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 1cbm_1_C 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 0.000 176.121 176.094 0.044 0.000 1.182 1 V CA 0.000 62.311 62.300 0.019 0.000 1.235 1 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 2 H N 5.001 124.053 119.070 -0.029 0.000 2.638 2 H HA 0.786 5.347 4.556 0.008 0.000 0.317 2 H C -1.349 173.955 175.328 -0.039 0.000 1.006 2 H CA -0.394 55.635 56.048 -0.031 0.000 1.222 2 H CB 1.151 30.899 29.762 -0.023 0.000 1.419 2 H HN 0.603 nan 8.280 nan 0.000 0.489 3 L N 4.924 125.794 121.223 -0.588 0.000 2.329 3 L HA 0.369 4.715 4.340 0.010 0.000 0.279 3 L C 0.583 177.084 176.870 -0.615 0.000 1.014 3 L CA -1.000 53.556 54.840 -0.472 0.000 0.814 3 L CB 2.035 43.931 42.059 -0.272 0.000 1.257 3 L HN 0.761 nan 8.230 nan 0.000 0.424 4 T N -1.027 113.293 114.554 -0.389 0.000 2.788 4 T HA 0.218 4.574 4.350 0.010 0.000 0.287 4 T C -1.924 172.683 174.700 -0.155 0.000 1.007 4 T CA -1.423 60.545 62.100 -0.219 0.000 1.005 4 T CB 1.006 69.826 68.868 -0.081 0.000 1.012 4 T HN 0.344 nan 8.240 nan 0.000 0.530 5 P HA -0.042 nan 4.420 nan 0.000 0.218 5 P C 1.124 178.384 177.300 -0.066 0.000 1.148 5 P CA 0.943 64.000 63.100 -0.071 0.000 0.822 5 P CB 0.018 31.693 31.700 -0.042 0.000 0.784 6 E N -0.230 119.935 120.200 -0.059 0.000 2.107 6 E HA -0.140 4.215 4.350 0.010 0.000 0.191 6 E C 1.911 178.473 176.600 -0.065 0.000 0.982 6 E CA 1.052 57.423 56.400 -0.050 0.000 0.809 6 E CB -0.795 28.882 29.700 -0.038 0.000 0.756 6 E HN 0.409 nan 8.360 nan 0.000 0.459 7 E N 0.641 120.788 120.200 -0.089 0.000 2.028 7 E HA -0.180 4.175 4.350 0.010 0.000 0.191 7 E C 2.005 178.529 176.600 -0.126 0.000 0.988 7 E CA 1.115 57.448 56.400 -0.112 0.000 0.799 7 E CB -0.067 29.547 29.700 -0.143 0.000 0.755 7 E HN 0.068 nan 8.360 nan 0.000 0.447 8 K N 0.923 121.242 120.400 -0.134 0.000 2.074 8 K HA -0.195 4.131 4.320 0.010 0.000 0.209 8 K C 2.300 178.847 176.600 -0.088 0.000 1.048 8 K CA 1.901 58.111 56.287 -0.128 0.000 0.926 8 K CB -0.098 32.328 32.500 -0.123 0.000 0.713 8 K HN 0.109 nan 8.250 nan 0.000 0.444 9 S N 0.104 115.766 115.700 -0.063 0.000 2.356 9 S HA -0.129 4.347 4.470 0.010 0.000 0.223 9 S C 2.226 176.814 174.600 -0.020 0.000 1.032 9 S CA 0.983 59.162 58.200 -0.035 0.000 1.005 9 S CB -0.542 62.641 63.200 -0.028 0.000 0.867 9 S HN 0.395 nan 8.310 nan 0.000 0.449 10 A N 1.424 124.227 122.820 -0.029 0.000 1.898 10 A HA 0.130 4.456 4.320 0.010 0.000 0.216 10 A C 2.440 180.039 177.584 0.025 0.000 1.181 10 A CA 1.429 53.461 52.037 -0.008 0.000 0.620 10 A CB -1.116 17.870 19.000 -0.022 0.000 0.819 10 A HN 0.429 nan 8.150 nan 0.000 0.442 11 V N 0.719 120.618 119.914 -0.025 0.000 2.287 11 V HA -0.264 3.862 4.120 0.010 0.000 0.248 11 V C 3.087 179.242 176.094 0.101 0.000 1.053 11 V CA 2.610 64.879 62.300 -0.050 0.000 1.027 11 V CB -1.300 30.301 31.823 -0.370 0.000 0.646 11 V HN 0.857 nan 8.190 nan 0.000 0.447 12 T N -1.375 113.201 114.554 0.037 0.000 2.821 12 T HA -0.077 4.279 4.350 0.010 0.000 0.267 12 T C 1.899 176.689 174.700 0.149 0.000 1.046 12 T CA 1.385 63.546 62.100 0.102 0.000 1.139 12 T CB -0.405 68.479 68.868 0.028 0.000 0.871 12 T HN 0.446 nan 8.240 nan 0.000 0.454 13 A N 1.336 124.211 122.820 0.092 0.000 1.898 13 A HA 0.193 4.518 4.320 0.010 0.000 0.216 13 A C 2.358 179.985 177.584 0.072 0.000 1.181 13 A CA 1.397 53.477 52.037 0.071 0.000 0.620 13 A CB -0.931 18.089 19.000 0.034 0.000 0.819 13 A HN 0.522 nan 8.150 nan 0.000 0.442 14 L N -1.483 119.783 121.223 0.073 0.000 2.056 14 L HA -0.128 4.218 4.340 0.010 0.000 0.207 14 L C 2.413 179.311 176.870 0.046 0.000 1.078 14 L CA 1.468 56.261 54.840 -0.078 0.000 0.749 14 L CB -0.284 41.703 42.059 -0.120 0.000 0.901 14 L HN 0.720 nan 8.230 nan 0.000 0.433 15 W N 0.425 121.774 121.300 0.081 0.000 2.350 15 W HA -0.167 4.498 4.660 0.009 0.000 0.289 15 W C 1.837 178.427 176.519 0.119 0.000 1.215 15 W CA 1.248 58.679 57.345 0.144 0.000 1.236 15 W CB -0.215 29.359 29.460 0.190 0.000 1.130 15 W HN 0.374 nan 8.180 nan 0.000 0.541 16 G N 0.378 109.284 108.800 0.177 0.000 2.559 16 G HA2 -0.226 3.740 3.960 0.010 0.000 0.216 16 G HA3 -0.226 3.740 3.960 0.010 0.000 0.216 16 G C 1.377 176.300 174.900 0.039 0.000 1.126 16 G CA 0.429 45.579 45.100 0.083 0.000 0.778 16 G HN 0.259 nan 8.290 nan 0.000 0.543 17 K N -0.174 120.271 120.400 0.074 0.000 2.374 17 K HA 0.231 4.557 4.320 0.010 0.000 0.196 17 K C 0.206 176.938 176.600 0.220 0.000 1.023 17 K CA -0.307 56.083 56.287 0.170 0.000 1.103 17 K CB 1.042 33.724 32.500 0.303 0.000 0.848 17 K HN 0.098 nan 8.250 nan 0.000 0.528 18 V N 2.953 122.900 119.914 0.056 0.000 2.637 18 V HA -0.020 4.106 4.120 0.010 0.000 0.296 18 V C 0.160 176.153 176.094 -0.168 0.000 1.046 18 V CA -0.571 61.681 62.300 -0.081 0.000 1.066 18 V CB 0.753 32.252 31.823 -0.539 0.000 0.968 18 V HN 0.250 nan 8.190 nan 0.000 0.483 19 N N 4.328 122.918 118.700 -0.184 0.000 2.439 19 N HA 0.108 4.854 4.740 0.010 0.000 0.243 19 N C 0.821 176.221 175.510 -0.183 0.000 1.088 19 N CA -0.118 52.831 53.050 -0.168 0.000 0.940 19 N CB 1.462 39.837 38.487 -0.188 0.000 1.180 19 N HN 0.468 nan 8.380 nan 0.000 0.505 20 V N 0.960 120.784 119.914 -0.150 0.000 2.343 20 V HA -0.161 3.965 4.120 0.010 0.000 0.247 20 V C 1.364 177.412 176.094 -0.075 0.000 1.051 20 V CA 1.582 63.815 62.300 -0.112 0.000 1.036 20 V CB -0.480 31.308 31.823 -0.057 0.000 0.654 20 V HN 0.397 nan 8.190 nan 0.000 0.451 21 D N -0.119 120.239 120.400 -0.070 0.000 2.265 21 D HA -0.142 4.504 4.640 0.010 0.000 0.208 21 D C 2.130 178.387 176.300 -0.072 0.000 0.977 21 D CA 1.797 55.763 54.000 -0.056 0.000 0.871 21 D CB 0.097 40.866 40.800 -0.052 0.000 0.925 21 D HN 0.813 nan 8.370 nan 0.000 0.485 22 E N -0.351 119.787 120.200 -0.104 0.000 2.279 22 E HA -0.018 4.338 4.350 0.010 0.000 0.199 22 E C 1.994 178.514 176.600 -0.134 0.000 0.893 22 E CA 0.042 56.369 56.400 -0.122 0.000 0.978 22 E CB 0.340 29.947 29.700 -0.154 0.000 0.964 22 E HN -0.088 nan 8.360 nan 0.000 0.486 23 V N 1.283 121.096 119.914 -0.168 0.000 2.490 23 V HA -0.180 3.945 4.120 0.010 0.000 0.250 23 V C 2.374 178.412 176.094 -0.094 0.000 1.061 23 V CA 2.028 64.232 62.300 -0.160 0.000 1.064 23 V CB -0.722 30.975 31.823 -0.209 0.000 0.670 23 V HN 0.457 nan 8.190 nan 0.000 0.461 24 G N -0.089 108.675 108.800 -0.060 0.000 2.402 24 G HA2 -0.121 3.845 3.960 0.010 0.000 0.216 24 G HA3 -0.121 3.845 3.960 0.010 0.000 0.216 24 G C 1.620 176.514 174.900 -0.011 0.000 1.162 24 G CA 0.843 45.938 45.100 -0.008 0.000 0.777 24 G HN 0.570 nan 8.290 nan 0.000 0.539 25 G N 0.637 109.420 108.800 -0.029 0.000 2.418 25 G HA2 -0.160 3.806 3.960 0.010 0.000 0.217 25 G HA3 -0.160 3.806 3.960 0.010 0.000 0.217 25 G C 1.596 176.467 174.900 -0.048 0.000 1.158 25 G CA 1.331 46.414 45.100 -0.029 0.000 0.771 25 G HN 0.489 nan 8.290 nan 0.000 0.545 26 E N 1.040 121.197 120.200 -0.071 0.000 2.051 26 E HA -0.009 4.347 4.350 0.010 0.000 0.192 26 E C 2.654 179.200 176.600 -0.089 0.000 0.991 26 E CA 1.634 57.978 56.400 -0.094 0.000 0.799 26 E CB -0.554 29.075 29.700 -0.119 0.000 0.748 26 E HN 0.290 nan 8.360 nan 0.000 0.449 27 A N 0.333 123.112 122.820 -0.068 0.000 1.855 27 A HA -0.091 4.235 4.320 0.010 0.000 0.215 27 A C 2.221 179.793 177.584 -0.020 0.000 1.191 27 A CA 1.447 53.457 52.037 -0.045 0.000 0.613 27 A CB -0.900 18.082 19.000 -0.031 0.000 0.829 27 A HN 0.382 nan 8.150 nan 0.000 0.442 28 L N 0.205 121.424 121.223 -0.007 0.000 2.046 28 L HA -0.033 4.313 4.340 0.010 0.000 0.208 28 L C 2.376 179.207 176.870 -0.065 0.000 1.077 28 L CA 2.338 57.169 54.840 -0.017 0.000 0.747 28 L CB -1.001 41.065 42.059 0.012 0.000 0.896 28 L HN 0.312 nan 8.230 nan 0.000 0.432 29 G N -1.039 107.723 108.800 -0.063 0.000 2.402 29 G HA2 -0.235 3.731 3.960 0.010 0.000 0.216 29 G HA3 -0.235 3.731 3.960 0.010 0.000 0.216 29 G C 1.758 176.608 174.900 -0.082 0.000 1.162 29 G CA 0.635 45.690 45.100 -0.075 0.000 0.777 29 G HN 0.372 nan 8.290 nan 0.000 0.539 30 R N -0.560 119.889 120.500 -0.084 0.000 2.120 30 R HA 0.024 4.370 4.340 0.010 0.000 0.234 30 R C 2.471 178.721 176.300 -0.083 0.000 1.123 30 R CA 0.912 56.951 56.100 -0.101 0.000 0.975 30 R CB -0.440 29.792 30.300 -0.114 0.000 0.866 30 R HN 0.380 nan 8.270 nan 0.000 0.446 31 L N 1.168 122.380 121.223 -0.019 0.000 2.012 31 L HA -0.193 4.152 4.340 0.010 0.000 0.210 31 L C 1.929 178.785 176.870 -0.025 0.000 1.073 31 L CA 1.756 56.633 54.840 0.062 0.000 0.748 31 L CB -0.310 41.794 42.059 0.076 0.000 0.891 31 L HN 0.138 nan 8.230 nan 0.000 0.431 32 L N -1.741 119.440 121.223 -0.070 0.000 2.131 32 L HA -0.176 4.170 4.340 0.010 0.000 0.210 32 L C 2.325 179.122 176.870 -0.120 0.000 1.092 32 L CA 0.828 55.615 54.840 -0.089 0.000 0.759 32 L CB -0.554 41.447 42.059 -0.095 0.000 0.903 32 L HN 0.176 nan 8.230 nan 0.000 0.435 33 V N -1.069 118.765 119.914 -0.134 0.000 2.379 33 V HA -0.149 3.977 4.120 0.010 0.000 0.243 33 V C 2.289 178.246 176.094 -0.230 0.000 1.035 33 V CA 1.096 63.307 62.300 -0.147 0.000 1.035 33 V CB 0.198 31.947 31.823 -0.124 0.000 0.673 33 V HN 0.151 nan 8.190 nan 0.000 0.457 34 V N -1.511 118.203 119.914 -0.334 0.000 2.548 34 V HA -0.097 4.029 4.120 0.010 0.000 0.249 34 V C 0.680 176.255 176.094 -0.867 0.000 1.055 34 V CA 1.257 63.198 62.300 -0.600 0.000 1.065 34 V CB -0.558 30.820 31.823 -0.741 0.000 0.681 34 V HN 0.592 nan 8.190 nan 0.000 0.462 35 Y N 0.498 120.552 120.300 -0.410 0.000 2.748 35 Y HA 0.382 4.950 4.550 0.029 0.000 0.359 35 Y C -1.652 173.622 175.900 -1.043 0.000 1.030 35 Y CA -3.019 54.488 58.100 -0.989 0.000 1.169 35 Y CB 0.638 38.549 38.460 -0.915 0.000 1.127 35 Y HN 0.111 nan 8.280 nan 0.000 0.644 36 P HA -0.169 nan 4.420 nan 0.000 0.222 36 P C 1.117 178.372 177.300 -0.076 0.000 1.147 36 P CA 1.375 64.349 63.100 -0.210 0.000 0.790 36 P CB -0.010 31.653 31.700 -0.062 0.000 0.780 37 W N 1.333 122.710 121.300 0.129 0.000 2.468 37 W HA -0.078 4.585 4.660 0.004 0.000 0.262 37 W C 1.606 178.221 176.519 0.160 0.000 1.241 37 W CA 1.611 59.017 57.345 0.103 0.000 1.232 37 W CB -2.476 27.036 29.460 0.087 0.000 1.124 37 W HN -0.052 nan 8.180 nan 0.000 0.597 38 T N -1.714 112.802 114.554 -0.065 0.000 3.007 38 T HA -0.169 4.186 4.350 0.010 0.000 0.270 38 T C 1.536 176.479 174.700 0.404 0.000 1.107 38 T CA 1.496 63.764 62.100 0.280 0.000 1.118 38 T CB -0.532 68.416 68.868 0.134 0.000 0.889 38 T HN 0.461 nan 8.240 nan 0.000 0.506 39 Q N 1.084 121.011 119.800 0.213 0.000 2.170 39 Q HA -0.124 4.222 4.340 0.010 0.000 0.203 39 Q C 2.658 178.762 176.000 0.174 0.000 0.976 39 Q CA 1.404 57.336 55.803 0.214 0.000 0.858 39 Q CB -0.307 28.490 28.738 0.098 0.000 0.907 39 Q HN 0.714 nan 8.270 nan 0.000 0.433 40 R N 0.168 120.707 120.500 0.065 0.000 2.159 40 R HA -0.160 4.186 4.340 0.010 0.000 0.237 40 R C 1.373 177.526 176.300 -0.245 0.000 1.131 40 R CA 1.538 57.565 56.100 -0.122 0.000 0.982 40 R CB -0.534 29.642 30.300 -0.207 0.000 0.868 40 R HN 0.221 nan 8.270 nan 0.000 0.453 41 F N 0.533 120.399 119.950 -0.140 0.000 2.456 41 F HA 0.105 4.635 4.527 0.005 0.000 0.298 41 F C 0.644 176.014 175.800 -0.717 0.000 1.104 41 F CA 0.473 58.209 58.000 -0.440 0.000 1.435 41 F CB -0.010 38.593 39.000 -0.660 0.000 1.078 41 F HN -0.141 nan 8.300 nan 0.000 0.546 42 F N 0.516 120.383 119.950 -0.137 0.000 2.560 42 F HA 0.201 4.732 4.527 0.006 0.000 0.338 42 F C 1.445 177.066 175.800 -0.297 0.000 1.201 42 F CA -0.591 57.100 58.000 -0.515 0.000 1.291 42 F CB -0.463 38.016 39.000 -0.868 0.000 1.627 42 F HN -0.035 nan 8.300 nan 0.000 0.588 43 E N 0.723 120.851 120.200 -0.121 0.000 2.118 43 E HA -0.185 4.171 4.350 0.010 0.000 0.195 43 E C 1.761 178.401 176.600 0.067 0.000 0.992 43 E CA 1.669 58.053 56.400 -0.026 0.000 0.804 43 E CB 0.247 29.912 29.700 -0.058 0.000 0.741 43 E HN 0.497 nan 8.360 nan 0.000 0.458 44 S N -0.873 114.917 115.700 0.150 0.000 2.557 44 S HA 0.089 4.565 4.470 0.010 0.000 0.223 44 S C 0.976 175.822 174.600 0.411 0.000 0.969 44 S CA -0.460 57.885 58.200 0.241 0.000 0.927 44 S CB 0.049 63.392 63.200 0.238 0.000 0.806 44 S HN 0.093 nan 8.310 nan 0.000 0.489 45 F N 2.926 122.927 119.950 0.084 0.000 2.710 45 F HA 0.396 4.930 4.527 0.012 0.000 0.298 45 F C 1.938 177.764 175.800 0.044 0.000 1.137 45 F CA -0.197 57.843 58.000 0.068 0.000 1.444 45 F CB -0.909 38.142 39.000 0.086 0.000 1.111 45 F HN 0.487 nan 8.300 nan 0.000 0.580 46 G N 0.037 108.970 108.800 0.221 0.000 2.481 46 G HA2 -0.256 3.710 3.960 0.010 0.000 0.230 46 G HA3 -0.256 3.710 3.960 0.010 0.000 0.230 46 G C -0.791 174.172 174.900 0.106 0.000 1.210 46 G CA -0.304 44.870 45.100 0.123 0.000 0.936 46 G HN 0.211 nan 8.290 nan 0.000 0.583 47 D N 1.020 121.463 120.400 0.072 0.000 2.371 47 D HA 0.485 5.131 4.640 0.010 0.000 0.256 47 D C 1.074 177.409 176.300 0.058 0.000 1.193 47 D CA 0.151 54.183 54.000 0.053 0.000 0.881 47 D CB 0.275 41.095 40.800 0.033 0.000 1.143 47 D HN 0.497 nan 8.370 nan 0.000 0.473 48 L N 3.162 124.417 121.223 0.053 0.000 3.366 48 L HA 0.101 4.447 4.340 0.010 0.000 0.304 48 L C 1.615 178.499 176.870 0.023 0.000 1.292 48 L CA -0.186 54.680 54.840 0.044 0.000 1.012 48 L CB 0.265 42.362 42.059 0.063 0.000 1.414 48 L HN 0.392 nan 8.230 nan 0.000 0.603 49 S N -1.384 114.327 115.700 0.019 0.000 2.461 49 S HA 0.001 4.477 4.470 0.010 0.000 0.228 49 S C 0.985 175.586 174.600 0.001 0.000 1.005 49 S CA 0.755 58.962 58.200 0.012 0.000 0.942 49 S CB -0.155 63.053 63.200 0.013 0.000 0.776 49 S HN 0.478 nan 8.310 nan 0.000 0.514 50 T N -2.965 111.587 114.554 -0.003 0.000 2.896 50 T HA 0.604 4.960 4.350 0.010 0.000 0.297 50 T C -2.746 171.942 174.700 -0.020 0.000 1.108 50 T CA -1.774 60.319 62.100 -0.012 0.000 1.004 50 T CB 1.570 70.432 68.868 -0.010 0.000 1.159 50 T HN -0.206 nan 8.240 nan 0.000 0.499 51 P HA -0.058 nan 4.420 nan 0.000 0.216 51 P C 0.906 178.186 177.300 -0.033 0.000 1.153 51 P CA 1.180 64.256 63.100 -0.039 0.000 0.858 51 P CB 0.016 31.689 31.700 -0.046 0.000 0.789 52 D N -0.817 119.567 120.400 -0.026 0.000 2.224 52 D HA -0.046 4.600 4.640 0.010 0.000 0.205 52 D C 1.968 178.256 176.300 -0.019 0.000 0.965 52 D CA 1.180 55.165 54.000 -0.024 0.000 0.852 52 D CB -0.641 40.146 40.800 -0.021 0.000 0.947 52 D HN 0.093 nan 8.370 nan 0.000 0.494 53 A N 0.844 123.657 122.820 -0.013 0.000 1.902 53 A HA -0.129 4.197 4.320 0.010 0.000 0.217 53 A C 2.505 180.087 177.584 -0.002 0.000 1.181 53 A CA 1.160 53.194 52.037 -0.004 0.000 0.623 53 A CB -0.625 18.378 19.000 0.004 0.000 0.818 53 A HN 0.142 nan 8.150 nan 0.000 0.443 54 V N 0.060 119.969 119.914 -0.009 0.000 2.255 54 V HA -0.246 3.880 4.120 0.010 0.000 0.243 54 V C 2.691 178.771 176.094 -0.024 0.000 1.038 54 V CA 1.914 64.207 62.300 -0.012 0.000 1.008 54 V CB -0.712 31.094 31.823 -0.028 0.000 0.645 54 V HN 0.498 nan 8.190 nan 0.000 0.449 55 M N 0.789 120.368 119.600 -0.035 0.000 2.117 55 M HA -0.057 4.429 4.480 0.010 0.000 0.262 55 M C 2.090 178.366 176.300 -0.039 0.000 1.065 55 M CA 2.130 57.404 55.300 -0.043 0.000 1.114 55 M CB -1.569 31.000 32.600 -0.051 0.000 1.361 55 M HN 0.465 nan 8.290 nan 0.000 0.408 56 G N 0.263 109.043 108.800 -0.033 0.000 3.141 56 G HA2 -0.069 3.897 3.960 0.010 0.000 0.218 56 G HA3 -0.069 3.897 3.960 0.010 0.000 0.218 56 G C 0.511 175.390 174.900 -0.036 0.000 1.170 56 G CA -0.291 44.788 45.100 -0.034 0.000 0.769 56 G HN 0.389 nan 8.290 nan 0.000 0.546 57 N N 1.384 120.064 118.700 -0.033 0.000 2.434 57 N HA 0.070 4.816 4.740 0.010 0.000 0.268 57 N C -1.420 174.045 175.510 -0.075 0.000 1.256 57 N CA -1.364 51.662 53.050 -0.041 0.000 0.914 57 N CB 1.785 40.264 38.487 -0.013 0.000 1.088 57 N HN -0.082 nan 8.380 nan 0.000 0.478 58 P HA -0.129 nan 4.420 nan 0.000 0.216 58 P C 0.816 178.022 177.300 -0.157 0.000 1.150 58 P CA 1.544 64.587 63.100 -0.097 0.000 0.837 58 P CB 0.328 31.981 31.700 -0.079 0.000 0.786 59 K N -0.843 119.397 120.400 -0.266 0.000 2.155 59 K HA -0.018 4.308 4.320 0.010 0.000 0.203 59 K C 1.913 178.197 176.600 -0.527 0.000 1.052 59 K CA 0.864 56.833 56.287 -0.531 0.000 0.948 59 K CB -0.599 31.335 32.500 -0.944 0.000 0.728 59 K HN 0.032 nan 8.250 nan 0.000 0.448 60 V N 2.139 121.883 119.914 -0.282 0.000 2.358 60 V HA -0.251 3.874 4.120 0.010 0.000 0.246 60 V C 2.002 178.094 176.094 -0.003 0.000 1.047 60 V CA 1.726 64.011 62.300 -0.026 0.000 1.035 60 V CB -0.338 31.494 31.823 0.015 0.000 0.658 60 V HN 0.301 nan 8.190 nan 0.000 0.452 61 K N 0.442 120.813 120.400 -0.048 0.000 2.057 61 K HA -0.093 4.233 4.320 0.010 0.000 0.206 61 K C 2.294 178.885 176.600 -0.015 0.000 1.050 61 K CA 1.478 57.746 56.287 -0.032 0.000 0.935 61 K CB -0.405 32.067 32.500 -0.045 0.000 0.715 61 K HN 0.464 nan 8.250 nan 0.000 0.439 62 A N 0.974 123.777 122.820 -0.029 0.000 1.898 62 A HA -0.194 4.132 4.320 0.010 0.000 0.216 62 A C 1.945 179.561 177.584 0.052 0.000 1.181 62 A CA 1.583 53.619 52.037 -0.002 0.000 0.620 62 A CB -0.673 18.312 19.000 -0.025 0.000 0.819 62 A HN 0.323 nan 8.150 nan 0.000 0.442 63 H N -0.416 118.658 119.070 0.008 0.000 2.357 63 H HA 0.007 4.568 4.556 0.008 0.000 0.301 63 H C 2.203 177.612 175.328 0.135 0.000 1.082 63 H CA 1.667 57.795 56.048 0.133 0.000 1.342 63 H CB -0.416 29.540 29.762 0.323 0.000 1.389 63 H HN 0.376 nan 8.280 nan 0.000 0.511 64 G N 0.415 109.275 108.800 0.099 0.000 2.442 64 G HA2 -0.353 3.613 3.960 0.010 0.000 0.219 64 G HA3 -0.353 3.613 3.960 0.010 0.000 0.219 64 G C 1.651 176.565 174.900 0.023 0.000 1.141 64 G CA 1.030 46.162 45.100 0.053 0.000 0.763 64 G HN 0.536 nan 8.290 nan 0.000 0.554 65 K N 0.522 120.928 120.400 0.010 0.000 2.217 65 K HA 0.044 4.369 4.320 0.010 0.000 0.202 65 K C 2.235 178.850 176.600 0.025 0.000 1.051 65 K CA 1.160 57.457 56.287 0.018 0.000 0.952 65 K CB -0.128 32.376 32.500 0.006 0.000 0.736 65 K HN 0.199 nan 8.250 nan 0.000 0.453 66 K N 0.458 120.838 120.400 -0.032 0.000 2.155 66 K HA -0.022 4.304 4.320 0.010 0.000 0.203 66 K C 1.891 178.502 176.600 0.019 0.000 1.052 66 K CA 1.066 57.334 56.287 -0.032 0.000 0.948 66 K CB 0.069 32.497 32.500 -0.120 0.000 0.728 66 K HN -0.058 nan 8.250 nan 0.000 0.448 67 V N 1.479 121.396 119.914 0.004 0.000 2.343 67 V HA -0.233 3.893 4.120 0.010 0.000 0.247 67 V C 2.146 178.394 176.094 0.256 0.000 1.051 67 V CA 1.478 63.859 62.300 0.135 0.000 1.036 67 V CB -0.404 31.504 31.823 0.143 0.000 0.654 67 V HN 0.333 nan 8.190 nan 0.000 0.451 68 L N 0.390 121.746 121.223 0.222 0.000 2.046 68 L HA -0.131 4.215 4.340 0.010 0.000 0.208 68 L C 2.587 179.687 176.870 0.383 0.000 1.077 68 L CA 2.177 57.210 54.840 0.321 0.000 0.747 68 L CB -1.345 40.829 42.059 0.191 0.000 0.896 68 L HN 0.502 nan 8.230 nan 0.000 0.432 69 G N -0.665 108.285 108.800 0.249 0.000 2.440 69 G HA2 -0.283 3.683 3.960 0.010 0.000 0.218 69 G HA3 -0.283 3.683 3.960 0.010 0.000 0.218 69 G C 1.721 176.770 174.900 0.247 0.000 1.154 69 G CA 0.882 46.118 45.100 0.228 0.000 0.767 69 G HN 0.514 nan 8.290 nan 0.000 0.552 70 A N 0.081 123.053 122.820 0.254 0.000 1.898 70 A HA 0.126 4.452 4.320 0.010 0.000 0.216 70 A C 2.181 179.969 177.584 0.340 0.000 1.181 70 A CA 1.308 53.516 52.037 0.285 0.000 0.620 70 A CB -0.530 18.658 19.000 0.314 0.000 0.819 70 A HN 0.300 nan 8.150 nan 0.000 0.442 71 F N 1.100 121.206 119.950 0.260 0.000 2.126 71 F HA -0.186 4.343 4.527 0.004 0.000 0.299 71 F C 2.806 178.633 175.800 0.044 0.000 1.096 71 F CA 1.951 60.055 58.000 0.174 0.000 1.255 71 F CB -0.190 38.904 39.000 0.156 0.000 0.997 71 F HN 0.199 nan 8.300 nan 0.000 0.479 72 S N -0.261 115.657 115.700 0.363 0.000 2.359 72 S HA -0.257 4.219 4.470 0.010 0.000 0.224 72 S C 1.603 176.249 174.600 0.076 0.000 1.035 72 S CA 1.666 60.007 58.200 0.235 0.000 1.018 72 S CB -0.543 62.928 63.200 0.451 0.000 0.876 72 S HN 0.385 nan 8.310 nan 0.000 0.448 73 D N 0.936 121.395 120.400 0.099 0.000 2.133 73 D HA -0.060 4.586 4.640 0.010 0.000 0.195 73 D C 2.108 178.405 176.300 -0.006 0.000 0.997 73 D CA 1.337 55.362 54.000 0.041 0.000 0.840 73 D CB -0.715 40.035 40.800 -0.082 0.000 0.947 73 D HN 0.410 nan 8.370 nan 0.000 0.452 74 G N 0.226 108.988 108.800 -0.063 0.000 2.459 74 G HA2 -0.239 3.727 3.960 0.010 0.000 0.217 74 G HA3 -0.239 3.727 3.960 0.010 0.000 0.217 74 G C 1.677 176.518 174.900 -0.098 0.000 1.183 74 G CA 0.486 45.559 45.100 -0.046 0.000 0.776 74 G HN 0.282 nan 8.290 nan 0.000 0.552 75 L N 0.686 121.811 121.223 -0.165 0.000 2.131 75 L HA -0.058 4.288 4.340 0.010 0.000 0.210 75 L C 3.224 179.968 176.870 -0.211 0.000 1.092 75 L CA 0.936 55.641 54.840 -0.224 0.000 0.759 75 L CB -0.219 41.614 42.059 -0.377 0.000 0.903 75 L HN 0.328 nan 8.230 nan 0.000 0.435 76 A N -1.582 121.095 122.820 -0.238 0.000 2.206 76 A HA -0.083 4.243 4.320 0.010 0.000 0.211 76 A C 0.438 177.628 177.584 -0.658 0.000 1.158 76 A CA 0.690 52.480 52.037 -0.412 0.000 0.761 76 A CB -0.572 18.141 19.000 -0.478 0.000 0.801 76 A HN 0.562 nan 8.150 nan 0.000 0.473 77 H N -1.305 117.688 119.070 -0.128 0.000 2.716 77 H HA 0.357 4.918 4.556 0.009 0.000 0.230 77 H C 0.709 175.966 175.328 -0.118 0.000 1.401 77 H CA -0.405 55.566 56.048 -0.129 0.000 1.168 77 H CB 0.192 29.848 29.762 -0.178 0.000 1.935 77 H HN 0.201 nan 8.280 nan 0.000 0.538 78 L N 0.171 121.365 121.223 -0.048 0.000 2.191 78 L HA -0.160 4.186 4.340 0.010 0.000 0.212 78 L C 1.365 178.221 176.870 -0.024 0.000 1.103 78 L CA 1.715 56.527 54.840 -0.046 0.000 0.769 78 L CB -0.137 41.874 42.059 -0.081 0.000 0.908 78 L HN 0.568 nan 8.230 nan 0.000 0.438 79 D N -2.233 118.157 120.400 -0.016 0.000 2.347 79 D HA -0.134 4.512 4.640 0.010 0.000 0.215 79 D C 0.943 177.234 176.300 -0.015 0.000 0.976 79 D CA 0.342 54.336 54.000 -0.011 0.000 0.884 79 D CB -0.125 40.669 40.800 -0.009 0.000 0.915 79 D HN 0.114 nan 8.370 nan 0.000 0.526 80 N N -0.088 118.603 118.700 -0.015 0.000 2.664 80 N HA 0.169 4.915 4.740 0.010 0.000 0.287 80 N C 0.229 175.688 175.510 -0.084 0.000 1.869 80 N CA -0.201 52.816 53.050 -0.055 0.000 0.832 80 N CB 0.141 38.588 38.487 -0.067 0.000 1.293 80 N HN 0.056 nan 8.380 nan 0.000 0.498 81 L N -0.016 121.181 121.223 -0.043 0.000 2.093 81 L HA -0.029 4.317 4.340 0.010 0.000 0.208 81 L C 2.049 178.926 176.870 0.012 0.000 1.085 81 L CA 0.763 55.612 54.840 0.015 0.000 0.755 81 L CB -0.132 41.978 42.059 0.086 0.000 0.904 81 L HN 0.210 nan 8.230 nan 0.000 0.435 82 K N 0.321 120.672 120.400 -0.082 0.000 2.063 82 K HA -0.109 4.217 4.320 0.010 0.000 0.208 82 K C 2.086 178.580 176.600 -0.178 0.000 1.048 82 K CA 1.549 57.721 56.287 -0.192 0.000 0.928 82 K CB -0.786 31.468 32.500 -0.409 0.000 0.713 82 K HN 0.385 nan 8.250 nan 0.000 0.442 83 G N 0.808 109.504 108.800 -0.174 0.000 2.404 83 G HA2 -0.208 3.758 3.960 0.010 0.000 0.215 83 G HA3 -0.208 3.758 3.960 0.010 0.000 0.215 83 G C 1.555 176.322 174.900 -0.221 0.000 1.174 83 G CA 1.219 46.216 45.100 -0.172 0.000 0.780 83 G HN 0.240 nan 8.290 nan 0.000 0.537 84 T N 1.032 115.394 114.554 -0.320 0.000 2.720 84 T HA -0.104 4.251 4.350 0.010 0.000 0.268 84 T C 1.459 175.820 174.700 -0.565 0.000 1.037 84 T CA 0.970 62.748 62.100 -0.536 0.000 1.144 84 T CB -0.270 68.147 68.868 -0.751 0.000 0.864 84 T HN 0.215 nan 8.240 nan 0.000 0.444 85 F N 0.607 120.454 119.950 -0.171 0.000 2.639 85 F HA 0.576 5.113 4.527 0.017 0.000 0.300 85 F C 1.850 177.569 175.800 -0.135 0.000 1.109 85 F CA -1.091 56.812 58.000 -0.162 0.000 1.335 85 F CB -0.728 38.143 39.000 -0.216 0.000 1.014 85 F HN 0.078 nan 8.300 nan 0.000 0.537 86 A N 0.395 123.208 122.820 -0.011 0.000 1.873 86 A HA -0.267 4.059 4.320 0.010 0.000 0.218 86 A C 2.450 180.040 177.584 0.011 0.000 1.193 86 A CA 2.763 54.794 52.037 -0.011 0.000 0.629 86 A CB -1.251 17.721 19.000 -0.047 0.000 0.826 86 A HN 0.403 nan 8.150 nan 0.000 0.447 87 T N -2.131 112.427 114.554 0.006 0.000 2.904 87 T HA 0.051 4.407 4.350 0.010 0.000 0.267 87 T C 1.813 176.547 174.700 0.058 0.000 1.059 87 T CA 1.244 63.355 62.100 0.019 0.000 1.137 87 T CB -0.430 68.442 68.868 0.005 0.000 0.879 87 T HN 0.274 nan 8.240 nan 0.000 0.467 88 L N 1.021 122.306 121.223 0.103 0.000 2.156 88 L HA -0.006 4.340 4.340 0.010 0.000 0.208 88 L C 3.171 180.139 176.870 0.163 0.000 1.095 88 L CA 1.166 56.120 54.840 0.190 0.000 0.770 88 L CB -0.586 41.613 42.059 0.233 0.000 0.914 88 L HN 0.384 nan 8.230 nan 0.000 0.439 89 S N -0.271 115.449 115.700 0.034 0.000 2.355 89 S HA -0.247 4.229 4.470 0.010 0.000 0.222 89 S C 1.964 176.536 174.600 -0.047 0.000 1.031 89 S CA 1.630 59.792 58.200 -0.064 0.000 0.993 89 S CB -0.121 63.036 63.200 -0.072 0.000 0.859 89 S HN 0.466 nan 8.310 nan 0.000 0.453 90 E N 0.207 120.393 120.200 -0.024 0.000 2.106 90 E HA -0.165 4.191 4.350 0.010 0.000 0.192 90 E C 2.188 178.759 176.600 -0.049 0.000 0.984 90 E CA 1.293 57.661 56.400 -0.053 0.000 0.806 90 E CB -0.321 29.360 29.700 -0.032 0.000 0.750 90 E HN 0.507 nan 8.360 nan 0.000 0.458 91 L N 1.013 122.232 121.223 -0.006 0.000 1.989 91 L HA -0.205 4.141 4.340 0.010 0.000 0.211 91 L C 2.115 178.938 176.870 -0.078 0.000 1.071 91 L CA 2.299 57.109 54.840 -0.050 0.000 0.749 91 L CB -0.768 41.259 42.059 -0.054 0.000 0.890 91 L HN 0.170 nan 8.230 nan 0.000 0.431 92 H N -1.801 117.256 119.070 -0.021 0.000 2.423 92 H HA -0.068 4.495 4.556 0.011 0.000 0.297 92 H C 2.184 177.519 175.328 0.013 0.000 1.075 92 H CA 1.756 57.833 56.048 0.048 0.000 1.342 92 H CB -0.371 29.518 29.762 0.212 0.000 1.395 92 H HN 0.435 nan 8.280 nan 0.000 0.530 93 C N -0.099 119.185 119.300 -0.028 0.000 2.668 93 C HA -0.030 4.436 4.460 0.010 0.000 0.283 93 C C 2.307 177.126 174.990 -0.284 0.000 1.317 93 C CA 0.404 59.233 59.018 -0.314 0.000 1.696 93 C CB -0.172 27.059 27.740 -0.848 0.000 2.138 93 C HN 0.582 nan 8.230 nan 0.000 0.520 94 D N 0.813 121.059 120.400 -0.257 0.000 2.117 94 D HA -0.097 4.548 4.640 0.010 0.000 0.198 94 D C 2.098 178.196 176.300 -0.337 0.000 0.982 94 D CA 1.358 55.213 54.000 -0.241 0.000 0.828 94 D CB -0.241 40.483 40.800 -0.127 0.000 0.967 94 D HN 0.474 nan 8.370 nan 0.000 0.464 95 K N -0.339 119.910 120.400 -0.251 0.000 2.121 95 K HA 0.190 4.516 4.320 0.010 0.000 0.203 95 K C 2.156 178.646 176.600 -0.185 0.000 1.041 95 K CA 0.189 56.364 56.287 -0.186 0.000 0.969 95 K CB 0.229 32.664 32.500 -0.109 0.000 0.799 95 K HN -0.020 nan 8.250 nan 0.000 0.456 96 L N -0.723 120.412 121.223 -0.146 0.000 2.416 96 L HA 0.095 4.441 4.340 0.010 0.000 0.216 96 L C -0.217 176.743 176.870 0.149 0.000 1.098 96 L CA 0.318 55.150 54.840 -0.013 0.000 0.840 96 L CB -0.235 41.783 42.059 -0.067 0.000 0.981 96 L HN 0.418 nan 8.230 nan 0.000 0.462 97 H N -1.376 117.810 119.070 0.193 0.000 2.826 97 H HA -0.131 4.430 4.556 0.008 0.000 0.306 97 H C 0.101 175.634 175.328 0.341 0.000 1.235 97 H CA 0.182 56.401 56.048 0.285 0.000 1.150 97 H CB -1.211 28.674 29.762 0.206 0.000 1.409 97 H HN 0.128 nan 8.280 nan 0.000 0.420 98 V N 0.957 121.044 119.914 0.289 0.000 2.572 98 V HA 0.068 4.193 4.120 0.010 0.000 0.291 98 V C 0.748 176.815 176.094 -0.045 0.000 1.039 98 V CA -0.143 62.103 62.300 -0.090 0.000 1.055 98 V CB 1.122 32.658 31.823 -0.479 0.000 0.969 98 V HN 0.417 nan 8.190 nan 0.000 0.482 99 D N 8.111 128.483 120.400 -0.047 0.000 2.443 99 D HA 0.176 4.822 4.640 0.010 0.000 0.239 99 D C -1.535 174.556 176.300 -0.349 0.000 1.136 99 D CA -1.702 52.221 54.000 -0.129 0.000 0.879 99 D CB 1.791 42.562 40.800 -0.049 0.000 1.195 99 D HN 0.412 nan 8.370 nan 0.000 0.443 100 P HA -0.159 nan 4.420 nan 0.000 0.218 100 P C 1.020 178.289 177.300 -0.052 0.000 1.148 100 P CA 1.018 64.093 63.100 -0.041 0.000 0.822 100 P CB 0.302 32.126 31.700 0.208 0.000 0.784 101 E N 0.270 120.436 120.200 -0.058 0.000 2.160 101 E HA -0.178 4.177 4.350 0.010 0.000 0.195 101 E C 1.784 178.367 176.600 -0.028 0.000 0.991 101 E CA 1.213 57.604 56.400 -0.014 0.000 0.810 101 E CB -0.949 28.740 29.700 -0.017 0.000 0.742 101 E HN 0.102 nan 8.360 nan 0.000 0.466 102 N N -0.419 118.209 118.700 -0.120 0.000 2.244 102 N HA -0.125 4.621 4.740 0.010 0.000 0.183 102 N C 1.349 176.822 175.510 -0.062 0.000 1.016 102 N CA 0.884 53.872 53.050 -0.104 0.000 0.866 102 N CB -0.302 38.097 38.487 -0.146 0.000 0.980 102 N HN 0.226 nan 8.380 nan 0.000 0.430 103 F N 1.642 121.597 119.950 0.009 0.000 2.146 103 F HA 0.015 4.547 4.527 0.008 0.000 0.298 103 F C 2.374 178.181 175.800 0.012 0.000 1.096 103 F CA 0.701 58.691 58.000 -0.016 0.000 1.275 103 F CB -0.556 38.415 39.000 -0.048 0.000 1.008 103 F HN -0.036 nan 8.300 nan 0.000 0.480 104 R N 0.238 120.852 120.500 0.190 0.000 2.073 104 R HA -0.118 4.228 4.340 0.010 0.000 0.234 104 R C 2.277 178.614 176.300 0.063 0.000 1.134 104 R CA 1.333 57.504 56.100 0.119 0.000 0.952 104 R CB -0.903 29.451 30.300 0.090 0.000 0.850 104 R HN 0.312 nan 8.270 nan 0.000 0.433 105 L N 0.623 121.837 121.223 -0.015 0.000 2.042 105 L HA -0.222 4.124 4.340 0.010 0.000 0.210 105 L C 2.503 179.366 176.870 -0.010 0.000 1.076 105 L CA 0.854 55.611 54.840 -0.138 0.000 0.749 105 L CB -0.503 41.332 42.059 -0.373 0.000 0.893 105 L HN 0.193 nan 8.230 nan 0.000 0.432 106 L N 0.340 121.598 121.223 0.059 0.000 2.046 106 L HA -0.077 4.269 4.340 0.010 0.000 0.208 106 L C 2.362 179.302 176.870 0.117 0.000 1.077 106 L CA 2.142 57.048 54.840 0.109 0.000 0.747 106 L CB -1.193 40.959 42.059 0.155 0.000 0.896 106 L HN 0.136 nan 8.230 nan 0.000 0.432 107 G N -0.607 108.283 108.800 0.151 0.000 2.446 107 G HA2 -0.323 3.643 3.960 0.010 0.000 0.217 107 G HA3 -0.323 3.643 3.960 0.010 0.000 0.217 107 G C 1.436 176.407 174.900 0.119 0.000 1.168 107 G CA 0.887 46.089 45.100 0.171 0.000 0.771 107 G HN 0.477 nan 8.290 nan 0.000 0.551 108 N N 0.379 119.144 118.700 0.108 0.000 2.142 108 N HA -0.088 4.658 4.740 0.010 0.000 0.186 108 N C 2.308 177.878 175.510 0.100 0.000 1.023 108 N CA 1.083 54.199 53.050 0.109 0.000 0.852 108 N CB -0.537 38.012 38.487 0.103 0.000 0.998 108 N HN 0.206 nan 8.380 nan 0.000 0.424 109 V N 1.476 121.452 119.914 0.102 0.000 2.427 109 V HA -0.152 3.974 4.120 0.010 0.000 0.248 109 V C 2.347 178.445 176.094 0.007 0.000 1.051 109 V CA 0.903 63.248 62.300 0.077 0.000 1.048 109 V CB -0.507 31.380 31.823 0.107 0.000 0.666 109 V HN 0.184 nan 8.190 nan 0.000 0.456 110 L N 0.007 121.226 121.223 -0.005 0.000 2.046 110 L HA -0.110 4.236 4.340 0.010 0.000 0.208 110 L C 2.357 179.177 176.870 -0.083 0.000 1.077 110 L CA 1.853 56.651 54.840 -0.071 0.000 0.747 110 L CB -0.529 41.437 42.059 -0.155 0.000 0.896 110 L HN 0.116 nan 8.230 nan 0.000 0.432 111 V N -1.198 118.705 119.914 -0.018 0.000 2.332 111 V HA -0.366 3.760 4.120 0.010 0.000 0.248 111 V C 2.668 178.688 176.094 -0.122 0.000 1.055 111 V CA 1.947 64.248 62.300 0.002 0.000 1.038 111 V CB -0.782 31.147 31.823 0.177 0.000 0.651 111 V HN 0.659 nan 8.190 nan 0.000 0.450 112 C N -0.755 118.512 119.300 -0.056 0.000 2.425 112 C HA -0.101 4.365 4.460 0.010 0.000 0.277 112 C C 2.749 177.660 174.990 -0.132 0.000 1.280 112 C CA 0.965 59.940 59.018 -0.071 0.000 1.744 112 C CB -0.744 26.981 27.740 -0.024 0.000 1.989 112 C HN 0.457 nan 8.230 nan 0.000 0.491 113 V N 0.838 120.668 119.914 -0.140 0.000 2.343 113 V HA -0.216 3.910 4.120 0.010 0.000 0.247 113 V C 2.296 178.320 176.094 -0.116 0.000 1.051 113 V CA 1.815 64.033 62.300 -0.136 0.000 1.036 113 V CB -0.589 31.155 31.823 -0.130 0.000 0.654 113 V HN 0.550 nan 8.190 nan 0.000 0.451 114 L N 0.013 121.098 121.223 -0.230 0.000 2.083 114 L HA -0.154 4.192 4.340 0.010 0.000 0.209 114 L C 2.754 179.344 176.870 -0.468 0.000 1.083 114 L CA 1.509 56.197 54.840 -0.254 0.000 0.752 114 L CB -0.858 40.909 42.059 -0.486 0.000 0.899 114 L HN 0.370 nan 8.230 nan 0.000 0.433 115 A N -0.734 121.595 122.820 -0.819 0.000 1.908 115 A HA -0.290 4.036 4.320 0.010 0.000 0.218 115 A C 2.307 179.817 177.584 -0.123 0.000 1.181 115 A CA 1.813 53.502 52.037 -0.580 0.000 0.627 115 A CB -0.988 17.848 19.000 -0.272 0.000 0.818 115 A HN 0.523 nan 8.150 nan 0.000 0.445 116 H N -1.610 117.354 119.070 -0.176 0.000 2.387 116 H HA -0.214 4.348 4.556 0.011 0.000 0.299 116 H C 2.087 177.357 175.328 -0.098 0.000 1.090 116 H CA 2.249 58.235 56.048 -0.103 0.000 1.332 116 H CB -0.189 29.517 29.762 -0.094 0.000 1.386 116 H HN 0.682 nan 8.280 nan 0.000 0.516 117 H N -0.446 118.516 119.070 -0.179 0.000 2.403 117 H HA -0.029 4.533 4.556 0.009 0.000 0.298 117 H C 1.363 176.340 175.328 -0.586 0.000 1.059 117 H CA 1.572 57.363 56.048 -0.428 0.000 1.363 117 H CB -0.331 29.093 29.762 -0.562 0.000 1.410 117 H HN 0.219 nan 8.280 nan 0.000 0.528 118 F N -0.292 119.495 119.950 -0.271 0.000 2.746 118 F HA 0.252 4.784 4.527 0.008 0.000 0.297 118 F C 2.080 177.818 175.800 -0.104 0.000 1.113 118 F CA 0.611 58.464 58.000 -0.244 0.000 1.367 118 F CB -0.088 38.855 39.000 -0.096 0.000 1.111 118 F HN 0.424 nan 8.300 nan 0.000 0.590 119 G N 1.032 109.859 108.800 0.045 0.000 2.660 119 G HA2 -0.514 3.452 3.960 0.010 0.000 0.321 119 G HA3 -0.514 3.452 3.960 0.010 0.000 0.321 119 G C 1.347 176.337 174.900 0.150 0.000 1.246 119 G CA 0.922 46.056 45.100 0.056 0.000 1.000 119 G HN 0.310 nan 8.290 nan 0.000 0.550 120 K N 0.870 121.330 120.400 0.099 0.000 2.211 120 K HA -0.057 4.269 4.320 0.010 0.000 0.204 120 K C 2.379 179.049 176.600 0.117 0.000 1.047 120 K CA 1.980 58.325 56.287 0.096 0.000 0.935 120 K CB -0.195 32.338 32.500 0.054 0.000 0.728 120 K HN 0.644 nan 8.250 nan 0.000 0.452 121 E N -0.608 119.681 120.200 0.149 0.000 2.418 121 E HA -0.131 4.225 4.350 0.010 0.000 0.197 121 E C -0.180 176.516 176.600 0.161 0.000 1.026 121 E CA 0.054 56.533 56.400 0.131 0.000 0.862 121 E CB 0.038 29.824 29.700 0.142 0.000 0.799 121 E HN 0.183 nan 8.360 nan 0.000 0.518 122 F N 3.097 123.083 119.950 0.060 0.000 2.605 122 F HA 0.038 4.569 4.527 0.006 0.000 0.352 122 F C 0.623 176.451 175.800 0.048 0.000 1.236 122 F CA -0.483 57.546 58.000 0.048 0.000 1.267 122 F CB -0.360 38.690 39.000 0.084 0.000 1.632 122 F HN -0.219 nan 8.300 nan 0.000 0.639 123 T N 1.979 116.460 114.554 -0.121 0.000 2.788 123 T HA 0.241 4.597 4.350 0.010 0.000 0.287 123 T C -1.630 172.942 174.700 -0.214 0.000 1.007 123 T CA -1.479 60.555 62.100 -0.110 0.000 1.005 123 T CB 1.076 69.905 68.868 -0.066 0.000 1.012 123 T HN 0.157 nan 8.240 nan 0.000 0.530 124 P HA -0.046 nan 4.420 nan 0.000 0.214 124 P C -1.324 175.903 177.300 -0.122 0.000 1.163 124 P CA 1.455 64.495 63.100 -0.099 0.000 0.889 124 P CB -1.216 30.461 31.700 -0.038 0.000 0.790 125 P HA -0.069 nan 4.420 nan 0.000 0.218 125 P C 1.625 178.852 177.300 -0.122 0.000 1.149 125 P CA 1.013 64.061 63.100 -0.087 0.000 0.817 125 P CB -0.459 31.204 31.700 -0.063 0.000 0.785 126 V N 0.281 120.082 119.914 -0.189 0.000 2.379 126 V HA -0.229 3.897 4.120 0.010 0.000 0.245 126 V C 2.909 178.838 176.094 -0.274 0.000 1.044 126 V CA 1.831 64.014 62.300 -0.195 0.000 1.036 126 V CB -1.233 30.466 31.823 -0.208 0.000 0.664 126 V HN 0.150 nan 8.190 nan 0.000 0.453 127 Q N 0.003 119.452 119.800 -0.585 0.000 2.061 127 Q HA -0.241 4.105 4.340 0.010 0.000 0.204 127 Q C 2.251 178.231 176.000 -0.034 0.000 0.984 127 Q CA 2.174 57.731 55.803 -0.411 0.000 0.846 127 Q CB -0.298 28.249 28.738 -0.319 0.000 0.902 127 Q HN 0.630 nan 8.270 nan 0.000 0.421 128 A N 0.693 123.482 122.820 -0.052 0.000 1.902 128 A HA -0.148 4.178 4.320 0.010 0.000 0.217 128 A C 2.284 179.872 177.584 0.006 0.000 1.181 128 A CA 1.794 53.831 52.037 -0.001 0.000 0.623 128 A CB -1.059 17.930 19.000 -0.018 0.000 0.818 128 A HN 0.577 nan 8.150 nan 0.000 0.443 129 A N -1.509 121.291 122.820 -0.034 0.000 1.877 129 A HA -0.108 4.218 4.320 0.010 0.000 0.216 129 A C 2.101 179.630 177.584 -0.092 0.000 1.186 129 A CA 1.630 53.613 52.037 -0.091 0.000 0.620 129 A CB -0.878 18.031 19.000 -0.152 0.000 0.822 129 A HN 0.566 nan 8.150 nan 0.000 0.443 130 Y N -0.424 119.893 120.300 0.027 0.000 2.274 130 Y HA -0.232 4.322 4.550 0.007 0.000 0.290 130 Y C 2.742 178.716 175.900 0.123 0.000 1.145 130 Y CA 1.927 60.093 58.100 0.111 0.000 1.203 130 Y CB -0.320 38.279 38.460 0.233 0.000 0.984 130 Y HN 0.437 nan 8.280 nan 0.000 0.533 131 Q N 0.825 120.762 119.800 0.229 0.000 2.050 131 Q HA -0.179 4.167 4.340 0.010 0.000 0.202 131 Q C 1.924 177.997 176.000 0.121 0.000 0.980 131 Q CA 1.911 57.818 55.803 0.172 0.000 0.840 131 Q CB -0.144 28.672 28.738 0.130 0.000 0.898 131 Q HN 0.338 nan 8.270 nan 0.000 0.424 132 K N -0.890 119.553 120.400 0.072 0.000 2.057 132 K HA -0.101 4.225 4.320 0.010 0.000 0.207 132 K C 2.051 178.673 176.600 0.036 0.000 1.049 132 K CA 1.432 57.743 56.287 0.040 0.000 0.931 132 K CB -0.192 32.312 32.500 0.006 0.000 0.714 132 K HN 0.066 nan 8.250 nan 0.000 0.440 133 V N 1.483 121.413 119.914 0.026 0.000 2.261 133 V HA -0.247 3.879 4.120 0.010 0.000 0.246 133 V C 2.428 178.597 176.094 0.125 0.000 1.047 133 V CA 2.066 64.386 62.300 0.032 0.000 1.015 133 V CB -0.617 31.189 31.823 -0.028 0.000 0.642 133 V HN 0.281 nan 8.190 nan 0.000 0.446 134 V N -0.566 119.505 119.914 0.260 0.000 2.490 134 V HA -0.140 3.986 4.120 0.010 0.000 0.250 134 V C 2.421 178.615 176.094 0.166 0.000 1.061 134 V CA 1.967 64.476 62.300 0.349 0.000 1.064 134 V CB -1.277 30.776 31.823 0.384 0.000 0.670 134 V HN 0.393 nan 8.190 nan 0.000 0.461 135 A N 1.341 124.232 122.820 0.118 0.000 1.898 135 A HA 0.088 4.414 4.320 0.010 0.000 0.216 135 A C 2.421 180.026 177.584 0.035 0.000 1.181 135 A CA 1.882 53.967 52.037 0.080 0.000 0.620 135 A CB -1.532 17.513 19.000 0.074 0.000 0.819 135 A HN 0.720 nan 8.150 nan 0.000 0.442 136 G N -0.553 108.255 108.800 0.014 0.000 2.418 136 G HA2 -0.115 3.851 3.960 0.010 0.000 0.217 136 G HA3 -0.115 3.851 3.960 0.010 0.000 0.217 136 G C 1.503 176.348 174.900 -0.092 0.000 1.158 136 G CA 1.247 46.335 45.100 -0.020 0.000 0.771 136 G HN 0.311 nan 8.290 nan 0.000 0.545 137 V N 1.499 121.305 119.914 -0.180 0.000 2.343 137 V HA -0.123 4.003 4.120 0.010 0.000 0.247 137 V C 3.322 179.147 176.094 -0.448 0.000 1.051 137 V CA 1.988 64.016 62.300 -0.453 0.000 1.036 137 V CB -0.800 30.584 31.823 -0.731 0.000 0.654 137 V HN 0.475 nan 8.190 nan 0.000 0.451 138 A N -0.108 122.590 122.820 -0.203 0.000 1.902 138 A HA -0.271 4.055 4.320 0.010 0.000 0.217 138 A C 2.202 179.721 177.584 -0.108 0.000 1.181 138 A CA 2.070 54.034 52.037 -0.121 0.000 0.623 138 A CB -0.780 18.276 19.000 0.093 0.000 0.818 138 A HN 0.599 nan 8.150 nan 0.000 0.443 139 N N 0.117 118.805 118.700 -0.021 0.000 2.120 139 N HA -0.139 4.607 4.740 0.010 0.000 0.188 139 N C 1.951 177.482 175.510 0.035 0.000 1.024 139 N CA 1.387 54.493 53.050 0.094 0.000 0.852 139 N CB -0.173 38.378 38.487 0.107 0.000 1.003 139 N HN 0.409 nan 8.380 nan 0.000 0.424 140 A N 1.322 124.083 122.820 -0.099 0.000 1.898 140 A HA -0.063 4.263 4.320 0.010 0.000 0.216 140 A C 2.104 179.538 177.584 -0.250 0.000 1.181 140 A CA 0.709 52.676 52.037 -0.116 0.000 0.620 140 A CB -0.488 18.483 19.000 -0.048 0.000 0.819 140 A HN 0.230 nan 8.150 nan 0.000 0.442 141 L N -0.651 120.236 121.223 -0.559 0.000 2.141 141 L HA -0.065 4.281 4.340 0.010 0.000 0.209 141 L C 2.611 179.068 176.870 -0.689 0.000 1.094 141 L CA 1.917 56.249 54.840 -0.847 0.000 0.763 141 L CB -1.356 39.746 42.059 -1.595 0.000 0.908 141 L HN 0.438 nan 8.230 nan 0.000 0.437 142 A N -2.392 120.179 122.820 -0.415 0.000 2.278 142 A HA -0.124 4.201 4.320 0.010 0.000 0.212 142 A C 1.878 179.153 177.584 -0.515 0.000 1.213 142 A CA 0.326 52.303 52.037 -0.101 0.000 0.840 142 A CB -0.781 18.383 19.000 0.273 0.000 0.866 142 A HN 0.489 nan 8.150 nan 0.000 0.489 143 H N 1.155 119.933 119.070 -0.487 0.000 2.325 143 H HA -0.169 4.392 4.556 0.008 0.000 0.293 143 H C 1.533 176.646 175.328 -0.358 0.000 1.106 143 H CA 2.265 58.065 56.048 -0.415 0.000 1.247 143 H CB 0.175 29.836 29.762 -0.169 0.000 1.359 143 H HN 0.203 nan 8.280 nan 0.000 0.488 144 K N -0.040 120.101 120.400 -0.431 0.000 2.442 144 K HA -0.121 4.205 4.320 0.010 0.000 0.198 144 K C 1.322 177.733 176.600 -0.314 0.000 1.044 144 K CA 0.790 56.848 56.287 -0.381 0.000 0.948 144 K CB -0.349 31.952 32.500 -0.332 0.000 0.762 144 K HN 0.520 nan 8.250 nan 0.000 0.472 145 Y N -0.393 119.774 120.300 -0.221 0.000 2.482 145 Y HA 0.099 4.658 4.550 0.015 0.000 0.270 145 Y C 0.897 176.817 175.900 0.033 0.000 1.152 145 Y CA -0.389 57.672 58.100 -0.066 0.000 1.292 145 Y CB -0.206 38.264 38.460 0.017 0.000 1.070 145 Y HN 0.161 nan 8.280 nan 0.000 0.528 146 H N 0.000 119.086 119.070 0.027 0.000 2.539 146 H HA 0.000 4.559 4.556 0.005 0.000 0.296 146 H CA 0.000 56.038 56.048 -0.016 0.000 1.023 146 H CB 0.000 29.741 29.762 -0.035 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496