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 1z13_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEQVTKSVLF VCLGNICRSP IAEAVFRKLV TDQNISDNWV IDSGAVSDWN DATA SEQUENCE VGRSPDPRAV SCLRNHGINT AHKARQVTKE DFVTFDYILC MDESNLRDLN DATA SEQUENCE RKSNQVKNCR AKIELLGSYD PQKQLIIEDP YYGNDADFET VYQQCVRCCR DATA SEQUENCE AFLEKVR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.009 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 E N 1.758 121.961 120.200 0.005 0.000 2.263 2 E HA 0.655 5.004 4.350 -0.002 0.000 0.268 2 E C 0.043 176.640 176.600 -0.005 0.000 0.884 2 E CA -0.208 56.192 56.400 -0.000 0.000 0.766 2 E CB 1.103 30.802 29.700 -0.002 0.000 1.196 2 E HN 0.728 nan 8.360 nan 0.000 0.416 3 Q N 2.017 121.809 119.800 -0.013 0.000 3.164 3 Q HA 0.660 4.998 4.340 -0.002 0.000 0.347 3 Q C -0.859 175.116 176.000 -0.042 0.000 0.880 3 Q CA -0.856 54.932 55.803 -0.025 0.000 0.809 3 Q CB 1.007 29.732 28.738 -0.022 0.000 2.267 3 Q HN 0.353 nan 8.270 nan 0.000 0.363 4 V N -0.144 119.729 119.914 -0.067 0.000 3.103 4 V HA 0.578 4.697 4.120 -0.002 0.000 0.318 4 V C -1.142 174.864 176.094 -0.148 0.000 1.114 4 V CA -0.330 61.917 62.300 -0.089 0.000 1.020 4 V CB 2.150 33.926 31.823 -0.078 0.000 1.085 4 V HN 0.807 nan 8.190 nan 0.000 0.446 5 T N 3.643 118.102 114.554 -0.158 0.000 2.758 5 T HA 0.512 4.861 4.350 -0.002 0.000 0.285 5 T C -0.536 173.984 174.700 -0.299 0.000 0.981 5 T CA -0.436 61.533 62.100 -0.219 0.000 0.965 5 T CB 0.141 68.929 68.868 -0.133 0.000 0.927 5 T HN 0.753 nan 8.240 nan 0.000 0.448 6 K N 2.696 122.755 120.400 -0.568 0.000 2.156 6 K HA 0.700 5.018 4.320 -0.002 0.000 0.250 6 K C -0.472 175.880 176.600 -0.413 0.000 0.955 6 K CA -0.857 55.037 56.287 -0.656 0.000 0.855 6 K CB 1.670 33.408 32.500 -1.269 0.000 1.101 6 K HN 0.671 nan 8.250 nan 0.000 0.434 7 S N -0.134 115.567 115.700 0.003 0.000 2.536 7 S HA 0.652 5.121 4.470 -0.002 0.000 0.287 7 S C -1.178 173.821 174.600 0.663 0.000 1.101 7 S CA -0.850 57.569 58.200 0.365 0.000 0.950 7 S CB 1.858 65.125 63.200 0.113 0.000 1.056 7 S HN 0.357 nan 8.310 nan 0.000 0.481 8 V N 2.753 123.071 119.914 0.673 0.000 2.808 8 V HA 0.748 4.867 4.120 -0.002 0.000 0.308 8 V C -1.871 174.054 176.094 -0.281 0.000 1.099 8 V CA -0.879 61.534 62.300 0.188 0.000 0.920 8 V CB 1.874 33.581 31.823 -0.193 0.000 1.014 8 V HN 1.043 nan 8.190 nan 0.000 0.425 9 L N 6.887 127.652 121.223 -0.764 0.000 2.305 9 L HA 0.704 5.043 4.340 -0.002 0.000 0.284 9 L C -1.172 175.248 176.870 -0.750 0.000 1.013 9 L CA 0.102 54.357 54.840 -0.975 0.000 0.819 9 L CB 1.227 42.375 42.059 -1.519 0.000 1.227 9 L HN 0.572 nan 8.230 nan 0.000 0.417 10 F N 4.838 124.575 119.950 -0.354 0.000 2.404 10 F HA 0.609 5.135 4.527 -0.001 0.000 0.345 10 F C 0.095 175.765 175.800 -0.217 0.000 1.110 10 F CA -0.491 57.341 58.000 -0.281 0.000 1.130 10 F CB 1.527 40.374 39.000 -0.254 0.000 1.129 10 F HN 0.126 nan 8.300 nan 0.000 0.500 11 V N 3.070 122.967 119.914 -0.028 0.000 2.588 11 V HA 0.560 4.678 4.120 -0.002 0.000 0.304 11 V C -0.324 175.769 176.094 -0.000 0.000 1.042 11 V CA -0.888 61.392 62.300 -0.034 0.000 0.877 11 V CB 1.639 33.419 31.823 -0.073 0.000 0.996 11 V HN 1.067 nan 8.190 nan 0.000 0.425 12 C N 3.874 123.179 119.300 0.008 0.000 3.161 12 C HA 0.738 5.197 4.460 -0.002 0.000 0.330 12 C C 1.205 176.208 174.990 0.023 0.000 1.396 12 C CA -0.583 58.445 59.018 0.016 0.000 1.536 12 C CB 1.225 28.975 27.740 0.017 0.000 1.978 12 C HN 0.785 nan 8.230 nan 0.000 0.454 13 L N 1.945 123.181 121.223 0.021 0.000 1.994 13 L HA 0.238 4.577 4.340 -0.002 0.000 0.208 13 L C 2.142 179.036 176.870 0.040 0.000 1.071 13 L CA 2.943 57.797 54.840 0.023 0.000 0.745 13 L CB -0.954 41.109 42.059 0.007 0.000 0.892 13 L HN 1.033 nan 8.230 nan 0.000 0.431 14 G N -2.414 106.412 108.800 0.043 0.000 3.044 14 G HA2 -0.052 3.906 3.960 -0.002 0.000 0.223 14 G HA3 -0.052 3.906 3.960 -0.002 0.000 0.223 14 G C 0.673 175.623 174.900 0.083 0.000 1.123 14 G CA 0.337 45.479 45.100 0.069 0.000 0.765 14 G HN 0.602 nan 8.290 nan 0.000 0.546 15 N N 0.025 118.770 118.700 0.075 0.000 2.708 15 N HA -0.207 4.532 4.740 -0.002 0.000 0.249 15 N C 1.204 176.789 175.510 0.125 0.000 1.097 15 N CA 0.746 53.853 53.050 0.095 0.000 0.710 15 N CB -0.672 37.893 38.487 0.131 0.000 1.032 15 N HN 0.613 nan 8.380 nan 0.000 0.551 16 I N -5.378 115.263 120.570 0.118 0.000 4.244 16 I HA 0.223 4.392 4.170 -0.002 0.000 0.318 16 I C 1.390 177.610 176.117 0.171 0.000 1.282 16 I CA -0.186 61.200 61.300 0.143 0.000 1.276 16 I CB 0.271 38.357 38.000 0.144 0.000 1.183 16 I HN 0.140 nan 8.210 nan 0.000 0.431 17 C N 0.833 120.237 119.300 0.175 0.000 2.403 17 C HA 0.336 4.795 4.460 -0.002 0.000 0.380 17 C C 2.703 177.779 174.990 0.143 0.000 1.490 17 C CA 0.037 59.203 59.018 0.247 0.000 2.457 17 C CB -0.290 27.636 27.740 0.310 0.000 2.341 17 C HN 0.338 nan 8.230 nan 0.000 0.626 18 R N 2.571 123.106 120.500 0.058 0.000 2.056 18 R HA -0.095 4.244 4.340 -0.002 0.000 0.227 18 R C 2.398 178.683 176.300 -0.025 0.000 1.149 18 R CA 2.070 58.173 56.100 0.005 0.000 0.937 18 R CB -0.614 29.676 30.300 -0.015 0.000 0.835 18 R HN 0.648 nan 8.270 nan 0.000 0.430 19 S N 0.556 116.243 115.700 -0.022 0.000 2.402 19 S HA 0.009 4.478 4.470 -0.002 0.000 0.229 19 S C -1.144 173.370 174.600 -0.144 0.000 1.021 19 S CA 0.534 58.699 58.200 -0.059 0.000 0.974 19 S CB -0.941 62.255 63.200 -0.006 0.000 0.800 19 S HN 0.129 nan 8.310 nan 0.000 0.484 20 P HA 0.111 nan 4.420 nan 0.000 0.217 20 P C 1.422 178.659 177.300 -0.105 0.000 1.151 20 P CA 0.727 63.732 63.100 -0.157 0.000 0.828 20 P CB -0.159 31.517 31.700 -0.039 0.000 0.788 21 I N -0.360 120.180 120.570 -0.050 0.000 2.252 21 I HA -0.219 3.950 4.170 -0.002 0.000 0.245 21 I C 2.415 178.446 176.117 -0.143 0.000 1.102 21 I CA 1.430 62.717 61.300 -0.021 0.000 1.385 21 I CB -0.829 37.209 38.000 0.065 0.000 1.064 21 I HN -0.100 nan 8.210 nan 0.000 0.414 22 A N 0.427 123.082 122.820 -0.275 0.000 1.877 22 A HA -0.283 4.036 4.320 -0.002 0.000 0.216 22 A C 2.338 179.392 177.584 -0.884 0.000 1.186 22 A CA 2.036 53.720 52.037 -0.588 0.000 0.620 22 A CB -0.744 17.848 19.000 -0.679 0.000 0.822 22 A HN 0.515 nan 8.150 nan 0.000 0.443 23 E N -0.061 119.710 120.200 -0.714 0.000 2.085 23 E HA -0.168 4.181 4.350 -0.002 0.000 0.194 23 E C 2.073 178.562 176.600 -0.186 0.000 0.994 23 E CA 1.256 57.394 56.400 -0.438 0.000 0.801 23 E CB -0.275 29.312 29.700 -0.188 0.000 0.743 23 E HN 0.516 nan 8.360 nan 0.000 0.453 24 A N 0.521 123.256 122.820 -0.142 0.000 1.968 24 A HA -0.066 4.252 4.320 -0.002 0.000 0.217 24 A C 2.380 179.937 177.584 -0.045 0.000 1.169 24 A CA 1.096 53.104 52.037 -0.048 0.000 0.638 24 A CB -0.425 18.567 19.000 -0.014 0.000 0.812 24 A HN 0.228 nan 8.150 nan 0.000 0.446 25 V N -1.351 118.512 119.914 -0.084 0.000 2.407 25 V HA -0.226 3.893 4.120 -0.002 0.000 0.248 25 V C 2.228 178.255 176.094 -0.113 0.000 1.055 25 V CA 2.068 64.317 62.300 -0.085 0.000 1.049 25 V CB -0.850 30.878 31.823 -0.158 0.000 0.662 25 V HN 0.621 nan 8.190 nan 0.000 0.455 26 F N 1.043 120.822 119.950 -0.285 0.000 2.146 26 F HA -0.130 4.396 4.527 -0.002 0.000 0.298 26 F C 2.593 178.309 175.800 -0.139 0.000 1.096 26 F CA 1.638 59.506 58.000 -0.221 0.000 1.275 26 F CB -0.222 38.652 39.000 -0.210 0.000 1.008 26 F HN -0.026 nan 8.300 nan 0.000 0.480 27 R N -0.046 120.422 120.500 -0.053 0.000 2.081 27 R HA -0.194 4.145 4.340 -0.002 0.000 0.235 27 R C 2.194 178.401 176.300 -0.155 0.000 1.131 27 R CA 1.588 57.640 56.100 -0.079 0.000 0.960 27 R CB -0.487 29.825 30.300 0.020 0.000 0.856 27 R HN 0.106 nan 8.270 nan 0.000 0.436 28 K N 1.499 121.825 120.400 -0.123 0.000 2.063 28 K HA -0.105 4.213 4.320 -0.002 0.000 0.208 28 K C 1.913 178.410 176.600 -0.171 0.000 1.048 28 K CA 1.331 57.556 56.287 -0.103 0.000 0.928 28 K CB -0.368 32.102 32.500 -0.050 0.000 0.713 28 K HN 0.107 nan 8.250 nan 0.000 0.442 29 L N -0.329 120.726 121.223 -0.281 0.000 1.994 29 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 29 L C 2.318 178.977 176.870 -0.353 0.000 1.071 29 L CA 1.222 55.867 54.840 -0.325 0.000 0.745 29 L CB -0.610 41.182 42.059 -0.444 0.000 0.892 29 L HN 0.005 nan 8.230 nan 0.000 0.431 30 V N -0.509 119.095 119.914 -0.517 0.000 2.343 30 V HA -0.286 3.832 4.120 -0.002 0.000 0.247 30 V C 2.575 178.567 176.094 -0.171 0.000 1.051 30 V CA 2.321 64.380 62.300 -0.402 0.000 1.036 30 V CB -0.618 30.898 31.823 -0.512 0.000 0.654 30 V HN 0.492 nan 8.190 nan 0.000 0.451 31 T N -0.496 113.977 114.554 -0.136 0.000 2.746 31 T HA -0.180 4.169 4.350 -0.002 0.000 0.267 31 T C 1.615 176.282 174.700 -0.055 0.000 1.039 31 T CA 1.625 63.688 62.100 -0.060 0.000 1.142 31 T CB -0.377 68.467 68.868 -0.040 0.000 0.866 31 T HN 0.467 nan 8.240 nan 0.000 0.444 32 D N 1.349 121.702 120.400 -0.078 0.000 2.263 32 D HA -0.048 4.591 4.640 -0.002 0.000 0.208 32 D C 1.889 178.156 176.300 -0.056 0.000 0.971 32 D CA 0.908 54.872 54.000 -0.060 0.000 0.867 32 D CB -0.162 40.600 40.800 -0.063 0.000 0.929 32 D HN 0.497 nan 8.370 nan 0.000 0.492 33 Q N -0.134 119.623 119.800 -0.073 0.000 2.280 33 Q HA 0.118 4.457 4.340 -0.002 0.000 0.201 33 Q C -0.116 175.872 176.000 -0.019 0.000 0.890 33 Q CA -0.231 55.542 55.803 -0.051 0.000 0.947 33 Q CB 0.472 29.170 28.738 -0.068 0.000 1.081 33 Q HN 0.095 nan 8.270 nan 0.000 0.502 34 N N 0.740 119.431 118.700 -0.014 0.000 2.741 34 N HA -0.192 4.547 4.740 -0.002 0.000 0.250 34 N C 0.281 175.813 175.510 0.036 0.000 1.115 34 N CA 1.206 54.261 53.050 0.010 0.000 0.724 34 N CB -1.189 37.304 38.487 0.010 0.000 1.090 34 N HN 0.539 nan 8.380 nan 0.000 0.558 35 I N -4.719 115.883 120.570 0.052 0.000 4.009 35 I HA 0.238 4.407 4.170 -0.002 0.000 0.331 35 I C 1.655 177.896 176.117 0.208 0.000 1.462 35 I CA -0.383 60.995 61.300 0.131 0.000 1.117 35 I CB 0.476 38.587 38.000 0.185 0.000 1.091 35 I HN -0.178 nan 8.210 nan 0.000 0.410 36 S N 2.239 118.019 115.700 0.133 0.000 2.378 36 S HA -0.232 4.237 4.470 -0.002 0.000 0.229 36 S C 1.434 176.155 174.600 0.203 0.000 1.052 36 S CA 2.464 60.764 58.200 0.166 0.000 1.084 36 S CB -0.419 62.842 63.200 0.101 0.000 0.950 36 S HN 0.603 nan 8.310 nan 0.000 0.440 37 D N 1.124 121.603 120.400 0.132 0.000 2.315 37 D HA -0.087 4.552 4.640 -0.002 0.000 0.211 37 D C 0.949 177.300 176.300 0.085 0.000 0.977 37 D CA 0.782 54.839 54.000 0.096 0.000 0.894 37 D CB -0.364 40.471 40.800 0.059 0.000 0.910 37 D HN 0.428 nan 8.370 nan 0.000 0.490 38 N N -0.859 117.912 118.700 0.117 0.000 2.203 38 N HA 0.031 4.769 4.740 -0.002 0.000 0.207 38 N C -0.530 174.884 175.510 -0.160 0.000 1.130 38 N CA -0.042 52.993 53.050 -0.025 0.000 0.861 38 N CB 0.575 39.019 38.487 -0.072 0.000 1.005 38 N HN 0.173 nan 8.380 nan 0.000 0.507 39 W N 0.503 121.863 121.300 0.100 0.000 2.785 39 W HA 0.473 5.132 4.660 -0.001 0.000 0.333 39 W C -0.580 176.037 176.519 0.163 0.000 1.062 39 W CA -0.590 56.853 57.345 0.164 0.000 1.233 39 W CB 1.533 31.128 29.460 0.225 0.000 1.413 39 W HN -0.398 nan 8.180 nan 0.000 0.489 40 V N 5.677 125.842 119.914 0.418 0.000 2.384 40 V HA 0.519 4.637 4.120 -0.002 0.000 0.287 40 V C -0.198 176.215 176.094 0.532 0.000 1.020 40 V CA -0.772 61.733 62.300 0.342 0.000 0.850 40 V CB 0.903 32.813 31.823 0.145 0.000 0.987 40 V HN 0.376 nan 8.190 nan 0.000 0.436 41 I N 3.939 124.801 120.570 0.487 0.000 2.730 41 I HA 0.694 4.862 4.170 -0.002 0.000 0.298 41 I C -0.944 175.409 176.117 0.392 0.000 1.089 41 I CA -0.311 61.282 61.300 0.488 0.000 1.041 41 I CB 2.465 40.768 38.000 0.505 0.000 1.235 41 I HN 0.556 nan 8.210 nan 0.000 0.423 42 D N 2.036 122.605 120.400 0.282 0.000 2.671 42 D HA 0.562 5.201 4.640 -0.002 0.000 0.273 42 D C -1.542 174.789 176.300 0.051 0.000 1.264 42 D CA -0.173 53.944 54.000 0.196 0.000 0.788 42 D CB 2.313 43.281 40.800 0.281 0.000 1.324 42 D HN 0.527 nan 8.370 nan 0.000 0.424 43 S N -0.252 115.464 115.700 0.026 0.000 2.549 43 S HA 0.958 5.426 4.470 -0.002 0.000 0.280 43 S C -0.125 174.508 174.600 0.054 0.000 1.109 43 S CA -0.477 57.684 58.200 -0.065 0.000 0.905 43 S CB 1.968 65.025 63.200 -0.239 0.000 1.081 43 S HN 0.654 nan 8.310 nan 0.000 0.477 44 G N -0.042 108.763 108.800 0.009 0.000 2.708 44 G HA2 0.823 4.782 3.960 -0.002 0.000 0.289 44 G HA3 0.823 4.782 3.960 -0.002 0.000 0.289 44 G C -1.268 173.650 174.900 0.029 0.000 1.416 44 G CA -0.519 44.606 45.100 0.042 0.000 0.829 44 G HN 1.262 nan 8.290 nan 0.000 0.480 45 A N -0.775 122.069 122.820 0.040 0.000 2.356 45 A HA 0.696 5.015 4.320 -0.002 0.000 0.323 45 A C 0.816 178.422 177.584 0.037 0.000 1.119 45 A CA -0.452 51.611 52.037 0.044 0.000 0.790 45 A CB 1.786 20.825 19.000 0.066 0.000 1.273 45 A HN 1.019 nan 8.150 nan 0.000 0.452 46 V N 0.797 120.736 119.914 0.041 0.000 2.591 46 V HA -0.017 4.102 4.120 -0.002 0.000 0.249 46 V C 1.495 177.624 176.094 0.058 0.000 1.053 46 V CA 2.069 64.398 62.300 0.048 0.000 1.068 46 V CB -0.118 31.731 31.823 0.044 0.000 0.689 46 V HN 0.815 nan 8.190 nan 0.000 0.462 47 S N 0.518 116.257 115.700 0.065 0.000 2.617 47 S HA 0.191 4.660 4.470 -0.002 0.000 0.283 47 S C 0.729 175.395 174.600 0.110 0.000 1.189 47 S CA -0.213 58.041 58.200 0.090 0.000 1.036 47 S CB 1.381 64.639 63.200 0.097 0.000 1.014 47 S HN 0.586 nan 8.310 nan 0.000 0.522 48 D N 2.042 122.521 120.400 0.131 0.000 2.360 48 D HA -0.068 4.570 4.640 -0.002 0.000 0.210 48 D C 1.491 177.873 176.300 0.136 0.000 1.047 48 D CA -0.073 53.993 54.000 0.110 0.000 0.854 48 D CB -0.484 40.366 40.800 0.083 0.000 0.936 48 D HN 0.714 nan 8.370 nan 0.000 0.514 49 W N 1.903 123.199 121.300 -0.005 0.000 2.308 49 W HA -0.199 4.460 4.660 -0.002 0.000 0.301 49 W C -0.160 176.353 176.519 -0.011 0.000 1.220 49 W CA 1.451 58.789 57.345 -0.012 0.000 1.240 49 W CB -0.013 29.433 29.460 -0.024 0.000 1.142 49 W HN 0.015 nan 8.180 nan 0.000 0.521 50 N N 0.039 118.762 118.700 0.038 0.000 2.282 50 N HA 0.031 4.770 4.740 -0.002 0.000 0.240 50 N C 0.010 175.494 175.510 -0.043 0.000 1.182 50 N CA -0.146 52.867 53.050 -0.061 0.000 0.874 50 N CB 0.732 39.243 38.487 0.041 0.000 1.126 50 N HN -0.100 nan 8.380 nan 0.000 0.516 51 V N -1.015 118.874 119.914 -0.042 0.000 2.999 51 V HA 0.428 4.547 4.120 -0.002 0.000 0.307 51 V C 1.400 177.458 176.094 -0.060 0.000 1.084 51 V CA 0.733 63.012 62.300 -0.034 0.000 1.155 51 V CB 0.481 32.291 31.823 -0.021 0.000 0.975 51 V HN 0.467 nan 8.190 nan 0.000 0.490 52 G N 3.793 112.558 108.800 -0.057 0.000 2.267 52 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.257 52 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.257 52 G C 0.494 175.360 174.900 -0.056 0.000 0.998 52 G CA 0.512 45.574 45.100 -0.063 0.000 0.620 52 G HN 1.010 nan 8.290 nan 0.000 0.529 53 R N 1.036 121.508 120.500 -0.046 0.000 2.539 53 R HA 0.540 4.878 4.340 -0.002 0.000 0.275 53 R C 0.532 176.832 176.300 -0.001 0.000 1.077 53 R CA 0.080 56.164 56.100 -0.026 0.000 1.097 53 R CB 0.721 31.010 30.300 -0.018 0.000 1.018 53 R HN 0.259 nan 8.270 nan 0.000 0.483 54 S N 2.572 118.275 115.700 0.006 0.000 2.608 54 S HA 0.205 4.674 4.470 -0.002 0.000 0.261 54 S C -2.045 172.588 174.600 0.055 0.000 1.314 54 S CA -0.999 57.216 58.200 0.026 0.000 0.992 54 S CB 0.503 63.711 63.200 0.015 0.000 0.935 54 S HN 0.413 nan 8.310 nan 0.000 0.564 55 P HA 0.092 nan 4.420 nan 0.000 0.272 55 P C -0.335 176.998 177.300 0.055 0.000 1.223 55 P CA -0.380 62.772 63.100 0.087 0.000 0.784 55 P CB 0.289 32.041 31.700 0.086 0.000 0.923 56 D N 2.824 123.269 120.400 0.075 0.000 2.472 56 D HA -0.048 4.590 4.640 -0.002 0.000 0.237 56 D C -1.349 174.905 176.300 -0.078 0.000 1.141 56 D CA -1.112 52.903 54.000 0.025 0.000 0.875 56 D CB 0.585 41.429 40.800 0.073 0.000 1.192 56 D HN 0.110 nan 8.370 nan 0.000 0.450 57 P HA -0.101 nan 4.420 nan 0.000 0.218 57 P C 1.103 178.253 177.300 -0.249 0.000 1.148 57 P CA 1.220 64.235 63.100 -0.142 0.000 0.822 57 P CB 0.191 31.822 31.700 -0.115 0.000 0.784 58 R N -0.624 119.607 120.500 -0.449 0.000 2.148 58 R HA 0.087 4.426 4.340 -0.002 0.000 0.223 58 R C 2.296 178.169 176.300 -0.711 0.000 1.088 58 R CA 1.136 56.802 56.100 -0.723 0.000 0.985 58 R CB -0.750 28.758 30.300 -1.320 0.000 0.880 58 R HN 0.133 nan 8.270 nan 0.000 0.451 59 A N 0.629 123.137 122.820 -0.520 0.000 1.929 59 A HA -0.070 4.249 4.320 -0.002 0.000 0.216 59 A C 2.262 179.809 177.584 -0.061 0.000 1.176 59 A CA 1.047 53.032 52.037 -0.087 0.000 0.628 59 A CB -0.360 18.708 19.000 0.114 0.000 0.816 59 A HN 0.083 nan 8.150 nan 0.000 0.444 60 V N 1.145 121.007 119.914 -0.087 0.000 2.261 60 V HA -0.265 3.854 4.120 -0.002 0.000 0.246 60 V C 2.995 179.043 176.094 -0.077 0.000 1.047 60 V CA 2.474 64.740 62.300 -0.057 0.000 1.015 60 V CB -1.111 30.682 31.823 -0.050 0.000 0.642 60 V HN 0.769 nan 8.190 nan 0.000 0.446 61 S N -0.482 115.148 115.700 -0.116 0.000 2.382 61 S HA -0.286 4.182 4.470 -0.002 0.000 0.228 61 S C 2.114 176.650 174.600 -0.106 0.000 1.027 61 S CA 1.465 59.598 58.200 -0.112 0.000 0.991 61 S CB -1.341 61.784 63.200 -0.125 0.000 0.823 61 S HN 0.653 nan 8.310 nan 0.000 0.469 62 C N 1.800 121.041 119.300 -0.098 0.000 2.413 62 C HA -0.030 4.429 4.460 -0.002 0.000 0.277 62 C C 2.513 177.464 174.990 -0.065 0.000 1.228 62 C CA 0.915 59.904 59.018 -0.049 0.000 1.731 62 C CB -1.664 26.108 27.740 0.053 0.000 2.042 62 C HN 0.499 nan 8.230 nan 0.000 0.468 63 L N 0.958 122.153 121.223 -0.046 0.000 2.079 63 L HA -0.058 4.281 4.340 -0.002 0.000 0.210 63 L C 2.738 179.574 176.870 -0.056 0.000 1.081 63 L CA 1.791 56.604 54.840 -0.045 0.000 0.752 63 L CB -1.364 40.697 42.059 0.004 0.000 0.896 63 L HN 0.326 nan 8.230 nan 0.000 0.433 64 R N -0.129 120.329 120.500 -0.070 0.000 2.081 64 R HA -0.089 4.249 4.340 -0.002 0.000 0.235 64 R C 1.947 178.169 176.300 -0.130 0.000 1.131 64 R CA 0.860 56.913 56.100 -0.078 0.000 0.960 64 R CB -0.900 29.358 30.300 -0.070 0.000 0.856 64 R HN 0.377 nan 8.270 nan 0.000 0.436 65 N N 0.081 118.663 118.700 -0.196 0.000 2.192 65 N HA -0.148 4.591 4.740 -0.002 0.000 0.188 65 N C 0.796 176.005 175.510 -0.502 0.000 1.013 65 N CA 1.295 54.144 53.050 -0.335 0.000 0.863 65 N CB -0.266 37.979 38.487 -0.403 0.000 0.990 65 N HN 0.476 nan 8.380 nan 0.000 0.430 66 H N -1.332 117.603 119.070 -0.225 0.000 2.517 66 H HA 0.343 4.898 4.556 -0.001 0.000 0.282 66 H C 1.120 176.398 175.328 -0.084 0.000 1.023 66 H CA 0.387 56.314 56.048 -0.201 0.000 1.169 66 H CB 0.076 29.592 29.762 -0.409 0.000 1.454 66 H HN 0.219 nan 8.280 nan 0.000 0.556 67 G N 0.810 109.598 108.800 -0.021 0.000 2.147 67 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.244 67 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.244 67 G C -0.054 174.856 174.900 0.017 0.000 1.005 67 G CA 0.227 45.327 45.100 -0.002 0.000 0.713 67 G HN 0.368 nan 8.290 nan 0.000 0.515 68 I N 0.131 120.712 120.570 0.018 0.000 2.569 68 I HA 0.451 4.620 4.170 -0.002 0.000 0.296 68 I C -0.367 175.757 176.117 0.012 0.000 1.028 68 I CA -1.119 60.196 61.300 0.026 0.000 1.082 68 I CB 1.935 39.970 38.000 0.057 0.000 1.264 68 I HN -0.010 nan 8.210 nan 0.000 0.429 69 N N 2.095 120.804 118.700 0.015 0.000 2.328 69 N HA 0.543 5.281 4.740 -0.002 0.000 0.299 69 N C -1.080 174.446 175.510 0.027 0.000 1.179 69 N CA -0.435 52.623 53.050 0.015 0.000 0.793 69 N CB 2.633 41.127 38.487 0.012 0.000 1.366 69 N HN 0.511 nan 8.380 nan 0.000 0.493 70 T N -1.248 113.326 114.554 0.033 0.000 2.916 70 T HA 0.641 4.990 4.350 -0.002 0.000 0.305 70 T C -0.804 173.935 174.700 0.065 0.000 1.119 70 T CA -0.389 61.743 62.100 0.054 0.000 1.008 70 T CB 1.291 70.194 68.868 0.057 0.000 1.129 70 T HN 0.472 nan 8.240 nan 0.000 0.480 71 A N 2.538 125.411 122.820 0.088 0.000 2.589 71 A HA 0.346 4.665 4.320 -0.002 0.000 0.283 71 A C 0.272 177.913 177.584 0.096 0.000 1.187 71 A CA -0.093 51.989 52.037 0.074 0.000 0.957 71 A CB -0.640 18.393 19.000 0.055 0.000 1.175 71 A HN 0.938 nan 8.150 nan 0.000 0.532 72 H N 1.450 120.537 119.070 0.029 0.000 2.972 72 H HA 0.323 4.878 4.556 -0.002 0.000 0.343 72 H C -0.081 175.262 175.328 0.026 0.000 1.054 72 H CA 1.331 57.399 56.048 0.033 0.000 1.412 72 H CB 0.418 30.203 29.762 0.038 0.000 1.385 72 H HN 0.188 nan 8.280 nan 0.000 0.600 73 K N 3.187 123.307 120.400 -0.467 0.000 2.323 73 K HA 0.517 4.835 4.320 -0.002 0.000 0.259 73 K C -0.707 175.653 176.600 -0.401 0.000 0.947 73 K CA -0.930 55.186 56.287 -0.284 0.000 0.819 73 K CB 1.875 34.264 32.500 -0.186 0.000 1.109 73 K HN 0.741 nan 8.250 nan 0.000 0.429 74 A N 3.485 126.239 122.820 -0.110 0.000 2.540 74 A HA 0.109 4.427 4.320 -0.002 0.000 0.239 74 A C 0.045 177.603 177.584 -0.043 0.000 1.061 74 A CA 0.310 52.344 52.037 -0.005 0.000 0.758 74 A CB -0.025 19.013 19.000 0.063 0.000 0.991 74 A HN 0.917 nan 8.150 nan 0.000 0.502 75 R N 1.665 122.176 120.500 0.020 0.000 2.808 75 R HA 0.593 4.932 4.340 -0.002 0.000 0.272 75 R C -0.640 175.689 176.300 0.048 0.000 0.995 75 R CA -0.825 55.286 56.100 0.018 0.000 0.917 75 R CB 1.074 31.378 30.300 0.006 0.000 1.217 75 R HN 0.733 nan 8.270 nan 0.000 0.471 76 Q N 1.765 121.585 119.800 0.033 0.000 2.259 76 Q HA 0.280 4.619 4.340 -0.002 0.000 0.246 76 Q C -0.757 175.252 176.000 0.015 0.000 0.920 76 Q CA -0.810 55.013 55.803 0.033 0.000 0.895 76 Q CB 1.722 30.482 28.738 0.037 0.000 1.220 76 Q HN 0.522 nan 8.270 nan 0.000 0.439 77 V N 3.549 123.462 119.914 -0.001 0.000 2.637 77 V HA 0.143 4.261 4.120 -0.002 0.000 0.296 77 V C 0.580 176.657 176.094 -0.029 0.000 1.046 77 V CA 0.204 62.470 62.300 -0.058 0.000 1.066 77 V CB 0.898 32.667 31.823 -0.090 0.000 0.968 77 V HN 0.997 nan 8.190 nan 0.000 0.483 78 T N 1.725 116.246 114.554 -0.054 0.000 2.949 78 T HA 0.437 4.786 4.350 -0.002 0.000 0.287 78 T C 0.741 175.452 174.700 0.018 0.000 1.034 78 T CA -0.892 61.215 62.100 0.010 0.000 1.018 78 T CB 1.524 70.407 68.868 0.025 0.000 1.135 78 T HN 0.496 nan 8.240 nan 0.000 0.532 79 K N -0.002 120.483 120.400 0.143 0.000 2.283 79 K HA -0.053 4.266 4.320 -0.002 0.000 0.202 79 K C 1.751 178.480 176.600 0.216 0.000 1.048 79 K CA 1.132 57.596 56.287 0.296 0.000 0.948 79 K CB -0.052 32.592 32.500 0.240 0.000 0.742 79 K HN 0.588 nan 8.250 nan 0.000 0.458 80 E N 0.912 121.165 120.200 0.089 0.000 2.208 80 E HA -0.129 4.219 4.350 -0.002 0.000 0.193 80 E C 1.261 177.886 176.600 0.041 0.000 0.988 80 E CA 0.836 57.274 56.400 0.064 0.000 0.828 80 E CB -0.066 29.656 29.700 0.037 0.000 0.763 80 E HN 0.183 nan 8.360 nan 0.000 0.478 81 D N -0.044 120.333 120.400 -0.038 0.000 2.182 81 D HA -0.156 4.483 4.640 -0.002 0.000 0.201 81 D C 1.257 177.502 176.300 -0.092 0.000 0.986 81 D CA 0.914 54.891 54.000 -0.038 0.000 0.847 81 D CB -0.186 40.418 40.800 -0.327 0.000 0.942 81 D HN 0.273 nan 8.370 nan 0.000 0.467 82 F N 0.074 120.091 119.950 0.111 0.000 2.558 82 F HA -0.066 4.460 4.527 -0.002 0.000 0.298 82 F C 2.185 178.017 175.800 0.053 0.000 1.119 82 F CA 0.225 58.267 58.000 0.071 0.000 1.451 82 F CB 0.073 39.095 39.000 0.036 0.000 1.091 82 F HN -0.096 nan 8.300 nan 0.000 0.563 83 V N -4.367 115.653 119.914 0.177 0.000 3.661 83 V HA 0.081 4.200 4.120 -0.002 0.000 0.271 83 V C 1.646 177.756 176.094 0.026 0.000 1.315 83 V CA 0.982 63.340 62.300 0.096 0.000 1.072 83 V CB -0.570 31.296 31.823 0.071 0.000 0.830 83 V HN 0.315 nan 8.190 nan 0.000 0.443 84 T N -2.914 111.640 114.554 0.001 0.000 3.040 84 T HA 0.347 4.696 4.350 -0.002 0.000 0.252 84 T C 0.314 174.864 174.700 -0.249 0.000 1.064 84 T CA 0.131 62.141 62.100 -0.149 0.000 1.110 84 T CB -0.344 68.384 68.868 -0.234 0.000 0.921 84 T HN 0.300 nan 8.240 nan 0.000 0.480 85 F N 2.230 122.159 119.950 -0.034 0.000 2.397 85 F HA 0.466 4.992 4.527 -0.002 0.000 0.331 85 F C 1.066 176.838 175.800 -0.046 0.000 1.090 85 F CA -1.217 56.768 58.000 -0.024 0.000 1.065 85 F CB 1.287 40.265 39.000 -0.036 0.000 1.184 85 F HN -0.144 nan 8.300 nan 0.000 0.499 86 D N 0.836 121.328 120.400 0.154 0.000 2.149 86 D HA -0.108 4.531 4.640 -0.002 0.000 0.201 86 D C -0.503 175.579 176.300 -0.364 0.000 0.972 86 D CA 1.819 55.752 54.000 -0.111 0.000 0.835 86 D CB 0.017 40.806 40.800 -0.018 0.000 0.966 86 D HN 0.308 nan 8.370 nan 0.000 0.476 87 Y N -0.883 119.509 120.300 0.153 0.000 2.492 87 Y HA 0.473 5.022 4.550 -0.002 0.000 0.346 87 Y C -0.278 175.537 175.900 -0.141 0.000 0.997 87 Y CA -0.836 57.285 58.100 0.035 0.000 1.025 87 Y CB 1.906 40.382 38.460 0.027 0.000 1.263 87 Y HN -0.319 nan 8.280 nan 0.000 0.454 88 I N 4.937 125.499 120.570 -0.013 0.000 2.390 88 I HA 0.358 4.527 4.170 -0.002 0.000 0.283 88 I C -1.145 174.857 176.117 -0.191 0.000 1.016 88 I CA -0.376 60.821 61.300 -0.173 0.000 1.151 88 I CB 0.775 38.724 38.000 -0.084 0.000 1.293 88 I HN 0.372 nan 8.210 nan 0.000 0.458 89 L N 6.521 127.511 121.223 -0.388 0.000 2.296 89 L HA 0.581 4.919 4.340 -0.002 0.000 0.286 89 L C 0.027 176.803 176.870 -0.157 0.000 1.023 89 L CA -0.666 53.992 54.840 -0.303 0.000 0.812 89 L CB 1.488 43.225 42.059 -0.537 0.000 1.223 89 L HN 0.677 nan 8.230 nan 0.000 0.421 90 C N 1.675 120.939 119.300 -0.060 0.000 2.630 90 C HA 0.586 5.045 4.460 -0.002 0.000 0.346 90 C C 1.344 176.337 174.990 0.005 0.000 1.245 90 C CA -0.852 58.156 59.018 -0.017 0.000 1.804 90 C CB 1.645 29.381 27.740 -0.007 0.000 2.279 90 C HN 0.853 nan 8.230 nan 0.000 0.498 91 M N 1.679 121.284 119.600 0.007 0.000 2.248 91 M HA 0.181 4.660 4.480 -0.002 0.000 0.265 91 M C 0.261 176.563 176.300 0.004 0.000 1.079 91 M CA 1.196 56.500 55.300 0.006 0.000 1.150 91 M CB -1.383 31.218 32.600 0.000 0.000 1.366 91 M HN 1.000 nan 8.290 nan 0.000 0.433 92 D N -0.974 119.429 120.400 0.005 0.000 2.559 92 D HA 0.135 4.773 4.640 -0.002 0.000 0.250 92 D C 0.488 176.791 176.300 0.006 0.000 1.135 92 D CA -0.522 53.480 54.000 0.004 0.000 0.955 92 D CB 0.660 41.461 40.800 0.003 0.000 1.442 92 D HN 0.182 nan 8.370 nan 0.000 0.471 93 E N 0.184 120.387 120.200 0.004 0.000 2.204 93 E HA -0.193 4.156 4.350 -0.002 0.000 0.195 93 E C 0.837 177.440 176.600 0.005 0.000 0.990 93 E CA 1.152 57.554 56.400 0.004 0.000 0.821 93 E CB -0.164 29.537 29.700 0.001 0.000 0.750 93 E HN 0.288 nan 8.360 nan 0.000 0.477 94 S N 1.348 117.052 115.700 0.005 0.000 2.357 94 S HA -0.097 4.371 4.470 -0.002 0.000 0.221 94 S C 1.655 176.262 174.600 0.012 0.000 1.031 94 S CA 1.303 59.507 58.200 0.006 0.000 0.982 94 S CB -0.353 62.849 63.200 0.004 0.000 0.853 94 S HN 0.443 nan 8.310 nan 0.000 0.458 95 N N 1.176 119.884 118.700 0.013 0.000 2.149 95 N HA -0.097 4.642 4.740 -0.002 0.000 0.188 95 N C 1.683 177.209 175.510 0.027 0.000 1.019 95 N CA 0.914 53.976 53.050 0.020 0.000 0.857 95 N CB -0.216 38.281 38.487 0.016 0.000 0.997 95 N HN 0.160 nan 8.380 nan 0.000 0.426 96 L N 1.504 122.739 121.223 0.020 0.000 2.046 96 L HA -0.099 4.240 4.340 -0.002 0.000 0.208 96 L C 2.075 178.956 176.870 0.019 0.000 1.077 96 L CA 1.562 56.416 54.840 0.022 0.000 0.747 96 L CB -0.118 41.950 42.059 0.016 0.000 0.896 96 L HN 0.038 nan 8.230 nan 0.000 0.432 97 R N -0.663 119.844 120.500 0.011 0.000 2.090 97 R HA -0.107 4.232 4.340 -0.002 0.000 0.228 97 R C 1.943 178.248 176.300 0.008 0.000 1.110 97 R CA 1.285 57.387 56.100 0.004 0.000 0.973 97 R CB -0.575 29.725 30.300 0.001 0.000 0.869 97 R HN 0.382 nan 8.270 nan 0.000 0.440 98 D N 1.060 121.472 120.400 0.019 0.000 2.104 98 D HA -0.164 4.475 4.640 -0.002 0.000 0.194 98 D C 1.961 178.290 176.300 0.048 0.000 0.994 98 D CA 1.307 55.325 54.000 0.030 0.000 0.830 98 D CB -0.140 40.683 40.800 0.037 0.000 0.959 98 D HN 0.190 nan 8.370 nan 0.000 0.452 99 L N 0.808 122.075 121.223 0.073 0.000 2.141 99 L HA -0.090 4.249 4.340 -0.002 0.000 0.209 99 L C 2.038 178.907 176.870 -0.001 0.000 1.094 99 L CA 0.654 55.574 54.840 0.134 0.000 0.763 99 L CB -0.394 41.798 42.059 0.222 0.000 0.908 99 L HN -0.043 nan 8.230 nan 0.000 0.437 100 N N 0.252 118.938 118.700 -0.023 0.000 2.381 100 N HA -0.161 4.577 4.740 -0.002 0.000 0.182 100 N C 1.914 177.353 175.510 -0.119 0.000 1.025 100 N CA 0.876 53.877 53.050 -0.081 0.000 0.888 100 N CB -0.114 38.348 38.487 -0.042 0.000 0.965 100 N HN 0.354 nan 8.380 nan 0.000 0.438 101 R N 1.346 121.799 120.500 -0.079 0.000 2.073 101 R HA 0.024 4.363 4.340 -0.002 0.000 0.229 101 R C 1.905 178.140 176.300 -0.108 0.000 1.120 101 R CA 1.095 57.152 56.100 -0.071 0.000 0.967 101 R CB 0.183 30.465 30.300 -0.030 0.000 0.862 101 R HN 0.080 nan 8.270 nan 0.000 0.436 102 K N -0.019 120.305 120.400 -0.127 0.000 2.031 102 K HA -0.083 4.235 4.320 -0.002 0.000 0.205 102 K C 2.113 178.465 176.600 -0.413 0.000 1.049 102 K CA 1.595 57.791 56.287 -0.153 0.000 0.939 102 K CB -0.068 32.464 32.500 0.053 0.000 0.717 102 K HN 0.242 nan 8.250 nan 0.000 0.438 103 S N 1.170 116.372 115.700 -0.831 0.000 2.420 103 S HA -0.208 4.261 4.470 -0.002 0.000 0.237 103 S C 1.543 175.874 174.600 -0.449 0.000 1.023 103 S CA 1.710 59.274 58.200 -1.060 0.000 0.991 103 S CB -0.649 61.981 63.200 -0.951 0.000 0.792 103 S HN 0.325 nan 8.310 nan 0.000 0.488 104 N N 1.672 120.199 118.700 -0.287 0.000 2.166 104 N HA -0.112 4.627 4.740 -0.002 0.000 0.186 104 N C 1.750 177.187 175.510 -0.121 0.000 1.019 104 N CA 1.385 54.339 53.050 -0.160 0.000 0.856 104 N CB -0.250 38.171 38.487 -0.110 0.000 0.993 104 N HN 0.611 nan 8.380 nan 0.000 0.426 105 Q N 0.364 120.091 119.800 -0.123 0.000 2.515 105 Q HA 0.062 4.400 4.340 -0.002 0.000 0.212 105 Q C -0.544 175.426 176.000 -0.051 0.000 0.970 105 Q CA 0.226 55.990 55.803 -0.065 0.000 0.941 105 Q CB 0.474 29.189 28.738 -0.037 0.000 0.998 105 Q HN 0.138 nan 8.270 nan 0.000 0.518 106 V N 1.102 120.962 119.914 -0.090 0.000 2.398 106 V HA 0.080 4.199 4.120 -0.002 0.000 0.286 106 V C 0.878 176.950 176.094 -0.037 0.000 1.026 106 V CA -0.429 61.844 62.300 -0.045 0.000 0.868 106 V CB 1.648 33.435 31.823 -0.059 0.000 0.982 106 V HN 0.115 nan 8.190 nan 0.000 0.443 107 K N 4.039 124.434 120.400 -0.008 0.000 1.980 107 K HA -0.032 4.286 4.320 -0.002 0.000 0.208 107 K C 0.509 177.106 176.600 -0.005 0.000 1.043 107 K CA 1.520 57.802 56.287 -0.008 0.000 0.938 107 K CB 0.130 32.630 32.500 -0.001 0.000 0.724 107 K HN 0.815 nan 8.250 nan 0.000 0.438 108 N N 0.638 119.343 118.700 0.008 0.000 3.170 108 N HA 0.111 4.850 4.740 -0.002 0.000 0.305 108 N C -1.155 174.369 175.510 0.023 0.000 1.499 108 N CA -0.339 52.716 53.050 0.009 0.000 1.110 108 N CB 0.644 39.137 38.487 0.011 0.000 1.390 108 N HN 0.133 nan 8.380 nan 0.000 0.508 109 C N 2.099 121.409 119.300 0.016 0.000 2.657 109 C HA 0.235 4.694 4.460 -0.002 0.000 0.404 109 C C 1.635 176.646 174.990 0.036 0.000 1.369 109 C CA -0.289 58.754 59.018 0.040 0.000 1.665 109 C CB -0.908 26.821 27.740 -0.018 0.000 2.453 109 C HN 0.807 nan 8.230 nan 0.000 0.599 110 R N 4.296 124.829 120.500 0.055 0.000 2.437 110 R HA 0.467 4.806 4.340 -0.002 0.000 0.257 110 R C 0.252 176.556 176.300 0.006 0.000 0.927 110 R CA 0.545 56.655 56.100 0.017 0.000 1.078 110 R CB -0.236 30.064 30.300 0.001 0.000 1.161 110 R HN 0.622 nan 8.270 nan 0.000 0.529 111 A N 1.264 124.122 122.820 0.064 0.000 2.327 111 A HA 0.416 4.734 4.320 -0.002 0.000 0.283 111 A C -0.743 176.847 177.584 0.010 0.000 1.127 111 A CA -0.612 51.450 52.037 0.042 0.000 0.810 111 A CB 0.551 19.642 19.000 0.150 0.000 1.066 111 A HN 0.323 nan 8.150 nan 0.000 0.492 112 K N 2.449 122.800 120.400 -0.082 0.000 2.227 112 K HA 0.548 4.867 4.320 -0.002 0.000 0.280 112 K C -1.287 175.354 176.600 0.067 0.000 1.041 112 K CA -0.198 56.077 56.287 -0.020 0.000 0.905 112 K CB 0.381 32.847 32.500 -0.056 0.000 1.068 112 K HN 0.638 nan 8.250 nan 0.000 0.470 113 I N 5.029 125.649 120.570 0.083 0.000 2.362 113 I HA 0.247 4.416 4.170 -0.002 0.000 0.289 113 I C -0.371 175.795 176.117 0.082 0.000 0.994 113 I CA -0.460 60.892 61.300 0.088 0.000 1.158 113 I CB 1.533 39.591 38.000 0.096 0.000 1.315 113 I HN 0.718 nan 8.210 nan 0.000 0.451 114 E N 6.041 126.290 120.200 0.081 0.000 2.449 114 E HA 0.561 4.909 4.350 -0.002 0.000 0.278 114 E C -1.349 175.283 176.600 0.054 0.000 0.992 114 E CA -1.101 55.347 56.400 0.082 0.000 0.807 114 E CB 1.947 31.731 29.700 0.140 0.000 1.350 114 E HN 0.318 nan 8.360 nan 0.000 0.462 115 L N 2.019 123.272 121.223 0.050 0.000 2.367 115 L HA 0.081 4.419 4.340 -0.002 0.000 0.275 115 L C 1.203 178.130 176.870 0.095 0.000 1.129 115 L CA -0.374 54.492 54.840 0.042 0.000 0.839 115 L CB 0.665 42.738 42.059 0.023 0.000 1.133 115 L HN 0.640 nan 8.230 nan 0.000 0.453 116 L N 3.926 125.192 121.223 0.071 0.000 2.046 116 L HA -0.054 4.285 4.340 -0.002 0.000 0.208 116 L C 2.112 179.091 176.870 0.181 0.000 1.077 116 L CA 2.174 57.078 54.840 0.107 0.000 0.747 116 L CB -0.735 41.347 42.059 0.038 0.000 0.896 116 L HN 0.732 nan 8.230 nan 0.000 0.432 117 G N -1.301 107.552 108.800 0.088 0.000 2.535 117 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.218 117 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.218 117 G C 1.559 176.489 174.900 0.049 0.000 1.122 117 G CA 0.879 46.017 45.100 0.064 0.000 0.769 117 G HN 0.626 nan 8.290 nan 0.000 0.549 118 S N -0.808 114.910 115.700 0.030 0.000 2.507 118 S HA -0.006 4.463 4.470 -0.002 0.000 0.235 118 S C 1.694 176.142 174.600 -0.254 0.000 0.988 118 S CA 0.419 58.546 58.200 -0.122 0.000 0.944 118 S CB -0.440 62.648 63.200 -0.186 0.000 0.762 118 S HN 0.453 nan 8.310 nan 0.000 0.526 119 Y N 1.179 121.496 120.300 0.028 0.000 2.457 119 Y HA 0.353 4.902 4.550 -0.002 0.000 0.263 119 Y C 0.733 176.654 175.900 0.034 0.000 1.164 119 Y CA -0.632 57.498 58.100 0.051 0.000 1.274 119 Y CB 0.052 38.565 38.460 0.087 0.000 1.097 119 Y HN 0.255 nan 8.280 nan 0.000 0.523 120 D N 1.574 122.051 120.400 0.129 0.000 2.401 120 D HA 0.020 4.659 4.640 -0.002 0.000 0.254 120 D C -1.759 174.568 176.300 0.046 0.000 1.192 120 D CA -2.035 52.010 54.000 0.075 0.000 0.885 120 D CB 1.355 42.178 40.800 0.039 0.000 1.147 120 D HN 0.042 nan 8.370 nan 0.000 0.478 121 P HA -0.096 nan 4.420 nan 0.000 0.223 121 P C 0.653 177.962 177.300 0.015 0.000 1.151 121 P CA 1.003 64.121 63.100 0.029 0.000 0.787 121 P CB 0.232 31.949 31.700 0.029 0.000 0.788 122 Q N -0.515 119.293 119.800 0.012 0.000 2.360 122 Q HA 0.083 4.421 4.340 -0.002 0.000 0.202 122 Q C 0.287 176.289 176.000 0.003 0.000 0.915 122 Q CA 0.058 55.864 55.803 0.006 0.000 0.943 122 Q CB 0.072 28.812 28.738 0.002 0.000 1.064 122 Q HN 0.099 nan 8.270 nan 0.000 0.511 123 K N -0.470 119.933 120.400 0.004 0.000 3.500 123 K HA -0.185 4.134 4.320 -0.002 0.000 0.313 123 K C -0.659 175.940 176.600 -0.002 0.000 1.338 123 K CA 0.808 57.094 56.287 -0.002 0.000 0.963 123 K CB -1.724 30.773 32.500 -0.004 0.000 1.267 123 K HN 0.478 nan 8.250 nan 0.000 0.448 124 Q N 1.684 121.484 119.800 0.000 0.000 2.513 124 Q HA 0.183 4.522 4.340 -0.002 0.000 0.227 124 Q C 1.546 177.545 176.000 -0.001 0.000 1.257 124 Q CA -0.110 55.692 55.803 -0.002 0.000 0.915 124 Q CB 0.193 28.929 28.738 -0.003 0.000 1.507 124 Q HN 0.282 nan 8.270 nan 0.000 0.543 125 L N 1.823 123.045 121.223 -0.003 0.000 2.043 125 L HA -0.125 4.213 4.340 -0.002 0.000 0.212 125 L C 1.312 178.183 176.870 0.001 0.000 1.075 125 L CA 1.166 56.005 54.840 -0.002 0.000 0.752 125 L CB -0.086 41.969 42.059 -0.007 0.000 0.891 125 L HN 0.608 nan 8.230 nan 0.000 0.432 126 I N -0.312 120.257 120.570 -0.002 0.000 2.385 126 I HA 0.246 4.414 4.170 -0.002 0.000 0.294 126 I C -0.321 175.791 176.117 -0.008 0.000 0.988 126 I CA -0.373 60.925 61.300 -0.003 0.000 1.265 126 I CB 1.267 39.265 38.000 -0.003 0.000 1.388 126 I HN -0.106 nan 8.210 nan 0.000 0.480 127 I N 7.493 128.057 120.570 -0.010 0.000 2.307 127 I HA 0.243 4.411 4.170 -0.002 0.000 0.287 127 I C 0.075 176.176 176.117 -0.027 0.000 1.054 127 I CA -0.612 60.675 61.300 -0.021 0.000 1.218 127 I CB 0.466 38.452 38.000 -0.023 0.000 1.398 127 I HN 0.583 nan 8.210 nan 0.000 0.475 128 E N 4.332 124.512 120.200 -0.033 0.000 2.398 128 E HA 0.005 4.353 4.350 -0.002 0.000 0.263 128 E C -0.361 176.206 176.600 -0.054 0.000 1.046 128 E CA -0.245 56.135 56.400 -0.033 0.000 0.908 128 E CB 0.985 30.667 29.700 -0.029 0.000 0.963 128 E HN 0.402 nan 8.360 nan 0.000 0.431 129 D N 3.152 123.536 120.400 -0.026 0.000 2.401 129 D HA 0.029 4.668 4.640 -0.002 0.000 0.254 129 D C -1.653 174.608 176.300 -0.065 0.000 1.192 129 D CA -1.604 52.380 54.000 -0.026 0.000 0.885 129 D CB 0.814 41.632 40.800 0.030 0.000 1.147 129 D HN 0.099 nan 8.370 nan 0.000 0.478 130 P HA 0.003 nan 4.420 nan 0.000 0.268 130 P C 1.096 178.251 177.300 -0.241 0.000 1.329 130 P CA -0.158 62.718 63.100 -0.373 0.000 0.899 130 P CB 0.001 31.123 31.700 -0.962 0.000 1.378 131 Y N 1.406 121.605 120.300 -0.169 0.000 2.040 131 Y HA -0.283 4.267 4.550 -0.002 0.000 0.275 131 Y C 1.431 177.243 175.900 -0.146 0.000 1.171 131 Y CA 2.024 60.036 58.100 -0.147 0.000 1.123 131 Y CB -0.958 37.303 38.460 -0.332 0.000 0.963 131 Y HN -0.116 nan 8.280 nan 0.000 0.493 132 Y N 0.283 120.646 120.300 0.105 0.000 2.477 132 Y HA 0.209 4.758 4.550 -0.002 0.000 0.303 132 Y C 1.475 177.378 175.900 0.005 0.000 1.202 132 Y CA -0.248 57.869 58.100 0.029 0.000 1.282 132 Y CB -0.505 38.023 38.460 0.113 0.000 1.071 132 Y HN 0.114 nan 8.280 nan 0.000 0.510 133 G N 0.373 109.233 108.800 0.100 0.000 2.543 133 G HA2 0.277 4.236 3.960 -0.002 0.000 0.267 133 G HA3 0.277 4.236 3.960 -0.002 0.000 0.267 133 G C -0.400 174.580 174.900 0.132 0.000 1.406 133 G CA -0.692 44.460 45.100 0.086 0.000 1.048 133 G HN 0.283 nan 8.290 nan 0.000 0.548 134 N N -1.732 117.051 118.700 0.138 0.000 2.815 134 N HA 0.235 4.974 4.740 -0.002 0.000 0.315 134 N C 0.327 175.997 175.510 0.266 0.000 1.320 134 N CA -0.709 52.436 53.050 0.158 0.000 0.846 134 N CB 0.604 39.142 38.487 0.084 0.000 1.344 134 N HN 0.286 nan 8.380 nan 0.000 0.593 135 D N -0.495 120.005 120.400 0.167 0.000 2.228 135 D HA -0.157 4.482 4.640 -0.002 0.000 0.203 135 D C 1.465 177.878 176.300 0.189 0.000 0.988 135 D CA 1.667 55.765 54.000 0.165 0.000 0.864 135 D CB -0.249 40.574 40.800 0.039 0.000 0.928 135 D HN 0.677 nan 8.370 nan 0.000 0.469 136 A N 1.209 124.108 122.820 0.131 0.000 1.969 136 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 136 A C 1.832 179.473 177.584 0.094 0.000 1.169 136 A CA 1.195 53.292 52.037 0.100 0.000 0.635 136 A CB -0.082 18.957 19.000 0.066 0.000 0.810 136 A HN 0.063 nan 8.150 nan 0.000 0.445 137 D N -0.950 119.499 120.400 0.083 0.000 2.183 137 D HA -0.072 4.567 4.640 -0.002 0.000 0.203 137 D C 1.453 177.710 176.300 -0.072 0.000 0.969 137 D CA 0.902 54.891 54.000 -0.019 0.000 0.842 137 D CB -0.267 40.481 40.800 -0.086 0.000 0.957 137 D HN 0.489 nan 8.370 nan 0.000 0.484 138 F N 1.409 121.377 119.950 0.029 0.000 2.186 138 F HA -0.127 4.399 4.527 -0.002 0.000 0.299 138 F C 2.513 178.355 175.800 0.072 0.000 1.090 138 F CA 0.879 58.901 58.000 0.037 0.000 1.307 138 F CB -0.175 38.834 39.000 0.016 0.000 1.019 138 F HN -0.129 nan 8.300 nan 0.000 0.489 139 E N 0.456 120.796 120.200 0.234 0.000 2.047 139 E HA -0.179 4.170 4.350 -0.002 0.000 0.191 139 E C 2.201 178.911 176.600 0.184 0.000 0.987 139 E CA 2.206 58.734 56.400 0.213 0.000 0.799 139 E CB -0.655 29.146 29.700 0.170 0.000 0.752 139 E HN 0.363 nan 8.360 nan 0.000 0.449 140 T N -2.109 112.506 114.554 0.103 0.000 2.915 140 T HA -0.065 4.284 4.350 -0.002 0.000 0.269 140 T C 1.976 176.692 174.700 0.027 0.000 1.071 140 T CA 1.153 63.287 62.100 0.056 0.000 1.132 140 T CB -0.551 68.331 68.868 0.024 0.000 0.878 140 T HN 0.011 nan 8.240 nan 0.000 0.479 141 V N 0.641 120.565 119.914 0.016 0.000 2.427 141 V HA -0.070 4.049 4.120 -0.002 0.000 0.248 141 V C 2.234 178.339 176.094 0.019 0.000 1.051 141 V CA 1.596 63.888 62.300 -0.013 0.000 1.048 141 V CB -0.975 30.813 31.823 -0.059 0.000 0.666 141 V HN 0.594 nan 8.190 nan 0.000 0.456 142 Y N 1.136 121.409 120.300 -0.046 0.000 2.097 142 Y HA -0.270 4.279 4.550 -0.002 0.000 0.282 142 Y C 2.703 178.532 175.900 -0.118 0.000 1.152 142 Y CA 1.906 59.952 58.100 -0.089 0.000 1.136 142 Y CB -0.344 38.050 38.460 -0.109 0.000 0.975 142 Y HN 0.171 nan 8.280 nan 0.000 0.498 143 Q N 0.731 120.460 119.800 -0.119 0.000 2.077 143 Q HA -0.276 4.062 4.340 -0.002 0.000 0.206 143 Q C 2.243 178.120 176.000 -0.204 0.000 0.989 143 Q CA 2.352 58.038 55.803 -0.195 0.000 0.853 143 Q CB -0.688 28.039 28.738 -0.018 0.000 0.907 143 Q HN 0.704 nan 8.270 nan 0.000 0.418 144 Q N -0.686 119.041 119.800 -0.121 0.000 2.084 144 Q HA -0.145 4.193 4.340 -0.002 0.000 0.202 144 Q C 2.437 178.360 176.000 -0.128 0.000 0.978 144 Q CA 1.505 57.252 55.803 -0.093 0.000 0.844 144 Q CB -0.228 28.476 28.738 -0.056 0.000 0.898 144 Q HN 0.404 nan 8.270 nan 0.000 0.426 145 C N -0.164 119.027 119.300 -0.181 0.000 2.413 145 C HA -0.123 4.335 4.460 -0.002 0.000 0.276 145 C C 2.718 177.565 174.990 -0.237 0.000 1.236 145 C CA 0.548 59.443 59.018 -0.205 0.000 1.735 145 C CB -0.897 26.708 27.740 -0.225 0.000 2.031 145 C HN 0.350 nan 8.230 nan 0.000 0.474 146 V N 0.627 120.315 119.914 -0.376 0.000 2.295 146 V HA -0.231 3.888 4.120 -0.002 0.000 0.246 146 V C 2.601 178.594 176.094 -0.168 0.000 1.049 146 V CA 1.922 64.022 62.300 -0.333 0.000 1.024 146 V CB -0.684 30.842 31.823 -0.495 0.000 0.648 146 V HN 0.489 nan 8.190 nan 0.000 0.447 147 R N -0.580 119.836 120.500 -0.139 0.000 2.097 147 R HA -0.216 4.123 4.340 -0.002 0.000 0.236 147 R C 2.387 178.686 176.300 -0.001 0.000 1.135 147 R CA 2.182 58.248 56.100 -0.057 0.000 0.934 147 R CB -0.906 29.370 30.300 -0.040 0.000 0.846 147 R HN 0.514 nan 8.270 nan 0.000 0.431 148 C N -0.318 118.985 119.300 0.006 0.000 2.413 148 C HA -0.136 4.323 4.460 -0.002 0.000 0.276 148 C C 2.914 177.950 174.990 0.078 0.000 1.248 148 C CA 0.180 59.243 59.018 0.076 0.000 1.742 148 C CB -0.940 26.843 27.740 0.072 0.000 2.017 148 C HN 0.640 nan 8.230 nan 0.000 0.481 149 C N 0.444 119.772 119.300 0.046 0.000 2.450 149 C HA -0.036 4.423 4.460 -0.002 0.000 0.279 149 C C 2.843 177.939 174.990 0.177 0.000 1.335 149 C CA 0.549 59.672 59.018 0.174 0.000 1.749 149 C CB -1.281 26.590 27.740 0.218 0.000 1.963 149 C HN 0.591 nan 8.230 nan 0.000 0.501 150 R N 1.401 121.930 120.500 0.049 0.000 2.090 150 R HA -0.034 4.305 4.340 -0.002 0.000 0.228 150 R C 2.428 178.751 176.300 0.039 0.000 1.110 150 R CA 1.479 57.584 56.100 0.010 0.000 0.973 150 R CB -0.502 29.783 30.300 -0.025 0.000 0.869 150 R HN 0.515 nan 8.270 nan 0.000 0.440 151 A N 1.310 124.177 122.820 0.079 0.000 1.902 151 A HA -0.197 4.121 4.320 -0.002 0.000 0.217 151 A C 1.968 179.630 177.584 0.130 0.000 1.181 151 A CA 1.167 53.280 52.037 0.126 0.000 0.623 151 A CB -0.625 18.490 19.000 0.191 0.000 0.818 151 A HN 0.371 nan 8.150 nan 0.000 0.443 152 F N 0.391 120.241 119.950 -0.166 0.000 2.102 152 F HA -0.153 4.373 4.527 -0.002 0.000 0.298 152 F C 1.806 177.482 175.800 -0.206 0.000 1.105 152 F CA 1.794 59.489 58.000 -0.509 0.000 1.239 152 F CB -0.485 38.031 39.000 -0.807 0.000 0.991 152 F HN 0.191 nan 8.300 nan 0.000 0.474 153 L N 1.086 122.165 121.223 -0.240 0.000 2.042 153 L HA -0.177 4.162 4.340 -0.002 0.000 0.210 153 L C 2.209 178.974 176.870 -0.176 0.000 1.076 153 L CA 1.898 56.575 54.840 -0.271 0.000 0.749 153 L CB -1.045 40.943 42.059 -0.118 0.000 0.893 153 L HN 0.164 nan 8.230 nan 0.000 0.432 154 E N 0.293 120.438 120.200 -0.092 0.000 2.268 154 E HA -0.241 4.107 4.350 -0.002 0.000 0.195 154 E C 1.960 178.539 176.600 -0.036 0.000 0.995 154 E CA 1.381 57.756 56.400 -0.042 0.000 0.836 154 E CB -0.244 29.451 29.700 -0.008 0.000 0.763 154 E HN 0.751 nan 8.360 nan 0.000 0.491 155 K N 0.624 120.983 120.400 -0.070 0.000 2.284 155 K HA 0.017 4.335 4.320 -0.002 0.000 0.198 155 K C 1.819 178.376 176.600 -0.071 0.000 1.048 155 K CA 0.874 57.143 56.287 -0.030 0.000 0.987 155 K CB 0.224 32.764 32.500 0.068 0.000 0.800 155 K HN 0.075 nan 8.250 nan 0.000 0.486 156 V N -1.521 118.263 119.914 -0.216 0.000 3.643 156 V HA 0.257 4.376 4.120 -0.002 0.000 0.280 156 V C 1.130 177.237 176.094 0.023 0.000 1.351 156 V CA -0.493 61.727 62.300 -0.134 0.000 1.073 156 V CB -0.591 31.035 31.823 -0.329 0.000 0.863 156 V HN 0.217 nan 8.190 nan 0.000 0.436 157 R N 0.000 120.512 120.500 0.021 0.000 2.786 157 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 157 R CA 0.000 56.167 56.100 0.112 0.000 0.921 157 R CB 0.000 30.328 30.300 0.048 0.000 0.687 157 R HN 0.000 nan 8.270 nan 0.000 0.535