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 1u3p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIGHGFDVH AFGGEGPIII GGVRIPYEKG LLAHSDGDVA LHALTDALLG DATA SEQUENCE AAALGDIGKL FPDTDPAFKG ADSRELLREA WRRIQAKGYT LGNVDVTIIA DATA SEQUENCE QAPKMLPHIP QMRVFIAEDL GCHMDDVNVK ATTTEKLGFT GRGEGIACEA DATA SEQUENCE VALLI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.357 176.300 0.094 0.000 1.140 1 M CA 0.000 55.358 55.300 0.097 0.000 0.988 1 M CB 0.000 32.643 32.600 0.071 0.000 1.302 2 R N 1.942 122.500 120.500 0.096 0.000 2.750 2 R HA 0.766 5.111 4.340 0.009 0.000 0.281 2 R C -1.336 174.984 176.300 0.033 0.000 0.972 2 R CA -0.874 55.262 56.100 0.059 0.000 0.912 2 R CB 3.092 33.418 30.300 0.043 0.000 1.187 2 R HN 0.684 nan 8.270 nan 0.000 0.464 3 I N 0.675 121.260 120.570 0.025 0.000 2.525 3 I HA 0.652 4.827 4.170 0.009 0.000 0.301 3 I C -0.488 175.644 176.117 0.026 0.000 0.992 3 I CA -0.277 61.040 61.300 0.029 0.000 1.162 3 I CB 1.804 39.824 38.000 0.033 0.000 1.332 3 I HN 0.752 nan 8.210 nan 0.000 0.458 4 G N 4.902 113.726 108.800 0.040 0.000 2.619 4 G HA2 0.422 4.387 3.960 0.009 0.000 0.296 4 G HA3 0.422 4.387 3.960 0.009 0.000 0.296 4 G C -2.070 172.898 174.900 0.113 0.000 1.334 4 G CA -0.311 44.821 45.100 0.053 0.000 0.934 4 G HN 0.728 nan 8.290 nan 0.000 0.476 5 H N -0.457 118.623 119.070 0.016 0.000 2.894 5 H HA 0.697 5.258 4.556 0.009 0.000 0.367 5 H C -0.786 174.573 175.328 0.053 0.000 1.144 5 H CA -0.188 55.880 56.048 0.033 0.000 1.180 5 H CB 2.069 31.848 29.762 0.029 0.000 1.758 5 H HN 0.927 nan 8.280 nan 0.000 0.541 6 G N 2.247 110.665 108.800 -0.637 0.000 2.605 6 G HA2 0.542 4.508 3.960 0.009 0.000 0.296 6 G HA3 0.542 4.508 3.960 0.009 0.000 0.296 6 G C -2.205 172.480 174.900 -0.359 0.000 1.304 6 G CA -0.707 44.187 45.100 -0.343 0.000 0.941 6 G HN 0.431 nan 8.290 nan 0.000 0.475 7 F N 0.392 120.218 119.950 -0.207 0.000 2.672 7 F HA 0.610 5.142 4.527 0.008 0.000 0.311 7 F C -2.166 173.620 175.800 -0.024 0.000 1.113 7 F CA -0.700 57.245 58.000 -0.093 0.000 0.996 7 F CB 2.573 41.582 39.000 0.014 0.000 1.286 7 F HN 0.600 nan 8.300 nan 0.000 0.441 8 D N 3.284 123.132 120.400 -0.920 0.000 2.654 8 D HA 0.715 5.361 4.640 0.009 0.000 0.231 8 D C -1.934 173.956 176.300 -0.683 0.000 1.239 8 D CA -0.147 53.501 54.000 -0.587 0.000 0.790 8 D CB 2.828 43.519 40.800 -0.183 0.000 1.480 8 D HN 0.433 nan 8.370 nan 0.000 0.442 9 V N 2.760 122.389 119.914 -0.474 0.000 2.971 9 V HA 0.565 4.690 4.120 0.009 0.000 0.309 9 V C -1.059 174.743 176.094 -0.486 0.000 1.130 9 V CA -0.664 61.445 62.300 -0.318 0.000 0.964 9 V CB 2.419 34.159 31.823 -0.139 0.000 1.029 9 V HN 0.632 nan 8.190 nan 0.000 0.427 10 H N 1.420 120.415 119.070 -0.125 0.000 2.894 10 H HA 0.688 5.250 4.556 0.009 0.000 0.367 10 H C -0.164 175.047 175.328 -0.195 0.000 1.144 10 H CA -0.201 55.769 56.048 -0.129 0.000 1.180 10 H CB 2.305 32.002 29.762 -0.108 0.000 1.758 10 H HN 0.863 nan 8.280 nan 0.000 0.541 11 A N 2.691 125.495 122.820 -0.025 0.000 2.322 11 A HA 0.463 4.788 4.320 0.009 0.000 0.269 11 A C -0.550 177.027 177.584 -0.011 0.000 1.094 11 A CA -0.315 51.683 52.037 -0.065 0.000 0.807 11 A CB 0.125 19.113 19.000 -0.019 0.000 1.047 11 A HN 0.386 nan 8.150 nan 0.000 0.487 12 F N 0.525 120.543 119.950 0.113 0.000 2.418 12 F HA 0.533 5.064 4.527 0.007 0.000 0.341 12 F C 1.151 177.000 175.800 0.082 0.000 1.120 12 F CA 0.655 58.727 58.000 0.120 0.000 1.232 12 F CB 1.355 40.453 39.000 0.162 0.000 1.175 12 F HN 0.767 nan 8.300 nan 0.000 0.569 13 G N 0.362 109.344 108.800 0.303 0.000 2.633 13 G HA2 0.557 4.523 3.960 0.009 0.000 0.299 13 G HA3 0.557 4.523 3.960 0.009 0.000 0.299 13 G C -0.610 174.357 174.900 0.113 0.000 1.501 13 G CA 0.126 45.322 45.100 0.161 0.000 0.887 13 G HN 1.196 nan 8.290 nan 0.000 0.561 14 G N 0.469 109.308 108.800 0.065 0.000 2.642 14 G HA2 0.120 4.086 3.960 0.009 0.000 0.231 14 G HA3 0.120 4.086 3.960 0.009 0.000 0.231 14 G C -0.321 174.589 174.900 0.016 0.000 1.338 14 G CA 0.007 45.129 45.100 0.037 0.000 0.883 14 G HN 0.870 nan 8.290 nan 0.000 0.570 15 E N 0.390 120.593 120.200 0.005 0.000 2.283 15 E HA 0.565 4.921 4.350 0.009 0.000 0.267 15 E C 1.114 177.716 176.600 0.004 0.000 1.045 15 E CA 0.257 56.647 56.400 -0.017 0.000 0.884 15 E CB 1.001 30.688 29.700 -0.020 0.000 1.106 15 E HN 0.968 nan 8.360 nan 0.000 0.408 16 G N 1.666 110.457 108.800 -0.014 0.000 2.553 16 G HA2 0.301 4.266 3.960 0.009 0.000 0.278 16 G HA3 0.301 4.266 3.960 0.009 0.000 0.278 16 G C -1.977 172.937 174.900 0.024 0.000 1.349 16 G CA -0.548 44.571 45.100 0.032 0.000 1.037 16 G HN 0.344 nan 8.290 nan 0.000 0.508 17 P HA 0.353 nan 4.420 nan 0.000 0.289 17 P C -0.098 177.244 177.300 0.069 0.000 1.299 17 P CA -0.330 62.805 63.100 0.058 0.000 0.766 17 P CB 1.010 32.725 31.700 0.026 0.000 1.226 18 I N -3.060 117.552 120.570 0.071 0.000 2.947 18 I HA 0.567 4.742 4.170 0.009 0.000 0.314 18 I C -0.350 175.755 176.117 -0.020 0.000 1.028 18 I CA -1.333 59.998 61.300 0.053 0.000 1.077 18 I CB 1.570 39.630 38.000 0.100 0.000 1.274 18 I HN 0.006 nan 8.210 nan 0.000 0.485 19 I N 4.662 125.201 120.570 -0.050 0.000 2.439 19 I HA 0.438 4.613 4.170 0.009 0.000 0.283 19 I C -0.782 175.276 176.117 -0.098 0.000 1.023 19 I CA -0.307 60.948 61.300 -0.075 0.000 1.100 19 I CB 1.383 39.331 38.000 -0.086 0.000 1.238 19 I HN 0.438 nan 8.210 nan 0.000 0.445 20 I N 4.402 124.921 120.570 -0.085 0.000 2.439 20 I HA 0.372 4.548 4.170 0.009 0.000 0.285 20 I C 1.017 177.110 176.117 -0.040 0.000 1.021 20 I CA -0.323 60.926 61.300 -0.085 0.000 1.091 20 I CB 1.374 39.324 38.000 -0.083 0.000 1.242 20 I HN 0.852 nan 8.210 nan 0.000 0.439 21 G N 4.555 113.330 108.800 -0.042 0.000 2.179 21 G HA2 -0.129 3.836 3.960 0.009 0.000 0.257 21 G HA3 -0.129 3.836 3.960 0.009 0.000 0.257 21 G C 1.028 175.992 174.900 0.106 0.000 1.010 21 G CA 0.624 45.734 45.100 0.016 0.000 0.736 21 G HN 1.629 nan 8.290 nan 0.000 0.513 22 G N -2.983 105.831 108.800 0.022 0.000 2.253 22 G HA2 -0.079 3.886 3.960 0.009 0.000 0.251 22 G HA3 -0.079 3.886 3.960 0.009 0.000 0.251 22 G C 0.545 175.505 174.900 0.100 0.000 0.998 22 G CA 0.562 45.638 45.100 -0.041 0.000 0.621 22 G HN 1.695 nan 8.290 nan 0.000 0.524 23 V N 1.521 121.561 119.914 0.211 0.000 2.546 23 V HA 0.472 4.598 4.120 0.009 0.000 0.284 23 V C 1.094 177.197 176.094 0.015 0.000 1.050 23 V CA -0.546 61.869 62.300 0.191 0.000 0.981 23 V CB 1.601 33.493 31.823 0.116 0.000 0.990 23 V HN 0.378 nan 8.190 nan 0.000 0.474 24 R N 4.505 125.016 120.500 0.019 0.000 2.248 24 R HA 0.423 4.769 4.340 0.009 0.000 0.337 24 R C -0.830 175.413 176.300 -0.096 0.000 1.106 24 R CA -0.206 55.876 56.100 -0.029 0.000 0.959 24 R CB 0.058 30.360 30.300 0.004 0.000 1.075 24 R HN 0.662 nan 8.270 nan 0.000 0.480 25 I N 7.293 127.763 120.570 -0.168 0.000 2.336 25 I HA 0.285 4.461 4.170 0.009 0.000 0.292 25 I C -1.818 174.258 176.117 -0.068 0.000 0.991 25 I CA -2.491 58.638 61.300 -0.286 0.000 1.227 25 I CB 1.812 39.552 38.000 -0.434 0.000 1.366 25 I HN 0.391 nan 8.210 nan 0.000 0.466 26 P HA 0.067 nan 4.420 nan 0.000 0.271 26 P C -1.446 175.952 177.300 0.163 0.000 1.220 26 P CA 0.303 63.445 63.100 0.070 0.000 0.768 26 P CB 0.795 32.537 31.700 0.070 0.000 0.848 27 Y N 1.398 121.678 120.300 -0.034 0.000 2.609 27 Y HA 0.121 4.676 4.550 0.008 0.000 0.336 27 Y C 1.253 177.105 175.900 -0.081 0.000 1.129 27 Y CA -0.916 57.147 58.100 -0.061 0.000 1.040 27 Y CB 1.460 39.878 38.460 -0.069 0.000 1.310 27 Y HN 0.379 nan 8.280 nan 0.000 0.460 28 E N 2.319 122.045 120.200 -0.791 0.000 2.012 28 E HA -0.130 4.226 4.350 0.009 0.000 0.197 28 E C -0.334 175.999 176.600 -0.444 0.000 1.007 28 E CA 1.530 57.583 56.400 -0.579 0.000 0.816 28 E CB -0.149 29.159 29.700 -0.654 0.000 0.762 28 E HN 0.504 nan 8.360 nan 0.000 0.451 29 K N 0.836 120.859 120.400 -0.629 0.000 2.132 29 K HA 0.569 4.895 4.320 0.009 0.000 0.241 29 K C 0.311 176.932 176.600 0.035 0.000 1.000 29 K CA -0.567 55.572 56.287 -0.247 0.000 0.911 29 K CB 1.440 33.786 32.500 -0.257 0.000 1.093 29 K HN 0.099 nan 8.250 nan 0.000 0.460 30 G N 0.435 109.331 108.800 0.159 0.000 2.971 30 G HA2 0.567 4.533 3.960 0.009 0.000 0.235 30 G HA3 0.567 4.533 3.960 0.009 0.000 0.235 30 G C -1.093 174.032 174.900 0.375 0.000 1.351 30 G CA -1.111 44.134 45.100 0.242 0.000 1.039 30 G HN 0.390 nan 8.290 nan 0.000 0.563 31 L N 0.391 121.739 121.223 0.209 0.000 2.362 31 L HA 0.422 4.768 4.340 0.009 0.000 0.275 31 L C -0.484 176.419 176.870 0.055 0.000 0.998 31 L CA -0.615 54.302 54.840 0.129 0.000 0.820 31 L CB 2.060 44.125 42.059 0.010 0.000 1.270 31 L HN 0.235 nan 8.230 nan 0.000 0.415 32 L N 3.702 124.972 121.223 0.079 0.000 2.360 32 L HA 0.684 5.029 4.340 0.009 0.000 0.276 32 L C 0.244 177.163 176.870 0.083 0.000 1.121 32 L CA 0.031 54.916 54.840 0.077 0.000 0.845 32 L CB 0.881 42.996 42.059 0.093 0.000 1.143 32 L HN 0.790 nan 8.230 nan 0.000 0.452 33 A N 1.106 123.959 122.820 0.056 0.000 2.567 33 A HA 0.292 4.618 4.320 0.009 0.000 0.291 33 A C -0.202 177.455 177.584 0.121 0.000 1.048 33 A CA -0.570 51.518 52.037 0.085 0.000 0.661 33 A CB 0.626 19.533 19.000 -0.156 0.000 1.288 33 A HN 0.759 nan 8.150 nan 0.000 0.424 34 H N 0.870 119.983 119.070 0.072 0.000 2.395 34 H HA 0.092 4.653 4.556 0.009 0.000 0.299 34 H C 1.510 176.876 175.328 0.062 0.000 1.070 34 H CA 2.749 58.839 56.048 0.071 0.000 1.356 34 H CB 0.208 30.026 29.762 0.093 0.000 1.401 34 H HN 0.837 nan 8.280 nan 0.000 0.524 35 S N -0.271 115.465 115.700 0.060 0.000 2.414 35 S HA 0.015 4.490 4.470 0.009 0.000 0.267 35 S C 1.123 175.703 174.600 -0.033 0.000 1.165 35 S CA -0.092 58.102 58.200 -0.010 0.000 1.028 35 S CB 0.239 63.488 63.200 0.083 0.000 1.154 35 S HN 0.478 nan 8.310 nan 0.000 0.472 36 D N -0.946 119.431 120.400 -0.038 0.000 2.349 36 D HA 0.196 4.842 4.640 0.009 0.000 0.224 36 D C 1.312 177.516 176.300 -0.160 0.000 1.029 36 D CA 0.619 54.568 54.000 -0.084 0.000 0.879 36 D CB -1.046 39.703 40.800 -0.086 0.000 0.906 36 D HN 1.151 nan 8.370 nan 0.000 0.528 37 G N 0.929 109.598 108.800 -0.217 0.000 2.225 37 G HA2 -0.314 3.652 3.960 0.009 0.000 0.267 37 G HA3 -0.314 3.652 3.960 0.009 0.000 0.267 37 G C -0.089 174.451 174.900 -0.600 0.000 1.024 37 G CA 0.192 44.934 45.100 -0.596 0.000 0.784 37 G HN 0.523 nan 8.290 nan 0.000 0.507 38 D N 0.646 120.730 120.400 -0.528 0.000 2.429 38 D HA 0.276 4.922 4.640 0.009 0.000 0.253 38 D C 1.893 177.820 176.300 -0.622 0.000 1.294 38 D CA 0.330 54.055 54.000 -0.459 0.000 1.063 38 D CB 0.406 41.011 40.800 -0.327 0.000 1.096 38 D HN 0.124 nan 8.370 nan 0.000 0.516 39 V N 4.192 123.909 119.914 -0.329 0.000 2.278 39 V HA -0.337 3.789 4.120 0.009 0.000 0.251 39 V C 2.609 178.594 176.094 -0.182 0.000 1.062 39 V CA 2.167 64.372 62.300 -0.158 0.000 1.038 39 V CB -0.964 30.820 31.823 -0.065 0.000 0.646 39 V HN 0.621 nan 8.190 nan 0.000 0.447 40 A N 0.062 122.784 122.820 -0.163 0.000 1.865 40 A HA -0.184 4.141 4.320 0.009 0.000 0.217 40 A C 2.218 179.746 177.584 -0.094 0.000 1.191 40 A CA 2.192 54.161 52.037 -0.113 0.000 0.623 40 A CB -0.601 18.347 19.000 -0.086 0.000 0.826 40 A HN 0.533 nan 8.150 nan 0.000 0.444 41 L N -1.733 119.420 121.223 -0.117 0.000 2.217 41 L HA -0.124 4.221 4.340 0.009 0.000 0.211 41 L C 2.441 179.348 176.870 0.063 0.000 1.107 41 L CA 1.140 55.953 54.840 -0.045 0.000 0.783 41 L CB -0.798 41.233 42.059 -0.047 0.000 0.919 41 L HN 0.556 nan 8.230 nan 0.000 0.442 42 H N -0.179 118.882 119.070 -0.014 0.000 2.326 42 H HA -0.103 4.459 4.556 0.009 0.000 0.301 42 H C 2.406 177.720 175.328 -0.024 0.000 1.081 42 H CA 0.778 56.829 56.048 0.006 0.000 1.334 42 H CB 0.149 29.936 29.762 0.042 0.000 1.385 42 H HN 0.378 nan 8.280 nan 0.000 0.504 43 A N 1.259 124.115 122.820 0.060 0.000 1.877 43 A HA -0.167 4.159 4.320 0.009 0.000 0.216 43 A C 2.302 179.867 177.584 -0.032 0.000 1.186 43 A CA 1.396 53.415 52.037 -0.030 0.000 0.620 43 A CB -0.680 18.259 19.000 -0.101 0.000 0.822 43 A HN 0.315 nan 8.150 nan 0.000 0.443 44 L N -0.058 121.150 121.223 -0.024 0.000 2.012 44 L HA -0.134 4.211 4.340 0.009 0.000 0.210 44 L C 2.434 179.301 176.870 -0.004 0.000 1.073 44 L CA 2.901 57.723 54.840 -0.031 0.000 0.748 44 L CB -1.247 40.786 42.059 -0.042 0.000 0.891 44 L HN 0.394 nan 8.230 nan 0.000 0.431 45 T N -0.294 114.282 114.554 0.037 0.000 2.607 45 T HA -0.211 4.145 4.350 0.009 0.000 0.267 45 T C 1.537 176.268 174.700 0.052 0.000 1.049 45 T CA 1.770 63.913 62.100 0.072 0.000 1.162 45 T CB -0.483 68.460 68.868 0.125 0.000 0.863 45 T HN 0.388 nan 8.240 nan 0.000 0.424 46 D N 1.031 121.450 120.400 0.033 0.000 2.182 46 D HA -0.020 4.626 4.640 0.009 0.000 0.201 46 D C 2.255 178.556 176.300 0.002 0.000 0.986 46 D CA 1.122 55.129 54.000 0.012 0.000 0.847 46 D CB -0.457 40.347 40.800 0.008 0.000 0.942 46 D HN 0.423 nan 8.370 nan 0.000 0.467 47 A N 0.213 123.024 122.820 -0.015 0.000 1.898 47 A HA -0.102 4.223 4.320 0.009 0.000 0.216 47 A C 2.348 179.935 177.584 0.005 0.000 1.181 47 A CA 0.842 52.870 52.037 -0.016 0.000 0.620 47 A CB -0.613 18.363 19.000 -0.040 0.000 0.819 47 A HN 0.208 nan 8.150 nan 0.000 0.442 48 L N -0.735 120.500 121.223 0.020 0.000 2.023 48 L HA -0.126 4.220 4.340 0.009 0.000 0.205 48 L C 2.586 179.477 176.870 0.036 0.000 1.073 48 L CA 0.995 55.870 54.840 0.059 0.000 0.745 48 L CB -0.578 41.555 42.059 0.124 0.000 0.900 48 L HN 0.345 nan 8.230 nan 0.000 0.435 49 L N -0.330 120.915 121.223 0.036 0.000 2.042 49 L HA -0.190 4.155 4.340 0.009 0.000 0.210 49 L C 2.666 179.515 176.870 -0.035 0.000 1.076 49 L CA 1.503 56.342 54.840 -0.001 0.000 0.749 49 L CB -1.243 40.810 42.059 -0.011 0.000 0.893 49 L HN 0.378 nan 8.230 nan 0.000 0.432 50 G N -0.425 108.364 108.800 -0.018 0.000 2.459 50 G HA2 -0.294 3.671 3.960 0.009 0.000 0.217 50 G HA3 -0.294 3.671 3.960 0.009 0.000 0.217 50 G C 1.744 176.617 174.900 -0.044 0.000 1.183 50 G CA 0.888 45.979 45.100 -0.015 0.000 0.776 50 G HN 0.490 nan 8.290 nan 0.000 0.552 51 A N 0.899 123.682 122.820 -0.062 0.000 1.972 51 A HA 0.326 4.652 4.320 0.009 0.000 0.219 51 A C 2.617 180.035 177.584 -0.278 0.000 1.169 51 A CA 2.082 54.052 52.037 -0.111 0.000 0.635 51 A CB -0.537 18.413 19.000 -0.084 0.000 0.810 51 A HN 0.885 nan 8.150 nan 0.000 0.446 52 A N -1.673 120.930 122.820 -0.361 0.000 2.238 52 A HA 0.473 4.799 4.320 0.009 0.000 0.208 52 A C 1.427 178.882 177.584 -0.215 0.000 1.177 52 A CA 1.116 52.776 52.037 -0.628 0.000 0.804 52 A CB -0.974 17.742 19.000 -0.472 0.000 0.823 52 A HN 2.033 nan 8.150 nan 0.000 0.482 53 A N -1.508 121.245 122.820 -0.112 0.000 2.822 53 A HA -0.158 4.168 4.320 0.009 0.000 0.287 53 A C 0.687 178.261 177.584 -0.017 0.000 1.479 53 A CA 1.187 53.205 52.037 -0.031 0.000 0.779 53 A CB -2.312 16.696 19.000 0.013 0.000 1.022 53 A HN 0.660 nan 8.150 nan 0.000 0.532 54 L N -1.418 119.785 121.223 -0.034 0.000 2.769 54 L HA 0.477 4.822 4.340 0.009 0.000 0.240 54 L C 1.693 178.534 176.870 -0.050 0.000 1.163 54 L CA 0.518 55.339 54.840 -0.031 0.000 0.962 54 L CB -0.223 41.819 42.059 -0.029 0.000 1.258 54 L HN 1.436 nan 8.230 nan 0.000 0.513 55 G N 1.606 110.381 108.800 -0.041 0.000 2.669 55 G HA2 -0.268 3.698 3.960 0.009 0.000 0.250 55 G HA3 -0.268 3.698 3.960 0.009 0.000 0.250 55 G C -0.797 174.074 174.900 -0.049 0.000 1.247 55 G CA 0.098 45.170 45.100 -0.046 0.000 0.958 55 G HN 0.468 nan 8.290 nan 0.000 0.559 56 D N -1.542 118.811 120.400 -0.078 0.000 2.615 56 D HA 0.589 5.235 4.640 0.009 0.000 0.267 56 D C 1.040 177.253 176.300 -0.145 0.000 1.236 56 D CA -0.171 53.784 54.000 -0.076 0.000 0.839 56 D CB 0.563 41.338 40.800 -0.042 0.000 1.380 56 D HN 0.765 nan 8.370 nan 0.000 0.433 57 I N 0.036 120.535 120.570 -0.119 0.000 2.493 57 I HA -0.016 4.159 4.170 0.009 0.000 0.254 57 I C 1.826 177.819 176.117 -0.206 0.000 1.160 57 I CA 1.465 62.669 61.300 -0.160 0.000 1.445 57 I CB -0.128 37.862 38.000 -0.016 0.000 1.086 57 I HN 0.658 nan 8.210 nan 0.000 0.433 58 G N 0.179 108.896 108.800 -0.138 0.000 2.744 58 G HA2 -0.203 3.763 3.960 0.009 0.000 0.211 58 G HA3 -0.203 3.763 3.960 0.009 0.000 0.211 58 G C 1.646 176.474 174.900 -0.121 0.000 1.143 58 G CA 0.252 45.285 45.100 -0.111 0.000 0.788 58 G HN 0.328 nan 8.290 nan 0.000 0.534 59 K N -0.469 119.832 120.400 -0.164 0.000 2.313 59 K HA 0.238 4.563 4.320 0.009 0.000 0.197 59 K C 1.970 178.430 176.600 -0.233 0.000 1.061 59 K CA -0.073 56.126 56.287 -0.146 0.000 0.980 59 K CB 0.018 32.446 32.500 -0.120 0.000 0.888 59 K HN 0.213 nan 8.250 nan 0.000 0.502 60 L N 0.399 121.355 121.223 -0.444 0.000 2.162 60 L HA 0.103 4.449 4.340 0.009 0.000 0.205 60 L C -0.070 176.238 176.870 -0.936 0.000 1.086 60 L CA 1.020 55.390 54.840 -0.783 0.000 0.778 60 L CB 0.303 41.589 42.059 -1.288 0.000 0.928 60 L HN 0.036 nan 8.230 nan 0.000 0.446 61 F N -0.849 118.875 119.950 -0.377 0.000 2.809 61 F HA 0.417 4.949 4.527 0.009 0.000 0.369 61 F C -2.364 173.134 175.800 -0.502 0.000 1.225 61 F CA -3.107 54.295 58.000 -0.996 0.000 1.201 61 F CB -0.342 37.869 39.000 -1.315 0.000 1.527 61 F HN -0.227 nan 8.300 nan 0.000 0.565 62 P HA 0.106 nan 4.420 nan 0.000 0.269 62 P C 0.280 177.698 177.300 0.196 0.000 1.209 62 P CA 0.166 63.348 63.100 0.137 0.000 0.776 62 P CB 1.122 32.922 31.700 0.165 0.000 0.876 63 D N 0.022 120.413 120.400 -0.016 0.000 2.144 63 D HA -0.162 4.484 4.640 0.009 0.000 0.199 63 D C 1.895 177.955 176.300 -0.401 0.000 0.984 63 D CA 1.941 55.745 54.000 -0.326 0.000 0.834 63 D CB -0.689 39.973 40.800 -0.230 0.000 0.955 63 D HN 0.489 nan 8.370 nan 0.000 0.465 64 T N -1.302 113.189 114.554 -0.106 0.000 2.684 64 T HA -0.216 4.139 4.350 0.009 0.000 0.267 64 T C 1.003 175.718 174.700 0.025 0.000 1.036 64 T CA 0.997 63.072 62.100 -0.041 0.000 1.148 64 T CB -0.373 68.498 68.868 0.005 0.000 0.863 64 T HN -0.082 nan 8.240 nan 0.000 0.436 65 D N 3.698 124.180 120.400 0.136 0.000 2.363 65 D HA 0.120 4.766 4.640 0.009 0.000 0.263 65 D C -1.330 175.053 176.300 0.138 0.000 1.258 65 D CA -2.017 52.036 54.000 0.088 0.000 0.907 65 D CB 1.589 42.422 40.800 0.055 0.000 1.107 65 D HN 0.236 nan 8.370 nan 0.000 0.495 66 P HA -0.055 nan 4.420 nan 0.000 0.239 66 P C 0.798 178.064 177.300 -0.056 0.000 1.184 66 P CA 0.291 63.459 63.100 0.113 0.000 0.760 66 P CB 0.303 32.033 31.700 0.050 0.000 0.884 67 A N -0.514 122.147 122.820 -0.265 0.000 2.014 67 A HA -0.013 4.313 4.320 0.009 0.000 0.218 67 A C 1.701 179.088 177.584 -0.327 0.000 1.163 67 A CA 0.674 52.482 52.037 -0.382 0.000 0.652 67 A CB -1.475 17.165 19.000 -0.601 0.000 0.808 67 A HN 0.176 nan 8.150 nan 0.000 0.449 68 F N 0.033 120.010 119.950 0.045 0.000 2.797 68 F HA 0.162 4.695 4.527 0.009 0.000 0.302 68 F C 1.087 176.658 175.800 -0.382 0.000 1.130 68 F CA -0.078 57.898 58.000 -0.041 0.000 1.387 68 F CB 0.192 39.288 39.000 0.159 0.000 1.107 68 F HN -0.015 nan 8.300 nan 0.000 0.577 69 K N 1.127 121.249 120.400 -0.464 0.000 2.412 69 K HA 0.181 4.506 4.320 0.009 0.000 0.281 69 K C 1.211 177.638 176.600 -0.288 0.000 1.027 69 K CA 0.903 56.764 56.287 -0.710 0.000 0.989 69 K CB 0.433 32.715 32.500 -0.363 0.000 0.935 69 K HN 0.387 nan 8.250 nan 0.000 0.475 70 G N 2.297 110.958 108.800 -0.232 0.000 2.189 70 G HA2 -0.345 3.621 3.960 0.009 0.000 0.267 70 G HA3 -0.345 3.621 3.960 0.009 0.000 0.267 70 G C 0.236 175.083 174.900 -0.088 0.000 0.975 70 G CA 0.332 45.361 45.100 -0.118 0.000 0.644 70 G HN 0.975 nan 8.290 nan 0.000 0.537 71 A N 0.315 123.086 122.820 -0.082 0.000 2.567 71 A HA 0.390 4.715 4.320 0.009 0.000 0.240 71 A C 0.661 178.212 177.584 -0.055 0.000 1.053 71 A CA 0.888 52.898 52.037 -0.046 0.000 0.755 71 A CB 0.254 19.253 19.000 -0.001 0.000 0.978 71 A HN 0.663 nan 8.150 nan 0.000 0.507 72 D N 2.645 123.002 120.400 -0.071 0.000 2.339 72 D HA 0.152 4.797 4.640 0.009 0.000 0.256 72 D C 1.021 177.269 176.300 -0.087 0.000 1.214 72 D CA 0.306 54.255 54.000 -0.085 0.000 0.877 72 D CB 0.719 41.461 40.800 -0.097 0.000 1.111 72 D HN 0.323 nan 8.370 nan 0.000 0.478 73 S N 3.745 119.410 115.700 -0.059 0.000 2.440 73 S HA -0.138 4.338 4.470 0.009 0.000 0.238 73 S C 1.775 176.341 174.600 -0.057 0.000 1.010 73 S CA 0.729 58.918 58.200 -0.019 0.000 0.972 73 S CB 0.058 63.281 63.200 0.037 0.000 0.774 73 S HN 0.550 nan 8.310 nan 0.000 0.501 74 R N 0.740 121.182 120.500 -0.096 0.000 2.115 74 R HA 0.002 4.348 4.340 0.009 0.000 0.226 74 R C 2.327 178.578 176.300 -0.082 0.000 1.100 74 R CA 0.972 57.013 56.100 -0.098 0.000 0.980 74 R CB -0.127 30.079 30.300 -0.157 0.000 0.875 74 R HN 0.460 nan 8.270 nan 0.000 0.445 75 E N 0.795 120.933 120.200 -0.103 0.000 2.072 75 E HA -0.133 4.223 4.350 0.009 0.000 0.191 75 E C 1.877 178.384 176.600 -0.156 0.000 0.985 75 E CA 0.864 57.202 56.400 -0.104 0.000 0.801 75 E CB 0.102 29.737 29.700 -0.108 0.000 0.750 75 E HN 0.238 nan 8.360 nan 0.000 0.452 76 L N 0.398 121.473 121.223 -0.247 0.000 2.093 76 L HA -0.149 4.197 4.340 0.009 0.000 0.208 76 L C 2.556 179.374 176.870 -0.087 0.000 1.085 76 L CA 0.324 54.894 54.840 -0.450 0.000 0.755 76 L CB -0.476 41.257 42.059 -0.544 0.000 0.904 76 L HN 0.274 nan 8.230 nan 0.000 0.435 77 L N 0.334 121.553 121.223 -0.006 0.000 2.017 77 L HA -0.192 4.154 4.340 0.009 0.000 0.208 77 L C 2.736 179.685 176.870 0.131 0.000 1.073 77 L CA 1.737 56.620 54.840 0.071 0.000 0.745 77 L CB -0.559 41.510 42.059 0.017 0.000 0.894 77 L HN 0.089 nan 8.230 nan 0.000 0.432 78 R N -0.610 119.946 120.500 0.094 0.000 2.096 78 R HA -0.194 4.152 4.340 0.009 0.000 0.235 78 R C 2.198 178.624 176.300 0.210 0.000 1.127 78 R CA 1.375 57.575 56.100 0.167 0.000 0.968 78 R CB -0.380 29.979 30.300 0.098 0.000 0.861 78 R HN 0.441 nan 8.270 nan 0.000 0.440 79 E N 1.206 121.499 120.200 0.154 0.000 2.028 79 E HA -0.127 4.229 4.350 0.009 0.000 0.191 79 E C 1.887 178.646 176.600 0.265 0.000 0.988 79 E CA 1.680 58.197 56.400 0.195 0.000 0.799 79 E CB -0.255 29.565 29.700 0.200 0.000 0.755 79 E HN 0.263 nan 8.360 nan 0.000 0.447 80 A N 1.114 124.144 122.820 0.351 0.000 1.917 80 A HA -0.214 4.112 4.320 0.009 0.000 0.219 80 A C 2.321 180.074 177.584 0.281 0.000 1.182 80 A CA 1.627 53.840 52.037 0.293 0.000 0.633 80 A CB -1.520 17.659 19.000 0.298 0.000 0.819 80 A HN 0.717 nan 8.150 nan 0.000 0.448 81 W N 0.486 121.837 121.300 0.086 0.000 2.363 81 W HA -0.173 4.493 4.660 0.009 0.000 0.296 81 W C 2.413 178.975 176.519 0.072 0.000 1.212 81 W CA 1.486 58.871 57.345 0.066 0.000 1.260 81 W CB -0.152 29.341 29.460 0.055 0.000 1.131 81 W HN 0.414 nan 8.180 nan 0.000 0.530 82 R N 0.685 121.237 120.500 0.086 0.000 2.080 82 R HA -0.192 4.154 4.340 0.009 0.000 0.236 82 R C 2.444 178.691 176.300 -0.088 0.000 1.137 82 R CA 2.005 58.079 56.100 -0.043 0.000 0.943 82 R CB -0.475 29.855 30.300 0.050 0.000 0.846 82 R HN 0.130 nan 8.270 nan 0.000 0.431 83 R N 0.096 120.596 120.500 -0.001 0.000 2.096 83 R HA -0.106 4.239 4.340 0.009 0.000 0.235 83 R C 2.375 178.655 176.300 -0.034 0.000 1.127 83 R CA 1.584 57.682 56.100 -0.003 0.000 0.968 83 R CB -0.406 29.915 30.300 0.035 0.000 0.861 83 R HN 0.346 nan 8.270 nan 0.000 0.440 84 I N 1.110 121.644 120.570 -0.060 0.000 2.226 84 I HA -0.282 3.894 4.170 0.009 0.000 0.245 84 I C 2.395 178.427 176.117 -0.143 0.000 1.100 84 I CA 1.448 62.710 61.300 -0.063 0.000 1.374 84 I CB -0.290 37.694 38.000 -0.027 0.000 1.057 84 I HN 0.228 nan 8.210 nan 0.000 0.413 85 Q N 0.581 120.118 119.800 -0.438 0.000 2.119 85 Q HA -0.133 4.212 4.340 0.009 0.000 0.201 85 Q C 2.487 178.368 176.000 -0.198 0.000 0.972 85 Q CA 1.462 57.012 55.803 -0.421 0.000 0.847 85 Q CB -0.244 28.141 28.738 -0.587 0.000 0.903 85 Q HN 0.565 nan 8.270 nan 0.000 0.433 86 A N 1.694 124.426 122.820 -0.146 0.000 1.940 86 A HA -0.212 4.114 4.320 0.009 0.000 0.219 86 A C 1.958 179.501 177.584 -0.069 0.000 1.176 86 A CA 1.456 53.442 52.037 -0.086 0.000 0.631 86 A CB -0.379 18.589 19.000 -0.054 0.000 0.814 86 A HN 0.169 nan 8.150 nan 0.000 0.446 87 K N -1.164 119.218 120.400 -0.030 0.000 2.555 87 K HA 0.099 4.425 4.320 0.009 0.000 0.193 87 K C 0.939 177.408 176.600 -0.217 0.000 1.032 87 K CA 0.726 56.999 56.287 -0.022 0.000 1.004 87 K CB -0.334 32.273 32.500 0.178 0.000 0.804 87 K HN 0.716 nan 8.250 nan 0.000 0.496 88 G N -0.256 108.418 108.800 -0.209 0.000 2.159 88 G HA2 -0.246 3.720 3.960 0.009 0.000 0.227 88 G HA3 -0.246 3.720 3.960 0.009 0.000 0.227 88 G C -0.427 174.270 174.900 -0.337 0.000 0.986 88 G CA -0.104 44.821 45.100 -0.291 0.000 0.651 88 G HN 0.253 nan 8.290 nan 0.000 0.523 89 Y N 1.147 121.379 120.300 -0.113 0.000 2.354 89 Y HA 0.636 5.192 4.550 0.010 0.000 0.322 89 Y C 1.139 176.975 175.900 -0.107 0.000 1.253 89 Y CA 0.285 58.339 58.100 -0.077 0.000 1.272 89 Y CB 1.631 40.066 38.460 -0.041 0.000 1.255 89 Y HN 0.306 nan 8.280 nan 0.000 0.500 90 T N -0.638 114.042 114.554 0.210 0.000 2.906 90 T HA 0.518 4.873 4.350 0.009 0.000 0.295 90 T C -1.206 173.738 174.700 0.406 0.000 1.075 90 T CA -1.004 61.242 62.100 0.244 0.000 1.005 90 T CB 1.466 70.433 68.868 0.164 0.000 1.136 90 T HN 0.456 nan 8.240 nan 0.000 0.498 91 L N 2.216 123.748 121.223 0.515 0.000 2.367 91 L HA 0.582 4.927 4.340 0.009 0.000 0.275 91 L C 1.182 178.161 176.870 0.183 0.000 1.129 91 L CA 0.730 55.776 54.840 0.343 0.000 0.839 91 L CB 0.565 42.712 42.059 0.147 0.000 1.133 91 L HN 1.017 nan 8.230 nan 0.000 0.453 92 G N 3.698 112.579 108.800 0.134 0.000 2.564 92 G HA2 0.113 4.078 3.960 0.009 0.000 0.212 92 G HA3 0.113 4.078 3.960 0.009 0.000 0.212 92 G C -0.125 174.808 174.900 0.056 0.000 1.199 92 G CA 0.651 45.806 45.100 0.092 0.000 0.832 92 G HN 0.892 nan 8.290 nan 0.000 0.565 93 N N -2.616 116.103 118.700 0.031 0.000 4.046 93 N HA 0.366 5.112 4.740 0.009 0.000 0.217 93 N C -1.254 174.246 175.510 -0.017 0.000 1.317 93 N CA -0.387 52.663 53.050 0.000 0.000 0.871 93 N CB 1.653 40.145 38.487 0.009 0.000 1.461 93 N HN 0.687 nan 8.380 nan 0.000 0.489 94 V N -2.592 117.299 119.914 -0.038 0.000 3.007 94 V HA 0.842 4.968 4.120 0.009 0.000 0.311 94 V C -1.589 174.485 176.094 -0.033 0.000 1.120 94 V CA -0.494 61.780 62.300 -0.042 0.000 0.980 94 V CB 1.985 33.761 31.823 -0.077 0.000 1.033 94 V HN 0.934 nan 8.190 nan 0.000 0.429 95 D N 1.190 121.577 120.400 -0.023 0.000 2.896 95 D HA 0.716 5.361 4.640 0.009 0.000 0.241 95 D C -1.374 174.916 176.300 -0.018 0.000 1.188 95 D CA -0.133 53.858 54.000 -0.016 0.000 0.879 95 D CB 2.305 43.105 40.800 -0.000 0.000 1.553 95 D HN 0.656 nan 8.370 nan 0.000 0.515 96 V N 2.359 122.260 119.914 -0.022 0.000 2.680 96 V HA 0.626 4.752 4.120 0.009 0.000 0.309 96 V C -0.153 175.931 176.094 -0.016 0.000 1.052 96 V CA -0.624 61.661 62.300 -0.025 0.000 0.908 96 V CB 2.217 34.018 31.823 -0.037 0.000 1.001 96 V HN 0.659 nan 8.190 nan 0.000 0.431 97 T N 5.371 119.918 114.554 -0.011 0.000 2.892 97 T HA 0.583 4.939 4.350 0.009 0.000 0.311 97 T C -0.304 174.386 174.700 -0.018 0.000 1.033 97 T CA -0.139 61.959 62.100 -0.004 0.000 0.991 97 T CB 0.618 69.498 68.868 0.019 0.000 0.981 97 T HN 0.377 nan 8.240 nan 0.000 0.457 98 I N 3.600 124.154 120.570 -0.027 0.000 2.428 98 I HA 0.408 4.583 4.170 0.009 0.000 0.289 98 I C -0.097 175.997 176.117 -0.038 0.000 1.019 98 I CA -0.579 60.695 61.300 -0.043 0.000 1.351 98 I CB 0.959 38.935 38.000 -0.041 0.000 1.412 98 I HN 0.490 nan 8.210 nan 0.000 0.513 99 I N 6.255 126.793 120.570 -0.053 0.000 2.420 99 I HA 0.623 4.799 4.170 0.009 0.000 0.282 99 I C -0.239 175.831 176.117 -0.078 0.000 1.019 99 I CA -0.114 61.152 61.300 -0.057 0.000 1.130 99 I CB 1.295 39.264 38.000 -0.053 0.000 1.262 99 I HN 0.657 nan 8.210 nan 0.000 0.454 100 A N 4.301 127.086 122.820 -0.059 0.000 2.566 100 A HA 0.501 4.827 4.320 0.009 0.000 0.297 100 A C -0.101 177.470 177.584 -0.022 0.000 1.059 100 A CA -0.475 51.535 52.037 -0.044 0.000 0.691 100 A CB 2.014 20.990 19.000 -0.040 0.000 1.282 100 A HN 0.538 nan 8.150 nan 0.000 0.401 101 Q N 0.469 120.273 119.800 0.007 0.000 2.187 101 Q HA 0.475 4.821 4.340 0.009 0.000 0.199 101 Q C 0.421 176.431 176.000 0.016 0.000 0.957 101 Q CA 1.942 57.757 55.803 0.019 0.000 0.857 101 Q CB 0.228 28.997 28.738 0.051 0.000 0.929 101 Q HN 1.667 nan 8.270 nan 0.000 0.453 102 A N -0.564 122.253 122.820 -0.005 0.000 2.597 102 A HA 0.576 4.901 4.320 0.009 0.000 0.292 102 A C -2.800 174.590 177.584 -0.323 0.000 1.057 102 A CA -1.182 50.805 52.037 -0.084 0.000 0.674 102 A CB 0.623 19.628 19.000 0.008 0.000 1.278 102 A HN 0.055 nan 8.150 nan 0.000 0.416 103 P HA 0.268 nan 4.420 nan 0.000 0.277 103 P C -0.910 176.366 177.300 -0.040 0.000 1.276 103 P CA -0.212 62.778 63.100 -0.185 0.000 0.788 103 P CB 0.455 32.063 31.700 -0.154 0.000 1.114 104 K N 0.760 121.185 120.400 0.041 0.000 2.349 104 K HA 0.146 4.471 4.320 0.009 0.000 0.289 104 K C 1.425 178.102 176.600 0.127 0.000 1.064 104 K CA -0.227 56.092 56.287 0.053 0.000 0.947 104 K CB 0.285 32.807 32.500 0.038 0.000 1.007 104 K HN 0.311 nan 8.250 nan 0.000 0.478 105 M N 2.337 121.990 119.600 0.090 0.000 2.287 105 M HA -0.076 4.409 4.480 0.009 0.000 0.266 105 M C 1.809 178.171 176.300 0.102 0.000 1.079 105 M CA 0.847 56.233 55.300 0.142 0.000 1.146 105 M CB -0.895 31.736 32.600 0.050 0.000 1.374 105 M HN 0.583 nan 8.290 nan 0.000 0.435 106 L N 2.204 123.439 121.223 0.019 0.000 2.058 106 L HA -0.211 4.135 4.340 0.009 0.000 0.226 106 L C -0.584 176.233 176.870 -0.089 0.000 1.089 106 L CA 2.710 57.532 54.840 -0.030 0.000 0.799 106 L CB -1.894 40.143 42.059 -0.036 0.000 0.900 106 L HN 0.153 nan 8.230 nan 0.000 0.442 107 P HA -0.167 nan 4.420 nan 0.000 0.222 107 P C 0.943 178.036 177.300 -0.346 0.000 1.147 107 P CA 1.652 64.569 63.100 -0.305 0.000 0.790 107 P CB -0.344 31.096 31.700 -0.433 0.000 0.780 108 H N -1.232 117.817 119.070 -0.035 0.000 2.544 108 H HA 0.154 4.715 4.556 0.009 0.000 0.269 108 H C 2.087 177.381 175.328 -0.057 0.000 0.970 108 H CA 0.073 56.096 56.048 -0.042 0.000 1.219 108 H CB -0.294 29.455 29.762 -0.023 0.000 1.421 108 H HN 0.109 nan 8.280 nan 0.000 0.555 109 I N 1.671 122.260 120.570 0.032 0.000 2.194 109 I HA -0.194 3.981 4.170 0.009 0.000 0.246 109 I C -0.583 175.506 176.117 -0.046 0.000 1.093 109 I CA 1.373 62.669 61.300 -0.005 0.000 1.355 109 I CB -1.082 36.906 38.000 -0.019 0.000 1.046 109 I HN 0.175 nan 8.210 nan 0.000 0.413 110 P HA -0.224 nan 4.420 nan 0.000 0.215 110 P C 1.657 178.869 177.300 -0.147 0.000 1.157 110 P CA 1.303 64.344 63.100 -0.097 0.000 0.868 110 P CB -0.005 31.639 31.700 -0.093 0.000 0.788 111 Q N -0.704 118.991 119.800 -0.174 0.000 2.124 111 Q HA -0.132 4.213 4.340 0.009 0.000 0.202 111 Q C 2.088 177.840 176.000 -0.413 0.000 0.977 111 Q CA 1.832 57.424 55.803 -0.352 0.000 0.850 111 Q CB -0.998 27.555 28.738 -0.309 0.000 0.901 111 Q HN 0.181 nan 8.270 nan 0.000 0.429 112 M N -0.637 118.874 119.600 -0.148 0.000 2.086 112 M HA -0.173 4.312 4.480 0.009 0.000 0.261 112 M C 2.117 178.399 176.300 -0.030 0.000 1.067 112 M CA 1.748 57.041 55.300 -0.011 0.000 1.116 112 M CB -0.206 32.406 32.600 0.021 0.000 1.348 112 M HN 0.141 nan 8.290 nan 0.000 0.407 113 R N -0.438 120.015 120.500 -0.078 0.000 2.120 113 R HA -0.083 4.262 4.340 0.009 0.000 0.234 113 R C 2.099 178.346 176.300 -0.089 0.000 1.123 113 R CA 1.049 57.101 56.100 -0.079 0.000 0.975 113 R CB -0.538 29.705 30.300 -0.095 0.000 0.866 113 R HN 0.256 nan 8.270 nan 0.000 0.446 114 V N 0.514 120.341 119.914 -0.146 0.000 2.270 114 V HA -0.216 3.909 4.120 0.009 0.000 0.245 114 V C 2.005 178.093 176.094 -0.009 0.000 1.043 114 V CA 1.759 63.974 62.300 -0.141 0.000 1.014 114 V CB -0.536 31.127 31.823 -0.267 0.000 0.645 114 V HN 0.226 nan 8.190 nan 0.000 0.447 115 F N -0.213 119.715 119.950 -0.037 0.000 2.069 115 F HA -0.211 4.322 4.527 0.009 0.000 0.298 115 F C 2.346 178.113 175.800 -0.054 0.000 1.113 115 F CA 1.616 59.593 58.000 -0.038 0.000 1.214 115 F CB -0.326 38.651 39.000 -0.038 0.000 0.978 115 F HN 0.091 nan 8.300 nan 0.000 0.474 116 I N 0.144 120.800 120.570 0.142 0.000 2.179 116 I HA -0.311 3.865 4.170 0.009 0.000 0.242 116 I C 2.712 178.802 176.117 -0.045 0.000 1.088 116 I CA 1.161 62.467 61.300 0.010 0.000 1.357 116 I CB -0.743 37.240 38.000 -0.029 0.000 1.051 116 I HN 0.094 nan 8.210 nan 0.000 0.409 117 A N 0.387 123.185 122.820 -0.037 0.000 1.933 117 A HA -0.226 4.099 4.320 0.009 0.000 0.218 117 A C 2.215 179.790 177.584 -0.016 0.000 1.175 117 A CA 1.701 53.707 52.037 -0.053 0.000 0.628 117 A CB -0.554 18.410 19.000 -0.060 0.000 0.814 117 A HN 0.450 nan 8.150 nan 0.000 0.444 118 E N -0.195 120.022 120.200 0.028 0.000 2.017 118 E HA -0.195 4.161 4.350 0.009 0.000 0.193 118 E C 1.602 178.224 176.600 0.037 0.000 0.997 118 E CA 1.196 57.629 56.400 0.055 0.000 0.804 118 E CB -0.274 29.486 29.700 0.099 0.000 0.757 118 E HN 0.493 nan 8.360 nan 0.000 0.448 119 D N 0.547 120.958 120.400 0.018 0.000 2.158 119 D HA -0.164 4.481 4.640 0.009 0.000 0.197 119 D C 1.792 178.053 176.300 -0.065 0.000 0.995 119 D CA 1.052 55.048 54.000 -0.006 0.000 0.846 119 D CB -0.058 40.723 40.800 -0.032 0.000 0.941 119 D HN 0.179 nan 8.370 nan 0.000 0.456 120 L N -1.011 120.089 121.223 -0.205 0.000 2.585 120 L HA 0.221 4.567 4.340 0.009 0.000 0.226 120 L C 1.181 177.996 176.870 -0.093 0.000 1.113 120 L CA 0.189 54.712 54.840 -0.528 0.000 0.876 120 L CB -0.013 41.597 42.059 -0.748 0.000 1.072 120 L HN 0.037 nan 8.230 nan 0.000 0.468 121 G N 1.455 110.275 108.800 0.033 0.000 2.314 121 G HA2 -0.289 3.677 3.960 0.009 0.000 0.292 121 G HA3 -0.289 3.677 3.960 0.009 0.000 0.292 121 G C 0.120 175.086 174.900 0.110 0.000 1.059 121 G CA 0.323 45.493 45.100 0.117 0.000 0.982 121 G HN 0.507 nan 8.290 nan 0.000 0.505 122 C N -1.776 117.554 119.300 0.051 0.000 2.973 122 C HA 0.882 5.347 4.460 0.009 0.000 0.329 122 C C 0.627 175.676 174.990 0.099 0.000 1.327 122 C CA -1.453 57.607 59.018 0.070 0.000 1.632 122 C CB 1.587 29.331 27.740 0.006 0.000 2.098 122 C HN 0.636 nan 8.230 nan 0.000 0.469 123 H N 0.414 119.488 119.070 0.007 0.000 2.551 123 H HA 0.211 4.773 4.556 0.009 0.000 0.358 123 H C 1.005 176.326 175.328 -0.012 0.000 1.151 123 H CA -0.262 55.787 56.048 0.002 0.000 1.374 123 H CB 1.074 30.840 29.762 0.007 0.000 1.473 123 H HN 0.789 nan 8.280 nan 0.000 0.574 124 M N 2.374 121.626 119.600 -0.580 0.000 2.195 124 M HA -0.207 4.278 4.480 0.009 0.000 0.260 124 M C 1.333 177.411 176.300 -0.369 0.000 1.066 124 M CA 1.846 56.891 55.300 -0.425 0.000 1.089 124 M CB -0.303 32.055 32.600 -0.402 0.000 1.377 124 M HN 0.693 nan 8.290 nan 0.000 0.411 125 D N 0.182 120.278 120.400 -0.506 0.000 2.351 125 D HA -0.150 4.495 4.640 0.009 0.000 0.216 125 D C 0.868 177.136 176.300 -0.054 0.000 0.968 125 D CA 0.905 54.813 54.000 -0.154 0.000 0.899 125 D CB 0.123 40.953 40.800 0.050 0.000 0.907 125 D HN 0.266 nan 8.370 nan 0.000 0.514 126 D N -0.521 119.847 120.400 -0.054 0.000 2.349 126 D HA 0.060 4.706 4.640 0.009 0.000 0.214 126 D C -0.417 175.850 176.300 -0.055 0.000 1.063 126 D CA 0.160 54.147 54.000 -0.022 0.000 0.847 126 D CB 1.003 41.808 40.800 0.008 0.000 0.933 126 D HN 0.044 nan 8.370 nan 0.000 0.513 127 V N 1.295 121.159 119.914 -0.082 0.000 2.444 127 V HA 0.346 4.472 4.120 0.009 0.000 0.294 127 V C -0.366 175.685 176.094 -0.072 0.000 1.022 127 V CA -0.965 61.286 62.300 -0.083 0.000 0.850 127 V CB 1.955 33.719 31.823 -0.097 0.000 0.992 127 V HN -0.094 nan 8.190 nan 0.000 0.426 128 N N 3.114 121.781 118.700 -0.054 0.000 2.258 128 N HA 0.769 5.515 4.740 0.009 0.000 0.299 128 N C -1.548 173.939 175.510 -0.038 0.000 1.047 128 N CA -0.349 52.675 53.050 -0.044 0.000 0.814 128 N CB 2.244 40.712 38.487 -0.032 0.000 1.413 128 N HN 0.400 nan 8.380 nan 0.000 0.478 129 V N 2.754 122.647 119.914 -0.035 0.000 2.709 129 V HA 0.582 4.707 4.120 0.009 0.000 0.308 129 V C -0.536 175.544 176.094 -0.023 0.000 1.062 129 V CA -0.718 61.565 62.300 -0.029 0.000 0.901 129 V CB 1.729 33.535 31.823 -0.028 0.000 1.003 129 V HN 0.841 nan 8.190 nan 0.000 0.425 130 K N 3.101 123.490 120.400 -0.018 0.000 2.469 130 K HA 1.007 5.333 4.320 0.009 0.000 0.268 130 K C -1.100 175.493 176.600 -0.013 0.000 1.027 130 K CA -0.925 55.353 56.287 -0.014 0.000 0.893 130 K CB 2.762 35.255 32.500 -0.011 0.000 1.460 130 K HN 0.841 nan 8.250 nan 0.000 0.449 131 A N 0.245 123.058 122.820 -0.011 0.000 2.539 131 A HA 0.747 5.073 4.320 0.009 0.000 0.296 131 A C -1.258 176.319 177.584 -0.012 0.000 1.073 131 A CA -0.589 51.441 52.037 -0.012 0.000 0.700 131 A CB 2.197 21.191 19.000 -0.010 0.000 1.296 131 A HN 0.709 nan 8.150 nan 0.000 0.405 132 T N -0.223 114.322 114.554 -0.015 0.000 2.853 132 T HA 0.691 5.047 4.350 0.009 0.000 0.311 132 T C -0.759 173.927 174.700 -0.023 0.000 1.307 132 T CA -0.088 62.002 62.100 -0.016 0.000 1.019 132 T CB 1.651 70.512 68.868 -0.011 0.000 1.264 132 T HN 0.786 nan 8.240 nan 0.000 0.497 133 T N 1.606 116.147 114.554 -0.022 0.000 2.940 133 T HA 0.490 4.846 4.350 0.009 0.000 0.288 133 T C 0.963 175.643 174.700 -0.034 0.000 1.033 133 T CA -0.519 61.566 62.100 -0.027 0.000 1.033 133 T CB 1.356 70.215 68.868 -0.015 0.000 1.079 133 T HN 0.761 nan 8.240 nan 0.000 0.496 134 T N -0.205 114.320 114.554 -0.048 0.000 3.223 134 T HA 0.162 4.518 4.350 0.009 0.000 0.259 134 T C 0.087 174.768 174.700 -0.033 0.000 1.015 134 T CA -0.549 61.520 62.100 -0.053 0.000 0.908 134 T CB -0.267 68.544 68.868 -0.095 0.000 1.054 134 T HN 0.664 nan 8.240 nan 0.000 0.567 135 E N 2.215 122.403 120.200 -0.020 0.000 2.228 135 E HA -0.241 4.114 4.350 0.009 0.000 0.213 135 E C 0.436 177.033 176.600 -0.004 0.000 1.282 135 E CA 0.595 56.990 56.400 -0.009 0.000 0.707 135 E CB -1.347 28.349 29.700 -0.007 0.000 1.150 135 E HN 0.595 nan 8.360 nan 0.000 0.362 136 K N -2.895 117.504 120.400 -0.002 0.000 3.606 136 K HA -0.221 4.105 4.320 0.009 0.000 0.289 136 K C 0.772 177.375 176.600 0.004 0.000 1.221 136 K CA 1.389 57.681 56.287 0.009 0.000 1.028 136 K CB -1.431 31.078 32.500 0.015 0.000 1.299 136 K HN 0.402 nan 8.250 nan 0.000 0.454 137 L N 1.327 122.544 121.223 -0.010 0.000 2.397 137 L HA 0.377 4.722 4.340 0.009 0.000 0.271 137 L C 1.343 178.192 176.870 -0.035 0.000 1.148 137 L CA 0.948 55.781 54.840 -0.012 0.000 0.825 137 L CB 0.772 42.822 42.059 -0.015 0.000 1.117 137 L HN 0.499 nan 8.230 nan 0.000 0.456 138 G N 2.176 110.970 108.800 -0.010 0.000 2.796 138 G HA2 -0.311 3.654 3.960 0.009 0.000 0.571 138 G HA3 -0.311 3.654 3.960 0.009 0.000 0.571 138 G C -0.002 174.911 174.900 0.022 0.000 1.370 138 G CA 0.101 45.190 45.100 -0.019 0.000 0.856 138 G HN 0.799 nan 8.290 nan 0.000 0.538 139 F N -0.465 119.511 119.950 0.043 0.000 2.216 139 F HA 0.023 4.554 4.527 0.006 0.000 0.300 139 F C 2.618 178.451 175.800 0.056 0.000 1.085 139 F CA 2.349 60.378 58.000 0.048 0.000 1.326 139 F CB -1.322 37.700 39.000 0.036 0.000 1.027 139 F HN 0.803 nan 8.300 nan 0.000 0.497 140 T N -2.004 112.225 114.554 -0.541 0.000 2.770 140 T HA 0.085 4.440 4.350 0.009 0.000 0.263 140 T C 2.305 176.960 174.700 -0.075 0.000 1.039 140 T CA 0.871 62.777 62.100 -0.324 0.000 1.142 140 T CB -1.452 67.119 68.868 -0.496 0.000 0.868 140 T HN 0.385 nan 8.240 nan 0.000 0.435 141 G N 1.485 110.230 108.800 -0.092 0.000 2.450 141 G HA2 -0.179 3.786 3.960 0.009 0.000 0.220 141 G HA3 -0.179 3.786 3.960 0.009 0.000 0.220 141 G C 1.768 176.696 174.900 0.046 0.000 1.130 141 G CA 0.149 45.240 45.100 -0.015 0.000 0.760 141 G HN 0.507 nan 8.290 nan 0.000 0.557 142 R N 0.087 120.635 120.500 0.080 0.000 2.320 142 R HA 0.210 4.555 4.340 0.009 0.000 0.211 142 R C 1.609 178.011 176.300 0.170 0.000 0.931 142 R CA 0.384 56.554 56.100 0.116 0.000 1.071 142 R CB 0.053 30.429 30.300 0.127 0.000 1.025 142 R HN 0.345 nan 8.270 nan 0.000 0.495 143 G N 1.813 110.740 108.800 0.211 0.000 2.198 143 G HA2 -0.305 3.660 3.960 0.009 0.000 0.260 143 G HA3 -0.305 3.660 3.960 0.009 0.000 0.260 143 G C 0.416 175.621 174.900 0.508 0.000 1.025 143 G CA 0.522 45.834 45.100 0.352 0.000 0.769 143 G HN 0.483 nan 8.290 nan 0.000 0.507 144 E N -0.689 119.758 120.200 0.412 0.000 2.385 144 E HA 0.385 4.741 4.350 0.009 0.000 0.194 144 E C 1.480 178.251 176.600 0.285 0.000 1.013 144 E CA 0.539 57.167 56.400 0.381 0.000 0.866 144 E CB 0.449 30.325 29.700 0.292 0.000 0.832 144 E HN 0.873 nan 8.360 nan 0.000 0.500 145 G N 0.349 109.253 108.800 0.175 0.000 2.430 145 G HA2 0.498 4.463 3.960 0.009 0.000 0.300 145 G HA3 0.498 4.463 3.960 0.009 0.000 0.300 145 G C -1.747 173.016 174.900 -0.228 0.000 1.330 145 G CA -0.901 44.043 45.100 -0.261 0.000 0.813 145 G HN -0.015 nan 8.290 nan 0.000 0.487 146 I N 0.558 120.979 120.570 -0.249 0.000 2.545 146 I HA 0.660 4.835 4.170 0.009 0.000 0.292 146 I C 0.292 176.377 176.117 -0.053 0.000 1.040 146 I CA -0.884 60.322 61.300 -0.156 0.000 1.068 146 I CB 2.101 39.971 38.000 -0.217 0.000 1.251 146 I HN 0.816 nan 8.210 nan 0.000 0.424 147 A N 4.610 127.387 122.820 -0.072 0.000 2.350 147 A HA 0.874 5.199 4.320 0.009 0.000 0.318 147 A C -1.307 176.165 177.584 -0.186 0.000 1.132 147 A CA -0.492 51.459 52.037 -0.143 0.000 0.811 147 A CB 1.944 20.919 19.000 -0.042 0.000 1.313 147 A HN 0.802 nan 8.150 nan 0.000 0.454 148 C N -0.116 118.997 119.300 -0.311 0.000 3.082 148 C HA 0.722 5.187 4.460 0.009 0.000 0.324 148 C C -1.256 173.630 174.990 -0.175 0.000 1.210 148 C CA -0.370 58.536 59.018 -0.186 0.000 1.366 148 C CB 1.097 28.742 27.740 -0.157 0.000 1.756 148 C HN 0.940 nan 8.230 nan 0.000 0.485 149 E N 1.633 121.815 120.200 -0.029 0.000 2.336 149 E HA 0.789 5.144 4.350 0.009 0.000 0.267 149 E C -0.893 175.685 176.600 -0.036 0.000 0.906 149 E CA -0.583 55.837 56.400 0.034 0.000 0.781 149 E CB 2.272 32.080 29.700 0.179 0.000 1.261 149 E HN 0.981 nan 8.360 nan 0.000 0.436 150 A N 0.749 123.506 122.820 -0.105 0.000 2.589 150 A HA 0.625 4.950 4.320 0.009 0.000 0.296 150 A C -1.205 176.341 177.584 -0.063 0.000 1.062 150 A CA -0.690 51.303 52.037 -0.073 0.000 0.686 150 A CB 1.360 20.312 19.000 -0.080 0.000 1.282 150 A HN 0.358 nan 8.150 nan 0.000 0.404 151 V N -1.808 118.106 119.914 0.001 0.000 2.876 151 V HA 1.036 5.162 4.120 0.009 0.000 0.312 151 V C -0.125 175.977 176.094 0.014 0.000 1.085 151 V CA -0.259 62.065 62.300 0.040 0.000 0.945 151 V CB 1.161 33.032 31.823 0.079 0.000 1.017 151 V HN 2.423 nan 8.190 nan 0.000 0.428 152 A N 3.524 126.357 122.820 0.021 0.000 2.539 152 A HA 0.938 5.263 4.320 0.009 0.000 0.296 152 A C -1.411 176.189 177.584 0.027 0.000 1.073 152 A CA -0.714 51.330 52.037 0.011 0.000 0.700 152 A CB 2.074 21.074 19.000 -0.000 0.000 1.296 152 A HN 1.736 nan 8.150 nan 0.000 0.405 153 L N 2.100 123.343 121.223 0.034 0.000 2.404 153 L HA 0.685 5.030 4.340 0.009 0.000 0.272 153 L C -1.692 175.225 176.870 0.078 0.000 0.980 153 L CA -0.580 54.290 54.840 0.049 0.000 0.836 153 L CB 1.125 43.212 42.059 0.047 0.000 1.238 153 L HN 0.732 nan 8.230 nan 0.000 0.408 154 L N 5.105 126.383 121.223 0.091 0.000 2.352 154 L HA 0.599 4.944 4.340 0.009 0.000 0.269 154 L C -0.276 176.706 176.870 0.186 0.000 1.034 154 L CA -0.639 54.297 54.840 0.160 0.000 0.806 154 L CB 2.057 44.179 42.059 0.105 0.000 1.244 154 L HN 0.593 nan 8.230 nan 0.000 0.447 155 I N 0.000 120.705 120.570 0.226 0.000 2.984 155 I HA 0.000 4.176 4.170 0.009 0.000 0.288 155 I CA 0.000 61.406 61.300 0.177 0.000 1.566 155 I CB 0.000 38.078 38.000 0.129 0.000 1.214 155 I HN 0.000 nan 8.210 nan 0.000 0.494