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 2wny_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRDMIHNISY CLMVYGTEDE EKVIEALRNV IPGATPERES AEGYHGNPIT DATA SEQUENCE VLRGRLDRRR ALREFMEKFT EVFRGRMDEL EDRFDENGNL FLRLDKQKAL DATA SEQUENCE EGVWEPVRHG DAIHLKIKVE AYPAKREVAV ENIRKIL 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 R N 0.251 120.757 120.500 0.009 0.000 2.673 2 R HA 0.412 4.766 4.340 0.025 0.000 0.281 2 R C -0.542 175.753 176.300 -0.008 0.000 0.991 2 R CA -0.929 55.172 56.100 0.002 0.000 0.896 2 R CB 2.111 32.414 30.300 0.005 0.000 1.201 2 R HN 0.667 nan 8.270 nan 0.000 0.457 3 D N 2.165 122.548 120.400 -0.028 0.000 2.178 3 D HA -0.058 4.596 4.640 0.025 0.000 0.202 3 D C 1.155 177.402 176.300 -0.088 0.000 0.974 3 D CA 1.286 55.253 54.000 -0.056 0.000 0.841 3 D CB 0.296 41.048 40.800 -0.080 0.000 0.953 3 D HN 0.528 nan 8.370 nan 0.000 0.478 4 M N -1.451 118.091 119.600 -0.097 0.000 2.804 4 M HA -0.319 4.176 4.480 0.025 0.000 0.147 4 M C 0.236 176.448 176.300 -0.147 0.000 0.698 4 M CA 1.584 56.837 55.300 -0.077 0.000 0.560 4 M CB -1.371 31.218 32.600 -0.018 0.000 2.062 4 M HN 0.163 nan 8.290 nan 0.000 0.258 5 I N -3.091 117.375 120.570 -0.173 0.000 2.769 5 I HA 0.473 4.658 4.170 0.025 0.000 0.298 5 I C 0.730 176.715 176.117 -0.220 0.000 1.128 5 I CA -1.160 60.015 61.300 -0.209 0.000 1.031 5 I CB 1.625 39.541 38.000 -0.141 0.000 1.235 5 I HN 0.144 nan 8.210 nan 0.000 0.423 6 H N 3.246 122.292 119.070 -0.039 0.000 2.399 6 H HA 0.181 4.751 4.556 0.024 0.000 0.300 6 H C -0.096 175.201 175.328 -0.051 0.000 1.048 6 H CA 1.273 57.301 56.048 -0.033 0.000 1.370 6 H CB 0.273 30.019 29.762 -0.026 0.000 1.428 6 H HN 0.848 nan 8.280 nan 0.000 0.534 7 N N -0.725 117.998 118.700 0.038 0.000 3.046 7 N HA 0.290 5.045 4.740 0.025 0.000 0.243 7 N C -1.691 173.748 175.510 -0.118 0.000 1.452 7 N CA -0.663 52.366 53.050 -0.034 0.000 0.882 7 N CB 1.292 39.769 38.487 -0.017 0.000 1.425 7 N HN -0.095 nan 8.380 nan 0.000 0.517 8 I N 0.418 120.902 120.570 -0.144 0.000 2.499 8 I HA 0.398 4.583 4.170 0.025 0.000 0.288 8 I C -0.616 175.435 176.117 -0.109 0.000 1.048 8 I CA -0.822 60.358 61.300 -0.200 0.000 1.062 8 I CB 2.027 39.820 38.000 -0.345 0.000 1.238 8 I HN 0.476 nan 8.210 nan 0.000 0.426 9 S N 5.170 120.793 115.700 -0.129 0.000 2.554 9 S HA 0.625 5.110 4.470 0.025 0.000 0.278 9 S C -0.973 173.595 174.600 -0.055 0.000 1.242 9 S CA -0.420 57.699 58.200 -0.136 0.000 1.051 9 S CB 0.920 64.039 63.200 -0.136 0.000 0.986 9 S HN 0.497 nan 8.310 nan 0.000 0.502 10 Y N -0.942 119.315 120.300 -0.073 0.000 2.553 10 Y HA 0.815 5.380 4.550 0.023 0.000 0.347 10 Y C -0.682 175.211 175.900 -0.012 0.000 1.019 10 Y CA -1.435 56.640 58.100 -0.042 0.000 1.032 10 Y CB 0.625 39.050 38.460 -0.058 0.000 1.284 10 Y HN 0.652 nan 8.280 nan 0.000 0.466 11 C N 5.816 125.235 119.300 0.198 0.000 2.686 11 C HA 0.897 5.372 4.460 0.025 0.000 0.318 11 C C -1.164 173.944 174.990 0.197 0.000 1.160 11 C CA -0.706 58.377 59.018 0.109 0.000 1.396 11 C CB 0.339 28.070 27.740 -0.016 0.000 1.924 11 C HN 1.152 nan 8.230 nan 0.000 0.471 12 L N 3.994 125.310 121.223 0.154 0.000 2.568 12 L HA 0.822 5.176 4.340 0.025 0.000 0.257 12 L C -1.201 175.715 176.870 0.076 0.000 1.024 12 L CA -0.946 53.984 54.840 0.150 0.000 0.854 12 L CB 1.937 44.084 42.059 0.147 0.000 1.460 12 L HN 0.611 nan 8.230 nan 0.000 0.409 13 M N 1.545 121.189 119.600 0.074 0.000 2.528 13 M HA 0.700 5.195 4.480 0.025 0.000 0.321 13 M C -1.141 175.147 176.300 -0.019 0.000 1.153 13 M CA -0.992 54.290 55.300 -0.031 0.000 0.951 13 M CB 2.409 34.952 32.600 -0.094 0.000 1.705 13 M HN 0.388 nan 8.290 nan 0.000 0.451 14 V N 2.476 122.319 119.914 -0.118 0.000 2.376 14 V HA 0.388 4.523 4.120 0.025 0.000 0.287 14 V C -0.868 175.137 176.094 -0.149 0.000 1.015 14 V CA -0.624 61.650 62.300 -0.043 0.000 0.834 14 V CB 0.737 32.550 31.823 -0.015 0.000 1.001 14 V HN 0.672 nan 8.190 nan 0.000 0.428 15 Y N 2.091 122.408 120.300 0.027 0.000 2.295 15 Y HA 0.434 4.997 4.550 0.023 0.000 0.331 15 Y C 1.778 177.694 175.900 0.027 0.000 1.311 15 Y CA 0.840 58.959 58.100 0.030 0.000 1.430 15 Y CB 0.781 39.260 38.460 0.030 0.000 1.339 15 Y HN 0.631 nan 8.280 nan 0.000 0.552 16 G N -0.655 108.259 108.800 0.190 0.000 2.442 16 G HA2 -0.267 3.708 3.960 0.025 0.000 0.219 16 G HA3 -0.267 3.708 3.960 0.025 0.000 0.219 16 G C 1.434 176.390 174.900 0.093 0.000 1.141 16 G CA 1.448 46.612 45.100 0.107 0.000 0.763 16 G HN 0.711 nan 8.290 nan 0.000 0.554 17 T N -1.228 113.390 114.554 0.107 0.000 3.113 17 T HA 0.203 4.568 4.350 0.025 0.000 0.256 17 T C 0.750 175.491 174.700 0.068 0.000 1.131 17 T CA 0.118 62.261 62.100 0.072 0.000 1.074 17 T CB 0.071 68.973 68.868 0.056 0.000 0.944 17 T HN 0.390 nan 8.240 nan 0.000 0.516 18 E N 1.870 122.124 120.200 0.090 0.000 2.343 18 E HA 0.193 4.558 4.350 0.025 0.000 0.269 18 E C -0.718 175.914 176.600 0.053 0.000 1.047 18 E CA -0.619 55.827 56.400 0.076 0.000 0.874 18 E CB 0.617 30.380 29.700 0.106 0.000 1.033 18 E HN 0.215 nan 8.360 nan 0.000 0.409 19 D N 2.438 122.864 120.400 0.043 0.000 2.339 19 D HA -0.036 4.619 4.640 0.025 0.000 0.241 19 D C 0.670 176.989 176.300 0.033 0.000 1.183 19 D CA 0.179 54.199 54.000 0.033 0.000 0.859 19 D CB 0.916 41.732 40.800 0.027 0.000 1.067 19 D HN 0.539 nan 8.370 nan 0.000 0.484 20 E N 3.068 123.286 120.200 0.029 0.000 2.130 20 E HA -0.228 4.137 4.350 0.025 0.000 0.196 20 E C 1.028 177.643 176.600 0.025 0.000 0.998 20 E CA 1.182 57.599 56.400 0.027 0.000 0.806 20 E CB 0.343 30.056 29.700 0.021 0.000 0.738 20 E HN 0.598 nan 8.360 nan 0.000 0.459 21 E N 0.132 120.346 120.200 0.023 0.000 2.077 21 E HA -0.185 4.180 4.350 0.025 0.000 0.193 21 E C 2.102 178.714 176.600 0.021 0.000 0.989 21 E CA 1.079 57.491 56.400 0.020 0.000 0.800 21 E CB 0.071 29.782 29.700 0.018 0.000 0.746 21 E HN 0.206 nan 8.360 nan 0.000 0.452 22 K N 0.332 120.745 120.400 0.023 0.000 2.097 22 K HA -0.085 4.250 4.320 0.025 0.000 0.205 22 K C 2.182 178.797 176.600 0.025 0.000 1.050 22 K CA 0.861 57.161 56.287 0.023 0.000 0.938 22 K CB -0.000 32.514 32.500 0.023 0.000 0.718 22 K HN 0.002 nan 8.250 nan 0.000 0.442 23 V N 1.858 121.791 119.914 0.030 0.000 2.343 23 V HA -0.247 3.888 4.120 0.025 0.000 0.247 23 V C 2.184 178.292 176.094 0.024 0.000 1.051 23 V CA 1.638 63.959 62.300 0.034 0.000 1.036 23 V CB -0.366 31.484 31.823 0.045 0.000 0.654 23 V HN 0.258 nan 8.190 nan 0.000 0.451 24 I N -0.227 120.356 120.570 0.022 0.000 2.315 24 I HA -0.220 3.965 4.170 0.025 0.000 0.248 24 I C 2.606 178.726 176.117 0.005 0.000 1.117 24 I CA 1.605 62.912 61.300 0.012 0.000 1.404 24 I CB -0.312 37.699 38.000 0.019 0.000 1.071 24 I HN 0.401 nan 8.210 nan 0.000 0.419 25 E N 1.336 121.544 120.200 0.013 0.000 2.070 25 E HA -0.300 4.065 4.350 0.025 0.000 0.197 25 E C 2.259 178.869 176.600 0.017 0.000 1.004 25 E CA 1.570 57.979 56.400 0.015 0.000 0.805 25 E CB -0.037 29.674 29.700 0.018 0.000 0.744 25 E HN 0.502 nan 8.360 nan 0.000 0.451 26 A N 1.198 124.027 122.820 0.015 0.000 1.883 26 A HA -0.197 4.137 4.320 0.025 0.000 0.217 26 A C 2.189 179.770 177.584 -0.006 0.000 1.186 26 A CA 1.542 53.588 52.037 0.014 0.000 0.624 26 A CB -0.827 18.181 19.000 0.013 0.000 0.822 26 A HN 0.410 nan 8.150 nan 0.000 0.444 27 L N -0.056 121.150 121.223 -0.029 0.000 2.043 27 L HA -0.161 4.193 4.340 0.025 0.000 0.212 27 L C 2.242 179.065 176.870 -0.078 0.000 1.075 27 L CA 2.122 56.910 54.840 -0.087 0.000 0.752 27 L CB -0.505 41.481 42.059 -0.123 0.000 0.891 27 L HN 0.358 nan 8.230 nan 0.000 0.432 28 R N -0.420 120.059 120.500 -0.034 0.000 2.316 28 R HA -0.008 4.347 4.340 0.025 0.000 0.202 28 R C 1.200 177.536 176.300 0.059 0.000 1.029 28 R CA 0.539 56.639 56.100 0.001 0.000 1.018 28 R CB -0.378 29.925 30.300 0.005 0.000 0.888 28 R HN 0.470 nan 8.270 nan 0.000 0.471 29 N N -0.357 118.390 118.700 0.079 0.000 2.412 29 N HA -0.020 4.735 4.740 0.025 0.000 0.184 29 N C 1.125 176.835 175.510 0.332 0.000 1.101 29 N CA 0.549 53.698 53.050 0.166 0.000 0.881 29 N CB 0.720 39.295 38.487 0.146 0.000 0.969 29 N HN 0.036 nan 8.380 nan 0.000 0.459 30 V N -0.225 119.805 119.914 0.193 0.000 2.911 30 V HA 0.285 4.420 4.120 0.025 0.000 0.237 30 V C 0.624 176.904 176.094 0.309 0.000 1.156 30 V CA 0.541 62.953 62.300 0.187 0.000 1.180 30 V CB 0.902 32.582 31.823 -0.239 0.000 0.932 30 V HN -0.000 nan 8.190 nan 0.000 0.483 31 I N 1.989 122.621 120.570 0.103 0.000 2.537 31 I HA 0.351 4.536 4.170 0.025 0.000 0.276 31 I C -2.801 173.340 176.117 0.039 0.000 1.063 31 I CA -1.777 59.579 61.300 0.092 0.000 1.144 31 I CB 1.833 39.770 38.000 -0.104 0.000 1.252 31 I HN 0.109 nan 8.210 nan 0.000 0.480 32 P HA 0.086 nan 4.420 nan 0.000 0.266 32 P C 0.999 178.320 177.300 0.034 0.000 1.195 32 P CA 0.736 63.870 63.100 0.056 0.000 0.768 32 P CB 0.721 32.463 31.700 0.070 0.000 0.838 33 G N 1.615 110.427 108.800 0.020 0.000 2.179 33 G HA2 -0.235 3.740 3.960 0.025 0.000 0.260 33 G HA3 -0.235 3.740 3.960 0.025 0.000 0.260 33 G C 0.476 175.385 174.900 0.015 0.000 0.977 33 G CA 0.014 45.127 45.100 0.021 0.000 0.641 33 G HN 0.851 nan 8.290 nan 0.000 0.533 34 A N 0.622 123.428 122.820 -0.022 0.000 2.511 34 A HA 0.581 4.916 4.320 0.025 0.000 0.242 34 A C 0.970 178.575 177.584 0.036 0.000 1.069 34 A CA 1.532 53.550 52.037 -0.031 0.000 0.763 34 A CB 0.126 18.950 19.000 -0.294 0.000 1.001 34 A HN 1.797 nan 8.150 nan 0.000 0.498 35 T N 1.979 116.600 114.554 0.112 0.000 3.064 35 T HA 0.593 4.958 4.350 0.025 0.000 0.367 35 T C -2.485 172.307 174.700 0.153 0.000 1.202 35 T CA -1.427 60.733 62.100 0.101 0.000 1.133 35 T CB 0.821 69.728 68.868 0.064 0.000 1.074 35 T HN 0.523 nan 8.240 nan 0.000 0.519 36 P HA 0.402 nan 4.420 nan 0.000 0.274 36 P C -0.162 177.181 177.300 0.071 0.000 1.231 36 P CA -0.406 62.812 63.100 0.196 0.000 0.790 36 P CB 1.061 32.923 31.700 0.271 0.000 0.951 37 E N 1.038 121.244 120.200 0.011 0.000 2.373 37 E HA 0.228 4.593 4.350 0.025 0.000 0.263 37 E C -0.037 176.559 176.600 -0.007 0.000 1.073 37 E CA -0.270 56.125 56.400 -0.009 0.000 0.894 37 E CB 0.640 30.317 29.700 -0.039 0.000 1.008 37 E HN 0.259 nan 8.360 nan 0.000 0.420 38 R N 2.108 122.604 120.500 -0.007 0.000 2.494 38 R HA 0.292 4.647 4.340 0.025 0.000 0.305 38 R C -0.694 175.594 176.300 -0.020 0.000 0.959 38 R CA -0.605 55.490 56.100 -0.009 0.000 0.864 38 R CB 1.522 31.821 30.300 -0.002 0.000 1.159 38 R HN 0.569 nan 8.270 nan 0.000 0.446 39 E N 1.384 121.567 120.200 -0.028 0.000 2.292 39 E HA 0.281 4.646 4.350 0.025 0.000 0.272 39 E C -1.137 175.440 176.600 -0.038 0.000 0.881 39 E CA -0.887 55.493 56.400 -0.032 0.000 0.754 39 E CB 1.780 31.458 29.700 -0.037 0.000 1.201 39 E HN 0.550 nan 8.360 nan 0.000 0.425 40 S N 2.045 117.724 115.700 -0.034 0.000 2.576 40 S HA 0.744 5.229 4.470 0.025 0.000 0.276 40 S C 0.068 174.643 174.600 -0.042 0.000 1.339 40 S CA 0.030 58.207 58.200 -0.038 0.000 1.039 40 S CB 1.307 64.491 63.200 -0.027 0.000 0.902 40 S HN 0.874 nan 8.310 nan 0.000 0.516 41 A N 1.818 124.606 122.820 -0.053 0.000 2.524 41 A HA 0.742 5.077 4.320 0.025 0.000 0.303 41 A C -1.481 176.073 177.584 -0.049 0.000 1.195 41 A CA -1.026 50.982 52.037 -0.048 0.000 0.651 41 A CB 0.744 19.710 19.000 -0.056 0.000 1.323 41 A HN 0.813 nan 8.150 nan 0.000 0.479 42 E N -0.557 119.624 120.200 -0.031 0.000 2.222 42 E HA 0.530 4.895 4.350 0.025 0.000 0.267 42 E C 0.177 176.781 176.600 0.008 0.000 0.884 42 E CA -0.399 55.996 56.400 -0.008 0.000 0.764 42 E CB 2.126 31.835 29.700 0.014 0.000 1.169 42 E HN 0.861 nan 8.360 nan 0.000 0.413 43 G N 1.133 109.959 108.800 0.043 0.000 2.940 43 G HA2 0.080 4.054 3.960 0.025 0.000 0.164 43 G HA3 0.080 4.054 3.960 0.025 0.000 0.164 43 G C -0.921 174.160 174.900 0.300 0.000 1.326 43 G CA -0.481 44.711 45.100 0.152 0.000 1.020 43 G HN 0.515 nan 8.290 nan 0.000 0.586 44 Y N 0.737 121.216 120.300 0.299 0.000 2.881 44 Y HA -0.015 4.547 4.550 0.020 0.000 0.335 44 Y C 1.391 177.403 175.900 0.186 0.000 1.263 44 Y CA 1.811 59.995 58.100 0.139 0.000 1.572 44 Y CB -0.587 37.849 38.460 -0.040 0.000 1.237 44 Y HN 0.794 nan 8.280 nan 0.000 0.568 45 H N 2.599 121.492 119.070 -0.295 0.000 2.958 45 H HA -0.229 4.341 4.556 0.023 0.000 0.274 45 H C 1.329 176.628 175.328 -0.048 0.000 1.184 45 H CA 0.338 56.246 56.048 -0.233 0.000 1.143 45 H CB -1.301 28.311 29.762 -0.251 0.000 1.297 45 H HN 1.181 nan 8.280 nan 0.000 0.356 46 G N 0.044 108.912 108.800 0.114 0.000 2.155 46 G HA2 -0.344 3.631 3.960 0.025 0.000 0.257 46 G HA3 -0.344 3.631 3.960 0.025 0.000 0.257 46 G C -0.027 174.937 174.900 0.106 0.000 0.983 46 G CA 0.427 45.575 45.100 0.081 0.000 0.676 46 G HN 0.640 nan 8.290 nan 0.000 0.528 47 N N 2.087 120.898 118.700 0.186 0.000 2.492 47 N HA 0.437 5.191 4.740 0.025 0.000 0.262 47 N C -2.198 173.380 175.510 0.113 0.000 1.202 47 N CA -0.766 52.405 53.050 0.201 0.000 0.926 47 N CB 1.028 39.728 38.487 0.356 0.000 1.078 47 N HN 0.149 nan 8.380 nan 0.000 0.454 48 P HA 0.117 nan 4.420 nan 0.000 0.276 48 P C -0.685 176.565 177.300 -0.082 0.000 1.230 48 P CA 0.067 63.163 63.100 -0.006 0.000 0.776 48 P CB 0.476 32.180 31.700 0.008 0.000 0.888 49 I N -1.500 118.979 120.570 -0.153 0.000 2.934 49 I HA 0.574 4.759 4.170 0.025 0.000 0.306 49 I C -0.687 175.338 176.117 -0.153 0.000 1.110 49 I CA -0.964 60.176 61.300 -0.266 0.000 1.019 49 I CB 2.331 40.038 38.000 -0.489 0.000 1.227 49 I HN -0.007 nan 8.210 nan 0.000 0.434 50 T N 3.182 117.655 114.554 -0.136 0.000 2.767 50 T HA 0.430 4.794 4.350 0.025 0.000 0.288 50 T C -0.130 174.515 174.700 -0.092 0.000 0.963 50 T CA -0.338 61.712 62.100 -0.083 0.000 1.019 50 T CB 1.446 70.286 68.868 -0.047 0.000 0.923 50 T HN 0.376 nan 8.240 nan 0.000 0.468 51 V N 5.484 125.355 119.914 -0.071 0.000 2.432 51 V HA 0.333 4.468 4.120 0.025 0.000 0.275 51 V C 0.040 176.120 176.094 -0.023 0.000 1.043 51 V CA -0.627 61.641 62.300 -0.055 0.000 0.925 51 V CB 0.911 32.697 31.823 -0.062 0.000 0.985 51 V HN 0.699 nan 8.190 nan 0.000 0.466 52 L N 6.987 128.218 121.223 0.012 0.000 2.265 52 L HA 0.602 4.956 4.340 0.025 0.000 0.289 52 L C 0.261 177.166 176.870 0.058 0.000 1.033 52 L CA -0.185 54.689 54.840 0.057 0.000 0.814 52 L CB 0.793 42.917 42.059 0.108 0.000 1.203 52 L HN 0.548 nan 8.230 nan 0.000 0.423 53 R N 1.759 122.229 120.500 -0.050 0.000 2.807 53 R HA 0.876 5.231 4.340 0.025 0.000 0.276 53 R C -0.456 175.532 176.300 -0.521 0.000 0.979 53 R CA -0.859 55.081 56.100 -0.267 0.000 0.928 53 R CB 2.554 32.738 30.300 -0.194 0.000 1.191 53 R HN 0.743 nan 8.270 nan 0.000 0.471 54 G N 0.776 108.920 108.800 -1.092 0.000 2.673 54 G HA2 0.398 4.373 3.960 0.025 0.000 0.292 54 G HA3 0.398 4.373 3.960 0.025 0.000 0.292 54 G C -1.808 172.687 174.900 -0.675 0.000 1.450 54 G CA -0.666 43.908 45.100 -0.877 0.000 0.837 54 G HN 0.391 nan 8.290 nan 0.000 0.505 55 R N 0.603 120.930 120.500 -0.289 0.000 2.451 55 R HA 0.563 4.918 4.340 0.025 0.000 0.307 55 R C -1.558 174.712 176.300 -0.049 0.000 0.965 55 R CA -0.741 55.267 56.100 -0.155 0.000 0.865 55 R CB 1.514 31.742 30.300 -0.121 0.000 1.174 55 R HN 0.468 nan 8.270 nan 0.000 0.455 56 L N 5.162 126.386 121.223 0.002 0.000 2.296 56 L HA 0.427 4.782 4.340 0.025 0.000 0.286 56 L C -0.295 176.572 176.870 -0.004 0.000 1.023 56 L CA 0.081 54.942 54.840 0.035 0.000 0.812 56 L CB 1.464 43.573 42.059 0.083 0.000 1.223 56 L HN 0.758 nan 8.230 nan 0.000 0.421 57 D N 2.771 123.173 120.400 0.004 0.000 2.539 57 D HA 0.058 4.713 4.640 0.025 0.000 0.232 57 D C 0.047 176.357 176.300 0.016 0.000 1.256 57 D CA -0.307 53.696 54.000 0.005 0.000 0.810 57 D CB 0.144 40.947 40.800 0.005 0.000 1.090 57 D HN 0.432 nan 8.370 nan 0.000 0.519 58 R N 1.484 121.996 120.500 0.021 0.000 2.484 58 R HA 0.140 4.495 4.340 0.025 0.000 0.293 58 R C 1.601 177.919 176.300 0.030 0.000 1.023 58 R CA -0.089 56.027 56.100 0.026 0.000 1.037 58 R CB 1.284 31.602 30.300 0.031 0.000 0.951 58 R HN 0.114 nan 8.270 nan 0.000 0.418 59 R N 3.661 124.178 120.500 0.029 0.000 2.096 59 R HA -0.239 4.116 4.340 0.025 0.000 0.240 59 R C 1.480 177.805 176.300 0.041 0.000 1.139 59 R CA 1.834 57.953 56.100 0.033 0.000 0.952 59 R CB 0.055 30.372 30.300 0.028 0.000 0.854 59 R HN 0.551 nan 8.270 nan 0.000 0.436 60 R N -0.181 120.343 120.500 0.040 0.000 2.081 60 R HA -0.106 4.249 4.340 0.025 0.000 0.235 60 R C 2.379 178.717 176.300 0.064 0.000 1.131 60 R CA 1.439 57.566 56.100 0.046 0.000 0.960 60 R CB -0.409 29.914 30.300 0.038 0.000 0.856 60 R HN 0.333 nan 8.270 nan 0.000 0.436 61 A N 1.284 124.143 122.820 0.065 0.000 1.930 61 A HA -0.077 4.258 4.320 0.025 0.000 0.217 61 A C 2.228 179.887 177.584 0.125 0.000 1.175 61 A CA 0.960 53.050 52.037 0.089 0.000 0.627 61 A CB -0.434 18.607 19.000 0.068 0.000 0.815 61 A HN 0.153 nan 8.150 nan 0.000 0.443 62 L N -1.146 120.129 121.223 0.087 0.000 2.093 62 L HA -0.164 4.191 4.340 0.025 0.000 0.208 62 L C 2.876 179.842 176.870 0.160 0.000 1.085 62 L CA 1.314 56.211 54.840 0.095 0.000 0.755 62 L CB -0.423 41.657 42.059 0.034 0.000 0.904 62 L HN 0.359 nan 8.230 nan 0.000 0.435 63 R N -0.198 120.371 120.500 0.115 0.000 2.073 63 R HA -0.165 4.189 4.340 0.025 0.000 0.229 63 R C 2.190 178.564 176.300 0.123 0.000 1.120 63 R CA 1.233 57.396 56.100 0.105 0.000 0.967 63 R CB -0.199 30.140 30.300 0.065 0.000 0.862 63 R HN 0.355 nan 8.270 nan 0.000 0.436 64 E N 0.463 120.739 120.200 0.126 0.000 2.110 64 E HA -0.227 4.138 4.350 0.025 0.000 0.193 64 E C 1.655 178.354 176.600 0.167 0.000 0.988 64 E CA 1.115 57.584 56.400 0.116 0.000 0.804 64 E CB -0.115 29.649 29.700 0.108 0.000 0.745 64 E HN 0.256 nan 8.360 nan 0.000 0.458 65 F N 0.608 120.626 119.950 0.113 0.000 2.102 65 F HA -0.222 4.318 4.527 0.023 0.000 0.298 65 F C 2.093 178.030 175.800 0.230 0.000 1.105 65 F CA 1.413 59.537 58.000 0.206 0.000 1.239 65 F CB -0.082 39.023 39.000 0.175 0.000 0.991 65 F HN 0.079 nan 8.300 nan 0.000 0.474 66 M N 0.420 120.198 119.600 0.297 0.000 2.159 66 M HA -0.183 4.312 4.480 0.025 0.000 0.263 66 M C 2.089 178.454 176.300 0.108 0.000 1.063 66 M CA 1.424 56.842 55.300 0.198 0.000 1.110 66 M CB -1.315 31.390 32.600 0.174 0.000 1.374 66 M HN 0.307 nan 8.290 nan 0.000 0.411 67 E N -0.042 120.188 120.200 0.049 0.000 2.038 67 E HA -0.256 4.109 4.350 0.025 0.000 0.195 67 E C 2.047 178.577 176.600 -0.117 0.000 1.000 67 E CA 1.500 57.891 56.400 -0.015 0.000 0.803 67 E CB -0.091 29.597 29.700 -0.019 0.000 0.750 67 E HN 0.278 nan 8.360 nan 0.000 0.448 68 K N 0.750 121.019 120.400 -0.217 0.000 2.062 68 K HA -0.136 4.199 4.320 0.025 0.000 0.205 68 K C 1.835 178.054 176.600 -0.636 0.000 1.051 68 K CA 0.926 56.917 56.287 -0.493 0.000 0.941 68 K CB -0.552 31.571 32.500 -0.629 0.000 0.719 68 K HN 0.067 nan 8.250 nan 0.000 0.440 69 F N 1.268 120.858 119.950 -0.600 0.000 2.095 69 F HA -0.246 4.295 4.527 0.022 0.000 0.298 69 F C 1.729 177.487 175.800 -0.071 0.000 1.104 69 F CA 2.292 60.146 58.000 -0.245 0.000 1.232 69 F CB -0.651 38.247 39.000 -0.169 0.000 0.987 69 F HN 0.051 nan 8.300 nan 0.000 0.475 70 T N 0.201 114.812 114.554 0.095 0.000 2.746 70 T HA -0.208 4.157 4.350 0.025 0.000 0.267 70 T C 1.644 176.262 174.700 -0.137 0.000 1.039 70 T CA 1.858 63.977 62.100 0.031 0.000 1.142 70 T CB -0.380 68.540 68.868 0.087 0.000 0.866 70 T HN 0.427 nan 8.240 nan 0.000 0.444 71 E N 0.512 120.579 120.200 -0.222 0.000 2.051 71 E HA -0.083 4.282 4.350 0.025 0.000 0.192 71 E C 2.393 178.778 176.600 -0.360 0.000 0.991 71 E CA 0.937 57.181 56.400 -0.261 0.000 0.799 71 E CB -0.311 29.217 29.700 -0.288 0.000 0.748 71 E HN 0.230 nan 8.360 nan 0.000 0.449 72 V N 0.411 119.987 119.914 -0.565 0.000 2.295 72 V HA -0.216 3.919 4.120 0.025 0.000 0.246 72 V C 1.531 177.174 176.094 -0.752 0.000 1.049 72 V CA 1.654 63.480 62.300 -0.790 0.000 1.024 72 V CB -0.323 30.794 31.823 -1.177 0.000 0.648 72 V HN 0.204 nan 8.190 nan 0.000 0.447 73 F N -0.662 119.073 119.950 -0.360 0.000 2.695 73 F HA 0.375 4.919 4.527 0.028 0.000 0.303 73 F C 1.126 176.807 175.800 -0.198 0.000 1.091 73 F CA -1.028 56.775 58.000 -0.327 0.000 1.300 73 F CB -0.302 38.340 39.000 -0.597 0.000 1.071 73 F HN -0.046 nan 8.300 nan 0.000 0.578 74 R N 1.204 121.679 120.500 -0.042 0.000 2.485 74 R HA 0.238 4.592 4.340 0.025 0.000 0.304 74 R C 1.305 177.607 176.300 0.003 0.000 0.934 74 R CA 0.929 57.021 56.100 -0.014 0.000 1.102 74 R CB -0.505 29.766 30.300 -0.048 0.000 0.906 74 R HN 0.478 nan 8.270 nan 0.000 0.407 75 G N 4.059 112.874 108.800 0.026 0.000 2.168 75 G HA2 -0.355 3.620 3.960 0.025 0.000 0.257 75 G HA3 -0.355 3.620 3.960 0.025 0.000 0.257 75 G C 0.379 175.305 174.900 0.043 0.000 0.997 75 G CA 0.717 45.833 45.100 0.027 0.000 0.708 75 G HN 0.670 nan 8.290 nan 0.000 0.520 76 R N -1.201 119.344 120.500 0.075 0.000 2.700 76 R HA 0.395 4.750 4.340 0.025 0.000 0.399 76 R C 1.846 178.200 176.300 0.090 0.000 1.115 76 R CA -0.118 56.045 56.100 0.104 0.000 1.058 76 R CB 0.063 30.479 30.300 0.194 0.000 1.389 76 R HN 0.326 nan 8.270 nan 0.000 0.582 77 M N 1.940 121.583 119.600 0.073 0.000 2.175 77 M HA -0.144 4.350 4.480 0.025 0.000 0.264 77 M C 1.515 177.858 176.300 0.072 0.000 1.063 77 M CA 1.869 57.216 55.300 0.078 0.000 1.119 77 M CB -0.011 32.637 32.600 0.081 0.000 1.377 77 M HN 0.150 nan 8.290 nan 0.000 0.415 78 D N -0.605 119.828 120.400 0.056 0.000 2.311 78 D HA -0.222 4.433 4.640 0.025 0.000 0.212 78 D C 1.215 177.543 176.300 0.047 0.000 0.972 78 D CA 1.351 55.381 54.000 0.049 0.000 0.887 78 D CB -0.769 40.054 40.800 0.038 0.000 0.915 78 D HN 0.600 nan 8.370 nan 0.000 0.497 79 E N -0.496 119.729 120.200 0.041 0.000 2.435 79 E HA 0.119 4.484 4.350 0.025 0.000 0.195 79 E C 1.780 178.370 176.600 -0.016 0.000 1.029 79 E CA 0.106 56.520 56.400 0.022 0.000 0.865 79 E CB 0.320 30.047 29.700 0.046 0.000 0.833 79 E HN 0.390 nan 8.360 nan 0.000 0.510 80 L N -0.396 120.831 121.223 0.007 0.000 2.717 80 L HA 0.111 4.466 4.340 0.025 0.000 0.239 80 L C 1.822 178.827 176.870 0.225 0.000 1.086 80 L CA 0.071 54.919 54.840 0.014 0.000 0.897 80 L CB 0.150 42.186 42.059 -0.037 0.000 1.214 80 L HN -0.017 nan 8.230 nan 0.000 0.508 81 E N 1.468 121.813 120.200 0.242 0.000 2.171 81 E HA -0.273 4.092 4.350 0.025 0.000 0.197 81 E C 0.928 177.705 176.600 0.296 0.000 0.997 81 E CA 1.936 58.498 56.400 0.270 0.000 0.810 81 E CB -0.075 29.690 29.700 0.108 0.000 0.738 81 E HN 0.676 nan 8.360 nan 0.000 0.467 82 D N -0.927 119.588 120.400 0.192 0.000 2.339 82 D HA -0.011 4.644 4.640 0.025 0.000 0.217 82 D C 1.195 177.583 176.300 0.147 0.000 1.050 82 D CA 0.064 54.152 54.000 0.145 0.000 0.856 82 D CB 0.051 40.896 40.800 0.075 0.000 0.922 82 D HN -0.019 nan 8.370 nan 0.000 0.518 83 R N -0.464 120.127 120.500 0.151 0.000 2.317 83 R HA 0.215 4.570 4.340 0.025 0.000 0.208 83 R C -0.342 175.998 176.300 0.066 0.000 0.914 83 R CA -0.212 55.922 56.100 0.056 0.000 1.060 83 R CB 0.005 30.276 30.300 -0.048 0.000 1.015 83 R HN 0.156 nan 8.270 nan 0.000 0.498 84 F N 1.768 121.788 119.950 0.118 0.000 2.384 84 F HA 0.056 4.594 4.527 0.018 0.000 0.338 84 F C 1.099 176.994 175.800 0.158 0.000 1.103 84 F CA -1.027 57.058 58.000 0.141 0.000 1.157 84 F CB 0.650 39.698 39.000 0.080 0.000 1.167 84 F HN 0.057 nan 8.300 nan 0.000 0.529 85 D N 0.587 121.219 120.400 0.386 0.000 2.506 85 D HA 0.086 4.741 4.640 0.025 0.000 0.272 85 D C 0.591 177.013 176.300 0.203 0.000 1.214 85 D CA -0.550 53.612 54.000 0.271 0.000 1.067 85 D CB 0.181 41.176 40.800 0.325 0.000 1.117 85 D HN 0.709 nan 8.370 nan 0.000 0.578 86 E N -1.120 119.160 120.200 0.134 0.000 2.478 86 E HA -0.092 4.273 4.350 0.025 0.000 0.198 86 E C 0.345 176.994 176.600 0.082 0.000 1.046 86 E CA 0.617 57.070 56.400 0.088 0.000 0.870 86 E CB -0.628 29.105 29.700 0.056 0.000 0.818 86 E HN 0.419 nan 8.360 nan 0.000 0.527 87 N N -0.332 118.435 118.700 0.112 0.000 2.204 87 N HA 0.196 4.950 4.740 0.025 0.000 0.219 87 N C 0.543 176.112 175.510 0.098 0.000 1.151 87 N CA 0.240 53.343 53.050 0.089 0.000 0.867 87 N CB 1.464 40.004 38.487 0.088 0.000 1.043 87 N HN 0.302 nan 8.380 nan 0.000 0.516 88 G N 0.392 109.272 108.800 0.133 0.000 2.213 88 G HA2 -0.266 3.709 3.960 0.025 0.000 0.226 88 G HA3 -0.266 3.709 3.960 0.025 0.000 0.226 88 G C -0.182 174.824 174.900 0.175 0.000 0.992 88 G CA -0.465 44.726 45.100 0.152 0.000 0.632 88 G HN 0.360 nan 8.290 nan 0.000 0.511 89 N N 0.167 118.941 118.700 0.123 0.000 2.530 89 N HA 0.568 5.322 4.740 0.025 0.000 0.277 89 N C -0.478 174.970 175.510 -0.103 0.000 1.168 89 N CA -0.317 52.699 53.050 -0.057 0.000 0.979 89 N CB 1.617 39.975 38.487 -0.216 0.000 1.141 89 N HN 0.310 nan 8.380 nan 0.000 0.459 90 L N 2.718 123.720 121.223 -0.369 0.000 2.298 90 L HA 0.517 4.872 4.340 0.025 0.000 0.284 90 L C -1.710 174.884 176.870 -0.461 0.000 1.013 90 L CA -0.423 54.066 54.840 -0.585 0.000 0.824 90 L CB 0.130 41.730 42.059 -0.766 0.000 1.221 90 L HN 0.420 nan 8.230 nan 0.000 0.418 91 F N 6.349 126.159 119.950 -0.234 0.000 2.385 91 F HA 0.559 5.110 4.527 0.039 0.000 0.360 91 F C -0.310 175.414 175.800 -0.128 0.000 1.122 91 F CA -0.419 57.508 58.000 -0.121 0.000 1.090 91 F CB 1.551 40.515 39.000 -0.060 0.000 1.150 91 F HN 0.370 nan 8.300 nan 0.000 0.472 92 L N 5.391 126.640 121.223 0.044 0.000 2.376 92 L HA 0.572 4.926 4.340 0.025 0.000 0.275 92 L C -0.936 175.928 176.870 -0.010 0.000 0.987 92 L CA -0.694 54.147 54.840 0.002 0.000 0.828 92 L CB 1.382 43.455 42.059 0.023 0.000 1.249 92 L HN 0.510 nan 8.230 nan 0.000 0.409 93 R N 5.718 126.181 120.500 -0.061 0.000 2.393 93 R HA 0.749 5.104 4.340 0.025 0.000 0.310 93 R C -1.351 174.884 176.300 -0.109 0.000 0.968 93 R CA -0.741 55.261 56.100 -0.163 0.000 0.867 93 R CB 1.618 31.755 30.300 -0.271 0.000 1.124 93 R HN 0.566 nan 8.270 nan 0.000 0.450 94 L N 1.389 122.536 121.223 -0.126 0.000 2.362 94 L HA 0.305 4.660 4.340 0.025 0.000 0.271 94 L C 0.040 176.859 176.870 -0.084 0.000 1.002 94 L CA -0.937 53.849 54.840 -0.091 0.000 0.818 94 L CB 2.043 43.995 42.059 -0.178 0.000 1.298 94 L HN 0.553 nan 8.230 nan 0.000 0.420 95 D N 2.450 122.824 120.400 -0.043 0.000 2.487 95 D HA -0.076 4.579 4.640 0.025 0.000 0.243 95 D C 0.709 176.993 176.300 -0.026 0.000 1.154 95 D CA 0.372 54.353 54.000 -0.031 0.000 0.876 95 D CB 1.218 42.012 40.800 -0.011 0.000 1.161 95 D HN 0.540 nan 8.370 nan 0.000 0.478 96 K N 2.821 123.210 120.400 -0.019 0.000 2.097 96 K HA -0.155 4.180 4.320 0.025 0.000 0.205 96 K C 1.746 178.348 176.600 0.003 0.000 1.050 96 K CA 0.974 57.258 56.287 -0.004 0.000 0.938 96 K CB 0.263 32.774 32.500 0.019 0.000 0.718 96 K HN 0.404 nan 8.250 nan 0.000 0.442 97 Q N 0.650 120.450 119.800 -0.000 0.000 2.083 97 Q HA -0.078 4.276 4.340 0.025 0.000 0.198 97 Q C 1.910 177.917 176.000 0.011 0.000 0.969 97 Q CA 1.043 56.848 55.803 0.004 0.000 0.838 97 Q CB -0.028 28.707 28.738 -0.005 0.000 0.900 97 Q HN 0.181 nan 8.270 nan 0.000 0.436 98 K N 1.058 121.466 120.400 0.013 0.000 2.032 98 K HA -0.039 4.296 4.320 0.025 0.000 0.209 98 K C 2.037 178.666 176.600 0.049 0.000 1.048 98 K CA 1.238 57.542 56.287 0.028 0.000 0.927 98 K CB -0.588 31.931 32.500 0.032 0.000 0.712 98 K HN 0.185 nan 8.250 nan 0.000 0.441 99 A N 1.523 124.366 122.820 0.038 0.000 1.948 99 A HA -0.180 4.155 4.320 0.025 0.000 0.220 99 A C 2.211 179.828 177.584 0.055 0.000 1.177 99 A CA 1.512 53.580 52.037 0.052 0.000 0.636 99 A CB -0.610 18.382 19.000 -0.013 0.000 0.815 99 A HN 0.254 nan 8.150 nan 0.000 0.449 100 L N -0.244 120.999 121.223 0.034 0.000 2.131 100 L HA -0.092 4.263 4.340 0.025 0.000 0.210 100 L C 1.523 178.413 176.870 0.033 0.000 1.092 100 L CA 1.988 56.846 54.840 0.030 0.000 0.759 100 L CB -0.416 41.657 42.059 0.022 0.000 0.903 100 L HN 0.347 nan 8.230 nan 0.000 0.435 101 E N 0.056 120.276 120.200 0.033 0.000 2.476 101 E HA 0.173 4.538 4.350 0.025 0.000 0.191 101 E C 1.400 178.022 176.600 0.037 0.000 1.064 101 E CA 0.670 57.086 56.400 0.028 0.000 0.866 101 E CB -0.241 29.470 29.700 0.019 0.000 0.952 101 E HN 0.547 nan 8.360 nan 0.000 0.492 102 G N 0.760 109.599 108.800 0.065 0.000 2.137 102 G HA2 -0.256 3.718 3.960 0.025 0.000 0.237 102 G HA3 -0.256 3.718 3.960 0.025 0.000 0.237 102 G C 0.170 175.129 174.900 0.099 0.000 1.002 102 G CA 0.345 45.495 45.100 0.082 0.000 0.702 102 G HN 0.162 nan 8.290 nan 0.000 0.515 103 V N -0.251 119.741 119.914 0.131 0.000 2.555 103 V HA 0.706 4.841 4.120 0.025 0.000 0.302 103 V C -0.261 176.007 176.094 0.291 0.000 1.038 103 V CA -1.052 61.326 62.300 0.129 0.000 0.887 103 V CB 1.561 33.417 31.823 0.055 0.000 0.991 103 V HN 0.253 nan 8.190 nan 0.000 0.434 104 W N 2.825 124.067 121.300 -0.096 0.000 2.311 104 W HA 0.626 5.302 4.660 0.025 0.000 0.317 104 W C 0.180 176.658 176.519 -0.068 0.000 1.065 104 W CA -0.833 56.463 57.345 -0.081 0.000 1.364 104 W CB 0.768 30.131 29.460 -0.162 0.000 1.233 104 W HN 0.549 nan 8.180 nan 0.000 0.409 105 E N 6.046 126.338 120.200 0.152 0.000 2.182 105 E HA 0.398 4.762 4.350 0.025 0.000 0.258 105 E C -2.490 174.172 176.600 0.102 0.000 0.879 105 E CA -2.817 53.645 56.400 0.104 0.000 0.754 105 E CB 1.444 31.177 29.700 0.055 0.000 1.162 105 E HN -0.057 nan 8.360 nan 0.000 0.419 106 P HA 0.054 nan 4.420 nan 0.000 0.271 106 P C -0.563 176.758 177.300 0.035 0.000 1.216 106 P CA -0.228 62.944 63.100 0.120 0.000 0.771 106 P CB 0.896 32.703 31.700 0.178 0.000 0.864 107 V N 1.348 121.250 119.914 -0.020 0.000 3.141 107 V HA 0.578 4.713 4.120 0.025 0.000 0.312 107 V C 0.944 176.974 176.094 -0.107 0.000 1.157 107 V CA -0.817 61.451 62.300 -0.052 0.000 1.041 107 V CB 2.601 34.392 31.823 -0.053 0.000 1.071 107 V HN 0.267 nan 8.190 nan 0.000 0.441 108 R N -0.829 119.579 120.500 -0.153 0.000 2.167 108 R HA 0.394 4.749 4.340 0.025 0.000 0.201 108 R C 0.187 176.190 176.300 -0.495 0.000 1.024 108 R CA 0.663 56.564 56.100 -0.331 0.000 1.053 108 R CB -0.053 30.018 30.300 -0.383 0.000 0.987 108 R HN 0.871 nan 8.270 nan 0.000 0.493 109 H N -1.470 117.591 119.070 -0.014 0.000 2.960 109 H HA 0.535 5.093 4.556 0.004 0.000 0.338 109 H C 0.427 175.739 175.328 -0.027 0.000 1.261 109 H CA -0.037 56.012 56.048 0.001 0.000 1.136 109 H CB 1.770 31.545 29.762 0.021 0.000 1.875 109 H HN 0.298 nan 8.280 nan 0.000 0.550 110 G N 0.384 109.259 108.800 0.125 0.000 2.549 110 G HA2 -0.194 3.781 3.960 0.025 0.000 0.404 110 G HA3 -0.194 3.781 3.960 0.025 0.000 0.404 110 G C -0.945 173.952 174.900 -0.006 0.000 1.292 110 G CA -0.423 44.667 45.100 -0.016 0.000 0.935 110 G HN 0.612 nan 8.290 nan 0.000 0.512 111 D N 1.246 121.606 120.400 -0.066 0.000 2.342 111 D HA 0.607 5.261 4.640 0.025 0.000 0.260 111 D C 0.517 176.827 176.300 0.017 0.000 1.278 111 D CA 1.390 55.394 54.000 0.005 0.000 0.910 111 D CB 0.372 41.140 40.800 -0.054 0.000 1.079 111 D HN 1.074 nan 8.370 nan 0.000 0.496 112 A N 3.824 126.677 122.820 0.055 0.000 2.479 112 A HA 0.639 4.973 4.320 0.025 0.000 0.296 112 A C -0.414 177.186 177.584 0.026 0.000 1.121 112 A CA -0.777 51.223 52.037 -0.062 0.000 0.743 112 A CB 1.056 19.883 19.000 -0.288 0.000 1.323 112 A HN 0.518 nan 8.150 nan 0.000 0.415 113 I N 2.023 122.574 120.570 -0.030 0.000 2.322 113 I HA 0.210 4.395 4.170 0.025 0.000 0.292 113 I C -0.674 175.444 176.117 0.003 0.000 1.060 113 I CA -0.257 61.065 61.300 0.036 0.000 1.309 113 I CB 0.314 38.289 38.000 -0.041 0.000 1.415 113 I HN 0.549 nan 8.210 nan 0.000 0.492 114 H N 6.664 125.766 119.070 0.053 0.000 2.552 114 H HA 0.511 5.080 4.556 0.021 0.000 0.311 114 H C -0.528 174.836 175.328 0.060 0.000 1.071 114 H CA -0.308 55.779 56.048 0.066 0.000 1.307 114 H CB 0.893 30.709 29.762 0.091 0.000 1.416 114 H HN 0.407 nan 8.280 nan 0.000 0.464 115 L N 3.030 124.319 121.223 0.109 0.000 2.322 115 L HA 0.425 4.780 4.340 0.025 0.000 0.281 115 L C 0.152 176.977 176.870 -0.075 0.000 1.014 115 L CA -0.765 54.084 54.840 0.016 0.000 0.815 115 L CB 1.521 43.554 42.059 -0.043 0.000 1.247 115 L HN 0.459 nan 8.230 nan 0.000 0.421 116 K N 4.732 125.025 120.400 -0.178 0.000 2.347 116 K HA 0.518 4.853 4.320 0.025 0.000 0.262 116 K C -1.004 175.354 176.600 -0.405 0.000 1.052 116 K CA -0.408 55.588 56.287 -0.485 0.000 0.946 116 K CB 0.687 32.929 32.500 -0.429 0.000 1.220 116 K HN 0.564 nan 8.250 nan 0.000 0.450 117 I N 4.491 124.801 120.570 -0.432 0.000 2.297 117 I HA 0.149 4.334 4.170 0.025 0.000 0.291 117 I C 0.180 176.139 176.117 -0.263 0.000 1.033 117 I CA -0.597 60.507 61.300 -0.326 0.000 1.253 117 I CB 1.168 38.983 38.000 -0.307 0.000 1.396 117 I HN 0.407 nan 8.210 nan 0.000 0.476 118 K N 6.600 126.897 120.400 -0.172 0.000 2.228 118 K HA 0.272 4.606 4.320 0.025 0.000 0.284 118 K C -0.679 175.912 176.600 -0.016 0.000 1.088 118 K CA -0.341 55.914 56.287 -0.054 0.000 0.941 118 K CB 0.424 32.937 32.500 0.022 0.000 1.158 118 K HN 0.403 nan 8.250 nan 0.000 0.438 119 V N 4.279 124.192 119.914 -0.002 0.000 2.555 119 V HA -0.000 4.134 4.120 0.025 0.000 0.286 119 V C 0.570 176.655 176.094 -0.014 0.000 1.044 119 V CA -0.354 61.940 62.300 -0.009 0.000 1.026 119 V CB 1.108 32.994 31.823 0.104 0.000 0.981 119 V HN 0.759 nan 8.190 nan 0.000 0.480 120 E N 3.464 123.529 120.200 -0.226 0.000 2.498 120 E HA 0.341 4.706 4.350 0.025 0.000 0.252 120 E C -0.171 176.444 176.600 0.025 0.000 1.025 120 E CA 0.095 56.335 56.400 -0.266 0.000 0.938 120 E CB 0.271 29.764 29.700 -0.344 0.000 0.947 120 E HN 0.865 nan 8.360 nan 0.000 0.478 121 A N 5.434 128.351 122.820 0.162 0.000 2.480 121 A HA 0.371 4.706 4.320 0.025 0.000 0.289 121 A C -2.065 175.647 177.584 0.213 0.000 1.044 121 A CA -0.579 51.545 52.037 0.144 0.000 0.761 121 A CB 0.836 19.896 19.000 0.100 0.000 1.289 121 A HN 0.630 nan 8.150 nan 0.000 0.401 122 Y N 3.377 123.710 120.300 0.055 0.000 2.354 122 Y HA 0.619 5.184 4.550 0.026 0.000 0.330 122 Y C -2.499 173.417 175.900 0.027 0.000 1.011 122 Y CA -1.710 56.416 58.100 0.044 0.000 1.099 122 Y CB 1.798 40.285 38.460 0.046 0.000 1.179 122 Y HN 0.632 nan 8.280 nan 0.000 0.442 123 P HA 0.269 nan 4.420 nan 0.000 0.269 123 P C -1.007 176.160 177.300 -0.221 0.000 1.215 123 P CA -0.299 62.395 63.100 -0.676 0.000 0.780 123 P CB 0.817 32.229 31.700 -0.480 0.000 0.898 124 A N 2.500 125.239 122.820 -0.135 0.000 2.981 124 A HA 0.179 4.514 4.320 0.025 0.000 0.280 124 A C 0.438 178.016 177.584 -0.010 0.000 1.797 124 A CA 0.389 52.425 52.037 -0.002 0.000 1.456 124 A CB -1.152 17.873 19.000 0.041 0.000 1.057 124 A HN 0.474 nan 8.150 nan 0.000 0.602 125 K N 0.212 120.604 120.400 -0.014 0.000 2.482 125 K HA 0.390 4.725 4.320 0.025 0.000 0.257 125 K C 1.107 177.709 176.600 0.002 0.000 0.969 125 K CA -0.943 55.338 56.287 -0.010 0.000 0.842 125 K CB 1.534 34.007 32.500 -0.045 0.000 1.359 125 K HN 0.449 nan 8.250 nan 0.000 0.441 126 R N 1.598 122.105 120.500 0.013 0.000 2.094 126 R HA -0.227 4.128 4.340 0.025 0.000 0.239 126 R C 1.520 177.751 176.300 -0.115 0.000 1.137 126 R CA 2.695 58.794 56.100 -0.002 0.000 0.943 126 R CB -0.146 30.170 30.300 0.026 0.000 0.850 126 R HN 0.794 nan 8.270 nan 0.000 0.433 127 E N -0.343 119.802 120.200 -0.092 0.000 2.110 127 E HA -0.148 4.217 4.350 0.025 0.000 0.193 127 E C 1.882 178.409 176.600 -0.122 0.000 0.988 127 E CA 1.627 57.958 56.400 -0.115 0.000 0.804 127 E CB -0.344 29.313 29.700 -0.072 0.000 0.745 127 E HN 0.212 nan 8.360 nan 0.000 0.458 128 V N 1.813 121.678 119.914 -0.083 0.000 2.307 128 V HA -0.253 3.882 4.120 0.025 0.000 0.245 128 V C 2.673 178.728 176.094 -0.065 0.000 1.045 128 V CA 1.875 64.142 62.300 -0.055 0.000 1.024 128 V CB -0.903 30.903 31.823 -0.028 0.000 0.651 128 V HN 0.509 nan 8.190 nan 0.000 0.449 129 A N -0.068 122.710 122.820 -0.070 0.000 1.877 129 A HA -0.168 4.167 4.320 0.025 0.000 0.216 129 A C 2.427 179.855 177.584 -0.261 0.000 1.186 129 A CA 2.163 54.178 52.037 -0.037 0.000 0.620 129 A CB -0.817 18.261 19.000 0.130 0.000 0.822 129 A HN 0.307 nan 8.150 nan 0.000 0.443 130 V N 0.219 119.737 119.914 -0.660 0.000 2.252 130 V HA -0.301 3.834 4.120 0.025 0.000 0.249 130 V C 2.677 178.590 176.094 -0.301 0.000 1.056 130 V CA 2.638 64.439 62.300 -0.832 0.000 1.022 130 V CB -0.790 30.623 31.823 -0.682 0.000 0.641 130 V HN 0.764 nan 8.190 nan 0.000 0.445 131 E N 0.855 120.945 120.200 -0.184 0.000 2.085 131 E HA -0.228 4.137 4.350 0.025 0.000 0.194 131 E C 1.924 178.507 176.600 -0.029 0.000 0.994 131 E CA 1.895 58.247 56.400 -0.080 0.000 0.801 131 E CB -0.429 29.238 29.700 -0.056 0.000 0.743 131 E HN 0.601 nan 8.360 nan 0.000 0.453 132 N N 0.070 118.759 118.700 -0.018 0.000 2.120 132 N HA -0.116 4.639 4.740 0.025 0.000 0.188 132 N C 1.642 177.195 175.510 0.072 0.000 1.024 132 N CA 1.304 54.371 53.050 0.028 0.000 0.852 132 N CB -0.206 38.302 38.487 0.034 0.000 1.003 132 N HN 0.255 nan 8.380 nan 0.000 0.424 133 I N 0.841 121.477 120.570 0.110 0.000 2.286 133 I HA -0.109 4.075 4.170 0.025 0.000 0.245 133 I C 2.379 178.609 176.117 0.187 0.000 1.104 133 I CA 0.686 62.118 61.300 0.221 0.000 1.397 133 I CB -0.834 37.421 38.000 0.426 0.000 1.072 133 I HN 0.190 nan 8.210 nan 0.000 0.417 134 R N 1.380 121.944 120.500 0.108 0.000 2.091 134 R HA -0.244 4.111 4.340 0.025 0.000 0.238 134 R C 2.260 178.603 176.300 0.072 0.000 1.136 134 R CA 1.802 57.950 56.100 0.081 0.000 0.959 134 R CB -0.083 30.233 30.300 0.027 0.000 0.856 134 R HN 0.062 nan 8.270 nan 0.000 0.437 135 K N 0.883 121.318 120.400 0.058 0.000 2.063 135 K HA -0.102 4.233 4.320 0.025 0.000 0.208 135 K C 1.878 178.519 176.600 0.068 0.000 1.048 135 K CA 1.584 57.901 56.287 0.051 0.000 0.928 135 K CB -0.297 32.226 32.500 0.040 0.000 0.713 135 K HN 0.263 nan 8.250 nan 0.000 0.442 136 I N 0.298 120.927 120.570 0.098 0.000 2.315 136 I HA -0.171 4.014 4.170 0.025 0.000 0.248 136 I C 1.017 177.210 176.117 0.126 0.000 1.117 136 I CA 0.420 61.792 61.300 0.119 0.000 1.404 136 I CB -0.084 38.013 38.000 0.161 0.000 1.071 136 I HN 0.048 nan 8.210 nan 0.000 0.419 137 L N 0.000 121.307 121.223 0.140 0.000 2.949 137 L HA 0.000 4.355 4.340 0.025 0.000 0.249 137 L CA 0.000 54.907 54.840 0.112 0.000 0.813 137 L CB 0.000 42.138 42.059 0.132 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502