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 1n18_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.010 19.000 0.016 0.000 0.831 2 T N -1.316 113.264 114.554 0.045 0.000 3.023 2 T HA 0.378 4.728 4.350 -0.000 0.000 0.249 2 T C 0.587 175.347 174.700 0.100 0.000 1.050 2 T CA 0.926 63.067 62.100 0.068 0.000 1.088 2 T CB -0.085 68.822 68.868 0.065 0.000 0.946 2 T HN 0.464 nan 8.240 nan 0.000 0.480 3 K N 0.790 121.244 120.400 0.090 0.000 2.371 3 K HA 0.807 5.127 4.320 -0.000 0.000 0.251 3 K C -1.188 175.461 176.600 0.083 0.000 0.934 3 K CA -0.814 55.544 56.287 0.118 0.000 0.798 3 K CB 2.525 35.096 32.500 0.119 0.000 1.204 3 K HN 0.286 nan 8.250 nan 0.000 0.427 4 A N 1.243 124.135 122.820 0.120 0.000 2.564 4 A HA 0.859 5.178 4.320 -0.000 0.000 0.288 4 A C -1.666 176.022 177.584 0.172 0.000 1.164 4 A CA -0.737 51.342 52.037 0.071 0.000 0.712 4 A CB 2.037 20.976 19.000 -0.102 0.000 1.303 4 A HN 0.423 nan 8.150 nan 0.000 0.418 5 V N -1.074 118.919 119.914 0.131 0.000 3.048 5 V HA 0.809 4.929 4.120 -0.000 0.000 0.303 5 V C -1.247 174.920 176.094 0.123 0.000 1.214 5 V CA 0.264 62.645 62.300 0.135 0.000 0.984 5 V CB 1.995 33.828 31.823 0.018 0.000 1.054 5 V HN 2.261 nan 8.190 nan 0.000 0.430 6 A N 4.751 127.656 122.820 0.141 0.000 2.375 6 A HA 0.795 5.115 4.320 -0.000 0.000 0.295 6 A C -1.317 176.293 177.584 0.043 0.000 1.066 6 A CA -0.456 51.640 52.037 0.100 0.000 0.722 6 A CB 1.856 20.967 19.000 0.185 0.000 1.206 6 A HN 1.147 nan 8.150 nan 0.000 0.435 7 V N 4.390 124.313 119.914 0.015 0.000 2.334 7 V HA 0.249 4.369 4.120 -0.000 0.000 0.267 7 V C 0.007 176.101 176.094 -0.001 0.000 1.040 7 V CA -0.145 62.155 62.300 -0.000 0.000 0.866 7 V CB 0.694 32.512 31.823 -0.008 0.000 1.019 7 V HN 0.744 nan 8.190 nan 0.000 0.468 8 L N 6.222 127.447 121.223 0.003 0.000 2.319 8 L HA 0.514 4.854 4.340 -0.000 0.000 0.280 8 L C 0.212 177.071 176.870 -0.017 0.000 1.099 8 L CA 0.080 54.918 54.840 -0.003 0.000 0.828 8 L CB 0.384 42.452 42.059 0.015 0.000 1.150 8 L HN 0.574 nan 8.230 nan 0.000 0.442 9 K N 1.882 122.266 120.400 -0.026 0.000 2.532 9 K HA 0.796 5.116 4.320 -0.000 0.000 0.265 9 K C -0.395 176.183 176.600 -0.037 0.000 0.948 9 K CA -0.770 55.499 56.287 -0.029 0.000 0.842 9 K CB 2.645 35.131 32.500 -0.024 0.000 1.392 9 K HN 0.712 nan 8.250 nan 0.000 0.436 10 G N -0.062 108.716 108.800 -0.036 0.000 2.731 10 G HA2 0.159 4.119 3.960 -0.000 0.000 0.309 10 G HA3 0.159 4.119 3.960 -0.000 0.000 0.309 10 G C -0.642 174.240 174.900 -0.030 0.000 1.273 10 G CA -0.395 44.681 45.100 -0.039 0.000 0.798 10 G HN 0.498 nan 8.290 nan 0.000 0.509 11 D N -0.073 120.311 120.400 -0.028 0.000 2.183 11 D HA 0.085 4.725 4.640 -0.000 0.000 0.205 11 D C 1.793 178.082 176.300 -0.019 0.000 0.962 11 D CA 1.177 55.165 54.000 -0.020 0.000 0.849 11 D CB -0.032 40.758 40.800 -0.017 0.000 0.978 11 D HN 0.424 nan 8.370 nan 0.000 0.488 12 G N 1.391 110.178 108.800 -0.022 0.000 2.485 12 G HA2 0.155 4.115 3.960 -0.000 0.000 0.260 12 G HA3 0.155 4.115 3.960 -0.000 0.000 0.260 12 G C -1.394 173.492 174.900 -0.023 0.000 1.459 12 G CA -0.293 44.795 45.100 -0.020 0.000 1.060 12 G HN 0.019 nan 8.290 nan 0.000 0.546 13 P HA 0.097 nan 4.420 nan 0.000 0.251 13 P C 0.217 177.498 177.300 -0.033 0.000 1.223 13 P CA -0.024 63.061 63.100 -0.024 0.000 0.796 13 P CB 0.213 31.902 31.700 -0.018 0.000 1.068 14 V N 3.389 123.276 119.914 -0.045 0.000 2.425 14 V HA 0.034 4.154 4.120 -0.000 0.000 0.276 14 V C 0.638 176.705 176.094 -0.045 0.000 1.017 14 V CA 0.532 62.797 62.300 -0.058 0.000 1.062 14 V CB -0.627 31.145 31.823 -0.085 0.000 0.997 14 V HN 0.331 nan 8.190 nan 0.000 0.476 15 Q N 4.113 123.890 119.800 -0.039 0.000 2.379 15 Q HA 0.859 5.199 4.340 -0.000 0.000 0.278 15 Q C -0.464 175.521 176.000 -0.026 0.000 1.068 15 Q CA -0.869 54.917 55.803 -0.029 0.000 0.816 15 Q CB 2.910 31.634 28.738 -0.024 0.000 1.387 15 Q HN 0.688 nan 8.270 nan 0.000 0.413 16 G N 1.033 109.822 108.800 -0.019 0.000 2.559 16 G HA2 0.589 4.549 3.960 -0.000 0.000 0.291 16 G HA3 0.589 4.549 3.960 -0.000 0.000 0.291 16 G C -1.699 173.190 174.900 -0.020 0.000 1.424 16 G CA -0.862 44.226 45.100 -0.021 0.000 0.786 16 G HN 0.564 nan 8.290 nan 0.000 0.485 17 I N 1.036 121.583 120.570 -0.038 0.000 2.468 17 I HA 0.384 4.554 4.170 -0.000 0.000 0.285 17 I C -0.967 175.083 176.117 -0.112 0.000 1.039 17 I CA -0.735 60.530 61.300 -0.058 0.000 1.074 17 I CB 1.903 39.865 38.000 -0.063 0.000 1.228 17 I HN 0.127 nan 8.210 nan 0.000 0.436 18 I N 5.736 126.236 120.570 -0.115 0.000 2.389 18 I HA 0.369 4.539 4.170 -0.000 0.000 0.288 18 I C -0.207 175.669 176.117 -0.402 0.000 0.999 18 I CA -0.606 60.546 61.300 -0.246 0.000 1.129 18 I CB 1.479 39.420 38.000 -0.098 0.000 1.288 18 I HN 0.528 nan 8.210 nan 0.000 0.444 19 N N 5.776 124.008 118.700 -0.780 0.000 2.489 19 N HA 0.595 5.335 4.740 -0.000 0.000 0.284 19 N C -1.143 173.782 175.510 -0.974 0.000 1.158 19 N CA -0.176 52.325 53.050 -0.916 0.000 0.965 19 N CB 1.956 39.467 38.487 -1.627 0.000 1.195 19 N HN 0.256 nan 8.380 nan 0.000 0.506 20 F N -0.068 119.664 119.950 -0.364 0.000 2.578 20 F HA 0.337 4.864 4.527 -0.000 0.000 0.311 20 F C 0.186 176.051 175.800 0.108 0.000 1.094 20 F CA -0.720 57.248 58.000 -0.052 0.000 0.923 20 F CB 2.277 41.267 39.000 -0.017 0.000 1.230 20 F HN 0.354 nan 8.300 nan 0.000 0.450 21 E N 2.467 122.936 120.200 0.447 0.000 2.291 21 E HA 0.285 4.635 4.350 -0.000 0.000 0.276 21 E C -1.813 174.942 176.600 0.258 0.000 0.896 21 E CA -0.655 55.962 56.400 0.361 0.000 0.774 21 E CB 1.924 31.898 29.700 0.456 0.000 1.227 21 E HN 0.694 nan 8.360 nan 0.000 0.413 22 Q N 4.976 124.885 119.800 0.181 0.000 2.397 22 Q HA 0.278 4.618 4.340 -0.000 0.000 0.260 22 Q C -0.154 175.902 176.000 0.094 0.000 1.002 22 Q CA -0.418 55.464 55.803 0.132 0.000 0.716 22 Q CB 1.053 29.864 28.738 0.120 0.000 1.258 22 Q HN 0.576 nan 8.270 nan 0.000 0.477 23 K N 1.322 121.769 120.400 0.078 0.000 2.063 23 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 23 K C -0.045 176.582 176.600 0.046 0.000 1.048 23 K CA 1.153 57.474 56.287 0.056 0.000 0.928 23 K CB 0.294 32.819 32.500 0.041 0.000 0.713 23 K HN 0.510 nan 8.250 nan 0.000 0.442 24 E N -0.619 119.608 120.200 0.045 0.000 2.266 24 E HA 0.066 4.416 4.350 -0.000 0.000 0.268 24 E C 0.313 176.936 176.600 0.039 0.000 0.879 24 E CA -0.167 56.255 56.400 0.037 0.000 0.762 24 E CB 1.939 31.657 29.700 0.029 0.000 1.199 24 E HN 0.041 nan 8.360 nan 0.000 0.422 25 S N 1.762 117.482 115.700 0.032 0.000 2.440 25 S HA -0.198 4.272 4.470 -0.000 0.000 0.238 25 S C 0.934 175.552 174.600 0.030 0.000 1.010 25 S CA 1.480 59.698 58.200 0.031 0.000 0.972 25 S CB -0.195 63.018 63.200 0.022 0.000 0.774 25 S HN 0.554 nan 8.310 nan 0.000 0.501 26 N N 1.306 120.022 118.700 0.027 0.000 2.234 26 N HA 0.274 5.013 4.740 -0.000 0.000 0.227 26 N C 0.361 175.890 175.510 0.031 0.000 1.151 26 N CA 0.196 53.261 53.050 0.025 0.000 0.865 26 N CB 0.108 38.605 38.487 0.017 0.000 1.066 26 N HN 0.426 nan 8.380 nan 0.000 0.515 27 G N 0.816 109.639 108.800 0.038 0.000 2.705 27 G HA2 0.580 4.540 3.960 -0.000 0.000 0.299 27 G HA3 0.580 4.540 3.960 -0.000 0.000 0.299 27 G C -2.816 172.118 174.900 0.056 0.000 1.315 27 G CA -1.361 43.764 45.100 0.042 0.000 1.045 27 G HN 0.073 nan 8.290 nan 0.000 0.517 28 P HA 0.395 nan 4.420 nan 0.000 0.276 28 P C -0.883 176.478 177.300 0.103 0.000 1.261 28 P CA -0.357 62.789 63.100 0.076 0.000 0.800 28 P CB 1.758 33.497 31.700 0.064 0.000 1.066 29 V N 1.575 121.570 119.914 0.134 0.000 2.448 29 V HA 0.279 4.399 4.120 -0.000 0.000 0.295 29 V C 0.505 176.724 176.094 0.207 0.000 1.025 29 V CA -0.657 61.757 62.300 0.189 0.000 0.859 29 V CB 1.304 33.268 31.823 0.236 0.000 0.988 29 V HN 0.443 nan 8.190 nan 0.000 0.431 30 K N 3.224 123.766 120.400 0.237 0.000 2.205 30 K HA 0.665 4.985 4.320 -0.000 0.000 0.279 30 K C -1.024 175.797 176.600 0.370 0.000 1.027 30 K CA -0.431 56.010 56.287 0.256 0.000 0.932 30 K CB 1.761 34.371 32.500 0.182 0.000 1.032 30 K HN 0.460 nan 8.250 nan 0.000 0.466 31 V N 3.972 124.055 119.914 0.283 0.000 2.443 31 V HA 0.484 4.604 4.120 -0.000 0.000 0.293 31 V C -1.087 175.132 176.094 0.208 0.000 1.021 31 V CA -0.834 61.501 62.300 0.058 0.000 0.848 31 V CB 0.257 32.054 31.823 -0.043 0.000 0.998 31 V HN 0.933 nan 8.190 nan 0.000 0.424 32 W N 3.595 124.785 121.300 -0.184 0.000 3.075 32 W HA 0.961 5.621 4.660 -0.000 0.000 0.334 32 W C -0.058 176.392 176.519 -0.115 0.000 1.243 32 W CA -0.119 57.153 57.345 -0.122 0.000 1.170 32 W CB 1.443 30.857 29.460 -0.077 0.000 1.452 32 W HN 0.970 nan 8.180 nan 0.000 0.572 33 G N 0.362 109.136 108.800 -0.043 0.000 2.398 33 G HA2 0.434 4.394 3.960 -0.000 0.000 0.251 33 G HA3 0.434 4.394 3.960 -0.000 0.000 0.251 33 G C -1.568 173.304 174.900 -0.047 0.000 1.277 33 G CA -0.183 44.839 45.100 -0.130 0.000 0.927 33 G HN 1.202 nan 8.290 nan 0.000 0.477 34 S N -1.186 114.475 115.700 -0.065 0.000 2.564 34 S HA 0.821 5.291 4.470 -0.000 0.000 0.274 34 S C -1.413 173.152 174.600 -0.058 0.000 1.124 34 S CA -0.671 57.498 58.200 -0.051 0.000 0.869 34 S CB 1.335 64.521 63.200 -0.023 0.000 1.105 34 S HN 0.878 nan 8.310 nan 0.000 0.472 35 I N 3.548 124.081 120.570 -0.061 0.000 2.571 35 I HA 0.435 4.604 4.170 -0.000 0.000 0.289 35 I C -0.506 175.583 176.117 -0.047 0.000 1.115 35 I CA -0.744 60.523 61.300 -0.056 0.000 1.045 35 I CB 2.221 40.176 38.000 -0.075 0.000 1.238 35 I HN 0.675 nan 8.210 nan 0.000 0.424 36 K N 2.928 123.305 120.400 -0.039 0.000 2.313 36 K HA 0.839 5.159 4.320 -0.000 0.000 0.235 36 K C 0.636 177.212 176.600 -0.040 0.000 1.035 36 K CA -0.519 55.749 56.287 -0.032 0.000 0.868 36 K CB 1.806 34.294 32.500 -0.021 0.000 1.232 36 K HN 0.721 nan 8.250 nan 0.000 0.459 37 G N 0.081 108.864 108.800 -0.029 0.000 2.148 37 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 37 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 37 G C -0.277 174.595 174.900 -0.047 0.000 0.981 37 G CA 0.230 45.311 45.100 -0.031 0.000 0.670 37 G HN 0.347 nan 8.290 nan 0.000 0.528 38 L N 1.251 122.443 121.223 -0.051 0.000 2.360 38 L HA 0.589 4.929 4.340 -0.000 0.000 0.271 38 L C 1.346 178.259 176.870 0.072 0.000 1.057 38 L CA -0.409 54.384 54.840 -0.079 0.000 0.803 38 L CB 1.392 43.359 42.059 -0.152 0.000 1.207 38 L HN 0.311 nan 8.230 nan 0.000 0.445 39 T N -1.455 113.204 114.554 0.174 0.000 2.870 39 T HA 0.087 4.437 4.350 -0.000 0.000 0.300 39 T C 0.089 174.923 174.700 0.224 0.000 0.989 39 T CA -0.707 61.505 62.100 0.186 0.000 1.139 39 T CB 0.725 69.704 68.868 0.186 0.000 0.920 39 T HN 0.632 nan 8.240 nan 0.000 0.537 40 E N 1.906 122.167 120.200 0.102 0.000 2.708 40 E HA 0.307 4.657 4.350 -0.000 0.000 0.260 40 E C 0.833 177.436 176.600 0.005 0.000 0.937 40 E CA 1.084 57.518 56.400 0.056 0.000 0.953 40 E CB -0.553 29.163 29.700 0.027 0.000 0.915 40 E HN 1.117 nan 8.360 nan 0.000 0.487 41 G N 2.658 111.439 108.800 -0.033 0.000 2.298 41 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.309 41 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.309 41 G C -1.040 173.728 174.900 -0.221 0.000 1.279 41 G CA -0.584 44.443 45.100 -0.122 0.000 1.042 41 G HN 0.518 nan 8.290 nan 0.000 0.480 42 L N 1.093 122.150 121.223 -0.278 0.000 2.375 42 L HA 0.643 4.983 4.340 -0.000 0.000 0.271 42 L C -0.135 176.456 176.870 -0.465 0.000 1.107 42 L CA -0.791 53.902 54.840 -0.245 0.000 0.806 42 L CB 1.308 43.302 42.059 -0.109 0.000 1.146 42 L HN 0.559 nan 8.230 nan 0.000 0.447 43 H N 1.000 120.091 119.070 0.035 0.000 2.856 43 H HA 0.222 4.778 4.556 -0.000 0.000 0.355 43 H C -0.056 175.331 175.328 0.098 0.000 1.079 43 H CA -0.656 55.436 56.048 0.074 0.000 1.240 43 H CB 2.046 31.843 29.762 0.059 0.000 1.701 43 H HN 0.767 nan 8.280 nan 0.000 0.527 44 G N 1.374 110.330 108.800 0.260 0.000 2.474 44 G HA2 0.170 4.130 3.960 -0.000 0.000 0.233 44 G HA3 0.170 4.130 3.960 -0.000 0.000 0.233 44 G C -0.926 174.013 174.900 0.066 0.000 1.278 44 G CA 0.196 45.379 45.100 0.138 0.000 0.861 44 G HN 0.372 nan 8.290 nan 0.000 0.567 45 F N 2.361 121.998 119.950 -0.522 0.000 2.745 45 F HA 0.467 4.994 4.527 -0.000 0.000 0.343 45 F C -0.463 175.067 175.800 -0.451 0.000 1.196 45 F CA -0.921 56.873 58.000 -0.343 0.000 1.021 45 F CB 1.030 39.973 39.000 -0.094 0.000 1.297 45 F HN 0.664 nan 8.300 nan 0.000 0.486 46 H N 2.354 121.398 119.070 -0.043 0.000 2.985 46 H HA 0.715 5.271 4.556 -0.000 0.000 0.360 46 H C -1.340 173.947 175.328 -0.069 0.000 1.221 46 H CA -1.444 54.526 56.048 -0.130 0.000 1.121 46 H CB 1.880 31.426 29.762 -0.360 0.000 1.854 46 H HN 0.170 nan 8.280 nan 0.000 0.551 47 V N 2.379 122.349 119.914 0.093 0.000 2.383 47 V HA 0.143 4.263 4.120 -0.000 0.000 0.275 47 V C 0.012 176.207 176.094 0.168 0.000 1.036 47 V CA -0.410 61.949 62.300 0.098 0.000 0.889 47 V CB 0.310 32.178 31.823 0.075 0.000 0.985 47 V HN 0.709 nan 8.190 nan 0.000 0.459 48 H N 2.631 121.713 119.070 0.020 0.000 2.496 48 H HA 0.236 4.792 4.556 -0.000 0.000 0.342 48 H C 0.853 176.110 175.328 -0.120 0.000 1.170 48 H CA -0.436 55.633 56.048 0.036 0.000 1.274 48 H CB 2.264 32.070 29.762 0.072 0.000 1.538 48 H HN 0.752 nan 8.280 nan 0.000 0.542 49 E N 1.922 122.042 120.200 -0.133 0.000 2.033 49 E HA -0.158 4.192 4.350 -0.000 0.000 0.199 49 E C -0.407 175.867 176.600 -0.544 0.000 1.011 49 E CA 1.309 57.425 56.400 -0.474 0.000 0.815 49 E CB 0.173 29.376 29.700 -0.829 0.000 0.755 49 E HN 0.248 nan 8.360 nan 0.000 0.451 50 F N -0.712 119.236 119.950 -0.004 0.000 2.404 50 F HA 0.402 4.929 4.527 -0.000 0.000 0.339 50 F C 1.050 176.823 175.800 -0.045 0.000 1.105 50 F CA -0.635 57.343 58.000 -0.036 0.000 1.087 50 F CB 1.626 40.620 39.000 -0.012 0.000 1.143 50 F HN -0.082 nan 8.300 nan 0.000 0.491 51 G N 1.089 109.966 108.800 0.127 0.000 3.639 51 G HA2 0.057 4.017 3.960 -0.000 0.000 0.279 51 G HA3 0.057 4.017 3.960 -0.000 0.000 0.279 51 G C -0.671 174.255 174.900 0.043 0.000 1.312 51 G CA -0.158 44.965 45.100 0.037 0.000 1.355 51 G HN 0.506 nan 8.290 nan 0.000 0.595 52 D N 0.170 120.618 120.400 0.080 0.000 2.349 52 D HA 0.112 4.752 4.640 -0.000 0.000 0.232 52 D C 0.190 176.502 176.300 0.020 0.000 1.071 52 D CA -0.504 53.516 54.000 0.033 0.000 0.832 52 D CB 0.639 41.448 40.800 0.014 0.000 1.086 52 D HN 0.210 nan 8.370 nan 0.000 0.504 53 N N 2.438 121.137 118.700 -0.002 0.000 2.275 53 N HA -0.049 4.690 4.740 -0.000 0.000 0.236 53 N C 1.058 176.560 175.510 -0.014 0.000 1.154 53 N CA 0.052 53.096 53.050 -0.010 0.000 0.866 53 N CB 0.512 38.989 38.487 -0.017 0.000 1.093 53 N HN 0.427 nan 8.380 nan 0.000 0.515 54 T N -2.518 112.027 114.554 -0.015 0.000 2.881 54 T HA -0.036 4.314 4.350 -0.000 0.000 0.270 54 T C 1.088 175.779 174.700 -0.016 0.000 1.068 54 T CA 0.989 63.078 62.100 -0.019 0.000 1.131 54 T CB -0.010 68.843 68.868 -0.026 0.000 0.871 54 T HN 0.160 nan 8.240 nan 0.000 0.479 55 A N 0.400 123.213 122.820 -0.012 0.000 2.959 55 A HA 0.736 5.056 4.320 -0.000 0.000 0.280 55 A C 0.996 178.574 177.584 -0.010 0.000 0.953 55 A CA -0.049 51.983 52.037 -0.010 0.000 1.047 55 A CB -0.500 18.496 19.000 -0.007 0.000 1.147 55 A HN 1.278 nan 8.150 nan 0.000 0.489 56 G N -1.030 107.761 108.800 -0.015 0.000 2.698 56 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.233 56 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.233 56 G C 0.819 175.702 174.900 -0.027 0.000 1.352 56 G CA -0.263 44.824 45.100 -0.022 0.000 0.879 56 G HN 0.902 nan 8.290 nan 0.000 0.567 57 c N 0.212 118.784 118.600 -0.047 0.000 2.466 57 c HA 0.124 4.694 4.570 -0.000 0.000 0.283 57 c C 2.976 177.034 174.090 -0.053 0.000 1.472 57 c CA 1.515 57.799 56.329 -0.076 0.000 1.765 57 c CB -1.771 40.663 42.510 -0.127 0.000 1.724 57 c HN 0.830 nan 8.230 nan 0.000 0.560 58 T N 1.433 115.977 114.554 -0.017 0.000 2.821 58 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 58 T C 1.881 176.609 174.700 0.046 0.000 1.046 58 T CA 1.908 64.017 62.100 0.015 0.000 1.139 58 T CB -0.255 68.623 68.868 0.016 0.000 0.871 58 T HN 0.770 nan 8.240 nan 0.000 0.454 59 S N 1.228 116.951 115.700 0.038 0.000 2.607 59 S HA 0.324 4.794 4.470 -0.000 0.000 0.224 59 S C 2.012 176.696 174.600 0.140 0.000 0.969 59 S CA 0.331 58.570 58.200 0.065 0.000 0.927 59 S CB -0.250 62.962 63.200 0.021 0.000 0.772 59 S HN 0.459 nan 8.310 nan 0.000 0.533 60 A N 1.397 124.292 122.820 0.125 0.000 2.167 60 A HA 0.517 4.837 4.320 -0.000 0.000 0.214 60 A C 1.565 179.321 177.584 0.286 0.000 1.151 60 A CA 0.547 52.687 52.037 0.171 0.000 0.735 60 A CB -1.203 17.811 19.000 0.023 0.000 0.802 60 A HN 1.339 nan 8.150 nan 0.000 0.467 61 G N -0.610 108.372 108.800 0.303 0.000 2.698 61 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.233 61 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.233 61 G C -2.356 172.689 174.900 0.241 0.000 1.352 61 G CA -0.240 45.032 45.100 0.285 0.000 0.879 61 G HN 0.472 nan 8.290 nan 0.000 0.567 62 P HA 0.195 nan 4.420 nan 0.000 0.286 62 P C -0.028 177.123 177.300 -0.248 0.000 1.293 62 P CA -0.226 62.813 63.100 -0.102 0.000 0.770 62 P CB 0.257 31.857 31.700 -0.167 0.000 1.206 63 H N -1.027 117.715 119.070 -0.547 0.000 2.815 63 H HA 0.059 4.615 4.556 -0.000 0.000 0.350 63 H C 0.129 175.259 175.328 -0.331 0.000 1.080 63 H CA -0.557 55.144 56.048 -0.578 0.000 1.433 63 H CB 0.001 29.514 29.762 -0.414 0.000 1.432 63 H HN 0.353 nan 8.280 nan 0.000 0.592 64 F N 3.343 123.162 119.950 -0.219 0.000 2.571 64 F HA -0.094 4.433 4.527 -0.000 0.000 0.390 64 F C 0.257 175.927 175.800 -0.216 0.000 1.043 64 F CA -0.094 57.776 58.000 -0.216 0.000 1.164 64 F CB 0.095 39.008 39.000 -0.145 0.000 1.049 64 F HN 0.551 nan 8.300 nan 0.000 0.552 65 N N 8.227 126.671 118.700 -0.427 0.000 2.726 65 N HA 0.268 5.008 4.740 -0.000 0.000 0.253 65 N C -1.954 173.267 175.510 -0.480 0.000 1.530 65 N CA -1.524 51.231 53.050 -0.491 0.000 0.772 65 N CB 0.692 38.903 38.487 -0.461 0.000 1.220 65 N HN 0.245 nan 8.380 nan 0.000 0.508 66 P HA -0.072 nan 4.420 nan 0.000 0.219 66 P C 0.920 177.997 177.300 -0.372 0.000 1.150 66 P CA 0.502 63.249 63.100 -0.589 0.000 0.814 66 P CB 0.580 31.655 31.700 -1.042 0.000 0.787 67 L N -0.136 120.890 121.223 -0.328 0.000 2.554 67 L HA 0.107 4.447 4.340 -0.000 0.000 0.226 67 L C 0.731 177.543 176.870 -0.097 0.000 1.137 67 L CA 0.709 55.455 54.840 -0.157 0.000 0.863 67 L CB -1.236 40.753 42.059 -0.116 0.000 0.985 67 L HN -0.076 nan 8.230 nan 0.000 0.451 68 S N -0.450 115.184 115.700 -0.111 0.000 3.682 68 S HA -0.216 4.254 4.470 -0.000 0.000 0.354 68 S C 0.634 175.231 174.600 -0.005 0.000 1.034 68 S CA 0.565 58.731 58.200 -0.056 0.000 1.084 68 S CB -1.422 61.751 63.200 -0.045 0.000 0.903 68 S HN 0.502 nan 8.310 nan 0.000 0.470 69 R N 0.136 120.657 120.500 0.035 0.000 2.691 69 R HA 0.607 4.947 4.340 -0.000 0.000 0.259 69 R C 0.036 176.400 176.300 0.106 0.000 1.048 69 R CA -1.053 55.073 56.100 0.043 0.000 1.086 69 R CB 0.527 30.827 30.300 0.001 0.000 1.166 69 R HN -0.047 nan 8.270 nan 0.000 0.526 70 K N 0.612 121.007 120.400 -0.009 0.000 2.138 70 K HA 0.104 4.424 4.320 -0.000 0.000 0.251 70 K C -0.210 176.148 176.600 -0.403 0.000 1.015 70 K CA -0.244 56.003 56.287 -0.066 0.000 0.917 70 K CB 0.180 32.650 32.500 -0.050 0.000 1.021 70 K HN 0.406 nan 8.250 nan 0.000 0.485 71 H N -0.845 117.835 119.070 -0.649 0.000 2.836 71 H HA 0.429 4.985 4.556 -0.000 0.000 0.368 71 H C 0.397 175.502 175.328 -0.372 0.000 1.164 71 H CA 1.524 57.071 56.048 -0.835 0.000 1.425 71 H CB 0.352 29.870 29.762 -0.406 0.000 1.414 71 H HN 0.607 nan 8.280 nan 0.000 0.614 72 G N 0.649 108.752 108.800 -1.163 0.000 2.489 72 G HA2 0.458 4.418 3.960 -0.000 0.000 0.305 72 G HA3 0.458 4.418 3.960 -0.000 0.000 0.305 72 G C -0.593 174.005 174.900 -0.504 0.000 1.311 72 G CA -0.433 44.288 45.100 -0.632 0.000 0.813 72 G HN 0.875 nan 8.290 nan 0.000 0.480 73 G N -0.676 107.988 108.800 -0.226 0.000 2.477 73 G HA2 0.610 4.569 3.960 -0.000 0.000 0.304 73 G HA3 0.610 4.569 3.960 -0.000 0.000 0.304 73 G C -0.838 174.025 174.900 -0.063 0.000 1.175 73 G CA -0.799 44.241 45.100 -0.100 0.000 0.907 73 G HN 0.392 nan 8.290 nan 0.000 0.509 74 P HA -0.085 nan 4.420 nan 0.000 0.220 74 P C 1.149 178.454 177.300 0.007 0.000 1.148 74 P CA 1.140 64.253 63.100 0.021 0.000 0.803 74 P CB 0.348 32.086 31.700 0.063 0.000 0.782 75 K N -0.770 119.630 120.400 -0.000 0.000 2.228 75 K HA 0.003 4.323 4.320 -0.000 0.000 0.202 75 K C 0.500 177.090 176.600 -0.018 0.000 1.051 75 K CA 0.357 56.642 56.287 -0.003 0.000 0.960 75 K CB -0.241 32.258 32.500 -0.002 0.000 0.743 75 K HN 0.204 nan 8.250 nan 0.000 0.458 76 D N 1.119 121.497 120.400 -0.037 0.000 2.362 76 D HA 0.009 4.648 4.640 -0.000 0.000 0.242 76 D C 0.842 177.113 176.300 -0.048 0.000 1.132 76 D CA 0.223 54.193 54.000 -0.050 0.000 0.907 76 D CB 1.080 41.832 40.800 -0.080 0.000 1.195 76 D HN 0.061 nan 8.370 nan 0.000 0.429 77 E N 0.220 120.395 120.200 -0.042 0.000 2.086 77 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 77 E C 0.226 176.796 176.600 -0.050 0.000 0.975 77 E CA 0.442 56.821 56.400 -0.036 0.000 0.813 77 E CB 0.195 29.880 29.700 -0.026 0.000 0.768 77 E HN 0.275 nan 8.360 nan 0.000 0.457 78 E N 1.640 121.802 120.200 -0.063 0.000 1.944 78 E HA 0.060 4.409 4.350 -0.000 0.000 0.272 78 E C -0.751 175.770 176.600 -0.131 0.000 1.195 78 E CA -0.048 56.305 56.400 -0.079 0.000 0.926 78 E CB -0.072 29.585 29.700 -0.071 0.000 1.051 78 E HN 0.107 nan 8.360 nan 0.000 0.404 79 R N 1.562 121.983 120.500 -0.133 0.000 2.741 79 R HA 0.407 4.747 4.340 -0.000 0.000 0.276 79 R C -1.096 175.141 176.300 -0.104 0.000 1.028 79 R CA -0.833 55.141 56.100 -0.209 0.000 0.865 79 R CB 0.368 30.556 30.300 -0.186 0.000 1.268 79 R HN 0.363 nan 8.270 nan 0.000 0.475 80 H N -0.236 118.779 119.070 -0.092 0.000 2.562 80 H HA 0.167 4.723 4.556 -0.000 0.000 0.352 80 H C 0.808 176.069 175.328 -0.111 0.000 1.125 80 H CA -0.586 55.406 56.048 -0.094 0.000 1.379 80 H CB 1.649 31.407 29.762 -0.006 0.000 1.464 80 H HN 0.291 nan 8.280 nan 0.000 0.563 81 V N 2.704 122.576 119.914 -0.069 0.000 2.392 81 V HA -0.217 3.903 4.120 -0.000 0.000 0.249 81 V C 2.214 178.334 176.094 0.044 0.000 1.059 81 V CA 2.324 64.569 62.300 -0.091 0.000 1.051 81 V CB -0.603 31.021 31.823 -0.332 0.000 0.658 81 V HN 1.062 nan 8.190 nan 0.000 0.455 82 G N -0.780 108.072 108.800 0.087 0.000 3.026 82 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.208 82 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.208 82 G C 0.114 175.073 174.900 0.098 0.000 1.169 82 G CA -0.159 45.020 45.100 0.131 0.000 0.788 82 G HN 0.442 nan 8.290 nan 0.000 0.533 83 D N 1.056 121.513 120.400 0.096 0.000 2.383 83 D HA 0.155 4.795 4.640 -0.000 0.000 0.245 83 D C 1.109 177.499 176.300 0.150 0.000 1.263 83 D CA 0.034 54.103 54.000 0.116 0.000 0.936 83 D CB 1.113 41.886 40.800 -0.044 0.000 1.053 83 D HN 0.147 nan 8.370 nan 0.000 0.507 84 L N 1.304 122.662 121.223 0.225 0.000 2.685 84 L HA 0.218 4.558 4.340 -0.000 0.000 0.233 84 L C 1.601 178.626 176.870 0.258 0.000 1.173 84 L CA -0.279 54.695 54.840 0.224 0.000 0.961 84 L CB -0.365 41.836 42.059 0.236 0.000 1.217 84 L HN 0.512 nan 8.230 nan 0.000 0.478 85 G N 1.177 110.127 108.800 0.250 0.000 2.531 85 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.274 85 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.274 85 G C -0.116 174.902 174.900 0.195 0.000 1.159 85 G CA -0.304 44.918 45.100 0.204 0.000 0.969 85 G HN 0.347 nan 8.290 nan 0.000 0.554 86 N N 0.190 118.966 118.700 0.126 0.000 2.238 86 N HA 0.583 5.323 4.740 -0.000 0.000 0.302 86 N C -0.082 175.427 175.510 -0.002 0.000 1.072 86 N CA 0.230 53.328 53.050 0.080 0.000 0.792 86 N CB 2.452 40.972 38.487 0.055 0.000 1.425 86 N HN 1.137 nan 8.380 nan 0.000 0.478 87 V N -1.036 118.845 119.914 -0.055 0.000 2.850 87 V HA 0.700 4.820 4.120 -0.000 0.000 0.315 87 V C 0.181 176.245 176.094 -0.051 0.000 1.064 87 V CA -0.465 61.745 62.300 -0.150 0.000 0.979 87 V CB 1.642 33.243 31.823 -0.369 0.000 1.039 87 V HN 0.534 nan 8.190 nan 0.000 0.452 88 T N 2.938 117.461 114.554 -0.053 0.000 2.770 88 T HA 0.736 5.086 4.350 -0.000 0.000 0.283 88 T C 0.015 174.716 174.700 0.003 0.000 0.988 88 T CA 0.065 62.152 62.100 -0.021 0.000 0.957 88 T CB 1.180 70.032 68.868 -0.028 0.000 0.930 88 T HN 1.285 nan 8.240 nan 0.000 0.443 89 A N 3.714 126.563 122.820 0.047 0.000 2.274 89 A HA 0.610 4.930 4.320 -0.000 0.000 0.309 89 A C 0.387 177.988 177.584 0.029 0.000 1.226 89 A CA -0.909 51.163 52.037 0.058 0.000 0.853 89 A CB 0.226 19.312 19.000 0.143 0.000 1.146 89 A HN 0.861 nan 8.150 nan 0.000 0.518 90 D N 1.922 122.331 120.400 0.016 0.000 2.414 90 D HA 0.046 4.686 4.640 -0.000 0.000 0.259 90 D C 1.223 177.531 176.300 0.014 0.000 1.269 90 D CA -0.060 53.946 54.000 0.009 0.000 1.028 90 D CB 0.392 41.194 40.800 0.003 0.000 1.093 90 D HN 0.558 nan 8.370 nan 0.000 0.545 91 K N -0.769 119.636 120.400 0.009 0.000 2.160 91 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 91 K C 0.493 177.100 176.600 0.012 0.000 1.047 91 K CA 1.532 57.825 56.287 0.010 0.000 0.930 91 K CB -0.313 32.191 32.500 0.006 0.000 0.720 91 K HN 0.257 nan 8.250 nan 0.000 0.450 92 D N 0.359 120.764 120.400 0.010 0.000 2.349 92 D HA 0.039 4.679 4.640 -0.000 0.000 0.224 92 D C 0.910 177.216 176.300 0.010 0.000 1.029 92 D CA 1.027 55.032 54.000 0.008 0.000 0.879 92 D CB 0.518 41.320 40.800 0.004 0.000 0.906 92 D HN 0.601 nan 8.370 nan 0.000 0.528 93 G N 0.484 109.295 108.800 0.018 0.000 2.143 93 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.249 93 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.249 93 G C 0.305 175.212 174.900 0.011 0.000 0.981 93 G CA 0.182 45.296 45.100 0.023 0.000 0.665 93 G HN 0.290 nan 8.290 nan 0.000 0.528 94 V N 0.580 120.498 119.914 0.006 0.000 2.427 94 V HA 0.784 4.904 4.120 -0.000 0.000 0.286 94 V C 0.557 176.646 176.094 -0.008 0.000 1.034 94 V CA -0.132 62.164 62.300 -0.005 0.000 0.893 94 V CB 1.653 33.472 31.823 -0.006 0.000 0.982 94 V HN 1.170 nan 8.190 nan 0.000 0.452 95 A N 3.288 126.094 122.820 -0.024 0.000 2.291 95 A HA 0.655 4.975 4.320 -0.000 0.000 0.311 95 A C -0.694 176.855 177.584 -0.059 0.000 1.224 95 A CA -0.634 51.378 52.037 -0.041 0.000 0.821 95 A CB 0.465 19.430 19.000 -0.058 0.000 1.172 95 A HN 0.744 nan 8.150 nan 0.000 0.494 96 D N 2.568 122.942 120.400 -0.044 0.000 2.411 96 D HA 0.340 4.980 4.640 -0.000 0.000 0.225 96 D C 0.025 176.296 176.300 -0.048 0.000 1.156 96 D CA 0.243 54.224 54.000 -0.030 0.000 0.874 96 D CB 1.184 41.979 40.800 -0.009 0.000 1.034 96 D HN 0.196 nan 8.370 nan 0.000 0.502 97 V N 1.716 121.586 119.914 -0.073 0.000 2.530 97 V HA 0.379 4.499 4.120 -0.000 0.000 0.282 97 V C 0.686 176.793 176.094 0.022 0.000 1.048 97 V CA -0.076 62.162 62.300 -0.104 0.000 0.997 97 V CB 1.381 33.068 31.823 -0.228 0.000 0.987 97 V HN 0.502 nan 8.190 nan 0.000 0.477 98 S N 5.677 121.391 115.700 0.023 0.000 2.387 98 S HA 0.587 5.057 4.470 -0.000 0.000 0.211 98 S C -0.986 173.648 174.600 0.057 0.000 1.055 98 S CA -0.475 57.773 58.200 0.080 0.000 1.133 98 S CB -0.041 63.183 63.200 0.041 0.000 1.235 98 S HN 0.534 nan 8.310 nan 0.000 0.425 99 I N 2.299 122.924 120.570 0.093 0.000 2.957 99 I HA 0.622 4.792 4.170 -0.000 0.000 0.310 99 I C -0.221 175.960 176.117 0.107 0.000 1.063 99 I CA -0.855 60.500 61.300 0.091 0.000 1.033 99 I CB 2.273 40.346 38.000 0.121 0.000 1.230 99 I HN 0.500 nan 8.210 nan 0.000 0.447 100 E N 2.305 122.561 120.200 0.092 0.000 2.278 100 E HA 0.402 4.752 4.350 -0.000 0.000 0.272 100 E C -1.983 174.673 176.600 0.095 0.000 0.890 100 E CA -0.493 55.962 56.400 0.092 0.000 0.770 100 E CB 2.212 31.946 29.700 0.057 0.000 1.212 100 E HN 0.613 nan 8.360 nan 0.000 0.415 101 D N 1.474 121.942 120.400 0.114 0.000 2.819 101 D HA 0.343 4.983 4.640 -0.000 0.000 0.232 101 D C -0.702 175.658 176.300 0.099 0.000 1.160 101 D CA -0.467 53.597 54.000 0.107 0.000 0.858 101 D CB 1.956 42.837 40.800 0.134 0.000 1.610 101 D HN 0.205 nan 8.370 nan 0.000 0.481 102 S N 1.347 117.093 115.700 0.077 0.000 2.602 102 S HA 0.140 4.610 4.470 -0.000 0.000 0.240 102 S C 0.870 175.508 174.600 0.063 0.000 0.992 102 S CA -0.297 57.943 58.200 0.067 0.000 0.971 102 S CB 0.662 63.891 63.200 0.049 0.000 0.855 102 S HN 0.397 nan 8.310 nan 0.000 0.481 103 V N 1.419 121.376 119.914 0.071 0.000 3.048 103 V HA 0.309 4.429 4.120 -0.000 0.000 0.241 103 V C 0.789 176.934 176.094 0.085 0.000 1.129 103 V CA 0.160 62.498 62.300 0.062 0.000 1.128 103 V CB -0.088 31.761 31.823 0.044 0.000 0.849 103 V HN 0.543 nan 8.190 nan 0.000 0.475 104 I N -1.308 119.328 120.570 0.110 0.000 2.662 104 I HA 0.662 4.832 4.170 -0.000 0.000 0.291 104 I C -0.038 176.154 176.117 0.126 0.000 1.046 104 I CA 0.270 61.652 61.300 0.137 0.000 1.361 104 I CB 1.406 39.503 38.000 0.162 0.000 1.429 104 I HN 0.060 nan 8.210 nan 0.000 0.558 105 S N 3.356 119.128 115.700 0.120 0.000 2.588 105 S HA 0.559 5.029 4.470 -0.000 0.000 0.275 105 S C 0.022 174.653 174.600 0.051 0.000 1.130 105 S CA -0.867 57.388 58.200 0.092 0.000 0.855 105 S CB 1.771 65.023 63.200 0.087 0.000 1.116 105 S HN 0.722 nan 8.310 nan 0.000 0.472 106 L N 2.464 123.708 121.223 0.034 0.000 2.628 106 L HA 0.333 4.673 4.340 -0.000 0.000 0.229 106 L C 0.504 177.373 176.870 -0.002 0.000 1.137 106 L CA -0.038 54.795 54.840 -0.011 0.000 0.909 106 L CB -0.187 41.874 42.059 0.003 0.000 1.137 106 L HN 0.701 nan 8.230 nan 0.000 0.470 107 S N -1.626 114.086 115.700 0.020 0.000 2.688 107 S HA 0.848 5.318 4.470 -0.000 0.000 0.275 107 S C -0.139 174.477 174.600 0.026 0.000 1.175 107 S CA -0.173 58.038 58.200 0.017 0.000 0.818 107 S CB 2.140 65.350 63.200 0.016 0.000 1.157 107 S HN 0.282 nan 8.310 nan 0.000 0.482 108 G N 0.853 109.661 108.800 0.013 0.000 2.757 108 G HA2 -0.081 3.878 3.960 -0.000 0.000 0.638 108 G HA3 -0.081 3.878 3.960 -0.000 0.000 0.638 108 G C -0.052 174.850 174.900 0.003 0.000 1.344 108 G CA 0.346 45.444 45.100 -0.003 0.000 0.855 108 G HN 0.948 nan 8.290 nan 0.000 0.537 109 D N -0.613 119.754 120.400 -0.055 0.000 2.265 109 D HA -0.051 4.589 4.640 -0.000 0.000 0.208 109 D C 1.547 177.929 176.300 0.138 0.000 0.977 109 D CA 1.597 55.571 54.000 -0.042 0.000 0.871 109 D CB -0.139 40.547 40.800 -0.189 0.000 0.925 109 D HN 0.604 nan 8.370 nan 0.000 0.485 110 H N -0.883 118.249 119.070 0.104 0.000 2.481 110 H HA 0.263 4.819 4.556 -0.000 0.000 0.273 110 H C 0.035 175.503 175.328 0.233 0.000 1.145 110 H CA -0.613 55.561 56.048 0.209 0.000 0.964 110 H CB 0.533 30.377 29.762 0.137 0.000 1.722 110 H HN -0.111 nan 8.280 nan 0.000 0.573 111 S N 1.299 117.122 115.700 0.205 0.000 2.573 111 S HA 0.032 4.502 4.470 -0.000 0.000 0.277 111 S C 1.533 176.117 174.600 -0.026 0.000 1.346 111 S CA -0.553 57.695 58.200 0.080 0.000 1.034 111 S CB 0.419 63.625 63.200 0.010 0.000 0.879 111 S HN 0.592 nan 8.310 nan 0.000 0.528 112 I N 1.901 122.414 120.570 -0.094 0.000 3.883 112 I HA 0.341 4.511 4.170 -0.000 0.000 0.326 112 I C -0.074 175.868 176.117 -0.291 0.000 1.283 112 I CA -0.440 60.706 61.300 -0.256 0.000 1.161 112 I CB -0.066 37.819 38.000 -0.192 0.000 1.012 112 I HN 0.347 nan 8.210 nan 0.000 0.421 113 I N 3.774 124.213 120.570 -0.218 0.000 2.683 113 I HA 0.086 4.256 4.170 -0.000 0.000 0.286 113 I C 1.544 177.559 176.117 -0.170 0.000 1.175 113 I CA 1.390 62.575 61.300 -0.192 0.000 1.429 113 I CB -0.199 37.726 38.000 -0.125 0.000 1.371 113 I HN 0.612 nan 8.210 nan 0.000 0.569 114 G N 6.158 114.867 108.800 -0.153 0.000 2.176 114 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.253 114 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.253 114 G C 0.630 175.455 174.900 -0.126 0.000 0.979 114 G CA -0.123 44.908 45.100 -0.114 0.000 0.641 114 G HN 0.586 nan 8.290 nan 0.000 0.530 115 R N -0.497 119.887 120.500 -0.193 0.000 2.730 115 R HA 0.706 5.046 4.340 -0.000 0.000 0.228 115 R C -0.420 175.802 176.300 -0.129 0.000 1.312 115 R CA -0.199 55.780 56.100 -0.202 0.000 1.093 115 R CB 0.538 30.605 30.300 -0.387 0.000 1.583 115 R HN 0.124 nan 8.270 nan 0.000 0.535 116 T N 1.570 116.074 114.554 -0.083 0.000 2.807 116 T HA 0.310 4.660 4.350 -0.000 0.000 0.279 116 T C -1.020 173.661 174.700 -0.030 0.000 0.993 116 T CA -0.617 61.455 62.100 -0.047 0.000 0.970 116 T CB 1.230 70.083 68.868 -0.026 0.000 0.950 116 T HN 0.142 nan 8.240 nan 0.000 0.441 117 L N 5.103 126.294 121.223 -0.053 0.000 2.276 117 L HA 0.704 5.044 4.340 -0.000 0.000 0.286 117 L C -0.988 175.816 176.870 -0.110 0.000 1.061 117 L CA -0.191 54.598 54.840 -0.086 0.000 0.807 117 L CB 0.791 42.821 42.059 -0.049 0.000 1.177 117 L HN 0.440 nan 8.230 nan 0.000 0.429 118 V N 5.644 125.478 119.914 -0.134 0.000 2.656 118 V HA 0.501 4.621 4.120 -0.000 0.000 0.307 118 V C -0.656 175.390 176.094 -0.079 0.000 1.051 118 V CA -0.806 61.395 62.300 -0.166 0.000 0.893 118 V CB 1.960 33.572 31.823 -0.352 0.000 0.999 118 V HN 0.557 nan 8.190 nan 0.000 0.426 119 V N 4.807 124.695 119.914 -0.042 0.000 2.398 119 V HA 0.561 4.681 4.120 -0.000 0.000 0.286 119 V C -0.202 175.862 176.094 -0.051 0.000 1.026 119 V CA -0.192 62.171 62.300 0.105 0.000 0.868 119 V CB 1.240 33.141 31.823 0.130 0.000 0.982 119 V HN 0.914 nan 8.190 nan 0.000 0.443 120 H N 3.531 122.665 119.070 0.105 0.000 2.500 120 H HA 0.291 4.847 4.556 -0.000 0.000 0.351 120 H C 0.673 176.090 175.328 0.148 0.000 1.281 120 H CA 0.124 56.252 56.048 0.134 0.000 1.368 120 H CB 1.812 31.700 29.762 0.211 0.000 1.616 120 H HN 0.827 nan 8.280 nan 0.000 0.591 121 E N 1.087 121.472 120.200 0.308 0.000 2.016 121 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 121 E C -0.210 176.610 176.600 0.366 0.000 0.985 121 E CA 0.939 57.491 56.400 0.254 0.000 0.802 121 E CB 0.323 30.130 29.700 0.179 0.000 0.762 121 E HN 0.415 nan 8.360 nan 0.000 0.448 122 K N -0.053 120.512 120.400 0.276 0.000 2.177 122 K HA 0.516 4.836 4.320 -0.000 0.000 0.238 122 K C -0.466 176.218 176.600 0.140 0.000 1.015 122 K CA -0.496 55.891 56.287 0.165 0.000 0.922 122 K CB 1.431 33.995 32.500 0.107 0.000 1.127 122 K HN 0.092 nan 8.250 nan 0.000 0.469 123 A N 0.933 123.777 122.820 0.040 0.000 2.351 123 A HA 0.066 4.386 4.320 -0.000 0.000 0.257 123 A C -0.437 177.198 177.584 0.084 0.000 1.087 123 A CA -0.185 51.871 52.037 0.032 0.000 0.798 123 A CB 0.262 19.251 19.000 -0.018 0.000 1.033 123 A HN 0.683 nan 8.150 nan 0.000 0.488 124 D N 0.508 120.983 120.400 0.124 0.000 2.295 124 D HA 0.199 4.839 4.640 -0.000 0.000 0.248 124 D C 0.142 176.524 176.300 0.137 0.000 1.154 124 D CA -0.267 53.842 54.000 0.182 0.000 0.857 124 D CB 1.106 42.098 40.800 0.320 0.000 1.117 124 D HN 0.499 nan 8.370 nan 0.000 0.468 125 D N 4.025 124.497 120.400 0.120 0.000 2.336 125 D HA -0.064 4.576 4.640 -0.000 0.000 0.229 125 D C 1.088 177.441 176.300 0.088 0.000 1.061 125 D CA -0.091 53.959 54.000 0.083 0.000 0.875 125 D CB -0.543 40.292 40.800 0.059 0.000 0.904 125 D HN 0.559 nan 8.370 nan 0.000 0.525 126 L N -1.223 120.082 121.223 0.136 0.000 4.040 126 L HA -0.231 4.109 4.340 -0.000 0.000 0.410 126 L C 1.296 178.167 176.870 0.002 0.000 1.187 126 L CA 0.182 55.052 54.840 0.050 0.000 0.956 126 L CB -2.308 39.756 42.059 0.009 0.000 2.022 126 L HN 0.416 nan 8.230 nan 0.000 0.897 127 G N -0.787 108.101 108.800 0.146 0.000 2.155 127 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.257 127 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.257 127 G C 0.504 175.422 174.900 0.031 0.000 0.983 127 G CA 0.664 45.829 45.100 0.109 0.000 0.676 127 G HN 0.340 nan 8.290 nan 0.000 0.528 128 K N 0.320 120.736 120.400 0.027 0.000 3.010 128 K HA 0.389 4.709 4.320 -0.000 0.000 0.211 128 K C 1.706 178.315 176.600 0.016 0.000 1.146 128 K CA 0.308 56.602 56.287 0.011 0.000 1.070 128 K CB 0.569 33.070 32.500 0.002 0.000 0.908 128 K HN 0.304 nan 8.250 nan 0.000 0.463 129 G N -0.032 108.781 108.800 0.022 0.000 2.494 129 G HA2 0.064 4.024 3.960 -0.000 0.000 0.216 129 G HA3 0.064 4.024 3.960 -0.000 0.000 0.216 129 G C 0.970 175.876 174.900 0.010 0.000 1.140 129 G CA 0.644 45.754 45.100 0.017 0.000 0.801 129 G HN 0.454 nan 8.290 nan 0.000 0.536 130 G N -0.404 108.401 108.800 0.007 0.000 2.179 130 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 130 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 130 G C 0.010 174.911 174.900 0.002 0.000 0.990 130 G CA 0.352 45.455 45.100 0.004 0.000 0.646 130 G HN 1.075 nan 8.290 nan 0.000 0.517 131 N N -0.974 117.728 118.700 0.003 0.000 2.509 131 N HA 0.567 5.307 4.740 -0.000 0.000 0.280 131 N C 0.590 176.098 175.510 -0.003 0.000 1.306 131 N CA -0.271 52.779 53.050 -0.000 0.000 0.782 131 N CB 1.012 39.498 38.487 -0.001 0.000 1.493 131 N HN 0.036 nan 8.380 nan 0.000 0.498 132 E N -0.470 119.727 120.200 -0.005 0.000 2.110 132 E HA -0.280 4.070 4.350 -0.000 0.000 0.193 132 E C 0.942 177.532 176.600 -0.017 0.000 0.988 132 E CA 1.174 57.569 56.400 -0.008 0.000 0.804 132 E CB 0.090 29.785 29.700 -0.008 0.000 0.745 132 E HN 0.682 nan 8.360 nan 0.000 0.458 133 E N 0.182 120.369 120.200 -0.021 0.000 2.153 133 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 133 E C 1.869 178.436 176.600 -0.056 0.000 0.988 133 E CA 1.262 57.638 56.400 -0.040 0.000 0.811 133 E CB -0.337 29.344 29.700 -0.031 0.000 0.746 133 E HN 0.150 nan 8.360 nan 0.000 0.466 134 S N -1.124 114.561 115.700 -0.025 0.000 2.406 134 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 134 S C 1.922 176.538 174.600 0.028 0.000 1.020 134 S CA 1.718 59.916 58.200 -0.003 0.000 0.965 134 S CB -0.596 62.617 63.200 0.023 0.000 0.798 134 S HN 0.585 nan 8.310 nan 0.000 0.488 135 T N -1.503 113.059 114.554 0.013 0.000 3.085 135 T HA 0.182 4.532 4.350 -0.000 0.000 0.263 135 T C 1.478 176.204 174.700 0.044 0.000 1.127 135 T CA 0.569 62.688 62.100 0.032 0.000 1.103 135 T CB -0.086 68.789 68.868 0.011 0.000 0.921 135 T HN 0.405 nan 8.240 nan 0.000 0.510 136 K N 0.662 121.042 120.400 -0.033 0.000 2.286 136 K HA 0.126 4.446 4.320 -0.000 0.000 0.203 136 K C 2.257 178.659 176.600 -0.331 0.000 1.078 136 K CA 1.122 57.370 56.287 -0.065 0.000 0.957 136 K CB 0.404 32.849 32.500 -0.091 0.000 1.018 136 K HN 0.448 nan 8.250 nan 0.000 0.484 137 T N -3.164 111.124 114.554 -0.444 0.000 3.003 137 T HA 0.218 4.568 4.350 -0.000 0.000 0.261 137 T C 1.250 175.565 174.700 -0.642 0.000 1.003 137 T CA 0.446 62.159 62.100 -0.646 0.000 0.917 137 T CB 0.948 69.596 68.868 -0.368 0.000 1.084 137 T HN 0.309 nan 8.240 nan 0.000 0.522 138 G N 2.730 111.242 108.800 -0.480 0.000 2.168 138 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.257 138 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.257 138 G C 0.351 175.226 174.900 -0.043 0.000 0.997 138 G CA 0.109 45.142 45.100 -0.113 0.000 0.708 138 G HN 0.671 nan 8.290 nan 0.000 0.520 139 N N -2.265 116.383 118.700 -0.085 0.000 2.735 139 N HA -0.270 4.470 4.740 -0.000 0.000 0.248 139 N C 1.428 176.935 175.510 -0.005 0.000 1.083 139 N CA 1.471 54.502 53.050 -0.032 0.000 0.703 139 N CB -1.359 37.128 38.487 -0.001 0.000 1.005 139 N HN 1.507 nan 8.380 nan 0.000 0.550 140 A N -0.251 122.540 122.820 -0.049 0.000 2.119 140 A HA 0.385 4.705 4.320 -0.000 0.000 0.216 140 A C 1.660 179.300 177.584 0.094 0.000 1.152 140 A CA 1.913 53.935 52.037 -0.025 0.000 0.708 140 A CB -0.201 18.629 19.000 -0.284 0.000 0.805 140 A HN 1.245 nan 8.150 nan 0.000 0.460 141 G N -0.767 108.089 108.800 0.094 0.000 2.512 141 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.254 141 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.254 141 G C 0.428 175.508 174.900 0.300 0.000 1.199 141 G CA 0.194 45.394 45.100 0.167 0.000 0.941 141 G HN 1.343 nan 8.290 nan 0.000 0.569 142 S N 0.230 116.062 115.700 0.219 0.000 2.573 142 S HA 0.417 4.887 4.470 -0.000 0.000 0.277 142 S C 0.857 175.538 174.600 0.135 0.000 1.346 142 S CA 0.445 58.742 58.200 0.163 0.000 1.034 142 S CB 0.109 63.363 63.200 0.091 0.000 0.879 142 S HN 0.627 nan 8.310 nan 0.000 0.528 143 R N 4.550 125.042 120.500 -0.014 0.000 2.235 143 R HA 0.275 4.615 4.340 -0.000 0.000 0.338 143 R C 0.824 177.045 176.300 -0.131 0.000 1.087 143 R CA -0.285 55.683 56.100 -0.219 0.000 0.948 143 R CB 0.322 30.478 30.300 -0.240 0.000 1.099 143 R HN 0.654 nan 8.270 nan 0.000 0.483 144 L N 1.254 122.403 121.223 -0.123 0.000 2.109 144 L HA 0.096 4.436 4.340 -0.000 0.000 0.207 144 L C 0.959 177.776 176.870 -0.089 0.000 1.086 144 L CA 0.836 55.624 54.840 -0.086 0.000 0.760 144 L CB -0.129 41.873 42.059 -0.094 0.000 0.910 144 L HN 0.589 nan 8.230 nan 0.000 0.437 145 A N -1.189 121.567 122.820 -0.108 0.000 2.612 145 A HA 0.627 4.947 4.320 -0.000 0.000 0.293 145 A C -1.111 176.415 177.584 -0.097 0.000 1.075 145 A CA -0.489 51.498 52.037 -0.083 0.000 0.680 145 A CB 1.327 20.292 19.000 -0.058 0.000 1.279 145 A HN 0.262 nan 8.150 nan 0.000 0.411 146 c N -1.161 117.393 118.600 -0.077 0.000 3.320 146 c HA 1.052 5.622 4.570 -0.000 0.000 0.335 146 c C 0.029 174.090 174.090 -0.048 0.000 1.430 146 c CA -0.147 56.133 56.329 -0.081 0.000 1.271 146 c CB 1.201 43.636 42.510 -0.125 0.000 1.609 146 c HN 2.482 nan 8.230 nan 0.000 0.457 147 G N -0.034 108.742 108.800 -0.041 0.000 2.702 147 G HA2 0.594 4.554 3.960 -0.000 0.000 0.296 147 G HA3 0.594 4.554 3.960 -0.000 0.000 0.296 147 G C -1.482 173.401 174.900 -0.029 0.000 1.463 147 G CA -0.457 44.628 45.100 -0.025 0.000 0.890 147 G HN 1.286 nan 8.290 nan 0.000 0.534 148 V N 2.088 121.983 119.914 -0.031 0.000 2.637 148 V HA 0.199 4.319 4.120 -0.000 0.000 0.296 148 V C 0.778 176.838 176.094 -0.057 0.000 1.046 148 V CA -0.134 62.139 62.300 -0.046 0.000 1.066 148 V CB 1.127 32.926 31.823 -0.039 0.000 0.968 148 V HN 0.545 nan 8.190 nan 0.000 0.483 149 I N 4.792 125.299 120.570 -0.104 0.000 2.406 149 I HA 0.344 4.514 4.170 -0.000 0.000 0.293 149 I C 1.013 177.043 176.117 -0.144 0.000 1.101 149 I CA 0.527 61.728 61.300 -0.164 0.000 1.334 149 I CB 0.315 38.115 38.000 -0.333 0.000 1.421 149 I HN 0.750 nan 8.210 nan 0.000 0.513 150 G N 6.649 115.395 108.800 -0.091 0.000 2.471 150 G HA2 0.670 4.630 3.960 -0.000 0.000 0.332 150 G HA3 0.670 4.630 3.960 -0.000 0.000 0.332 150 G C -0.353 174.512 174.900 -0.058 0.000 1.176 150 G CA -0.832 44.228 45.100 -0.068 0.000 0.949 150 G HN 0.462 nan 8.290 nan 0.000 0.488 151 I N 1.031 121.575 120.570 -0.044 0.000 2.556 151 I HA 0.364 4.534 4.170 -0.000 0.000 0.284 151 I C 0.829 176.943 176.117 -0.005 0.000 1.114 151 I CA -0.001 61.284 61.300 -0.025 0.000 1.418 151 I CB 1.141 39.129 38.000 -0.020 0.000 1.394 151 I HN 0.480 nan 8.210 nan 0.000 0.552 152 A N 6.226 129.053 122.820 0.011 0.000 2.354 152 A HA 0.471 4.791 4.320 -0.000 0.000 0.321 152 A C -0.348 177.254 177.584 0.030 0.000 1.125 152 A CA -0.592 51.458 52.037 0.022 0.000 0.799 152 A CB 1.474 20.493 19.000 0.032 0.000 1.293 152 A HN 0.737 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.818 119.800 0.030 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481