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 3qd5_1_B DATA FIRST_RESID 4 DATA SEQUENCE TPLPPLRLAI ACDDAGVSYK EALKAHLSDN PLVSSITDVG VTSTTDKTAY DATA SEQUENCE PHVAIQAAQL IKDGKVDRAL MIXGTGLGVA ISANKVPGIR AVTAHDTFSV DATA SEQUENCE ERAILSNDAQ VLCFGQRVIG IELAKRLAGE WLTYRFDQKS ASAQKVQAIS DATA SEQUENCE DYEKKFVEVN 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.686 174.700 -0.024 0.000 1.109 4 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 4 T CB 0.000 68.849 68.868 -0.031 0.000 0.612 5 P HA 0.251 nan 4.420 nan 0.000 0.223 5 P C 0.176 177.460 177.300 -0.026 0.000 1.151 5 P CA 0.339 63.426 63.100 -0.022 0.000 0.787 5 P CB 0.239 31.927 31.700 -0.020 0.000 0.788 6 L N 0.353 121.556 121.223 -0.034 0.000 2.331 6 L HA 0.440 4.780 4.340 0.001 0.000 0.275 6 L C -2.475 174.371 176.870 -0.040 0.000 1.022 6 L CA -2.682 52.135 54.840 -0.039 0.000 0.812 6 L CB 1.497 43.525 42.059 -0.052 0.000 1.257 6 L HN -0.314 nan 8.230 nan 0.000 0.435 7 P HA 0.109 nan 4.420 nan 0.000 0.268 7 P C -2.427 174.844 177.300 -0.050 0.000 1.205 7 P CA -0.809 62.269 63.100 -0.038 0.000 0.771 7 P CB -0.101 31.579 31.700 -0.034 0.000 0.858 8 P HA 0.141 nan 4.420 nan 0.000 0.272 8 P C -0.718 176.546 177.300 -0.059 0.000 1.230 8 P CA 0.229 63.298 63.100 -0.052 0.000 0.788 8 P CB 0.774 32.451 31.700 -0.039 0.000 0.949 9 L N 1.762 122.940 121.223 -0.074 0.000 2.334 9 L HA 0.476 4.816 4.340 0.001 0.000 0.273 9 L C 1.005 177.841 176.870 -0.057 0.000 1.013 9 L CA -1.007 53.782 54.840 -0.085 0.000 0.816 9 L CB 1.594 43.563 42.059 -0.150 0.000 1.278 9 L HN 0.262 nan 8.230 nan 0.000 0.431 10 R N 2.703 123.178 120.500 -0.043 0.000 2.308 10 R HA 0.615 4.955 4.340 0.001 0.000 0.305 10 R C -1.076 175.217 176.300 -0.011 0.000 1.053 10 R CA -0.361 55.728 56.100 -0.019 0.000 0.957 10 R CB 0.823 31.116 30.300 -0.011 0.000 1.022 10 R HN 0.429 nan 8.270 nan 0.000 0.461 11 L N 1.837 123.069 121.223 0.016 0.000 2.346 11 L HA 0.656 4.996 4.340 0.001 0.000 0.274 11 L C -0.096 176.810 176.870 0.060 0.000 1.007 11 L CA -1.112 53.760 54.840 0.053 0.000 0.818 11 L CB 2.029 44.145 42.059 0.095 0.000 1.284 11 L HN 0.651 nan 8.230 nan 0.000 0.424 12 A N 3.239 126.104 122.820 0.074 0.000 2.303 12 A HA 0.792 5.113 4.320 0.001 0.000 0.317 12 A C -0.868 176.764 177.584 0.080 0.000 1.149 12 A CA -0.409 51.668 52.037 0.066 0.000 0.822 12 A CB 1.285 20.317 19.000 0.054 0.000 1.131 12 A HN 0.704 nan 8.150 nan 0.000 0.493 13 I N 0.560 121.169 120.570 0.066 0.000 2.608 13 I HA 0.741 4.911 4.170 0.001 0.000 0.295 13 I C -0.245 175.902 176.117 0.051 0.000 1.049 13 I CA -0.436 60.901 61.300 0.061 0.000 1.063 13 I CB 1.974 40.018 38.000 0.073 0.000 1.248 13 I HN 0.855 nan 8.210 nan 0.000 0.424 14 A N 5.533 128.379 122.820 0.043 0.000 2.572 14 A HA 0.876 5.196 4.320 0.001 0.000 0.295 14 A C -1.315 176.298 177.584 0.048 0.000 1.072 14 A CA -0.423 51.642 52.037 0.046 0.000 0.691 14 A CB 1.274 20.300 19.000 0.043 0.000 1.291 14 A HN 1.104 nan 8.150 nan 0.000 0.404 15 C N 0.567 119.901 119.300 0.057 0.000 3.285 15 C HA 0.835 5.296 4.460 0.001 0.000 0.325 15 C C -0.720 174.311 174.990 0.068 0.000 1.304 15 C CA -0.416 58.637 59.018 0.059 0.000 1.319 15 C CB 1.022 28.799 27.740 0.062 0.000 1.640 15 C HN 1.133 nan 8.230 nan 0.000 0.477 16 D N 0.801 121.246 120.400 0.074 0.000 2.511 16 D HA 0.250 4.890 4.640 0.001 0.000 0.276 16 D C 0.969 177.301 176.300 0.053 0.000 1.220 16 D CA 0.320 54.369 54.000 0.082 0.000 1.077 16 D CB 0.236 41.114 40.800 0.130 0.000 1.126 16 D HN 0.730 nan 8.370 nan 0.000 0.583 17 D N -0.591 119.839 120.400 0.050 0.000 2.221 17 D HA -0.166 4.474 4.640 0.001 0.000 0.204 17 D C 1.630 177.938 176.300 0.013 0.000 0.982 17 D CA 1.634 55.653 54.000 0.031 0.000 0.857 17 D CB -0.806 40.012 40.800 0.030 0.000 0.934 17 D HN 0.430 nan 8.370 nan 0.000 0.475 18 A N 0.052 122.876 122.820 0.006 0.000 2.206 18 A HA 0.340 4.660 4.320 0.001 0.000 0.211 18 A C 2.102 179.648 177.584 -0.065 0.000 1.158 18 A CA 0.955 52.973 52.037 -0.031 0.000 0.761 18 A CB -0.431 18.548 19.000 -0.035 0.000 0.801 18 A HN 0.391 nan 8.150 nan 0.000 0.473 19 G N -1.499 107.285 108.800 -0.026 0.000 3.377 19 G HA2 0.321 4.281 3.960 0.001 0.000 0.257 19 G HA3 0.321 4.281 3.960 0.001 0.000 0.257 19 G C 0.947 175.870 174.900 0.037 0.000 1.038 19 G CA 0.671 45.760 45.100 -0.019 0.000 0.809 19 G HN 0.143 nan 8.290 nan 0.000 0.526 20 V N 1.951 121.885 119.914 0.033 0.000 2.270 20 V HA -0.202 3.918 4.120 0.001 0.000 0.245 20 V C 3.201 179.349 176.094 0.091 0.000 1.043 20 V CA 2.587 64.922 62.300 0.058 0.000 1.014 20 V CB -0.468 31.380 31.823 0.043 0.000 0.645 20 V HN 0.559 nan 8.190 nan 0.000 0.447 21 S N -0.793 114.965 115.700 0.096 0.000 2.382 21 S HA -0.229 4.241 4.470 0.001 0.000 0.228 21 S C 2.046 176.795 174.600 0.249 0.000 1.027 21 S CA 1.537 59.824 58.200 0.145 0.000 0.991 21 S CB -0.691 62.591 63.200 0.136 0.000 0.823 21 S HN 0.514 nan 8.310 nan 0.000 0.469 22 Y N 2.231 122.546 120.300 0.025 0.000 2.220 22 Y HA 0.158 4.708 4.550 0.001 0.000 0.291 22 Y C 2.571 178.507 175.900 0.060 0.000 1.129 22 Y CA 0.493 58.613 58.100 0.032 0.000 1.161 22 Y CB -0.686 37.796 38.460 0.036 0.000 0.997 22 Y HN 0.307 nan 8.280 nan 0.000 0.522 23 K N 0.716 121.255 120.400 0.231 0.000 2.032 23 K HA -0.246 4.075 4.320 0.001 0.000 0.209 23 K C 1.790 178.463 176.600 0.122 0.000 1.048 23 K CA 2.067 58.448 56.287 0.156 0.000 0.927 23 K CB -0.113 32.457 32.500 0.116 0.000 0.712 23 K HN 0.408 nan 8.250 nan 0.000 0.441 24 E N -0.018 120.247 120.200 0.108 0.000 2.038 24 E HA -0.214 4.136 4.350 0.001 0.000 0.195 24 E C 2.039 178.685 176.600 0.076 0.000 1.000 24 E CA 1.226 57.676 56.400 0.082 0.000 0.803 24 E CB -0.206 29.536 29.700 0.070 0.000 0.750 24 E HN 0.433 nan 8.360 nan 0.000 0.448 25 A N 1.289 124.150 122.820 0.069 0.000 1.883 25 A HA -0.199 4.121 4.320 0.001 0.000 0.217 25 A C 2.243 179.865 177.584 0.063 0.000 1.186 25 A CA 1.319 53.376 52.037 0.033 0.000 0.624 25 A CB -0.766 18.209 19.000 -0.043 0.000 0.822 25 A HN 0.136 nan 8.150 nan 0.000 0.444 26 L N -0.806 120.469 121.223 0.088 0.000 2.046 26 L HA -0.195 4.146 4.340 0.001 0.000 0.208 26 L C 2.667 179.635 176.870 0.163 0.000 1.077 26 L CA 1.841 56.771 54.840 0.151 0.000 0.747 26 L CB -0.428 41.740 42.059 0.182 0.000 0.896 26 L HN 0.420 nan 8.230 nan 0.000 0.432 27 K N 0.284 120.757 120.400 0.123 0.000 2.032 27 K HA -0.234 4.087 4.320 0.001 0.000 0.209 27 K C 2.146 178.800 176.600 0.089 0.000 1.048 27 K CA 1.602 57.949 56.287 0.099 0.000 0.927 27 K CB -0.142 32.406 32.500 0.080 0.000 0.712 27 K HN 0.293 nan 8.250 nan 0.000 0.441 28 A N 0.463 123.336 122.820 0.089 0.000 1.908 28 A HA -0.241 4.080 4.320 0.001 0.000 0.218 28 A C 1.966 179.612 177.584 0.103 0.000 1.181 28 A CA 2.103 54.188 52.037 0.080 0.000 0.627 28 A CB -0.906 18.137 19.000 0.070 0.000 0.818 28 A HN 0.593 nan 8.150 nan 0.000 0.445 29 H N -0.312 118.774 119.070 0.027 0.000 2.357 29 H HA 0.056 4.612 4.556 0.001 0.000 0.301 29 H C 1.657 177.008 175.328 0.039 0.000 1.082 29 H CA 1.902 57.965 56.048 0.025 0.000 1.342 29 H CB -0.227 29.546 29.762 0.019 0.000 1.389 29 H HN 0.360 nan 8.280 nan 0.000 0.511 30 L N -0.003 121.228 121.223 0.012 0.000 2.240 30 L HA -0.071 4.269 4.340 0.001 0.000 0.211 30 L C 2.590 179.443 176.870 -0.028 0.000 1.106 30 L CA 0.996 55.816 54.840 -0.033 0.000 0.793 30 L CB -0.397 41.707 42.059 0.075 0.000 0.927 30 L HN 0.409 nan 8.230 nan 0.000 0.446 31 S N -1.343 114.357 115.700 0.001 0.000 2.442 31 S HA -0.158 4.313 4.470 0.001 0.000 0.236 31 S C 1.287 175.876 174.600 -0.019 0.000 1.007 31 S CA 1.131 59.332 58.200 0.001 0.000 0.965 31 S CB -0.260 62.951 63.200 0.017 0.000 0.773 31 S HN 0.353 nan 8.310 nan 0.000 0.504 32 D N 1.464 121.838 120.400 -0.043 0.000 2.339 32 D HA 0.180 4.821 4.640 0.001 0.000 0.217 32 D C -0.001 176.255 176.300 -0.073 0.000 1.050 32 D CA 0.109 54.079 54.000 -0.050 0.000 0.856 32 D CB -0.271 40.502 40.800 -0.046 0.000 0.922 32 D HN 0.371 nan 8.370 nan 0.000 0.518 33 N N 1.508 120.155 118.700 -0.088 0.000 2.419 33 N HA 0.084 4.824 4.740 0.001 0.000 0.264 33 N C -1.811 173.666 175.510 -0.055 0.000 1.031 33 N CA -1.552 51.444 53.050 -0.091 0.000 0.951 33 N CB 2.145 40.564 38.487 -0.114 0.000 1.101 33 N HN -0.137 nan 8.380 nan 0.000 0.488 34 P HA -0.017 nan 4.420 nan 0.000 0.234 34 P C 1.083 178.359 177.300 -0.040 0.000 1.167 34 P CA 0.647 63.724 63.100 -0.038 0.000 0.763 34 P CB 0.440 32.120 31.700 -0.033 0.000 0.835 35 L N -0.896 120.298 121.223 -0.048 0.000 2.599 35 L HA 0.082 4.423 4.340 0.001 0.000 0.230 35 L C 0.556 177.393 176.870 -0.054 0.000 1.141 35 L CA 0.117 54.923 54.840 -0.056 0.000 0.877 35 L CB -0.001 42.017 42.059 -0.069 0.000 1.009 35 L HN -0.231 nan 8.230 nan 0.000 0.447 36 V N -0.474 119.417 119.914 -0.039 0.000 2.384 36 V HA 0.125 4.246 4.120 0.001 0.000 0.287 36 V C 1.011 177.092 176.094 -0.021 0.000 1.020 36 V CA 0.033 62.317 62.300 -0.027 0.000 0.850 36 V CB 1.619 33.438 31.823 -0.007 0.000 0.987 36 V HN 0.253 nan 8.190 nan 0.000 0.436 37 S N 2.439 118.127 115.700 -0.021 0.000 2.486 37 S HA 0.178 4.648 4.470 0.001 0.000 0.220 37 S C 0.624 175.220 174.600 -0.006 0.000 1.011 37 S CA 0.397 58.588 58.200 -0.015 0.000 0.921 37 S CB 0.177 63.366 63.200 -0.018 0.000 0.785 37 S HN 1.112 nan 8.310 nan 0.000 0.517 38 S N -0.105 115.595 115.700 -0.001 0.000 2.565 38 S HA 0.666 5.136 4.470 0.001 0.000 0.274 38 S C -1.466 173.144 174.600 0.018 0.000 1.144 38 S CA -1.111 57.094 58.200 0.007 0.000 0.849 38 S CB 0.602 63.805 63.200 0.006 0.000 1.103 38 S HN 0.292 nan 8.310 nan 0.000 0.455 39 I N 1.698 122.282 120.570 0.024 0.000 2.447 39 I HA 0.421 4.591 4.170 0.001 0.000 0.287 39 I C -0.644 175.493 176.117 0.034 0.000 1.023 39 I CA -0.477 60.845 61.300 0.037 0.000 1.083 39 I CB 2.458 40.486 38.000 0.046 0.000 1.245 39 I HN 0.692 nan 8.210 nan 0.000 0.434 40 T N 3.649 118.225 114.554 0.037 0.000 2.770 40 T HA 0.170 4.521 4.350 0.001 0.000 0.297 40 T C -0.506 174.217 174.700 0.039 0.000 0.997 40 T CA -0.352 61.768 62.100 0.033 0.000 0.949 40 T CB 0.786 69.671 68.868 0.029 0.000 0.941 40 T HN 0.392 nan 8.240 nan 0.000 0.457 41 D N 3.235 123.657 120.400 0.038 0.000 2.396 41 D HA 0.149 4.790 4.640 0.001 0.000 0.225 41 D C 1.302 177.624 176.300 0.037 0.000 1.121 41 D CA -0.727 53.298 54.000 0.041 0.000 0.853 41 D CB 1.198 42.023 40.800 0.041 0.000 1.043 41 D HN 0.359 nan 8.370 nan 0.000 0.500 42 V N 2.088 122.025 119.914 0.039 0.000 3.573 42 V HA 0.418 4.539 4.120 0.001 0.000 0.270 42 V C 1.039 177.156 176.094 0.038 0.000 1.221 42 V CA 0.771 63.093 62.300 0.037 0.000 1.163 42 V CB -1.019 30.827 31.823 0.039 0.000 0.847 42 V HN 0.731 nan 8.190 nan 0.000 0.468 43 G N 0.066 108.891 108.800 0.041 0.000 2.631 43 G HA2 0.029 3.990 3.960 0.001 0.000 0.504 43 G HA3 0.029 3.990 3.960 0.001 0.000 0.504 43 G C -0.365 174.564 174.900 0.050 0.000 1.306 43 G CA -0.113 45.012 45.100 0.042 0.000 0.897 43 G HN 1.646 nan 8.290 nan 0.000 0.520 44 V N -2.546 117.398 119.914 0.051 0.000 3.319 44 V HA 0.758 4.879 4.120 0.001 0.000 0.303 44 V C 1.537 177.655 176.094 0.040 0.000 1.094 44 V CA 1.371 63.697 62.300 0.043 0.000 1.106 44 V CB 1.293 33.141 31.823 0.043 0.000 1.099 44 V HN 2.195 nan 8.190 nan 0.000 0.476 45 T N -2.029 112.545 114.554 0.034 0.000 3.084 45 T HA 0.388 4.739 4.350 0.001 0.000 0.270 45 T C 0.468 175.186 174.700 0.031 0.000 1.008 45 T CA 0.449 62.569 62.100 0.033 0.000 0.900 45 T CB -0.196 68.690 68.868 0.029 0.000 1.084 45 T HN 1.231 nan 8.240 nan 0.000 0.538 46 S N 0.589 116.306 115.700 0.029 0.000 2.537 46 S HA 0.434 4.905 4.470 0.001 0.000 0.270 46 S C 0.979 175.594 174.600 0.025 0.000 1.142 46 S CA 0.043 58.258 58.200 0.025 0.000 0.870 46 S CB 1.541 64.753 63.200 0.021 0.000 1.112 46 S HN 0.338 nan 8.310 nan 0.000 0.466 47 T N 0.209 114.776 114.554 0.022 0.000 3.051 47 T HA -0.072 4.278 4.350 0.001 0.000 0.269 47 T C 1.839 176.550 174.700 0.017 0.000 1.127 47 T CA 1.730 63.842 62.100 0.019 0.000 1.107 47 T CB -1.081 67.796 68.868 0.014 0.000 0.898 47 T HN 0.836 nan 8.240 nan 0.000 0.517 48 T N -1.027 113.537 114.554 0.017 0.000 2.995 48 T HA -0.035 4.315 4.350 0.001 0.000 0.269 48 T C 0.743 175.452 174.700 0.016 0.000 1.091 48 T CA 0.502 62.611 62.100 0.014 0.000 1.128 48 T CB -0.455 68.420 68.868 0.012 0.000 0.891 48 T HN 0.339 nan 8.240 nan 0.000 0.492 49 D N 1.631 122.042 120.400 0.020 0.000 2.365 49 D HA 0.176 4.816 4.640 0.001 0.000 0.237 49 D C 0.442 176.759 176.300 0.028 0.000 1.190 49 D CA -0.414 53.599 54.000 0.021 0.000 0.867 49 D CB 0.864 41.678 40.800 0.023 0.000 1.050 49 D HN 0.006 nan 8.370 nan 0.000 0.491 50 K N 2.292 122.707 120.400 0.025 0.000 2.504 50 K HA 0.080 4.401 4.320 0.001 0.000 0.199 50 K C 0.215 176.840 176.600 0.041 0.000 1.028 50 K CA -0.098 56.208 56.287 0.031 0.000 1.164 50 K CB -0.546 31.967 32.500 0.023 0.000 0.877 50 K HN 0.339 nan 8.250 nan 0.000 0.508 51 T N 2.330 116.912 114.554 0.048 0.000 2.849 51 T HA 0.059 4.409 4.350 0.001 0.000 0.289 51 T C 0.503 175.260 174.700 0.096 0.000 1.010 51 T CA 0.015 62.163 62.100 0.080 0.000 1.161 51 T CB 0.431 69.343 68.868 0.073 0.000 0.989 51 T HN 0.279 nan 8.240 nan 0.000 0.523 52 A N 3.571 126.461 122.820 0.116 0.000 2.462 52 A HA 0.344 4.665 4.320 0.001 0.000 0.243 52 A C 1.237 178.724 177.584 -0.161 0.000 1.076 52 A CA -0.544 51.444 52.037 -0.082 0.000 0.773 52 A CB -0.171 18.679 19.000 -0.251 0.000 1.010 52 A HN 1.015 nan 8.150 nan 0.000 0.493 53 Y N 1.744 122.019 120.300 -0.041 0.000 2.181 53 Y HA -0.132 4.418 4.550 0.000 0.000 0.284 53 Y C -1.136 174.710 175.900 -0.089 0.000 1.179 53 Y CA 1.748 59.820 58.100 -0.046 0.000 1.179 53 Y CB -2.197 36.240 38.460 -0.039 0.000 0.973 53 Y HN 0.495 nan 8.280 nan 0.000 0.519 54 P HA -0.161 nan 4.420 nan 0.000 0.216 54 P C 1.247 178.424 177.300 -0.204 0.000 1.150 54 P CA 2.325 65.237 63.100 -0.313 0.000 0.837 54 P CB -0.153 31.231 31.700 -0.527 0.000 0.786 55 H N -0.602 118.424 119.070 -0.074 0.000 2.319 55 H HA -0.090 4.467 4.556 0.001 0.000 0.299 55 H C 1.983 177.308 175.328 -0.004 0.000 1.092 55 H CA 1.966 57.992 56.048 -0.037 0.000 1.302 55 H CB -1.354 28.382 29.762 -0.043 0.000 1.373 55 H HN 0.086 nan 8.280 nan 0.000 0.497 56 V N -0.543 119.444 119.914 0.123 0.000 2.427 56 V HA -0.018 4.103 4.120 0.001 0.000 0.248 56 V C 2.651 178.786 176.094 0.069 0.000 1.051 56 V CA 1.500 63.853 62.300 0.090 0.000 1.048 56 V CB -1.202 30.672 31.823 0.085 0.000 0.666 56 V HN 0.366 nan 8.190 nan 0.000 0.456 57 A N 0.896 123.757 122.820 0.069 0.000 1.898 57 A HA -0.024 4.296 4.320 0.001 0.000 0.216 57 A C 2.201 179.809 177.584 0.040 0.000 1.181 57 A CA 2.115 54.185 52.037 0.055 0.000 0.620 57 A CB -0.669 18.374 19.000 0.073 0.000 0.819 57 A HN 0.567 nan 8.150 nan 0.000 0.442 58 I N -0.486 120.107 120.570 0.037 0.000 2.315 58 I HA -0.259 3.912 4.170 0.001 0.000 0.248 58 I C 3.300 179.439 176.117 0.037 0.000 1.117 58 I CA 1.432 62.751 61.300 0.032 0.000 1.404 58 I CB -0.556 37.461 38.000 0.027 0.000 1.071 58 I HN 0.530 nan 8.210 nan 0.000 0.419 59 Q N 0.850 120.678 119.800 0.047 0.000 2.050 59 Q HA -0.179 4.161 4.340 0.001 0.000 0.202 59 Q C 2.442 178.462 176.000 0.035 0.000 0.980 59 Q CA 2.021 57.849 55.803 0.040 0.000 0.840 59 Q CB -1.214 27.550 28.738 0.044 0.000 0.898 59 Q HN 0.633 nan 8.270 nan 0.000 0.424 60 A N 0.766 123.609 122.820 0.038 0.000 1.898 60 A HA 0.258 4.578 4.320 0.001 0.000 0.216 60 A C 2.738 180.342 177.584 0.033 0.000 1.181 60 A CA 2.186 54.244 52.037 0.036 0.000 0.620 60 A CB -0.834 18.189 19.000 0.038 0.000 0.819 60 A HN 1.159 nan 8.150 nan 0.000 0.442 61 A N -0.692 122.146 122.820 0.029 0.000 1.933 61 A HA -0.202 4.119 4.320 0.001 0.000 0.218 61 A C 2.093 179.690 177.584 0.022 0.000 1.175 61 A CA 1.610 53.662 52.037 0.024 0.000 0.628 61 A CB -0.546 18.466 19.000 0.019 0.000 0.814 61 A HN 0.652 nan 8.150 nan 0.000 0.444 62 Q N -0.434 119.379 119.800 0.022 0.000 2.170 62 Q HA -0.079 4.262 4.340 0.001 0.000 0.203 62 Q C 1.983 177.994 176.000 0.018 0.000 0.976 62 Q CA 1.206 57.021 55.803 0.019 0.000 0.858 62 Q CB -0.347 28.403 28.738 0.019 0.000 0.907 62 Q HN 0.694 nan 8.270 nan 0.000 0.433 63 L N 0.178 121.414 121.223 0.021 0.000 2.042 63 L HA -0.231 4.110 4.340 0.001 0.000 0.210 63 L C 2.228 179.109 176.870 0.017 0.000 1.076 63 L CA 1.108 55.960 54.840 0.019 0.000 0.749 63 L CB -0.434 41.639 42.059 0.023 0.000 0.893 63 L HN 0.267 nan 8.230 nan 0.000 0.432 64 I N -0.310 120.272 120.570 0.019 0.000 2.202 64 I HA -0.295 3.875 4.170 0.001 0.000 0.242 64 I C 2.663 178.787 176.117 0.011 0.000 1.091 64 I CA 1.266 62.575 61.300 0.015 0.000 1.368 64 I CB -0.315 37.696 38.000 0.018 0.000 1.058 64 I HN 0.178 nan 8.210 nan 0.000 0.410 65 K N 0.864 121.272 120.400 0.013 0.000 2.074 65 K HA -0.223 4.097 4.320 0.001 0.000 0.209 65 K C 1.008 177.614 176.600 0.010 0.000 1.048 65 K CA 1.837 58.131 56.287 0.011 0.000 0.926 65 K CB 0.005 32.513 32.500 0.013 0.000 0.713 65 K HN 0.235 nan 8.250 nan 0.000 0.444 66 D N -0.896 119.510 120.400 0.011 0.000 2.328 66 D HA 0.092 4.733 4.640 0.001 0.000 0.226 66 D C 0.665 176.969 176.300 0.008 0.000 1.066 66 D CA 0.823 54.829 54.000 0.009 0.000 0.861 66 D CB 0.479 41.285 40.800 0.010 0.000 0.912 66 D HN 0.466 nan 8.370 nan 0.000 0.521 67 G N 1.331 110.135 108.800 0.007 0.000 2.168 67 G HA2 -0.348 3.612 3.960 0.001 0.000 0.257 67 G HA3 -0.348 3.612 3.960 0.001 0.000 0.257 67 G C 1.373 176.275 174.900 0.004 0.000 0.997 67 G CA 0.382 45.485 45.100 0.005 0.000 0.708 67 G HN 0.226 nan 8.290 nan 0.000 0.520 68 K N -0.653 119.750 120.400 0.007 0.000 2.137 68 K HA 0.280 4.601 4.320 0.001 0.000 0.202 68 K C 1.471 178.075 176.600 0.006 0.000 1.052 68 K CA 1.540 57.831 56.287 0.007 0.000 0.961 68 K CB -0.102 32.404 32.500 0.010 0.000 0.741 68 K HN 1.158 nan 8.250 nan 0.000 0.452 69 V N -1.877 118.042 119.914 0.008 0.000 3.141 69 V HA 0.389 4.510 4.120 0.001 0.000 0.312 69 V C 0.215 176.308 176.094 -0.003 0.000 1.157 69 V CA -0.832 61.471 62.300 0.005 0.000 1.041 69 V CB 2.238 34.072 31.823 0.018 0.000 1.071 69 V HN -0.130 nan 8.190 nan 0.000 0.441 70 D N 0.426 120.816 120.400 -0.018 0.000 2.216 70 D HA 0.196 4.836 4.640 0.001 0.000 0.208 70 D C 0.646 176.923 176.300 -0.039 0.000 0.960 70 D CA 0.937 54.914 54.000 -0.038 0.000 0.861 70 D CB 0.564 41.323 40.800 -0.069 0.000 0.985 70 D HN 0.544 nan 8.370 nan 0.000 0.493 71 R N -0.651 119.835 120.500 -0.023 0.000 2.764 71 R HA 0.707 5.047 4.340 0.001 0.000 0.270 71 R C -1.394 174.996 176.300 0.150 0.000 1.014 71 R CA -0.717 55.406 56.100 0.039 0.000 0.904 71 R CB 2.480 32.701 30.300 -0.131 0.000 1.236 71 R HN -0.064 nan 8.270 nan 0.000 0.466 72 A N 1.423 124.392 122.820 0.248 0.000 2.414 72 A HA 0.634 4.955 4.320 0.001 0.000 0.306 72 A C -1.711 175.983 177.584 0.182 0.000 1.054 72 A CA -0.567 51.585 52.037 0.191 0.000 0.724 72 A CB 1.546 20.599 19.000 0.087 0.000 1.267 72 A HN 0.437 nan 8.150 nan 0.000 0.418 73 L N 2.568 123.835 121.223 0.074 0.000 2.296 73 L HA 0.761 5.101 4.340 0.001 0.000 0.286 73 L C -0.499 176.295 176.870 -0.127 0.000 1.023 73 L CA -0.052 54.678 54.840 -0.183 0.000 0.812 73 L CB 0.811 42.784 42.059 -0.144 0.000 1.223 73 L HN 0.751 nan 8.230 nan 0.000 0.421 74 M N 5.946 125.425 119.600 -0.201 0.000 2.395 74 M HA 0.531 5.011 4.480 0.001 0.000 0.307 74 M C -1.124 175.129 176.300 -0.079 0.000 1.091 74 M CA -0.453 54.790 55.300 -0.094 0.000 0.919 74 M CB 2.138 34.695 32.600 -0.072 0.000 1.662 74 M HN 0.409 nan 8.290 nan 0.000 0.440 78 T N -2.067 112.450 114.554 -0.063 0.000 2.971 78 T HA 0.440 4.790 4.350 0.001 0.000 0.252 78 T C 2.014 176.738 174.700 0.042 0.000 1.022 78 T CA 1.534 63.629 62.100 -0.008 0.000 0.980 78 T CB 0.852 69.695 68.868 -0.041 0.000 1.044 78 T HN 1.886 nan 8.240 nan 0.000 0.501 79 G N 1.541 110.328 108.800 -0.022 0.000 2.179 79 G HA2 -0.283 3.677 3.960 0.001 0.000 0.260 79 G HA3 -0.283 3.677 3.960 0.001 0.000 0.260 79 G C 0.759 175.587 174.900 -0.121 0.000 0.977 79 G CA 0.530 45.605 45.100 -0.042 0.000 0.641 79 G HN 0.535 nan 8.290 nan 0.000 0.533 80 L N 0.297 121.431 121.223 -0.148 0.000 2.068 80 L HA 0.201 4.541 4.340 0.001 0.000 0.204 80 L C 3.095 179.839 176.870 -0.210 0.000 1.076 80 L CA 1.501 56.248 54.840 -0.154 0.000 0.753 80 L CB -0.858 41.126 42.059 -0.125 0.000 0.910 80 L HN 0.282 nan 8.230 nan 0.000 0.439 81 G N 0.568 109.122 108.800 -0.409 0.000 2.421 81 G HA2 -0.206 3.755 3.960 0.001 0.000 0.216 81 G HA3 -0.206 3.755 3.960 0.001 0.000 0.216 81 G C 1.643 176.390 174.900 -0.256 0.000 1.171 81 G CA 1.218 45.933 45.100 -0.642 0.000 0.775 81 G HN 0.301 nan 8.290 nan 0.000 0.543 82 V N -0.768 119.012 119.914 -0.223 0.000 2.427 82 V HA 0.092 4.212 4.120 0.001 0.000 0.248 82 V C 2.937 179.015 176.094 -0.026 0.000 1.051 82 V CA 1.849 64.142 62.300 -0.012 0.000 1.048 82 V CB -1.071 30.741 31.823 -0.019 0.000 0.666 82 V HN 0.392 nan 8.190 nan 0.000 0.456 83 A N 0.949 123.724 122.820 -0.075 0.000 1.898 83 A HA -0.024 4.297 4.320 0.001 0.000 0.216 83 A C 2.201 179.762 177.584 -0.039 0.000 1.181 83 A CA 2.000 53.997 52.037 -0.066 0.000 0.620 83 A CB -0.658 18.286 19.000 -0.094 0.000 0.819 83 A HN 0.549 nan 8.150 nan 0.000 0.442 84 I N -0.057 120.494 120.570 -0.033 0.000 2.163 84 I HA -0.272 3.899 4.170 0.001 0.000 0.243 84 I C 2.740 178.864 176.117 0.011 0.000 1.085 84 I CA 1.597 62.892 61.300 -0.010 0.000 1.347 84 I CB -0.351 37.652 38.000 0.005 0.000 1.044 84 I HN 0.235 nan 8.210 nan 0.000 0.408 85 S N 0.701 116.428 115.700 0.045 0.000 2.359 85 S HA -0.204 4.266 4.470 0.001 0.000 0.224 85 S C 2.263 176.872 174.600 0.015 0.000 1.035 85 S CA 1.446 59.672 58.200 0.043 0.000 1.018 85 S CB -0.480 62.773 63.200 0.088 0.000 0.876 85 S HN 0.560 nan 8.310 nan 0.000 0.448 86 A N 2.495 125.323 122.820 0.012 0.000 1.933 86 A HA -0.123 4.198 4.320 0.001 0.000 0.218 86 A C 1.856 179.438 177.584 -0.003 0.000 1.175 86 A CA 1.394 53.434 52.037 0.004 0.000 0.628 86 A CB -0.643 18.356 19.000 -0.002 0.000 0.814 86 A HN 0.436 nan 8.150 nan 0.000 0.444 87 N N -0.106 118.588 118.700 -0.010 0.000 2.453 87 N HA -0.085 4.656 4.740 0.001 0.000 0.183 87 N C 1.168 176.671 175.510 -0.012 0.000 1.041 87 N CA 0.744 53.787 53.050 -0.012 0.000 0.900 87 N CB -0.079 38.396 38.487 -0.019 0.000 0.961 87 N HN 0.350 nan 8.380 nan 0.000 0.443 88 K N 0.470 120.860 120.400 -0.015 0.000 2.296 88 K HA 0.086 4.406 4.320 0.001 0.000 0.200 88 K C 0.333 176.920 176.600 -0.021 0.000 1.048 88 K CA 0.060 56.330 56.287 -0.028 0.000 0.966 88 K CB -0.104 32.375 32.500 -0.034 0.000 0.754 88 K HN -0.014 nan 8.250 nan 0.000 0.466 89 V N 4.304 124.214 119.914 -0.007 0.000 2.508 89 V HA 0.066 4.187 4.120 0.001 0.000 0.281 89 V C -2.271 173.829 176.094 0.009 0.000 1.041 89 V CA -1.621 60.680 62.300 0.002 0.000 1.016 89 V CB 0.528 32.356 31.823 0.007 0.000 0.984 89 V HN 0.015 nan 8.190 nan 0.000 0.478 90 P HA 0.193 nan 4.420 nan 0.000 0.263 90 P C 0.962 178.278 177.300 0.026 0.000 1.195 90 P CA 1.314 64.433 63.100 0.031 0.000 0.762 90 P CB 0.569 32.291 31.700 0.037 0.000 0.799 91 G N 2.777 111.595 108.800 0.030 0.000 2.179 91 G HA2 -0.204 3.756 3.960 0.001 0.000 0.260 91 G HA3 -0.204 3.756 3.960 0.001 0.000 0.260 91 G C 0.107 175.009 174.900 0.004 0.000 0.977 91 G CA -0.446 44.666 45.100 0.019 0.000 0.641 91 G HN 0.452 nan 8.290 nan 0.000 0.533 92 I N 0.669 121.243 120.570 0.005 0.000 2.359 92 I HA 0.529 4.700 4.170 0.001 0.000 0.294 92 I C 0.648 176.759 176.117 -0.010 0.000 0.987 92 I CA -0.652 60.647 61.300 -0.002 0.000 1.225 92 I CB 1.394 39.397 38.000 0.004 0.000 1.366 92 I HN 0.095 nan 8.210 nan 0.000 0.466 93 R N 4.129 124.616 120.500 -0.022 0.000 2.480 93 R HA 0.815 5.155 4.340 0.001 0.000 0.306 93 R C -0.847 175.440 176.300 -0.023 0.000 0.958 93 R CA -0.617 55.465 56.100 -0.031 0.000 0.861 93 R CB 2.363 32.629 30.300 -0.057 0.000 1.171 93 R HN 0.773 nan 8.270 nan 0.000 0.445 94 A N 2.350 125.153 122.820 -0.029 0.000 2.414 94 A HA 0.737 5.057 4.320 0.001 0.000 0.306 94 A C -0.707 176.842 177.584 -0.059 0.000 1.054 94 A CA -0.747 51.267 52.037 -0.038 0.000 0.724 94 A CB 1.561 20.537 19.000 -0.040 0.000 1.267 94 A HN 0.520 nan 8.150 nan 0.000 0.418 95 V N -0.958 118.905 119.914 -0.084 0.000 3.040 95 V HA 0.886 5.007 4.120 0.001 0.000 0.312 95 V C -0.376 175.622 176.094 -0.161 0.000 1.115 95 V CA -0.576 61.661 62.300 -0.105 0.000 0.998 95 V CB 1.642 33.413 31.823 -0.086 0.000 1.042 95 V HN 0.785 nan 8.190 nan 0.000 0.433 96 T N 2.900 117.353 114.554 -0.168 0.000 2.749 96 T HA 0.807 5.158 4.350 0.001 0.000 0.287 96 T C -0.084 174.459 174.700 -0.262 0.000 0.970 96 T CA 0.227 62.180 62.100 -0.245 0.000 0.980 96 T CB 1.003 69.726 68.868 -0.242 0.000 0.924 96 T HN 1.475 nan 8.240 nan 0.000 0.456 97 A N 2.814 125.485 122.820 -0.249 0.000 2.385 97 A HA 0.548 4.868 4.320 0.001 0.000 0.290 97 A C -0.290 177.327 177.584 0.054 0.000 1.094 97 A CA -0.701 51.273 52.037 -0.105 0.000 0.729 97 A CB 0.661 19.640 19.000 -0.036 0.000 1.194 97 A HN 1.063 nan 8.150 nan 0.000 0.442 98 H N 0.954 120.090 119.070 0.110 0.000 2.674 98 H HA 0.223 4.779 4.556 0.001 0.000 0.274 98 H C -0.644 174.712 175.328 0.047 0.000 1.121 98 H CA 0.281 56.371 56.048 0.070 0.000 1.132 98 H CB 0.637 30.422 29.762 0.038 0.000 1.606 98 H HN 0.883 nan 8.280 nan 0.000 0.558 99 D N -2.245 118.265 120.400 0.182 0.000 2.596 99 D HA 0.039 4.679 4.640 0.001 0.000 0.234 99 D C 0.934 177.332 176.300 0.163 0.000 1.181 99 D CA -0.739 53.350 54.000 0.149 0.000 0.856 99 D CB 1.446 42.332 40.800 0.143 0.000 1.498 99 D HN -0.144 nan 8.370 nan 0.000 0.446 100 T N -0.101 114.553 114.554 0.167 0.000 2.833 100 T HA -0.162 4.188 4.350 0.001 0.000 0.269 100 T C 1.250 176.064 174.700 0.189 0.000 1.054 100 T CA 1.245 63.459 62.100 0.190 0.000 1.135 100 T CB -0.563 68.414 68.868 0.182 0.000 0.869 100 T HN 0.412 nan 8.240 nan 0.000 0.466 101 F N 1.424 121.407 119.950 0.054 0.000 2.163 101 F HA 0.071 4.598 4.527 0.000 0.000 0.297 101 F C 2.634 178.434 175.800 -0.001 0.000 1.094 101 F CA 1.518 59.528 58.000 0.017 0.000 1.290 101 F CB -0.532 38.477 39.000 0.015 0.000 1.017 101 F HN 0.126 nan 8.300 nan 0.000 0.483 102 S N -0.142 115.610 115.700 0.086 0.000 2.382 102 S HA -0.160 4.311 4.470 0.001 0.000 0.228 102 S C 2.206 176.766 174.600 -0.067 0.000 1.027 102 S CA 1.286 59.474 58.200 -0.020 0.000 0.991 102 S CB -0.608 62.630 63.200 0.064 0.000 0.823 102 S HN 0.248 nan 8.310 nan 0.000 0.469 103 V N 1.872 121.796 119.914 0.017 0.000 2.343 103 V HA -0.201 3.919 4.120 0.001 0.000 0.247 103 V C 2.531 178.627 176.094 0.004 0.000 1.051 103 V CA 2.026 64.381 62.300 0.091 0.000 1.036 103 V CB -0.586 31.372 31.823 0.225 0.000 0.654 103 V HN 0.568 nan 8.190 nan 0.000 0.451 104 E N 0.048 120.090 120.200 -0.263 0.000 2.051 104 E HA -0.262 4.088 4.350 0.001 0.000 0.192 104 E C 2.408 178.678 176.600 -0.551 0.000 0.991 104 E CA 1.195 57.075 56.400 -0.867 0.000 0.799 104 E CB -0.001 29.149 29.700 -0.917 0.000 0.748 104 E HN 0.348 nan 8.360 nan 0.000 0.449 105 R N 0.317 120.531 120.500 -0.477 0.000 2.115 105 R HA 0.005 4.345 4.340 0.001 0.000 0.230 105 R C 2.224 178.425 176.300 -0.166 0.000 1.111 105 R CA 1.045 56.932 56.100 -0.355 0.000 0.976 105 R CB -1.273 28.771 30.300 -0.427 0.000 0.870 105 R HN 0.302 nan 8.270 nan 0.000 0.445 106 A N 1.469 124.225 122.820 -0.108 0.000 1.917 106 A HA -0.165 4.155 4.320 0.001 0.000 0.219 106 A C 2.042 179.632 177.584 0.010 0.000 1.182 106 A CA 1.461 53.485 52.037 -0.022 0.000 0.633 106 A CB -0.334 18.691 19.000 0.041 0.000 0.819 106 A HN 0.089 nan 8.150 nan 0.000 0.448 107 I N -0.569 120.027 120.570 0.044 0.000 2.270 107 I HA -0.079 4.092 4.170 0.001 0.000 0.239 107 I C 2.454 178.642 176.117 0.118 0.000 1.080 107 I CA 0.965 62.310 61.300 0.075 0.000 1.383 107 I CB -1.459 36.632 38.000 0.151 0.000 1.097 107 I HN 0.261 nan 8.210 nan 0.000 0.420 108 L N -0.133 121.124 121.223 0.058 0.000 2.217 108 L HA -0.100 4.240 4.340 0.001 0.000 0.211 108 L C 2.360 179.364 176.870 0.223 0.000 1.107 108 L CA 0.893 55.820 54.840 0.144 0.000 0.783 108 L CB -0.419 41.621 42.059 -0.033 0.000 0.919 108 L HN 0.169 nan 8.230 nan 0.000 0.442 109 S N -0.517 115.239 115.700 0.093 0.000 2.460 109 S HA 0.014 4.485 4.470 0.001 0.000 0.226 109 S C 1.388 176.027 174.600 0.065 0.000 1.057 109 S CA 0.487 58.748 58.200 0.101 0.000 0.948 109 S CB 0.034 63.236 63.200 0.003 0.000 0.822 109 S HN 0.449 nan 8.310 nan 0.000 0.512 110 N N 0.927 119.594 118.700 -0.054 0.000 2.254 110 N HA 0.110 4.850 4.740 0.001 0.000 0.190 110 N C -0.460 174.838 175.510 -0.352 0.000 1.107 110 N CA 0.172 53.133 53.050 -0.149 0.000 0.869 110 N CB 0.282 38.714 38.487 -0.091 0.000 0.983 110 N HN 0.069 nan 8.380 nan 0.000 0.487 111 D N 0.738 120.789 120.400 -0.581 0.000 2.737 111 D HA -0.220 4.421 4.640 0.001 0.000 0.233 111 D C -0.541 175.569 176.300 -0.318 0.000 1.155 111 D CA 0.498 54.035 54.000 -0.772 0.000 0.667 111 D CB -1.099 38.757 40.800 -1.573 0.000 1.060 111 D HN 0.384 nan 8.370 nan 0.000 0.427 112 A N 0.645 123.378 122.820 -0.145 0.000 2.396 112 A HA 0.356 4.677 4.320 0.001 0.000 0.279 112 A C 1.204 178.816 177.584 0.047 0.000 1.165 112 A CA -0.128 51.885 52.037 -0.040 0.000 0.824 112 A CB 0.495 19.495 19.000 0.001 0.000 1.100 112 A HN 0.329 nan 8.150 nan 0.000 0.516 113 Q N 1.471 121.289 119.800 0.030 0.000 2.435 113 Q HA 0.119 4.459 4.340 0.001 0.000 0.207 113 Q C -0.083 176.037 176.000 0.200 0.000 0.956 113 Q CA 0.671 56.519 55.803 0.075 0.000 0.917 113 Q CB 0.118 28.869 28.738 0.023 0.000 0.997 113 Q HN 0.501 nan 8.270 nan 0.000 0.497 114 V N 1.251 121.257 119.914 0.153 0.000 2.495 114 V HA 0.403 4.523 4.120 0.001 0.000 0.298 114 V C -1.092 175.000 176.094 -0.003 0.000 1.031 114 V CA -0.997 61.366 62.300 0.106 0.000 0.871 114 V CB 1.756 33.587 31.823 0.014 0.000 0.988 114 V HN 0.084 nan 8.190 nan 0.000 0.432 115 L N 5.647 126.730 121.223 -0.232 0.000 2.346 115 L HA 0.815 5.155 4.340 0.001 0.000 0.276 115 L C -0.657 175.824 176.870 -0.649 0.000 1.006 115 L CA 0.169 54.646 54.840 -0.605 0.000 0.817 115 L CB 1.491 42.711 42.059 -1.398 0.000 1.272 115 L HN 0.783 nan 8.230 nan 0.000 0.421 116 C N 4.307 123.286 119.300 -0.536 0.000 2.563 116 C HA 0.744 5.204 4.460 0.001 0.000 0.314 116 C C -0.792 174.022 174.990 -0.294 0.000 1.199 116 C CA -0.795 57.981 59.018 -0.403 0.000 1.564 116 C CB 1.081 28.695 27.740 -0.210 0.000 2.173 116 C HN 0.619 nan 8.230 nan 0.000 0.485 117 F N 0.849 120.779 119.950 -0.034 0.000 2.546 117 F HA 0.661 5.188 4.527 0.001 0.000 0.320 117 F C 0.698 176.585 175.800 0.145 0.000 1.076 117 F CA -0.976 57.114 58.000 0.150 0.000 0.928 117 F CB 1.398 40.485 39.000 0.144 0.000 1.189 117 F HN 0.734 nan 8.300 nan 0.000 0.465 118 G N 1.073 110.162 108.800 0.480 0.000 2.428 118 G HA2 0.310 4.271 3.960 0.001 0.000 0.320 118 G HA3 0.310 4.271 3.960 0.001 0.000 0.320 118 G C 0.478 175.374 174.900 -0.007 0.000 1.098 118 G CA -0.331 44.868 45.100 0.165 0.000 0.984 118 G HN 0.794 nan 8.290 nan 0.000 0.444 119 Q N 2.675 122.388 119.800 -0.146 0.000 2.135 119 Q HA -0.141 4.200 4.340 0.001 0.000 0.204 119 Q C 2.037 177.742 176.000 -0.490 0.000 0.981 119 Q CA 1.356 56.794 55.803 -0.608 0.000 0.856 119 Q CB 0.026 28.300 28.738 -0.773 0.000 0.902 119 Q HN 0.615 nan 8.270 nan 0.000 0.425 120 R N -0.924 119.424 120.500 -0.253 0.000 2.313 120 R HA 0.076 4.416 4.340 0.001 0.000 0.199 120 R C 1.354 177.584 176.300 -0.117 0.000 0.958 120 R CA 0.347 56.346 56.100 -0.170 0.000 1.047 120 R CB 0.616 30.846 30.300 -0.118 0.000 0.955 120 R HN 0.139 nan 8.270 nan 0.000 0.481 121 V N 0.515 120.353 119.914 -0.126 0.000 3.219 121 V HA 0.179 4.300 4.120 0.001 0.000 0.240 121 V C 0.705 176.682 176.094 -0.195 0.000 1.222 121 V CA 0.330 62.553 62.300 -0.128 0.000 1.181 121 V CB 0.456 32.225 31.823 -0.090 0.000 0.941 121 V HN 0.172 nan 8.190 nan 0.000 0.471 122 I N -1.389 119.038 120.570 -0.240 0.000 2.750 122 I HA 0.880 5.051 4.170 0.001 0.000 0.308 122 I C 0.350 176.457 176.117 -0.017 0.000 1.016 122 I CA -0.725 60.434 61.300 -0.235 0.000 1.098 122 I CB 1.612 39.330 38.000 -0.471 0.000 1.279 122 I HN 0.078 nan 8.210 nan 0.000 0.454 123 G N 2.067 110.824 108.800 -0.072 0.000 2.448 123 G HA2 0.340 4.301 3.960 0.001 0.000 0.285 123 G HA3 0.340 4.301 3.960 0.001 0.000 0.285 123 G C 0.267 175.034 174.900 -0.221 0.000 1.176 123 G CA -0.565 44.506 45.100 -0.049 0.000 0.852 123 G HN 0.786 nan 8.290 nan 0.000 0.530 124 I N -0.034 120.293 120.570 -0.404 0.000 2.394 124 I HA -0.069 4.101 4.170 0.001 0.000 0.251 124 I C 2.235 178.086 176.117 -0.443 0.000 1.136 124 I CA 1.339 62.202 61.300 -0.729 0.000 1.425 124 I CB 0.040 37.547 38.000 -0.822 0.000 1.079 124 I HN 0.474 nan 8.210 nan 0.000 0.425 125 E N -0.033 119.988 120.200 -0.298 0.000 2.106 125 E HA -0.176 4.174 4.350 0.001 0.000 0.192 125 E C 2.124 178.592 176.600 -0.219 0.000 0.984 125 E CA 0.984 57.241 56.400 -0.240 0.000 0.806 125 E CB -0.586 29.016 29.700 -0.163 0.000 0.750 125 E HN 0.415 nan 8.360 nan 0.000 0.458 126 L N 0.981 122.077 121.223 -0.212 0.000 2.056 126 L HA -0.063 4.278 4.340 0.001 0.000 0.207 126 L C 2.193 178.891 176.870 -0.287 0.000 1.078 126 L CA 1.959 56.683 54.840 -0.194 0.000 0.749 126 L CB -0.787 41.170 42.059 -0.170 0.000 0.901 126 L HN 0.039 nan 8.230 nan 0.000 0.433 127 A N -0.603 121.951 122.820 -0.445 0.000 1.908 127 A HA -0.272 4.049 4.320 0.001 0.000 0.218 127 A C 2.350 179.729 177.584 -0.341 0.000 1.181 127 A CA 2.157 53.751 52.037 -0.738 0.000 0.627 127 A CB -0.539 18.019 19.000 -0.738 0.000 0.818 127 A HN 0.504 nan 8.150 nan 0.000 0.445 128 K N -0.992 119.251 120.400 -0.262 0.000 2.057 128 K HA -0.128 4.193 4.320 0.001 0.000 0.207 128 K C 2.390 178.990 176.600 0.001 0.000 1.049 128 K CA 1.458 57.638 56.287 -0.178 0.000 0.931 128 K CB -0.168 31.993 32.500 -0.565 0.000 0.714 128 K HN 0.481 nan 8.250 nan 0.000 0.440 129 R N 1.119 121.590 120.500 -0.048 0.000 2.081 129 R HA -0.093 4.248 4.340 0.001 0.000 0.235 129 R C 2.133 178.503 176.300 0.116 0.000 1.131 129 R CA 1.132 57.258 56.100 0.044 0.000 0.960 129 R CB -0.161 30.139 30.300 -0.001 0.000 0.856 129 R HN 0.128 nan 8.270 nan 0.000 0.436 130 L N 0.064 121.345 121.223 0.097 0.000 2.056 130 L HA -0.083 4.257 4.340 0.001 0.000 0.207 130 L C 2.724 179.797 176.870 0.338 0.000 1.078 130 L CA 1.235 56.200 54.840 0.208 0.000 0.749 130 L CB -0.569 41.597 42.059 0.178 0.000 0.901 130 L HN 0.307 nan 8.230 nan 0.000 0.433 131 A N 0.383 123.441 122.820 0.396 0.000 1.933 131 A HA -0.125 4.195 4.320 0.001 0.000 0.218 131 A C 2.391 180.222 177.584 0.412 0.000 1.175 131 A CA 1.723 54.008 52.037 0.414 0.000 0.628 131 A CB -1.217 18.032 19.000 0.414 0.000 0.814 131 A HN 0.449 nan 8.150 nan 0.000 0.444 132 G N -0.459 108.527 108.800 0.309 0.000 2.421 132 G HA2 -0.228 3.732 3.960 0.001 0.000 0.216 132 G HA3 -0.228 3.732 3.960 0.001 0.000 0.216 132 G C 1.443 176.430 174.900 0.144 0.000 1.171 132 G CA 0.995 46.221 45.100 0.210 0.000 0.775 132 G HN 0.644 nan 8.290 nan 0.000 0.543 133 E N -0.732 119.563 120.200 0.158 0.000 2.077 133 E HA -0.164 4.187 4.350 0.001 0.000 0.193 133 E C 2.035 178.624 176.600 -0.019 0.000 0.989 133 E CA 0.778 57.206 56.400 0.046 0.000 0.800 133 E CB -0.243 29.566 29.700 0.182 0.000 0.746 133 E HN 0.569 nan 8.360 nan 0.000 0.452 134 W N 1.739 123.079 121.300 0.067 0.000 2.305 134 W HA -0.240 4.420 4.660 0.000 0.000 0.308 134 W C 1.669 178.196 176.519 0.013 0.000 1.226 134 W CA 1.618 59.050 57.345 0.146 0.000 1.253 134 W CB -0.435 29.108 29.460 0.139 0.000 1.146 134 W HN 0.000 nan 8.180 nan 0.000 0.507 135 L N 0.167 121.401 121.223 0.018 0.000 2.275 135 L HA -0.162 4.179 4.340 0.001 0.000 0.215 135 L C 2.534 179.265 176.870 -0.232 0.000 1.119 135 L CA 1.744 56.462 54.840 -0.203 0.000 0.790 135 L CB -1.340 40.663 42.059 -0.095 0.000 0.919 135 L HN 0.135 nan 8.230 nan 0.000 0.443 136 T N -3.783 110.576 114.554 -0.326 0.000 3.113 136 T HA -0.029 4.321 4.350 0.001 0.000 0.256 136 T C 0.323 174.797 174.700 -0.377 0.000 1.131 136 T CA 0.010 61.891 62.100 -0.365 0.000 1.074 136 T CB -0.267 68.358 68.868 -0.405 0.000 0.944 136 T HN 0.043 nan 8.240 nan 0.000 0.516 137 Y N 1.541 121.828 120.300 -0.022 0.000 2.323 137 Y HA 0.740 5.291 4.550 0.001 0.000 0.331 137 Y C 0.528 176.403 175.900 -0.042 0.000 1.092 137 Y CA -1.720 56.372 58.100 -0.014 0.000 1.150 137 Y CB 0.875 39.346 38.460 0.020 0.000 1.200 137 Y HN -0.142 nan 8.280 nan 0.000 0.472 138 R N 2.630 123.216 120.500 0.143 0.000 2.532 138 R HA 0.264 4.604 4.340 0.001 0.000 0.297 138 R C -1.343 175.037 176.300 0.133 0.000 0.984 138 R CA -1.108 55.045 56.100 0.089 0.000 0.884 138 R CB 1.782 32.099 30.300 0.028 0.000 1.182 138 R HN 0.680 nan 8.270 nan 0.000 0.442 139 F N 2.242 122.189 119.950 -0.005 0.000 2.518 139 F HA 0.065 4.592 4.527 -0.000 0.000 0.359 139 F C 0.467 176.263 175.800 -0.007 0.000 1.118 139 F CA -0.219 57.777 58.000 -0.006 0.000 1.287 139 F CB 0.591 39.584 39.000 -0.012 0.000 1.132 139 F HN 0.377 nan 8.300 nan 0.000 0.587 140 D N 4.982 124.943 120.400 -0.731 0.000 2.396 140 D HA 0.139 4.780 4.640 0.001 0.000 0.225 140 D C 0.486 176.223 176.300 -0.939 0.000 1.121 140 D CA -0.035 53.596 54.000 -0.615 0.000 0.853 140 D CB 1.074 41.642 40.800 -0.387 0.000 1.043 140 D HN 0.708 nan 8.370 nan 0.000 0.500 141 Q N 2.204 121.719 119.800 -0.475 0.000 2.364 141 Q HA -0.058 4.282 4.340 0.001 0.000 0.207 141 Q C 0.935 176.833 176.000 -0.171 0.000 0.970 141 Q CA 0.870 56.532 55.803 -0.236 0.000 0.888 141 Q CB 0.363 29.107 28.738 0.010 0.000 0.951 141 Q HN 0.434 nan 8.270 nan 0.000 0.469 142 K N 0.619 120.903 120.400 -0.193 0.000 2.404 142 K HA 0.061 4.381 4.320 0.001 0.000 0.194 142 K C 0.589 177.112 176.600 -0.127 0.000 1.023 142 K CA 0.021 56.237 56.287 -0.119 0.000 1.094 142 K CB 0.468 32.914 32.500 -0.090 0.000 0.841 142 K HN 0.096 nan 8.250 nan 0.000 0.523 143 S N -0.075 115.499 115.700 -0.210 0.000 2.632 143 S HA 0.325 4.795 4.470 0.001 0.000 0.267 143 S C 1.402 175.962 174.600 -0.066 0.000 1.276 143 S CA -0.338 57.768 58.200 -0.157 0.000 0.998 143 S CB 1.645 64.703 63.200 -0.237 0.000 0.953 143 S HN 0.138 nan 8.310 nan 0.000 0.547 144 A N 1.580 124.382 122.820 -0.030 0.000 1.978 144 A HA -0.035 4.286 4.320 0.001 0.000 0.220 144 A C 2.305 179.916 177.584 0.044 0.000 1.170 144 A CA 1.927 53.969 52.037 0.008 0.000 0.636 144 A CB -1.528 17.478 19.000 0.009 0.000 0.810 144 A HN 0.829 nan 8.150 nan 0.000 0.448 145 S N -0.274 115.465 115.700 0.065 0.000 2.399 145 S HA -0.026 4.444 4.470 0.001 0.000 0.231 145 S C 2.224 176.973 174.600 0.249 0.000 1.022 145 S CA 0.988 59.282 58.200 0.155 0.000 0.983 145 S CB -0.397 62.941 63.200 0.231 0.000 0.803 145 S HN 0.817 nan 8.310 nan 0.000 0.480 146 A N 1.385 124.369 122.820 0.273 0.000 2.024 146 A HA -0.160 4.160 4.320 0.001 0.000 0.220 146 A C 2.123 179.809 177.584 0.170 0.000 1.164 146 A CA 1.164 53.405 52.037 0.340 0.000 0.643 146 A CB -0.402 18.727 19.000 0.214 0.000 0.806 146 A HN 0.385 nan 8.150 nan 0.000 0.451 147 Q N -0.650 119.212 119.800 0.105 0.000 2.119 147 Q HA -0.147 4.193 4.340 0.001 0.000 0.201 147 Q C 2.448 178.487 176.000 0.065 0.000 0.972 147 Q CA 2.154 57.999 55.803 0.070 0.000 0.847 147 Q CB -0.648 28.119 28.738 0.047 0.000 0.903 147 Q HN 0.799 nan 8.270 nan 0.000 0.433 148 K N 0.678 121.119 120.400 0.069 0.000 2.057 148 K HA -0.024 4.296 4.320 0.001 0.000 0.206 148 K C 2.249 178.876 176.600 0.044 0.000 1.050 148 K CA 1.305 57.622 56.287 0.050 0.000 0.935 148 K CB -1.132 31.395 32.500 0.045 0.000 0.715 148 K HN 0.094 nan 8.250 nan 0.000 0.439 149 V N 1.262 121.210 119.914 0.055 0.000 2.332 149 V HA -0.309 3.811 4.120 0.001 0.000 0.248 149 V C 2.850 178.965 176.094 0.036 0.000 1.055 149 V CA 2.293 64.604 62.300 0.019 0.000 1.038 149 V CB -0.402 31.403 31.823 -0.029 0.000 0.651 149 V HN 0.718 nan 8.190 nan 0.000 0.450 150 Q N 0.516 120.352 119.800 0.059 0.000 2.124 150 Q HA -0.147 4.194 4.340 0.001 0.000 0.202 150 Q C 2.111 178.145 176.000 0.057 0.000 0.977 150 Q CA 2.054 57.891 55.803 0.057 0.000 0.850 150 Q CB -0.634 28.140 28.738 0.060 0.000 0.901 150 Q HN 0.613 nan 8.270 nan 0.000 0.429 151 A N 0.076 122.929 122.820 0.055 0.000 1.940 151 A HA -0.162 4.158 4.320 0.001 0.000 0.219 151 A C 2.076 179.710 177.584 0.083 0.000 1.176 151 A CA 1.569 53.642 52.037 0.060 0.000 0.631 151 A CB -0.722 18.304 19.000 0.043 0.000 0.814 151 A HN 0.485 nan 8.150 nan 0.000 0.446 152 I N -0.411 120.199 120.570 0.068 0.000 2.202 152 I HA -0.209 3.961 4.170 0.001 0.000 0.242 152 I C 2.654 178.853 176.117 0.138 0.000 1.091 152 I CA 1.423 62.777 61.300 0.091 0.000 1.368 152 I CB -0.452 37.573 38.000 0.042 0.000 1.058 152 I HN 0.205 nan 8.210 nan 0.000 0.410 153 S N 0.616 116.370 115.700 0.091 0.000 2.370 153 S HA -0.201 4.269 4.470 0.001 0.000 0.226 153 S C 1.586 176.241 174.600 0.092 0.000 1.033 153 S CA 1.574 59.824 58.200 0.084 0.000 1.011 153 S CB -0.373 62.859 63.200 0.053 0.000 0.852 153 S HN 0.439 nan 8.310 nan 0.000 0.457 154 D N 0.069 120.524 120.400 0.091 0.000 2.117 154 D HA -0.082 4.558 4.640 0.001 0.000 0.197 154 D C 1.596 177.952 176.300 0.093 0.000 0.987 154 D CA 0.867 54.911 54.000 0.073 0.000 0.829 154 D CB -0.418 40.421 40.800 0.064 0.000 0.961 154 D HN 0.483 nan 8.370 nan 0.000 0.460 155 Y N 1.991 122.313 120.300 0.037 0.000 2.128 155 Y HA -0.202 4.348 4.550 -0.001 0.000 0.284 155 Y C 1.984 177.955 175.900 0.118 0.000 1.154 155 Y CA 1.762 59.900 58.100 0.063 0.000 1.149 155 Y CB -0.102 38.418 38.460 0.100 0.000 0.976 155 Y HN -0.019 nan 8.280 nan 0.000 0.505 156 E N 0.030 120.356 120.200 0.209 0.000 2.209 156 E HA -0.224 4.126 4.350 0.001 0.000 0.196 156 E C 1.846 178.500 176.600 0.090 0.000 0.993 156 E CA 1.256 57.785 56.400 0.216 0.000 0.819 156 E CB -0.162 29.648 29.700 0.184 0.000 0.745 156 E HN 0.546 nan 8.360 nan 0.000 0.477 157 K N 0.763 121.149 120.400 -0.023 0.000 2.439 157 K HA -0.077 4.244 4.320 0.001 0.000 0.197 157 K C 1.656 178.129 176.600 -0.212 0.000 1.041 157 K CA 0.587 56.830 56.287 -0.074 0.000 0.970 157 K CB 0.054 32.524 32.500 -0.050 0.000 0.773 157 K HN 0.012 nan 8.250 nan 0.000 0.479 158 K N 0.089 120.216 120.400 -0.456 0.000 2.362 158 K HA -0.039 4.281 4.320 0.001 0.000 0.200 158 K C -0.029 176.048 176.600 -0.873 0.000 1.046 158 K CA 0.753 56.579 56.287 -0.768 0.000 0.952 158 K CB 0.051 31.852 32.500 -1.165 0.000 0.753 158 K HN -0.021 nan 8.250 nan 0.000 0.466 159 F N -0.376 119.484 119.950 -0.151 0.000 2.480 159 F HA 0.414 4.943 4.527 0.004 0.000 0.329 159 F C -0.103 175.660 175.800 -0.062 0.000 1.091 159 F CA -1.352 56.587 58.000 -0.101 0.000 0.972 159 F CB 1.366 40.307 39.000 -0.098 0.000 1.150 159 F HN -0.389 nan 8.300 nan 0.000 0.467 160 V N 2.218 122.203 119.914 0.119 0.000 2.656 160 V HA 0.388 4.508 4.120 0.001 0.000 0.307 160 V C -0.778 175.353 176.094 0.061 0.000 1.051 160 V CA -0.611 61.726 62.300 0.060 0.000 0.893 160 V CB 1.832 33.665 31.823 0.018 0.000 0.999 160 V HN 0.877 nan 8.190 nan 0.000 0.426 161 E N 3.917 124.143 120.200 0.044 0.000 2.180 161 E HA 0.289 4.640 4.350 0.001 0.000 0.283 161 E C 0.406 177.020 176.600 0.023 0.000 1.061 161 E CA 0.006 56.425 56.400 0.032 0.000 0.861 161 E CB 1.490 31.205 29.700 0.026 0.000 1.056 161 E HN 0.766 nan 8.360 nan 0.000 0.407 162 V N 0.055 119.981 119.914 0.021 0.000 3.643 162 V HA 0.371 4.491 4.120 0.001 0.000 0.280 162 V C 0.446 176.546 176.094 0.011 0.000 1.351 162 V CA 0.662 62.971 62.300 0.015 0.000 1.073 162 V CB -0.951 30.881 31.823 0.016 0.000 0.863 162 V HN 0.578 nan 8.190 nan 0.000 0.436 163 N N 0.000 118.707 118.700 0.011 0.000 1.763 163 N HA 0.000 4.740 4.740 0.001 0.000 0.220 163 N CA 0.000 53.055 53.050 0.008 0.000 0.885 163 N CB 0.000 38.491 38.487 0.007 0.000 1.341 163 N HN 0.000 nan 8.380 nan 0.000 0.667