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 2gyb_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKR 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.602 176.600 0.004 0.000 1.382 9 E CA 0.000 56.401 56.400 0.002 0.000 0.976 9 E CB 0.000 29.701 29.700 0.001 0.000 0.812 10 L N 0.913 122.139 121.223 0.004 0.000 2.514 10 L HA 0.123 4.463 4.340 -0.000 0.000 0.280 10 L C 0.134 177.008 176.870 0.008 0.000 1.223 10 L CA 0.374 55.218 54.840 0.007 0.000 0.864 10 L CB 0.316 42.379 42.059 0.007 0.000 1.118 10 L HN 0.557 nan 8.230 nan 0.000 0.494 11 Q N 2.466 122.272 119.800 0.011 0.000 2.340 11 Q HA 0.372 4.712 4.340 -0.000 0.000 0.268 11 Q C -1.421 174.588 176.000 0.015 0.000 1.031 11 Q CA -0.818 54.992 55.803 0.011 0.000 0.804 11 Q CB 1.887 30.632 28.738 0.011 0.000 1.286 11 Q HN 0.647 nan 8.270 nan 0.000 0.448 12 E N 2.093 122.302 120.200 0.015 0.000 2.227 12 E HA 0.505 4.855 4.350 -0.000 0.000 0.268 12 E C -1.322 175.290 176.600 0.020 0.000 0.990 12 E CA -0.581 55.831 56.400 0.019 0.000 0.856 12 E CB 1.638 31.349 29.700 0.017 0.000 1.159 12 E HN 0.270 nan 8.360 nan 0.000 0.401 13 K N 1.479 121.895 120.400 0.026 0.000 2.581 13 K HA 0.323 4.643 4.320 -0.000 0.000 0.249 13 K C -1.449 175.170 176.600 0.032 0.000 0.966 13 K CA -0.721 55.581 56.287 0.024 0.000 0.811 13 K CB 1.351 33.864 32.500 0.021 0.000 1.223 13 K HN 0.188 nan 8.250 nan 0.000 0.438 14 L N 4.872 126.113 121.223 0.030 0.000 2.342 14 L HA 0.245 4.585 4.340 -0.000 0.000 0.285 14 L C 1.362 178.253 176.870 0.036 0.000 1.095 14 L CA 0.339 55.202 54.840 0.039 0.000 0.843 14 L CB -0.084 41.996 42.059 0.036 0.000 1.201 14 L HN 0.694 nan 8.230 nan 0.000 0.445 15 I N 2.070 122.665 120.570 0.041 0.000 2.090 15 I HA -0.070 4.100 4.170 -0.000 0.000 0.236 15 I C 1.080 177.213 176.117 0.027 0.000 1.064 15 I CA 1.334 62.649 61.300 0.025 0.000 1.324 15 I CB -0.019 37.991 38.000 0.016 0.000 1.044 15 I HN 0.725 nan 8.210 nan 0.000 0.399 16 A N -0.541 122.307 122.820 0.047 0.000 2.597 16 A HA 0.619 4.939 4.320 -0.000 0.000 0.292 16 A C -1.522 176.119 177.584 0.095 0.000 1.057 16 A CA -0.376 51.693 52.037 0.053 0.000 0.674 16 A CB 1.561 20.578 19.000 0.029 0.000 1.278 16 A HN -0.068 nan 8.150 nan 0.000 0.416 17 V N 2.043 122.016 119.914 0.098 0.000 2.656 17 V HA 0.699 4.819 4.120 -0.000 0.000 0.307 17 V C -1.058 175.107 176.094 0.118 0.000 1.051 17 V CA -0.733 61.649 62.300 0.137 0.000 0.893 17 V CB 1.725 33.635 31.823 0.144 0.000 0.999 17 V HN 0.954 nan 8.190 nan 0.000 0.426 18 N N 5.262 124.035 118.700 0.122 0.000 2.314 18 N HA 0.403 5.143 4.740 -0.000 0.000 0.304 18 N C 0.677 176.145 175.510 -0.070 0.000 1.073 18 N CA -0.641 52.436 53.050 0.044 0.000 0.822 18 N CB 2.215 40.740 38.487 0.063 0.000 1.280 18 N HN 0.714 nan 8.380 nan 0.000 0.489 19 R N 1.996 122.377 120.500 -0.198 0.000 2.070 19 R HA -0.001 4.339 4.340 -0.000 0.000 0.232 19 R C -0.149 175.849 176.300 -0.503 0.000 1.138 19 R CA 0.988 56.747 56.100 -0.568 0.000 0.936 19 R CB -0.881 29.169 30.300 -0.416 0.000 0.839 19 R HN 0.575 nan 8.270 nan 0.000 0.429 20 V N 0.070 119.858 119.914 -0.209 0.000 3.550 20 V HA -0.215 3.905 4.120 -0.000 0.000 0.505 20 V C -0.500 175.582 176.094 -0.019 0.000 0.682 20 V CA 1.102 63.349 62.300 -0.089 0.000 2.053 20 V CB -1.114 30.672 31.823 -0.062 0.000 2.480 20 V HN 0.537 nan 8.190 nan 0.000 0.509 21 S N 5.032 120.763 115.700 0.052 0.000 2.572 21 S HA 0.788 5.258 4.470 -0.000 0.000 0.274 21 S C -0.796 173.825 174.600 0.034 0.000 1.150 21 S CA -0.400 57.878 58.200 0.130 0.000 0.944 21 S CB 1.686 65.072 63.200 0.309 0.000 1.071 21 S HN 1.087 nan 8.310 nan 0.000 0.479 22 K N 1.173 121.559 120.400 -0.024 0.000 2.375 22 K HA 0.572 4.892 4.320 -0.000 0.000 0.249 22 K C -0.571 175.986 176.600 -0.071 0.000 0.942 22 K CA -0.844 55.422 56.287 -0.035 0.000 0.806 22 K CB 1.278 33.761 32.500 -0.028 0.000 1.227 22 K HN 0.493 nan 8.250 nan 0.000 0.430 23 T N -0.116 114.408 114.554 -0.049 0.000 3.455 23 T HA 0.121 4.471 4.350 -0.000 0.000 0.286 23 T C 0.190 174.857 174.700 -0.055 0.000 1.157 23 T CA -0.738 61.328 62.100 -0.056 0.000 1.090 23 T CB -0.039 68.809 68.868 -0.032 0.000 1.112 23 T HN 0.439 nan 8.240 nan 0.000 0.779 24 V N 2.922 122.791 119.914 -0.075 0.000 2.732 24 V HA 0.331 4.451 4.120 -0.000 0.000 0.297 24 V C 0.621 176.683 176.094 -0.052 0.000 1.060 24 V CA -0.971 61.293 62.300 -0.060 0.000 1.038 24 V CB 0.881 32.663 31.823 -0.070 0.000 1.003 24 V HN 0.720 nan 8.190 nan 0.000 0.481 25 K N 4.254 124.631 120.400 -0.038 0.000 2.315 25 K HA 0.288 4.608 4.320 -0.000 0.000 0.281 25 K C 0.739 177.319 176.600 -0.034 0.000 1.086 25 K CA 1.083 57.352 56.287 -0.031 0.000 1.042 25 K CB -0.134 32.352 32.500 -0.022 0.000 0.949 25 K HN 1.236 nan 8.250 nan 0.000 0.450 26 G N 1.849 110.627 108.800 -0.037 0.000 2.318 26 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.172 26 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.172 26 G C 0.384 175.256 174.900 -0.048 0.000 1.002 26 G CA 0.099 45.177 45.100 -0.036 0.000 0.697 26 G HN 1.081 nan 8.290 nan 0.000 0.483 27 G N -0.716 108.046 108.800 -0.064 0.000 2.332 27 G HA2 0.430 4.390 3.960 -0.000 0.000 0.265 27 G HA3 0.430 4.390 3.960 -0.000 0.000 0.265 27 G C -1.363 173.452 174.900 -0.142 0.000 1.329 27 G CA -0.357 44.691 45.100 -0.087 0.000 0.949 27 G HN 0.638 nan 8.290 nan 0.000 0.476 28 R N 0.026 120.388 120.500 -0.229 0.000 2.337 28 R HA 0.528 4.868 4.340 -0.000 0.000 0.319 28 R C -0.439 175.459 176.300 -0.670 0.000 0.954 28 R CA -0.583 55.268 56.100 -0.414 0.000 0.840 28 R CB 1.818 31.845 30.300 -0.455 0.000 1.164 28 R HN 0.537 nan 8.270 nan 0.000 0.472 29 I N 3.833 124.117 120.570 -0.477 0.000 2.315 29 I HA 0.312 4.482 4.170 -0.000 0.000 0.291 29 I C -1.073 174.817 176.117 -0.379 0.000 1.006 29 I CA -0.616 60.458 61.300 -0.377 0.000 1.265 29 I CB 0.413 38.318 38.000 -0.158 0.000 1.387 29 I HN 0.385 nan 8.210 nan 0.000 0.475 30 F N 5.690 125.650 119.950 0.016 0.000 2.408 30 F HA 0.426 4.953 4.527 -0.000 0.000 0.344 30 F C 0.445 176.271 175.800 0.044 0.000 1.112 30 F CA -0.630 57.363 58.000 -0.012 0.000 1.096 30 F CB 1.669 40.675 39.000 0.011 0.000 1.129 30 F HN 0.438 nan 8.300 nan 0.000 0.486 31 S N 2.646 118.443 115.700 0.161 0.000 2.733 31 S HA 0.664 5.134 4.470 -0.000 0.000 0.294 31 S C -1.135 173.511 174.600 0.078 0.000 1.149 31 S CA -0.768 57.529 58.200 0.162 0.000 1.034 31 S CB 0.201 63.446 63.200 0.075 0.000 1.015 31 S HN 0.245 nan 8.310 nan 0.000 0.486 32 F N 2.674 122.643 119.950 0.032 0.000 2.412 32 F HA 0.563 5.090 4.527 0.000 0.000 0.348 32 F C 1.483 177.263 175.800 -0.032 0.000 1.102 32 F CA -0.312 57.694 58.000 0.010 0.000 1.196 32 F CB 1.400 40.403 39.000 0.005 0.000 1.144 32 F HN 0.746 nan 8.300 nan 0.000 0.541 33 T N -0.083 114.539 114.554 0.112 0.000 2.950 33 T HA 0.927 5.277 4.350 -0.000 0.000 0.288 33 T C -0.793 173.978 174.700 0.119 0.000 1.035 33 T CA -0.855 61.231 62.100 -0.023 0.000 1.028 33 T CB 1.913 70.756 68.868 -0.043 0.000 1.109 33 T HN 0.945 nan 8.240 nan 0.000 0.514 34 A N 1.593 124.482 122.820 0.114 0.000 2.532 34 A HA 0.623 4.943 4.320 -0.000 0.000 0.296 34 A C -1.242 176.574 177.584 0.387 0.000 1.058 34 A CA -0.889 51.290 52.037 0.237 0.000 0.729 34 A CB 1.060 20.134 19.000 0.124 0.000 1.285 34 A HN 0.888 nan 8.150 nan 0.000 0.396 35 L N 2.071 123.481 121.223 0.311 0.000 2.265 35 L HA 0.625 4.965 4.340 -0.000 0.000 0.289 35 L C 0.451 177.405 176.870 0.139 0.000 1.033 35 L CA -0.274 54.704 54.840 0.231 0.000 0.814 35 L CB 1.779 43.878 42.059 0.068 0.000 1.203 35 L HN 0.781 nan 8.230 nan 0.000 0.423 36 T N 2.826 117.460 114.554 0.134 0.000 2.912 36 T HA 0.679 5.029 4.350 -0.000 0.000 0.288 36 T C -0.840 173.915 174.700 0.092 0.000 1.030 36 T CA -0.446 61.708 62.100 0.090 0.000 1.020 36 T CB 1.576 70.485 68.868 0.068 0.000 1.056 36 T HN 0.192 nan 8.240 nan 0.000 0.480 37 V N 5.221 125.177 119.914 0.070 0.000 2.380 37 V HA 0.438 4.558 4.120 -0.000 0.000 0.286 37 V C 0.000 176.127 176.094 0.054 0.000 1.015 37 V CA -0.895 61.450 62.300 0.075 0.000 0.834 37 V CB 1.218 33.076 31.823 0.059 0.000 1.009 37 V HN 0.839 nan 8.190 nan 0.000 0.428 38 V N 1.892 121.839 119.914 0.055 0.000 2.439 38 V HA 1.066 5.186 4.120 -0.000 0.000 0.282 38 V C 0.368 176.486 176.094 0.039 0.000 1.039 38 V CA -0.082 62.240 62.300 0.037 0.000 0.913 38 V CB 1.101 32.938 31.823 0.024 0.000 0.983 38 V HN 0.981 nan 8.190 nan 0.000 0.460 39 G N 3.148 111.965 108.800 0.029 0.000 2.755 39 G HA2 0.503 4.463 3.960 -0.000 0.000 0.297 39 G HA3 0.503 4.463 3.960 -0.000 0.000 0.297 39 G C -0.446 174.465 174.900 0.018 0.000 1.441 39 G CA 0.064 45.179 45.100 0.026 0.000 0.964 39 G HN 0.794 nan 8.290 nan 0.000 0.540 40 D N -0.010 120.399 120.400 0.015 0.000 2.162 40 D HA 0.289 4.929 4.640 -0.000 0.000 0.203 40 D C 1.792 178.097 176.300 0.009 0.000 0.967 40 D CA 1.340 55.346 54.000 0.010 0.000 0.840 40 D CB 0.154 40.959 40.800 0.008 0.000 0.972 40 D HN 1.634 nan 8.370 nan 0.000 0.482 41 G N 0.228 109.034 108.800 0.010 0.000 2.175 41 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.182 41 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.182 41 G C 0.469 175.371 174.900 0.004 0.000 1.003 41 G CA 0.199 45.305 45.100 0.009 0.000 0.666 41 G HN 0.504 nan 8.290 nan 0.000 0.506 42 N N 0.142 118.844 118.700 0.003 0.000 2.197 42 N HA 0.415 5.155 4.740 -0.000 0.000 0.228 42 N C 1.270 176.780 175.510 0.000 0.000 1.212 42 N CA 0.726 53.776 53.050 -0.001 0.000 0.883 42 N CB 1.071 39.556 38.487 -0.003 0.000 1.107 42 N HN 1.380 nan 8.380 nan 0.000 0.519 43 G N 0.571 109.373 108.800 0.003 0.000 2.559 43 G HA2 -0.106 3.853 3.960 -0.000 0.000 0.202 43 G HA3 -0.106 3.853 3.960 -0.000 0.000 0.202 43 G C -0.323 174.582 174.900 0.008 0.000 0.992 43 G CA -0.671 44.430 45.100 0.002 0.000 0.764 43 G HN 0.231 nan 8.290 nan 0.000 0.525 44 R N 0.018 120.526 120.500 0.014 0.000 2.670 44 R HA 0.768 5.108 4.340 -0.000 0.000 0.289 44 R C -0.862 175.457 176.300 0.032 0.000 0.965 44 R CA -0.651 55.462 56.100 0.023 0.000 0.899 44 R CB 2.808 33.121 30.300 0.021 0.000 1.173 44 R HN 0.071 nan 8.270 nan 0.000 0.456 45 V N 0.021 119.965 119.914 0.050 0.000 3.102 45 V HA 0.822 4.942 4.120 -0.000 0.000 0.312 45 V C -0.148 176.014 176.094 0.112 0.000 1.135 45 V CA -0.956 61.387 62.300 0.071 0.000 1.022 45 V CB 2.451 34.315 31.823 0.067 0.000 1.056 45 V HN 0.964 nan 8.190 nan 0.000 0.436 46 G N 1.680 110.562 108.800 0.137 0.000 2.608 46 G HA2 0.623 4.583 3.960 -0.000 0.000 0.285 46 G HA3 0.623 4.583 3.960 -0.000 0.000 0.285 46 G C -1.349 173.664 174.900 0.188 0.000 1.407 46 G CA -0.483 44.703 45.100 0.143 0.000 1.276 46 G HN 0.725 nan 8.290 nan 0.000 0.587 47 F N 1.479 121.440 119.950 0.017 0.000 2.420 47 F HA 0.881 5.408 4.527 -0.000 0.000 0.342 47 F C 0.256 176.083 175.800 0.045 0.000 1.113 47 F CA -2.354 55.659 58.000 0.022 0.000 1.059 47 F CB 1.973 40.977 39.000 0.007 0.000 1.128 47 F HN 0.556 nan 8.300 nan 0.000 0.475 48 G N 2.411 111.241 108.800 0.050 0.000 2.591 48 G HA2 0.510 4.470 3.960 -0.000 0.000 0.306 48 G HA3 0.510 4.470 3.960 -0.000 0.000 0.306 48 G C -2.628 172.380 174.900 0.181 0.000 1.334 48 G CA -0.828 44.277 45.100 0.007 0.000 0.981 48 G HN 0.796 nan 8.290 nan 0.000 0.491 49 Y N 1.702 122.000 120.300 -0.004 0.000 2.517 49 Y HA 0.564 5.114 4.550 -0.000 0.000 0.346 49 Y C 0.193 176.105 175.900 0.019 0.000 1.113 49 Y CA -1.039 57.078 58.100 0.029 0.000 1.295 49 Y CB 1.013 39.508 38.460 0.058 0.000 1.094 49 Y HN 0.788 nan 8.280 nan 0.000 0.608 50 G N 3.146 111.847 108.800 -0.165 0.000 2.441 50 G HA2 0.613 4.573 3.960 -0.000 0.000 0.334 50 G HA3 0.613 4.573 3.960 -0.000 0.000 0.334 50 G C -1.195 173.552 174.900 -0.254 0.000 1.161 50 G CA -0.895 44.087 45.100 -0.196 0.000 0.935 50 G HN 0.269 nan 8.290 nan 0.000 0.488 51 K N -0.632 119.654 120.400 -0.189 0.000 2.185 51 K HA 0.879 5.199 4.320 -0.000 0.000 0.240 51 K C -0.127 176.452 176.600 -0.035 0.000 0.983 51 K CA -0.221 55.992 56.287 -0.123 0.000 0.873 51 K CB 2.149 34.581 32.500 -0.115 0.000 1.118 51 K HN 0.919 nan 8.250 nan 0.000 0.441 52 A N 0.341 123.178 122.820 0.028 0.000 2.590 52 A HA 0.309 4.629 4.320 -0.000 0.000 0.294 52 A C 0.220 177.877 177.584 0.120 0.000 1.046 52 A CA -0.834 51.231 52.037 0.045 0.000 0.684 52 A CB 0.798 19.804 19.000 0.011 0.000 1.279 52 A HN 0.728 nan 8.150 nan 0.000 0.415 53 R N 0.235 120.794 120.500 0.098 0.000 2.081 53 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 53 R C 0.432 176.777 176.300 0.074 0.000 1.131 53 R CA 1.734 57.925 56.100 0.151 0.000 0.960 53 R CB -0.123 30.231 30.300 0.090 0.000 0.856 53 R HN 0.544 nan 8.270 nan 0.000 0.436 54 E N 0.075 120.235 120.200 -0.066 0.000 2.222 54 E HA 0.181 4.531 4.350 -0.000 0.000 0.272 54 E C 0.826 177.246 176.600 -0.300 0.000 0.982 54 E CA -0.469 55.780 56.400 -0.252 0.000 0.842 54 E CB 1.942 31.549 29.700 -0.154 0.000 1.144 54 E HN -0.063 nan 8.360 nan 0.000 0.397 55 V N 4.857 124.481 119.914 -0.484 0.000 2.237 55 V HA -0.126 3.994 4.120 -0.000 0.000 0.245 55 V C -1.122 174.898 176.094 -0.124 0.000 1.046 55 V CA 2.121 64.241 62.300 -0.299 0.000 1.007 55 V CB -1.464 30.182 31.823 -0.296 0.000 0.638 55 V HN 0.761 nan 8.190 nan 0.000 0.445 56 P HA -0.156 nan 4.420 nan 0.000 0.218 56 P C 1.575 178.846 177.300 -0.049 0.000 1.149 56 P CA 2.161 65.221 63.100 -0.066 0.000 0.817 56 P CB -0.048 31.613 31.700 -0.065 0.000 0.785 57 A N 0.480 123.264 122.820 -0.059 0.000 1.972 57 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 57 A C 2.457 180.025 177.584 -0.027 0.000 1.169 57 A CA 2.010 54.023 52.037 -0.039 0.000 0.635 57 A CB -1.340 17.637 19.000 -0.038 0.000 0.810 57 A HN 0.271 nan 8.150 nan 0.000 0.446 58 A N -0.317 122.489 122.820 -0.023 0.000 1.935 58 A HA 0.130 4.450 4.320 -0.000 0.000 0.214 58 A C 1.951 179.532 177.584 -0.005 0.000 1.178 58 A CA 1.094 53.125 52.037 -0.011 0.000 0.640 58 A CB -0.324 18.688 19.000 0.019 0.000 0.825 58 A HN 0.363 nan 8.150 nan 0.000 0.447 59 I N 0.276 120.845 120.570 -0.001 0.000 2.142 59 I HA -0.229 3.941 4.170 -0.000 0.000 0.240 59 I C 2.586 178.704 176.117 0.003 0.000 1.078 59 I CA 1.317 62.623 61.300 0.010 0.000 1.343 59 I CB -1.492 36.510 38.000 0.004 0.000 1.046 59 I HN 0.376 nan 8.210 nan 0.000 0.405 60 Q N 0.730 120.525 119.800 -0.008 0.000 2.050 60 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 60 Q C 2.240 178.233 176.000 -0.011 0.000 0.980 60 Q CA 1.425 57.223 55.803 -0.010 0.000 0.840 60 Q CB -0.508 28.221 28.738 -0.014 0.000 0.898 60 Q HN 0.511 nan 8.270 nan 0.000 0.424 61 K N 0.421 120.812 120.400 -0.016 0.000 2.152 61 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 61 K C 1.969 178.556 176.600 -0.021 0.000 1.048 61 K CA 1.133 57.407 56.287 -0.021 0.000 0.933 61 K CB -0.018 32.465 32.500 -0.027 0.000 0.721 61 K HN 0.145 nan 8.250 nan 0.000 0.447 62 A N 1.192 124.005 122.820 -0.011 0.000 1.873 62 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 62 A C 2.120 179.705 177.584 0.003 0.000 1.186 62 A CA 1.566 53.606 52.037 0.004 0.000 0.616 62 A CB -0.455 18.569 19.000 0.039 0.000 0.823 62 A HN 0.326 nan 8.150 nan 0.000 0.442 63 M N -0.857 118.746 119.600 0.005 0.000 2.149 63 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 63 M C 2.149 178.440 176.300 -0.014 0.000 1.064 63 M CA 1.962 57.263 55.300 0.002 0.000 1.102 63 M CB -0.408 32.194 32.600 0.004 0.000 1.369 63 M HN 0.656 nan 8.290 nan 0.000 0.408 64 E N 0.639 120.828 120.200 -0.019 0.000 2.106 64 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 64 E C 1.821 178.397 176.600 -0.041 0.000 0.984 64 E CA 0.956 57.340 56.400 -0.025 0.000 0.806 64 E CB 0.260 29.946 29.700 -0.023 0.000 0.750 64 E HN 0.302 nan 8.360 nan 0.000 0.458 65 K N 0.093 120.463 120.400 -0.050 0.000 2.155 65 K HA -0.010 4.310 4.320 -0.000 0.000 0.203 65 K C 1.998 178.519 176.600 -0.132 0.000 1.052 65 K CA 0.897 57.135 56.287 -0.082 0.000 0.948 65 K CB -0.181 32.274 32.500 -0.075 0.000 0.728 65 K HN 0.152 nan 8.250 nan 0.000 0.448 66 A N 1.699 124.457 122.820 -0.103 0.000 1.930 66 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 66 A C 2.116 179.647 177.584 -0.088 0.000 1.175 66 A CA 1.094 53.059 52.037 -0.120 0.000 0.627 66 A CB -0.296 18.688 19.000 -0.028 0.000 0.815 66 A HN 0.236 nan 8.150 nan 0.000 0.443 67 R N -1.438 119.030 120.500 -0.053 0.000 2.236 67 R HA 0.014 4.354 4.340 -0.000 0.000 0.208 67 R C 2.161 178.436 176.300 -0.042 0.000 1.036 67 R CA 1.015 57.096 56.100 -0.033 0.000 1.001 67 R CB -0.105 30.183 30.300 -0.020 0.000 0.896 67 R HN 0.338 nan 8.270 nan 0.000 0.464 68 R N 0.977 121.438 120.500 -0.065 0.000 2.161 68 R HA 0.044 4.384 4.340 -0.000 0.000 0.213 68 R C 0.280 176.536 176.300 -0.073 0.000 1.055 68 R CA 0.861 56.925 56.100 -0.060 0.000 0.996 68 R CB 0.089 30.351 30.300 -0.063 0.000 0.901 68 R HN -0.016 nan 8.270 nan 0.000 0.456 69 N N 0.773 119.396 118.700 -0.129 0.000 2.800 69 N HA 0.191 4.931 4.740 -0.000 0.000 0.240 69 N C -1.275 174.193 175.510 -0.071 0.000 1.096 69 N CA -0.098 52.869 53.050 -0.140 0.000 0.877 69 N CB 0.404 38.697 38.487 -0.323 0.000 1.138 69 N HN 0.074 nan 8.380 nan 0.000 0.509 70 M N 2.372 121.981 119.600 0.014 0.000 2.578 70 M HA 0.499 4.979 4.480 -0.000 0.000 0.321 70 M C -0.203 176.151 176.300 0.090 0.000 1.182 70 M CA -1.125 54.215 55.300 0.067 0.000 0.965 70 M CB 1.853 34.475 32.600 0.037 0.000 1.694 70 M HN 0.278 nan 8.290 nan 0.000 0.461 71 I N -0.260 120.372 120.570 0.104 0.000 2.957 71 I HA 0.544 4.714 4.170 -0.000 0.000 0.310 71 I C -0.897 175.249 176.117 0.047 0.000 1.063 71 I CA -0.806 60.541 61.300 0.079 0.000 1.033 71 I CB 1.596 39.648 38.000 0.088 0.000 1.230 71 I HN 0.653 nan 8.210 nan 0.000 0.447 72 N N 3.221 121.940 118.700 0.032 0.000 2.626 72 N HA 0.308 5.048 4.740 -0.000 0.000 0.242 72 N C -0.682 174.831 175.510 0.005 0.000 1.005 72 N CA -0.586 52.475 53.050 0.018 0.000 0.905 72 N CB 1.478 39.974 38.487 0.015 0.000 1.128 72 N HN 0.738 nan 8.380 nan 0.000 0.512 73 V N 0.005 119.918 119.914 -0.001 0.000 2.470 73 V HA 0.533 4.653 4.120 -0.000 0.000 0.276 73 V C 0.954 177.035 176.094 -0.022 0.000 1.040 73 V CA -1.115 61.174 62.300 -0.019 0.000 1.008 73 V CB 0.102 31.910 31.823 -0.024 0.000 0.990 73 V HN 0.654 nan 8.190 nan 0.000 0.477 74 A N 6.969 129.770 122.820 -0.032 0.000 2.981 74 A HA 0.479 4.798 4.320 -0.000 0.000 0.280 74 A C 0.377 177.939 177.584 -0.036 0.000 1.743 74 A CA -0.355 51.664 52.037 -0.029 0.000 1.430 74 A CB -0.975 18.007 19.000 -0.031 0.000 1.085 74 A HN 0.927 nan 8.150 nan 0.000 0.597 75 L N 1.293 122.500 121.223 -0.026 0.000 2.461 75 L HA 0.113 4.453 4.340 -0.000 0.000 0.272 75 L C -0.084 176.774 176.870 -0.020 0.000 1.197 75 L CA 0.067 54.893 54.840 -0.024 0.000 0.836 75 L CB 0.286 42.337 42.059 -0.013 0.000 1.105 75 L HN 0.605 nan 8.230 nan 0.000 0.477 76 N N 2.357 121.046 118.700 -0.019 0.000 2.609 76 N HA 0.231 4.971 4.740 -0.000 0.000 0.268 76 N C -0.965 174.542 175.510 -0.004 0.000 1.106 76 N CA -0.575 52.468 53.050 -0.012 0.000 0.823 76 N CB 0.818 39.296 38.487 -0.016 0.000 1.263 76 N HN 0.551 nan 8.380 nan 0.000 0.533 77 N N 1.368 120.066 118.700 -0.002 0.000 2.756 77 N HA -0.213 4.527 4.740 -0.000 0.000 0.248 77 N C 0.441 175.963 175.510 0.021 0.000 1.062 77 N CA 0.350 53.402 53.050 0.003 0.000 0.696 77 N CB -0.743 37.748 38.487 0.006 0.000 0.946 77 N HN 0.906 nan 8.380 nan 0.000 0.548 78 G N -0.985 107.828 108.800 0.022 0.000 2.153 78 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.252 78 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.252 78 G C 0.287 175.225 174.900 0.063 0.000 0.994 78 G CA 1.302 46.442 45.100 0.067 0.000 0.698 78 G HN 1.001 nan 8.290 nan 0.000 0.521 79 T N -3.318 111.247 114.554 0.019 0.000 2.716 79 T HA 0.808 5.158 4.350 -0.000 0.000 0.286 79 T C -0.204 174.477 174.700 -0.033 0.000 1.052 79 T CA -1.138 60.958 62.100 -0.007 0.000 1.024 79 T CB 2.132 70.995 68.868 -0.009 0.000 1.349 79 T HN 0.387 nan 8.240 nan 0.000 0.525 80 L N 1.049 122.237 121.223 -0.058 0.000 2.376 80 L HA 0.499 4.839 4.340 -0.000 0.000 0.267 80 L C 1.477 178.290 176.870 -0.095 0.000 1.035 80 L CA -0.588 54.197 54.840 -0.091 0.000 0.800 80 L CB 1.032 43.016 42.059 -0.125 0.000 1.290 80 L HN 0.865 nan 8.230 nan 0.000 0.462 81 Q N 0.365 120.077 119.800 -0.147 0.000 1.864 81 Q HA -0.028 4.312 4.340 -0.000 0.000 0.219 81 Q C -0.169 175.785 176.000 -0.076 0.000 0.975 81 Q CA 1.288 57.017 55.803 -0.122 0.000 0.862 81 Q CB -0.268 28.367 28.738 -0.172 0.000 0.913 81 Q HN 0.754 nan 8.270 nan 0.000 0.431 82 H N -1.873 117.184 119.070 -0.021 0.000 2.621 82 H HA 0.608 5.164 4.556 -0.000 0.000 0.360 82 H C -2.676 172.626 175.328 -0.044 0.000 1.163 82 H CA -3.084 52.953 56.048 -0.019 0.000 1.194 82 H CB 0.278 30.040 29.762 -0.000 0.000 1.649 82 H HN -0.112 nan 8.280 nan 0.000 0.532 83 P HA 0.124 nan 4.420 nan 0.000 0.266 83 P C -0.767 176.618 177.300 0.142 0.000 1.195 83 P CA -0.127 62.976 63.100 0.004 0.000 0.768 83 P CB 0.696 32.418 31.700 0.037 0.000 0.838 84 V N 2.687 122.587 119.914 -0.022 0.000 2.925 84 V HA 0.447 4.567 4.120 -0.000 0.000 0.311 84 V C -0.248 175.944 176.094 0.163 0.000 1.104 84 V CA -0.618 61.749 62.300 0.113 0.000 0.954 84 V CB 2.403 34.272 31.823 0.077 0.000 1.022 84 V HN 0.411 nan 8.190 nan 0.000 0.427 85 K N 2.176 122.735 120.400 0.265 0.000 2.592 85 K HA 0.564 4.884 4.320 -0.000 0.000 0.212 85 K C 0.033 176.745 176.600 0.188 0.000 1.013 85 K CA -0.292 56.197 56.287 0.336 0.000 1.034 85 K CB 0.996 33.725 32.500 0.380 0.000 1.292 85 K HN 0.990 nan 8.250 nan 0.000 0.521 86 G N 1.498 110.383 108.800 0.143 0.000 2.415 86 G HA2 0.378 4.338 3.960 -0.000 0.000 0.269 86 G HA3 0.378 4.338 3.960 -0.000 0.000 0.269 86 G C -0.239 174.727 174.900 0.111 0.000 1.209 86 G CA -0.535 44.625 45.100 0.099 0.000 0.835 86 G HN 0.408 nan 8.290 nan 0.000 0.534 87 V N 0.569 120.538 119.914 0.092 0.000 2.320 87 V HA 0.385 4.505 4.120 -0.000 0.000 0.268 87 V C -0.232 175.913 176.094 0.086 0.000 1.021 87 V CA -1.223 61.132 62.300 0.092 0.000 0.813 87 V CB 0.553 32.415 31.823 0.065 0.000 1.054 87 V HN 0.834 nan 8.190 nan 0.000 0.444 88 H N 2.971 122.050 119.070 0.015 0.000 2.548 88 H HA 0.413 4.969 4.556 -0.000 0.000 0.331 88 H C 1.040 176.373 175.328 0.009 0.000 1.093 88 H CA 1.650 57.701 56.048 0.004 0.000 1.367 88 H CB 1.788 31.541 29.762 -0.015 0.000 1.455 88 H HN 1.073 nan 8.280 nan 0.000 0.519 89 T N 2.818 117.335 114.554 -0.061 0.000 9.189 89 T HA -0.335 4.015 4.350 -0.000 0.000 0.277 89 T C 1.604 176.348 174.700 0.074 0.000 1.568 89 T CA 3.142 65.270 62.100 0.048 0.000 1.600 89 T CB -1.337 67.656 68.868 0.208 0.000 1.891 89 T HN 0.887 nan 8.240 nan 0.000 0.389 90 G N 0.443 109.296 108.800 0.088 0.000 2.623 90 G HA2 0.347 4.307 3.960 -0.000 0.000 0.214 90 G HA3 0.347 4.307 3.960 -0.000 0.000 0.214 90 G C 0.743 175.687 174.900 0.074 0.000 1.138 90 G CA 0.966 46.104 45.100 0.063 0.000 0.794 90 G HN 0.827 nan 8.290 nan 0.000 0.535 91 S N -0.508 115.249 115.700 0.095 0.000 2.614 91 S HA 0.612 5.082 4.470 -0.000 0.000 0.265 91 S C 0.096 174.759 174.600 0.104 0.000 1.303 91 S CA -0.359 57.890 58.200 0.081 0.000 1.000 91 S CB 1.619 64.847 63.200 0.046 0.000 0.935 91 S HN 0.413 nan 8.310 nan 0.000 0.551 92 R N 0.330 120.896 120.500 0.111 0.000 2.566 92 R HA 0.573 4.913 4.340 -0.000 0.000 0.271 92 R C -1.969 174.417 176.300 0.143 0.000 1.071 92 R CA -0.574 55.624 56.100 0.164 0.000 0.915 92 R CB 1.336 31.785 30.300 0.248 0.000 1.228 92 R HN 0.556 nan 8.270 nan 0.000 0.449 93 V N 0.828 120.835 119.914 0.156 0.000 2.709 93 V HA 0.736 4.856 4.120 -0.000 0.000 0.308 93 V C -1.351 174.886 176.094 0.237 0.000 1.062 93 V CA -0.900 61.461 62.300 0.102 0.000 0.901 93 V CB 1.732 33.568 31.823 0.021 0.000 1.003 93 V HN 0.668 nan 8.190 nan 0.000 0.425 94 F N 4.861 124.827 119.950 0.027 0.000 2.546 94 F HA 0.900 5.427 4.527 0.000 0.000 0.320 94 F C -0.512 175.303 175.800 0.026 0.000 1.076 94 F CA -1.274 56.782 58.000 0.095 0.000 0.928 94 F CB 2.341 41.496 39.000 0.258 0.000 1.189 94 F HN 0.877 nan 8.300 nan 0.000 0.465 95 M N 5.120 124.191 119.600 -0.882 0.000 2.446 95 M HA 0.406 4.886 4.480 -0.000 0.000 0.294 95 M C -2.068 173.693 176.300 -0.898 0.000 1.158 95 M CA -0.377 54.524 55.300 -0.664 0.000 0.899 95 M CB 2.155 34.559 32.600 -0.326 0.000 1.687 95 M HN 0.748 nan 8.290 nan 0.000 0.455 96 Q N 5.017 124.519 119.800 -0.497 0.000 2.275 96 Q HA 0.518 4.858 4.340 -0.000 0.000 0.258 96 Q C -2.742 173.173 176.000 -0.140 0.000 0.960 96 Q CA -1.629 53.995 55.803 -0.298 0.000 0.801 96 Q CB 2.613 31.248 28.738 -0.173 0.000 1.302 96 Q HN 0.347 nan 8.270 nan 0.000 0.433 97 P HA 0.178 nan 4.420 nan 0.000 0.269 97 P C -1.494 175.786 177.300 -0.034 0.000 1.217 97 P CA 0.185 63.250 63.100 -0.059 0.000 0.783 97 P CB 0.737 32.413 31.700 -0.040 0.000 0.898 98 A N 0.949 123.753 122.820 -0.027 0.000 2.574 98 A HA 0.582 4.902 4.320 -0.000 0.000 0.297 98 A C -0.096 177.484 177.584 -0.007 0.000 1.062 98 A CA -0.456 51.572 52.037 -0.015 0.000 0.686 98 A CB 0.702 19.688 19.000 -0.024 0.000 1.285 98 A HN 0.521 nan 8.150 nan 0.000 0.403 99 S N 0.954 116.655 115.700 0.002 0.000 2.580 99 S HA 0.299 4.769 4.470 -0.000 0.000 0.261 99 S C 0.371 174.981 174.600 0.016 0.000 1.366 99 S CA 0.324 58.530 58.200 0.010 0.000 0.996 99 S CB -0.067 63.140 63.200 0.011 0.000 0.902 99 S HN 1.034 nan 8.310 nan 0.000 0.566 100 E N 0.020 120.241 120.200 0.035 0.000 2.425 100 E HA 0.386 4.736 4.350 -0.000 0.000 0.258 100 E C 0.959 177.582 176.600 0.039 0.000 1.151 100 E CA -0.395 56.045 56.400 0.067 0.000 0.958 100 E CB -0.533 29.216 29.700 0.083 0.000 0.968 100 E HN 1.435 nan 8.360 nan 0.000 0.451 101 G N 1.301 110.129 108.800 0.047 0.000 2.176 101 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.252 101 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.252 101 G C 0.511 175.393 174.900 -0.029 0.000 1.024 101 G CA 0.523 45.631 45.100 0.014 0.000 0.755 101 G HN 0.560 nan 8.290 nan 0.000 0.507 102 T N -0.668 113.843 114.554 -0.070 0.000 3.087 102 T HA 0.517 4.867 4.350 -0.000 0.000 0.237 102 T C 1.462 176.094 174.700 -0.114 0.000 0.990 102 T CA 1.601 63.655 62.100 -0.075 0.000 1.160 102 T CB 0.198 69.028 68.868 -0.064 0.000 0.923 102 T HN 2.178 nan 8.240 nan 0.000 0.442 103 G N 1.867 110.545 108.800 -0.202 0.000 2.785 103 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.686 103 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.686 103 G C -0.575 174.234 174.900 -0.151 0.000 1.155 103 G CA -1.057 43.915 45.100 -0.214 0.000 0.760 103 G HN 0.324 nan 8.290 nan 0.000 0.624 104 I N 2.806 123.291 120.570 -0.141 0.000 2.577 104 I HA 0.064 4.234 4.170 -0.000 0.000 0.299 104 I C 0.831 176.905 176.117 -0.073 0.000 1.157 104 I CA -0.218 61.025 61.300 -0.094 0.000 1.418 104 I CB -0.456 37.499 38.000 -0.074 0.000 1.467 104 I HN 0.270 nan 8.210 nan 0.000 0.624 105 I N 6.056 126.586 120.570 -0.067 0.000 2.282 105 I HA 0.509 4.679 4.170 -0.000 0.000 0.290 105 I C 0.622 176.708 176.117 -0.052 0.000 1.090 105 I CA 0.001 61.270 61.300 -0.052 0.000 1.231 105 I CB 0.064 38.038 38.000 -0.043 0.000 1.434 105 I HN 0.619 nan 8.210 nan 0.000 0.487 106 A N 4.385 127.174 122.820 -0.052 0.000 2.493 106 A HA 0.787 5.107 4.320 -0.000 0.000 0.300 106 A C -0.087 177.465 177.584 -0.054 0.000 1.152 106 A CA -0.328 51.674 52.037 -0.058 0.000 0.643 106 A CB 0.421 19.382 19.000 -0.066 0.000 1.316 106 A HN 0.563 nan 8.150 nan 0.000 0.469 107 G N -0.899 107.865 108.800 -0.060 0.000 2.594 107 G HA2 0.444 4.404 3.960 -0.000 0.000 0.243 107 G HA3 0.444 4.404 3.960 -0.000 0.000 0.243 107 G C 1.105 175.977 174.900 -0.046 0.000 1.229 107 G CA 0.411 45.479 45.100 -0.054 0.000 0.843 107 G HN 1.715 nan 8.290 nan 0.000 0.578 108 G N 0.271 109.048 108.800 -0.038 0.000 2.432 108 G HA2 0.027 3.987 3.960 -0.000 0.000 0.219 108 G HA3 0.027 3.987 3.960 -0.000 0.000 0.219 108 G C 1.868 176.749 174.900 -0.033 0.000 1.135 108 G CA 1.600 46.682 45.100 -0.030 0.000 0.767 108 G HN 0.928 nan 8.290 nan 0.000 0.550 109 A N 0.284 123.078 122.820 -0.043 0.000 1.969 109 A HA 0.174 4.494 4.320 -0.000 0.000 0.218 109 A C 2.415 179.965 177.584 -0.056 0.000 1.169 109 A CA 1.554 53.561 52.037 -0.051 0.000 0.635 109 A CB -0.208 18.752 19.000 -0.067 0.000 0.810 109 A HN 0.404 nan 8.150 nan 0.000 0.445 110 M N -2.046 117.518 119.600 -0.060 0.000 2.325 110 M HA 0.064 4.544 4.480 -0.000 0.000 0.265 110 M C 2.363 178.632 176.300 -0.052 0.000 1.094 110 M CA 0.865 56.126 55.300 -0.065 0.000 1.161 110 M CB -0.222 32.334 32.600 -0.073 0.000 1.358 110 M HN 0.369 nan 8.290 nan 0.000 0.446 111 R N 0.999 121.471 120.500 -0.047 0.000 2.080 111 R HA -0.159 4.181 4.340 -0.000 0.000 0.236 111 R C 2.184 178.469 176.300 -0.026 0.000 1.137 111 R CA 1.970 58.046 56.100 -0.039 0.000 0.943 111 R CB -0.377 29.902 30.300 -0.036 0.000 0.846 111 R HN 0.367 nan 8.270 nan 0.000 0.431 112 A N 0.063 122.871 122.820 -0.021 0.000 1.986 112 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 112 A C 2.177 179.760 177.584 -0.003 0.000 1.171 112 A CA 1.791 53.824 52.037 -0.008 0.000 0.640 112 A CB -0.365 18.633 19.000 -0.003 0.000 0.811 112 A HN 0.266 nan 8.150 nan 0.000 0.451 113 V N -0.493 119.414 119.914 -0.013 0.000 2.788 113 V HA -0.089 4.031 4.120 -0.000 0.000 0.251 113 V C 2.308 178.394 176.094 -0.014 0.000 1.068 113 V CA 1.321 63.615 62.300 -0.009 0.000 1.090 113 V CB -0.471 31.333 31.823 -0.031 0.000 0.710 113 V HN 0.541 nan 8.190 nan 0.000 0.467 114 L N -0.578 120.631 121.223 -0.024 0.000 2.162 114 L HA -0.009 4.331 4.340 -0.000 0.000 0.205 114 L C 2.504 179.368 176.870 -0.010 0.000 1.086 114 L CA 1.073 55.898 54.840 -0.026 0.000 0.778 114 L CB -0.495 41.539 42.059 -0.041 0.000 0.928 114 L HN 0.307 nan 8.230 nan 0.000 0.446 115 E N 0.449 120.645 120.200 -0.006 0.000 2.038 115 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 115 E C 2.168 178.776 176.600 0.014 0.000 1.000 115 E CA 1.871 58.275 56.400 0.007 0.000 0.803 115 E CB -0.227 29.477 29.700 0.006 0.000 0.750 115 E HN 0.452 nan 8.360 nan 0.000 0.448 116 V N -1.008 118.913 119.914 0.013 0.000 2.759 116 V HA -0.013 4.107 4.120 -0.000 0.000 0.256 116 V C 2.186 178.289 176.094 0.015 0.000 1.080 116 V CA 1.446 63.756 62.300 0.016 0.000 1.101 116 V CB -0.637 31.199 31.823 0.021 0.000 0.698 116 V HN 0.197 nan 8.190 nan 0.000 0.477 117 A N 0.419 123.246 122.820 0.011 0.000 2.121 117 A HA 0.330 4.650 4.320 -0.000 0.000 0.218 117 A C 2.291 179.879 177.584 0.006 0.000 1.154 117 A CA 1.677 53.718 52.037 0.007 0.000 0.679 117 A CB -0.868 18.129 19.000 -0.005 0.000 0.795 117 A HN 1.698 nan 8.150 nan 0.000 0.458 118 G N -2.370 106.437 108.800 0.013 0.000 2.213 118 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.226 118 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.226 118 G C 0.240 175.159 174.900 0.032 0.000 0.992 118 G CA -0.025 45.086 45.100 0.018 0.000 0.632 118 G HN 0.855 nan 8.290 nan 0.000 0.511 119 V N 1.493 121.421 119.914 0.022 0.000 2.540 119 V HA 0.303 4.423 4.120 -0.000 0.000 0.297 119 V C 1.497 177.633 176.094 0.070 0.000 1.024 119 V CA 1.317 63.633 62.300 0.026 0.000 1.105 119 V CB 1.171 32.987 31.823 -0.011 0.000 0.938 119 V HN 0.501 nan 8.190 nan 0.000 0.482 120 H N 3.891 122.946 119.070 -0.025 0.000 2.557 120 H HA 0.286 4.842 4.556 -0.000 0.000 0.281 120 H C 0.394 175.709 175.328 -0.022 0.000 0.990 120 H CA 0.559 56.594 56.048 -0.020 0.000 1.278 120 H CB 0.608 30.360 29.762 -0.017 0.000 1.451 120 H HN 0.671 nan 8.280 nan 0.000 0.516 121 N N 0.216 118.875 118.700 -0.069 0.000 2.287 121 N HA 0.436 5.176 4.740 -0.000 0.000 0.289 121 N C -1.829 173.639 175.510 -0.070 0.000 1.066 121 N CA -0.370 52.609 53.050 -0.118 0.000 0.841 121 N CB 3.078 41.515 38.487 -0.084 0.000 1.599 121 N HN 0.064 nan 8.380 nan 0.000 0.476 122 V N 1.647 121.513 119.914 -0.080 0.000 3.106 122 V HA 0.352 4.472 4.120 -0.000 0.000 0.280 122 V C -1.996 174.052 176.094 -0.077 0.000 1.525 122 V CA -0.806 61.447 62.300 -0.078 0.000 0.999 122 V CB 2.406 34.178 31.823 -0.085 0.000 1.186 122 V HN 0.514 nan 8.190 nan 0.000 0.448 123 L N 5.600 126.774 121.223 -0.080 0.000 2.313 123 L HA 1.006 5.346 4.340 -0.000 0.000 0.283 123 L C -0.160 176.658 176.870 -0.087 0.000 1.013 123 L CA 0.504 55.309 54.840 -0.059 0.000 0.816 123 L CB 0.979 43.026 42.059 -0.020 0.000 1.236 123 L HN 1.191 nan 8.230 nan 0.000 0.419 124 A N 5.600 128.385 122.820 -0.060 0.000 2.583 124 A HA 0.862 5.182 4.320 -0.000 0.000 0.289 124 A C -1.340 176.221 177.584 -0.040 0.000 1.151 124 A CA -0.657 51.342 52.037 -0.064 0.000 0.695 124 A CB 2.096 21.037 19.000 -0.099 0.000 1.290 124 A HN 0.685 nan 8.150 nan 0.000 0.419 125 K N -0.732 119.618 120.400 -0.082 0.000 2.610 125 K HA 0.624 4.944 4.320 -0.000 0.000 0.278 125 K C -1.564 174.780 176.600 -0.427 0.000 0.964 125 K CA -0.218 55.928 56.287 -0.235 0.000 0.859 125 K CB 1.912 34.251 32.500 -0.268 0.000 1.434 125 K HN 1.504 nan 8.250 nan 0.000 0.410 126 A N 2.539 125.106 122.820 -0.422 0.000 2.317 126 A HA 0.701 5.020 4.320 -0.000 0.000 0.327 126 A C -1.624 175.700 177.584 -0.434 0.000 1.178 126 A CA -0.407 51.421 52.037 -0.349 0.000 0.817 126 A CB 0.280 19.185 19.000 -0.158 0.000 1.189 126 A HN 0.520 nan 8.150 nan 0.000 0.489 127 Y N 0.839 121.155 120.300 0.026 0.000 2.650 127 Y HA 0.641 5.191 4.550 -0.000 0.000 0.331 127 Y C 1.375 177.281 175.900 0.010 0.000 1.082 127 Y CA -0.037 58.071 58.100 0.013 0.000 1.171 127 Y CB 0.888 39.352 38.460 0.006 0.000 1.326 127 Y HN 1.344 nan 8.280 nan 0.000 0.513 128 G N 0.306 109.222 108.800 0.193 0.000 2.652 128 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.318 128 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.318 128 G C 0.241 175.182 174.900 0.068 0.000 1.295 128 G CA 0.166 45.327 45.100 0.102 0.000 0.999 128 G HN 0.853 nan 8.290 nan 0.000 0.548 129 S N -0.562 115.170 115.700 0.054 0.000 2.560 129 S HA 0.414 4.884 4.470 -0.000 0.000 0.284 129 S C 1.175 175.787 174.600 0.019 0.000 1.327 129 S CA 1.323 59.543 58.200 0.034 0.000 1.055 129 S CB 0.841 64.063 63.200 0.037 0.000 0.868 129 S HN 1.469 nan 8.310 nan 0.000 0.506 130 T N 4.420 118.975 114.554 0.002 0.000 3.293 130 T HA 0.199 4.549 4.350 -0.000 0.000 0.276 130 T C 0.170 174.852 174.700 -0.031 0.000 1.003 130 T CA -0.600 61.489 62.100 -0.018 0.000 0.916 130 T CB -0.727 68.130 68.868 -0.019 0.000 1.134 130 T HN 0.656 nan 8.240 nan 0.000 0.530 131 N N 3.047 121.728 118.700 -0.032 0.000 2.447 131 N HA 0.063 4.803 4.740 -0.000 0.000 0.263 131 N C -1.308 174.154 175.510 -0.081 0.000 1.226 131 N CA -1.275 51.746 53.050 -0.047 0.000 0.906 131 N CB 1.790 40.252 38.487 -0.042 0.000 1.060 131 N HN 0.205 nan 8.380 nan 0.000 0.468 132 P HA -0.134 nan 4.420 nan 0.000 0.219 132 P C 1.175 178.376 177.300 -0.165 0.000 1.146 132 P CA 1.018 64.056 63.100 -0.103 0.000 0.808 132 P CB 0.398 32.052 31.700 -0.077 0.000 0.779 133 I N -0.032 120.415 120.570 -0.204 0.000 2.703 133 I HA -0.029 4.141 4.170 -0.000 0.000 0.259 133 I C 2.150 178.088 176.117 -0.300 0.000 1.151 133 I CA 0.950 62.062 61.300 -0.314 0.000 1.470 133 I CB -0.905 36.879 38.000 -0.361 0.000 1.112 133 I HN -0.109 nan 8.210 nan 0.000 0.437 134 N N 0.224 118.773 118.700 -0.252 0.000 2.415 134 N HA -0.022 4.718 4.740 -0.000 0.000 0.176 134 N C 2.002 177.329 175.510 -0.305 0.000 1.042 134 N CA 1.371 54.208 53.050 -0.356 0.000 0.902 134 N CB 0.232 38.624 38.487 -0.157 0.000 0.986 134 N HN 0.359 nan 8.380 nan 0.000 0.447 135 V N -0.271 119.529 119.914 -0.191 0.000 2.488 135 V HA -0.087 4.033 4.120 -0.000 0.000 0.246 135 V C 2.527 178.520 176.094 -0.168 0.000 1.046 135 V CA 1.212 63.428 62.300 -0.140 0.000 1.053 135 V CB -1.240 30.521 31.823 -0.103 0.000 0.679 135 V HN 0.092 nan 8.190 nan 0.000 0.458 136 V N -0.487 119.310 119.914 -0.195 0.000 2.343 136 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 136 V C 2.770 178.682 176.094 -0.302 0.000 1.051 136 V CA 2.152 64.331 62.300 -0.202 0.000 1.036 136 V CB -1.217 30.510 31.823 -0.160 0.000 0.654 136 V HN 0.427 nan 8.190 nan 0.000 0.451 137 R N 1.625 121.918 120.500 -0.345 0.000 2.070 137 R HA 0.158 4.498 4.340 -0.000 0.000 0.233 137 R C 2.582 178.738 176.300 -0.240 0.000 1.137 137 R CA 1.987 57.859 56.100 -0.379 0.000 0.945 137 R CB -1.593 28.466 30.300 -0.401 0.000 0.845 137 R HN 0.592 nan 8.270 nan 0.000 0.430 138 A N -0.278 122.450 122.820 -0.152 0.000 2.032 138 A HA -0.187 4.133 4.320 -0.000 0.000 0.221 138 A C 2.011 179.552 177.584 -0.071 0.000 1.165 138 A CA 2.171 54.194 52.037 -0.024 0.000 0.645 138 A CB -0.860 18.156 19.000 0.026 0.000 0.807 138 A HN 0.388 nan 8.150 nan 0.000 0.453 139 T N 0.562 115.035 114.554 -0.136 0.000 2.770 139 T HA -0.080 4.270 4.350 -0.000 0.000 0.263 139 T C 1.787 176.389 174.700 -0.163 0.000 1.039 139 T CA 1.577 63.597 62.100 -0.132 0.000 1.142 139 T CB -0.468 68.316 68.868 -0.139 0.000 0.868 139 T HN 0.710 nan 8.240 nan 0.000 0.435 140 I N 0.788 121.190 120.570 -0.280 0.000 2.493 140 I HA -0.002 4.168 4.170 -0.000 0.000 0.254 140 I C 1.574 177.574 176.117 -0.194 0.000 1.160 140 I CA 1.274 62.383 61.300 -0.318 0.000 1.445 140 I CB -0.615 36.922 38.000 -0.772 0.000 1.086 140 I HN -0.024 nan 8.210 nan 0.000 0.433 141 D N 1.766 122.073 120.400 -0.154 0.000 2.123 141 D HA -0.053 4.587 4.640 -0.000 0.000 0.200 141 D C 2.343 178.628 176.300 -0.025 0.000 0.976 141 D CA 1.683 55.651 54.000 -0.055 0.000 0.831 141 D CB -0.334 40.462 40.800 -0.007 0.000 0.974 141 D HN 0.550 nan 8.370 nan 0.000 0.469 142 G N 0.899 109.681 108.800 -0.031 0.000 2.443 142 G HA2 -0.139 3.820 3.960 -0.000 0.000 0.219 142 G HA3 -0.139 3.820 3.960 -0.000 0.000 0.219 142 G C 1.728 176.610 174.900 -0.031 0.000 1.131 142 G CA 0.043 45.135 45.100 -0.013 0.000 0.775 142 G HN 0.230 nan 8.290 nan 0.000 0.547 143 L N -0.034 121.158 121.223 -0.052 0.000 2.465 143 L HA 0.079 4.419 4.340 -0.000 0.000 0.224 143 L C 2.547 179.400 176.870 -0.029 0.000 1.145 143 L CA 0.600 55.409 54.840 -0.052 0.000 0.834 143 L CB -0.134 41.892 42.059 -0.055 0.000 0.944 143 L HN 0.308 nan 8.230 nan 0.000 0.451 144 E N -0.221 119.971 120.200 -0.013 0.000 2.127 144 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 144 E C 1.414 178.025 176.600 0.019 0.000 0.964 144 E CA 0.253 56.658 56.400 0.010 0.000 0.832 144 E CB 0.088 29.801 29.700 0.022 0.000 0.790 144 E HN 0.437 nan 8.360 nan 0.000 0.465 145 N N 0.931 119.648 118.700 0.028 0.000 2.573 145 N HA -0.040 4.700 4.740 -0.000 0.000 0.187 145 N C 0.324 175.883 175.510 0.082 0.000 1.107 145 N CA 0.611 53.697 53.050 0.060 0.000 0.918 145 N CB -0.007 38.526 38.487 0.076 0.000 0.966 145 N HN 0.239 nan 8.380 nan 0.000 0.448 146 M N 1.301 120.904 119.600 0.006 0.000 2.238 146 M HA 0.073 4.553 4.480 -0.000 0.000 0.350 146 M C -0.030 176.253 176.300 -0.029 0.000 1.321 146 M CA 0.594 55.834 55.300 -0.100 0.000 1.097 146 M CB 0.312 32.822 32.600 -0.150 0.000 1.713 146 M HN -0.066 nan 8.290 nan 0.000 0.455 147 N N 1.019 119.718 118.700 -0.000 0.000 2.321 147 N HA 0.530 5.270 4.740 -0.000 0.000 0.290 147 N C -1.348 174.190 175.510 0.046 0.000 1.212 147 N CA -0.526 52.568 53.050 0.074 0.000 0.767 147 N CB 2.228 40.814 38.487 0.165 0.000 1.494 147 N HN 0.507 nan 8.380 nan 0.000 0.479 148 S N 0.650 116.373 115.700 0.040 0.000 2.739 148 S HA 0.485 4.955 4.470 -0.000 0.000 0.306 148 S C -1.505 173.122 174.600 0.045 0.000 1.115 148 S CA -1.116 57.103 58.200 0.031 0.000 0.985 148 S CB 2.242 65.448 63.200 0.010 0.000 1.133 148 S HN 0.435 nan 8.310 nan 0.000 0.541 149 P HA -0.118 nan 4.420 nan 0.000 0.217 149 P C 0.774 178.089 177.300 0.025 0.000 1.150 149 P CA 1.192 64.311 63.100 0.033 0.000 0.832 149 P CB 0.175 31.891 31.700 0.026 0.000 0.787 150 E N -0.485 119.727 120.200 0.020 0.000 2.106 150 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 150 E C 2.121 178.732 176.600 0.018 0.000 0.984 150 E CA 1.063 57.473 56.400 0.016 0.000 0.806 150 E CB -0.560 29.147 29.700 0.012 0.000 0.750 150 E HN 0.279 nan 8.360 nan 0.000 0.458 151 M N 0.210 119.823 119.600 0.022 0.000 2.123 151 M HA -0.070 4.410 4.480 -0.000 0.000 0.263 151 M C 2.464 178.780 176.300 0.026 0.000 1.069 151 M CA 0.875 56.190 55.300 0.024 0.000 1.133 151 M CB -1.010 31.608 32.600 0.030 0.000 1.356 151 M HN -0.070 nan 8.290 nan 0.000 0.415 152 V N 0.399 120.332 119.914 0.032 0.000 2.759 152 V HA -0.143 3.977 4.120 -0.000 0.000 0.256 152 V C 2.575 178.680 176.094 0.019 0.000 1.080 152 V CA 1.520 63.837 62.300 0.028 0.000 1.101 152 V CB -1.372 30.471 31.823 0.033 0.000 0.698 152 V HN 0.454 nan 8.190 nan 0.000 0.477 153 A N -0.241 122.591 122.820 0.018 0.000 1.943 153 A HA 0.268 4.588 4.320 -0.000 0.000 0.213 153 A C 2.336 179.927 177.584 0.012 0.000 1.181 153 A CA 1.282 53.327 52.037 0.014 0.000 0.653 153 A CB -0.406 18.602 19.000 0.013 0.000 0.833 153 A HN 0.482 nan 8.150 nan 0.000 0.451 154 A N -0.150 122.678 122.820 0.013 0.000 1.898 154 A HA -0.012 4.308 4.320 -0.000 0.000 0.214 154 A C 2.000 179.591 177.584 0.011 0.000 1.183 154 A CA 1.951 53.995 52.037 0.011 0.000 0.622 154 A CB -0.317 18.690 19.000 0.012 0.000 0.824 154 A HN 0.332 nan 8.150 nan 0.000 0.444 155 K N -0.019 120.389 120.400 0.014 0.000 2.283 155 K HA 0.010 4.330 4.320 -0.000 0.000 0.202 155 K C 1.090 177.696 176.600 0.011 0.000 1.048 155 K CA 0.638 56.933 56.287 0.013 0.000 0.948 155 K CB -0.131 32.379 32.500 0.016 0.000 0.742 155 K HN 0.492 nan 8.250 nan 0.000 0.458 156 R N 0.000 120.506 120.500 0.010 0.000 2.786 156 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 156 R CA 0.000 56.105 56.100 0.008 0.000 0.921 156 R CB 0.000 30.305 30.300 0.008 0.000 0.687 156 R HN 0.000 nan 8.270 nan 0.000 0.535