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 1rq3_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 0.000 176.106 176.094 0.019 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 1 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 2 H N 5.758 124.803 119.070 -0.042 0.000 3.089 2 H HA 0.508 5.063 4.556 -0.002 0.000 0.262 2 H C -1.463 173.837 175.328 -0.046 0.000 1.160 2 H CA -0.003 56.021 56.048 -0.040 0.000 1.482 2 H CB 0.958 30.701 29.762 -0.031 0.000 1.511 2 H HN 0.445 nan 8.280 nan 0.000 0.483 3 L N 4.998 126.023 121.223 -0.329 0.000 2.362 3 L HA 0.155 4.494 4.340 -0.002 0.000 0.275 3 L C 0.459 177.125 176.870 -0.339 0.000 0.998 3 L CA -0.511 54.161 54.840 -0.281 0.000 0.820 3 L CB 2.006 43.955 42.059 -0.183 0.000 1.270 3 L HN 0.697 nan 8.230 nan 0.000 0.415 4 T N 1.563 115.951 114.554 -0.276 0.000 2.856 4 T HA 0.240 4.589 4.350 -0.002 0.000 0.306 4 T C -1.694 172.918 174.700 -0.147 0.000 1.062 4 T CA -0.938 61.039 62.100 -0.204 0.000 1.083 4 T CB 0.815 69.607 68.868 -0.126 0.000 0.984 4 T HN 0.569 nan 8.240 nan 0.000 0.542 5 P HA -0.075 nan 4.420 nan 0.000 0.218 5 P C 1.296 178.551 177.300 -0.076 0.000 1.149 5 P CA 0.930 63.977 63.100 -0.089 0.000 0.817 5 P CB 0.167 31.826 31.700 -0.068 0.000 0.785 6 E N 0.320 120.479 120.200 -0.068 0.000 2.208 6 E HA -0.127 4.222 4.350 -0.002 0.000 0.193 6 E C 2.010 178.572 176.600 -0.064 0.000 0.988 6 E CA 0.799 57.166 56.400 -0.055 0.000 0.828 6 E CB -0.146 29.529 29.700 -0.042 0.000 0.763 6 E HN 0.438 nan 8.360 nan 0.000 0.478 7 E N 0.448 120.598 120.200 -0.083 0.000 2.072 7 E HA -0.167 4.182 4.350 -0.002 0.000 0.191 7 E C 2.049 178.579 176.600 -0.116 0.000 0.985 7 E CA 0.893 57.234 56.400 -0.097 0.000 0.801 7 E CB -0.031 29.602 29.700 -0.111 0.000 0.750 7 E HN 0.029 nan 8.360 nan 0.000 0.452 8 K N 0.931 121.259 120.400 -0.120 0.000 2.209 8 K HA -0.138 4.181 4.320 -0.002 0.000 0.204 8 K C 2.212 178.759 176.600 -0.090 0.000 1.048 8 K CA 1.519 57.732 56.287 -0.124 0.000 0.940 8 K CB -0.021 32.407 32.500 -0.120 0.000 0.729 8 K HN 0.049 nan 8.250 nan 0.000 0.451 9 S N -0.402 115.259 115.700 -0.065 0.000 2.406 9 S HA 0.052 4.521 4.470 -0.002 0.000 0.224 9 S C 2.132 176.721 174.600 -0.017 0.000 1.030 9 S CA 0.514 58.692 58.200 -0.037 0.000 0.958 9 S CB -0.095 63.087 63.200 -0.030 0.000 0.811 9 S HN 0.361 nan 8.310 nan 0.000 0.489 10 A N 1.563 124.368 122.820 -0.025 0.000 1.883 10 A HA 0.044 4.363 4.320 -0.002 0.000 0.217 10 A C 2.401 180.011 177.584 0.045 0.000 1.186 10 A CA 1.835 53.874 52.037 0.005 0.000 0.624 10 A CB -1.258 17.736 19.000 -0.009 0.000 0.822 10 A HN 0.473 nan 8.150 nan 0.000 0.444 11 V N -0.462 119.423 119.914 -0.049 0.000 2.261 11 V HA -0.235 3.883 4.120 -0.002 0.000 0.246 11 V C 2.778 178.930 176.094 0.097 0.000 1.047 11 V CA 2.555 64.778 62.300 -0.128 0.000 1.015 11 V CB -1.193 30.371 31.823 -0.433 0.000 0.642 11 V HN 0.609 nan 8.190 nan 0.000 0.446 12 T N 0.141 114.719 114.554 0.040 0.000 2.746 12 T HA -0.146 4.203 4.350 -0.002 0.000 0.267 12 T C 2.044 176.833 174.700 0.148 0.000 1.039 12 T CA 1.519 63.682 62.100 0.105 0.000 1.142 12 T CB -0.440 68.445 68.868 0.028 0.000 0.866 12 T HN 0.570 nan 8.240 nan 0.000 0.444 13 A N 1.298 124.173 122.820 0.093 0.000 1.873 13 A HA -0.091 4.227 4.320 -0.002 0.000 0.218 13 A C 2.251 179.882 177.584 0.079 0.000 1.193 13 A CA 1.589 53.668 52.037 0.070 0.000 0.629 13 A CB -0.986 18.035 19.000 0.036 0.000 0.826 13 A HN 0.411 nan 8.150 nan 0.000 0.447 14 L N -1.420 119.863 121.223 0.101 0.000 2.046 14 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 14 L C 2.330 179.254 176.870 0.089 0.000 1.077 14 L CA 1.751 56.578 54.840 -0.022 0.000 0.747 14 L CB -0.493 41.578 42.059 0.021 0.000 0.896 14 L HN 0.696 nan 8.230 nan 0.000 0.432 15 W N 0.221 121.600 121.300 0.131 0.000 2.392 15 W HA -0.132 4.526 4.660 -0.003 0.000 0.279 15 W C 1.899 178.493 176.519 0.124 0.000 1.225 15 W CA 1.188 58.640 57.345 0.178 0.000 1.233 15 W CB -0.304 29.297 29.460 0.234 0.000 1.122 15 W HN 0.383 nan 8.180 nan 0.000 0.561 16 G N 0.632 109.541 108.800 0.181 0.000 2.470 16 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.220 16 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.220 16 G C 1.483 176.397 174.900 0.024 0.000 1.121 16 G CA 0.641 45.794 45.100 0.089 0.000 0.766 16 G HN 0.257 nan 8.290 nan 0.000 0.553 17 K N -0.293 120.123 120.400 0.028 0.000 2.374 17 K HA 0.228 4.546 4.320 -0.002 0.000 0.196 17 K C 0.093 176.750 176.600 0.094 0.000 1.023 17 K CA -0.305 56.038 56.287 0.093 0.000 1.103 17 K CB 0.980 33.597 32.500 0.195 0.000 0.848 17 K HN 0.122 nan 8.250 nan 0.000 0.528 18 V N 2.784 122.641 119.914 -0.095 0.000 2.583 18 V HA 0.017 4.136 4.120 -0.002 0.000 0.287 18 V C 0.192 176.125 176.094 -0.269 0.000 1.051 18 V CA -0.779 61.364 62.300 -0.261 0.000 1.010 18 V CB 1.046 32.387 31.823 -0.804 0.000 0.988 18 V HN 0.229 nan 8.190 nan 0.000 0.478 19 N N 4.122 122.700 118.700 -0.202 0.000 2.521 19 N HA 0.073 4.812 4.740 -0.002 0.000 0.236 19 N C 0.836 176.245 175.510 -0.168 0.000 1.067 19 N CA -0.045 52.920 53.050 -0.142 0.000 0.939 19 N CB 1.521 39.956 38.487 -0.087 0.000 1.201 19 N HN 0.559 nan 8.380 nan 0.000 0.511 20 V N 1.293 121.117 119.914 -0.151 0.000 2.490 20 V HA -0.138 3.981 4.120 -0.002 0.000 0.250 20 V C 1.269 177.336 176.094 -0.046 0.000 1.061 20 V CA 1.580 63.819 62.300 -0.102 0.000 1.064 20 V CB -0.298 31.546 31.823 0.035 0.000 0.670 20 V HN 0.329 nan 8.190 nan 0.000 0.461 21 D N 0.846 121.226 120.400 -0.033 0.000 2.092 21 D HA -0.202 4.437 4.640 -0.002 0.000 0.193 21 D C 2.197 178.476 176.300 -0.034 0.000 0.994 21 D CA 2.174 56.163 54.000 -0.019 0.000 0.828 21 D CB -0.338 40.455 40.800 -0.012 0.000 0.963 21 D HN 0.844 nan 8.370 nan 0.000 0.450 22 E N 0.655 120.827 120.200 -0.047 0.000 2.072 22 E HA -0.127 4.221 4.350 -0.002 0.000 0.191 22 E C 2.013 178.572 176.600 -0.069 0.000 0.985 22 E CA 0.908 57.284 56.400 -0.039 0.000 0.801 22 E CB -0.011 29.678 29.700 -0.018 0.000 0.750 22 E HN 0.036 nan 8.360 nan 0.000 0.452 23 V N 1.262 121.087 119.914 -0.148 0.000 2.515 23 V HA -0.140 3.979 4.120 -0.002 0.000 0.250 23 V C 2.478 178.486 176.094 -0.142 0.000 1.058 23 V CA 1.748 63.904 62.300 -0.241 0.000 1.064 23 V CB -0.786 30.815 31.823 -0.371 0.000 0.675 23 V HN 0.537 nan 8.190 nan 0.000 0.461 24 G N 0.332 109.080 108.800 -0.087 0.000 2.446 24 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.217 24 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.217 24 G C 1.641 176.513 174.900 -0.047 0.000 1.168 24 G CA 0.970 46.039 45.100 -0.051 0.000 0.771 24 G HN 0.570 nan 8.290 nan 0.000 0.551 25 G N 0.064 108.841 108.800 -0.037 0.000 2.422 25 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.218 25 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.218 25 G C 1.631 176.512 174.900 -0.032 0.000 1.146 25 G CA 1.003 46.087 45.100 -0.028 0.000 0.769 25 G HN 0.406 nan 8.290 nan 0.000 0.547 26 E N 0.490 120.669 120.200 -0.036 0.000 2.072 26 E HA -0.065 4.284 4.350 -0.002 0.000 0.191 26 E C 2.903 179.475 176.600 -0.047 0.000 0.985 26 E CA 0.984 57.368 56.400 -0.028 0.000 0.801 26 E CB -0.130 29.575 29.700 0.007 0.000 0.750 26 E HN 0.372 nan 8.360 nan 0.000 0.452 27 A N 0.873 123.654 122.820 -0.065 0.000 1.898 27 A HA -0.113 4.206 4.320 -0.002 0.000 0.214 27 A C 2.152 179.713 177.584 -0.039 0.000 1.183 27 A CA 0.743 52.743 52.037 -0.062 0.000 0.622 27 A CB -0.494 18.455 19.000 -0.084 0.000 0.824 27 A HN 0.224 nan 8.150 nan 0.000 0.444 28 L N 0.235 121.435 121.223 -0.039 0.000 2.017 28 L HA -0.009 4.330 4.340 -0.002 0.000 0.208 28 L C 2.430 179.271 176.870 -0.048 0.000 1.073 28 L CA 2.258 57.077 54.840 -0.035 0.000 0.745 28 L CB -1.052 40.984 42.059 -0.039 0.000 0.894 28 L HN 0.318 nan 8.230 nan 0.000 0.432 29 G N -0.856 107.917 108.800 -0.045 0.000 2.446 29 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.217 29 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.217 29 G C 1.762 176.630 174.900 -0.053 0.000 1.168 29 G CA 0.835 45.907 45.100 -0.046 0.000 0.771 29 G HN 0.384 nan 8.290 nan 0.000 0.551 30 R N -0.552 119.915 120.500 -0.055 0.000 2.115 30 R HA 0.037 4.375 4.340 -0.002 0.000 0.230 30 R C 2.500 178.760 176.300 -0.067 0.000 1.111 30 R CA 0.931 56.987 56.100 -0.073 0.000 0.976 30 R CB -0.460 29.796 30.300 -0.074 0.000 0.870 30 R HN 0.382 nan 8.270 nan 0.000 0.445 31 L N 1.138 122.351 121.223 -0.016 0.000 2.012 31 L HA -0.171 4.168 4.340 -0.002 0.000 0.210 31 L C 1.901 178.762 176.870 -0.014 0.000 1.073 31 L CA 1.736 56.603 54.840 0.046 0.000 0.748 31 L CB -0.232 41.866 42.059 0.066 0.000 0.891 31 L HN 0.128 nan 8.230 nan 0.000 0.431 32 L N -1.912 119.288 121.223 -0.038 0.000 2.217 32 L HA -0.119 4.219 4.340 -0.002 0.000 0.211 32 L C 2.301 179.122 176.870 -0.082 0.000 1.107 32 L CA 0.502 55.315 54.840 -0.044 0.000 0.783 32 L CB -0.566 41.472 42.059 -0.035 0.000 0.919 32 L HN 0.144 nan 8.230 nan 0.000 0.442 33 V N -0.800 119.054 119.914 -0.101 0.000 2.346 33 V HA -0.162 3.957 4.120 -0.002 0.000 0.244 33 V C 2.367 178.339 176.094 -0.204 0.000 1.037 33 V CA 1.167 63.394 62.300 -0.120 0.000 1.029 33 V CB 0.050 31.811 31.823 -0.104 0.000 0.663 33 V HN 0.158 nan 8.190 nan 0.000 0.454 34 V N -1.398 118.329 119.914 -0.312 0.000 2.453 34 V HA -0.133 3.986 4.120 -0.002 0.000 0.247 34 V C 0.881 176.462 176.094 -0.855 0.000 1.048 34 V CA 1.400 63.355 62.300 -0.575 0.000 1.049 34 V CB -0.585 30.788 31.823 -0.749 0.000 0.672 34 V HN 0.623 nan 8.190 nan 0.000 0.457 35 Y N -0.874 119.187 120.300 -0.399 0.000 2.638 35 Y HA 0.399 4.947 4.550 -0.003 0.000 0.367 35 Y C -1.898 173.495 175.900 -0.845 0.000 1.001 35 Y CA -3.056 54.474 58.100 -0.950 0.000 1.133 35 Y CB 0.197 38.064 38.460 -0.989 0.000 1.199 35 Y HN 0.211 nan 8.280 nan 0.000 0.642 36 P HA -0.194 nan 4.420 nan 0.000 0.220 36 P C 1.198 178.509 177.300 0.018 0.000 1.144 36 P CA 1.660 64.703 63.100 -0.095 0.000 0.800 36 P CB -0.104 31.610 31.700 0.023 0.000 0.772 37 W N -0.196 121.158 121.300 0.090 0.000 2.465 37 W HA -0.079 4.579 4.660 -0.003 0.000 0.268 37 W C 1.469 178.018 176.519 0.050 0.000 1.242 37 W CA 1.335 58.707 57.345 0.046 0.000 1.248 37 W CB -2.444 27.037 29.460 0.034 0.000 1.118 37 W HN -0.066 nan 8.180 nan 0.000 0.587 38 T N -1.551 112.960 114.554 -0.072 0.000 3.113 38 T HA -0.124 4.224 4.350 -0.002 0.000 0.263 38 T C 1.440 176.291 174.700 0.252 0.000 1.143 38 T CA 1.257 63.443 62.100 0.143 0.000 1.090 38 T CB -0.488 68.445 68.868 0.107 0.000 0.922 38 T HN 0.460 nan 8.240 nan 0.000 0.521 39 Q N 1.055 120.947 119.800 0.152 0.000 2.437 39 Q HA -0.026 4.313 4.340 -0.002 0.000 0.210 39 Q C 2.446 178.469 176.000 0.039 0.000 0.972 39 Q CA 0.688 56.610 55.803 0.198 0.000 0.903 39 Q CB -0.282 28.522 28.738 0.111 0.000 0.967 39 Q HN 0.760 nan 8.270 nan 0.000 0.486 40 R N -0.167 120.240 120.500 -0.155 0.000 2.200 40 R HA -0.143 4.196 4.340 -0.002 0.000 0.234 40 R C 0.828 176.777 176.300 -0.585 0.000 1.127 40 R CA 1.374 57.241 56.100 -0.389 0.000 0.989 40 R CB -0.343 29.638 30.300 -0.532 0.000 0.869 40 R HN 0.187 nan 8.270 nan 0.000 0.459 41 F N -0.411 119.334 119.950 -0.340 0.000 2.754 41 F HA 0.247 4.774 4.527 0.000 0.000 0.297 41 F C 0.448 175.628 175.800 -1.033 0.000 1.122 41 F CA -0.104 57.468 58.000 -0.714 0.000 1.400 41 F CB 0.323 38.738 39.000 -0.976 0.000 1.117 41 F HN -0.124 nan 8.300 nan 0.000 0.587 42 F N 0.326 120.164 119.950 -0.186 0.000 2.908 42 F HA 0.207 4.732 4.527 -0.003 0.000 0.328 42 F C 1.640 177.295 175.800 -0.242 0.000 1.211 42 F CA -0.980 56.718 58.000 -0.504 0.000 1.291 42 F CB -0.719 37.854 39.000 -0.712 0.000 0.962 42 F HN 0.067 nan 8.300 nan 0.000 0.505 43 E N -0.608 119.565 120.200 -0.044 0.000 2.347 43 E HA -0.134 4.215 4.350 -0.002 0.000 0.196 43 E C 1.613 178.275 176.600 0.103 0.000 1.008 43 E CA 1.303 57.723 56.400 0.033 0.000 0.852 43 E CB -0.201 29.497 29.700 -0.003 0.000 0.783 43 E HN 0.367 nan 8.360 nan 0.000 0.505 44 S N -0.257 115.529 115.700 0.144 0.000 2.603 44 S HA 0.035 4.504 4.470 -0.002 0.000 0.220 44 S C 1.011 175.849 174.600 0.397 0.000 0.967 44 S CA -0.293 58.042 58.200 0.225 0.000 0.920 44 S CB -0.341 62.990 63.200 0.218 0.000 0.773 44 S HN 0.143 nan 8.310 nan 0.000 0.529 45 F N 2.636 122.647 119.950 0.101 0.000 2.797 45 F HA 0.414 4.939 4.527 -0.002 0.000 0.302 45 F C 1.902 177.734 175.800 0.054 0.000 1.130 45 F CA -0.522 57.529 58.000 0.084 0.000 1.387 45 F CB -0.559 38.506 39.000 0.108 0.000 1.107 45 F HN 0.480 nan 8.300 nan 0.000 0.577 46 G N 0.199 109.128 108.800 0.214 0.000 2.496 46 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.243 46 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.243 46 G C -0.633 174.333 174.900 0.110 0.000 1.176 46 G CA -0.242 44.932 45.100 0.123 0.000 0.940 46 G HN 0.199 nan 8.290 nan 0.000 0.573 47 D N 1.248 121.694 120.400 0.076 0.000 2.339 47 D HA 0.476 5.115 4.640 -0.002 0.000 0.256 47 D C 1.098 177.437 176.300 0.063 0.000 1.214 47 D CA 0.072 54.107 54.000 0.058 0.000 0.877 47 D CB 0.205 41.027 40.800 0.037 0.000 1.111 47 D HN 0.472 nan 8.370 nan 0.000 0.478 48 L N 3.026 124.285 121.223 0.061 0.000 3.289 48 L HA 0.089 4.427 4.340 -0.002 0.000 0.291 48 L C 1.696 178.585 176.870 0.033 0.000 1.279 48 L CA -0.170 54.702 54.840 0.053 0.000 1.025 48 L CB 0.278 42.380 42.059 0.072 0.000 1.413 48 L HN 0.332 nan 8.230 nan 0.000 0.593 49 S N -1.619 114.097 115.700 0.027 0.000 2.436 49 S HA -0.003 4.466 4.470 -0.002 0.000 0.228 49 S C 1.045 175.651 174.600 0.009 0.000 1.014 49 S CA 0.682 58.894 58.200 0.019 0.000 0.950 49 S CB -0.308 62.903 63.200 0.018 0.000 0.784 49 S HN 0.477 nan 8.310 nan 0.000 0.504 50 T N -2.668 111.889 114.554 0.005 0.000 2.907 50 T HA 0.598 4.947 4.350 -0.002 0.000 0.290 50 T C -2.688 172.006 174.700 -0.010 0.000 1.066 50 T CA -1.897 60.200 62.100 -0.004 0.000 1.012 50 T CB 1.443 70.308 68.868 -0.004 0.000 1.184 50 T HN -0.218 nan 8.240 nan 0.000 0.522 51 P HA -0.049 nan 4.420 nan 0.000 0.215 51 P C 0.924 178.211 177.300 -0.022 0.000 1.153 51 P CA 1.074 64.157 63.100 -0.028 0.000 0.853 51 P CB 0.012 31.690 31.700 -0.037 0.000 0.788 52 D N -0.777 119.612 120.400 -0.017 0.000 2.183 52 D HA -0.065 4.573 4.640 -0.002 0.000 0.203 52 D C 1.968 178.263 176.300 -0.009 0.000 0.969 52 D CA 1.262 55.253 54.000 -0.015 0.000 0.842 52 D CB -0.626 40.166 40.800 -0.013 0.000 0.957 52 D HN 0.085 nan 8.370 nan 0.000 0.484 53 A N 0.806 123.624 122.820 -0.003 0.000 1.902 53 A HA -0.124 4.195 4.320 -0.002 0.000 0.217 53 A C 2.522 180.111 177.584 0.009 0.000 1.181 53 A CA 1.104 53.144 52.037 0.005 0.000 0.623 53 A CB -0.629 18.378 19.000 0.012 0.000 0.818 53 A HN 0.139 nan 8.150 nan 0.000 0.443 54 V N -0.154 119.763 119.914 0.004 0.000 2.283 54 V HA -0.226 3.892 4.120 -0.002 0.000 0.243 54 V C 2.627 178.719 176.094 -0.005 0.000 1.039 54 V CA 1.867 64.170 62.300 0.006 0.000 1.016 54 V CB -0.617 31.201 31.823 -0.008 0.000 0.650 54 V HN 0.485 nan 8.190 nan 0.000 0.449 55 M N 0.524 120.115 119.600 -0.015 0.000 2.213 55 M HA -0.030 4.449 4.480 -0.002 0.000 0.263 55 M C 2.009 178.300 176.300 -0.015 0.000 1.062 55 M CA 1.852 57.141 55.300 -0.019 0.000 1.105 55 M CB -1.488 31.098 32.600 -0.024 0.000 1.385 55 M HN 0.446 nan 8.290 nan 0.000 0.417 56 G N -0.374 108.419 108.800 -0.012 0.000 3.126 56 G HA2 -0.048 3.910 3.960 -0.002 0.000 0.224 56 G HA3 -0.048 3.910 3.960 -0.002 0.000 0.224 56 G C 0.545 175.437 174.900 -0.014 0.000 1.142 56 G CA -0.301 44.791 45.100 -0.014 0.000 0.759 56 G HN 0.366 nan 8.290 nan 0.000 0.550 57 N N 1.684 120.378 118.700 -0.009 0.000 2.440 57 N HA 0.064 4.803 4.740 -0.002 0.000 0.265 57 N C -1.202 174.284 175.510 -0.041 0.000 1.239 57 N CA -1.338 51.704 53.050 -0.014 0.000 0.909 57 N CB 2.013 40.509 38.487 0.015 0.000 1.066 57 N HN -0.040 nan 8.380 nan 0.000 0.474 58 P HA -0.117 nan 4.420 nan 0.000 0.220 58 P C 0.685 177.912 177.300 -0.122 0.000 1.148 58 P CA 1.372 64.431 63.100 -0.069 0.000 0.803 58 P CB 0.412 32.075 31.700 -0.061 0.000 0.782 59 K N -0.492 119.781 120.400 -0.211 0.000 2.116 59 K HA -0.005 4.313 4.320 -0.002 0.000 0.203 59 K C 2.085 178.467 176.600 -0.365 0.000 1.052 59 K CA 0.853 56.874 56.287 -0.444 0.000 0.952 59 K CB -0.640 31.365 32.500 -0.825 0.000 0.729 59 K HN -0.000 nan 8.250 nan 0.000 0.446 60 V N 2.199 122.031 119.914 -0.136 0.000 2.343 60 V HA -0.250 3.868 4.120 -0.002 0.000 0.247 60 V C 2.085 178.193 176.094 0.024 0.000 1.051 60 V CA 1.732 64.063 62.300 0.052 0.000 1.036 60 V CB -0.359 31.492 31.823 0.046 0.000 0.654 60 V HN 0.291 nan 8.190 nan 0.000 0.451 61 K N 0.132 120.521 120.400 -0.017 0.000 2.057 61 K HA -0.114 4.205 4.320 -0.002 0.000 0.207 61 K C 2.277 178.877 176.600 0.001 0.000 1.049 61 K CA 1.464 57.744 56.287 -0.011 0.000 0.931 61 K CB -0.379 32.109 32.500 -0.021 0.000 0.714 61 K HN 0.480 nan 8.250 nan 0.000 0.440 62 A N 0.764 123.579 122.820 -0.008 0.000 1.930 62 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 62 A C 1.916 179.552 177.584 0.087 0.000 1.175 62 A CA 1.551 53.599 52.037 0.018 0.000 0.627 62 A CB -0.646 18.348 19.000 -0.010 0.000 0.815 62 A HN 0.301 nan 8.150 nan 0.000 0.443 63 H N -0.121 118.961 119.070 0.019 0.000 2.387 63 H HA -0.016 4.538 4.556 -0.002 0.000 0.299 63 H C 2.197 177.588 175.328 0.104 0.000 1.090 63 H CA 1.540 57.663 56.048 0.125 0.000 1.332 63 H CB -0.586 29.355 29.762 0.298 0.000 1.386 63 H HN 0.347 nan 8.280 nan 0.000 0.516 64 G N 0.347 109.145 108.800 -0.005 0.000 2.440 64 G HA2 -0.335 3.623 3.960 -0.002 0.000 0.218 64 G HA3 -0.335 3.623 3.960 -0.002 0.000 0.218 64 G C 1.718 176.595 174.900 -0.038 0.000 1.154 64 G CA 0.910 45.980 45.100 -0.050 0.000 0.767 64 G HN 0.482 nan 8.290 nan 0.000 0.552 65 K N 0.578 120.973 120.400 -0.009 0.000 2.097 65 K HA -0.054 4.264 4.320 -0.002 0.000 0.205 65 K C 2.356 178.975 176.600 0.031 0.000 1.050 65 K CA 1.462 57.758 56.287 0.015 0.000 0.938 65 K CB -0.200 32.313 32.500 0.021 0.000 0.718 65 K HN 0.295 nan 8.250 nan 0.000 0.442 66 K N 0.421 120.827 120.400 0.010 0.000 2.025 66 K HA -0.089 4.230 4.320 -0.002 0.000 0.207 66 K C 1.928 178.544 176.600 0.027 0.000 1.049 66 K CA 1.289 57.595 56.287 0.032 0.000 0.933 66 K CB 0.053 32.585 32.500 0.053 0.000 0.714 66 K HN 0.015 nan 8.250 nan 0.000 0.438 67 V N 1.844 121.719 119.914 -0.066 0.000 2.295 67 V HA -0.259 3.860 4.120 -0.002 0.000 0.246 67 V C 2.350 178.508 176.094 0.108 0.000 1.049 67 V CA 1.496 63.794 62.300 -0.003 0.000 1.024 67 V CB -0.302 31.473 31.823 -0.080 0.000 0.648 67 V HN 0.402 nan 8.190 nan 0.000 0.447 68 L N 0.046 121.325 121.223 0.095 0.000 2.217 68 L HA -0.028 4.311 4.340 -0.002 0.000 0.211 68 L C 2.485 179.534 176.870 0.299 0.000 1.107 68 L CA 1.577 56.531 54.840 0.191 0.000 0.783 68 L CB -1.045 41.094 42.059 0.133 0.000 0.919 68 L HN 0.496 nan 8.230 nan 0.000 0.442 69 G N -0.435 108.490 108.800 0.207 0.000 2.421 69 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.216 69 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.216 69 G C 1.692 176.728 174.900 0.226 0.000 1.171 69 G CA 0.781 46.006 45.100 0.208 0.000 0.775 69 G HN 0.484 nan 8.290 nan 0.000 0.543 70 A N 0.120 123.072 122.820 0.221 0.000 1.969 70 A HA 0.126 4.445 4.320 -0.002 0.000 0.218 70 A C 2.134 179.919 177.584 0.336 0.000 1.169 70 A CA 1.440 53.621 52.037 0.240 0.000 0.635 70 A CB -0.468 18.688 19.000 0.260 0.000 0.810 70 A HN 0.410 nan 8.150 nan 0.000 0.445 71 F N 0.884 120.952 119.950 0.196 0.000 2.113 71 F HA -0.120 4.406 4.527 -0.002 0.000 0.297 71 F C 2.561 178.402 175.800 0.067 0.000 1.103 71 F CA 1.761 59.861 58.000 0.167 0.000 1.248 71 F CB -0.425 38.624 39.000 0.082 0.000 0.999 71 F HN 0.187 nan 8.300 nan 0.000 0.475 72 S N 0.346 116.270 115.700 0.372 0.000 2.365 72 S HA -0.272 4.197 4.470 -0.002 0.000 0.225 72 S C 1.544 176.170 174.600 0.045 0.000 1.039 72 S CA 1.959 60.298 58.200 0.232 0.000 1.033 72 S CB -0.608 62.883 63.200 0.486 0.000 0.887 72 S HN 0.486 nan 8.310 nan 0.000 0.447 73 D N 0.413 120.867 120.400 0.090 0.000 2.182 73 D HA -0.033 4.605 4.640 -0.002 0.000 0.201 73 D C 2.016 178.300 176.300 -0.027 0.000 0.986 73 D CA 1.162 55.186 54.000 0.040 0.000 0.847 73 D CB -0.544 40.278 40.800 0.036 0.000 0.942 73 D HN 0.457 nan 8.370 nan 0.000 0.467 74 G N 0.125 108.848 108.800 -0.130 0.000 2.422 74 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.218 74 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.218 74 G C 1.466 176.235 174.900 -0.218 0.000 1.140 74 G CA 0.076 45.047 45.100 -0.215 0.000 0.775 74 G HN 0.262 nan 8.290 nan 0.000 0.545 75 L N 0.543 121.568 121.223 -0.329 0.000 2.362 75 L HA 0.010 4.349 4.340 -0.002 0.000 0.219 75 L C 2.986 179.708 176.870 -0.246 0.000 1.134 75 L CA 0.718 55.340 54.840 -0.363 0.000 0.807 75 L CB -0.210 41.542 42.059 -0.512 0.000 0.927 75 L HN 0.340 nan 8.230 nan 0.000 0.447 76 A N -1.553 121.139 122.820 -0.213 0.000 2.218 76 A HA -0.043 4.276 4.320 -0.002 0.000 0.209 76 A C 0.647 177.887 177.584 -0.574 0.000 1.168 76 A CA 0.418 52.258 52.037 -0.328 0.000 0.804 76 A CB -0.447 18.367 19.000 -0.311 0.000 0.834 76 A HN 0.493 nan 8.150 nan 0.000 0.482 77 H N -1.082 117.890 119.070 -0.165 0.000 2.676 77 H HA 0.361 4.916 4.556 -0.002 0.000 0.238 77 H C 0.889 176.126 175.328 -0.151 0.000 1.276 77 H CA -0.352 55.602 56.048 -0.155 0.000 0.983 77 H CB 0.145 29.795 29.762 -0.186 0.000 2.000 77 H HN 0.234 nan 8.280 nan 0.000 0.584 78 L N -0.135 121.029 121.223 -0.097 0.000 2.187 78 L HA -0.170 4.169 4.340 -0.002 0.000 0.213 78 L C 1.120 177.948 176.870 -0.069 0.000 1.100 78 L CA 1.178 55.957 54.840 -0.102 0.000 0.765 78 L CB 0.039 42.015 42.059 -0.138 0.000 0.904 78 L HN 0.404 nan 8.230 nan 0.000 0.437 79 D N -0.622 119.744 120.400 -0.055 0.000 2.355 79 D HA -0.057 4.582 4.640 -0.002 0.000 0.218 79 D C 0.602 176.884 176.300 -0.029 0.000 1.004 79 D CA 0.701 54.677 54.000 -0.040 0.000 0.880 79 D CB -0.032 40.745 40.800 -0.037 0.000 0.911 79 D HN 0.166 nan 8.370 nan 0.000 0.528 80 N N 0.188 118.875 118.700 -0.022 0.000 2.651 80 N HA 0.121 4.860 4.740 -0.002 0.000 0.277 80 N C 0.777 176.251 175.510 -0.060 0.000 1.787 80 N CA -0.060 52.967 53.050 -0.040 0.000 0.818 80 N CB 0.045 38.510 38.487 -0.037 0.000 1.316 80 N HN -0.105 nan 8.380 nan 0.000 0.503 81 L N 0.216 121.417 121.223 -0.037 0.000 2.046 81 L HA -0.091 4.248 4.340 -0.002 0.000 0.208 81 L C 2.039 178.933 176.870 0.042 0.000 1.077 81 L CA 1.133 55.986 54.840 0.022 0.000 0.747 81 L CB -0.104 41.996 42.059 0.067 0.000 0.896 81 L HN 0.329 nan 8.230 nan 0.000 0.432 82 K N -0.071 120.294 120.400 -0.059 0.000 2.032 82 K HA -0.160 4.159 4.320 -0.002 0.000 0.209 82 K C 2.095 178.673 176.600 -0.037 0.000 1.048 82 K CA 1.490 57.678 56.287 -0.165 0.000 0.927 82 K CB -0.540 31.673 32.500 -0.479 0.000 0.712 82 K HN 0.404 nan 8.250 nan 0.000 0.441 83 G N 0.209 108.969 108.800 -0.066 0.000 2.418 83 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.217 83 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.217 83 G C 1.475 176.311 174.900 -0.106 0.000 1.158 83 G CA 1.264 46.335 45.100 -0.049 0.000 0.771 83 G HN 0.227 nan 8.290 nan 0.000 0.545 84 T N 0.728 115.151 114.554 -0.218 0.000 2.759 84 T HA -0.070 4.279 4.350 -0.002 0.000 0.269 84 T C 1.565 175.998 174.700 -0.445 0.000 1.042 84 T CA 0.912 62.746 62.100 -0.443 0.000 1.140 84 T CB -0.245 68.232 68.868 -0.652 0.000 0.864 84 T HN 0.225 nan 8.240 nan 0.000 0.455 85 F N 0.484 120.404 119.950 -0.051 0.000 2.664 85 F HA 0.538 5.064 4.527 -0.002 0.000 0.303 85 F C 1.951 177.771 175.800 0.033 0.000 1.092 85 F CA -0.952 57.031 58.000 -0.027 0.000 1.305 85 F CB -0.611 38.354 39.000 -0.059 0.000 1.054 85 F HN 0.071 nan 8.300 nan 0.000 0.565 86 A N 0.367 123.304 122.820 0.197 0.000 1.873 86 A HA -0.263 4.055 4.320 -0.002 0.000 0.218 86 A C 2.377 180.018 177.584 0.096 0.000 1.193 86 A CA 2.749 54.890 52.037 0.174 0.000 0.629 86 A CB -1.305 17.792 19.000 0.162 0.000 0.826 86 A HN 0.391 nan 8.150 nan 0.000 0.447 87 T N -2.443 112.154 114.554 0.073 0.000 2.867 87 T HA -0.030 4.319 4.350 -0.002 0.000 0.268 87 T C 1.634 176.391 174.700 0.095 0.000 1.057 87 T CA 1.256 63.390 62.100 0.057 0.000 1.136 87 T CB -0.273 68.616 68.868 0.035 0.000 0.874 87 T HN 0.081 nan 8.240 nan 0.000 0.466 88 L N 1.573 122.887 121.223 0.153 0.000 2.141 88 L HA 0.133 4.471 4.340 -0.002 0.000 0.209 88 L C 2.904 179.927 176.870 0.255 0.000 1.094 88 L CA 1.132 56.115 54.840 0.238 0.000 0.763 88 L CB -1.438 40.787 42.059 0.276 0.000 0.908 88 L HN 0.404 nan 8.230 nan 0.000 0.437 89 S N -0.713 115.079 115.700 0.153 0.000 2.348 89 S HA -0.199 4.270 4.470 -0.002 0.000 0.221 89 S C 1.883 176.515 174.600 0.054 0.000 1.033 89 S CA 1.397 59.678 58.200 0.135 0.000 1.010 89 S CB -0.057 63.212 63.200 0.115 0.000 0.891 89 S HN 0.494 nan 8.310 nan 0.000 0.442 90 E N 0.217 120.422 120.200 0.009 0.000 2.058 90 E HA -0.191 4.157 4.350 -0.002 0.000 0.194 90 E C 2.126 178.689 176.600 -0.062 0.000 0.997 90 E CA 1.492 57.865 56.400 -0.045 0.000 0.801 90 E CB -0.332 29.357 29.700 -0.019 0.000 0.746 90 E HN 0.450 nan 8.360 nan 0.000 0.450 91 L N 0.466 121.690 121.223 0.002 0.000 2.017 91 L HA -0.197 4.141 4.340 -0.002 0.000 0.208 91 L C 2.069 178.875 176.870 -0.107 0.000 1.073 91 L CA 1.951 56.764 54.840 -0.045 0.000 0.745 91 L CB -0.317 41.735 42.059 -0.012 0.000 0.894 91 L HN 0.100 nan 8.230 nan 0.000 0.432 92 H N -2.144 116.900 119.070 -0.043 0.000 2.421 92 H HA -0.176 4.379 4.556 -0.002 0.000 0.298 92 H C 2.344 177.585 175.328 -0.146 0.000 1.087 92 H CA 1.746 57.808 56.048 0.023 0.000 1.330 92 H CB -0.519 29.427 29.762 0.308 0.000 1.388 92 H HN 0.553 nan 8.280 nan 0.000 0.526 93 C N 0.308 119.366 119.300 -0.404 0.000 2.543 93 C HA -0.086 4.372 4.460 -0.002 0.000 0.281 93 C C 2.192 176.954 174.990 -0.380 0.000 1.276 93 C CA 1.109 59.659 59.018 -0.779 0.000 1.700 93 C CB -0.432 26.555 27.740 -1.256 0.000 2.093 93 C HN 0.553 nan 8.230 nan 0.000 0.488 94 D N 0.104 120.332 120.400 -0.287 0.000 2.213 94 D HA -0.005 4.634 4.640 -0.002 0.000 0.205 94 D C 2.117 178.219 176.300 -0.330 0.000 0.961 94 D CA 1.052 54.940 54.000 -0.186 0.000 0.853 94 D CB -0.229 40.543 40.800 -0.048 0.000 0.967 94 D HN 0.372 nan 8.370 nan 0.000 0.496 95 K N -0.055 120.123 120.400 -0.370 0.000 2.190 95 K HA 0.271 4.590 4.320 -0.002 0.000 0.202 95 K C 2.052 178.318 176.600 -0.557 0.000 1.045 95 K CA 0.244 56.306 56.287 -0.375 0.000 0.976 95 K CB -0.137 32.244 32.500 -0.198 0.000 0.849 95 K HN 0.058 nan 8.250 nan 0.000 0.468 96 L N 0.165 121.116 121.223 -0.453 0.000 2.375 96 L HA 0.086 4.425 4.340 -0.002 0.000 0.215 96 L C -0.365 176.411 176.870 -0.157 0.000 1.108 96 L CA 0.120 54.786 54.840 -0.290 0.000 0.830 96 L CB -0.423 41.465 42.059 -0.284 0.000 0.959 96 L HN 0.416 nan 8.230 nan 0.000 0.457 97 H N -0.741 118.338 119.070 0.015 0.000 2.756 97 H HA -0.100 4.455 4.556 -0.002 0.000 0.315 97 H C -0.350 175.073 175.328 0.158 0.000 1.210 97 H CA 0.101 56.198 56.048 0.081 0.000 1.150 97 H CB -2.130 27.682 29.762 0.083 0.000 1.463 97 H HN 0.058 nan 8.280 nan 0.000 0.427 98 V N 1.575 121.569 119.914 0.133 0.000 2.364 98 V HA 0.035 4.154 4.120 -0.002 0.000 0.272 98 V C 0.990 177.082 176.094 -0.004 0.000 1.036 98 V CA -0.570 61.659 62.300 -0.118 0.000 0.880 98 V CB 1.738 33.382 31.823 -0.299 0.000 0.991 98 V HN 0.306 nan 8.190 nan 0.000 0.460 99 D N 8.015 128.420 120.400 0.007 0.000 2.472 99 D HA 0.060 4.699 4.640 -0.002 0.000 0.248 99 D C -1.464 174.580 176.300 -0.426 0.000 1.174 99 D CA -1.588 52.353 54.000 -0.098 0.000 0.883 99 D CB 1.779 42.593 40.800 0.024 0.000 1.149 99 D HN 0.238 nan 8.370 nan 0.000 0.488 100 P HA -0.136 nan 4.420 nan 0.000 0.223 100 P C 0.959 177.968 177.300 -0.485 0.000 1.144 100 P CA 0.713 63.360 63.100 -0.755 0.000 0.783 100 P CB 0.291 31.697 31.700 -0.490 0.000 0.771 101 E N 0.590 120.613 120.200 -0.295 0.000 2.209 101 E HA -0.212 4.136 4.350 -0.002 0.000 0.196 101 E C 1.502 177.994 176.600 -0.179 0.000 0.993 101 E CA 1.535 57.839 56.400 -0.161 0.000 0.819 101 E CB -1.057 28.599 29.700 -0.073 0.000 0.745 101 E HN 0.270 nan 8.360 nan 0.000 0.477 102 N N -0.959 117.565 118.700 -0.294 0.000 2.149 102 N HA -0.141 4.598 4.740 -0.002 0.000 0.188 102 N C 1.130 176.546 175.510 -0.157 0.000 1.019 102 N CA 1.366 54.276 53.050 -0.234 0.000 0.857 102 N CB -0.222 38.099 38.487 -0.276 0.000 0.997 102 N HN 0.166 nan 8.380 nan 0.000 0.426 103 F N 1.009 120.917 119.950 -0.070 0.000 2.234 103 F HA 0.017 4.543 4.527 -0.001 0.000 0.299 103 F C 2.124 177.890 175.800 -0.057 0.000 1.087 103 F CA 0.721 58.672 58.000 -0.082 0.000 1.340 103 F CB -0.510 38.414 39.000 -0.128 0.000 1.031 103 F HN -0.014 nan 8.300 nan 0.000 0.500 104 R N 0.100 120.650 120.500 0.084 0.000 2.073 104 R HA -0.039 4.300 4.340 -0.002 0.000 0.229 104 R C 2.241 178.542 176.300 0.001 0.000 1.120 104 R CA 0.987 57.113 56.100 0.042 0.000 0.967 104 R CB -0.703 29.603 30.300 0.010 0.000 0.862 104 R HN 0.303 nan 8.270 nan 0.000 0.436 105 L N 0.616 121.800 121.223 -0.065 0.000 2.046 105 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 105 L C 2.444 179.292 176.870 -0.037 0.000 1.077 105 L CA 0.831 55.579 54.840 -0.154 0.000 0.747 105 L CB -0.428 41.436 42.059 -0.325 0.000 0.896 105 L HN 0.175 nan 8.230 nan 0.000 0.432 106 L N 0.180 121.413 121.223 0.016 0.000 2.083 106 L HA -0.086 4.253 4.340 -0.002 0.000 0.209 106 L C 2.339 179.230 176.870 0.035 0.000 1.083 106 L CA 2.020 56.887 54.840 0.045 0.000 0.752 106 L CB -0.976 41.127 42.059 0.074 0.000 0.899 106 L HN 0.143 nan 8.230 nan 0.000 0.433 107 G N -0.715 108.119 108.800 0.057 0.000 2.446 107 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.217 107 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.217 107 G C 1.452 176.400 174.900 0.080 0.000 1.168 107 G CA 0.878 46.023 45.100 0.075 0.000 0.771 107 G HN 0.444 nan 8.290 nan 0.000 0.551 108 N N 0.314 119.060 118.700 0.076 0.000 2.120 108 N HA -0.098 4.640 4.740 -0.002 0.000 0.188 108 N C 2.318 177.882 175.510 0.090 0.000 1.024 108 N CA 1.098 54.203 53.050 0.092 0.000 0.852 108 N CB -0.563 37.974 38.487 0.085 0.000 1.003 108 N HN 0.190 nan 8.380 nan 0.000 0.424 109 V N 1.226 121.191 119.914 0.085 0.000 2.407 109 V HA -0.157 3.962 4.120 -0.002 0.000 0.248 109 V C 2.312 178.408 176.094 0.003 0.000 1.055 109 V CA 0.910 63.248 62.300 0.063 0.000 1.049 109 V CB -0.474 31.396 31.823 0.079 0.000 0.662 109 V HN 0.202 nan 8.190 nan 0.000 0.455 110 L N -0.085 121.130 121.223 -0.013 0.000 2.046 110 L HA -0.106 4.232 4.340 -0.002 0.000 0.208 110 L C 2.347 179.179 176.870 -0.063 0.000 1.077 110 L CA 1.813 56.614 54.840 -0.065 0.000 0.747 110 L CB -0.490 41.505 42.059 -0.108 0.000 0.896 110 L HN 0.121 nan 8.230 nan 0.000 0.432 111 V N -1.119 118.805 119.914 0.018 0.000 2.295 111 V HA -0.366 3.753 4.120 -0.002 0.000 0.246 111 V C 2.637 178.697 176.094 -0.056 0.000 1.049 111 V CA 1.934 64.266 62.300 0.053 0.000 1.024 111 V CB -0.819 31.133 31.823 0.215 0.000 0.648 111 V HN 0.648 nan 8.190 nan 0.000 0.447 112 C N -0.684 118.614 119.300 -0.004 0.000 2.413 112 C HA -0.124 4.335 4.460 -0.002 0.000 0.276 112 C C 2.746 177.697 174.990 -0.066 0.000 1.248 112 C CA 0.921 59.928 59.018 -0.018 0.000 1.742 112 C CB -0.922 26.818 27.740 0.000 0.000 2.017 112 C HN 0.449 nan 8.230 nan 0.000 0.481 113 V N 0.863 120.724 119.914 -0.089 0.000 2.343 113 V HA -0.211 3.908 4.120 -0.002 0.000 0.247 113 V C 2.339 178.332 176.094 -0.168 0.000 1.051 113 V CA 1.795 64.047 62.300 -0.080 0.000 1.036 113 V CB -0.605 31.136 31.823 -0.138 0.000 0.654 113 V HN 0.556 nan 8.190 nan 0.000 0.451 114 L N 0.084 121.105 121.223 -0.336 0.000 2.046 114 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 114 L C 2.704 179.246 176.870 -0.548 0.000 1.077 114 L CA 1.624 56.184 54.840 -0.468 0.000 0.747 114 L CB -0.766 40.853 42.059 -0.733 0.000 0.896 114 L HN 0.367 nan 8.230 nan 0.000 0.432 115 A N -1.281 121.137 122.820 -0.670 0.000 1.930 115 A HA -0.258 4.060 4.320 -0.002 0.000 0.217 115 A C 2.247 179.823 177.584 -0.014 0.000 1.175 115 A CA 1.488 53.341 52.037 -0.307 0.000 0.627 115 A CB -0.889 18.091 19.000 -0.033 0.000 0.815 115 A HN 0.512 nan 8.150 nan 0.000 0.443 116 H N -1.583 117.433 119.070 -0.091 0.000 2.353 116 H HA -0.147 4.408 4.556 -0.002 0.000 0.300 116 H C 2.007 177.281 175.328 -0.090 0.000 1.090 116 H CA 1.761 57.781 56.048 -0.047 0.000 1.327 116 H CB -0.111 29.648 29.762 -0.006 0.000 1.383 116 H HN 0.695 nan 8.280 nan 0.000 0.508 117 H N -1.202 117.666 119.070 -0.337 0.000 2.363 117 H HA -0.090 4.464 4.556 -0.002 0.000 0.301 117 H C 1.612 176.566 175.328 -0.622 0.000 1.074 117 H CA 1.130 56.828 56.048 -0.584 0.000 1.354 117 H CB 0.105 29.413 29.762 -0.755 0.000 1.397 117 H HN 0.334 nan 8.280 nan 0.000 0.516 118 F N 0.309 120.241 119.950 -0.031 0.000 2.754 118 F HA 0.156 4.682 4.527 -0.002 0.000 0.297 118 F C 1.923 177.736 175.800 0.023 0.000 1.122 118 F CA 0.584 58.581 58.000 -0.005 0.000 1.400 118 F CB -0.085 38.934 39.000 0.030 0.000 1.117 118 F HN 0.242 nan 8.300 nan 0.000 0.587 119 G N 1.804 110.685 108.800 0.135 0.000 2.634 119 G HA2 -0.445 3.513 3.960 -0.002 0.000 0.309 119 G HA3 -0.445 3.513 3.960 -0.002 0.000 0.309 119 G C 1.509 176.519 174.900 0.184 0.000 1.265 119 G CA 0.771 45.941 45.100 0.117 0.000 0.998 119 G HN 0.274 nan 8.290 nan 0.000 0.551 120 K N 1.331 121.812 120.400 0.134 0.000 2.211 120 K HA -0.088 4.231 4.320 -0.002 0.000 0.204 120 K C 2.032 178.720 176.600 0.147 0.000 1.047 120 K CA 2.184 58.545 56.287 0.124 0.000 0.935 120 K CB -0.526 32.023 32.500 0.081 0.000 0.728 120 K HN 0.740 nan 8.250 nan 0.000 0.452 121 E N -0.032 120.274 120.200 0.177 0.000 2.267 121 E HA -0.119 4.229 4.350 -0.002 0.000 0.197 121 E C -0.412 176.304 176.600 0.192 0.000 0.998 121 E CA 0.237 56.730 56.400 0.155 0.000 0.830 121 E CB -0.077 29.718 29.700 0.157 0.000 0.751 121 E HN 0.250 nan 8.360 nan 0.000 0.491 122 F N 2.127 122.128 119.950 0.086 0.000 2.541 122 F HA 0.095 4.621 4.527 -0.002 0.000 0.351 122 F C 0.260 176.102 175.800 0.069 0.000 1.209 122 F CA -0.492 57.551 58.000 0.072 0.000 1.277 122 F CB -0.198 38.870 39.000 0.114 0.000 1.632 122 F HN -0.222 nan 8.300 nan 0.000 0.619 123 T N 2.154 116.671 114.554 -0.061 0.000 2.828 123 T HA 0.245 4.593 4.350 -0.002 0.000 0.290 123 T C -1.632 172.972 174.700 -0.159 0.000 1.019 123 T CA -1.497 60.564 62.100 -0.064 0.000 1.031 123 T CB 1.149 69.994 68.868 -0.038 0.000 1.001 123 T HN 0.186 nan 8.240 nan 0.000 0.531 124 P HA -0.042 nan 4.420 nan 0.000 0.215 124 P C -1.453 175.784 177.300 -0.106 0.000 1.157 124 P CA 1.355 64.406 63.100 -0.082 0.000 0.874 124 P CB -1.205 30.478 31.700 -0.028 0.000 0.790 125 P HA -0.093 nan 4.420 nan 0.000 0.217 125 P C 1.613 178.850 177.300 -0.105 0.000 1.150 125 P CA 0.993 64.048 63.100 -0.074 0.000 0.832 125 P CB -0.424 31.246 31.700 -0.050 0.000 0.787 126 V N 0.007 119.824 119.914 -0.162 0.000 2.358 126 V HA -0.261 3.858 4.120 -0.002 0.000 0.246 126 V C 2.750 178.693 176.094 -0.252 0.000 1.047 126 V CA 1.859 64.059 62.300 -0.166 0.000 1.035 126 V CB -1.216 30.498 31.823 -0.182 0.000 0.658 126 V HN 0.185 nan 8.190 nan 0.000 0.452 127 Q N 0.302 119.745 119.800 -0.594 0.000 2.045 127 Q HA -0.283 4.056 4.340 -0.002 0.000 0.206 127 Q C 2.270 178.240 176.000 -0.049 0.000 0.991 127 Q CA 2.485 58.019 55.803 -0.449 0.000 0.851 127 Q CB -0.375 28.160 28.738 -0.338 0.000 0.911 127 Q HN 0.598 nan 8.270 nan 0.000 0.418 128 A N 0.779 123.563 122.820 -0.059 0.000 1.948 128 A HA -0.214 4.104 4.320 -0.002 0.000 0.220 128 A C 2.288 179.876 177.584 0.006 0.000 1.177 128 A CA 2.096 54.130 52.037 -0.005 0.000 0.636 128 A CB -1.076 17.914 19.000 -0.017 0.000 0.815 128 A HN 0.628 nan 8.150 nan 0.000 0.449 129 A N -1.751 121.056 122.820 -0.020 0.000 1.873 129 A HA -0.057 4.262 4.320 -0.002 0.000 0.215 129 A C 2.087 179.626 177.584 -0.074 0.000 1.186 129 A CA 1.509 53.505 52.037 -0.068 0.000 0.616 129 A CB -0.792 18.137 19.000 -0.120 0.000 0.823 129 A HN 0.565 nan 8.150 nan 0.000 0.442 130 Y N 0.402 120.729 120.300 0.045 0.000 2.274 130 Y HA -0.203 4.346 4.550 -0.002 0.000 0.290 130 Y C 2.828 178.805 175.900 0.128 0.000 1.145 130 Y CA 1.735 59.918 58.100 0.138 0.000 1.203 130 Y CB -0.019 38.616 38.460 0.292 0.000 0.984 130 Y HN 0.341 nan 8.280 nan 0.000 0.533 131 Q N 0.340 120.268 119.800 0.213 0.000 2.079 131 Q HA -0.173 4.166 4.340 -0.002 0.000 0.200 131 Q C 2.025 178.082 176.000 0.096 0.000 0.974 131 Q CA 1.327 57.224 55.803 0.156 0.000 0.840 131 Q CB -0.266 28.542 28.738 0.117 0.000 0.898 131 Q HN 0.510 nan 8.270 nan 0.000 0.430 132 K N 0.088 120.518 120.400 0.051 0.000 2.057 132 K HA -0.084 4.235 4.320 -0.002 0.000 0.207 132 K C 2.242 178.843 176.600 0.002 0.000 1.049 132 K CA 1.193 57.491 56.287 0.018 0.000 0.931 132 K CB -0.110 32.386 32.500 -0.007 0.000 0.714 132 K HN -0.029 nan 8.250 nan 0.000 0.440 133 V N 1.552 121.453 119.914 -0.021 0.000 2.261 133 V HA -0.243 3.875 4.120 -0.002 0.000 0.246 133 V C 2.429 178.549 176.094 0.044 0.000 1.047 133 V CA 2.017 64.288 62.300 -0.048 0.000 1.015 133 V CB -0.600 31.138 31.823 -0.142 0.000 0.642 133 V HN 0.267 nan 8.190 nan 0.000 0.446 134 V N -0.574 119.439 119.914 0.164 0.000 2.407 134 V HA -0.150 3.969 4.120 -0.002 0.000 0.248 134 V C 2.459 178.614 176.094 0.102 0.000 1.055 134 V CA 1.938 64.360 62.300 0.203 0.000 1.049 134 V CB -1.396 30.568 31.823 0.235 0.000 0.662 134 V HN 0.391 nan 8.190 nan 0.000 0.455 135 A N 1.349 124.213 122.820 0.073 0.000 1.902 135 A HA 0.071 4.390 4.320 -0.002 0.000 0.217 135 A C 2.398 179.991 177.584 0.014 0.000 1.181 135 A CA 1.933 53.997 52.037 0.044 0.000 0.623 135 A CB -1.477 17.547 19.000 0.041 0.000 0.818 135 A HN 0.713 nan 8.150 nan 0.000 0.443 136 G N -0.677 108.122 108.800 -0.002 0.000 2.402 136 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.216 136 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.216 136 G C 1.486 176.353 174.900 -0.054 0.000 1.162 136 G CA 1.180 46.265 45.100 -0.025 0.000 0.777 136 G HN 0.307 nan 8.290 nan 0.000 0.539 137 V N 1.483 121.346 119.914 -0.086 0.000 2.358 137 V HA -0.094 4.025 4.120 -0.002 0.000 0.246 137 V C 3.304 179.238 176.094 -0.267 0.000 1.047 137 V CA 1.910 64.080 62.300 -0.217 0.000 1.035 137 V CB -0.727 30.957 31.823 -0.233 0.000 0.658 137 V HN 0.464 nan 8.190 nan 0.000 0.452 138 A N 0.446 123.199 122.820 -0.111 0.000 1.902 138 A HA -0.230 4.088 4.320 -0.002 0.000 0.217 138 A C 2.069 179.633 177.584 -0.033 0.000 1.181 138 A CA 2.052 54.057 52.037 -0.053 0.000 0.623 138 A CB -0.676 18.370 19.000 0.077 0.000 0.818 138 A HN 0.577 nan 8.150 nan 0.000 0.443 139 N N 0.508 119.198 118.700 -0.017 0.000 2.120 139 N HA -0.112 4.627 4.740 -0.002 0.000 0.188 139 N C 1.860 177.388 175.510 0.031 0.000 1.024 139 N CA 1.625 54.683 53.050 0.014 0.000 0.852 139 N CB -0.606 37.888 38.487 0.011 0.000 1.003 139 N HN 0.475 nan 8.380 nan 0.000 0.424 140 A N 0.905 123.715 122.820 -0.017 0.000 1.902 140 A HA -0.025 4.294 4.320 -0.002 0.000 0.217 140 A C 2.330 179.962 177.584 0.081 0.000 1.181 140 A CA 0.867 52.934 52.037 0.049 0.000 0.623 140 A CB -0.714 18.334 19.000 0.081 0.000 0.818 140 A HN 0.231 nan 8.150 nan 0.000 0.443 141 L N -1.003 120.099 121.223 -0.202 0.000 2.275 141 L HA -0.113 4.225 4.340 -0.002 0.000 0.215 141 L C 2.680 179.579 176.870 0.049 0.000 1.119 141 L CA 0.801 55.446 54.840 -0.325 0.000 0.790 141 L CB -0.199 41.187 42.059 -1.122 0.000 0.919 141 L HN 0.440 nan 8.230 nan 0.000 0.443 142 A N -1.060 121.832 122.820 0.120 0.000 2.238 142 A HA -0.119 4.200 4.320 -0.002 0.000 0.210 142 A C 1.890 179.641 177.584 0.278 0.000 1.179 142 A CA 0.592 52.716 52.037 0.145 0.000 0.827 142 A CB -0.701 18.299 19.000 -0.001 0.000 0.856 142 A HN 0.628 nan 8.150 nan 0.000 0.488 143 H N -0.845 118.330 119.070 0.176 0.000 2.495 143 H HA 0.133 4.687 4.556 -0.002 0.000 0.287 143 H C 1.063 176.506 175.328 0.191 0.000 1.033 143 H CA 1.547 57.684 56.048 0.147 0.000 1.307 143 H CB 0.171 29.986 29.762 0.089 0.000 1.401 143 H HN 0.093 nan 8.280 nan 0.000 0.555 144 K N 0.739 120.996 120.400 -0.237 0.000 2.437 144 K HA 0.045 4.363 4.320 -0.002 0.000 0.198 144 K C -0.737 175.933 176.600 0.117 0.000 1.024 144 K CA -0.181 56.001 56.287 -0.175 0.000 1.148 144 K CB -0.240 32.121 32.500 -0.231 0.000 0.860 144 K HN 0.333 nan 8.250 nan 0.000 0.515 145 Y N 1.430 121.761 120.300 0.052 0.000 2.397 145 Y HA 0.075 4.624 4.550 -0.003 0.000 0.335 145 Y C 1.142 177.113 175.900 0.119 0.000 1.213 145 Y CA -0.013 58.127 58.100 0.067 0.000 1.391 145 Y CB 0.532 39.016 38.460 0.040 0.000 1.293 145 Y HN 0.295 nan 8.280 nan 0.000 0.557 146 H N 0.000 119.146 119.070 0.128 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.095 56.048 0.079 0.000 1.023 146 H CB 0.000 29.779 29.762 0.029 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496