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 1j3y_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.836 176.094 -0.430 0.000 1.182 1 V CA 0.000 62.014 62.300 -0.476 0.000 1.235 1 V CB 0.000 31.704 31.823 -0.198 0.000 1.184 2 H N 3.930 122.979 119.070 -0.035 0.000 3.092 2 H HA 0.598 5.154 4.556 -0.000 0.000 0.308 2 H C -0.931 174.371 175.328 -0.042 0.000 1.047 2 H CA -0.689 55.337 56.048 -0.037 0.000 1.466 2 H CB 1.976 31.721 29.762 -0.029 0.000 1.597 2 H HN 0.405 nan 8.280 nan 0.000 0.512 3 L N 2.823 124.053 121.223 0.012 0.000 2.371 3 L HA 0.180 4.520 4.340 -0.000 0.000 0.272 3 L C 1.344 178.212 176.870 -0.004 0.000 1.124 3 L CA -0.191 54.636 54.840 -0.022 0.000 0.816 3 L CB 1.264 43.280 42.059 -0.071 0.000 1.129 3 L HN 0.686 nan 8.230 nan 0.000 0.448 4 T N -0.096 114.453 114.554 -0.009 0.000 2.828 4 T HA 0.268 4.618 4.350 -0.000 0.000 0.290 4 T C -1.831 172.855 174.700 -0.022 0.000 1.019 4 T CA -1.496 60.598 62.100 -0.009 0.000 1.031 4 T CB 0.940 69.804 68.868 -0.007 0.000 1.001 4 T HN 0.381 nan 8.240 nan 0.000 0.531 5 P HA -0.172 nan 4.420 nan 0.000 0.215 5 P C 1.664 178.950 177.300 -0.024 0.000 1.157 5 P CA 1.274 64.360 63.100 -0.023 0.000 0.874 5 P CB 0.011 31.700 31.700 -0.018 0.000 0.790 6 E N 0.190 120.377 120.200 -0.021 0.000 2.150 6 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 6 E C 1.793 178.377 176.600 -0.026 0.000 0.985 6 E CA 1.171 57.560 56.400 -0.019 0.000 0.814 6 E CB -0.988 28.703 29.700 -0.015 0.000 0.752 6 E HN 0.423 nan 8.360 nan 0.000 0.466 7 E N 1.168 121.348 120.200 -0.034 0.000 2.107 7 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 7 E C 2.084 178.640 176.600 -0.074 0.000 0.982 7 E CA 0.745 57.115 56.400 -0.051 0.000 0.809 7 E CB 0.014 29.681 29.700 -0.054 0.000 0.756 7 E HN 0.186 nan 8.360 nan 0.000 0.459 8 K N 0.503 120.862 120.400 -0.068 0.000 2.057 8 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 8 K C 2.427 178.991 176.600 -0.060 0.000 1.049 8 K CA 1.574 57.812 56.287 -0.081 0.000 0.931 8 K CB -0.028 32.431 32.500 -0.068 0.000 0.714 8 K HN 0.065 nan 8.250 nan 0.000 0.440 9 S N 0.279 115.958 115.700 -0.035 0.000 2.406 9 S HA -0.028 4.442 4.470 -0.000 0.000 0.228 9 S C 2.180 176.782 174.600 0.003 0.000 1.020 9 S CA 0.748 58.939 58.200 -0.014 0.000 0.965 9 S CB -0.053 63.141 63.200 -0.009 0.000 0.798 9 S HN 0.276 nan 8.310 nan 0.000 0.488 10 A N 1.695 124.513 122.820 -0.003 0.000 1.902 10 A HA 0.077 4.397 4.320 -0.000 0.000 0.217 10 A C 2.398 180.028 177.584 0.076 0.000 1.181 10 A CA 1.626 53.678 52.037 0.024 0.000 0.623 10 A CB -1.150 17.854 19.000 0.008 0.000 0.818 10 A HN 0.437 nan 8.150 nan 0.000 0.443 11 V N -0.263 119.647 119.914 -0.007 0.000 2.261 11 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 11 V C 2.774 178.952 176.094 0.140 0.000 1.047 11 V CA 2.547 64.808 62.300 -0.065 0.000 1.015 11 V CB -1.292 30.295 31.823 -0.393 0.000 0.642 11 V HN 0.609 nan 8.190 nan 0.000 0.446 12 T N 0.351 114.943 114.554 0.064 0.000 2.708 12 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 12 T C 2.056 176.857 174.700 0.169 0.000 1.037 12 T CA 1.669 63.839 62.100 0.117 0.000 1.146 12 T CB -0.480 68.412 68.868 0.040 0.000 0.865 12 T HN 0.573 nan 8.240 nan 0.000 0.435 13 A N 1.172 124.061 122.820 0.114 0.000 1.865 13 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 13 A C 2.278 179.920 177.584 0.098 0.000 1.191 13 A CA 1.458 53.548 52.037 0.089 0.000 0.623 13 A CB -0.976 18.053 19.000 0.048 0.000 0.826 13 A HN 0.400 nan 8.150 nan 0.000 0.444 14 L N -1.331 119.963 121.223 0.118 0.000 2.012 14 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 14 L C 2.381 179.344 176.870 0.154 0.000 1.073 14 L CA 1.899 56.745 54.840 0.010 0.000 0.748 14 L CB -0.439 41.644 42.059 0.039 0.000 0.891 14 L HN 0.699 nan 8.230 nan 0.000 0.431 15 W N 0.130 121.536 121.300 0.177 0.000 2.392 15 W HA -0.128 4.532 4.660 -0.000 0.000 0.279 15 W C 1.960 178.570 176.519 0.152 0.000 1.225 15 W CA 1.177 58.650 57.345 0.213 0.000 1.233 15 W CB -0.327 29.281 29.460 0.246 0.000 1.122 15 W HN 0.388 nan 8.180 nan 0.000 0.561 16 G N 0.692 109.621 108.800 0.216 0.000 2.462 16 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 16 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 16 G C 1.468 176.399 174.900 0.052 0.000 1.121 16 G CA 0.698 45.867 45.100 0.115 0.000 0.758 16 G HN 0.260 nan 8.290 nan 0.000 0.559 17 K N -0.342 120.105 120.400 0.079 0.000 2.404 17 K HA 0.222 4.542 4.320 -0.000 0.000 0.194 17 K C 0.011 176.687 176.600 0.126 0.000 1.023 17 K CA -0.285 56.094 56.287 0.154 0.000 1.094 17 K CB 0.941 33.623 32.500 0.303 0.000 0.841 17 K HN 0.120 nan 8.250 nan 0.000 0.523 18 V N 2.947 122.802 119.914 -0.099 0.000 2.461 18 V HA 0.022 4.142 4.120 -0.000 0.000 0.275 18 V C 0.153 176.016 176.094 -0.384 0.000 1.047 18 V CA -0.843 61.242 62.300 -0.359 0.000 0.955 18 V CB 0.993 32.278 31.823 -0.897 0.000 0.988 18 V HN 0.248 nan 8.190 nan 0.000 0.471 19 N N 4.895 123.391 118.700 -0.340 0.000 2.402 19 N HA 0.069 4.809 4.740 -0.000 0.000 0.259 19 N C 0.828 176.181 175.510 -0.261 0.000 1.167 19 N CA 0.105 53.005 53.050 -0.250 0.000 0.949 19 N CB 1.563 39.926 38.487 -0.207 0.000 1.212 19 N HN 0.421 nan 8.380 nan 0.000 0.493 20 V N 3.291 123.084 119.914 -0.202 0.000 2.343 20 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 20 V C 1.549 177.614 176.094 -0.049 0.000 1.051 20 V CA 1.497 63.729 62.300 -0.113 0.000 1.036 20 V CB -0.350 31.517 31.823 0.074 0.000 0.654 20 V HN 0.546 nan 8.190 nan 0.000 0.451 21 D N -0.206 120.169 120.400 -0.041 0.000 2.104 21 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 21 D C 2.239 178.502 176.300 -0.060 0.000 0.994 21 D CA 1.528 55.510 54.000 -0.031 0.000 0.830 21 D CB -0.266 40.517 40.800 -0.028 0.000 0.959 21 D HN 0.501 nan 8.370 nan 0.000 0.452 22 E N 0.783 120.923 120.200 -0.100 0.000 2.028 22 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 22 E C 2.169 178.687 176.600 -0.138 0.000 0.988 22 E CA 0.799 57.127 56.400 -0.119 0.000 0.799 22 E CB -0.077 29.530 29.700 -0.155 0.000 0.755 22 E HN 0.065 nan 8.360 nan 0.000 0.447 23 V N 0.946 120.746 119.914 -0.190 0.000 2.490 23 V HA -0.184 3.936 4.120 -0.000 0.000 0.250 23 V C 2.500 178.529 176.094 -0.108 0.000 1.061 23 V CA 1.791 63.974 62.300 -0.196 0.000 1.064 23 V CB -0.876 30.778 31.823 -0.282 0.000 0.670 23 V HN 0.438 nan 8.190 nan 0.000 0.461 24 G N 0.066 108.826 108.800 -0.066 0.000 2.402 24 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.216 24 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.216 24 G C 1.632 176.513 174.900 -0.032 0.000 1.162 24 G CA 0.824 45.907 45.100 -0.027 0.000 0.777 24 G HN 0.563 nan 8.290 nan 0.000 0.539 25 G N 0.569 109.346 108.800 -0.038 0.000 2.422 25 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.218 25 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.218 25 G C 1.601 176.476 174.900 -0.040 0.000 1.146 25 G CA 1.325 46.406 45.100 -0.032 0.000 0.769 25 G HN 0.502 nan 8.290 nan 0.000 0.547 26 E N 0.846 121.013 120.200 -0.055 0.000 2.072 26 E HA 0.059 4.409 4.350 -0.000 0.000 0.191 26 E C 2.648 179.219 176.600 -0.048 0.000 0.985 26 E CA 1.451 57.819 56.400 -0.053 0.000 0.801 26 E CB -0.451 29.209 29.700 -0.066 0.000 0.750 26 E HN 0.284 nan 8.360 nan 0.000 0.452 27 A N 0.293 123.081 122.820 -0.053 0.000 1.897 27 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 27 A C 2.162 179.731 177.584 -0.025 0.000 1.181 27 A CA 1.313 53.324 52.037 -0.045 0.000 0.620 27 A CB -0.747 18.216 19.000 -0.062 0.000 0.821 27 A HN 0.376 nan 8.150 nan 0.000 0.443 28 L N 0.203 121.414 121.223 -0.021 0.000 2.046 28 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 28 L C 2.415 179.262 176.870 -0.038 0.000 1.077 28 L CA 2.287 57.118 54.840 -0.015 0.000 0.747 28 L CB -1.095 40.962 42.059 -0.004 0.000 0.896 28 L HN 0.309 nan 8.230 nan 0.000 0.432 29 G N -0.851 107.925 108.800 -0.041 0.000 2.446 29 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 29 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 29 G C 1.782 176.651 174.900 -0.051 0.000 1.168 29 G CA 0.840 45.913 45.100 -0.046 0.000 0.771 29 G HN 0.380 nan 8.290 nan 0.000 0.551 30 R N -0.589 119.881 120.500 -0.050 0.000 2.120 30 R HA 0.003 4.343 4.340 -0.000 0.000 0.234 30 R C 2.508 178.771 176.300 -0.062 0.000 1.123 30 R CA 1.040 57.100 56.100 -0.066 0.000 0.975 30 R CB -0.442 29.820 30.300 -0.063 0.000 0.866 30 R HN 0.392 nan 8.270 nan 0.000 0.446 31 L N 0.678 121.896 121.223 -0.008 0.000 2.012 31 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 31 L C 1.735 178.598 176.870 -0.011 0.000 1.073 31 L CA 1.725 56.599 54.840 0.058 0.000 0.748 31 L CB -0.273 41.830 42.059 0.072 0.000 0.891 31 L HN 0.060 nan 8.230 nan 0.000 0.431 32 L N -1.461 119.739 121.223 -0.039 0.000 2.291 32 L HA -0.085 4.255 4.340 -0.000 0.000 0.214 32 L C 2.242 179.054 176.870 -0.096 0.000 1.120 32 L CA 0.969 55.777 54.840 -0.053 0.000 0.799 32 L CB -0.689 41.349 42.059 -0.036 0.000 0.925 32 L HN 0.106 nan 8.230 nan 0.000 0.446 33 V N -1.933 117.912 119.914 -0.115 0.000 2.379 33 V HA -0.131 3.989 4.120 -0.000 0.000 0.243 33 V C 2.243 178.203 176.094 -0.223 0.000 1.035 33 V CA 1.082 63.302 62.300 -0.133 0.000 1.035 33 V CB -0.019 31.738 31.823 -0.111 0.000 0.673 33 V HN 0.164 nan 8.190 nan 0.000 0.457 34 V N -1.306 118.409 119.914 -0.332 0.000 2.453 34 V HA -0.122 3.998 4.120 -0.000 0.000 0.247 34 V C 0.767 176.325 176.094 -0.893 0.000 1.048 34 V CA 1.376 63.314 62.300 -0.604 0.000 1.049 34 V CB -0.545 30.825 31.823 -0.755 0.000 0.672 34 V HN 0.621 nan 8.190 nan 0.000 0.457 35 Y N 0.162 120.191 120.300 -0.453 0.000 2.658 35 Y HA 0.383 4.933 4.550 -0.000 0.000 0.362 35 Y C -1.752 173.543 175.900 -1.008 0.000 1.017 35 Y CA -2.860 54.590 58.100 -1.083 0.000 1.134 35 Y CB 0.452 38.253 38.460 -1.099 0.000 1.144 35 Y HN 0.161 nan 8.280 nan 0.000 0.655 36 P HA -0.156 nan 4.420 nan 0.000 0.228 36 P C 1.077 178.368 177.300 -0.015 0.000 1.151 36 P CA 1.168 64.181 63.100 -0.145 0.000 0.770 36 P CB -0.094 31.597 31.700 -0.015 0.000 0.786 37 W N 1.064 122.406 121.300 0.070 0.000 2.421 37 W HA -0.110 4.550 4.660 -0.000 0.000 0.270 37 W C 1.612 178.139 176.519 0.013 0.000 1.233 37 W CA 1.481 58.838 57.345 0.019 0.000 1.226 37 W CB -2.475 26.992 29.460 0.012 0.000 1.121 37 W HN -0.051 nan 8.180 nan 0.000 0.579 38 T N -1.476 113.002 114.554 -0.127 0.000 3.007 38 T HA -0.164 4.186 4.350 -0.000 0.000 0.270 38 T C 1.499 176.331 174.700 0.220 0.000 1.107 38 T CA 1.381 63.535 62.100 0.089 0.000 1.118 38 T CB -0.594 68.313 68.868 0.065 0.000 0.889 38 T HN 0.459 nan 8.240 nan 0.000 0.506 39 Q N 1.182 121.058 119.800 0.127 0.000 2.368 39 Q HA -0.123 4.217 4.340 -0.000 0.000 0.210 39 Q C 2.482 178.503 176.000 0.034 0.000 0.982 39 Q CA 1.168 57.079 55.803 0.180 0.000 0.884 39 Q CB -0.404 28.389 28.738 0.091 0.000 0.933 39 Q HN 0.768 nan 8.270 nan 0.000 0.460 40 R N -0.063 120.324 120.500 -0.188 0.000 2.200 40 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 40 R C 0.896 176.834 176.300 -0.603 0.000 1.127 40 R CA 1.344 57.195 56.100 -0.416 0.000 0.989 40 R CB -0.342 29.632 30.300 -0.544 0.000 0.869 40 R HN 0.191 nan 8.270 nan 0.000 0.459 41 F N -0.234 119.471 119.950 -0.407 0.000 2.797 41 F HA 0.232 4.759 4.527 -0.000 0.000 0.302 41 F C 0.363 175.494 175.800 -1.115 0.000 1.130 41 F CA 0.002 57.511 58.000 -0.817 0.000 1.387 41 F CB 0.277 38.577 39.000 -1.166 0.000 1.107 41 F HN -0.106 nan 8.300 nan 0.000 0.577 42 F N -0.656 119.165 119.950 -0.216 0.000 2.835 42 F HA 0.258 4.785 4.527 -0.000 0.000 0.342 42 F C 1.281 176.943 175.800 -0.230 0.000 1.202 42 F CA -0.963 56.730 58.000 -0.510 0.000 1.240 42 F CB -0.662 37.912 39.000 -0.710 0.000 1.005 42 F HN -0.075 nan 8.300 nan 0.000 0.507 43 E N 0.351 120.529 120.200 -0.036 0.000 2.130 43 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 43 E C 2.155 178.822 176.600 0.111 0.000 0.998 43 E CA 1.841 58.260 56.400 0.032 0.000 0.806 43 E CB -0.118 29.581 29.700 -0.003 0.000 0.738 43 E HN 0.394 nan 8.360 nan 0.000 0.459 44 S N -0.012 115.774 115.700 0.145 0.000 2.555 44 S HA -0.041 4.429 4.470 -0.000 0.000 0.230 44 S C 1.318 176.157 174.600 0.398 0.000 0.978 44 S CA 0.220 58.560 58.200 0.233 0.000 0.934 44 S CB -0.138 63.199 63.200 0.229 0.000 0.766 44 S HN 0.084 nan 8.310 nan 0.000 0.533 45 F N 2.590 122.601 119.950 0.102 0.000 2.780 45 F HA 0.400 4.927 4.527 -0.000 0.000 0.299 45 F C 1.952 177.783 175.800 0.051 0.000 1.146 45 F CA -0.493 57.556 58.000 0.083 0.000 1.428 45 F CB -0.611 38.450 39.000 0.102 0.000 1.115 45 F HN 0.483 nan 8.300 nan 0.000 0.583 46 G N 0.068 109.001 108.800 0.221 0.000 2.496 46 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.243 46 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.243 46 G C -0.564 174.400 174.900 0.108 0.000 1.176 46 G CA -0.240 44.934 45.100 0.124 0.000 0.940 46 G HN 0.168 nan 8.290 nan 0.000 0.573 47 D N 1.319 121.763 120.400 0.073 0.000 2.358 47 D HA 0.416 5.056 4.640 -0.000 0.000 0.258 47 D C 1.143 177.478 176.300 0.059 0.000 1.223 47 D CA 0.166 54.199 54.000 0.054 0.000 0.886 47 D CB 0.170 40.990 40.800 0.034 0.000 1.120 47 D HN 0.444 nan 8.370 nan 0.000 0.482 48 L N 2.999 124.255 121.223 0.056 0.000 3.289 48 L HA 0.075 4.415 4.340 -0.000 0.000 0.291 48 L C 1.684 178.572 176.870 0.029 0.000 1.279 48 L CA -0.149 54.720 54.840 0.049 0.000 1.025 48 L CB 0.290 42.390 42.059 0.068 0.000 1.413 48 L HN 0.320 nan 8.230 nan 0.000 0.593 49 S N -1.721 113.992 115.700 0.023 0.000 2.496 49 S HA 0.042 4.512 4.470 -0.000 0.000 0.224 49 S C 0.932 175.536 174.600 0.007 0.000 0.996 49 S CA 0.484 58.693 58.200 0.016 0.000 0.927 49 S CB -0.174 63.036 63.200 0.016 0.000 0.774 49 S HN 0.449 nan 8.310 nan 0.000 0.524 50 T N -3.216 111.339 114.554 0.002 0.000 2.864 50 T HA 0.581 4.931 4.350 -0.000 0.000 0.299 50 T C -2.778 171.914 174.700 -0.013 0.000 1.166 50 T CA -1.676 60.420 62.100 -0.006 0.000 1.007 50 T CB 1.337 70.201 68.868 -0.006 0.000 1.219 50 T HN -0.256 nan 8.240 nan 0.000 0.506 51 P HA -0.077 nan 4.420 nan 0.000 0.215 51 P C 0.901 178.186 177.300 -0.025 0.000 1.157 51 P CA 1.229 64.310 63.100 -0.032 0.000 0.874 51 P CB -0.034 31.642 31.700 -0.039 0.000 0.790 52 D N -0.878 119.510 120.400 -0.020 0.000 2.117 52 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 52 D C 2.026 178.319 176.300 -0.011 0.000 0.987 52 D CA 1.533 55.524 54.000 -0.016 0.000 0.829 52 D CB -0.926 39.865 40.800 -0.014 0.000 0.961 52 D HN 0.050 nan 8.370 nan 0.000 0.460 53 A N 0.533 123.349 122.820 -0.006 0.000 1.940 53 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 53 A C 2.500 180.087 177.584 0.005 0.000 1.176 53 A CA 1.418 53.456 52.037 0.002 0.000 0.631 53 A CB -0.687 18.318 19.000 0.009 0.000 0.814 53 A HN 0.165 nan 8.150 nan 0.000 0.446 54 V N -0.337 119.577 119.914 -0.000 0.000 2.283 54 V HA -0.223 3.897 4.120 -0.000 0.000 0.243 54 V C 2.660 178.748 176.094 -0.010 0.000 1.039 54 V CA 1.852 64.152 62.300 -0.000 0.000 1.016 54 V CB -0.623 31.192 31.823 -0.014 0.000 0.650 54 V HN 0.480 nan 8.190 nan 0.000 0.449 55 M N 0.685 120.273 119.600 -0.020 0.000 2.117 55 M HA -0.062 4.418 4.480 -0.000 0.000 0.262 55 M C 2.107 178.394 176.300 -0.022 0.000 1.065 55 M CA 2.062 57.347 55.300 -0.025 0.000 1.114 55 M CB -1.649 30.934 32.600 -0.028 0.000 1.361 55 M HN 0.447 nan 8.290 nan 0.000 0.408 56 G N -0.092 108.697 108.800 -0.018 0.000 3.042 56 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.212 56 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.212 56 G C 0.604 175.492 174.900 -0.020 0.000 1.166 56 G CA -0.278 44.810 45.100 -0.020 0.000 0.767 56 G HN 0.410 nan 8.290 nan 0.000 0.546 57 N N 1.403 120.094 118.700 -0.014 0.000 2.434 57 N HA 0.060 4.800 4.740 -0.000 0.000 0.268 57 N C -1.440 174.043 175.510 -0.045 0.000 1.256 57 N CA -1.192 51.849 53.050 -0.015 0.000 0.914 57 N CB 1.822 40.319 38.487 0.017 0.000 1.088 57 N HN -0.068 nan 8.380 nan 0.000 0.478 58 P HA -0.105 nan 4.420 nan 0.000 0.218 58 P C 0.784 177.999 177.300 -0.141 0.000 1.148 58 P CA 1.504 64.556 63.100 -0.080 0.000 0.822 58 P CB 0.348 32.006 31.700 -0.069 0.000 0.784 59 K N -0.753 119.505 120.400 -0.237 0.000 2.103 59 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 59 K C 1.966 178.260 176.600 -0.510 0.000 1.052 59 K CA 0.911 56.877 56.287 -0.535 0.000 0.945 59 K CB -0.721 31.232 32.500 -0.912 0.000 0.722 59 K HN -0.030 nan 8.250 nan 0.000 0.443 60 V N 2.013 121.820 119.914 -0.178 0.000 2.295 60 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 60 V C 2.023 178.124 176.094 0.013 0.000 1.049 60 V CA 1.784 64.108 62.300 0.040 0.000 1.024 60 V CB -0.359 31.488 31.823 0.041 0.000 0.648 60 V HN 0.291 nan 8.190 nan 0.000 0.447 61 K N 0.160 120.541 120.400 -0.031 0.000 2.057 61 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 61 K C 2.285 178.877 176.600 -0.013 0.000 1.049 61 K CA 1.512 57.785 56.287 -0.024 0.000 0.931 61 K CB -0.433 32.045 32.500 -0.037 0.000 0.714 61 K HN 0.482 nan 8.250 nan 0.000 0.440 62 A N 0.724 123.523 122.820 -0.034 0.000 1.930 62 A HA -0.205 4.114 4.320 -0.000 0.000 0.217 62 A C 1.918 179.538 177.584 0.060 0.000 1.175 62 A CA 1.666 53.697 52.037 -0.011 0.000 0.627 62 A CB -0.632 18.338 19.000 -0.049 0.000 0.815 62 A HN 0.328 nan 8.150 nan 0.000 0.443 63 H N -0.448 118.620 119.070 -0.002 0.000 2.395 63 H HA 0.052 4.608 4.556 -0.000 0.000 0.299 63 H C 2.184 177.578 175.328 0.110 0.000 1.070 63 H CA 1.457 57.580 56.048 0.124 0.000 1.356 63 H CB -0.475 29.478 29.762 0.318 0.000 1.401 63 H HN 0.350 nan 8.280 nan 0.000 0.524 64 G N 0.540 109.375 108.800 0.058 0.000 2.442 64 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 64 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 64 G C 1.536 176.428 174.900 -0.013 0.000 1.141 64 G CA 0.836 45.936 45.100 -0.000 0.000 0.763 64 G HN 0.405 nan 8.290 nan 0.000 0.554 65 K N 0.830 121.228 120.400 -0.003 0.000 2.057 65 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 65 K C 2.502 179.116 176.600 0.022 0.000 1.049 65 K CA 1.546 57.840 56.287 0.013 0.000 0.931 65 K CB -0.186 32.322 32.500 0.012 0.000 0.714 65 K HN 0.505 nan 8.250 nan 0.000 0.440 66 K N 1.118 121.508 120.400 -0.016 0.000 2.103 66 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 66 K C 1.981 178.584 176.600 0.005 0.000 1.052 66 K CA 1.111 57.396 56.287 -0.004 0.000 0.945 66 K CB -0.230 32.269 32.500 -0.001 0.000 0.722 66 K HN -0.130 nan 8.250 nan 0.000 0.443 67 V N 1.542 121.410 119.914 -0.077 0.000 2.261 67 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 67 V C 2.333 178.504 176.094 0.129 0.000 1.047 67 V CA 1.519 63.826 62.300 0.012 0.000 1.015 67 V CB -0.437 31.368 31.823 -0.030 0.000 0.642 67 V HN 0.288 nan 8.190 nan 0.000 0.446 68 L N 0.833 122.127 121.223 0.118 0.000 2.291 68 L HA 0.062 4.402 4.340 -0.000 0.000 0.214 68 L C 2.295 179.365 176.870 0.332 0.000 1.120 68 L CA 1.849 56.827 54.840 0.230 0.000 0.799 68 L CB -1.044 41.118 42.059 0.172 0.000 0.925 68 L HN 0.306 nan 8.230 nan 0.000 0.446 69 G N -1.135 107.799 108.800 0.223 0.000 2.421 69 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 69 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 69 G C 1.637 176.674 174.900 0.229 0.000 1.171 69 G CA 0.715 45.944 45.100 0.216 0.000 0.775 69 G HN 0.528 nan 8.290 nan 0.000 0.543 70 A N 0.301 123.257 122.820 0.227 0.000 1.902 70 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 70 A C 2.165 179.970 177.584 0.367 0.000 1.181 70 A CA 1.529 53.717 52.037 0.253 0.000 0.623 70 A CB -0.553 18.615 19.000 0.280 0.000 0.818 70 A HN 0.402 nan 8.150 nan 0.000 0.443 71 F N 0.811 120.901 119.950 0.233 0.000 2.069 71 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 71 F C 2.760 178.609 175.800 0.082 0.000 1.113 71 F CA 2.024 60.137 58.000 0.187 0.000 1.214 71 F CB -0.405 38.646 39.000 0.085 0.000 0.978 71 F HN 0.243 nan 8.300 nan 0.000 0.474 72 S N 0.037 115.931 115.700 0.323 0.000 2.359 72 S HA -0.231 4.239 4.470 -0.000 0.000 0.224 72 S C 1.812 176.414 174.600 0.003 0.000 1.035 72 S CA 1.895 60.194 58.200 0.164 0.000 1.018 72 S CB -0.686 62.876 63.200 0.603 0.000 0.876 72 S HN 0.504 nan 8.310 nan 0.000 0.448 73 D N 0.769 121.211 120.400 0.071 0.000 2.149 73 D HA -0.053 4.587 4.640 -0.000 0.000 0.198 73 D C 2.046 178.316 176.300 -0.049 0.000 0.990 73 D CA 1.315 55.325 54.000 0.017 0.000 0.839 73 D CB -1.055 39.763 40.800 0.029 0.000 0.948 73 D HN 0.559 nan 8.370 nan 0.000 0.460 74 G N 0.526 109.263 108.800 -0.104 0.000 2.471 74 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.219 74 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.219 74 G C 1.633 176.415 174.900 -0.197 0.000 1.125 74 G CA 0.072 45.081 45.100 -0.151 0.000 0.775 74 G HN 0.283 nan 8.290 nan 0.000 0.548 75 L N 0.482 121.495 121.223 -0.350 0.000 2.456 75 L HA 0.026 4.366 4.340 -0.000 0.000 0.224 75 L C 2.916 179.601 176.870 -0.308 0.000 1.148 75 L CA 0.611 55.207 54.840 -0.406 0.000 0.825 75 L CB -0.189 41.524 42.059 -0.577 0.000 0.937 75 L HN 0.293 nan 8.230 nan 0.000 0.450 76 A N -1.338 121.283 122.820 -0.332 0.000 2.251 76 A HA -0.013 4.307 4.320 -0.000 0.000 0.209 76 A C 0.450 177.584 177.584 -0.750 0.000 1.187 76 A CA 0.332 52.073 52.037 -0.494 0.000 0.823 76 A CB -0.579 18.096 19.000 -0.541 0.000 0.846 76 A HN 0.530 nan 8.150 nan 0.000 0.486 77 H N -1.242 117.734 119.070 -0.157 0.000 2.779 77 H HA 0.254 4.810 4.556 -0.000 0.000 0.230 77 H C 0.484 175.733 175.328 -0.131 0.000 1.365 77 H CA -0.602 55.361 56.048 -0.142 0.000 1.086 77 H CB 0.510 30.169 29.762 -0.171 0.000 2.038 77 H HN 0.136 nan 8.280 nan 0.000 0.558 78 L N 0.580 121.758 121.223 -0.075 0.000 2.362 78 L HA -0.087 4.253 4.340 -0.000 0.000 0.219 78 L C 1.085 177.925 176.870 -0.049 0.000 1.134 78 L CA 1.448 56.237 54.840 -0.085 0.000 0.807 78 L CB -0.248 41.736 42.059 -0.126 0.000 0.927 78 L HN 0.504 nan 8.230 nan 0.000 0.447 79 D N -1.306 119.077 120.400 -0.028 0.000 2.340 79 D HA -0.017 4.623 4.640 -0.000 0.000 0.220 79 D C 0.644 176.935 176.300 -0.015 0.000 1.039 79 D CA 0.357 54.347 54.000 -0.016 0.000 0.866 79 D CB 0.188 40.981 40.800 -0.013 0.000 0.913 79 D HN 0.193 nan 8.370 nan 0.000 0.523 80 N N 0.435 119.128 118.700 -0.012 0.000 2.664 80 N HA 0.120 4.860 4.740 -0.000 0.000 0.287 80 N C 0.733 176.215 175.510 -0.046 0.000 1.869 80 N CA -0.049 52.980 53.050 -0.035 0.000 0.832 80 N CB 0.040 38.498 38.487 -0.048 0.000 1.293 80 N HN -0.097 nan 8.380 nan 0.000 0.498 81 L N 0.102 121.315 121.223 -0.017 0.000 2.109 81 L HA -0.009 4.330 4.340 -0.000 0.000 0.207 81 L C 2.018 178.933 176.870 0.075 0.000 1.086 81 L CA 0.962 55.837 54.840 0.058 0.000 0.760 81 L CB -0.047 42.059 42.059 0.078 0.000 0.910 81 L HN 0.272 nan 8.230 nan 0.000 0.437 82 K N 0.089 120.474 120.400 -0.023 0.000 2.032 82 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 82 K C 2.145 178.734 176.600 -0.019 0.000 1.048 82 K CA 1.414 57.668 56.287 -0.055 0.000 0.927 82 K CB -0.532 31.821 32.500 -0.245 0.000 0.712 82 K HN 0.379 nan 8.250 nan 0.000 0.441 83 G N 0.454 109.218 108.800 -0.061 0.000 2.446 83 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 83 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 83 G C 1.493 176.307 174.900 -0.144 0.000 1.168 83 G CA 1.452 46.503 45.100 -0.082 0.000 0.771 83 G HN 0.228 nan 8.290 nan 0.000 0.551 84 T N 0.947 115.359 114.554 -0.236 0.000 2.665 84 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 84 T C 1.706 176.092 174.700 -0.523 0.000 1.035 84 T CA 1.245 63.063 62.100 -0.471 0.000 1.151 84 T CB -0.307 68.184 68.868 -0.628 0.000 0.862 84 T HN 0.236 nan 8.240 nan 0.000 0.438 85 F N 0.629 120.521 119.950 -0.098 0.000 2.693 85 F HA 0.511 5.038 4.527 0.000 0.000 0.303 85 F C 1.975 177.753 175.800 -0.037 0.000 1.097 85 F CA -0.608 57.342 58.000 -0.082 0.000 1.330 85 F CB -0.570 38.354 39.000 -0.127 0.000 1.067 85 F HN 0.091 nan 8.300 nan 0.000 0.565 86 A N 0.398 123.265 122.820 0.078 0.000 1.883 86 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 86 A C 2.399 180.032 177.584 0.080 0.000 1.186 86 A CA 2.599 54.689 52.037 0.088 0.000 0.624 86 A CB -1.279 17.749 19.000 0.048 0.000 0.822 86 A HN 0.396 nan 8.150 nan 0.000 0.444 87 T N -1.638 112.944 114.554 0.045 0.000 2.904 87 T HA 0.015 4.365 4.350 -0.000 0.000 0.267 87 T C 1.804 176.562 174.700 0.097 0.000 1.059 87 T CA 1.282 63.410 62.100 0.047 0.000 1.137 87 T CB -0.443 68.435 68.868 0.017 0.000 0.879 87 T HN 0.272 nan 8.240 nan 0.000 0.467 88 L N 1.015 122.325 121.223 0.146 0.000 2.141 88 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 88 L C 3.154 180.201 176.870 0.294 0.000 1.094 88 L CA 1.082 56.075 54.840 0.254 0.000 0.763 88 L CB -0.560 41.675 42.059 0.293 0.000 0.908 88 L HN 0.353 nan 8.230 nan 0.000 0.437 89 S N -0.022 115.794 115.700 0.194 0.000 2.348 89 S HA -0.224 4.246 4.470 -0.000 0.000 0.221 89 S C 1.824 176.508 174.600 0.139 0.000 1.033 89 S CA 1.585 59.919 58.200 0.224 0.000 1.010 89 S CB -0.085 63.253 63.200 0.230 0.000 0.891 89 S HN 0.431 nan 8.310 nan 0.000 0.442 90 E N 0.264 120.514 120.200 0.084 0.000 2.085 90 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 90 E C 2.092 178.679 176.600 -0.021 0.000 0.994 90 E CA 1.405 57.811 56.400 0.010 0.000 0.801 90 E CB -0.287 29.424 29.700 0.018 0.000 0.743 90 E HN 0.435 nan 8.360 nan 0.000 0.453 91 L N 0.309 121.554 121.223 0.036 0.000 2.027 91 L HA -0.174 4.166 4.340 -0.000 0.000 0.206 91 L C 1.977 178.801 176.870 -0.077 0.000 1.074 91 L CA 1.946 56.773 54.840 -0.021 0.000 0.745 91 L CB -0.278 41.780 42.059 -0.001 0.000 0.898 91 L HN 0.082 nan 8.230 nan 0.000 0.433 92 H N -2.157 116.914 119.070 0.002 0.000 2.457 92 H HA -0.157 4.399 4.556 -0.000 0.000 0.294 92 H C 2.316 177.579 175.328 -0.109 0.000 1.064 92 H CA 1.595 57.683 56.048 0.067 0.000 1.330 92 H CB -0.409 29.597 29.762 0.407 0.000 1.395 92 H HN 0.555 nan 8.280 nan 0.000 0.541 93 C N 0.289 119.373 119.300 -0.359 0.000 2.587 93 C HA -0.086 4.374 4.460 -0.000 0.000 0.282 93 C C 2.191 176.942 174.990 -0.398 0.000 1.277 93 C CA 1.085 59.653 59.018 -0.749 0.000 1.702 93 C CB -0.406 26.584 27.740 -1.251 0.000 2.113 93 C HN 0.532 nan 8.230 nan 0.000 0.490 94 D N 0.160 120.385 120.400 -0.292 0.000 2.194 94 D HA -0.015 4.625 4.640 -0.000 0.000 0.204 94 D C 2.245 178.321 176.300 -0.373 0.000 0.964 94 D CA 1.005 54.881 54.000 -0.206 0.000 0.846 94 D CB -0.233 40.540 40.800 -0.046 0.000 0.962 94 D HN 0.521 nan 8.370 nan 0.000 0.490 95 K N -0.155 120.010 120.400 -0.391 0.000 2.287 95 K HA 0.244 4.564 4.320 -0.000 0.000 0.199 95 K C 2.040 178.360 176.600 -0.467 0.000 1.061 95 K CA 0.167 56.246 56.287 -0.346 0.000 0.976 95 K CB 0.409 32.808 32.500 -0.168 0.000 0.898 95 K HN 0.168 nan 8.250 nan 0.000 0.492 96 L N 0.347 121.309 121.223 -0.435 0.000 2.556 96 L HA 0.153 4.493 4.340 -0.000 0.000 0.226 96 L C -0.293 176.494 176.870 -0.138 0.000 1.089 96 L CA -0.025 54.660 54.840 -0.259 0.000 0.864 96 L CB -0.365 41.536 42.059 -0.264 0.000 1.067 96 L HN 0.287 nan 8.230 nan 0.000 0.477 97 H N -0.357 118.721 119.070 0.013 0.000 2.677 97 H HA -0.108 4.448 4.556 -0.000 0.000 0.321 97 H C -0.348 175.063 175.328 0.138 0.000 1.171 97 H CA 0.133 56.227 56.048 0.078 0.000 1.139 97 H CB -1.994 27.816 29.762 0.080 0.000 1.515 97 H HN 0.060 nan 8.280 nan 0.000 0.423 98 V N 1.730 121.700 119.914 0.094 0.000 2.348 98 V HA 0.030 4.150 4.120 -0.000 0.000 0.270 98 V C 0.922 176.999 176.094 -0.028 0.000 1.037 98 V CA -0.616 61.556 62.300 -0.214 0.000 0.872 98 V CB 1.675 33.245 31.823 -0.421 0.000 1.002 98 V HN 0.332 nan 8.190 nan 0.000 0.464 99 D N 7.875 128.286 120.400 0.018 0.000 2.531 99 D HA 0.037 4.677 4.640 -0.000 0.000 0.239 99 D C -1.538 174.507 176.300 -0.424 0.000 1.144 99 D CA -1.442 52.513 54.000 -0.074 0.000 0.869 99 D CB 1.723 42.549 40.800 0.043 0.000 1.160 99 D HN 0.240 nan 8.370 nan 0.000 0.484 100 P HA -0.106 nan 4.420 nan 0.000 0.228 100 P C 0.893 177.927 177.300 -0.444 0.000 1.151 100 P CA 0.649 63.332 63.100 -0.695 0.000 0.770 100 P CB 0.247 31.668 31.700 -0.465 0.000 0.786 101 E N 0.699 120.731 120.200 -0.280 0.000 2.209 101 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 101 E C 1.450 177.939 176.600 -0.186 0.000 0.993 101 E CA 1.562 57.868 56.400 -0.156 0.000 0.819 101 E CB -1.030 28.628 29.700 -0.070 0.000 0.745 101 E HN 0.258 nan 8.360 nan 0.000 0.477 102 N N -0.883 117.631 118.700 -0.310 0.000 2.149 102 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 102 N C 1.152 176.535 175.510 -0.211 0.000 1.019 102 N CA 1.435 54.324 53.050 -0.269 0.000 0.857 102 N CB -0.242 38.053 38.487 -0.321 0.000 0.997 102 N HN 0.171 nan 8.380 nan 0.000 0.426 103 F N 0.996 120.895 119.950 -0.085 0.000 2.171 103 F HA -0.005 4.522 4.527 0.000 0.000 0.300 103 F C 2.232 177.984 175.800 -0.080 0.000 1.090 103 F CA 0.771 58.710 58.000 -0.102 0.000 1.293 103 F CB -0.619 38.290 39.000 -0.152 0.000 1.013 103 F HN -0.060 nan 8.300 nan 0.000 0.486 104 R N 0.238 120.783 120.500 0.075 0.000 2.073 104 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 104 R C 2.256 178.543 176.300 -0.021 0.000 1.134 104 R CA 1.272 57.385 56.100 0.023 0.000 0.952 104 R CB -0.693 29.602 30.300 -0.008 0.000 0.850 104 R HN 0.290 nan 8.270 nan 0.000 0.433 105 L N 0.257 121.425 121.223 -0.092 0.000 2.046 105 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 105 L C 2.351 179.185 176.870 -0.060 0.000 1.077 105 L CA 0.687 55.410 54.840 -0.195 0.000 0.747 105 L CB -0.410 41.407 42.059 -0.403 0.000 0.896 105 L HN 0.197 nan 8.230 nan 0.000 0.432 106 L N 0.282 121.502 121.223 -0.006 0.000 2.083 106 L HA -0.058 4.282 4.340 -0.000 0.000 0.209 106 L C 2.356 179.233 176.870 0.011 0.000 1.083 106 L CA 1.971 56.828 54.840 0.028 0.000 0.752 106 L CB -1.044 41.052 42.059 0.061 0.000 0.899 106 L HN 0.134 nan 8.230 nan 0.000 0.433 107 G N -0.668 108.148 108.800 0.027 0.000 2.440 107 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.218 107 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.218 107 G C 1.449 176.382 174.900 0.054 0.000 1.154 107 G CA 0.933 46.057 45.100 0.041 0.000 0.767 107 G HN 0.447 nan 8.290 nan 0.000 0.552 108 N N 0.094 118.827 118.700 0.056 0.000 2.270 108 N HA -0.051 4.689 4.740 -0.000 0.000 0.181 108 N C 2.321 177.879 175.510 0.079 0.000 1.016 108 N CA 0.770 53.868 53.050 0.080 0.000 0.870 108 N CB -0.323 38.212 38.487 0.079 0.000 0.979 108 N HN 0.194 nan 8.380 nan 0.000 0.431 109 V N 1.277 121.238 119.914 0.079 0.000 2.343 109 V HA -0.164 3.956 4.120 -0.000 0.000 0.247 109 V C 2.315 178.407 176.094 -0.003 0.000 1.051 109 V CA 0.997 63.332 62.300 0.059 0.000 1.036 109 V CB -0.505 31.365 31.823 0.078 0.000 0.654 109 V HN 0.211 nan 8.190 nan 0.000 0.451 110 L N 0.067 121.276 121.223 -0.023 0.000 2.046 110 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 110 L C 2.350 179.178 176.870 -0.070 0.000 1.077 110 L CA 1.850 56.648 54.840 -0.069 0.000 0.747 110 L CB -0.572 41.404 42.059 -0.137 0.000 0.896 110 L HN 0.120 nan 8.230 nan 0.000 0.432 111 V N -0.994 118.917 119.914 -0.004 0.000 2.332 111 V HA -0.368 3.752 4.120 -0.000 0.000 0.248 111 V C 2.654 178.659 176.094 -0.148 0.000 1.055 111 V CA 1.954 64.254 62.300 0.000 0.000 1.038 111 V CB -0.894 31.040 31.823 0.185 0.000 0.651 111 V HN 0.663 nan 8.190 nan 0.000 0.450 112 C N -0.783 118.482 119.300 -0.057 0.000 2.425 112 C HA -0.097 4.362 4.460 -0.000 0.000 0.277 112 C C 2.745 177.674 174.990 -0.101 0.000 1.280 112 C CA 0.824 59.804 59.018 -0.063 0.000 1.744 112 C CB -0.818 26.907 27.740 -0.024 0.000 1.989 112 C HN 0.450 nan 8.230 nan 0.000 0.491 113 V N 0.896 120.748 119.914 -0.103 0.000 2.358 113 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 113 V C 2.332 178.337 176.094 -0.148 0.000 1.047 113 V CA 1.756 64.009 62.300 -0.079 0.000 1.035 113 V CB -0.600 31.172 31.823 -0.086 0.000 0.658 113 V HN 0.547 nan 8.190 nan 0.000 0.452 114 L N 0.112 121.159 121.223 -0.294 0.000 2.046 114 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 114 L C 2.752 179.321 176.870 -0.503 0.000 1.077 114 L CA 1.656 56.264 54.840 -0.386 0.000 0.747 114 L CB -0.845 40.819 42.059 -0.657 0.000 0.896 114 L HN 0.365 nan 8.230 nan 0.000 0.432 115 A N -1.024 121.331 122.820 -0.776 0.000 1.877 115 A HA -0.289 4.031 4.320 -0.000 0.000 0.216 115 A C 2.252 179.827 177.584 -0.015 0.000 1.186 115 A CA 1.797 53.629 52.037 -0.342 0.000 0.620 115 A CB -1.027 17.907 19.000 -0.110 0.000 0.822 115 A HN 0.534 nan 8.150 nan 0.000 0.443 116 H N -2.032 116.960 119.070 -0.131 0.000 2.352 116 H HA -0.210 4.346 4.556 -0.000 0.000 0.299 116 H C 2.195 177.461 175.328 -0.103 0.000 1.097 116 H CA 1.776 57.772 56.048 -0.087 0.000 1.311 116 H CB -0.218 29.493 29.762 -0.086 0.000 1.377 116 H HN 0.738 nan 8.280 nan 0.000 0.504 117 H N -0.489 118.391 119.070 -0.317 0.000 2.333 117 H HA -0.112 4.444 4.556 -0.000 0.000 0.302 117 H C 1.453 176.476 175.328 -0.508 0.000 1.075 117 H CA 1.512 57.239 56.048 -0.535 0.000 1.348 117 H CB -0.037 29.305 29.762 -0.699 0.000 1.393 117 H HN 0.310 nan 8.280 nan 0.000 0.509 118 F N 0.366 120.250 119.950 -0.109 0.000 2.754 118 F HA 0.174 4.701 4.527 -0.000 0.000 0.297 118 F C 2.004 177.789 175.800 -0.025 0.000 1.122 118 F CA 0.708 58.671 58.000 -0.062 0.000 1.400 118 F CB -0.151 38.905 39.000 0.094 0.000 1.117 118 F HN 0.402 nan 8.300 nan 0.000 0.587 119 G N 1.720 110.592 108.800 0.121 0.000 2.611 119 G HA2 -0.447 3.513 3.960 -0.000 0.000 0.301 119 G HA3 -0.447 3.513 3.960 -0.000 0.000 0.301 119 G C 1.445 176.450 174.900 0.176 0.000 1.233 119 G CA 0.691 45.856 45.100 0.109 0.000 0.993 119 G HN 0.411 nan 8.290 nan 0.000 0.553 120 K N 1.183 121.655 120.400 0.120 0.000 2.280 120 K HA -0.079 4.241 4.320 -0.000 0.000 0.202 120 K C 2.082 178.753 176.600 0.119 0.000 1.047 120 K CA 2.115 58.467 56.287 0.108 0.000 0.942 120 K CB -0.124 32.416 32.500 0.067 0.000 0.739 120 K HN 0.683 nan 8.250 nan 0.000 0.457 121 E N 0.582 120.872 120.200 0.150 0.000 2.204 121 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 121 E C -0.076 176.608 176.600 0.139 0.000 0.989 121 E CA 0.258 56.734 56.400 0.126 0.000 0.824 121 E CB -0.055 29.734 29.700 0.149 0.000 0.756 121 E HN 0.348 nan 8.360 nan 0.000 0.477 122 F N 3.009 123.002 119.950 0.071 0.000 2.662 122 F HA 0.065 4.592 4.527 -0.000 0.000 0.365 122 F C 0.144 175.976 175.800 0.054 0.000 1.222 122 F CA -0.088 57.945 58.000 0.055 0.000 1.315 122 F CB -0.549 38.517 39.000 0.110 0.000 1.711 122 F HN -0.149 nan 8.300 nan 0.000 0.651 123 T N 1.512 115.980 114.554 -0.144 0.000 2.813 123 T HA 0.171 4.521 4.350 -0.000 0.000 0.297 123 T C -1.536 173.048 174.700 -0.194 0.000 1.036 123 T CA -1.423 60.612 62.100 -0.108 0.000 1.044 123 T CB 1.025 69.851 68.868 -0.070 0.000 0.993 123 T HN 0.144 nan 8.240 nan 0.000 0.535 124 P HA -0.023 nan 4.420 nan 0.000 0.216 124 P C -1.477 175.760 177.300 -0.105 0.000 1.153 124 P CA 1.237 64.286 63.100 -0.085 0.000 0.858 124 P CB -1.216 30.467 31.700 -0.027 0.000 0.789 125 P HA -0.090 nan 4.420 nan 0.000 0.217 125 P C 1.639 178.877 177.300 -0.103 0.000 1.150 125 P CA 0.972 64.028 63.100 -0.073 0.000 0.832 125 P CB -0.418 31.252 31.700 -0.050 0.000 0.787 126 V N -0.024 119.787 119.914 -0.173 0.000 2.358 126 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 126 V C 2.727 178.660 176.094 -0.267 0.000 1.047 126 V CA 1.855 64.044 62.300 -0.186 0.000 1.035 126 V CB -1.206 30.475 31.823 -0.237 0.000 0.658 126 V HN 0.184 nan 8.190 nan 0.000 0.452 127 Q N 0.098 119.544 119.800 -0.590 0.000 2.061 127 Q HA -0.259 4.081 4.340 -0.000 0.000 0.204 127 Q C 2.272 178.263 176.000 -0.015 0.000 0.984 127 Q CA 2.257 57.816 55.803 -0.406 0.000 0.846 127 Q CB -0.320 28.254 28.738 -0.274 0.000 0.902 127 Q HN 0.617 nan 8.270 nan 0.000 0.421 128 A N 0.800 123.597 122.820 -0.039 0.000 1.908 128 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 128 A C 2.287 179.882 177.584 0.018 0.000 1.181 128 A CA 1.957 53.998 52.037 0.007 0.000 0.627 128 A CB -1.040 17.954 19.000 -0.011 0.000 0.818 128 A HN 0.599 nan 8.150 nan 0.000 0.445 129 A N -1.584 121.236 122.820 -0.000 0.000 1.877 129 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 129 A C 2.086 179.637 177.584 -0.056 0.000 1.186 129 A CA 1.546 53.556 52.037 -0.044 0.000 0.620 129 A CB -0.841 18.111 19.000 -0.080 0.000 0.822 129 A HN 0.583 nan 8.150 nan 0.000 0.443 130 Y N 0.337 120.673 120.300 0.060 0.000 2.333 130 Y HA -0.197 4.353 4.550 -0.000 0.000 0.290 130 Y C 2.815 178.800 175.900 0.143 0.000 1.144 130 Y CA 1.616 59.812 58.100 0.159 0.000 1.228 130 Y CB 0.003 38.660 38.460 0.330 0.000 0.985 130 Y HN 0.344 nan 8.280 nan 0.000 0.542 131 Q N 0.361 120.294 119.800 0.223 0.000 2.119 131 Q HA -0.170 4.170 4.340 -0.000 0.000 0.201 131 Q C 1.989 178.034 176.000 0.075 0.000 0.972 131 Q CA 1.239 57.133 55.803 0.151 0.000 0.847 131 Q CB -0.241 28.565 28.738 0.114 0.000 0.903 131 Q HN 0.510 nan 8.270 nan 0.000 0.433 132 K N 0.094 120.508 120.400 0.023 0.000 2.057 132 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 132 K C 2.222 178.795 176.600 -0.046 0.000 1.049 132 K CA 1.186 57.451 56.287 -0.036 0.000 0.931 132 K CB -0.072 32.385 32.500 -0.072 0.000 0.714 132 K HN -0.027 nan 8.250 nan 0.000 0.440 133 V N 0.742 120.628 119.914 -0.046 0.000 2.295 133 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 133 V C 2.189 178.299 176.094 0.026 0.000 1.049 133 V CA 1.510 63.767 62.300 -0.072 0.000 1.024 133 V CB -0.272 31.462 31.823 -0.149 0.000 0.648 133 V HN 0.115 nan 8.190 nan 0.000 0.447 134 V N -0.156 119.848 119.914 0.150 0.000 2.548 134 V HA -0.172 3.948 4.120 -0.000 0.000 0.249 134 V C 2.596 178.741 176.094 0.085 0.000 1.055 134 V CA 1.761 64.184 62.300 0.204 0.000 1.065 134 V CB -0.489 31.481 31.823 0.245 0.000 0.681 134 V HN 0.549 nan 8.190 nan 0.000 0.462 135 A N 0.090 122.938 122.820 0.046 0.000 1.873 135 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 135 A C 2.393 179.960 177.584 -0.029 0.000 1.186 135 A CA 1.828 53.870 52.037 0.009 0.000 0.616 135 A CB -1.193 17.806 19.000 -0.001 0.000 0.823 135 A HN 0.519 nan 8.150 nan 0.000 0.442 136 G N -0.545 108.223 108.800 -0.053 0.000 2.418 136 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.217 136 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.217 136 G C 1.515 176.353 174.900 -0.103 0.000 1.158 136 G CA 1.286 46.338 45.100 -0.081 0.000 0.771 136 G HN 0.312 nan 8.290 nan 0.000 0.545 137 V N 1.469 121.302 119.914 -0.136 0.000 2.307 137 V HA -0.106 4.014 4.120 -0.000 0.000 0.245 137 V C 3.321 179.212 176.094 -0.337 0.000 1.045 137 V CA 2.020 64.131 62.300 -0.314 0.000 1.024 137 V CB -0.799 30.831 31.823 -0.322 0.000 0.651 137 V HN 0.476 nan 8.190 nan 0.000 0.449 138 A N 0.135 122.864 122.820 -0.151 0.000 1.902 138 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 138 A C 2.029 179.578 177.584 -0.057 0.000 1.181 138 A CA 2.289 54.280 52.037 -0.078 0.000 0.623 138 A CB -0.791 18.240 19.000 0.053 0.000 0.818 138 A HN 0.595 nan 8.150 nan 0.000 0.443 139 N N 0.020 118.693 118.700 -0.045 0.000 2.166 139 N HA -0.042 4.698 4.740 -0.000 0.000 0.186 139 N C 1.800 177.313 175.510 0.005 0.000 1.019 139 N CA 1.463 54.510 53.050 -0.005 0.000 0.856 139 N CB -0.303 38.179 38.487 -0.009 0.000 0.993 139 N HN 0.456 nan 8.380 nan 0.000 0.426 140 A N 0.380 123.164 122.820 -0.060 0.000 1.877 140 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 140 A C 2.096 179.680 177.584 -0.000 0.000 1.186 140 A CA 0.997 53.027 52.037 -0.013 0.000 0.620 140 A CB -0.766 18.256 19.000 0.036 0.000 0.822 140 A HN 0.257 nan 8.150 nan 0.000 0.443 141 L N -0.870 120.211 121.223 -0.236 0.000 2.201 141 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 141 L C 2.810 179.690 176.870 0.016 0.000 1.105 141 L CA 0.822 55.438 54.840 -0.373 0.000 0.775 141 L CB -0.294 40.983 42.059 -1.303 0.000 0.913 141 L HN 0.444 nan 8.230 nan 0.000 0.440 142 A N -1.421 121.445 122.820 0.077 0.000 2.123 142 A HA -0.179 4.141 4.320 -0.000 0.000 0.214 142 A C 1.974 179.709 177.584 0.252 0.000 1.152 142 A CA 0.746 52.832 52.037 0.082 0.000 0.728 142 A CB -0.589 18.418 19.000 0.012 0.000 0.814 142 A HN 0.442 nan 8.150 nan 0.000 0.464 143 H N 0.156 119.321 119.070 0.159 0.000 2.428 143 H HA 0.057 4.613 4.556 -0.000 0.000 0.296 143 H C 1.086 176.527 175.328 0.189 0.000 1.062 143 H CA 1.513 57.644 56.048 0.138 0.000 1.350 143 H CB 0.266 30.079 29.762 0.085 0.000 1.403 143 H HN 0.133 nan 8.280 nan 0.000 0.533 144 K N 0.363 120.905 120.400 0.237 0.000 2.417 144 K HA 0.028 4.348 4.320 -0.000 0.000 0.196 144 K C -0.633 176.109 176.600 0.237 0.000 1.023 144 K CA -0.165 56.212 56.287 0.149 0.000 1.122 144 K CB -0.363 32.217 32.500 0.132 0.000 0.850 144 K HN 0.289 nan 8.250 nan 0.000 0.521 145 Y N 1.635 122.011 120.300 0.126 0.000 2.480 145 Y HA 0.058 4.608 4.550 -0.000 0.000 0.338 145 Y C 1.181 177.181 175.900 0.167 0.000 1.220 145 Y CA 0.201 58.388 58.100 0.145 0.000 1.430 145 Y CB 0.443 38.956 38.460 0.089 0.000 1.311 145 Y HN 0.331 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.134 119.070 0.107 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.084 56.048 0.059 0.000 1.023 146 H CB 0.000 29.770 29.762 0.014 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496