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 1cbr_1_B DATA FIRST_RESID 1 DATA SEQUENCE PNFAGTWKMR SSENFDELLK ALGVNAMLRK VAVAAASKPH VEIRQDGDQF DATA SEQUENCE YIKTSTTVRT TEINFKVGEG FEEETVDGRK CRSLPTWENE NKIHCTQTLL DATA SEQUENCE EGDGPKTYWT RELANDELIL TFGADDVVCT RIYVRE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.439 177.300 0.231 0.000 1.155 1 P CA 0.000 63.186 63.100 0.144 0.000 0.800 1 P CB 0.000 31.754 31.700 0.090 0.000 0.726 2 N N -0.307 118.481 118.700 0.148 0.000 2.851 2 N HA 0.369 5.109 4.740 0.000 0.000 0.248 2 N C -0.660 175.028 175.510 0.297 0.000 1.221 2 N CA -0.303 52.877 53.050 0.216 0.000 0.847 2 N CB -0.330 38.233 38.487 0.128 0.000 1.150 2 N HN 0.261 nan 8.380 nan 0.000 0.507 3 F N 0.669 120.817 119.950 0.330 0.000 2.811 3 F HA 0.330 4.857 4.527 -0.001 0.000 0.301 3 F C 1.521 177.609 175.800 0.480 0.000 1.151 3 F CA -0.220 58.018 58.000 0.398 0.000 1.412 3 F CB -0.188 39.030 39.000 0.363 0.000 1.113 3 F HN 0.336 nan 8.300 nan 0.000 0.579 4 A N 0.624 123.741 122.820 0.496 0.000 2.450 4 A HA 0.575 4.895 4.320 0.000 0.000 0.255 4 A C 0.753 178.489 177.584 0.254 0.000 1.096 4 A CA 0.755 52.994 52.037 0.336 0.000 0.778 4 A CB -0.549 18.557 19.000 0.178 0.000 1.031 4 A HN 0.514 nan 8.150 nan 0.000 0.494 5 G N 0.566 109.490 108.800 0.207 0.000 2.369 5 G HA2 0.493 4.453 3.960 0.000 0.000 0.293 5 G HA3 0.493 4.453 3.960 0.000 0.000 0.293 5 G C -0.504 174.338 174.900 -0.098 0.000 1.301 5 G CA -0.164 44.901 45.100 -0.058 0.000 0.913 5 G HN 1.619 nan 8.290 nan 0.000 0.540 6 T N -1.644 112.752 114.554 -0.263 0.000 2.767 6 T HA 0.649 4.999 4.350 0.000 0.000 0.284 6 T C -0.815 173.698 174.700 -0.310 0.000 0.973 6 T CA -0.400 61.586 62.100 -0.190 0.000 0.996 6 T CB 1.085 69.886 68.868 -0.113 0.000 0.927 6 T HN 0.600 nan 8.240 nan 0.000 0.456 7 W N 2.120 123.377 121.300 -0.072 0.000 2.639 7 W HA 0.633 5.292 4.660 -0.002 0.000 0.347 7 W C 0.048 176.669 176.519 0.169 0.000 1.067 7 W CA -1.018 56.364 57.345 0.063 0.000 1.218 7 W CB 1.609 31.101 29.460 0.054 0.000 1.393 7 W HN 0.801 nan 8.180 nan 0.000 0.557 8 K N 1.785 122.456 120.400 0.452 0.000 2.427 8 K HA 0.676 4.996 4.320 0.000 0.000 0.252 8 K C -0.892 175.822 176.600 0.190 0.000 0.931 8 K CA -0.930 55.548 56.287 0.317 0.000 0.793 8 K CB 2.384 35.003 32.500 0.199 0.000 1.211 8 K HN 0.614 nan 8.250 nan 0.000 0.426 9 M N 2.921 122.491 119.600 -0.050 0.000 2.248 9 M HA 0.078 4.558 4.480 0.000 0.000 0.337 9 M C 0.962 177.157 176.300 -0.174 0.000 1.121 9 M CA 0.309 55.376 55.300 -0.390 0.000 1.155 9 M CB 0.828 33.101 32.600 -0.545 0.000 1.514 9 M HN 0.924 nan 8.290 nan 0.000 0.452 10 R N 1.273 121.668 120.500 -0.176 0.000 2.140 10 R HA 0.186 4.526 4.340 0.000 0.000 0.200 10 R C -0.128 176.123 176.300 -0.082 0.000 1.069 10 R CA 0.888 56.940 56.100 -0.079 0.000 1.088 10 R CB 0.476 30.759 30.300 -0.028 0.000 1.012 10 R HN 0.849 nan 8.270 nan 0.000 0.500 11 S N -1.466 114.168 115.700 -0.110 0.000 2.656 11 S HA 0.560 5.030 4.470 0.000 0.000 0.273 11 S C -1.103 173.437 174.600 -0.100 0.000 1.168 11 S CA -0.545 57.608 58.200 -0.078 0.000 0.817 11 S CB 1.865 65.041 63.200 -0.040 0.000 1.146 11 S HN 0.069 nan 8.310 nan 0.000 0.475 12 S N -0.110 115.556 115.700 -0.057 0.000 2.584 12 S HA 0.453 4.924 4.470 0.000 0.000 0.280 12 S C -1.919 172.690 174.600 0.015 0.000 1.162 12 S CA -0.424 57.753 58.200 -0.038 0.000 0.951 12 S CB 1.279 64.435 63.200 -0.073 0.000 1.108 12 S HN 0.873 nan 8.310 nan 0.000 0.464 13 E N 2.979 123.205 120.200 0.043 0.000 2.210 13 E HA 0.490 4.840 4.350 0.000 0.000 0.266 13 E C -0.568 176.088 176.600 0.094 0.000 0.883 13 E CA -0.454 55.980 56.400 0.057 0.000 0.761 13 E CB 0.671 30.397 29.700 0.044 0.000 1.156 13 E HN 0.740 nan 8.360 nan 0.000 0.412 14 N N 2.714 121.470 118.700 0.094 0.000 2.780 14 N HA -0.218 4.522 4.740 0.000 0.000 0.248 14 N C -0.332 175.266 175.510 0.146 0.000 1.102 14 N CA 0.671 53.779 53.050 0.097 0.000 0.697 14 N CB -1.493 37.037 38.487 0.072 0.000 1.028 14 N HN 0.521 nan 8.380 nan 0.000 0.554 15 F N 0.502 120.458 119.950 0.009 0.000 2.187 15 F HA 0.080 4.606 4.527 -0.002 0.000 0.295 15 F C 2.065 177.849 175.800 -0.027 0.000 1.091 15 F CA 1.550 59.547 58.000 -0.005 0.000 1.308 15 F CB -0.124 38.873 39.000 -0.004 0.000 1.030 15 F HN 0.187 nan 8.300 nan 0.000 0.487 16 D N -0.303 120.097 120.400 -0.001 0.000 2.117 16 D HA -0.210 4.430 4.640 0.000 0.000 0.198 16 D C 2.047 178.275 176.300 -0.120 0.000 0.982 16 D CA 1.142 55.085 54.000 -0.094 0.000 0.828 16 D CB -0.040 40.757 40.800 -0.006 0.000 0.967 16 D HN 0.162 nan 8.370 nan 0.000 0.464 17 E N -0.418 119.745 120.200 -0.062 0.000 2.153 17 E HA -0.109 4.241 4.350 0.000 0.000 0.194 17 E C 1.822 178.367 176.600 -0.091 0.000 0.988 17 E CA 0.389 56.756 56.400 -0.055 0.000 0.811 17 E CB -0.259 29.432 29.700 -0.014 0.000 0.746 17 E HN 0.354 nan 8.360 nan 0.000 0.466 18 L N -0.088 121.055 121.223 -0.134 0.000 1.988 18 L HA -0.081 4.259 4.340 0.000 0.000 0.207 18 L C 2.061 178.777 176.870 -0.256 0.000 1.071 18 L CA 1.632 56.366 54.840 -0.176 0.000 0.744 18 L CB -0.605 41.334 42.059 -0.199 0.000 0.893 18 L HN 0.197 nan 8.230 nan 0.000 0.433 19 L N -0.095 120.882 121.223 -0.409 0.000 2.079 19 L HA -0.261 4.079 4.340 0.000 0.000 0.210 19 L C 2.725 179.467 176.870 -0.213 0.000 1.081 19 L CA 1.777 56.393 54.840 -0.373 0.000 0.752 19 L CB -0.895 40.880 42.059 -0.473 0.000 0.896 19 L HN 0.410 nan 8.230 nan 0.000 0.433 20 K N 0.760 121.058 120.400 -0.169 0.000 2.057 20 K HA -0.196 4.124 4.320 0.000 0.000 0.207 20 K C 2.056 178.602 176.600 -0.090 0.000 1.049 20 K CA 1.550 57.773 56.287 -0.107 0.000 0.931 20 K CB -0.047 32.405 32.500 -0.080 0.000 0.714 20 K HN 0.290 nan 8.250 nan 0.000 0.440 21 A N 1.082 123.846 122.820 -0.093 0.000 2.067 21 A HA -0.027 4.293 4.320 0.000 0.000 0.219 21 A C 1.954 179.494 177.584 -0.074 0.000 1.158 21 A CA 0.786 52.781 52.037 -0.069 0.000 0.661 21 A CB -0.253 18.712 19.000 -0.057 0.000 0.801 21 A HN 0.320 nan 8.150 nan 0.000 0.452 22 L N -1.589 119.571 121.223 -0.104 0.000 2.591 22 L HA 0.166 4.506 4.340 0.000 0.000 0.228 22 L C 1.734 178.554 176.870 -0.083 0.000 1.133 22 L CA 0.640 55.421 54.840 -0.099 0.000 0.880 22 L CB -0.114 41.863 42.059 -0.137 0.000 1.033 22 L HN 0.589 nan 8.230 nan 0.000 0.450 23 G N -0.356 108.397 108.800 -0.079 0.000 2.194 23 G HA2 -0.245 3.715 3.960 0.000 0.000 0.236 23 G HA3 -0.245 3.715 3.960 0.000 0.000 0.236 23 G C 0.337 175.198 174.900 -0.065 0.000 0.987 23 G CA -0.002 45.060 45.100 -0.063 0.000 0.635 23 G HN 0.064 nan 8.290 nan 0.000 0.520 24 V N 2.305 122.168 119.914 -0.085 0.000 2.763 24 V HA 0.359 4.479 4.120 0.000 0.000 0.306 24 V C 0.933 176.989 176.094 -0.064 0.000 1.059 24 V CA 0.212 62.465 62.300 -0.079 0.000 1.138 24 V CB 0.659 32.419 31.823 -0.105 0.000 0.940 24 V HN 0.777 nan 8.190 nan 0.000 0.489 25 N N 3.690 122.360 118.700 -0.049 0.000 2.493 25 N HA 0.402 5.143 4.740 0.000 0.000 0.275 25 N C 0.828 176.316 175.510 -0.037 0.000 1.186 25 N CA -0.125 52.902 53.050 -0.039 0.000 0.978 25 N CB 1.123 39.592 38.487 -0.029 0.000 1.184 25 N HN 0.618 nan 8.380 nan 0.000 0.487 26 A N 0.938 123.740 122.820 -0.030 0.000 1.986 26 A HA -0.212 4.108 4.320 0.000 0.000 0.220 26 A C 2.046 179.619 177.584 -0.019 0.000 1.171 26 A CA 1.318 53.340 52.037 -0.025 0.000 0.640 26 A CB -0.725 18.264 19.000 -0.019 0.000 0.811 26 A HN 0.736 nan 8.150 nan 0.000 0.451 27 M N -0.777 118.812 119.600 -0.017 0.000 2.086 27 M HA -0.070 4.410 4.480 0.000 0.000 0.261 27 M C 2.073 178.366 176.300 -0.012 0.000 1.067 27 M CA 1.597 56.890 55.300 -0.012 0.000 1.116 27 M CB -0.902 31.691 32.600 -0.012 0.000 1.348 27 M HN 0.464 nan 8.290 nan 0.000 0.407 28 L N -1.205 120.008 121.223 -0.018 0.000 2.095 28 L HA -0.141 4.199 4.340 0.000 0.000 0.204 28 L C 2.487 179.345 176.870 -0.019 0.000 1.080 28 L CA 0.738 55.566 54.840 -0.019 0.000 0.759 28 L CB -0.555 41.488 42.059 -0.028 0.000 0.914 28 L HN 0.223 nan 8.230 nan 0.000 0.439 29 R N 0.939 121.419 120.500 -0.033 0.000 2.127 29 R HA -0.211 4.129 4.340 0.000 0.000 0.238 29 R C 2.266 178.565 176.300 -0.001 0.000 1.134 29 R CA 1.729 57.805 56.100 -0.039 0.000 0.975 29 R CB -0.374 29.889 30.300 -0.061 0.000 0.865 29 R HN 0.463 nan 8.270 nan 0.000 0.447 30 K N 0.498 120.898 120.400 0.001 0.000 2.148 30 K HA -0.058 4.262 4.320 0.000 0.000 0.204 30 K C 1.754 178.368 176.600 0.024 0.000 1.050 30 K CA 1.467 57.762 56.287 0.014 0.000 0.942 30 K CB -0.051 32.453 32.500 0.006 0.000 0.724 30 K HN -0.035 nan 8.250 nan 0.000 0.446 31 V N 1.446 121.372 119.914 0.020 0.000 2.302 31 V HA -0.099 4.021 4.120 0.000 0.000 0.243 31 V C 2.703 178.824 176.094 0.045 0.000 1.036 31 V CA 1.510 63.825 62.300 0.025 0.000 1.020 31 V CB -0.970 30.863 31.823 0.016 0.000 0.657 31 V HN 0.495 nan 8.190 nan 0.000 0.453 32 A N 0.688 123.541 122.820 0.055 0.000 1.842 32 A HA -0.210 4.110 4.320 0.000 0.000 0.217 32 A C 2.421 180.117 177.584 0.186 0.000 1.206 32 A CA 2.654 54.759 52.037 0.113 0.000 0.630 32 A CB -1.144 17.910 19.000 0.089 0.000 0.839 32 A HN 0.284 nan 8.150 nan 0.000 0.447 33 V N -0.013 120.030 119.914 0.214 0.000 2.250 33 V HA -0.349 3.771 4.120 0.000 0.000 0.250 33 V C 3.082 179.238 176.094 0.104 0.000 1.060 33 V CA 2.488 64.933 62.300 0.242 0.000 1.030 33 V CB -1.510 30.423 31.823 0.184 0.000 0.643 33 V HN 0.703 nan 8.190 nan 0.000 0.445 34 A N -0.174 122.686 122.820 0.068 0.000 1.892 34 A HA -0.200 4.120 4.320 0.000 0.000 0.218 34 A C 2.387 179.985 177.584 0.023 0.000 1.188 34 A CA 2.619 54.677 52.037 0.035 0.000 0.631 34 A CB -0.885 18.131 19.000 0.028 0.000 0.822 34 A HN 0.656 nan 8.150 nan 0.000 0.447 35 A N -0.692 122.147 122.820 0.030 0.000 1.968 35 A HA 0.351 4.671 4.320 0.000 0.000 0.217 35 A C 2.177 179.762 177.584 0.001 0.000 1.169 35 A CA 1.476 53.525 52.037 0.020 0.000 0.638 35 A CB -0.708 18.309 19.000 0.029 0.000 0.812 35 A HN 1.142 nan 8.150 nan 0.000 0.446 36 A N -0.616 122.200 122.820 -0.008 0.000 2.261 36 A HA 0.297 4.617 4.320 0.000 0.000 0.208 36 A C 1.729 179.212 177.584 -0.167 0.000 1.223 36 A CA 0.985 52.953 52.037 -0.116 0.000 0.833 36 A CB -0.441 18.444 19.000 -0.192 0.000 0.830 36 A HN 0.333 nan 8.150 nan 0.000 0.483 37 S N -0.602 115.052 115.700 -0.077 0.000 2.502 37 S HA 0.137 4.607 4.470 0.000 0.000 0.215 37 S C 0.806 175.373 174.600 -0.054 0.000 1.009 37 S CA 0.281 58.438 58.200 -0.072 0.000 0.908 37 S CB 0.197 63.377 63.200 -0.033 0.000 0.801 37 S HN 0.550 nan 8.310 nan 0.000 0.505 38 K N 2.335 122.718 120.400 -0.027 0.000 3.084 38 K HA 0.244 4.564 4.320 0.000 0.000 0.172 38 K C -2.952 173.671 176.600 0.039 0.000 1.078 38 K CA -1.173 55.114 56.287 0.001 0.000 0.875 38 K CB 1.426 33.927 32.500 0.002 0.000 1.064 38 K HN 0.212 nan 8.250 nan 0.000 0.597 39 P HA 0.147 nan 4.420 nan 0.000 0.286 39 P C -1.059 176.381 177.300 0.234 0.000 1.261 39 P CA -0.221 62.952 63.100 0.122 0.000 0.821 39 P CB 1.217 32.989 31.700 0.120 0.000 1.013 40 H N 0.757 119.885 119.070 0.097 0.000 2.469 40 H HA 0.487 5.044 4.556 0.003 0.000 0.342 40 H C -1.298 174.093 175.328 0.105 0.000 1.115 40 H CA -0.946 55.169 56.048 0.112 0.000 1.204 40 H CB 1.769 31.575 29.762 0.073 0.000 1.492 40 H HN 0.098 nan 8.280 nan 0.000 0.499 41 V N 4.999 124.822 119.914 -0.152 0.000 2.577 41 V HA 0.168 4.288 4.120 0.000 0.000 0.303 41 V C -0.428 175.568 176.094 -0.162 0.000 1.042 41 V CA -0.691 61.521 62.300 -0.146 0.000 0.872 41 V CB 1.882 33.599 31.823 -0.177 0.000 0.998 41 V HN 0.768 nan 8.190 nan 0.000 0.423 42 E N 4.674 124.798 120.200 -0.128 0.000 2.187 42 E HA 0.637 4.987 4.350 0.000 0.000 0.268 42 E C -1.627 174.976 176.600 0.005 0.000 0.896 42 E CA -0.569 55.815 56.400 -0.027 0.000 0.766 42 E CB 1.914 31.619 29.700 0.008 0.000 1.142 42 E HN 0.610 nan 8.360 nan 0.000 0.408 43 I N 4.319 124.977 120.570 0.147 0.000 2.466 43 I HA 0.394 4.564 4.170 0.000 0.000 0.289 43 I C -0.282 175.967 176.117 0.220 0.000 1.026 43 I CA -0.764 60.630 61.300 0.157 0.000 1.078 43 I CB 1.667 39.814 38.000 0.245 0.000 1.249 43 I HN 0.310 nan 8.210 nan 0.000 0.429 44 R N 5.632 126.272 120.500 0.234 0.000 2.445 44 R HA 0.486 4.826 4.340 0.000 0.000 0.308 44 R C -0.887 175.442 176.300 0.049 0.000 0.961 44 R CA -0.681 55.523 56.100 0.173 0.000 0.862 44 R CB 2.477 32.906 30.300 0.215 0.000 1.144 44 R HN 0.580 nan 8.270 nan 0.000 0.447 45 Q N 2.269 122.037 119.800 -0.055 0.000 2.263 45 Q HA 0.146 4.486 4.340 0.000 0.000 0.266 45 Q C -1.725 174.118 176.000 -0.262 0.000 1.002 45 Q CA -0.507 55.103 55.803 -0.322 0.000 0.790 45 Q CB 1.939 30.439 28.738 -0.396 0.000 1.272 45 Q HN 0.467 nan 8.270 nan 0.000 0.435 46 D N 3.265 123.480 120.400 -0.309 0.000 2.458 46 D HA 0.406 5.047 4.640 0.000 0.000 0.258 46 D C 0.919 177.109 176.300 -0.184 0.000 1.134 46 D CA 0.878 54.768 54.000 -0.184 0.000 0.915 46 D CB 0.344 41.069 40.800 -0.125 0.000 1.028 46 D HN 0.865 nan 8.370 nan 0.000 0.508 47 G N 4.160 112.871 108.800 -0.149 0.000 5.431 47 G HA2 -0.376 3.585 3.960 0.000 0.000 0.322 47 G HA3 -0.376 3.585 3.960 0.000 0.000 0.322 47 G C 0.829 175.732 174.900 0.005 0.000 1.370 47 G CA 0.634 45.699 45.100 -0.058 0.000 0.963 47 G HN 0.529 nan 8.290 nan 0.000 0.797 48 D N 0.881 121.276 120.400 -0.008 0.000 2.525 48 D HA 0.269 4.909 4.640 0.000 0.000 0.231 48 D C 0.718 177.004 176.300 -0.024 0.000 1.216 48 D CA 0.104 54.204 54.000 0.166 0.000 0.813 48 D CB 0.555 41.521 40.800 0.276 0.000 1.108 48 D HN 0.552 nan 8.370 nan 0.000 0.524 49 Q N 0.212 119.881 119.800 -0.219 0.000 2.274 49 Q HA 0.508 4.848 4.340 0.000 0.000 0.256 49 Q C -0.873 174.843 176.000 -0.473 0.000 0.927 49 Q CA -0.061 55.600 55.803 -0.236 0.000 0.939 49 Q CB 1.341 29.986 28.738 -0.155 0.000 1.201 49 Q HN -0.022 nan 8.270 nan 0.000 0.426 50 F N 1.590 121.228 119.950 -0.519 0.000 2.563 50 F HA 0.416 4.943 4.527 -0.000 0.000 0.316 50 F C -0.923 174.625 175.800 -0.420 0.000 1.076 50 F CA -1.014 56.634 58.000 -0.587 0.000 0.921 50 F CB 1.518 39.819 39.000 -1.166 0.000 1.209 50 F HN 0.435 nan 8.300 nan 0.000 0.462 51 Y N 4.210 124.440 120.300 -0.118 0.000 2.327 51 Y HA 0.711 5.261 4.550 0.000 0.000 0.325 51 Y C -1.668 174.226 175.900 -0.009 0.000 0.999 51 Y CA -1.327 56.733 58.100 -0.067 0.000 1.195 51 Y CB 0.909 39.339 38.460 -0.050 0.000 1.132 51 Y HN 0.473 nan 8.280 nan 0.000 0.455 52 I N 6.988 127.276 120.570 -0.470 0.000 2.420 52 I HA 0.307 4.477 4.170 0.000 0.000 0.282 52 I C -1.042 174.747 176.117 -0.547 0.000 1.019 52 I CA -0.923 60.111 61.300 -0.444 0.000 1.130 52 I CB 1.565 39.434 38.000 -0.219 0.000 1.262 52 I HN 0.456 nan 8.210 nan 0.000 0.454 53 K N 4.847 124.879 120.400 -0.613 0.000 2.316 53 K HA 0.416 4.736 4.320 0.000 0.000 0.267 53 K C -0.815 175.670 176.600 -0.191 0.000 1.025 53 K CA -0.085 55.980 56.287 -0.371 0.000 0.896 53 K CB 1.152 33.472 32.500 -0.300 0.000 1.124 53 K HN 0.423 nan 8.250 nan 0.000 0.451 54 T N 3.204 117.681 114.554 -0.128 0.000 2.821 54 T HA 0.265 4.615 4.350 0.000 0.000 0.307 54 T C -0.987 173.709 174.700 -0.007 0.000 1.034 54 T CA -0.444 61.612 62.100 -0.074 0.000 0.953 54 T CB 0.857 69.672 68.868 -0.088 0.000 0.968 54 T HN 0.510 nan 8.240 nan 0.000 0.462 55 S N 2.909 118.632 115.700 0.039 0.000 2.451 55 S HA 0.783 5.253 4.470 0.000 0.000 0.301 55 S C 0.083 174.730 174.600 0.079 0.000 1.116 55 S CA -0.568 57.673 58.200 0.068 0.000 1.093 55 S CB 0.632 63.893 63.200 0.101 0.000 1.017 55 S HN 0.883 nan 8.310 nan 0.000 0.482 56 T N 0.619 115.205 114.554 0.054 0.000 2.841 56 T HA 0.396 4.746 4.350 0.000 0.000 0.296 56 T C 1.066 175.787 174.700 0.034 0.000 1.166 56 T CA -0.478 61.648 62.100 0.043 0.000 1.007 56 T CB 0.880 69.765 68.868 0.029 0.000 1.253 56 T HN 0.293 nan 8.240 nan 0.000 0.511 57 T N 0.521 115.091 114.554 0.027 0.000 2.684 57 T HA -0.108 4.242 4.350 0.000 0.000 0.267 57 T C 1.801 176.514 174.700 0.022 0.000 1.036 57 T CA 2.359 64.472 62.100 0.022 0.000 1.148 57 T CB -0.599 68.278 68.868 0.016 0.000 0.863 57 T HN 0.849 nan 8.240 nan 0.000 0.436 58 V N -0.635 119.293 119.914 0.023 0.000 3.649 58 V HA 0.477 4.598 4.120 0.000 0.000 0.275 58 V C 0.508 176.615 176.094 0.021 0.000 1.281 58 V CA -0.088 62.224 62.300 0.021 0.000 1.143 58 V CB -0.768 31.068 31.823 0.021 0.000 0.892 58 V HN 0.433 nan 8.190 nan 0.000 0.441 59 R N -0.449 120.065 120.500 0.024 0.000 2.808 59 R HA 0.461 4.801 4.340 0.000 0.000 0.254 59 R C -1.708 174.607 176.300 0.025 0.000 1.145 59 R CA -0.083 56.031 56.100 0.023 0.000 1.066 59 R CB 1.503 31.815 30.300 0.020 0.000 1.268 59 R HN 0.202 nan 8.270 nan 0.000 0.447 60 T N 3.119 117.689 114.554 0.026 0.000 2.841 60 T HA 0.545 4.896 4.350 0.000 0.000 0.283 60 T C -0.748 173.965 174.700 0.023 0.000 1.000 60 T CA -0.494 61.623 62.100 0.028 0.000 0.977 60 T CB 1.723 70.615 68.868 0.039 0.000 0.979 60 T HN 0.669 nan 8.240 nan 0.000 0.446 61 T N 0.458 115.018 114.554 0.009 0.000 2.907 61 T HA 0.736 5.086 4.350 0.000 0.000 0.292 61 T C -1.164 173.527 174.700 -0.014 0.000 1.043 61 T CA -1.032 61.072 62.100 0.007 0.000 1.003 61 T CB 2.087 70.955 68.868 -0.001 0.000 1.084 61 T HN 0.519 nan 8.240 nan 0.000 0.483 62 E N 1.801 122.012 120.200 0.017 0.000 2.260 62 E HA 0.542 4.892 4.350 0.000 0.000 0.266 62 E C -0.660 175.978 176.600 0.064 0.000 0.887 62 E CA -0.812 55.589 56.400 0.001 0.000 0.777 62 E CB 2.233 32.009 29.700 0.127 0.000 1.205 62 E HN 0.819 nan 8.360 nan 0.000 0.414 63 I N -0.042 120.547 120.570 0.031 0.000 2.646 63 I HA 0.585 4.756 4.170 0.000 0.000 0.299 63 I C -0.803 175.410 176.117 0.160 0.000 1.036 63 I CA -0.870 60.532 61.300 0.169 0.000 1.074 63 I CB 2.047 40.219 38.000 0.287 0.000 1.258 63 I HN 0.241 nan 8.210 nan 0.000 0.430 64 N N 5.356 124.156 118.700 0.165 0.000 2.480 64 N HA 0.547 5.287 4.740 0.000 0.000 0.289 64 N C -1.617 173.870 175.510 -0.039 0.000 1.073 64 N CA -0.292 52.805 53.050 0.078 0.000 0.885 64 N CB 2.378 40.938 38.487 0.122 0.000 1.421 64 N HN 0.683 nan 8.380 nan 0.000 0.503 65 F N -0.554 119.226 119.950 -0.283 0.000 2.645 65 F HA 0.583 5.110 4.527 -0.001 0.000 0.310 65 F C -0.877 174.828 175.800 -0.158 0.000 1.102 65 F CA -1.182 56.541 58.000 -0.463 0.000 0.952 65 F CB 1.674 39.913 39.000 -1.267 0.000 1.326 65 F HN 0.033 nan 8.300 nan 0.000 0.456 66 K N 2.346 122.772 120.400 0.042 0.000 2.307 66 K HA 0.614 4.934 4.320 0.000 0.000 0.263 66 K C -1.319 175.390 176.600 0.182 0.000 0.973 66 K CA -0.811 55.517 56.287 0.068 0.000 0.846 66 K CB 1.758 34.291 32.500 0.055 0.000 1.100 66 K HN 0.740 nan 8.250 nan 0.000 0.438 67 V N 4.261 124.292 119.914 0.195 0.000 2.584 67 V HA 0.079 4.199 4.120 0.000 0.000 0.303 67 V C 1.426 177.570 176.094 0.084 0.000 1.035 67 V CA 1.793 64.135 62.300 0.070 0.000 1.172 67 V CB 0.243 31.920 31.823 -0.244 0.000 0.896 67 V HN 1.195 nan 8.190 nan 0.000 0.486 68 G N 4.141 112.968 108.800 0.044 0.000 2.313 68 G HA2 -0.178 3.783 3.960 0.000 0.000 0.215 68 G HA3 -0.178 3.783 3.960 0.000 0.000 0.215 68 G C 0.053 174.998 174.900 0.076 0.000 1.023 68 G CA -0.015 45.124 45.100 0.065 0.000 0.626 68 G HN 0.649 nan 8.290 nan 0.000 0.503 69 E N 1.496 121.759 120.200 0.105 0.000 2.081 69 E HA 0.501 4.851 4.350 0.000 0.000 0.276 69 E C 0.950 177.657 176.600 0.179 0.000 0.950 69 E CA -0.191 56.279 56.400 0.116 0.000 0.776 69 E CB 1.235 30.999 29.700 0.107 0.000 1.094 69 E HN 0.486 nan 8.360 nan 0.000 0.402 70 G N 2.760 111.653 108.800 0.155 0.000 2.720 70 G HA2 0.205 4.165 3.960 0.000 0.000 0.237 70 G HA3 0.205 4.165 3.960 0.000 0.000 0.237 70 G C -0.359 174.744 174.900 0.339 0.000 1.239 70 G CA 0.131 45.348 45.100 0.195 0.000 0.847 70 G HN 0.456 nan 8.290 nan 0.000 0.593 71 F N -2.450 117.501 119.950 0.002 0.000 2.745 71 F HA 0.687 5.214 4.527 -0.001 0.000 0.316 71 F C -0.829 174.982 175.800 0.020 0.000 1.155 71 F CA -1.770 56.251 58.000 0.035 0.000 0.937 71 F CB 1.201 40.253 39.000 0.087 0.000 1.361 71 F HN 0.433 nan 8.300 nan 0.000 0.472 72 E N 1.013 121.279 120.200 0.110 0.000 2.145 72 E HA 0.469 4.819 4.350 0.000 0.000 0.270 72 E C -1.027 175.586 176.600 0.023 0.000 0.906 72 E CA -0.647 55.735 56.400 -0.030 0.000 0.761 72 E CB 2.182 31.899 29.700 0.028 0.000 1.116 72 E HN 0.739 nan 8.360 nan 0.000 0.408 73 E N 2.012 122.148 120.200 -0.108 0.000 2.433 73 E HA 0.454 4.804 4.350 0.000 0.000 0.264 73 E C -0.865 175.716 176.600 -0.032 0.000 0.960 73 E CA -0.976 55.422 56.400 -0.004 0.000 0.866 73 E CB 1.370 31.074 29.700 0.008 0.000 1.615 73 E HN 0.183 nan 8.360 nan 0.000 0.442 74 E N 0.787 120.987 120.200 0.001 0.000 2.212 74 E HA 0.281 4.631 4.350 0.000 0.000 0.268 74 E C -0.804 175.786 176.600 -0.017 0.000 0.902 74 E CA -0.871 55.521 56.400 -0.014 0.000 0.779 74 E CB 2.010 31.707 29.700 -0.005 0.000 1.172 74 E HN 0.606 nan 8.360 nan 0.000 0.409 75 T N -1.423 113.112 114.554 -0.032 0.000 2.900 75 T HA 0.015 4.365 4.350 0.000 0.000 0.307 75 T C 1.554 176.206 174.700 -0.080 0.000 1.065 75 T CA -0.746 61.330 62.100 -0.039 0.000 1.105 75 T CB 0.835 69.674 68.868 -0.048 0.000 0.979 75 T HN 0.206 nan 8.240 nan 0.000 0.544 76 V N 1.841 121.665 119.914 -0.151 0.000 2.313 76 V HA -0.217 3.903 4.120 0.000 0.000 0.253 76 V C 2.230 178.233 176.094 -0.153 0.000 1.070 76 V CA 2.433 64.595 62.300 -0.230 0.000 1.057 76 V CB -0.923 30.629 31.823 -0.451 0.000 0.653 76 V HN 1.095 nan 8.190 nan 0.000 0.450 77 D N -0.223 120.090 120.400 -0.144 0.000 2.519 77 D HA 0.191 4.831 4.640 0.000 0.000 0.238 77 D C 1.326 177.583 176.300 -0.072 0.000 1.192 77 D CA 0.632 54.564 54.000 -0.113 0.000 0.835 77 D CB -0.218 40.508 40.800 -0.124 0.000 0.975 77 D HN 0.545 nan 8.370 nan 0.000 0.490 78 G N 0.976 109.741 108.800 -0.059 0.000 2.179 78 G HA2 -0.358 3.602 3.960 0.000 0.000 0.257 78 G HA3 -0.358 3.602 3.960 0.000 0.000 0.257 78 G C 0.348 175.228 174.900 -0.032 0.000 1.010 78 G CA 0.191 45.269 45.100 -0.037 0.000 0.736 78 G HN 0.476 nan 8.290 nan 0.000 0.513 79 R N -0.934 119.543 120.500 -0.039 0.000 2.517 79 R HA 0.656 4.996 4.340 0.000 0.000 0.250 79 R C -0.068 176.214 176.300 -0.029 0.000 1.213 79 R CA -0.468 55.612 56.100 -0.033 0.000 1.146 79 R CB 0.379 30.656 30.300 -0.038 0.000 1.279 79 R HN 0.062 nan 8.270 nan 0.000 0.597 80 K N 0.356 120.739 120.400 -0.028 0.000 2.244 80 K HA 0.384 4.704 4.320 0.000 0.000 0.260 80 K C -1.057 175.518 176.600 -0.042 0.000 0.951 80 K CA -0.355 55.914 56.287 -0.029 0.000 0.826 80 K CB 1.423 33.912 32.500 -0.019 0.000 1.108 80 K HN 0.747 nan 8.250 nan 0.000 0.433 81 C N 0.206 119.469 119.300 -0.061 0.000 3.318 81 C HA 0.712 5.172 4.460 0.000 0.000 0.322 81 C C -1.256 173.654 174.990 -0.133 0.000 1.398 81 C CA -1.246 57.720 59.018 -0.086 0.000 1.339 81 C CB 1.716 29.402 27.740 -0.090 0.000 1.668 81 C HN 0.920 nan 8.230 nan 0.000 0.462 82 R N 1.439 121.852 120.500 -0.145 0.000 2.393 82 R HA 0.700 5.040 4.340 0.000 0.000 0.315 82 R C -0.385 175.759 176.300 -0.260 0.000 0.952 82 R CA 0.227 56.215 56.100 -0.188 0.000 0.842 82 R CB 1.640 31.878 30.300 -0.103 0.000 1.163 82 R HN 1.101 nan 8.270 nan 0.000 0.450 83 S N 3.851 119.270 115.700 -0.468 0.000 2.568 83 S HA 0.510 4.980 4.470 0.000 0.000 0.302 83 S C -0.853 173.530 174.600 -0.362 0.000 1.082 83 S CA -0.975 56.931 58.200 -0.490 0.000 1.009 83 S CB 1.984 64.767 63.200 -0.696 0.000 1.069 83 S HN 0.489 nan 8.310 nan 0.000 0.500 84 L N 2.909 123.985 121.223 -0.244 0.000 2.366 84 L HA 0.544 4.884 4.340 0.000 0.000 0.266 84 L C -2.722 174.036 176.870 -0.186 0.000 1.010 84 L CA -1.987 52.781 54.840 -0.121 0.000 0.879 84 L CB 1.459 43.469 42.059 -0.081 0.000 1.228 84 L HN 0.476 nan 8.230 nan 0.000 0.439 85 P HA 0.308 nan 4.420 nan 0.000 0.280 85 P C -0.977 176.185 177.300 -0.230 0.000 1.244 85 P CA -0.070 62.823 63.100 -0.346 0.000 0.784 85 P CB 1.256 32.730 31.700 -0.376 0.000 0.913 86 T N 0.133 114.535 114.554 -0.254 0.000 2.933 86 T HA 0.406 4.756 4.350 0.000 0.000 0.305 86 T C -1.223 173.396 174.700 -0.135 0.000 1.092 86 T CA -0.796 61.217 62.100 -0.145 0.000 1.008 86 T CB 0.556 69.395 68.868 -0.049 0.000 1.102 86 T HN 0.217 nan 8.240 nan 0.000 0.469 87 W N 2.503 123.832 121.300 0.049 0.000 2.446 87 W HA 0.347 5.007 4.660 0.000 0.000 0.316 87 W C 1.608 178.156 176.519 0.048 0.000 1.376 87 W CA -0.284 57.103 57.345 0.071 0.000 1.300 87 W CB 0.742 30.257 29.460 0.091 0.000 1.351 87 W HN 0.943 nan 8.180 nan 0.000 0.530 88 E N 1.845 122.205 120.200 0.266 0.000 2.122 88 E HA -0.104 4.247 4.350 0.000 0.000 0.190 88 E C 0.191 176.897 176.600 0.176 0.000 0.977 88 E CA 0.949 57.444 56.400 0.158 0.000 0.820 88 E CB 0.309 30.085 29.700 0.127 0.000 0.770 88 E HN 0.428 nan 8.360 nan 0.000 0.462 89 N N -0.964 117.888 118.700 0.253 0.000 3.157 89 N HA 0.009 4.749 4.740 0.000 0.000 0.291 89 N C -0.011 175.634 175.510 0.226 0.000 1.515 89 N CA -0.448 52.716 53.050 0.191 0.000 0.807 89 N CB 0.625 39.204 38.487 0.153 0.000 1.672 89 N HN -0.063 nan 8.380 nan 0.000 0.592 90 E N 0.179 120.438 120.200 0.099 0.000 2.118 90 E HA -0.127 4.223 4.350 0.000 0.000 0.195 90 E C -0.170 176.471 176.600 0.068 0.000 0.992 90 E CA 1.282 57.675 56.400 -0.013 0.000 0.804 90 E CB 0.020 29.703 29.700 -0.027 0.000 0.741 90 E HN 0.562 nan 8.360 nan 0.000 0.458 91 N N -0.356 118.485 118.700 0.234 0.000 2.553 91 N HA 0.122 4.862 4.740 0.000 0.000 0.298 91 N C -0.966 174.855 175.510 0.518 0.000 1.596 91 N CA -0.234 53.045 53.050 0.381 0.000 0.910 91 N CB 0.964 39.518 38.487 0.112 0.000 1.336 91 N HN -0.121 nan 8.380 nan 0.000 0.497 92 K N 1.543 122.306 120.400 0.604 0.000 2.581 92 K HA 0.381 4.701 4.320 0.000 0.000 0.249 92 K C -1.632 175.182 176.600 0.356 0.000 0.966 92 K CA -0.489 56.063 56.287 0.442 0.000 0.811 92 K CB 1.904 34.568 32.500 0.273 0.000 1.223 92 K HN 0.076 nan 8.250 nan 0.000 0.438 93 I N 3.400 124.056 120.570 0.143 0.000 2.359 93 I HA 0.272 4.442 4.170 0.000 0.000 0.294 93 I C -0.395 175.652 176.117 -0.117 0.000 0.987 93 I CA -0.971 60.237 61.300 -0.153 0.000 1.225 93 I CB 1.400 39.154 38.000 -0.410 0.000 1.366 93 I HN 0.633 nan 8.210 nan 0.000 0.466 94 H N 5.446 124.355 119.070 -0.268 0.000 2.481 94 H HA 0.463 5.020 4.556 0.001 0.000 0.333 94 H C -1.358 173.644 175.328 -0.544 0.000 1.066 94 H CA -0.445 55.430 56.048 -0.289 0.000 1.209 94 H CB 1.535 31.197 29.762 -0.167 0.000 1.445 94 H HN 0.707 nan 8.280 nan 0.000 0.488 95 C N 5.993 124.663 119.300 -1.049 0.000 2.316 95 C HA 0.449 4.909 4.460 0.000 0.000 0.324 95 C C -0.167 174.380 174.990 -0.738 0.000 1.226 95 C CA -0.283 58.057 59.018 -1.130 0.000 1.450 95 C CB -0.473 25.822 27.740 -2.408 0.000 2.123 95 C HN 0.962 nan 8.230 nan 0.000 0.454 96 T N 5.850 120.196 114.554 -0.347 0.000 2.869 96 T HA 0.358 4.708 4.350 0.000 0.000 0.295 96 T C -0.402 174.175 174.700 -0.204 0.000 0.987 96 T CA 0.116 62.119 62.100 -0.161 0.000 1.109 96 T CB 0.806 69.638 68.868 -0.060 0.000 0.932 96 T HN 0.785 nan 8.240 nan 0.000 0.518 97 Q N 1.495 121.225 119.800 -0.117 0.000 2.356 97 Q HA 0.579 4.919 4.340 0.000 0.000 0.270 97 Q C -0.626 175.331 176.000 -0.071 0.000 1.058 97 Q CA -0.970 54.761 55.803 -0.120 0.000 0.802 97 Q CB 2.193 30.885 28.738 -0.077 0.000 1.303 97 Q HN 0.762 nan 8.270 nan 0.000 0.444 98 T N -0.667 113.836 114.554 -0.085 0.000 2.879 98 T HA 0.556 4.906 4.350 0.000 0.000 0.290 98 T C -0.282 174.384 174.700 -0.057 0.000 0.993 98 T CA -0.785 61.280 62.100 -0.057 0.000 0.975 98 T CB 0.587 69.424 68.868 -0.052 0.000 0.981 98 T HN 0.390 nan 8.240 nan 0.000 0.439 99 L N 3.790 124.988 121.223 -0.042 0.000 2.416 99 L HA 0.280 4.620 4.340 0.000 0.000 0.272 99 L C 1.341 178.190 176.870 -0.034 0.000 1.161 99 L CA -0.654 54.163 54.840 -0.038 0.000 0.845 99 L CB 0.471 42.511 42.059 -0.030 0.000 1.119 99 L HN 0.690 nan 8.230 nan 0.000 0.464 100 L N 1.797 123.000 121.223 -0.033 0.000 2.558 100 L HA 0.069 4.409 4.340 0.000 0.000 0.225 100 L C 0.635 177.493 176.870 -0.020 0.000 1.128 100 L CA 0.483 55.307 54.840 -0.026 0.000 0.868 100 L CB -0.230 41.814 42.059 -0.024 0.000 1.006 100 L HN 0.648 nan 8.230 nan 0.000 0.454 101 E N 0.818 121.005 120.200 -0.021 0.000 2.698 101 E HA 0.299 4.649 4.350 0.000 0.000 0.242 101 E C 1.100 177.690 176.600 -0.017 0.000 1.243 101 E CA 0.201 56.590 56.400 -0.018 0.000 1.483 101 E CB 0.418 30.107 29.700 -0.018 0.000 1.495 101 E HN 0.334 nan 8.360 nan 0.000 0.440 102 G N 2.266 111.056 108.800 -0.016 0.000 2.793 102 G HA2 -0.338 3.622 3.960 0.000 0.000 0.334 102 G HA3 -0.338 3.622 3.960 0.000 0.000 0.334 102 G C 0.077 174.967 174.900 -0.016 0.000 1.186 102 G CA 0.410 45.501 45.100 -0.015 0.000 0.960 102 G HN 0.470 nan 8.290 nan 0.000 0.562 103 D N 2.551 122.942 120.400 -0.015 0.000 2.304 103 D HA 0.558 5.198 4.640 0.000 0.000 0.247 103 D C 0.735 177.024 176.300 -0.018 0.000 1.089 103 D CA 1.299 55.290 54.000 -0.015 0.000 0.910 103 D CB 1.122 41.913 40.800 -0.014 0.000 1.199 103 D HN 1.283 nan 8.370 nan 0.000 0.426 104 G N 0.986 109.776 108.800 -0.016 0.000 2.317 104 G HA2 0.385 4.345 3.960 0.000 0.000 0.293 104 G HA3 0.385 4.345 3.960 0.000 0.000 0.293 104 G C -3.045 171.847 174.900 -0.012 0.000 1.287 104 G CA -0.836 44.253 45.100 -0.018 0.000 0.850 104 G HN 0.387 nan 8.290 nan 0.000 0.515 105 P HA 0.519 nan 4.420 nan 0.000 0.296 105 P C -0.967 176.343 177.300 0.016 0.000 1.310 105 P CA -0.775 62.326 63.100 0.001 0.000 0.900 105 P CB 1.353 33.049 31.700 -0.005 0.000 1.111 106 K N 1.292 121.713 120.400 0.035 0.000 2.319 106 K HA 0.207 4.527 4.320 0.000 0.000 0.277 106 K C 0.568 177.234 176.600 0.111 0.000 1.111 106 K CA 0.200 56.524 56.287 0.060 0.000 1.093 106 K CB -0.572 31.967 32.500 0.064 0.000 0.910 106 K HN 0.562 nan 8.250 nan 0.000 0.452 107 T N 0.485 115.092 114.554 0.088 0.000 2.943 107 T HA 0.567 4.917 4.350 0.000 0.000 0.284 107 T C -0.454 174.355 174.700 0.182 0.000 1.015 107 T CA -0.740 61.420 62.100 0.099 0.000 1.042 107 T CB 0.740 69.624 68.868 0.026 0.000 1.055 107 T HN 0.558 nan 8.240 nan 0.000 0.500 108 Y N -1.410 118.907 120.300 0.028 0.000 2.750 108 Y HA 0.754 5.305 4.550 0.002 0.000 0.335 108 Y C -1.997 173.961 175.900 0.097 0.000 1.252 108 Y CA -2.067 55.993 58.100 -0.067 0.000 1.064 108 Y CB 1.019 39.381 38.460 -0.163 0.000 1.321 108 Y HN 1.063 nan 8.280 nan 0.000 0.451 109 W N 0.728 121.965 121.300 -0.105 0.000 3.296 109 W HA 0.627 5.289 4.660 0.003 0.000 0.314 109 W C -2.299 174.069 176.519 -0.251 0.000 1.238 109 W CA -0.772 56.428 57.345 -0.242 0.000 1.193 109 W CB 1.664 31.011 29.460 -0.188 0.000 1.383 109 W HN 1.142 nan 8.180 nan 0.000 0.545 110 T N 0.538 115.263 114.554 0.285 0.000 3.186 110 T HA 0.471 4.822 4.350 0.000 0.000 0.320 110 T C -0.970 173.845 174.700 0.192 0.000 0.955 110 T CA -0.774 61.453 62.100 0.213 0.000 1.030 110 T CB 1.326 70.261 68.868 0.112 0.000 1.013 110 T HN 0.574 nan 8.240 nan 0.000 0.454 111 R N 2.313 122.979 120.500 0.277 0.000 2.297 111 R HA 0.605 4.945 4.340 0.000 0.000 0.308 111 R C -0.163 176.292 176.300 0.259 0.000 1.029 111 R CA -0.661 55.504 56.100 0.108 0.000 0.929 111 R CB 1.233 31.499 30.300 -0.057 0.000 1.046 111 R HN 0.816 nan 8.270 nan 0.000 0.461 112 E N 3.458 123.789 120.200 0.218 0.000 2.290 112 E HA 0.144 4.494 4.350 0.000 0.000 0.274 112 E C -1.578 175.040 176.600 0.029 0.000 0.889 112 E CA -0.886 55.645 56.400 0.219 0.000 0.760 112 E CB 1.478 31.266 29.700 0.146 0.000 1.206 112 E HN 0.217 nan 8.360 nan 0.000 0.419 113 L N 4.724 125.853 121.223 -0.157 0.000 2.268 113 L HA 0.428 4.769 4.340 0.000 0.000 0.289 113 L C 0.646 177.460 176.870 -0.093 0.000 1.064 113 L CA 0.390 55.058 54.840 -0.287 0.000 0.824 113 L CB 0.720 42.407 42.059 -0.620 0.000 1.202 113 L HN 0.818 nan 8.230 nan 0.000 0.433 114 A N 4.676 127.479 122.820 -0.027 0.000 1.855 114 A HA 0.044 4.364 4.320 0.000 0.000 0.213 114 A C 0.323 177.918 177.584 0.017 0.000 1.195 114 A CA 1.275 53.319 52.037 0.011 0.000 0.610 114 A CB -0.410 18.607 19.000 0.028 0.000 0.837 114 A HN 0.926 nan 8.150 nan 0.000 0.444 115 N N -2.708 116.012 118.700 0.034 0.000 3.937 115 N HA 0.174 4.914 4.740 0.000 0.000 0.161 115 N C -0.860 174.690 175.510 0.067 0.000 1.467 115 N CA 0.111 53.184 53.050 0.038 0.000 0.884 115 N CB -0.328 38.178 38.487 0.031 0.000 1.743 115 N HN 0.082 nan 8.380 nan 0.000 0.725 116 D N -0.627 119.829 120.400 0.093 0.000 3.076 116 D HA -0.178 4.462 4.640 0.000 0.000 0.218 116 D C -0.831 175.620 176.300 0.251 0.000 1.156 116 D CA 1.383 55.465 54.000 0.138 0.000 0.921 116 D CB -0.143 40.694 40.800 0.061 0.000 1.113 116 D HN 0.775 nan 8.370 nan 0.000 0.418 117 E N -0.356 119.989 120.200 0.242 0.000 2.288 117 E HA 0.482 4.832 4.350 0.000 0.000 0.268 117 E C -0.742 175.930 176.600 0.121 0.000 0.885 117 E CA -0.928 55.626 56.400 0.256 0.000 0.767 117 E CB 2.309 32.090 29.700 0.135 0.000 1.220 117 E HN -0.050 nan 8.360 nan 0.000 0.427 118 L N 4.062 125.301 121.223 0.027 0.000 2.408 118 L HA 0.309 4.649 4.340 0.000 0.000 0.257 118 L C -1.265 175.572 176.870 -0.055 0.000 1.053 118 L CA -0.589 54.107 54.840 -0.241 0.000 0.922 118 L CB 0.566 42.060 42.059 -0.941 0.000 1.261 118 L HN 0.414 nan 8.230 nan 0.000 0.458 119 I N 4.940 125.498 120.570 -0.020 0.000 2.471 119 I HA 0.097 4.268 4.170 0.000 0.000 0.294 119 I C 0.052 176.157 176.117 -0.020 0.000 1.123 119 I CA -0.165 61.141 61.300 0.010 0.000 1.336 119 I CB 0.273 38.287 38.000 0.023 0.000 1.430 119 I HN 0.454 nan 8.210 nan 0.000 0.533 120 L N 7.679 128.882 121.223 -0.034 0.000 2.307 120 L HA 0.567 4.908 4.340 0.000 0.000 0.282 120 L C 0.018 176.752 176.870 -0.227 0.000 1.051 120 L CA 0.573 55.303 54.840 -0.183 0.000 0.804 120 L CB 1.560 43.476 42.059 -0.239 0.000 1.197 120 L HN 0.542 nan 8.230 nan 0.000 0.431 121 T N 5.128 119.498 114.554 -0.306 0.000 2.861 121 T HA 0.615 4.965 4.350 0.000 0.000 0.287 121 T C -1.181 173.266 174.700 -0.422 0.000 1.003 121 T CA -0.029 61.935 62.100 -0.227 0.000 0.977 121 T CB 0.799 69.654 68.868 -0.023 0.000 0.996 121 T HN 0.268 nan 8.240 nan 0.000 0.448 122 F N 1.354 121.234 119.950 -0.117 0.000 2.518 122 F HA 0.665 5.192 4.527 -0.000 0.000 0.323 122 F C 0.683 176.225 175.800 -0.430 0.000 1.129 122 F CA -0.775 57.085 58.000 -0.233 0.000 0.920 122 F CB 2.026 40.981 39.000 -0.075 0.000 1.160 122 F HN 0.712 nan 8.300 nan 0.000 0.440 123 G N 0.976 109.337 108.800 -0.732 0.000 2.454 123 G HA2 0.731 4.691 3.960 0.000 0.000 0.329 123 G HA3 0.731 4.691 3.960 0.000 0.000 0.329 123 G C -1.390 173.369 174.900 -0.236 0.000 1.177 123 G CA -0.939 43.754 45.100 -0.679 0.000 0.951 123 G HN 0.968 nan 8.290 nan 0.000 0.485 124 A N 1.587 124.394 122.820 -0.022 0.000 3.068 124 A HA 0.540 4.861 4.320 0.000 0.000 0.269 124 A C -0.620 176.991 177.584 0.045 0.000 1.259 124 A CA -0.432 51.613 52.037 0.013 0.000 0.938 124 A CB -0.143 18.832 19.000 -0.042 0.000 1.433 124 A HN 0.824 nan 8.150 nan 0.000 0.664 125 D N 2.036 122.494 120.400 0.097 0.000 4.844 125 D HA -0.122 4.518 4.640 0.000 0.000 0.239 125 D C 0.605 176.947 176.300 0.070 0.000 1.115 125 D CA 2.157 56.202 54.000 0.075 0.000 1.241 125 D CB -0.323 40.499 40.800 0.037 0.000 0.748 125 D HN 0.709 nan 8.370 nan 0.000 0.368 126 D N -1.821 118.633 120.400 0.090 0.000 4.271 126 D HA -0.268 4.372 4.640 0.000 0.000 0.214 126 D C 0.555 176.905 176.300 0.084 0.000 1.148 126 D CA 1.740 55.785 54.000 0.076 0.000 2.322 126 D CB -1.029 39.798 40.800 0.046 0.000 1.183 126 D HN 0.421 nan 8.370 nan 0.000 0.405 127 V N 2.121 122.069 119.914 0.058 0.000 2.583 127 V HA 0.102 4.222 4.120 0.000 0.000 0.302 127 V C 0.694 176.823 176.094 0.057 0.000 1.033 127 V CA 0.494 62.820 62.300 0.044 0.000 1.194 127 V CB 0.635 32.465 31.823 0.011 0.000 0.879 127 V HN 0.189 nan 8.190 nan 0.000 0.482 128 V N 5.352 125.306 119.914 0.066 0.000 2.531 128 V HA 0.377 4.497 4.120 0.000 0.000 0.301 128 V C -0.174 175.968 176.094 0.081 0.000 1.034 128 V CA -0.526 61.819 62.300 0.075 0.000 0.865 128 V CB 1.853 33.741 31.823 0.108 0.000 0.995 128 V HN 1.037 nan 8.190 nan 0.000 0.424 129 C N 4.827 124.192 119.300 0.108 0.000 2.319 129 C HA 0.787 5.247 4.460 0.000 0.000 0.323 129 C C 0.352 175.429 174.990 0.144 0.000 1.277 129 C CA -0.007 59.109 59.018 0.163 0.000 1.517 129 C CB 0.265 28.169 27.740 0.274 0.000 2.206 129 C HN 0.934 nan 8.230 nan 0.000 0.486 130 T N 6.335 120.948 114.554 0.099 0.000 2.779 130 T HA 0.551 4.901 4.350 0.000 0.000 0.280 130 T C -0.448 174.275 174.700 0.037 0.000 0.987 130 T CA -0.389 61.742 62.100 0.052 0.000 0.966 130 T CB 0.771 69.662 68.868 0.039 0.000 0.933 130 T HN 0.751 nan 8.240 nan 0.000 0.442 131 R N 2.456 122.962 120.500 0.010 0.000 2.513 131 R HA 0.588 4.928 4.340 0.000 0.000 0.301 131 R C -0.818 175.446 176.300 -0.061 0.000 0.968 131 R CA -0.656 55.414 56.100 -0.050 0.000 0.872 131 R CB 1.870 32.155 30.300 -0.025 0.000 1.177 131 R HN 0.553 nan 8.270 nan 0.000 0.444 132 I N 3.576 124.068 120.570 -0.130 0.000 2.339 132 I HA 0.319 4.489 4.170 0.000 0.000 0.290 132 I C -0.614 175.410 176.117 -0.154 0.000 0.994 132 I CA -0.719 60.545 61.300 -0.059 0.000 1.191 132 I CB 0.814 38.800 38.000 -0.023 0.000 1.343 132 I HN 0.431 nan 8.210 nan 0.000 0.458 133 Y N 4.950 125.258 120.300 0.013 0.000 2.519 133 Y HA 0.689 5.239 4.550 0.000 0.000 0.324 133 Y C 0.083 176.154 175.900 0.284 0.000 1.214 133 Y CA -0.689 57.486 58.100 0.124 0.000 1.260 133 Y CB 1.669 40.168 38.460 0.065 0.000 1.311 133 Y HN 0.153 nan 8.280 nan 0.000 0.505 134 V N 1.682 121.930 119.914 0.557 0.000 2.817 134 V HA 0.318 4.438 4.120 0.000 0.000 0.303 134 V C -0.730 175.495 176.094 0.218 0.000 1.151 134 V CA -1.389 61.147 62.300 0.392 0.000 0.929 134 V CB 2.105 34.032 31.823 0.173 0.000 1.030 134 V HN 0.654 nan 8.190 nan 0.000 0.427 135 R N 2.749 123.170 120.500 -0.131 0.000 2.504 135 R HA 0.059 4.399 4.340 0.000 0.000 0.291 135 R C 0.502 176.692 176.300 -0.182 0.000 0.974 135 R CA 0.261 56.080 56.100 -0.467 0.000 1.077 135 R CB 0.538 30.515 30.300 -0.539 0.000 0.926 135 R HN 0.780 nan 8.270 nan 0.000 0.407 136 E N 0.000 120.109 120.200 -0.152 0.000 2.725 136 E HA 0.000 4.350 4.350 0.000 0.000 0.291 136 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 136 E CB 0.000 29.720 29.700 0.033 0.000 0.812 136 E HN 0.000 nan 8.360 nan 0.000 0.440