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 3bdd_1_A DATA FIRST_RESID 2 DATA SEQUENCE QEXEDLLYRL KVADETISNL FEKQLGISLT RYSILQTLLK DAPLHQLALQ DATA SEQUENCE ERLQIDRAAV TRHLKLLEES GYIIRKRNPD NQREVLVWPT EQAREALITN DATA SEQUENCE PSAHHQAIKT SXNQILTVEE SEQFLATLDK LLIGLQNLPI 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.005 176.000 0.008 0.000 1.003 2 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 2 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 6 D N 1.060 121.499 120.400 0.064 0.000 2.123 6 D HA -0.056 4.573 4.640 -0.018 0.000 0.200 6 D C 1.886 178.257 176.300 0.118 0.000 0.976 6 D CA 1.200 55.261 54.000 0.102 0.000 0.831 6 D CB 0.140 40.980 40.800 0.068 0.000 0.974 6 D HN 0.188 nan 8.370 nan 0.000 0.469 7 L N -0.025 121.241 121.223 0.071 0.000 2.012 7 L HA -0.152 4.177 4.340 -0.018 0.000 0.210 7 L C 2.287 179.186 176.870 0.048 0.000 1.073 7 L CA 1.193 56.064 54.840 0.051 0.000 0.748 7 L CB -0.227 41.848 42.059 0.026 0.000 0.891 7 L HN 0.124 nan 8.230 nan 0.000 0.431 8 L N -1.432 119.824 121.223 0.055 0.000 2.046 8 L HA -0.255 4.075 4.340 -0.018 0.000 0.208 8 L C 2.557 179.470 176.870 0.073 0.000 1.077 8 L CA 1.446 56.316 54.840 0.049 0.000 0.747 8 L CB -0.827 41.262 42.059 0.050 0.000 0.896 8 L HN 0.344 nan 8.230 nan 0.000 0.432 9 Y N 1.058 121.362 120.300 0.007 0.000 2.200 9 Y HA -0.188 4.352 4.550 -0.017 0.000 0.290 9 Y C 2.743 178.652 175.900 0.016 0.000 1.137 9 Y CA 1.365 59.471 58.100 0.010 0.000 1.163 9 Y CB -0.152 38.312 38.460 0.008 0.000 0.988 9 Y HN -0.040 nan 8.280 nan 0.000 0.518 10 R N -0.652 119.831 120.500 -0.029 0.000 2.120 10 R HA -0.162 4.167 4.340 -0.018 0.000 0.234 10 R C 2.071 178.314 176.300 -0.096 0.000 1.123 10 R CA 1.401 57.455 56.100 -0.077 0.000 0.975 10 R CB -0.554 29.762 30.300 0.027 0.000 0.866 10 R HN 0.325 nan 8.270 nan 0.000 0.446 11 L N 1.461 122.651 121.223 -0.054 0.000 2.093 11 L HA -0.135 4.194 4.340 -0.018 0.000 0.208 11 L C 2.220 179.046 176.870 -0.074 0.000 1.085 11 L CA 1.760 56.584 54.840 -0.026 0.000 0.755 11 L CB -0.332 41.725 42.059 -0.003 0.000 0.904 11 L HN -0.001 nan 8.230 nan 0.000 0.435 12 K N -1.183 119.130 120.400 -0.146 0.000 2.025 12 K HA -0.125 4.184 4.320 -0.018 0.000 0.207 12 K C 1.879 178.349 176.600 -0.217 0.000 1.049 12 K CA 1.757 57.941 56.287 -0.171 0.000 0.933 12 K CB -0.085 32.301 32.500 -0.190 0.000 0.714 12 K HN 0.231 nan 8.250 nan 0.000 0.438 13 V N 1.482 121.181 119.914 -0.359 0.000 2.343 13 V HA -0.244 3.865 4.120 -0.018 0.000 0.247 13 V C 2.490 178.503 176.094 -0.134 0.000 1.051 13 V CA 1.957 64.091 62.300 -0.277 0.000 1.036 13 V CB -0.799 30.820 31.823 -0.340 0.000 0.654 13 V HN 0.508 nan 8.190 nan 0.000 0.451 14 A N 0.248 123.005 122.820 -0.105 0.000 1.883 14 A HA -0.331 3.978 4.320 -0.018 0.000 0.217 14 A C 2.070 179.630 177.584 -0.040 0.000 1.186 14 A CA 2.358 54.364 52.037 -0.051 0.000 0.624 14 A CB -0.781 18.207 19.000 -0.019 0.000 0.822 14 A HN 0.594 nan 8.150 nan 0.000 0.444 15 D N -0.549 119.825 120.400 -0.042 0.000 2.104 15 D HA -0.164 4.466 4.640 -0.018 0.000 0.194 15 D C 1.923 178.202 176.300 -0.034 0.000 0.994 15 D CA 1.768 55.747 54.000 -0.034 0.000 0.830 15 D CB -0.250 40.531 40.800 -0.032 0.000 0.959 15 D HN 0.622 nan 8.370 nan 0.000 0.452 16 E N -0.834 119.340 120.200 -0.042 0.000 2.077 16 E HA -0.141 4.199 4.350 -0.018 0.000 0.193 16 E C 2.114 178.706 176.600 -0.014 0.000 0.989 16 E CA 1.480 57.863 56.400 -0.027 0.000 0.800 16 E CB -0.089 29.590 29.700 -0.034 0.000 0.746 16 E HN 0.305 nan 8.360 nan 0.000 0.452 17 T N 1.270 115.811 114.554 -0.021 0.000 2.737 17 T HA -0.112 4.227 4.350 -0.018 0.000 0.265 17 T C 1.997 176.701 174.700 0.005 0.000 1.038 17 T CA 0.872 62.967 62.100 -0.008 0.000 1.144 17 T CB -0.176 68.682 68.868 -0.016 0.000 0.866 17 T HN 0.088 nan 8.240 nan 0.000 0.434 18 I N 1.877 122.446 120.570 -0.000 0.000 2.179 18 I HA -0.223 3.936 4.170 -0.018 0.000 0.242 18 I C 2.850 178.995 176.117 0.045 0.000 1.088 18 I CA 1.500 62.809 61.300 0.016 0.000 1.357 18 I CB -0.483 37.510 38.000 -0.012 0.000 1.051 18 I HN 0.324 nan 8.210 nan 0.000 0.409 19 S N 0.661 116.368 115.700 0.013 0.000 2.370 19 S HA -0.282 4.177 4.470 -0.018 0.000 0.226 19 S C 1.741 176.383 174.600 0.071 0.000 1.033 19 S CA 1.975 60.187 58.200 0.019 0.000 1.011 19 S CB -0.991 62.205 63.200 -0.007 0.000 0.852 19 S HN 0.514 nan 8.310 nan 0.000 0.457 20 N N 0.970 119.701 118.700 0.052 0.000 2.080 20 N HA -0.014 4.716 4.740 -0.018 0.000 0.189 20 N C 1.597 177.146 175.510 0.066 0.000 1.036 20 N CA 1.185 54.267 53.050 0.054 0.000 0.846 20 N CB -0.381 38.126 38.487 0.033 0.000 1.015 20 N HN 0.234 nan 8.380 nan 0.000 0.423 21 L N -0.156 121.104 121.223 0.062 0.000 2.042 21 L HA -0.070 4.259 4.340 -0.018 0.000 0.210 21 L C 1.978 178.885 176.870 0.061 0.000 1.076 21 L CA 1.421 56.292 54.840 0.052 0.000 0.749 21 L CB -1.177 40.905 42.059 0.038 0.000 0.893 21 L HN 0.252 nan 8.230 nan 0.000 0.432 22 F N 0.471 120.390 119.950 -0.052 0.000 2.102 22 F HA -0.238 4.277 4.527 -0.018 0.000 0.298 22 F C 2.629 178.385 175.800 -0.073 0.000 1.105 22 F CA 1.934 59.879 58.000 -0.091 0.000 1.239 22 F CB -0.125 38.800 39.000 -0.125 0.000 0.991 22 F HN 0.219 nan 8.300 nan 0.000 0.474 23 E N 0.076 120.401 120.200 0.209 0.000 2.077 23 E HA -0.230 4.109 4.350 -0.018 0.000 0.193 23 E C 2.166 178.796 176.600 0.050 0.000 0.989 23 E CA 1.377 57.858 56.400 0.134 0.000 0.800 23 E CB -0.036 29.739 29.700 0.126 0.000 0.746 23 E HN 0.416 nan 8.360 nan 0.000 0.452 24 K N -0.093 120.333 120.400 0.042 0.000 2.025 24 K HA -0.129 4.180 4.320 -0.018 0.000 0.207 24 K C 2.400 179.027 176.600 0.046 0.000 1.049 24 K CA 1.180 57.490 56.287 0.039 0.000 0.933 24 K CB -0.017 32.503 32.500 0.034 0.000 0.714 24 K HN 0.114 nan 8.250 nan 0.000 0.438 25 Q N 0.140 119.943 119.800 0.006 0.000 2.083 25 Q HA -0.044 4.285 4.340 -0.018 0.000 0.198 25 Q C 1.883 177.913 176.000 0.049 0.000 0.969 25 Q CA 0.979 56.812 55.803 0.050 0.000 0.838 25 Q CB 0.130 28.829 28.738 -0.065 0.000 0.900 25 Q HN 0.254 nan 8.270 nan 0.000 0.436 26 L N -1.067 120.016 121.223 -0.234 0.000 2.585 26 L HA 0.173 4.502 4.340 -0.018 0.000 0.226 26 L C 1.234 177.979 176.870 -0.208 0.000 1.113 26 L CA 1.063 55.673 54.840 -0.384 0.000 0.876 26 L CB -0.706 40.829 42.059 -0.874 0.000 1.072 26 L HN 0.384 nan 8.230 nan 0.000 0.468 27 G N 1.188 109.991 108.800 0.005 0.000 2.168 27 G HA2 -0.302 3.647 3.960 -0.018 0.000 0.263 27 G HA3 -0.302 3.647 3.960 -0.018 0.000 0.263 27 G C 0.390 175.319 174.900 0.048 0.000 0.977 27 G CA 0.577 45.722 45.100 0.075 0.000 0.659 27 G HN 0.371 nan 8.290 nan 0.000 0.533 28 I N 0.705 121.302 120.570 0.045 0.000 2.656 28 I HA 0.401 4.560 4.170 -0.018 0.000 0.292 28 I C 0.696 176.938 176.117 0.208 0.000 1.144 28 I CA -0.591 60.763 61.300 0.090 0.000 1.038 28 I CB 2.207 40.248 38.000 0.069 0.000 1.244 28 I HN 0.261 nan 8.210 nan 0.000 0.420 29 S N 4.387 120.182 115.700 0.157 0.000 2.573 29 S HA 0.106 4.565 4.470 -0.018 0.000 0.277 29 S C 0.930 175.600 174.600 0.116 0.000 1.346 29 S CA -0.482 57.809 58.200 0.153 0.000 1.034 29 S CB 1.106 64.356 63.200 0.083 0.000 0.879 29 S HN 0.631 nan 8.310 nan 0.000 0.528 30 L N 2.651 123.817 121.223 -0.095 0.000 2.043 30 L HA -0.086 4.243 4.340 -0.018 0.000 0.212 30 L C 2.531 179.240 176.870 -0.268 0.000 1.075 30 L CA 2.482 57.007 54.840 -0.525 0.000 0.752 30 L CB -1.569 40.106 42.059 -0.640 0.000 0.891 30 L HN 0.997 nan 8.230 nan 0.000 0.432 31 T N -0.866 113.565 114.554 -0.205 0.000 2.737 31 T HA -0.150 4.190 4.350 -0.018 0.000 0.265 31 T C 2.010 176.541 174.700 -0.282 0.000 1.038 31 T CA 1.491 63.429 62.100 -0.269 0.000 1.144 31 T CB -0.225 68.400 68.868 -0.406 0.000 0.866 31 T HN 0.323 nan 8.240 nan 0.000 0.434 32 R N -0.386 119.968 120.500 -0.243 0.000 2.120 32 R HA -0.041 4.288 4.340 -0.018 0.000 0.234 32 R C 2.280 178.534 176.300 -0.077 0.000 1.123 32 R CA 1.079 57.085 56.100 -0.156 0.000 0.975 32 R CB -0.387 29.873 30.300 -0.067 0.000 0.866 32 R HN 0.425 nan 8.270 nan 0.000 0.446 33 Y N 1.133 121.367 120.300 -0.110 0.000 2.181 33 Y HA -0.203 4.337 4.550 -0.016 0.000 0.288 33 Y C 2.334 178.192 175.900 -0.070 0.000 1.146 33 Y CA 1.668 59.740 58.100 -0.048 0.000 1.164 33 Y CB 0.014 38.567 38.460 0.155 0.000 0.982 33 Y HN -0.050 nan 8.280 nan 0.000 0.515 34 S N 0.334 116.077 115.700 0.072 0.000 2.383 34 S HA -0.177 4.283 4.470 -0.018 0.000 0.227 34 S C 2.039 176.601 174.600 -0.063 0.000 1.026 34 S CA 1.546 59.746 58.200 0.000 0.000 0.981 34 S CB -0.474 62.695 63.200 -0.052 0.000 0.818 34 S HN 0.453 nan 8.310 nan 0.000 0.472 35 I N 1.597 122.111 120.570 -0.094 0.000 2.127 35 I HA -0.227 3.932 4.170 -0.018 0.000 0.241 35 I C 2.146 178.209 176.117 -0.090 0.000 1.075 35 I CA 1.279 62.526 61.300 -0.088 0.000 1.334 35 I CB -0.454 37.493 38.000 -0.089 0.000 1.040 35 I HN 0.244 nan 8.210 nan 0.000 0.405 36 L N -0.183 120.960 121.223 -0.133 0.000 2.017 36 L HA -0.255 4.075 4.340 -0.018 0.000 0.208 36 L C 2.683 179.461 176.870 -0.153 0.000 1.073 36 L CA 1.493 56.242 54.840 -0.153 0.000 0.745 36 L CB -0.735 41.171 42.059 -0.255 0.000 0.894 36 L HN 0.338 nan 8.230 nan 0.000 0.432 37 Q N -0.540 119.146 119.800 -0.191 0.000 2.096 37 Q HA -0.201 4.128 4.340 -0.018 0.000 0.204 37 Q C 2.205 178.169 176.000 -0.060 0.000 0.982 37 Q CA 2.230 57.963 55.803 -0.118 0.000 0.850 37 Q CB -0.199 28.510 28.738 -0.049 0.000 0.901 37 Q HN 0.513 nan 8.270 nan 0.000 0.422 38 T N 1.351 115.872 114.554 -0.055 0.000 2.708 38 T HA -0.115 4.224 4.350 -0.018 0.000 0.266 38 T C 1.894 176.564 174.700 -0.049 0.000 1.037 38 T CA 0.923 62.996 62.100 -0.045 0.000 1.146 38 T CB -0.210 68.630 68.868 -0.046 0.000 0.865 38 T HN 0.174 nan 8.240 nan 0.000 0.435 39 L N 0.397 121.588 121.223 -0.053 0.000 2.046 39 L HA -0.012 4.317 4.340 -0.018 0.000 0.208 39 L C 2.428 179.289 176.870 -0.016 0.000 1.077 39 L CA 1.041 55.854 54.840 -0.044 0.000 0.747 39 L CB -0.565 41.477 42.059 -0.027 0.000 0.896 39 L HN 0.243 nan 8.230 nan 0.000 0.432 40 L N -0.340 120.873 121.223 -0.016 0.000 2.191 40 L HA -0.210 4.119 4.340 -0.018 0.000 0.212 40 L C 2.604 179.476 176.870 0.003 0.000 1.103 40 L CA 1.186 56.026 54.840 0.001 0.000 0.769 40 L CB -0.357 41.690 42.059 -0.019 0.000 0.908 40 L HN 0.269 nan 8.230 nan 0.000 0.438 41 K N -0.503 119.890 120.400 -0.011 0.000 2.141 41 K HA -0.052 4.258 4.320 -0.018 0.000 0.202 41 K C 0.563 177.156 176.600 -0.012 0.000 1.045 41 K CA 1.018 57.301 56.287 -0.007 0.000 0.971 41 K CB 0.441 32.935 32.500 -0.011 0.000 0.795 41 K HN 0.155 nan 8.250 nan 0.000 0.459 42 D N 0.289 120.671 120.400 -0.031 0.000 2.535 42 D HA 0.169 4.798 4.640 -0.018 0.000 0.229 42 D C -0.606 175.634 176.300 -0.101 0.000 1.238 42 D CA -0.078 53.891 54.000 -0.052 0.000 0.824 42 D CB 1.022 41.791 40.800 -0.052 0.000 1.045 42 D HN 0.209 nan 8.370 nan 0.000 0.500 43 A N 2.309 125.067 122.820 -0.104 0.000 2.425 43 A HA 0.424 4.734 4.320 -0.018 0.000 0.242 43 A C -1.972 175.419 177.584 -0.322 0.000 1.077 43 A CA -0.646 51.247 52.037 -0.240 0.000 0.781 43 A CB -0.090 18.833 19.000 -0.127 0.000 1.020 43 A HN -0.054 nan 8.150 nan 0.000 0.494 44 P HA 0.539 nan 4.420 nan 0.000 0.278 44 P C -1.109 175.812 177.300 -0.632 0.000 1.238 44 P CA -0.063 62.370 63.100 -1.112 0.000 0.794 44 P CB 0.820 31.607 31.700 -1.522 0.000 0.955 45 L N 1.913 122.791 121.223 -0.575 0.000 2.422 45 L HA 0.374 4.704 4.340 -0.018 0.000 0.264 45 L C 0.171 176.818 176.870 -0.372 0.000 0.984 45 L CA -0.952 53.659 54.840 -0.382 0.000 0.819 45 L CB 1.840 43.773 42.059 -0.210 0.000 1.330 45 L HN 0.454 nan 8.230 nan 0.000 0.410 46 H N 0.559 119.550 119.070 -0.131 0.000 2.615 46 H HA 0.043 4.589 4.556 -0.017 0.000 0.363 46 H C 0.578 175.869 175.328 -0.063 0.000 1.148 46 H CA 0.038 56.034 56.048 -0.087 0.000 1.401 46 H CB 1.038 30.763 29.762 -0.062 0.000 1.461 46 H HN 0.570 nan 8.280 nan 0.000 0.588 47 Q N 2.104 121.954 119.800 0.083 0.000 2.152 47 Q HA -0.194 4.135 4.340 -0.018 0.000 0.206 47 Q C 1.925 177.951 176.000 0.043 0.000 0.985 47 Q CA 1.601 57.431 55.803 0.046 0.000 0.863 47 Q CB -0.078 28.686 28.738 0.043 0.000 0.904 47 Q HN 0.778 nan 8.270 nan 0.000 0.422 48 L N -0.060 121.193 121.223 0.051 0.000 2.042 48 L HA -0.180 4.149 4.340 -0.018 0.000 0.210 48 L C 2.296 179.180 176.870 0.023 0.000 1.076 48 L CA 1.629 56.483 54.840 0.024 0.000 0.749 48 L CB -0.505 41.551 42.059 -0.005 0.000 0.893 48 L HN 0.329 nan 8.230 nan 0.000 0.432 49 A N 0.152 122.998 122.820 0.043 0.000 1.883 49 A HA -0.218 4.091 4.320 -0.018 0.000 0.217 49 A C 2.186 179.773 177.584 0.005 0.000 1.186 49 A CA 2.012 54.064 52.037 0.025 0.000 0.624 49 A CB -0.954 18.067 19.000 0.035 0.000 0.822 49 A HN 0.533 nan 8.150 nan 0.000 0.444 50 L N -0.938 120.287 121.223 0.002 0.000 2.079 50 L HA -0.281 4.048 4.340 -0.018 0.000 0.210 50 L C 2.906 179.778 176.870 0.005 0.000 1.081 50 L CA 1.707 56.544 54.840 -0.005 0.000 0.752 50 L CB -0.593 41.464 42.059 -0.003 0.000 0.896 50 L HN 0.497 nan 8.230 nan 0.000 0.433 51 Q N -0.460 119.349 119.800 0.014 0.000 2.084 51 Q HA -0.267 4.062 4.340 -0.018 0.000 0.202 51 Q C 2.150 178.154 176.000 0.007 0.000 0.978 51 Q CA 1.783 57.596 55.803 0.016 0.000 0.844 51 Q CB -0.098 28.650 28.738 0.017 0.000 0.898 51 Q HN 0.487 nan 8.270 nan 0.000 0.426 52 E N 0.735 120.936 120.200 0.002 0.000 2.046 52 E HA -0.156 4.184 4.350 -0.018 0.000 0.190 52 E C 2.020 178.617 176.600 -0.006 0.000 0.982 52 E CA 0.622 57.020 56.400 -0.002 0.000 0.800 52 E CB 0.179 29.877 29.700 -0.004 0.000 0.756 52 E HN 0.208 nan 8.360 nan 0.000 0.449 53 R N -0.210 120.285 120.500 -0.009 0.000 2.081 53 R HA -0.130 4.199 4.340 -0.018 0.000 0.235 53 R C 2.167 178.456 176.300 -0.018 0.000 1.131 53 R CA 1.008 57.099 56.100 -0.014 0.000 0.960 53 R CB -0.145 30.144 30.300 -0.019 0.000 0.856 53 R HN 0.178 nan 8.270 nan 0.000 0.436 54 L N 0.500 121.713 121.223 -0.017 0.000 2.446 54 L HA 0.030 4.360 4.340 -0.018 0.000 0.219 54 L C 0.335 177.198 176.870 -0.012 0.000 1.116 54 L CA 0.835 55.662 54.840 -0.022 0.000 0.844 54 L CB -0.158 41.885 42.059 -0.028 0.000 0.970 54 L HN 0.132 nan 8.230 nan 0.000 0.457 55 Q N 0.597 120.394 119.800 -0.004 0.000 2.470 55 Q HA -0.174 4.155 4.340 -0.018 0.000 0.294 55 Q C -0.411 175.594 176.000 0.008 0.000 1.356 55 Q CA 1.026 56.829 55.803 -0.001 0.000 0.805 55 Q CB -2.050 26.684 28.738 -0.006 0.000 1.157 55 Q HN 0.661 nan 8.270 nan 0.000 0.431 56 I N -2.922 117.659 120.570 0.018 0.000 2.969 56 I HA 0.600 4.759 4.170 -0.018 0.000 0.307 56 I C 0.363 176.496 176.117 0.028 0.000 1.149 56 I CA -1.350 59.969 61.300 0.032 0.000 1.008 56 I CB 1.814 39.854 38.000 0.066 0.000 1.232 56 I HN -0.093 nan 8.210 nan 0.000 0.435 57 D N 3.109 123.523 120.400 0.023 0.000 2.393 57 D HA 0.081 4.710 4.640 -0.018 0.000 0.246 57 D C 0.961 177.271 176.300 0.016 0.000 1.275 57 D CA -0.325 53.683 54.000 0.014 0.000 0.979 57 D CB 0.816 41.619 40.800 0.006 0.000 1.101 57 D HN 0.785 nan 8.370 nan 0.000 0.505 58 R N -0.224 120.281 120.500 0.010 0.000 2.081 58 R HA -0.145 4.184 4.340 -0.018 0.000 0.235 58 R C 1.998 178.299 176.300 0.003 0.000 1.131 58 R CA 1.519 57.625 56.100 0.009 0.000 0.960 58 R CB -0.619 29.684 30.300 0.006 0.000 0.856 58 R HN 0.553 nan 8.270 nan 0.000 0.436 59 A N 0.749 123.565 122.820 -0.007 0.000 1.902 59 A HA -0.106 4.204 4.320 -0.018 0.000 0.217 59 A C 2.361 179.916 177.584 -0.048 0.000 1.181 59 A CA 1.706 53.730 52.037 -0.022 0.000 0.623 59 A CB -0.758 18.229 19.000 -0.022 0.000 0.818 59 A HN 0.560 nan 8.150 nan 0.000 0.443 60 A N -0.620 122.173 122.820 -0.046 0.000 1.873 60 A HA 0.029 4.339 4.320 -0.018 0.000 0.215 60 A C 2.220 179.746 177.584 -0.097 0.000 1.186 60 A CA 1.733 53.706 52.037 -0.107 0.000 0.616 60 A CB -0.937 18.054 19.000 -0.014 0.000 0.823 60 A HN 0.401 nan 8.150 nan 0.000 0.442 61 V N -0.086 119.858 119.914 0.051 0.000 2.343 61 V HA -0.221 3.889 4.120 -0.018 0.000 0.247 61 V C 2.711 178.842 176.094 0.062 0.000 1.051 61 V CA 2.413 64.783 62.300 0.117 0.000 1.036 61 V CB -1.355 30.519 31.823 0.086 0.000 0.654 61 V HN 0.599 nan 8.190 nan 0.000 0.451 62 T N -0.152 114.412 114.554 0.016 0.000 2.720 62 T HA -0.263 4.076 4.350 -0.018 0.000 0.268 62 T C 2.015 176.710 174.700 -0.009 0.000 1.037 62 T CA 2.004 64.109 62.100 0.009 0.000 1.144 62 T CB -0.266 68.602 68.868 -0.000 0.000 0.864 62 T HN 0.479 nan 8.240 nan 0.000 0.444 63 R N 0.101 120.559 120.500 -0.071 0.000 2.062 63 R HA -0.142 4.187 4.340 -0.018 0.000 0.231 63 R C 2.405 178.664 176.300 -0.067 0.000 1.136 63 R CA 1.491 57.525 56.100 -0.109 0.000 0.948 63 R CB -0.337 29.838 30.300 -0.208 0.000 0.845 63 R HN 0.449 nan 8.270 nan 0.000 0.430 64 H N 0.796 119.877 119.070 0.019 0.000 2.319 64 H HA -0.147 4.399 4.556 -0.018 0.000 0.299 64 H C 2.222 177.567 175.328 0.028 0.000 1.092 64 H CA 1.882 57.942 56.048 0.020 0.000 1.302 64 H CB -0.342 29.425 29.762 0.010 0.000 1.373 64 H HN 0.264 nan 8.280 nan 0.000 0.497 65 L N 0.442 121.757 121.223 0.154 0.000 2.141 65 L HA -0.142 4.188 4.340 -0.018 0.000 0.209 65 L C 2.684 179.607 176.870 0.087 0.000 1.094 65 L CA 1.052 55.954 54.840 0.103 0.000 0.763 65 L CB -0.284 41.822 42.059 0.078 0.000 0.908 65 L HN 0.175 nan 8.230 nan 0.000 0.437 66 K N 0.787 121.228 120.400 0.068 0.000 2.026 66 K HA -0.166 4.144 4.320 -0.018 0.000 0.208 66 K C 2.168 178.810 176.600 0.070 0.000 1.048 66 K CA 1.221 57.542 56.287 0.056 0.000 0.929 66 K CB -0.041 32.479 32.500 0.034 0.000 0.713 66 K HN 0.194 nan 8.250 nan 0.000 0.439 67 L N 0.945 122.217 121.223 0.081 0.000 2.017 67 L HA -0.210 4.119 4.340 -0.018 0.000 0.208 67 L C 2.429 179.380 176.870 0.136 0.000 1.073 67 L CA 1.144 56.043 54.840 0.100 0.000 0.745 67 L CB -0.402 41.720 42.059 0.106 0.000 0.894 67 L HN 0.221 nan 8.230 nan 0.000 0.432 68 L N -0.550 120.761 121.223 0.147 0.000 2.083 68 L HA -0.230 4.099 4.340 -0.018 0.000 0.209 68 L C 2.607 179.592 176.870 0.192 0.000 1.083 68 L CA 1.312 56.273 54.840 0.202 0.000 0.752 68 L CB -0.443 41.705 42.059 0.149 0.000 0.899 68 L HN 0.340 nan 8.230 nan 0.000 0.433 69 E N 0.352 120.627 120.200 0.124 0.000 2.047 69 E HA -0.224 4.115 4.350 -0.018 0.000 0.191 69 E C 2.016 178.656 176.600 0.066 0.000 0.987 69 E CA 1.073 57.527 56.400 0.089 0.000 0.799 69 E CB 0.109 29.852 29.700 0.073 0.000 0.752 69 E HN 0.464 nan 8.360 nan 0.000 0.449 70 E N 0.037 120.278 120.200 0.069 0.000 2.118 70 E HA -0.148 4.192 4.350 -0.018 0.000 0.195 70 E C 1.869 178.496 176.600 0.046 0.000 0.992 70 E CA 1.421 57.852 56.400 0.052 0.000 0.804 70 E CB 0.031 29.763 29.700 0.054 0.000 0.741 70 E HN 0.245 nan 8.360 nan 0.000 0.458 71 S N -1.017 114.732 115.700 0.081 0.000 2.605 71 S HA 0.240 4.699 4.470 -0.018 0.000 0.217 71 S C 1.392 175.921 174.600 -0.120 0.000 0.958 71 S CA 0.152 58.386 58.200 0.056 0.000 0.919 71 S CB 0.712 64.038 63.200 0.210 0.000 0.780 71 S HN 0.354 nan 8.310 nan 0.000 0.507 72 G N 0.446 109.195 108.800 -0.084 0.000 2.147 72 G HA2 -0.306 3.644 3.960 -0.018 0.000 0.244 72 G HA3 -0.306 3.644 3.960 -0.018 0.000 0.244 72 G C 0.197 174.961 174.900 -0.227 0.000 1.005 72 G CA 0.464 45.466 45.100 -0.162 0.000 0.713 72 G HN 0.577 nan 8.290 nan 0.000 0.515 73 Y N -0.491 119.823 120.300 0.023 0.000 2.503 73 Y HA 0.457 4.998 4.550 -0.015 0.000 0.278 73 Y C 1.615 177.530 175.900 0.025 0.000 1.111 73 Y CA 0.825 58.935 58.100 0.016 0.000 1.270 73 Y CB 0.340 38.805 38.460 0.009 0.000 1.063 73 Y HN 0.638 nan 8.280 nan 0.000 0.548 74 I N -1.699 118.974 120.570 0.172 0.000 3.095 74 I HA 0.572 4.731 4.170 -0.018 0.000 0.310 74 I C -0.976 175.209 176.117 0.114 0.000 1.196 74 I CA -1.926 59.457 61.300 0.138 0.000 0.985 74 I CB 2.374 40.448 38.000 0.124 0.000 1.250 74 I HN -0.052 nan 8.210 nan 0.000 0.446 75 I N -0.084 120.571 120.570 0.142 0.000 2.730 75 I HA 0.700 4.859 4.170 -0.018 0.000 0.298 75 I C -1.043 175.186 176.117 0.187 0.000 1.089 75 I CA -0.952 60.428 61.300 0.132 0.000 1.041 75 I CB 2.341 40.397 38.000 0.094 0.000 1.235 75 I HN 0.595 nan 8.210 nan 0.000 0.423 76 R N 4.220 124.807 120.500 0.145 0.000 2.388 76 R HA 0.548 4.877 4.340 -0.018 0.000 0.314 76 R C -1.140 175.247 176.300 0.146 0.000 0.959 76 R CA -0.966 55.221 56.100 0.145 0.000 0.851 76 R CB 1.806 32.160 30.300 0.090 0.000 1.168 76 R HN 0.505 nan 8.270 nan 0.000 0.472 77 K N 2.751 123.279 120.400 0.212 0.000 2.318 77 K HA 0.432 4.741 4.320 -0.018 0.000 0.249 77 K C -0.037 176.663 176.600 0.167 0.000 0.942 77 K CA -0.979 55.410 56.287 0.171 0.000 0.808 77 K CB 2.494 35.090 32.500 0.161 0.000 1.189 77 K HN 0.392 nan 8.250 nan 0.000 0.428 78 R N 1.172 121.739 120.500 0.113 0.000 2.490 78 R HA 0.105 4.434 4.340 -0.018 0.000 0.280 78 R C 0.377 176.744 176.300 0.112 0.000 1.077 78 R CA -0.504 55.655 56.100 0.098 0.000 1.065 78 R CB 0.273 30.614 30.300 0.067 0.000 1.003 78 R HN 0.441 nan 8.270 nan 0.000 0.470 79 N N 3.022 121.788 118.700 0.110 0.000 2.452 79 N HA 0.040 4.769 4.740 -0.018 0.000 0.266 79 N C -1.925 173.630 175.510 0.076 0.000 1.175 79 N CA -1.787 51.328 53.050 0.109 0.000 0.945 79 N CB 1.046 39.594 38.487 0.102 0.000 1.063 79 N HN 0.240 nan 8.380 nan 0.000 0.472 80 P HA -0.082 nan 4.420 nan 0.000 0.218 80 P C -0.040 177.283 177.300 0.038 0.000 1.146 80 P CA 1.252 64.377 63.100 0.043 0.000 0.813 80 P CB 0.332 32.052 31.700 0.033 0.000 0.778 81 D N -2.562 117.864 120.400 0.044 0.000 2.271 81 D HA -0.021 4.609 4.640 -0.018 0.000 0.206 81 D C 0.612 176.934 176.300 0.037 0.000 0.967 81 D CA 0.832 54.854 54.000 0.037 0.000 0.867 81 D CB -0.287 40.536 40.800 0.038 0.000 0.960 81 D HN 0.032 nan 8.370 nan 0.000 0.509 82 N N 0.541 119.268 118.700 0.046 0.000 2.804 82 N HA 0.057 4.787 4.740 -0.018 0.000 0.251 82 N C 0.441 175.981 175.510 0.049 0.000 1.250 82 N CA -0.107 52.970 53.050 0.045 0.000 0.820 82 N CB 0.945 39.462 38.487 0.050 0.000 1.156 82 N HN -0.274 nan 8.380 nan 0.000 0.512 83 Q N 1.434 121.258 119.800 0.040 0.000 2.197 83 Q HA -0.029 4.300 4.340 -0.018 0.000 0.207 83 Q C 1.095 177.121 176.000 0.042 0.000 0.984 83 Q CA 1.854 57.681 55.803 0.040 0.000 0.869 83 Q CB 0.176 28.932 28.738 0.030 0.000 0.906 83 Q HN 0.497 nan 8.270 nan 0.000 0.426 84 R N -0.031 120.492 120.500 0.038 0.000 2.275 84 R HA 0.083 4.412 4.340 -0.018 0.000 0.199 84 R C 0.199 176.527 176.300 0.047 0.000 0.989 84 R CA 0.080 56.202 56.100 0.036 0.000 1.016 84 R CB 0.147 30.462 30.300 0.025 0.000 0.918 84 R HN 0.271 nan 8.270 nan 0.000 0.473 85 E N 1.484 121.721 120.200 0.063 0.000 2.316 85 E HA 0.122 4.461 4.350 -0.018 0.000 0.275 85 E C -1.047 175.619 176.600 0.110 0.000 1.029 85 E CA -0.214 56.244 56.400 0.096 0.000 0.871 85 E CB 0.957 30.730 29.700 0.120 0.000 1.022 85 E HN -0.163 nan 8.360 nan 0.000 0.418 86 V N 6.459 126.451 119.914 0.130 0.000 2.417 86 V HA 0.361 4.470 4.120 -0.018 0.000 0.291 86 V C -0.117 176.014 176.094 0.063 0.000 1.024 86 V CA -0.690 61.670 62.300 0.100 0.000 0.861 86 V CB 1.267 33.139 31.823 0.081 0.000 0.985 86 V HN 0.619 nan 8.190 nan 0.000 0.436 87 L N 4.919 126.139 121.223 -0.004 0.000 2.346 87 L HA 0.657 4.986 4.340 -0.018 0.000 0.276 87 L C -0.552 176.201 176.870 -0.195 0.000 1.006 87 L CA -0.836 53.868 54.840 -0.226 0.000 0.817 87 L CB 2.239 44.113 42.059 -0.308 0.000 1.272 87 L HN 0.354 nan 8.230 nan 0.000 0.421 88 V N 1.299 121.023 119.914 -0.316 0.000 2.481 88 V HA 0.405 4.515 4.120 -0.018 0.000 0.286 88 V C -0.922 174.984 176.094 -0.314 0.000 1.042 88 V CA -0.404 61.798 62.300 -0.163 0.000 0.928 88 V CB 1.229 32.997 31.823 -0.091 0.000 0.986 88 V HN 0.609 nan 8.190 nan 0.000 0.462 89 W N 4.909 126.197 121.300 -0.019 0.000 2.950 89 W HA 0.621 5.279 4.660 -0.003 0.000 0.340 89 W C -2.470 174.047 176.519 -0.004 0.000 1.139 89 W CA -2.004 55.330 57.345 -0.018 0.000 1.188 89 W CB 1.498 30.948 29.460 -0.018 0.000 1.426 89 W HN 0.287 nan 8.180 nan 0.000 0.531 90 P HA 0.262 nan 4.420 nan 0.000 0.278 90 P C -0.198 177.187 177.300 0.142 0.000 1.258 90 P CA -0.108 63.088 63.100 0.159 0.000 0.811 90 P CB 1.438 33.203 31.700 0.109 0.000 1.063 91 T N -2.905 111.708 114.554 0.098 0.000 2.923 91 T HA 0.247 4.586 4.350 -0.018 0.000 0.281 91 T C 1.184 175.902 174.700 0.031 0.000 0.995 91 T CA -0.287 61.840 62.100 0.044 0.000 0.985 91 T CB 0.994 69.870 68.868 0.013 0.000 1.114 91 T HN 0.298 nan 8.240 nan 0.000 0.548 92 E N -0.006 120.194 120.200 0.000 0.000 2.110 92 E HA -0.194 4.145 4.350 -0.018 0.000 0.193 92 E C 2.175 178.776 176.600 0.002 0.000 0.988 92 E CA 1.681 58.080 56.400 -0.002 0.000 0.804 92 E CB -0.378 29.312 29.700 -0.017 0.000 0.745 92 E HN 0.773 nan 8.360 nan 0.000 0.458 93 Q N -0.449 119.336 119.800 -0.025 0.000 2.096 93 Q HA -0.202 4.127 4.340 -0.018 0.000 0.204 93 Q C 2.036 178.066 176.000 0.050 0.000 0.982 93 Q CA 1.793 57.566 55.803 -0.050 0.000 0.850 93 Q CB -0.299 28.320 28.738 -0.198 0.000 0.901 93 Q HN 0.366 nan 8.270 nan 0.000 0.422 94 A N 1.026 123.921 122.820 0.124 0.000 1.873 94 A HA -0.198 4.111 4.320 -0.018 0.000 0.215 94 A C 2.114 179.759 177.584 0.101 0.000 1.186 94 A CA 1.518 53.703 52.037 0.246 0.000 0.616 94 A CB -0.621 18.516 19.000 0.228 0.000 0.823 94 A HN 0.424 nan 8.150 nan 0.000 0.442 95 R N -0.249 120.288 120.500 0.062 0.000 2.092 95 R HA -0.128 4.201 4.340 -0.018 0.000 0.231 95 R C 2.026 178.348 176.300 0.037 0.000 1.119 95 R CA 1.642 57.763 56.100 0.034 0.000 0.970 95 R CB -0.209 30.109 30.300 0.030 0.000 0.864 95 R HN 0.694 nan 8.270 nan 0.000 0.440 96 E N -0.234 119.993 120.200 0.046 0.000 2.047 96 E HA -0.152 4.188 4.350 -0.018 0.000 0.191 96 E C 1.973 178.617 176.600 0.073 0.000 0.987 96 E CA 1.079 57.509 56.400 0.049 0.000 0.799 96 E CB -0.102 29.621 29.700 0.038 0.000 0.752 96 E HN 0.438 nan 8.360 nan 0.000 0.449 97 A N 0.684 123.568 122.820 0.107 0.000 1.902 97 A HA -0.165 4.144 4.320 -0.018 0.000 0.217 97 A C 2.018 179.650 177.584 0.080 0.000 1.181 97 A CA 1.303 53.424 52.037 0.140 0.000 0.623 97 A CB -0.238 18.916 19.000 0.257 0.000 0.818 97 A HN 0.095 nan 8.150 nan 0.000 0.443 98 L N -1.220 120.016 121.223 0.022 0.000 2.357 98 L HA 0.137 4.467 4.340 -0.018 0.000 0.211 98 L C 1.874 178.755 176.870 0.019 0.000 1.075 98 L CA 0.870 55.695 54.840 -0.026 0.000 0.830 98 L CB -0.026 41.922 42.059 -0.185 0.000 0.996 98 L HN 0.294 nan 8.230 nan 0.000 0.467 99 I N -1.879 118.703 120.570 0.021 0.000 3.632 99 I HA 0.051 4.211 4.170 -0.018 0.000 0.246 99 I C 2.207 178.343 176.117 0.033 0.000 1.125 99 I CA 1.424 62.739 61.300 0.026 0.000 1.519 99 I CB -1.478 36.531 38.000 0.015 0.000 1.555 99 I HN 0.199 nan 8.210 nan 0.000 0.452 100 T N -1.416 113.156 114.554 0.031 0.000 3.043 100 T HA 0.034 4.373 4.350 -0.018 0.000 0.263 100 T C 0.913 175.633 174.700 0.033 0.000 1.094 100 T CA 0.906 63.023 62.100 0.028 0.000 1.127 100 T CB -0.189 68.693 68.868 0.022 0.000 0.905 100 T HN 0.130 nan 8.240 nan 0.000 0.490 101 N N 1.972 120.698 118.700 0.044 0.000 2.646 101 N HA 0.369 5.098 4.740 -0.018 0.000 0.296 101 N C -3.234 172.320 175.510 0.074 0.000 1.886 101 N CA -1.667 51.412 53.050 0.049 0.000 0.855 101 N CB 1.016 39.528 38.487 0.041 0.000 1.336 101 N HN 0.216 nan 8.380 nan 0.000 0.496 102 P HA 0.208 nan 4.420 nan 0.000 0.277 102 P C -0.149 177.221 177.300 0.115 0.000 1.240 102 P CA -0.248 62.931 63.100 0.132 0.000 0.798 102 P CB 0.753 32.528 31.700 0.126 0.000 0.979 103 S N 0.928 116.715 115.700 0.144 0.000 2.579 103 S HA 0.267 4.727 4.470 -0.018 0.000 0.275 103 S C 1.553 176.161 174.600 0.014 0.000 1.345 103 S CA -0.012 58.208 58.200 0.033 0.000 1.031 103 S CB 0.349 63.499 63.200 -0.083 0.000 0.892 103 S HN 0.545 nan 8.310 nan 0.000 0.529 104 A N 1.384 124.207 122.820 0.005 0.000 1.927 104 A HA -0.234 4.075 4.320 -0.018 0.000 0.220 104 A C 2.062 179.651 177.584 0.008 0.000 1.185 104 A CA 2.458 54.501 52.037 0.010 0.000 0.639 104 A CB -1.664 17.343 19.000 0.010 0.000 0.820 104 A HN 1.134 nan 8.150 nan 0.000 0.451 105 H N -1.177 117.825 119.070 -0.114 0.000 2.326 105 H HA -0.124 4.421 4.556 -0.018 0.000 0.301 105 H C 1.895 177.176 175.328 -0.079 0.000 1.081 105 H CA 2.244 58.213 56.048 -0.131 0.000 1.334 105 H CB -0.412 29.223 29.762 -0.211 0.000 1.385 105 H HN 0.755 nan 8.280 nan 0.000 0.504 106 H N -0.542 118.490 119.070 -0.064 0.000 2.387 106 H HA -0.102 4.443 4.556 -0.018 0.000 0.299 106 H C 2.281 177.540 175.328 -0.115 0.000 1.090 106 H CA 1.103 57.081 56.048 -0.117 0.000 1.332 106 H CB 0.208 29.969 29.762 -0.002 0.000 1.386 106 H HN 0.523 nan 8.280 nan 0.000 0.516 107 Q N 0.394 120.217 119.800 0.039 0.000 2.050 107 Q HA -0.120 4.210 4.340 -0.018 0.000 0.202 107 Q C 2.699 178.675 176.000 -0.040 0.000 0.980 107 Q CA 1.119 56.927 55.803 0.009 0.000 0.840 107 Q CB -0.073 28.673 28.738 0.014 0.000 0.898 107 Q HN 0.487 nan 8.270 nan 0.000 0.424 108 A N 0.951 123.724 122.820 -0.078 0.000 1.933 108 A HA -0.171 4.139 4.320 -0.018 0.000 0.218 108 A C 2.016 179.516 177.584 -0.140 0.000 1.175 108 A CA 1.103 53.081 52.037 -0.098 0.000 0.628 108 A CB -0.460 18.484 19.000 -0.094 0.000 0.814 108 A HN 0.249 nan 8.150 nan 0.000 0.444 109 I N -0.214 120.218 120.570 -0.229 0.000 2.202 109 I HA -0.193 3.966 4.170 -0.018 0.000 0.242 109 I C 2.261 178.289 176.117 -0.148 0.000 1.091 109 I CA 1.592 62.754 61.300 -0.230 0.000 1.368 109 I CB -1.220 36.582 38.000 -0.329 0.000 1.058 109 I HN 0.350 nan 8.210 nan 0.000 0.410 110 K N 0.357 120.691 120.400 -0.109 0.000 2.032 110 K HA -0.167 4.143 4.320 -0.018 0.000 0.209 110 K C 2.080 178.655 176.600 -0.041 0.000 1.048 110 K CA 2.164 58.415 56.287 -0.060 0.000 0.927 110 K CB -0.338 32.156 32.500 -0.011 0.000 0.712 110 K HN 0.278 nan 8.250 nan 0.000 0.441 111 T N 0.576 115.106 114.554 -0.039 0.000 2.737 111 T HA -0.093 4.246 4.350 -0.018 0.000 0.265 111 T C 1.354 176.033 174.700 -0.035 0.000 1.038 111 T CA 0.746 62.829 62.100 -0.029 0.000 1.144 111 T CB -0.131 68.722 68.868 -0.024 0.000 0.866 111 T HN 0.181 nan 8.240 nan 0.000 0.434 115 Q N 0.512 120.297 119.800 -0.024 0.000 2.172 115 Q HA 0.426 4.755 4.340 -0.018 0.000 0.217 115 Q C 0.803 176.786 176.000 -0.028 0.000 0.832 115 Q CA -0.035 55.754 55.803 -0.023 0.000 1.010 115 Q CB 0.393 29.120 28.738 -0.020 0.000 1.133 115 Q HN 0.238 nan 8.270 nan 0.000 0.489 116 I N 0.332 120.881 120.570 -0.036 0.000 2.260 116 I HA -0.011 4.148 4.170 -0.018 0.000 0.237 116 I C 0.899 176.988 176.117 -0.048 0.000 1.075 116 I CA 0.684 61.958 61.300 -0.044 0.000 1.376 116 I CB 0.247 38.213 38.000 -0.056 0.000 1.107 116 I HN 0.214 nan 8.210 nan 0.000 0.420 117 L N 0.562 121.752 121.223 -0.055 0.000 2.331 117 L HA 0.317 4.646 4.340 -0.018 0.000 0.275 117 L C 0.322 177.172 176.870 -0.032 0.000 1.022 117 L CA -0.708 54.100 54.840 -0.053 0.000 0.812 117 L CB 1.747 43.755 42.059 -0.084 0.000 1.257 117 L HN 0.231 nan 8.230 nan 0.000 0.435 118 T N -1.605 112.937 114.554 -0.021 0.000 2.788 118 T HA 0.190 4.529 4.350 -0.018 0.000 0.287 118 T C 1.217 175.915 174.700 -0.004 0.000 1.007 118 T CA -0.809 61.285 62.100 -0.010 0.000 1.005 118 T CB 1.303 70.168 68.868 -0.004 0.000 1.012 118 T HN 0.256 nan 8.240 nan 0.000 0.530 119 V N 0.459 120.374 119.914 0.002 0.000 2.490 119 V HA -0.129 3.981 4.120 -0.018 0.000 0.250 119 V C 3.036 179.140 176.094 0.016 0.000 1.061 119 V CA 2.084 64.389 62.300 0.008 0.000 1.064 119 V CB -1.169 30.659 31.823 0.008 0.000 0.670 119 V HN 1.014 nan 8.190 nan 0.000 0.461 120 E N 0.814 121.023 120.200 0.015 0.000 2.015 120 E HA -0.251 4.089 4.350 -0.018 0.000 0.191 120 E C 2.279 178.899 176.600 0.033 0.000 0.991 120 E CA 1.545 57.958 56.400 0.021 0.000 0.802 120 E CB -0.369 29.340 29.700 0.016 0.000 0.759 120 E HN 0.951 nan 8.360 nan 0.000 0.447 121 E N -0.158 120.060 120.200 0.029 0.000 2.204 121 E HA -0.129 4.210 4.350 -0.018 0.000 0.194 121 E C 2.345 178.986 176.600 0.069 0.000 0.989 121 E CA 1.432 57.860 56.400 0.045 0.000 0.824 121 E CB -0.378 29.337 29.700 0.024 0.000 0.756 121 E HN 0.321 nan 8.360 nan 0.000 0.477 122 S N 0.821 116.545 115.700 0.040 0.000 2.345 122 S HA -0.192 4.267 4.470 -0.018 0.000 0.220 122 S C 2.315 176.981 174.600 0.111 0.000 1.031 122 S CA 1.814 60.045 58.200 0.051 0.000 0.996 122 S CB -0.357 62.851 63.200 0.014 0.000 0.882 122 S HN 0.576 nan 8.310 nan 0.000 0.445 123 E N 0.500 120.744 120.200 0.074 0.000 2.150 123 E HA -0.125 4.215 4.350 -0.018 0.000 0.193 123 E C 1.807 178.450 176.600 0.070 0.000 0.985 123 E CA 1.576 58.015 56.400 0.065 0.000 0.814 123 E CB -1.066 28.657 29.700 0.038 0.000 0.752 123 E HN 0.696 nan 8.360 nan 0.000 0.466 124 Q N -1.181 118.667 119.800 0.080 0.000 2.123 124 Q HA 0.025 4.354 4.340 -0.018 0.000 0.199 124 Q C 1.836 177.891 176.000 0.092 0.000 0.966 124 Q CA 1.591 57.436 55.803 0.069 0.000 0.845 124 Q CB -0.528 28.249 28.738 0.065 0.000 0.907 124 Q HN 0.629 nan 8.270 nan 0.000 0.439 125 F N 0.001 119.946 119.950 -0.007 0.000 2.102 125 F HA -0.154 4.363 4.527 -0.018 0.000 0.298 125 F C 1.520 177.313 175.800 -0.011 0.000 1.105 125 F CA 1.458 59.453 58.000 -0.009 0.000 1.239 125 F CB -0.130 38.863 39.000 -0.011 0.000 0.991 125 F HN 0.099 nan 8.300 nan 0.000 0.474 126 L N -0.309 120.987 121.223 0.121 0.000 2.141 126 L HA -0.161 4.169 4.340 -0.018 0.000 0.209 126 L C 2.726 179.562 176.870 -0.056 0.000 1.094 126 L CA 0.925 55.774 54.840 0.015 0.000 0.763 126 L CB -1.121 40.987 42.059 0.082 0.000 0.908 126 L HN 0.265 nan 8.230 nan 0.000 0.437 127 A N -0.302 122.498 122.820 -0.034 0.000 1.873 127 A HA -0.173 4.136 4.320 -0.018 0.000 0.215 127 A C 2.359 179.896 177.584 -0.078 0.000 1.186 127 A CA 2.205 54.217 52.037 -0.041 0.000 0.616 127 A CB -0.842 18.148 19.000 -0.016 0.000 0.823 127 A HN 0.337 nan 8.150 nan 0.000 0.442 128 T N 0.065 114.551 114.554 -0.114 0.000 2.867 128 T HA -0.098 4.241 4.350 -0.018 0.000 0.268 128 T C 1.787 176.366 174.700 -0.202 0.000 1.057 128 T CA 1.401 63.414 62.100 -0.146 0.000 1.136 128 T CB -0.284 68.490 68.868 -0.157 0.000 0.874 128 T HN 0.281 nan 8.240 nan 0.000 0.466 129 L N 1.544 122.595 121.223 -0.287 0.000 2.056 129 L HA -0.046 4.284 4.340 -0.018 0.000 0.207 129 L C 1.764 178.546 176.870 -0.146 0.000 1.078 129 L CA 1.845 56.521 54.840 -0.274 0.000 0.749 129 L CB -0.611 41.249 42.059 -0.331 0.000 0.901 129 L HN 0.050 nan 8.230 nan 0.000 0.433 130 D N -0.460 119.876 120.400 -0.108 0.000 2.097 130 D HA -0.211 4.419 4.640 -0.018 0.000 0.197 130 D C 2.114 178.379 176.300 -0.060 0.000 0.984 130 D CA 1.287 55.246 54.000 -0.067 0.000 0.826 130 D CB -0.157 40.614 40.800 -0.048 0.000 0.973 130 D HN 0.325 nan 8.370 nan 0.000 0.460 131 K N 0.131 120.492 120.400 -0.064 0.000 2.103 131 K HA -0.159 4.151 4.320 -0.018 0.000 0.207 131 K C 2.012 178.580 176.600 -0.053 0.000 1.048 131 K CA 0.693 56.949 56.287 -0.052 0.000 0.930 131 K CB -0.147 32.322 32.500 -0.051 0.000 0.716 131 K HN 0.020 nan 8.250 nan 0.000 0.444 132 L N 1.346 122.526 121.223 -0.071 0.000 2.027 132 L HA -0.106 4.223 4.340 -0.018 0.000 0.206 132 L C 1.937 178.777 176.870 -0.050 0.000 1.074 132 L CA 1.460 56.262 54.840 -0.065 0.000 0.745 132 L CB -0.397 41.609 42.059 -0.089 0.000 0.898 132 L HN 0.209 nan 8.230 nan 0.000 0.433 133 L N -0.983 120.207 121.223 -0.054 0.000 2.017 133 L HA -0.260 4.069 4.340 -0.018 0.000 0.208 133 L C 2.516 179.368 176.870 -0.030 0.000 1.073 133 L CA 1.632 56.448 54.840 -0.040 0.000 0.745 133 L CB -0.479 41.555 42.059 -0.041 0.000 0.894 133 L HN 0.272 nan 8.230 nan 0.000 0.432 134 I N -0.321 120.231 120.570 -0.031 0.000 2.163 134 I HA -0.251 3.908 4.170 -0.018 0.000 0.243 134 I C 2.614 178.718 176.117 -0.021 0.000 1.085 134 I CA 1.594 62.879 61.300 -0.024 0.000 1.347 134 I CB -0.881 37.104 38.000 -0.024 0.000 1.044 134 I HN 0.294 nan 8.210 nan 0.000 0.408 135 G N 0.798 109.584 108.800 -0.024 0.000 2.418 135 G HA2 -0.185 3.765 3.960 -0.018 0.000 0.217 135 G HA3 -0.185 3.765 3.960 -0.018 0.000 0.217 135 G C 1.712 176.602 174.900 -0.017 0.000 1.158 135 G CA 0.531 45.619 45.100 -0.020 0.000 0.771 135 G HN 0.269 nan 8.290 nan 0.000 0.545 136 L N -0.210 121.002 121.223 -0.018 0.000 2.056 136 L HA -0.069 4.261 4.340 -0.018 0.000 0.207 136 L C 3.180 180.043 176.870 -0.011 0.000 1.078 136 L CA 0.778 55.610 54.840 -0.014 0.000 0.749 136 L CB -0.350 41.700 42.059 -0.014 0.000 0.901 136 L HN 0.151 nan 8.230 nan 0.000 0.433 137 Q N 0.198 119.991 119.800 -0.013 0.000 2.135 137 Q HA -0.166 4.163 4.340 -0.018 0.000 0.204 137 Q C 1.411 177.405 176.000 -0.010 0.000 0.981 137 Q CA 1.248 57.044 55.803 -0.011 0.000 0.856 137 Q CB -0.443 28.287 28.738 -0.013 0.000 0.902 137 Q HN 0.505 nan 8.270 nan 0.000 0.425 138 N N 0.213 118.906 118.700 -0.011 0.000 2.434 138 N HA 0.094 4.823 4.740 -0.018 0.000 0.196 138 N C 0.069 175.574 175.510 -0.008 0.000 1.183 138 N CA 0.123 53.168 53.050 -0.009 0.000 0.849 138 N CB -0.038 38.443 38.487 -0.010 0.000 0.992 138 N HN 0.189 nan 8.380 nan 0.000 0.460 139 L N 1.111 122.329 121.223 -0.007 0.000 2.452 139 L HA 0.218 4.548 4.340 -0.018 0.000 0.267 139 L C -1.459 175.408 176.870 -0.005 0.000 1.188 139 L CA -1.547 53.290 54.840 -0.006 0.000 0.821 139 L CB -0.182 41.874 42.059 -0.005 0.000 1.102 139 L HN -0.086 nan 8.230 nan 0.000 0.470 140 P HA 0.107 nan 4.420 nan 0.000 0.267 140 P C 0.012 177.310 177.300 -0.004 0.000 1.195 140 P CA 0.129 63.227 63.100 -0.004 0.000 0.773 140 P CB 0.282 31.980 31.700 -0.004 0.000 0.837 141 I N 0.000 120.568 120.570 -0.003 0.000 2.984 141 I HA 0.000 4.159 4.170 -0.018 0.000 0.288 141 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 141 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 141 I HN 0.000 nan 8.210 nan 0.000 0.494