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 1s8a_1_F DATA FIRST_RESID 1 DATA SEQUENCE MELTTRTLPA RKHIALVAHD HCKQMLMSWV ERHQPLLEQH VLYATGTTGN DATA SEQUENCE LISRATGMNV NAMLSGPMGG DQQVGALISE GKIDVLIFFW DPLNAVPQDP DATA SEQUENCE DVKALLRLAT VWNIPVATNV ATADFIIQSP HFNDAVDILI PDYQRYLADR DATA SEQUENCE LK 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 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.652 32.600 0.086 0.000 1.302 2 E N 1.333 121.553 120.200 0.032 0.000 2.417 2 E HA 0.570 4.920 4.350 0.000 0.000 0.261 2 E C -1.045 175.565 176.600 0.016 0.000 1.000 2 E CA 0.012 56.426 56.400 0.025 0.000 0.919 2 E CB -0.371 29.349 29.700 0.034 0.000 0.955 2 E HN 0.561 nan 8.360 nan 0.000 0.455 3 L N 2.523 123.752 121.223 0.009 0.000 2.329 3 L HA 0.706 5.047 4.340 0.000 0.000 0.279 3 L C 0.634 177.518 176.870 0.024 0.000 1.014 3 L CA -0.722 54.122 54.840 0.006 0.000 0.814 3 L CB 2.393 44.449 42.059 -0.006 0.000 1.257 3 L HN 0.712 nan 8.230 nan 0.000 0.424 4 T N 0.088 114.665 114.554 0.039 0.000 2.762 4 T HA 0.677 5.027 4.350 0.000 0.000 0.272 4 T C -0.442 174.288 174.700 0.051 0.000 0.982 4 T CA -0.255 61.874 62.100 0.048 0.000 1.013 4 T CB 1.837 70.745 68.868 0.066 0.000 1.309 4 T HN 0.721 nan 8.240 nan 0.000 0.572 5 T N -0.083 114.501 114.554 0.049 0.000 2.932 5 T HA 0.786 5.137 4.350 0.000 0.000 0.289 5 T C -0.598 174.133 174.700 0.051 0.000 1.039 5 T CA -0.955 61.172 62.100 0.046 0.000 1.024 5 T CB 1.759 70.645 68.868 0.030 0.000 1.090 5 T HN 0.786 nan 8.240 nan 0.000 0.496 6 R N -0.014 120.514 120.500 0.047 0.000 2.707 6 R HA 0.586 4.926 4.340 0.000 0.000 0.272 6 R C -1.576 174.738 176.300 0.024 0.000 1.011 6 R CA -0.572 55.550 56.100 0.037 0.000 0.893 6 R CB 2.138 32.468 30.300 0.051 0.000 1.233 6 R HN 0.760 nan 8.270 nan 0.000 0.464 7 T N 4.440 119.001 114.554 0.012 0.000 2.772 7 T HA 0.364 4.714 4.350 0.000 0.000 0.288 7 T C -0.215 174.488 174.700 0.005 0.000 0.994 7 T CA -0.568 61.536 62.100 0.006 0.000 0.951 7 T CB 0.624 69.493 68.868 0.003 0.000 0.933 7 T HN 0.319 nan 8.240 nan 0.000 0.447 8 L N 6.662 127.886 121.223 0.002 0.000 2.361 8 L HA 0.300 4.640 4.340 0.000 0.000 0.278 8 L C -1.670 175.201 176.870 0.001 0.000 1.113 8 L CA -1.937 52.904 54.840 0.001 0.000 0.849 8 L CB 0.125 42.176 42.059 -0.014 0.000 1.155 8 L HN 0.315 nan 8.230 nan 0.000 0.452 9 P HA -0.014 nan 4.420 nan 0.000 0.269 9 P C 0.272 177.573 177.300 0.003 0.000 1.215 9 P CA -0.201 62.915 63.100 0.028 0.000 0.780 9 P CB 1.102 32.847 31.700 0.075 0.000 0.898 10 A N 3.147 125.970 122.820 0.005 0.000 1.940 10 A HA -0.177 4.143 4.320 0.000 0.000 0.219 10 A C 1.557 179.163 177.584 0.036 0.000 1.176 10 A CA 1.233 53.276 52.037 0.010 0.000 0.631 10 A CB -0.668 18.340 19.000 0.014 0.000 0.814 10 A HN 0.575 nan 8.150 nan 0.000 0.446 11 R N 1.194 121.705 120.500 0.018 0.000 2.230 11 R HA 0.203 4.543 4.340 0.000 0.000 0.337 11 R C -0.764 175.556 176.300 0.034 0.000 1.063 11 R CA -0.470 55.649 56.100 0.032 0.000 0.935 11 R CB 0.356 30.610 30.300 -0.078 0.000 1.121 11 R HN 0.132 nan 8.270 nan 0.000 0.486 12 K N 2.894 123.393 120.400 0.165 0.000 2.237 12 K HA 0.116 4.436 4.320 0.000 0.000 0.270 12 K C -0.591 175.977 176.600 -0.054 0.000 1.015 12 K CA -0.449 55.809 56.287 -0.049 0.000 0.949 12 K CB 0.854 33.146 32.500 -0.346 0.000 0.976 12 K HN 0.581 nan 8.250 nan 0.000 0.472 13 H N 1.414 120.522 119.070 0.063 0.000 2.690 13 H HA 0.337 4.893 4.556 0.000 0.000 0.289 13 H C -0.162 175.228 175.328 0.103 0.000 1.089 13 H CA -0.242 55.895 56.048 0.147 0.000 1.299 13 H CB 0.131 29.915 29.762 0.037 0.000 1.405 13 H HN 0.295 nan 8.280 nan 0.000 0.463 14 I N 2.147 122.881 120.570 0.272 0.000 2.392 14 I HA 0.498 4.668 4.170 0.000 0.000 0.295 14 I C 0.183 176.443 176.117 0.238 0.000 0.985 14 I CA -0.931 60.496 61.300 0.211 0.000 1.221 14 I CB 1.567 39.697 38.000 0.217 0.000 1.366 14 I HN 0.567 nan 8.210 nan 0.000 0.467 15 A N 7.684 130.582 122.820 0.131 0.000 2.304 15 A HA 0.837 5.157 4.320 0.000 0.000 0.323 15 A C -0.747 176.865 177.584 0.048 0.000 1.195 15 A CA -0.481 51.612 52.037 0.092 0.000 0.826 15 A CB 0.637 19.634 19.000 -0.005 0.000 1.184 15 A HN 0.692 nan 8.150 nan 0.000 0.496 16 L N 3.068 124.313 121.223 0.037 0.000 2.349 16 L HA 0.674 5.014 4.340 0.000 0.000 0.278 16 L C -1.070 175.772 176.870 -0.046 0.000 0.996 16 L CA -0.784 54.044 54.840 -0.018 0.000 0.825 16 L CB 1.828 43.906 42.059 0.031 0.000 1.243 16 L HN 0.424 nan 8.230 nan 0.000 0.412 17 V N 1.882 121.750 119.914 -0.076 0.000 2.808 17 V HA 0.889 5.009 4.120 0.000 0.000 0.308 17 V C -0.527 175.652 176.094 0.142 0.000 1.099 17 V CA -0.502 61.768 62.300 -0.050 0.000 0.920 17 V CB 1.933 33.540 31.823 -0.360 0.000 1.014 17 V HN 0.865 nan 8.190 nan 0.000 0.425 18 A N 2.357 125.297 122.820 0.200 0.000 2.549 18 A HA 0.769 5.089 4.320 0.000 0.000 0.297 18 A C -1.010 176.805 177.584 0.385 0.000 1.061 18 A CA -0.600 51.618 52.037 0.301 0.000 0.690 18 A CB 1.185 20.304 19.000 0.199 0.000 1.287 18 A HN 0.950 nan 8.150 nan 0.000 0.402 19 H N 0.628 119.879 119.070 0.301 0.000 2.551 19 H HA 0.089 4.645 4.556 0.000 0.000 0.358 19 H C 0.251 175.652 175.328 0.122 0.000 1.151 19 H CA -0.693 55.486 56.048 0.218 0.000 1.374 19 H CB 1.091 30.994 29.762 0.235 0.000 1.473 19 H HN 0.787 nan 8.280 nan 0.000 0.574 20 D N 0.738 121.218 120.400 0.133 0.000 2.154 20 D HA -0.207 4.433 4.640 0.000 0.000 0.190 20 D C 1.459 177.726 176.300 -0.055 0.000 1.003 20 D CA 1.614 55.593 54.000 -0.035 0.000 0.849 20 D CB -0.188 40.487 40.800 -0.208 0.000 0.942 20 D HN 0.615 nan 8.370 nan 0.000 0.446 21 H N -1.177 117.964 119.070 0.118 0.000 2.563 21 H HA 0.099 4.655 4.556 0.000 0.000 0.272 21 H C 1.336 176.716 175.328 0.085 0.000 1.005 21 H CA 0.262 56.360 56.048 0.083 0.000 1.171 21 H CB -0.008 29.788 29.762 0.057 0.000 1.351 21 H HN 0.236 nan 8.280 nan 0.000 0.602 22 C N -0.749 118.676 119.300 0.210 0.000 3.392 22 C HA 0.128 4.588 4.460 0.000 0.000 0.301 22 C C 2.287 177.415 174.990 0.229 0.000 1.354 22 C CA -0.550 58.587 59.018 0.199 0.000 1.732 22 C CB 0.410 28.279 27.740 0.216 0.000 2.269 22 C HN 0.429 nan 8.230 nan 0.000 0.673 23 K N 1.385 121.895 120.400 0.182 0.000 2.103 23 K HA -0.216 4.104 4.320 0.000 0.000 0.207 23 K C 2.548 179.241 176.600 0.156 0.000 1.048 23 K CA 2.109 58.490 56.287 0.157 0.000 0.930 23 K CB -0.210 32.356 32.500 0.109 0.000 0.716 23 K HN 0.630 nan 8.250 nan 0.000 0.444 24 Q N 1.031 120.914 119.800 0.138 0.000 2.084 24 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 24 Q C 1.947 178.046 176.000 0.164 0.000 0.978 24 Q CA 2.009 57.888 55.803 0.126 0.000 0.844 24 Q CB -0.739 28.059 28.738 0.100 0.000 0.898 24 Q HN 0.390 nan 8.270 nan 0.000 0.426 25 M N -0.494 119.222 119.600 0.193 0.000 2.117 25 M HA -0.049 4.431 4.480 0.000 0.000 0.262 25 M C 2.396 178.943 176.300 0.412 0.000 1.065 25 M CA 1.604 57.052 55.300 0.246 0.000 1.114 25 M CB -0.220 32.480 32.600 0.166 0.000 1.361 25 M HN 0.462 nan 8.290 nan 0.000 0.408 26 L N 0.415 121.897 121.223 0.432 0.000 2.046 26 L HA -0.172 4.168 4.340 0.000 0.000 0.208 26 L C 2.320 179.374 176.870 0.306 0.000 1.077 26 L CA 1.763 56.791 54.840 0.313 0.000 0.747 26 L CB -0.487 41.605 42.059 0.055 0.000 0.896 26 L HN 0.229 nan 8.230 nan 0.000 0.432 27 M N -0.895 118.838 119.600 0.222 0.000 2.065 27 M HA -0.193 4.287 4.480 0.000 0.000 0.259 27 M C 2.427 178.830 176.300 0.173 0.000 1.071 27 M CA 1.970 57.370 55.300 0.166 0.000 1.109 27 M CB -1.590 31.082 32.600 0.119 0.000 1.313 27 M HN 0.281 nan 8.290 nan 0.000 0.408 28 S N -0.501 115.309 115.700 0.184 0.000 2.359 28 S HA -0.210 4.260 4.470 0.000 0.000 0.224 28 S C 1.518 176.224 174.600 0.177 0.000 1.035 28 S CA 1.412 59.700 58.200 0.146 0.000 1.018 28 S CB -0.597 62.689 63.200 0.142 0.000 0.876 28 S HN 0.605 nan 8.310 nan 0.000 0.448 29 W N 2.285 123.664 121.300 0.132 0.000 2.335 29 W HA -0.192 4.468 4.660 0.000 0.000 0.311 29 W C 2.078 178.710 176.519 0.188 0.000 1.213 29 W CA 1.272 58.735 57.345 0.197 0.000 1.274 29 W CB -0.728 28.905 29.460 0.289 0.000 1.148 29 W HN 0.014 nan 8.180 nan 0.000 0.498 30 V N 0.755 120.808 119.914 0.232 0.000 2.295 30 V HA -0.317 3.803 4.120 0.000 0.000 0.246 30 V C 2.131 178.177 176.094 -0.080 0.000 1.049 30 V CA 2.453 64.772 62.300 0.032 0.000 1.024 30 V CB -0.935 30.978 31.823 0.150 0.000 0.648 30 V HN 0.196 nan 8.190 nan 0.000 0.447 31 E N -0.417 119.762 120.200 -0.035 0.000 2.153 31 E HA -0.232 4.119 4.350 0.000 0.000 0.194 31 E C 2.393 178.900 176.600 -0.155 0.000 0.988 31 E CA 0.879 57.238 56.400 -0.067 0.000 0.811 31 E CB -0.160 29.523 29.700 -0.027 0.000 0.746 31 E HN 0.405 nan 8.360 nan 0.000 0.466 32 R N 0.048 120.393 120.500 -0.258 0.000 2.236 32 R HA -0.063 4.277 4.340 0.000 0.000 0.208 32 R C 0.748 176.634 176.300 -0.690 0.000 1.036 32 R CA 0.839 56.665 56.100 -0.457 0.000 1.001 32 R CB 0.256 30.226 30.300 -0.551 0.000 0.896 32 R HN 0.266 nan 8.270 nan 0.000 0.464 33 H N -1.267 117.584 119.070 -0.366 0.000 2.767 33 H HA 0.050 4.606 4.556 0.000 0.000 0.260 33 H C 0.860 176.035 175.328 -0.255 0.000 1.172 33 H CA -0.234 55.585 56.048 -0.381 0.000 1.048 33 H CB 0.776 30.129 29.762 -0.681 0.000 1.697 33 H HN 0.288 nan 8.280 nan 0.000 0.606 34 Q N 1.695 121.431 119.800 -0.106 0.000 2.062 34 Q HA -0.128 4.212 4.340 0.000 0.000 0.209 34 Q C -0.899 175.085 176.000 -0.027 0.000 0.996 34 Q CA 2.016 57.785 55.803 -0.056 0.000 0.859 34 Q CB -0.358 28.349 28.738 -0.052 0.000 0.920 34 Q HN 0.275 nan 8.270 nan 0.000 0.415 35 P HA -0.202 nan 4.420 nan 0.000 0.216 35 P C 1.221 178.525 177.300 0.007 0.000 1.154 35 P CA 1.220 64.310 63.100 -0.017 0.000 0.865 35 P CB -0.099 31.586 31.700 -0.025 0.000 0.789 36 L N -1.482 119.753 121.223 0.020 0.000 2.023 36 L HA -0.110 4.230 4.340 0.000 0.000 0.205 36 L C 2.353 179.321 176.870 0.164 0.000 1.073 36 L CA 1.266 56.152 54.840 0.077 0.000 0.745 36 L CB -0.670 41.416 42.059 0.045 0.000 0.900 36 L HN -0.086 nan 8.230 nan 0.000 0.435 37 L N -0.427 120.865 121.223 0.115 0.000 2.079 37 L HA -0.257 4.083 4.340 0.000 0.000 0.210 37 L C 2.340 179.298 176.870 0.147 0.000 1.081 37 L CA 1.306 56.254 54.840 0.180 0.000 0.752 37 L CB -0.558 41.543 42.059 0.070 0.000 0.896 37 L HN 0.331 nan 8.230 nan 0.000 0.433 38 E N -0.292 119.943 120.200 0.059 0.000 2.331 38 E HA -0.215 4.135 4.350 0.000 0.000 0.199 38 E C 1.803 178.390 176.600 -0.022 0.000 1.008 38 E CA 0.576 56.985 56.400 0.016 0.000 0.843 38 E CB 0.015 29.712 29.700 -0.005 0.000 0.761 38 E HN 0.512 nan 8.360 nan 0.000 0.507 39 Q N -0.237 119.532 119.800 -0.052 0.000 2.425 39 Q HA 0.062 4.402 4.340 0.000 0.000 0.204 39 Q C 0.576 176.312 176.000 -0.439 0.000 0.933 39 Q CA 0.690 56.358 55.803 -0.226 0.000 0.939 39 Q CB 0.259 28.835 28.738 -0.271 0.000 1.044 39 Q HN 0.416 nan 8.270 nan 0.000 0.513 40 H N -1.063 118.022 119.070 0.025 0.000 2.771 40 H HA 0.455 5.011 4.556 0.000 0.000 0.344 40 H C -0.403 174.907 175.328 -0.030 0.000 1.260 40 H CA -1.020 55.025 56.048 -0.006 0.000 1.276 40 H CB 1.468 31.266 29.762 0.060 0.000 1.881 40 H HN -0.249 nan 8.280 nan 0.000 0.615 41 V N 2.702 122.661 119.914 0.075 0.000 2.407 41 V HA 0.221 4.341 4.120 0.000 0.000 0.278 41 V C 0.272 176.437 176.094 0.119 0.000 1.037 41 V CA -0.517 61.795 62.300 0.021 0.000 0.900 41 V CB 0.725 32.537 31.823 -0.018 0.000 0.983 41 V HN 0.290 nan 8.190 nan 0.000 0.459 42 L N 5.667 126.881 121.223 -0.015 0.000 2.307 42 L HA 0.632 4.972 4.340 0.000 0.000 0.284 42 L C -1.036 175.736 176.870 -0.163 0.000 1.023 42 L CA -0.533 54.325 54.840 0.031 0.000 0.810 42 L CB 1.286 43.365 42.059 0.034 0.000 1.231 42 L HN 0.520 nan 8.230 nan 0.000 0.423 43 Y N 1.351 121.680 120.300 0.049 0.000 2.536 43 Y HA 0.835 5.385 4.550 0.000 0.000 0.347 43 Y C 0.120 176.025 175.900 0.008 0.000 1.000 43 Y CA -0.731 57.384 58.100 0.026 0.000 1.051 43 Y CB 2.354 40.826 38.460 0.021 0.000 1.259 43 Y HN 0.660 nan 8.280 nan 0.000 0.468 44 A N 0.083 122.985 122.820 0.136 0.000 2.586 44 A HA 0.697 5.017 4.320 0.000 0.000 0.290 44 A C -0.815 176.790 177.584 0.035 0.000 1.086 44 A CA -0.754 51.320 52.037 0.061 0.000 0.665 44 A CB 0.543 19.569 19.000 0.042 0.000 1.279 44 A HN 0.679 nan 8.150 nan 0.000 0.423 45 T N -0.540 114.016 114.554 0.004 0.000 2.882 45 T HA 0.490 4.840 4.350 0.000 0.000 0.287 45 T C 1.598 176.306 174.700 0.014 0.000 1.014 45 T CA 0.195 62.294 62.100 -0.002 0.000 1.049 45 T CB 0.994 69.851 68.868 -0.019 0.000 1.001 45 T HN 1.904 nan 8.240 nan 0.000 0.525 46 G N 1.869 110.677 108.800 0.013 0.000 2.855 46 G HA2 -0.347 3.613 3.960 0.000 0.000 0.227 46 G HA3 -0.347 3.613 3.960 0.000 0.000 0.227 46 G C 1.452 176.364 174.900 0.019 0.000 1.245 46 G CA 1.952 47.061 45.100 0.015 0.000 0.781 46 G HN 0.829 nan 8.290 nan 0.000 0.666 47 T N 0.472 115.040 114.554 0.024 0.000 2.622 47 T HA -0.164 4.186 4.350 0.000 0.000 0.266 47 T C 2.518 177.238 174.700 0.033 0.000 1.047 47 T CA 2.263 64.380 62.100 0.027 0.000 1.159 47 T CB -1.051 67.836 68.868 0.032 0.000 0.863 47 T HN 0.365 nan 8.240 nan 0.000 0.422 48 T N 1.308 115.888 114.554 0.042 0.000 2.653 48 T HA -0.130 4.220 4.350 0.000 0.000 0.268 48 T C 2.234 176.956 174.700 0.037 0.000 1.035 48 T CA 1.547 63.675 62.100 0.047 0.000 1.154 48 T CB -1.065 67.832 68.868 0.048 0.000 0.862 48 T HN 0.570 nan 8.240 nan 0.000 0.441 49 G N 1.879 110.696 108.800 0.028 0.000 2.446 49 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 49 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 49 G C 1.648 176.558 174.900 0.017 0.000 1.168 49 G CA 0.689 45.802 45.100 0.022 0.000 0.771 49 G HN 0.443 nan 8.290 nan 0.000 0.551 50 N N 0.442 119.151 118.700 0.016 0.000 2.142 50 N HA -0.017 4.723 4.740 0.000 0.000 0.186 50 N C 2.364 177.884 175.510 0.017 0.000 1.023 50 N CA 0.779 53.837 53.050 0.013 0.000 0.852 50 N CB -0.223 38.271 38.487 0.012 0.000 0.998 50 N HN 0.267 nan 8.380 nan 0.000 0.424 51 L N 0.913 122.151 121.223 0.024 0.000 2.131 51 L HA -0.113 4.227 4.340 0.000 0.000 0.210 51 L C 2.210 179.099 176.870 0.031 0.000 1.092 51 L CA 0.842 55.699 54.840 0.029 0.000 0.759 51 L CB -0.325 41.756 42.059 0.037 0.000 0.903 51 L HN 0.121 nan 8.230 nan 0.000 0.435 52 I N -0.583 120.007 120.570 0.034 0.000 2.233 52 I HA -0.238 3.933 4.170 0.000 0.000 0.243 52 I C 2.811 178.942 176.117 0.023 0.000 1.093 52 I CA 1.396 62.717 61.300 0.036 0.000 1.380 52 I CB -0.240 37.787 38.000 0.044 0.000 1.067 52 I HN 0.309 nan 8.210 nan 0.000 0.413 53 S N 1.251 116.960 115.700 0.015 0.000 2.368 53 S HA -0.171 4.300 4.470 0.000 0.000 0.225 53 S C 2.124 176.727 174.600 0.005 0.000 1.030 53 S CA 0.806 59.009 58.200 0.005 0.000 0.999 53 S CB -0.548 62.651 63.200 -0.002 0.000 0.844 53 S HN 0.351 nan 8.310 nan 0.000 0.459 54 R N 1.493 121.998 120.500 0.008 0.000 2.096 54 R HA 0.104 4.444 4.340 0.000 0.000 0.235 54 R C 2.570 178.875 176.300 0.009 0.000 1.127 54 R CA 1.290 57.394 56.100 0.007 0.000 0.968 54 R CB -0.607 29.699 30.300 0.009 0.000 0.861 54 R HN 0.608 nan 8.270 nan 0.000 0.440 55 A N 0.276 123.104 122.820 0.013 0.000 2.081 55 A HA -0.047 4.273 4.320 0.000 0.000 0.214 55 A C 1.852 179.442 177.584 0.009 0.000 1.158 55 A CA 1.329 53.375 52.037 0.014 0.000 0.724 55 A CB 0.053 19.066 19.000 0.022 0.000 0.826 55 A HN 0.425 nan 8.150 nan 0.000 0.463 56 T N -6.448 108.110 114.554 0.008 0.000 3.016 56 T HA 0.420 4.770 4.350 0.000 0.000 0.271 56 T C 1.348 176.046 174.700 -0.002 0.000 0.968 56 T CA 1.086 63.187 62.100 0.002 0.000 0.891 56 T CB 0.283 69.154 68.868 0.004 0.000 1.149 56 T HN 1.595 nan 8.240 nan 0.000 0.524 57 G N 1.954 110.753 108.800 -0.002 0.000 2.168 57 G HA2 -0.285 3.675 3.960 0.000 0.000 0.263 57 G HA3 -0.285 3.675 3.960 0.000 0.000 0.263 57 G C 0.090 174.984 174.900 -0.009 0.000 0.977 57 G CA 0.565 45.662 45.100 -0.006 0.000 0.659 57 G HN 0.602 nan 8.290 nan 0.000 0.533 58 M N 0.224 119.821 119.600 -0.006 0.000 2.228 58 M HA 0.146 4.626 4.480 0.000 0.000 0.326 58 M C 0.858 177.148 176.300 -0.017 0.000 1.122 58 M CA -0.098 55.197 55.300 -0.009 0.000 1.161 58 M CB 0.533 33.134 32.600 0.001 0.000 1.437 58 M HN 0.282 nan 8.290 nan 0.000 0.465 59 N N 1.381 120.064 118.700 -0.028 0.000 2.406 59 N HA 0.345 5.085 4.740 0.000 0.000 0.251 59 N C -1.836 173.635 175.510 -0.066 0.000 1.069 59 N CA -0.379 52.643 53.050 -0.046 0.000 0.947 59 N CB 0.699 39.154 38.487 -0.053 0.000 1.111 59 N HN 0.286 nan 8.380 nan 0.000 0.497 60 V N 3.607 123.480 119.914 -0.068 0.000 2.487 60 V HA 0.230 4.350 4.120 0.000 0.000 0.298 60 V C -0.248 175.774 176.094 -0.119 0.000 1.028 60 V CA -1.140 61.107 62.300 -0.089 0.000 0.860 60 V CB 1.574 33.377 31.823 -0.034 0.000 0.991 60 V HN 0.675 nan 8.190 nan 0.000 0.427 61 N N 4.002 122.564 118.700 -0.229 0.000 2.466 61 N HA 0.287 5.027 4.740 0.000 0.000 0.263 61 N C 0.215 175.693 175.510 -0.053 0.000 1.178 61 N CA 0.038 52.969 53.050 -0.198 0.000 0.983 61 N CB 1.514 39.733 38.487 -0.446 0.000 1.331 61 N HN 0.849 nan 8.380 nan 0.000 0.500 62 A N 3.628 126.435 122.820 -0.021 0.000 2.409 62 A HA 0.370 4.690 4.320 0.000 0.000 0.262 62 A C 0.773 178.373 177.584 0.027 0.000 1.113 62 A CA -0.227 51.816 52.037 0.011 0.000 0.790 62 A CB 0.556 19.558 19.000 0.004 0.000 1.046 62 A HN 0.486 nan 8.150 nan 0.000 0.496 63 M N 1.518 121.140 119.600 0.036 0.000 2.686 63 M HA 0.429 4.909 4.480 0.000 0.000 0.262 63 M C 0.299 176.607 176.300 0.013 0.000 1.139 63 M CA -0.494 54.823 55.300 0.029 0.000 0.928 63 M CB -0.110 32.507 32.600 0.027 0.000 1.482 63 M HN 0.547 nan 8.290 nan 0.000 0.545 64 L N 0.360 121.587 121.223 0.006 0.000 2.476 64 L HA 0.093 4.433 4.340 0.000 0.000 0.264 64 L C 0.964 177.836 176.870 0.002 0.000 1.224 64 L CA -0.062 54.780 54.840 0.003 0.000 0.821 64 L CB 0.540 42.599 42.059 -0.000 0.000 1.101 64 L HN 0.686 nan 8.230 nan 0.000 0.488 65 S N 0.573 116.277 115.700 0.006 0.000 2.573 65 S HA 0.088 4.558 4.470 0.000 0.000 0.277 65 S C 1.254 175.859 174.600 0.009 0.000 1.346 65 S CA 0.055 58.261 58.200 0.011 0.000 1.034 65 S CB 1.227 64.435 63.200 0.012 0.000 0.879 65 S HN 0.750 nan 8.310 nan 0.000 0.528 66 G N 4.226 113.037 108.800 0.019 0.000 2.491 66 G HA2 -0.145 3.815 3.960 0.000 0.000 0.218 66 G HA3 -0.145 3.815 3.960 0.000 0.000 0.218 66 G C -1.113 173.801 174.900 0.023 0.000 1.180 66 G CA 0.918 46.032 45.100 0.022 0.000 0.774 66 G HN 0.656 nan 8.290 nan 0.000 0.562 67 P HA 0.001 nan 4.420 nan 0.000 0.222 67 P C 1.633 178.939 177.300 0.009 0.000 1.147 67 P CA 0.917 64.026 63.100 0.015 0.000 0.790 67 P CB 0.111 31.815 31.700 0.007 0.000 0.780 68 M N -2.545 117.060 119.600 0.007 0.000 2.431 68 M HA 0.373 4.853 4.480 0.000 0.000 0.237 68 M C 1.164 177.465 176.300 0.000 0.000 1.130 68 M CA 0.447 55.749 55.300 0.004 0.000 1.002 68 M CB -0.549 32.053 32.600 0.003 0.000 1.524 68 M HN 0.119 nan 8.290 nan 0.000 0.482 69 G N -0.627 108.172 108.800 -0.001 0.000 2.229 69 G HA2 -0.176 3.784 3.960 0.000 0.000 0.189 69 G HA3 -0.176 3.784 3.960 0.000 0.000 0.189 69 G C 1.000 175.890 174.900 -0.017 0.000 1.000 69 G CA 0.074 45.169 45.100 -0.008 0.000 0.663 69 G HN 0.471 nan 8.290 nan 0.000 0.493 70 G N 0.876 109.666 108.800 -0.017 0.000 2.469 70 G HA2 -0.138 3.822 3.960 0.000 0.000 0.219 70 G HA3 -0.138 3.822 3.960 0.000 0.000 0.219 70 G C 1.228 176.092 174.900 -0.060 0.000 1.150 70 G CA 1.900 46.982 45.100 -0.030 0.000 0.763 70 G HN 0.433 nan 8.290 nan 0.000 0.561 71 D N 0.307 120.668 120.400 -0.066 0.000 2.123 71 D HA -0.081 4.559 4.640 0.000 0.000 0.196 71 D C 2.683 178.935 176.300 -0.080 0.000 0.992 71 D CA 0.909 54.845 54.000 -0.106 0.000 0.833 71 D CB -0.260 40.499 40.800 -0.069 0.000 0.954 71 D HN 0.413 nan 8.370 nan 0.000 0.455 72 Q N -0.034 119.737 119.800 -0.048 0.000 2.172 72 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 72 Q C 2.181 178.148 176.000 -0.054 0.000 0.964 72 Q CA 0.687 56.465 55.803 -0.041 0.000 0.855 72 Q CB -0.013 28.710 28.738 -0.024 0.000 0.918 72 Q HN 0.440 nan 8.270 nan 0.000 0.444 73 Q N -0.146 119.622 119.800 -0.054 0.000 2.079 73 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 73 Q C 2.196 178.145 176.000 -0.086 0.000 0.974 73 Q CA 1.313 57.081 55.803 -0.059 0.000 0.840 73 Q CB 0.084 28.798 28.738 -0.040 0.000 0.898 73 Q HN 0.199 nan 8.270 nan 0.000 0.430 74 V N 0.269 120.126 119.914 -0.095 0.000 2.358 74 V HA -0.178 3.942 4.120 0.000 0.000 0.246 74 V C 2.216 178.233 176.094 -0.128 0.000 1.047 74 V CA 1.910 64.136 62.300 -0.124 0.000 1.035 74 V CB -1.104 30.634 31.823 -0.142 0.000 0.658 74 V HN 0.520 nan 8.190 nan 0.000 0.452 75 G N -0.250 108.490 108.800 -0.100 0.000 2.440 75 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 75 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 75 G C 1.774 176.612 174.900 -0.103 0.000 1.154 75 G CA 1.109 46.164 45.100 -0.075 0.000 0.767 75 G HN 0.600 nan 8.290 nan 0.000 0.552 76 A N 0.641 123.396 122.820 -0.108 0.000 1.877 76 A HA 0.086 4.406 4.320 0.000 0.000 0.216 76 A C 2.433 179.894 177.584 -0.205 0.000 1.186 76 A CA 1.293 53.249 52.037 -0.135 0.000 0.620 76 A CB -0.457 18.480 19.000 -0.105 0.000 0.822 76 A HN 0.350 nan 8.150 nan 0.000 0.443 77 L N -0.583 120.516 121.223 -0.206 0.000 2.127 77 L HA -0.187 4.153 4.340 0.000 0.000 0.211 77 L C 2.407 179.081 176.870 -0.326 0.000 1.089 77 L CA 1.100 55.780 54.840 -0.267 0.000 0.757 77 L CB -0.481 41.405 42.059 -0.288 0.000 0.899 77 L HN 0.404 nan 8.230 nan 0.000 0.434 78 I N -0.603 119.789 120.570 -0.296 0.000 2.353 78 I HA -0.250 3.921 4.170 0.000 0.000 0.248 78 I C 2.770 178.510 176.117 -0.628 0.000 1.119 78 I CA 1.414 62.516 61.300 -0.330 0.000 1.417 78 I CB -0.246 37.651 38.000 -0.170 0.000 1.078 78 I HN 0.336 nan 8.210 nan 0.000 0.421 79 S N 0.341 115.651 115.700 -0.650 0.000 2.402 79 S HA -0.177 4.293 4.470 0.000 0.000 0.229 79 S C 1.673 175.666 174.600 -1.011 0.000 1.021 79 S CA 1.016 58.578 58.200 -1.063 0.000 0.974 79 S CB -0.434 62.533 63.200 -0.389 0.000 0.800 79 S HN 0.476 nan 8.310 nan 0.000 0.484 80 E N 0.873 120.709 120.200 -0.606 0.000 2.502 80 E HA 0.249 4.599 4.350 0.000 0.000 0.194 80 E C 1.125 177.452 176.600 -0.456 0.000 1.062 80 E CA 0.190 56.310 56.400 -0.467 0.000 0.867 80 E CB -0.322 29.188 29.700 -0.318 0.000 0.888 80 E HN 0.749 nan 8.360 nan 0.000 0.510 81 G N 1.776 110.249 108.800 -0.544 0.000 2.160 81 G HA2 -0.349 3.611 3.960 0.000 0.000 0.251 81 G HA3 -0.349 3.611 3.960 0.000 0.000 0.251 81 G C 0.719 175.414 174.900 -0.342 0.000 1.008 81 G CA 0.659 45.515 45.100 -0.406 0.000 0.724 81 G HN 0.273 nan 8.290 nan 0.000 0.514 82 K N -0.859 119.313 120.400 -0.380 0.000 2.367 82 K HA 0.334 4.654 4.320 0.000 0.000 0.194 82 K C 0.661 176.969 176.600 -0.488 0.000 1.027 82 K CA 0.193 56.209 56.287 -0.451 0.000 1.075 82 K CB 0.664 32.920 32.500 -0.408 0.000 0.845 82 K HN 0.355 nan 8.250 nan 0.000 0.529 83 I N 1.452 121.814 120.570 -0.346 0.000 2.436 83 I HA 0.096 4.266 4.170 0.000 0.000 0.289 83 I C 0.005 176.051 176.117 -0.118 0.000 1.010 83 I CA -0.187 60.971 61.300 -0.235 0.000 1.098 83 I CB 1.789 39.651 38.000 -0.229 0.000 1.266 83 I HN -0.000 nan 8.210 nan 0.000 0.434 84 D N 4.233 124.621 120.400 -0.020 0.000 2.388 84 D HA 0.132 4.772 4.640 0.000 0.000 0.208 84 D C 0.233 176.541 176.300 0.014 0.000 1.035 84 D CA 0.863 54.864 54.000 0.001 0.000 0.875 84 D CB 1.636 42.454 40.800 0.030 0.000 0.984 84 D HN 0.173 nan 8.370 nan 0.000 0.508 85 V N 1.535 121.469 119.914 0.034 0.000 2.808 85 V HA 0.334 4.454 4.120 0.000 0.000 0.308 85 V C -1.225 174.911 176.094 0.070 0.000 1.099 85 V CA -0.978 61.367 62.300 0.074 0.000 0.920 85 V CB 3.007 34.907 31.823 0.128 0.000 1.014 85 V HN -0.081 nan 8.190 nan 0.000 0.425 86 L N 5.818 127.085 121.223 0.074 0.000 2.343 86 L HA 0.663 5.003 4.340 0.000 0.000 0.278 86 L C -0.988 175.922 176.870 0.068 0.000 0.996 86 L CA -0.071 54.805 54.840 0.060 0.000 0.831 86 L CB 1.349 43.447 42.059 0.066 0.000 1.232 86 L HN 0.479 nan 8.230 nan 0.000 0.413 87 I N 6.510 127.085 120.570 0.008 0.000 2.337 87 I HA 0.270 4.440 4.170 0.000 0.000 0.285 87 I C -0.818 175.276 176.117 -0.039 0.000 1.041 87 I CA -0.068 61.162 61.300 -0.116 0.000 1.199 87 I CB 0.451 38.233 38.000 -0.363 0.000 1.370 87 I HN 0.603 nan 8.210 nan 0.000 0.470 88 F N 6.778 126.698 119.950 -0.050 0.000 2.430 88 F HA 0.458 4.985 4.527 0.000 0.000 0.362 88 F C -0.749 175.224 175.800 0.289 0.000 1.103 88 F CA -0.759 57.267 58.000 0.044 0.000 1.045 88 F CB 0.901 39.946 39.000 0.075 0.000 1.276 88 F HN 0.225 nan 8.300 nan 0.000 0.444 89 F N 7.275 127.331 119.950 0.176 0.000 2.377 89 F HA 0.133 4.660 4.527 0.000 0.000 0.360 89 F C 0.118 175.783 175.800 -0.225 0.000 1.147 89 F CA -0.898 57.045 58.000 -0.096 0.000 1.170 89 F CB 0.295 39.258 39.000 -0.062 0.000 1.339 89 F HN 0.455 nan 8.300 nan 0.000 0.552 90 W N 2.776 123.754 121.300 -0.537 0.000 2.436 90 W HA 0.330 4.990 4.660 0.000 0.000 0.347 90 W C -0.739 175.624 176.519 -0.261 0.000 1.136 90 W CA -1.143 55.703 57.345 -0.831 0.000 1.286 90 W CB 0.463 29.224 29.460 -1.166 0.000 1.253 90 W HN 0.256 nan 8.180 nan 0.000 0.617 91 D N 3.569 124.097 120.400 0.214 0.000 2.365 91 D HA 0.156 4.796 4.640 0.000 0.000 0.237 91 D C -1.294 175.006 176.300 0.001 0.000 1.190 91 D CA -2.226 51.842 54.000 0.113 0.000 0.867 91 D CB 1.359 42.364 40.800 0.342 0.000 1.050 91 D HN 0.100 nan 8.370 nan 0.000 0.491 92 P HA 0.078 nan 4.420 nan 0.000 0.253 92 P C 0.646 177.882 177.300 -0.107 0.000 1.260 92 P CA 0.189 63.054 63.100 -0.391 0.000 0.800 92 P CB 0.363 31.633 31.700 -0.716 0.000 1.162 93 L N -1.310 119.877 121.223 -0.060 0.000 3.184 93 L HA 0.333 4.673 4.340 0.000 0.000 0.283 93 L C -0.416 176.453 176.870 -0.002 0.000 1.218 93 L CA -0.017 54.799 54.840 -0.041 0.000 1.028 93 L CB 0.087 42.093 42.059 -0.089 0.000 1.400 93 L HN -0.148 nan 8.230 nan 0.000 0.591 94 N N 0.483 119.222 118.700 0.066 0.000 2.369 94 N HA 0.501 5.241 4.740 0.000 0.000 0.287 94 N C -0.449 175.135 175.510 0.122 0.000 1.067 94 N CA -0.298 52.804 53.050 0.087 0.000 0.888 94 N CB 1.948 40.513 38.487 0.129 0.000 1.616 94 N HN 0.044 nan 8.380 nan 0.000 0.482 95 A N 1.225 124.098 122.820 0.088 0.000 2.524 95 A HA 0.345 4.665 4.320 0.000 0.000 0.250 95 A C -0.014 177.612 177.584 0.069 0.000 1.078 95 A CA -0.065 52.020 52.037 0.081 0.000 0.761 95 A CB 0.117 19.149 19.000 0.054 0.000 1.012 95 A HN 0.497 nan 8.150 nan 0.000 0.500 96 V N 5.775 125.731 119.914 0.070 0.000 2.459 96 V HA 0.495 4.615 4.120 0.000 0.000 0.295 96 V C -1.346 174.761 176.094 0.021 0.000 1.029 96 V CA -1.712 60.600 62.300 0.020 0.000 0.874 96 V CB 1.797 33.622 31.823 0.004 0.000 0.985 96 V HN 0.841 nan 8.190 nan 0.000 0.438 97 P HA -0.165 nan 4.420 nan 0.000 0.217 97 P C 0.712 178.022 177.300 0.016 0.000 1.150 97 P CA 1.109 64.215 63.100 0.010 0.000 0.832 97 P CB 0.121 31.823 31.700 0.003 0.000 0.787 98 Q N 0.448 120.259 119.800 0.019 0.000 2.294 98 Q HA 0.019 4.359 4.340 0.000 0.000 0.256 98 Q C 0.616 176.650 176.000 0.056 0.000 0.907 98 Q CA 0.261 56.085 55.803 0.036 0.000 0.954 98 Q CB -0.542 28.223 28.738 0.044 0.000 1.102 98 Q HN 0.170 nan 8.270 nan 0.000 0.429 99 D N 2.107 122.532 120.400 0.043 0.000 2.182 99 D HA -0.114 4.526 4.640 0.000 0.000 0.201 99 D C -0.749 175.556 176.300 0.008 0.000 0.986 99 D CA 1.249 55.270 54.000 0.035 0.000 0.847 99 D CB -0.038 40.776 40.800 0.023 0.000 0.942 99 D HN 0.325 nan 8.370 nan 0.000 0.467 100 P HA -0.072 nan 4.420 nan 0.000 0.217 100 P C 0.559 177.863 177.300 0.007 0.000 1.151 100 P CA 1.221 64.320 63.100 -0.001 0.000 0.828 100 P CB 0.033 31.735 31.700 0.003 0.000 0.788 101 D N -0.080 120.335 120.400 0.027 0.000 2.144 101 D HA -0.109 4.531 4.640 0.000 0.000 0.199 101 D C 2.077 178.414 176.300 0.062 0.000 0.984 101 D CA 0.791 54.813 54.000 0.036 0.000 0.834 101 D CB -0.933 39.893 40.800 0.043 0.000 0.955 101 D HN -0.017 nan 8.370 nan 0.000 0.465 102 V N 0.409 120.380 119.914 0.096 0.000 2.295 102 V HA -0.230 3.890 4.120 0.000 0.000 0.246 102 V C 2.139 178.232 176.094 -0.001 0.000 1.049 102 V CA 1.561 63.949 62.300 0.148 0.000 1.024 102 V CB -0.299 31.576 31.823 0.086 0.000 0.648 102 V HN 0.051 nan 8.190 nan 0.000 0.447 103 K N 0.520 120.874 120.400 -0.077 0.000 2.097 103 K HA 0.035 4.355 4.320 0.000 0.000 0.205 103 K C 2.169 178.742 176.600 -0.045 0.000 1.050 103 K CA 1.372 57.594 56.287 -0.109 0.000 0.938 103 K CB -0.828 31.611 32.500 -0.102 0.000 0.718 103 K HN 0.452 nan 8.250 nan 0.000 0.442 104 A N 0.524 123.336 122.820 -0.014 0.000 1.902 104 A HA -0.127 4.193 4.320 0.000 0.000 0.217 104 A C 2.059 179.651 177.584 0.014 0.000 1.181 104 A CA 1.317 53.354 52.037 -0.000 0.000 0.623 104 A CB -0.587 18.416 19.000 0.004 0.000 0.818 104 A HN 0.249 nan 8.150 nan 0.000 0.443 105 L N -0.189 121.050 121.223 0.028 0.000 2.017 105 L HA -0.073 4.267 4.340 0.000 0.000 0.208 105 L C 2.255 179.164 176.870 0.064 0.000 1.073 105 L CA 1.693 56.554 54.840 0.036 0.000 0.745 105 L CB -0.561 41.512 42.059 0.023 0.000 0.894 105 L HN 0.392 nan 8.230 nan 0.000 0.432 106 L N -0.771 120.493 121.223 0.068 0.000 2.083 106 L HA -0.186 4.154 4.340 0.000 0.000 0.209 106 L C 2.791 179.674 176.870 0.022 0.000 1.083 106 L CA 1.350 56.218 54.840 0.047 0.000 0.752 106 L CB -0.574 41.457 42.059 -0.045 0.000 0.899 106 L HN 0.319 nan 8.230 nan 0.000 0.433 107 R N 0.616 121.117 120.500 0.001 0.000 2.083 107 R HA -0.174 4.166 4.340 0.000 0.000 0.237 107 R C 2.311 178.619 176.300 0.013 0.000 1.137 107 R CA 1.471 57.567 56.100 -0.007 0.000 0.951 107 R CB -0.199 30.090 30.300 -0.017 0.000 0.851 107 R HN 0.323 nan 8.270 nan 0.000 0.434 108 L N -0.021 121.234 121.223 0.053 0.000 2.093 108 L HA -0.084 4.256 4.340 0.000 0.000 0.208 108 L C 2.640 179.623 176.870 0.188 0.000 1.085 108 L CA 1.079 56.001 54.840 0.137 0.000 0.755 108 L CB -0.466 41.695 42.059 0.169 0.000 0.904 108 L HN 0.321 nan 8.230 nan 0.000 0.435 109 A N -0.469 122.424 122.820 0.122 0.000 1.969 109 A HA -0.164 4.156 4.320 0.000 0.000 0.218 109 A C 2.326 179.970 177.584 0.099 0.000 1.169 109 A CA 2.140 54.249 52.037 0.121 0.000 0.635 109 A CB -0.677 18.381 19.000 0.097 0.000 0.810 109 A HN 0.376 nan 8.150 nan 0.000 0.445 110 T N -1.046 113.540 114.554 0.054 0.000 2.770 110 T HA -0.087 4.264 4.350 0.000 0.000 0.263 110 T C 1.858 176.541 174.700 -0.028 0.000 1.039 110 T CA 1.339 63.448 62.100 0.016 0.000 1.142 110 T CB -0.447 68.418 68.868 -0.006 0.000 0.868 110 T HN 0.168 nan 8.240 nan 0.000 0.435 111 V N -0.180 119.682 119.914 -0.086 0.000 2.427 111 V HA -0.067 4.053 4.120 0.000 0.000 0.248 111 V C 1.354 177.238 176.094 -0.351 0.000 1.051 111 V CA 1.334 63.482 62.300 -0.253 0.000 1.048 111 V CB -0.433 31.163 31.823 -0.378 0.000 0.666 111 V HN 0.693 nan 8.190 nan 0.000 0.456 112 W N 0.067 121.341 121.300 -0.043 0.000 3.345 112 W HA 0.275 4.935 4.660 0.000 0.000 0.282 112 W C 1.142 177.643 176.519 -0.029 0.000 1.302 112 W CA 0.215 57.533 57.345 -0.045 0.000 1.724 112 W CB -0.533 28.891 29.460 -0.059 0.000 1.104 112 W HN 0.440 nan 8.180 nan 0.000 0.694 113 N N 1.698 120.467 118.700 0.115 0.000 2.688 113 N HA -0.227 4.513 4.740 0.000 0.000 0.258 113 N C -0.577 174.993 175.510 0.099 0.000 1.016 113 N CA 1.104 54.203 53.050 0.082 0.000 0.747 113 N CB -1.275 37.242 38.487 0.050 0.000 0.895 113 N HN 0.403 nan 8.380 nan 0.000 0.543 114 I N -2.981 117.652 120.570 0.106 0.000 2.750 114 I HA 0.750 4.920 4.170 0.000 0.000 0.308 114 I C -2.107 174.059 176.117 0.082 0.000 1.016 114 I CA -2.638 58.714 61.300 0.085 0.000 1.098 114 I CB 1.727 39.771 38.000 0.074 0.000 1.279 114 I HN -0.143 nan 8.210 nan 0.000 0.454 115 P HA 0.186 nan 4.420 nan 0.000 0.267 115 P C -0.992 176.370 177.300 0.103 0.000 1.209 115 P CA 0.047 63.208 63.100 0.102 0.000 0.763 115 P CB 0.755 32.533 31.700 0.129 0.000 0.816 116 V N 2.830 122.803 119.914 0.098 0.000 2.709 116 V HA 0.774 4.894 4.120 0.000 0.000 0.308 116 V C -0.170 175.983 176.094 0.099 0.000 1.062 116 V CA -0.854 61.507 62.300 0.103 0.000 0.901 116 V CB 2.033 33.919 31.823 0.104 0.000 1.003 116 V HN 0.586 nan 8.190 nan 0.000 0.425 117 A N 2.026 124.911 122.820 0.108 0.000 2.343 117 A HA 0.723 5.043 4.320 0.000 0.000 0.308 117 A C 0.398 178.095 177.584 0.188 0.000 1.092 117 A CA 0.139 52.239 52.037 0.105 0.000 0.751 117 A CB 1.693 20.729 19.000 0.060 0.000 1.203 117 A HN 1.038 nan 8.150 nan 0.000 0.452 118 T N -1.454 113.177 114.554 0.129 0.000 3.044 118 T HA 0.278 4.628 4.350 0.000 0.000 0.260 118 T C 0.204 174.799 174.700 -0.175 0.000 1.019 118 T CA 0.341 62.510 62.100 0.115 0.000 0.921 118 T CB -0.645 68.325 68.868 0.169 0.000 1.053 118 T HN 0.876 nan 8.240 nan 0.000 0.533 119 N N -0.921 117.616 118.700 -0.270 0.000 2.825 119 N HA 0.392 5.132 4.740 0.000 0.000 0.253 119 N C 0.470 175.635 175.510 -0.574 0.000 1.426 119 N CA -0.864 51.804 53.050 -0.637 0.000 0.851 119 N CB 1.118 39.354 38.487 -0.419 0.000 1.470 119 N HN -0.186 nan 8.380 nan 0.000 0.517 120 V N 0.118 119.651 119.914 -0.635 0.000 2.295 120 V HA -0.187 3.933 4.120 0.000 0.000 0.246 120 V C 2.484 178.564 176.094 -0.022 0.000 1.049 120 V CA 2.663 64.806 62.300 -0.262 0.000 1.024 120 V CB -1.430 30.323 31.823 -0.118 0.000 0.648 120 V HN 0.872 nan 8.190 nan 0.000 0.447 121 A N -0.141 122.658 122.820 -0.035 0.000 1.892 121 A HA -0.281 4.039 4.320 0.000 0.000 0.218 121 A C 2.395 180.046 177.584 0.111 0.000 1.188 121 A CA 2.802 54.884 52.037 0.075 0.000 0.631 121 A CB -1.077 17.900 19.000 -0.038 0.000 0.822 121 A HN 0.519 nan 8.150 nan 0.000 0.447 122 T N -0.047 114.493 114.554 -0.023 0.000 2.857 122 T HA 0.091 4.441 4.350 0.000 0.000 0.266 122 T C 2.196 176.957 174.700 0.102 0.000 1.048 122 T CA 1.324 63.423 62.100 -0.002 0.000 1.139 122 T CB -0.375 68.468 68.868 -0.042 0.000 0.874 122 T HN 0.605 nan 8.240 nan 0.000 0.455 123 A N 1.891 124.741 122.820 0.050 0.000 1.933 123 A HA -0.138 4.182 4.320 0.000 0.000 0.218 123 A C 2.120 179.862 177.584 0.262 0.000 1.175 123 A CA 1.570 53.609 52.037 0.002 0.000 0.628 123 A CB -0.536 18.173 19.000 -0.485 0.000 0.814 123 A HN 0.313 nan 8.150 nan 0.000 0.444 124 D N -0.812 119.806 120.400 0.364 0.000 2.097 124 D HA -0.098 4.542 4.640 0.000 0.000 0.197 124 D C 1.593 178.014 176.300 0.202 0.000 0.984 124 D CA 1.063 55.270 54.000 0.344 0.000 0.826 124 D CB -0.444 40.565 40.800 0.347 0.000 0.973 124 D HN 0.416 nan 8.370 nan 0.000 0.460 125 F N 0.986 120.975 119.950 0.065 0.000 2.161 125 F HA -0.089 4.438 4.527 0.000 0.000 0.300 125 F C 2.404 178.225 175.800 0.035 0.000 1.089 125 F CA 0.559 58.584 58.000 0.041 0.000 1.282 125 F CB -0.424 38.599 39.000 0.038 0.000 1.010 125 F HN -0.039 nan 8.300 nan 0.000 0.485 126 I N -0.571 120.135 120.570 0.226 0.000 2.163 126 I HA -0.279 3.891 4.170 0.000 0.000 0.240 126 I C 2.463 178.589 176.117 0.015 0.000 1.081 126 I CA 1.360 62.758 61.300 0.163 0.000 1.353 126 I CB -0.390 37.714 38.000 0.173 0.000 1.054 126 I HN 0.031 nan 8.210 nan 0.000 0.407 127 I N 0.311 120.756 120.570 -0.208 0.000 2.614 127 I HA -0.267 3.903 4.170 0.000 0.000 0.258 127 I C 1.946 177.820 176.117 -0.406 0.000 1.189 127 I CA 1.338 62.204 61.300 -0.723 0.000 1.462 127 I CB -0.020 37.536 38.000 -0.739 0.000 1.092 127 I HN 0.310 nan 8.210 nan 0.000 0.442 128 Q N -0.339 119.351 119.800 -0.183 0.000 2.403 128 Q HA 0.101 4.441 4.340 0.000 0.000 0.203 128 Q C 0.759 176.726 176.000 -0.056 0.000 0.932 128 Q CA -0.183 55.551 55.803 -0.115 0.000 0.945 128 Q CB 0.355 29.017 28.738 -0.125 0.000 1.045 128 Q HN 0.274 nan 8.270 nan 0.000 0.511 129 S N 1.655 117.359 115.700 0.006 0.000 2.564 129 S HA 0.073 4.543 4.470 0.000 0.000 0.278 129 S C -1.302 173.320 174.600 0.036 0.000 1.333 129 S CA -1.393 56.834 58.200 0.045 0.000 1.048 129 S CB 0.736 64.015 63.200 0.132 0.000 0.900 129 S HN 0.145 nan 8.310 nan 0.000 0.505 130 P HA -0.112 nan 4.420 nan 0.000 0.220 130 P C 0.333 177.540 177.300 -0.156 0.000 1.148 130 P CA 1.299 64.297 63.100 -0.170 0.000 0.803 130 P CB -0.035 31.470 31.700 -0.325 0.000 0.782 131 H N -2.446 116.695 119.070 0.118 0.000 2.517 131 H HA 0.167 4.723 4.556 0.000 0.000 0.282 131 H C 1.405 176.800 175.328 0.112 0.000 1.023 131 H CA -0.549 55.558 56.048 0.099 0.000 1.169 131 H CB -0.714 29.089 29.762 0.067 0.000 1.454 131 H HN 0.102 nan 8.280 nan 0.000 0.556 132 F N 2.673 122.690 119.950 0.111 0.000 2.202 132 F HA -0.227 4.300 4.527 0.000 0.000 0.301 132 F C 1.924 177.790 175.800 0.111 0.000 1.082 132 F CA 1.750 59.797 58.000 0.077 0.000 1.313 132 F CB -0.367 38.655 39.000 0.036 0.000 1.024 132 F HN 0.267 nan 8.300 nan 0.000 0.495 133 N N -0.515 118.305 118.700 0.201 0.000 2.251 133 N HA 0.166 4.906 4.740 0.000 0.000 0.217 133 N C -0.277 175.297 175.510 0.108 0.000 1.124 133 N CA 0.254 53.414 53.050 0.183 0.000 0.843 133 N CB -0.423 38.212 38.487 0.246 0.000 1.024 133 N HN 0.176 nan 8.380 nan 0.000 0.501 134 D N -0.881 119.574 120.400 0.092 0.000 2.414 134 D HA 0.627 5.267 4.640 0.000 0.000 0.241 134 D C -0.336 175.971 176.300 0.012 0.000 1.008 134 D CA -0.334 53.708 54.000 0.070 0.000 1.001 134 D CB 1.781 42.654 40.800 0.122 0.000 1.277 134 D HN 0.334 nan 8.370 nan 0.000 0.538 135 A N 0.388 123.204 122.820 -0.007 0.000 2.401 135 A HA 0.495 4.815 4.320 0.000 0.000 0.259 135 A C -0.328 177.231 177.584 -0.042 0.000 1.103 135 A CA -0.207 51.818 52.037 -0.020 0.000 0.789 135 A CB 0.305 19.296 19.000 -0.015 0.000 1.035 135 A HN 0.267 nan 8.150 nan 0.000 0.491 136 V N 3.530 123.425 119.914 -0.031 0.000 2.623 136 V HA 0.260 4.381 4.120 0.000 0.000 0.304 136 V C -0.921 175.164 176.094 -0.014 0.000 1.054 136 V CA -1.010 61.269 62.300 -0.034 0.000 0.882 136 V CB 1.963 33.779 31.823 -0.011 0.000 1.002 136 V HN 0.904 nan 8.190 nan 0.000 0.424 137 D N 5.091 125.481 120.400 -0.016 0.000 2.308 137 D HA 0.535 5.175 4.640 0.000 0.000 0.251 137 D C -0.100 176.208 176.300 0.013 0.000 1.127 137 D CA 0.259 54.259 54.000 0.000 0.000 0.876 137 D CB 2.033 42.831 40.800 -0.003 0.000 1.176 137 D HN 0.636 nan 8.370 nan 0.000 0.446 138 I N -1.839 118.746 120.570 0.025 0.000 2.892 138 I HA 0.471 4.641 4.170 0.000 0.000 0.306 138 I C -0.901 175.242 176.117 0.042 0.000 1.078 138 I CA -1.197 60.125 61.300 0.036 0.000 1.032 138 I CB 1.830 39.859 38.000 0.048 0.000 1.229 138 I HN 0.001 nan 8.210 nan 0.000 0.435 139 L N 4.986 126.232 121.223 0.038 0.000 2.276 139 L HA 0.588 4.928 4.340 0.000 0.000 0.286 139 L C -0.288 176.608 176.870 0.043 0.000 1.061 139 L CA -0.589 54.271 54.840 0.034 0.000 0.807 139 L CB 1.296 43.365 42.059 0.017 0.000 1.177 139 L HN 0.602 nan 8.230 nan 0.000 0.429 140 I N 1.560 122.165 120.570 0.059 0.000 2.934 140 I HA 0.644 4.814 4.170 0.000 0.000 0.306 140 I C -2.643 173.475 176.117 0.003 0.000 1.110 140 I CA -2.672 58.671 61.300 0.073 0.000 1.019 140 I CB 2.296 40.451 38.000 0.259 0.000 1.227 140 I HN 0.264 nan 8.210 nan 0.000 0.434 141 P HA -0.008 nan 4.420 nan 0.000 0.269 141 P C -1.003 176.302 177.300 0.009 0.000 1.209 141 P CA 0.191 63.194 63.100 -0.162 0.000 0.776 141 P CB 0.661 32.111 31.700 -0.417 0.000 0.876 142 D N 2.124 122.557 120.400 0.055 0.000 2.468 142 D HA -0.001 4.639 4.640 0.000 0.000 0.218 142 D C 0.908 177.321 176.300 0.189 0.000 1.155 142 D CA -0.494 53.583 54.000 0.128 0.000 0.924 142 D CB -0.231 40.621 40.800 0.087 0.000 1.029 142 D HN 0.265 nan 8.370 nan 0.000 0.515 143 Y N 3.509 123.890 120.300 0.134 0.000 2.128 143 Y HA -0.280 4.270 4.550 0.000 0.000 0.284 143 Y C 2.247 178.267 175.900 0.201 0.000 1.154 143 Y CA 2.303 60.514 58.100 0.185 0.000 1.149 143 Y CB -0.048 38.543 38.460 0.219 0.000 0.976 143 Y HN 0.498 nan 8.280 nan 0.000 0.505 144 Q N 0.231 120.117 119.800 0.144 0.000 2.029 144 Q HA -0.315 4.025 4.340 0.000 0.000 0.209 144 Q C 2.323 178.300 176.000 -0.039 0.000 0.999 144 Q CA 2.672 58.493 55.803 0.030 0.000 0.857 144 Q CB -0.277 28.507 28.738 0.077 0.000 0.926 144 Q HN 0.502 nan 8.270 nan 0.000 0.415 145 R N -0.936 119.571 120.500 0.012 0.000 2.115 145 R HA -0.158 4.182 4.340 0.000 0.000 0.230 145 R C 2.296 178.577 176.300 -0.032 0.000 1.111 145 R CA 1.314 57.409 56.100 -0.008 0.000 0.976 145 R CB -0.459 29.853 30.300 0.020 0.000 0.870 145 R HN 0.434 nan 8.270 nan 0.000 0.445 146 Y N 1.447 121.669 120.300 -0.130 0.000 2.097 146 Y HA -0.259 4.291 4.550 0.000 0.000 0.282 146 Y C 2.057 177.828 175.900 -0.214 0.000 1.152 146 Y CA 1.594 59.604 58.100 -0.149 0.000 1.136 146 Y CB -0.402 37.979 38.460 -0.131 0.000 0.975 146 Y HN -0.008 nan 8.280 nan 0.000 0.498 147 L N 0.757 121.748 121.223 -0.385 0.000 2.093 147 L HA -0.038 4.302 4.340 0.000 0.000 0.208 147 L C 2.454 179.148 176.870 -0.294 0.000 1.085 147 L CA 2.029 56.604 54.840 -0.442 0.000 0.755 147 L CB -1.298 40.452 42.059 -0.517 0.000 0.904 147 L HN 0.313 nan 8.230 nan 0.000 0.435 148 A N -0.619 122.074 122.820 -0.211 0.000 1.908 148 A HA -0.260 4.060 4.320 0.000 0.000 0.218 148 A C 1.919 179.415 177.584 -0.147 0.000 1.181 148 A CA 2.100 54.053 52.037 -0.139 0.000 0.627 148 A CB -0.957 17.988 19.000 -0.091 0.000 0.818 148 A HN 0.532 nan 8.150 nan 0.000 0.445 149 D N -1.043 119.248 120.400 -0.182 0.000 2.310 149 D HA -0.048 4.592 4.640 0.000 0.000 0.212 149 D C 2.097 178.275 176.300 -0.202 0.000 0.965 149 D CA 0.552 54.450 54.000 -0.170 0.000 0.879 149 D CB -0.067 40.632 40.800 -0.169 0.000 0.921 149 D HN 0.293 nan 8.370 nan 0.000 0.510 150 R N -0.188 120.147 120.500 -0.274 0.000 2.161 150 R HA 0.152 4.492 4.340 0.000 0.000 0.213 150 R C 1.270 177.480 176.300 -0.150 0.000 1.055 150 R CA 0.303 56.253 56.100 -0.250 0.000 0.996 150 R CB -0.044 30.048 30.300 -0.346 0.000 0.901 150 R HN 0.281 nan 8.270 nan 0.000 0.456 151 L N 1.032 122.176 121.223 -0.131 0.000 2.737 151 L HA 0.168 4.508 4.340 0.000 0.000 0.236 151 L C 0.232 177.060 176.870 -0.069 0.000 1.219 151 L CA 0.255 55.044 54.840 -0.085 0.000 1.021 151 L CB -0.051 41.964 42.059 -0.074 0.000 1.291 151 L HN -0.072 nan 8.230 nan 0.000 0.470 152 K N 0.000 120.355 120.400 -0.075 0.000 2.780 152 K HA 0.000 4.320 4.320 0.000 0.000 0.191 152 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 152 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543