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 1xq7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPVVTDKVYF DITIGDEPVG RVVIGLFGND VPKTVENFKQ LASGENGFGY DATA SEQUENCE KGSIFHRVIR NFMIQGGDFT NFDGTGGKSI YGTRFDDENL KIKHFVGAVS DATA SEQUENCE MANAGPNSNG SQFFVTTAPT PWLDGRHVVF GKVVEGMDVV KKVENTKTGL DATA SEQUENCE NDKPKKAVKI NDCGVL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.121 176.300 -0.299 0.000 1.140 1 M CA 0.000 55.151 55.300 -0.249 0.000 0.988 1 M CB 0.000 32.463 32.600 -0.229 0.000 1.302 2 P HA 0.229 nan 4.420 nan 0.000 0.267 2 P C -1.132 175.899 177.300 -0.448 0.000 1.200 2 P CA -0.378 62.350 63.100 -0.620 0.000 0.772 2 P CB 0.459 31.338 31.700 -1.370 0.000 0.855 3 V N 2.940 122.739 119.914 -0.191 0.000 2.465 3 V HA 0.078 4.198 4.120 -0.001 0.000 0.279 3 V C 0.619 176.829 176.094 0.194 0.000 1.045 3 V CA -0.781 61.515 62.300 -0.007 0.000 0.938 3 V CB 1.675 33.496 31.823 -0.004 0.000 0.986 3 V HN 0.321 nan 8.190 nan 0.000 0.467 4 V N 5.266 125.321 119.914 0.235 0.000 2.521 4 V HA 0.140 4.260 4.120 -0.001 0.000 0.286 4 V C 1.321 177.486 176.094 0.120 0.000 1.034 4 V CA 0.886 63.320 62.300 0.224 0.000 1.045 4 V CB 1.064 32.974 31.823 0.146 0.000 0.974 4 V HN 1.142 nan 8.190 nan 0.000 0.480 5 T N -0.453 114.166 114.554 0.108 0.000 2.971 5 T HA 0.274 4.624 4.350 -0.001 0.000 0.252 5 T C 0.211 174.940 174.700 0.049 0.000 1.022 5 T CA -0.132 62.010 62.100 0.071 0.000 0.980 5 T CB 0.416 69.330 68.868 0.076 0.000 1.044 5 T HN 0.616 nan 8.240 nan 0.000 0.501 6 D N 0.366 120.791 120.400 0.043 0.000 2.655 6 D HA 0.422 5.062 4.640 -0.001 0.000 0.229 6 D C -1.270 175.039 176.300 0.016 0.000 1.229 6 D CA -0.593 53.424 54.000 0.029 0.000 0.807 6 D CB 2.595 43.416 40.800 0.035 0.000 1.514 6 D HN 0.081 nan 8.370 nan 0.000 0.444 7 K N 0.779 121.187 120.400 0.014 0.000 2.378 7 K HA 0.641 4.961 4.320 -0.001 0.000 0.252 7 K C -1.199 175.403 176.600 0.002 0.000 0.931 7 K CA -0.805 55.484 56.287 0.005 0.000 0.794 7 K CB 2.883 35.391 32.500 0.013 0.000 1.181 7 K HN 0.085 nan 8.250 nan 0.000 0.425 8 V N 3.370 123.262 119.914 -0.037 0.000 2.680 8 V HA 0.428 4.547 4.120 -0.001 0.000 0.309 8 V C -1.104 174.875 176.094 -0.192 0.000 1.052 8 V CA -0.885 61.328 62.300 -0.145 0.000 0.908 8 V CB 1.299 33.003 31.823 -0.199 0.000 1.001 8 V HN 0.735 nan 8.190 nan 0.000 0.431 9 Y N 2.427 122.571 120.300 -0.260 0.000 2.487 9 Y HA 0.902 5.452 4.550 -0.001 0.000 0.337 9 Y C -1.576 174.201 175.900 -0.206 0.000 1.076 9 Y CA -1.777 56.202 58.100 -0.201 0.000 1.115 9 Y CB 1.571 40.000 38.460 -0.050 0.000 1.235 9 Y HN 0.368 nan 8.280 nan 0.000 0.468 10 F N 2.027 122.119 119.950 0.237 0.000 2.539 10 F HA 0.317 4.844 4.527 -0.001 0.000 0.328 10 F C -0.978 174.991 175.800 0.281 0.000 1.148 10 F CA -1.560 56.554 58.000 0.190 0.000 0.940 10 F CB 1.593 40.731 39.000 0.229 0.000 1.194 10 F HN 0.535 nan 8.300 nan 0.000 0.438 11 D N 4.734 125.421 120.400 0.478 0.000 2.280 11 D HA 0.358 4.998 4.640 -0.001 0.000 0.243 11 D C -0.042 176.410 176.300 0.254 0.000 1.129 11 D CA 0.041 54.231 54.000 0.316 0.000 0.848 11 D CB 1.703 42.662 40.800 0.266 0.000 1.107 11 D HN 0.138 nan 8.370 nan 0.000 0.471 12 I N 1.931 122.624 120.570 0.204 0.000 2.412 12 I HA 0.247 4.417 4.170 -0.001 0.000 0.296 12 I C 0.878 177.067 176.117 0.120 0.000 0.987 12 I CA -0.621 60.783 61.300 0.172 0.000 1.180 12 I CB 1.334 39.413 38.000 0.131 0.000 1.340 12 I HN 0.220 nan 8.210 nan 0.000 0.455 13 T N 4.046 118.667 114.554 0.112 0.000 2.912 13 T HA 0.808 5.158 4.350 -0.001 0.000 0.288 13 T C -0.403 174.342 174.700 0.074 0.000 1.030 13 T CA -0.729 61.419 62.100 0.082 0.000 1.020 13 T CB 2.303 71.215 68.868 0.074 0.000 1.056 13 T HN 0.356 nan 8.240 nan 0.000 0.480 14 I N 1.471 122.073 120.570 0.053 0.000 2.410 14 I HA 0.501 4.670 4.170 -0.001 0.000 0.286 14 I C 1.110 177.249 176.117 0.036 0.000 1.009 14 I CA -0.802 60.525 61.300 0.044 0.000 1.111 14 I CB 1.410 39.428 38.000 0.030 0.000 1.262 14 I HN 1.144 nan 8.210 nan 0.000 0.443 15 G N 4.489 113.311 108.800 0.036 0.000 2.390 15 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.299 15 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.299 15 G C 0.472 175.388 174.900 0.028 0.000 1.002 15 G CA 0.702 45.819 45.100 0.028 0.000 0.979 15 G HN 0.905 nan 8.290 nan 0.000 0.513 16 D N -1.741 118.680 120.400 0.034 0.000 2.978 16 D HA -0.185 4.454 4.640 -0.001 0.000 0.205 16 D C 0.564 176.885 176.300 0.034 0.000 1.093 16 D CA 2.077 56.097 54.000 0.035 0.000 1.006 16 D CB -0.695 40.120 40.800 0.026 0.000 1.116 16 D HN 0.946 nan 8.370 nan 0.000 0.419 17 E N 1.358 121.578 120.200 0.034 0.000 2.152 17 E HA 0.362 4.712 4.350 -0.001 0.000 0.285 17 E C -2.649 173.974 176.600 0.039 0.000 1.043 17 E CA -1.726 54.693 56.400 0.031 0.000 0.839 17 E CB 1.025 30.741 29.700 0.025 0.000 1.069 17 E HN -0.092 nan 8.360 nan 0.000 0.399 18 P HA -0.054 nan 4.420 nan 0.000 0.267 18 P C 0.062 177.387 177.300 0.042 0.000 1.209 18 P CA 0.064 63.192 63.100 0.048 0.000 0.763 18 P CB 0.873 32.599 31.700 0.043 0.000 0.816 19 V N 0.814 120.758 119.914 0.049 0.000 3.432 19 V HA 0.645 4.765 4.120 -0.001 0.000 0.298 19 V C 0.510 176.629 176.094 0.042 0.000 1.464 19 V CA 0.484 62.807 62.300 0.038 0.000 1.046 19 V CB -0.379 31.461 31.823 0.028 0.000 0.887 19 V HN 0.781 nan 8.190 nan 0.000 0.441 20 G N 0.802 109.636 108.800 0.058 0.000 2.408 20 G HA2 0.047 4.007 3.960 -0.001 0.000 0.682 20 G HA3 0.047 4.007 3.960 -0.001 0.000 0.682 20 G C -0.789 174.168 174.900 0.096 0.000 1.303 20 G CA -0.417 44.720 45.100 0.061 0.000 0.966 20 G HN 0.677 nan 8.290 nan 0.000 0.560 21 R N -0.604 119.951 120.500 0.092 0.000 2.368 21 R HA 0.674 5.013 4.340 -0.001 0.000 0.302 21 R C -0.380 176.001 176.300 0.136 0.000 1.002 21 R CA -0.610 55.571 56.100 0.135 0.000 0.929 21 R CB 1.396 31.745 30.300 0.083 0.000 1.073 21 R HN 0.553 nan 8.270 nan 0.000 0.464 22 V N 5.228 125.262 119.914 0.200 0.000 2.459 22 V HA 0.361 4.481 4.120 -0.001 0.000 0.295 22 V C -0.487 175.699 176.094 0.153 0.000 1.029 22 V CA -0.758 61.646 62.300 0.174 0.000 0.874 22 V CB 1.803 33.776 31.823 0.249 0.000 0.985 22 V HN 0.524 nan 8.190 nan 0.000 0.438 23 V N 6.280 126.245 119.914 0.085 0.000 2.417 23 V HA 0.511 4.631 4.120 -0.001 0.000 0.291 23 V C -0.192 175.900 176.094 -0.003 0.000 1.024 23 V CA -0.430 61.895 62.300 0.042 0.000 0.861 23 V CB 1.673 33.519 31.823 0.039 0.000 0.985 23 V HN 0.669 nan 8.190 nan 0.000 0.436 24 I N 3.787 124.322 120.570 -0.060 0.000 2.354 24 I HA 0.564 4.733 4.170 -0.001 0.000 0.292 24 I C 0.893 176.938 176.117 -0.120 0.000 0.989 24 I CA -0.132 61.105 61.300 -0.106 0.000 1.188 24 I CB 1.672 39.590 38.000 -0.136 0.000 1.342 24 I HN 0.729 nan 8.210 nan 0.000 0.457 25 G N 7.129 115.839 108.800 -0.150 0.000 2.356 25 G HA2 0.654 4.614 3.960 -0.001 0.000 0.298 25 G HA3 0.654 4.614 3.960 -0.001 0.000 0.298 25 G C -0.712 173.993 174.900 -0.325 0.000 1.145 25 G CA -0.470 44.545 45.100 -0.143 0.000 0.850 25 G HN 0.436 nan 8.290 nan 0.000 0.487 26 L N 1.349 122.447 121.223 -0.208 0.000 2.329 26 L HA 0.417 4.756 4.340 -0.001 0.000 0.279 26 L C -0.371 176.465 176.870 -0.057 0.000 1.014 26 L CA -0.757 53.935 54.840 -0.247 0.000 0.814 26 L CB 2.112 44.158 42.059 -0.022 0.000 1.257 26 L HN 0.513 nan 8.230 nan 0.000 0.424 27 F N 1.535 121.513 119.950 0.048 0.000 2.626 27 F HA 0.158 4.684 4.527 -0.001 0.000 0.353 27 F C 1.554 177.391 175.800 0.062 0.000 1.230 27 F CA -0.640 57.386 58.000 0.044 0.000 1.298 27 F CB 0.429 39.455 39.000 0.042 0.000 1.670 27 F HN 0.759 nan 8.300 nan 0.000 0.633 28 G N 0.771 109.700 108.800 0.214 0.000 2.484 28 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.218 28 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.218 28 G C 1.443 176.411 174.900 0.113 0.000 1.130 28 G CA 0.276 45.459 45.100 0.138 0.000 0.784 28 G HN 0.340 nan 8.290 nan 0.000 0.543 29 N N 0.712 119.477 118.700 0.109 0.000 2.446 29 N HA 0.029 4.768 4.740 -0.001 0.000 0.179 29 N C 0.984 176.534 175.510 0.067 0.000 1.054 29 N CA 0.863 53.954 53.050 0.069 0.000 0.905 29 N CB 0.200 38.714 38.487 0.045 0.000 0.973 29 N HN 0.311 nan 8.380 nan 0.000 0.448 30 D N -1.096 119.363 120.400 0.100 0.000 2.463 30 D HA 0.063 4.702 4.640 -0.001 0.000 0.237 30 D C 0.274 176.643 176.300 0.115 0.000 1.013 30 D CA 0.435 54.487 54.000 0.087 0.000 0.910 30 D CB 0.840 41.688 40.800 0.078 0.000 1.080 30 D HN 0.008 nan 8.370 nan 0.000 0.498 31 V N -0.322 119.688 119.914 0.160 0.000 2.468 31 V HA 0.317 4.436 4.120 -0.001 0.000 0.256 31 V C -2.128 174.044 176.094 0.129 0.000 0.998 31 V CA -1.105 61.290 62.300 0.158 0.000 1.114 31 V CB 0.828 32.779 31.823 0.215 0.000 1.378 31 V HN -0.072 nan 8.190 nan 0.000 0.573 32 P HA -0.151 nan 4.420 nan 0.000 0.217 32 P C 1.489 178.822 177.300 0.055 0.000 1.150 32 P CA 1.398 64.540 63.100 0.070 0.000 0.832 32 P CB 0.654 32.384 31.700 0.050 0.000 0.787 33 K N -0.344 120.079 120.400 0.039 0.000 2.103 33 K HA -0.038 4.281 4.320 -0.001 0.000 0.204 33 K C 1.937 178.537 176.600 -0.001 0.000 1.052 33 K CA 1.544 57.826 56.287 -0.008 0.000 0.945 33 K CB -0.530 31.901 32.500 -0.115 0.000 0.722 33 K HN -0.056 nan 8.250 nan 0.000 0.443 34 T N 0.376 114.974 114.554 0.074 0.000 2.857 34 T HA -0.071 4.279 4.350 -0.001 0.000 0.266 34 T C 1.795 176.436 174.700 -0.098 0.000 1.048 34 T CA 1.179 63.323 62.100 0.074 0.000 1.139 34 T CB -0.069 68.874 68.868 0.125 0.000 0.874 34 T HN -0.018 nan 8.240 nan 0.000 0.455 35 V N 1.472 121.386 119.914 -0.000 0.000 2.343 35 V HA -0.173 3.947 4.120 -0.001 0.000 0.247 35 V C 2.547 178.666 176.094 0.041 0.000 1.051 35 V CA 1.757 64.084 62.300 0.046 0.000 1.036 35 V CB -0.496 31.390 31.823 0.106 0.000 0.654 35 V HN 0.540 nan 8.190 nan 0.000 0.451 36 E N 0.275 120.484 120.200 0.015 0.000 2.077 36 E HA -0.286 4.064 4.350 -0.001 0.000 0.193 36 E C 2.080 178.613 176.600 -0.111 0.000 0.989 36 E CA 1.602 57.988 56.400 -0.025 0.000 0.800 36 E CB -0.133 29.571 29.700 0.005 0.000 0.746 36 E HN 0.664 nan 8.360 nan 0.000 0.452 37 N N -0.179 118.433 118.700 -0.147 0.000 2.043 37 N HA -0.225 4.515 4.740 -0.001 0.000 0.193 37 N C 1.655 177.102 175.510 -0.105 0.000 1.037 37 N CA 1.604 54.516 53.050 -0.231 0.000 0.851 37 N CB -0.422 37.931 38.487 -0.223 0.000 1.027 37 N HN 0.169 nan 8.380 nan 0.000 0.422 38 F N 1.062 120.906 119.950 -0.178 0.000 2.134 38 F HA -0.052 4.474 4.527 -0.001 0.000 0.299 38 F C 2.223 177.986 175.800 -0.061 0.000 1.097 38 F CA 1.422 59.377 58.000 -0.074 0.000 1.264 38 F CB -0.148 38.776 39.000 -0.126 0.000 1.001 38 F HN 0.015 nan 8.300 nan 0.000 0.479 39 K N -0.369 120.056 120.400 0.042 0.000 2.097 39 K HA -0.197 4.122 4.320 -0.001 0.000 0.206 39 K C 2.109 178.591 176.600 -0.197 0.000 1.049 39 K CA 1.701 57.950 56.287 -0.064 0.000 0.933 39 K CB -0.164 32.323 32.500 -0.022 0.000 0.717 39 K HN 0.423 nan 8.250 nan 0.000 0.442 40 Q N 0.150 119.809 119.800 -0.235 0.000 2.187 40 Q HA -0.035 4.305 4.340 -0.001 0.000 0.199 40 Q C 2.070 177.803 176.000 -0.444 0.000 0.957 40 Q CA 0.745 56.360 55.803 -0.314 0.000 0.857 40 Q CB 0.137 28.681 28.738 -0.323 0.000 0.929 40 Q HN 0.307 nan 8.270 nan 0.000 0.453 41 L N -0.042 120.863 121.223 -0.530 0.000 2.141 41 L HA -0.110 4.230 4.340 -0.001 0.000 0.209 41 L C 2.399 178.844 176.870 -0.708 0.000 1.094 41 L CA 0.853 55.210 54.840 -0.806 0.000 0.763 41 L CB -0.461 40.861 42.059 -1.228 0.000 0.908 41 L HN 0.172 nan 8.230 nan 0.000 0.437 42 A N -0.090 122.448 122.820 -0.470 0.000 1.929 42 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 42 A C 2.492 179.927 177.584 -0.249 0.000 1.176 42 A CA 1.559 53.459 52.037 -0.228 0.000 0.628 42 A CB -0.453 18.360 19.000 -0.312 0.000 0.816 42 A HN 0.467 nan 8.150 nan 0.000 0.444 43 S N -1.375 114.161 115.700 -0.274 0.000 2.496 43 S HA 0.312 4.781 4.470 -0.001 0.000 0.224 43 S C 1.487 175.943 174.600 -0.240 0.000 0.996 43 S CA 1.188 59.254 58.200 -0.225 0.000 0.927 43 S CB -0.547 62.538 63.200 -0.193 0.000 0.774 43 S HN 1.933 nan 8.310 nan 0.000 0.524 44 G N 1.439 110.038 108.800 -0.335 0.000 2.198 44 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.260 44 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.260 44 G C 0.437 175.112 174.900 -0.375 0.000 1.025 44 G CA 0.533 45.403 45.100 -0.383 0.000 0.769 44 G HN 0.611 nan 8.290 nan 0.000 0.507 45 E N -0.340 119.642 120.200 -0.364 0.000 2.118 45 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 45 E C 1.983 178.382 176.600 -0.334 0.000 0.992 45 E CA 1.532 57.755 56.400 -0.296 0.000 0.804 45 E CB -0.163 29.383 29.700 -0.257 0.000 0.741 45 E HN 0.750 nan 8.360 nan 0.000 0.458 46 N N -0.937 117.449 118.700 -0.524 0.000 2.398 46 N HA 0.074 4.813 4.740 -0.001 0.000 0.188 46 N C 0.760 175.982 175.510 -0.480 0.000 1.122 46 N CA 0.522 53.243 53.050 -0.549 0.000 0.866 46 N CB 1.133 39.171 38.487 -0.749 0.000 0.970 46 N HN 0.245 nan 8.380 nan 0.000 0.462 47 G N -0.050 108.499 108.800 -0.419 0.000 2.179 47 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.220 47 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.220 47 G C -0.147 174.697 174.900 -0.094 0.000 0.990 47 G CA 0.158 45.153 45.100 -0.174 0.000 0.646 47 G HN 0.383 nan 8.290 nan 0.000 0.517 48 F N -2.089 117.719 119.950 -0.236 0.000 2.693 48 F HA 0.848 5.375 4.527 -0.001 0.000 0.309 48 F C 0.418 175.836 175.800 -0.636 0.000 1.129 48 F CA -0.551 57.229 58.000 -0.366 0.000 0.948 48 F CB 1.021 39.855 39.000 -0.278 0.000 1.315 48 F HN 1.153 nan 8.300 nan 0.000 0.447 49 G N 0.448 108.800 108.800 -0.747 0.000 2.452 49 G HA2 0.067 4.027 3.960 -0.001 0.000 0.224 49 G HA3 0.067 4.027 3.960 -0.001 0.000 0.224 49 G C -0.952 173.529 174.900 -0.698 0.000 1.208 49 G CA -0.457 43.998 45.100 -1.074 0.000 0.946 49 G HN 0.746 nan 8.290 nan 0.000 0.481 50 Y N 0.975 121.098 120.300 -0.296 0.000 2.561 50 Y HA 0.233 4.783 4.550 0.000 0.000 0.291 50 Y C 1.817 177.679 175.900 -0.063 0.000 1.141 50 Y CA 0.658 58.690 58.100 -0.114 0.000 1.303 50 Y CB 0.354 38.781 38.460 -0.056 0.000 1.015 50 Y HN 0.176 nan 8.280 nan 0.000 0.547 51 K N 0.756 121.196 120.400 0.066 0.000 2.447 51 K HA 0.136 4.456 4.320 -0.001 0.000 0.281 51 K C 1.003 177.673 176.600 0.117 0.000 1.031 51 K CA 1.014 57.348 56.287 0.078 0.000 1.019 51 K CB 0.115 32.634 32.500 0.032 0.000 0.918 51 K HN 0.446 nan 8.250 nan 0.000 0.476 52 G N 2.339 111.219 108.800 0.133 0.000 2.175 52 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.244 52 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.244 52 G C 0.029 175.099 174.900 0.282 0.000 0.982 52 G CA 0.368 45.570 45.100 0.169 0.000 0.641 52 G HN 0.835 nan 8.290 nan 0.000 0.527 53 S N 0.035 115.892 115.700 0.262 0.000 2.645 53 S HA 0.791 5.261 4.470 -0.001 0.000 0.266 53 S C 0.494 175.154 174.600 0.102 0.000 1.258 53 S CA -0.098 58.275 58.200 0.288 0.000 0.990 53 S CB 1.744 65.016 63.200 0.120 0.000 0.967 53 S HN 1.521 nan 8.310 nan 0.000 0.556 54 I N -2.900 117.731 120.570 0.102 0.000 3.023 54 I HA 0.657 4.827 4.170 -0.001 0.000 0.312 54 I C -1.223 174.763 176.117 -0.218 0.000 1.056 54 I CA -1.514 59.801 61.300 0.025 0.000 1.033 54 I CB 1.142 39.243 38.000 0.168 0.000 1.233 54 I HN 0.494 nan 8.210 nan 0.000 0.462 55 F N 3.221 123.153 119.950 -0.029 0.000 2.377 55 F HA 0.262 4.789 4.527 0.000 0.000 0.360 55 F C 1.667 177.411 175.800 -0.092 0.000 1.147 55 F CA -0.242 57.680 58.000 -0.130 0.000 1.170 55 F CB 0.013 38.921 39.000 -0.154 0.000 1.339 55 F HN 0.539 nan 8.300 nan 0.000 0.552 56 H N 1.745 120.826 119.070 0.019 0.000 2.548 56 H HA 0.204 4.760 4.556 -0.000 0.000 0.268 56 H C 0.306 175.652 175.328 0.030 0.000 0.975 56 H CA 0.126 56.192 56.048 0.030 0.000 1.195 56 H CB 0.443 30.208 29.762 0.006 0.000 1.397 56 H HN 0.465 nan 8.280 nan 0.000 0.572 57 R N 0.885 121.129 120.500 -0.427 0.000 2.515 57 R HA 0.476 4.816 4.340 -0.001 0.000 0.291 57 R C -2.062 174.133 176.300 -0.176 0.000 1.046 57 R CA -0.535 55.411 56.100 -0.256 0.000 0.914 57 R CB 2.354 32.444 30.300 -0.351 0.000 1.191 57 R HN 0.027 nan 8.270 nan 0.000 0.435 58 V N 6.208 126.071 119.914 -0.084 0.000 2.577 58 V HA 0.533 4.653 4.120 -0.001 0.000 0.303 58 V C -0.484 175.592 176.094 -0.029 0.000 1.042 58 V CA -0.654 61.602 62.300 -0.074 0.000 0.872 58 V CB 2.086 33.876 31.823 -0.055 0.000 0.998 58 V HN 0.671 nan 8.190 nan 0.000 0.423 59 I N 4.039 124.598 120.570 -0.018 0.000 2.476 59 I HA 0.450 4.619 4.170 -0.001 0.000 0.281 59 I C 0.291 176.461 176.117 0.089 0.000 1.040 59 I CA -0.533 60.814 61.300 0.078 0.000 1.094 59 I CB 1.595 39.733 38.000 0.230 0.000 1.219 59 I HN 0.559 nan 8.210 nan 0.000 0.450 60 R N 6.184 126.723 120.500 0.065 0.000 2.537 60 R HA -0.012 4.328 4.340 -0.001 0.000 0.281 60 R C 0.228 176.592 176.300 0.106 0.000 0.988 60 R CA 0.747 56.882 56.100 0.059 0.000 1.077 60 R CB 0.194 30.518 30.300 0.041 0.000 0.932 60 R HN 0.727 nan 8.270 nan 0.000 0.409 61 N N 2.069 120.834 118.700 0.109 0.000 2.829 61 N HA -0.253 4.487 4.740 -0.001 0.000 0.250 61 N C -0.652 175.017 175.510 0.265 0.000 1.090 61 N CA 1.500 54.637 53.050 0.145 0.000 0.781 61 N CB -1.054 37.499 38.487 0.109 0.000 1.124 61 N HN 0.562 nan 8.380 nan 0.000 0.559 62 F N -0.054 119.931 119.950 0.057 0.000 1.837 62 F HA 0.511 5.037 4.527 -0.002 0.000 0.229 62 F C -0.249 175.581 175.800 0.050 0.000 1.246 62 F CA 1.238 59.287 58.000 0.081 0.000 1.302 62 F CB -0.001 39.051 39.000 0.087 0.000 1.918 62 F HN -0.019 nan 8.300 nan 0.000 0.224 63 M N 1.475 120.888 119.600 -0.311 0.000 3.012 63 M HA 0.501 4.981 4.480 -0.001 0.000 0.272 63 M C -1.931 174.192 176.300 -0.294 0.000 1.187 63 M CA -0.837 54.215 55.300 -0.413 0.000 0.813 63 M CB 2.114 34.257 32.600 -0.761 0.000 1.626 63 M HN 0.260 nan 8.290 nan 0.000 0.507 64 I N -0.967 119.487 120.570 -0.194 0.000 2.545 64 I HA 0.829 4.998 4.170 -0.001 0.000 0.292 64 I C -1.393 174.688 176.117 -0.061 0.000 1.040 64 I CA -0.556 60.651 61.300 -0.155 0.000 1.068 64 I CB 2.096 39.944 38.000 -0.254 0.000 1.251 64 I HN 0.967 nan 8.210 nan 0.000 0.424 65 Q N 4.287 124.032 119.800 -0.093 0.000 2.356 65 Q HA 0.807 5.146 4.340 -0.001 0.000 0.270 65 Q C -1.010 174.800 176.000 -0.317 0.000 1.058 65 Q CA -0.616 55.067 55.803 -0.199 0.000 0.802 65 Q CB 2.429 30.965 28.738 -0.335 0.000 1.303 65 Q HN 1.093 nan 8.270 nan 0.000 0.444 66 G N 0.003 108.449 108.800 -0.589 0.000 2.815 66 G HA2 0.591 4.551 3.960 -0.001 0.000 0.305 66 G HA3 0.591 4.551 3.960 -0.001 0.000 0.305 66 G C 0.126 174.623 174.900 -0.673 0.000 1.277 66 G CA -0.211 44.401 45.100 -0.812 0.000 0.795 66 G HN 1.243 nan 8.290 nan 0.000 0.528 67 G N -0.738 107.770 108.800 -0.486 0.000 2.176 67 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.232 67 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.232 67 G C 0.062 175.083 174.900 0.202 0.000 0.986 67 G CA 0.727 45.884 45.100 0.095 0.000 0.643 67 G HN 0.972 nan 8.290 nan 0.000 0.522 68 D N 0.723 121.079 120.400 -0.073 0.000 2.500 68 D HA 0.487 5.126 4.640 -0.001 0.000 0.219 68 D C 1.285 177.244 176.300 -0.569 0.000 1.137 68 D CA -1.053 52.761 54.000 -0.309 0.000 0.946 68 D CB -0.625 39.968 40.800 -0.344 0.000 1.022 68 D HN 0.316 nan 8.370 nan 0.000 0.518 69 F N 0.995 120.706 119.950 -0.399 0.000 2.765 69 F HA 0.198 4.725 4.527 -0.001 0.000 0.302 69 F C 1.606 176.993 175.800 -0.687 0.000 1.111 69 F CA 0.153 57.773 58.000 -0.632 0.000 1.359 69 F CB -0.450 38.440 39.000 -0.183 0.000 1.097 69 F HN 0.151 nan 8.300 nan 0.000 0.577 70 T N -3.621 110.464 114.554 -0.782 0.000 3.042 70 T HA 0.157 4.507 4.350 -0.001 0.000 0.245 70 T C 1.361 175.918 174.700 -0.238 0.000 1.029 70 T CA 0.447 62.317 62.100 -0.384 0.000 1.120 70 T CB -0.248 68.400 68.868 -0.367 0.000 0.917 70 T HN 0.209 nan 8.240 nan 0.000 0.467 71 N N 0.204 118.707 118.700 -0.329 0.000 2.273 71 N HA 0.237 4.977 4.740 -0.001 0.000 0.192 71 N C -0.367 175.211 175.510 0.113 0.000 1.132 71 N CA -0.015 52.999 53.050 -0.059 0.000 0.887 71 N CB 0.295 38.711 38.487 -0.118 0.000 1.048 71 N HN 0.373 nan 8.380 nan 0.000 0.490 72 F N 1.136 121.012 119.950 -0.124 0.000 3.091 72 F HA -0.233 4.294 4.527 -0.001 0.000 0.288 72 F C 0.124 175.824 175.800 -0.165 0.000 0.907 72 F CA 0.834 58.772 58.000 -0.104 0.000 1.028 72 F CB -2.199 36.782 39.000 -0.032 0.000 1.022 72 F HN 0.195 nan 8.300 nan 0.000 0.665 73 D N -2.324 117.925 120.400 -0.252 0.000 2.619 73 D HA 0.373 5.013 4.640 -0.001 0.000 0.300 73 D C 1.268 177.160 176.300 -0.680 0.000 1.502 73 D CA 0.599 54.395 54.000 -0.340 0.000 0.865 73 D CB 0.064 40.809 40.800 -0.091 0.000 1.343 73 D HN 0.649 nan 8.370 nan 0.000 0.447 74 G N 0.266 108.478 108.800 -0.980 0.000 2.175 74 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.244 74 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.244 74 G C 1.126 175.888 174.900 -0.231 0.000 0.982 74 G CA 0.913 45.632 45.100 -0.635 0.000 0.641 74 G HN 0.847 nan 8.290 nan 0.000 0.527 75 T N -2.055 112.369 114.554 -0.216 0.000 3.060 75 T HA 0.566 4.916 4.350 -0.001 0.000 0.249 75 T C 1.378 175.995 174.700 -0.139 0.000 1.079 75 T CA 1.224 63.247 62.100 -0.129 0.000 1.013 75 T CB 0.913 69.723 68.868 -0.097 0.000 0.975 75 T HN 1.431 nan 8.240 nan 0.000 0.518 76 G N -0.327 108.351 108.800 -0.202 0.000 3.252 76 G HA2 0.653 4.613 3.960 -0.001 0.000 0.181 76 G HA3 0.653 4.613 3.960 -0.001 0.000 0.181 76 G C 0.186 174.899 174.900 -0.311 0.000 1.187 76 G CA -0.396 44.561 45.100 -0.240 0.000 0.886 76 G HN 1.079 nan 8.290 nan 0.000 0.615 77 G N -0.989 107.510 108.800 -0.502 0.000 2.746 77 G HA2 0.422 4.381 3.960 -0.001 0.000 0.685 77 G HA3 0.422 4.381 3.960 -0.001 0.000 0.685 77 G C -0.508 174.133 174.900 -0.432 0.000 1.350 77 G CA 0.290 44.927 45.100 -0.771 0.000 0.837 77 G HN 1.530 nan 8.290 nan 0.000 0.564 78 K N -1.492 118.712 120.400 -0.326 0.000 2.587 78 K HA 0.735 5.055 4.320 -0.001 0.000 0.276 78 K C -0.033 176.704 176.600 0.230 0.000 0.956 78 K CA -0.214 56.059 56.287 -0.023 0.000 0.857 78 K CB 1.446 33.874 32.500 -0.120 0.000 1.431 78 K HN 1.744 nan 8.250 nan 0.000 0.420 79 S N 1.096 116.946 115.700 0.250 0.000 2.669 79 S HA 0.243 4.712 4.470 -0.001 0.000 0.270 79 S C 1.492 176.183 174.600 0.151 0.000 1.225 79 S CA -0.586 57.786 58.200 0.286 0.000 0.991 79 S CB 0.265 63.765 63.200 0.500 0.000 0.987 79 S HN 0.798 nan 8.310 nan 0.000 0.552 80 I N -1.617 118.879 120.570 -0.124 0.000 3.083 80 I HA 0.033 4.202 4.170 -0.001 0.000 0.273 80 I C 0.618 176.537 176.117 -0.330 0.000 1.297 80 I CA 0.902 62.035 61.300 -0.279 0.000 1.452 80 I CB -0.523 37.124 38.000 -0.587 0.000 1.078 80 I HN 0.624 nan 8.210 nan 0.000 0.484 81 Y N 2.004 122.311 120.300 0.013 0.000 2.458 81 Y HA 0.597 5.147 4.550 -0.001 0.000 0.256 81 Y C 1.322 177.255 175.900 0.054 0.000 1.159 81 Y CA 0.101 58.202 58.100 0.002 0.000 1.261 81 Y CB 0.249 38.677 38.460 -0.053 0.000 1.119 81 Y HN 0.377 nan 8.280 nan 0.000 0.524 82 G N -0.501 108.411 108.800 0.186 0.000 2.315 82 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.296 82 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.296 82 G C 0.652 175.637 174.900 0.142 0.000 1.289 82 G CA -0.258 44.925 45.100 0.139 0.000 0.996 82 G HN 0.055 nan 8.290 nan 0.000 0.487 83 T N -1.456 113.155 114.554 0.094 0.000 2.788 83 T HA 0.194 4.544 4.350 -0.001 0.000 0.268 83 T C 1.005 175.778 174.700 0.122 0.000 1.044 83 T CA 1.518 63.659 62.100 0.069 0.000 1.139 83 T CB -0.035 68.847 68.868 0.023 0.000 0.867 83 T HN 0.603 nan 8.240 nan 0.000 0.454 84 R N 0.746 121.343 120.500 0.162 0.000 2.668 84 R HA 0.577 4.917 4.340 -0.001 0.000 0.272 84 R C -1.435 175.021 176.300 0.260 0.000 1.019 84 R CA -1.101 55.090 56.100 0.152 0.000 0.894 84 R CB 1.764 32.090 30.300 0.044 0.000 1.228 84 R HN 0.450 nan 8.270 nan 0.000 0.460 85 F N -1.330 118.670 119.950 0.084 0.000 2.611 85 F HA 0.604 5.130 4.527 -0.000 0.000 0.324 85 F C -0.256 175.552 175.800 0.013 0.000 1.061 85 F CA -1.353 56.668 58.000 0.034 0.000 0.954 85 F CB 0.715 39.722 39.000 0.013 0.000 1.301 85 F HN 0.167 nan 8.300 nan 0.000 0.482 86 D N 0.835 121.264 120.400 0.048 0.000 2.362 86 D HA 0.101 4.740 4.640 -0.001 0.000 0.242 86 D C -0.655 175.607 176.300 -0.064 0.000 1.132 86 D CA 0.120 54.103 54.000 -0.028 0.000 0.907 86 D CB 0.429 41.242 40.800 0.023 0.000 1.195 86 D HN 0.410 nan 8.370 nan 0.000 0.429 87 D N 1.251 121.609 120.400 -0.070 0.000 2.412 87 D HA -0.065 4.574 4.640 -0.001 0.000 0.257 87 D C 1.022 177.340 176.300 0.030 0.000 1.217 87 D CA 0.350 54.331 54.000 -0.032 0.000 0.897 87 D CB 0.866 41.651 40.800 -0.025 0.000 1.132 87 D HN 0.485 nan 8.370 nan 0.000 0.493 88 E N 1.996 122.240 120.200 0.074 0.000 2.122 88 E HA -0.112 4.238 4.350 -0.001 0.000 0.190 88 E C 0.010 176.654 176.600 0.073 0.000 0.977 88 E CA 0.301 56.755 56.400 0.089 0.000 0.820 88 E CB 0.408 30.188 29.700 0.133 0.000 0.770 88 E HN 0.254 nan 8.360 nan 0.000 0.462 89 N N -0.531 118.217 118.700 0.081 0.000 2.648 89 N HA 0.110 4.850 4.740 -0.001 0.000 0.272 89 N C -1.113 174.447 175.510 0.083 0.000 1.118 89 N CA -0.221 52.876 53.050 0.077 0.000 0.973 89 N CB 1.229 39.770 38.487 0.089 0.000 1.565 89 N HN 0.025 nan 8.380 nan 0.000 0.542 90 L N 2.171 123.437 121.223 0.071 0.000 2.818 90 L HA 0.327 4.666 4.340 -0.001 0.000 0.243 90 L C 1.156 178.078 176.870 0.087 0.000 1.185 90 L CA 0.020 54.910 54.840 0.084 0.000 0.988 90 L CB 0.221 42.321 42.059 0.068 0.000 1.292 90 L HN 0.323 nan 8.230 nan 0.000 0.519 91 K N 0.320 120.764 120.400 0.074 0.000 2.348 91 K HA 0.279 4.598 4.320 -0.001 0.000 0.194 91 K C 0.642 177.279 176.600 0.063 0.000 1.052 91 K CA 0.232 56.556 56.287 0.062 0.000 1.004 91 K CB 0.375 32.901 32.500 0.043 0.000 0.873 91 K HN 0.075 nan 8.250 nan 0.000 0.523 92 I N 2.449 123.059 120.570 0.067 0.000 2.556 92 I HA -0.039 4.131 4.170 -0.001 0.000 0.284 92 I C 0.177 176.345 176.117 0.084 0.000 1.114 92 I CA 0.057 61.398 61.300 0.068 0.000 1.418 92 I CB 0.670 38.722 38.000 0.087 0.000 1.394 92 I HN -0.009 nan 8.210 nan 0.000 0.552 93 K N 4.726 125.198 120.400 0.120 0.000 2.154 93 K HA 0.299 4.619 4.320 -0.001 0.000 0.264 93 K C -0.431 176.243 176.600 0.123 0.000 1.008 93 K CA -0.684 55.698 56.287 0.159 0.000 0.937 93 K CB 0.614 33.210 32.500 0.160 0.000 1.002 93 K HN 0.393 nan 8.250 nan 0.000 0.469 94 H N 0.883 119.944 119.070 -0.016 0.000 2.690 94 H HA 0.249 4.804 4.556 -0.000 0.000 0.365 94 H C -0.508 174.763 175.328 -0.096 0.000 1.142 94 H CA 0.416 56.334 56.048 -0.216 0.000 1.417 94 H CB 0.263 29.898 29.762 -0.212 0.000 1.446 94 H HN 0.390 nan 8.280 nan 0.000 0.599 95 F N -2.497 117.485 119.950 0.053 0.000 2.711 95 F HA 0.464 4.991 4.527 -0.001 0.000 0.313 95 F C -1.176 174.641 175.800 0.027 0.000 1.141 95 F CA -1.599 56.421 58.000 0.033 0.000 0.941 95 F CB 0.092 39.101 39.000 0.016 0.000 1.349 95 F HN 0.177 nan 8.300 nan 0.000 0.464 96 V N 1.883 121.936 119.914 0.232 0.000 2.599 96 V HA 0.375 4.494 4.120 -0.001 0.000 0.300 96 V C 1.075 177.294 176.094 0.208 0.000 1.034 96 V CA 1.346 63.734 62.300 0.146 0.000 1.115 96 V CB 0.065 31.967 31.823 0.133 0.000 0.934 96 V HN 1.522 nan 8.190 nan 0.000 0.485 97 G N 3.498 112.335 108.800 0.062 0.000 2.176 97 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.253 97 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.253 97 G C 0.376 175.232 174.900 -0.073 0.000 0.979 97 G CA 0.115 45.249 45.100 0.056 0.000 0.641 97 G HN 1.531 nan 8.290 nan 0.000 0.530 98 A N -0.219 122.328 122.820 -0.454 0.000 2.425 98 A HA 0.665 4.985 4.320 -0.001 0.000 0.249 98 A C 0.487 177.699 177.584 -0.620 0.000 1.084 98 A CA 0.433 51.936 52.037 -0.889 0.000 0.781 98 A CB 0.933 19.001 19.000 -1.553 0.000 1.019 98 A HN 1.202 nan 8.150 nan 0.000 0.490 99 V N 2.103 121.583 119.914 -0.723 0.000 2.398 99 V HA 0.661 4.780 4.120 -0.001 0.000 0.286 99 V C 0.402 175.843 176.094 -1.090 0.000 1.026 99 V CA -0.179 61.614 62.300 -0.845 0.000 0.868 99 V CB 1.137 32.352 31.823 -1.014 0.000 0.982 99 V HN 0.963 nan 8.190 nan 0.000 0.443 100 S N 4.702 119.865 115.700 -0.896 0.000 2.588 100 S HA 0.714 5.184 4.470 -0.001 0.000 0.275 100 S C -0.897 173.638 174.600 -0.109 0.000 1.130 100 S CA -0.816 56.982 58.200 -0.670 0.000 0.855 100 S CB 1.657 64.189 63.200 -1.113 0.000 1.116 100 S HN 0.543 nan 8.310 nan 0.000 0.472 101 M N 3.210 123.006 119.600 0.327 0.000 2.180 101 M HA 0.442 4.922 4.480 -0.001 0.000 0.358 101 M C 0.505 177.207 176.300 0.669 0.000 1.233 101 M CA -0.350 55.239 55.300 0.482 0.000 1.114 101 M CB 0.475 33.258 32.600 0.305 0.000 1.594 101 M HN 0.792 nan 8.290 nan 0.000 0.467 102 A N 4.346 127.549 122.820 0.637 0.000 2.313 102 A HA 0.665 4.984 4.320 -0.001 0.000 0.261 102 A C 0.155 177.955 177.584 0.359 0.000 1.090 102 A CA -0.283 52.087 52.037 0.556 0.000 0.807 102 A CB 0.330 19.552 19.000 0.371 0.000 1.055 102 A HN 0.991 nan 8.150 nan 0.000 0.492 103 N N -2.157 116.707 118.700 0.274 0.000 3.378 103 N HA 0.576 5.315 4.740 -0.001 0.000 0.294 103 N C -1.001 174.560 175.510 0.086 0.000 1.544 103 N CA -0.034 53.085 53.050 0.115 0.000 0.872 103 N CB 1.058 39.550 38.487 0.008 0.000 1.670 103 N HN 0.929 nan 8.380 nan 0.000 0.551 104 A N -0.540 122.298 122.820 0.029 0.000 3.297 104 A HA 0.805 5.124 4.320 -0.001 0.000 0.304 104 A C 0.677 178.262 177.584 0.002 0.000 0.963 104 A CA 0.109 52.160 52.037 0.025 0.000 0.935 104 A CB -1.153 17.857 19.000 0.017 0.000 1.093 104 A HN 1.860 nan 8.150 nan 0.000 0.480 105 G N 1.015 109.809 108.800 -0.010 0.000 2.710 105 G HA2 -0.011 3.949 3.960 -0.001 0.000 0.668 105 G HA3 -0.011 3.949 3.960 -0.001 0.000 0.668 105 G C -3.110 171.758 174.900 -0.053 0.000 1.320 105 G CA -0.739 44.346 45.100 -0.026 0.000 0.860 105 G HN 0.407 nan 8.290 nan 0.000 0.538 106 P HA 0.173 nan 4.420 nan 0.000 0.262 106 P C 0.268 177.535 177.300 -0.055 0.000 1.182 106 P CA 0.669 63.739 63.100 -0.050 0.000 0.761 106 P CB 0.133 31.817 31.700 -0.027 0.000 0.795 107 N N 0.445 119.100 118.700 -0.074 0.000 2.738 107 N HA -0.142 4.598 4.740 -0.001 0.000 0.249 107 N C -0.719 174.731 175.510 -0.100 0.000 1.047 107 N CA 1.327 54.325 53.050 -0.087 0.000 0.707 107 N CB -1.833 36.627 38.487 -0.046 0.000 0.937 107 N HN 0.525 nan 8.380 nan 0.000 0.545 108 S N -1.506 114.119 115.700 -0.126 0.000 2.526 108 S HA 0.245 4.715 4.470 -0.001 0.000 0.220 108 S C -0.110 174.402 174.600 -0.148 0.000 1.159 108 S CA -0.939 57.198 58.200 -0.105 0.000 1.196 108 S CB 0.616 63.785 63.200 -0.051 0.000 1.225 108 S HN 0.144 nan 8.310 nan 0.000 0.432 109 N N 1.193 119.687 118.700 -0.344 0.000 2.530 109 N HA 0.493 5.232 4.740 -0.001 0.000 0.277 109 N C 0.602 175.989 175.510 -0.205 0.000 1.168 109 N CA 0.197 52.993 53.050 -0.422 0.000 0.979 109 N CB 1.675 39.528 38.487 -1.056 0.000 1.141 109 N HN 0.585 nan 8.380 nan 0.000 0.459 110 G N -0.012 108.826 108.800 0.064 0.000 3.054 110 G HA2 0.088 4.048 3.960 -0.001 0.000 0.201 110 G HA3 0.088 4.048 3.960 -0.001 0.000 0.201 110 G C 0.513 175.635 174.900 0.371 0.000 1.694 110 G CA -0.029 45.198 45.100 0.213 0.000 0.742 110 G HN 0.519 nan 8.290 nan 0.000 0.790 111 S N -0.782 115.121 115.700 0.339 0.000 2.559 111 S HA 0.272 4.742 4.470 -0.001 0.000 0.226 111 S C 0.658 175.663 174.600 0.674 0.000 1.030 111 S CA -0.167 58.365 58.200 0.553 0.000 0.956 111 S CB 0.209 63.806 63.200 0.663 0.000 0.900 111 S HN 0.413 nan 8.310 nan 0.000 0.510 112 Q N 1.396 121.455 119.800 0.432 0.000 2.332 112 Q HA 0.514 4.854 4.340 -0.001 0.000 0.263 112 Q C -0.852 175.482 176.000 0.557 0.000 0.979 112 Q CA -0.137 55.903 55.803 0.396 0.000 0.885 112 Q CB 0.580 29.445 28.738 0.210 0.000 1.218 112 Q HN 0.632 nan 8.270 nan 0.000 0.405 113 F N -0.064 120.085 119.950 0.332 0.000 2.664 113 F HA 0.777 5.304 4.527 0.000 0.000 0.317 113 F C -1.270 174.758 175.800 0.380 0.000 1.108 113 F CA -1.945 56.283 58.000 0.380 0.000 0.957 113 F CB 0.940 40.200 39.000 0.434 0.000 1.365 113 F HN 0.392 nan 8.300 nan 0.000 0.475 114 F N -0.821 119.250 119.950 0.201 0.000 2.588 114 F HA 0.861 5.388 4.527 -0.000 0.000 0.314 114 F C -1.808 174.026 175.800 0.057 0.000 1.069 114 F CA -1.968 56.029 58.000 -0.004 0.000 0.931 114 F CB 1.370 40.280 39.000 -0.151 0.000 1.260 114 F HN 0.400 nan 8.300 nan 0.000 0.465 115 V N 1.925 121.921 119.914 0.136 0.000 2.357 115 V HA 0.457 4.577 4.120 -0.001 0.000 0.284 115 V C 0.162 176.261 176.094 0.008 0.000 1.018 115 V CA -0.494 61.806 62.300 0.001 0.000 0.841 115 V CB 1.126 32.975 31.823 0.045 0.000 0.991 115 V HN 1.058 nan 8.190 nan 0.000 0.437 116 T N 0.789 115.332 114.554 -0.019 0.000 2.899 116 T HA 0.297 4.647 4.350 -0.001 0.000 0.295 116 T C 0.839 175.540 174.700 0.002 0.000 1.033 116 T CA 0.278 62.384 62.100 0.009 0.000 1.084 116 T CB 1.297 70.185 68.868 0.033 0.000 0.979 116 T HN 0.841 nan 8.240 nan 0.000 0.532 117 T N -1.858 112.717 114.554 0.034 0.000 3.091 117 T HA 0.624 4.974 4.350 -0.001 0.000 0.277 117 T C 0.262 175.012 174.700 0.082 0.000 0.996 117 T CA -0.099 62.028 62.100 0.045 0.000 0.897 117 T CB 0.105 68.991 68.868 0.029 0.000 1.109 117 T HN 1.143 nan 8.240 nan 0.000 0.534 118 A N 1.439 124.326 122.820 0.112 0.000 2.609 118 A HA 0.806 5.125 4.320 -0.001 0.000 0.291 118 A C -3.206 174.442 177.584 0.106 0.000 1.096 118 A CA -1.877 50.239 52.037 0.130 0.000 0.684 118 A CB 0.672 19.783 19.000 0.186 0.000 1.282 118 A HN 0.062 nan 8.150 nan 0.000 0.412 119 P HA 0.218 nan 4.420 nan 0.000 0.265 119 P C 0.016 177.254 177.300 -0.104 0.000 1.193 119 P CA 0.628 63.755 63.100 0.044 0.000 0.765 119 P CB 0.422 32.175 31.700 0.090 0.000 0.823 120 T N -0.600 113.741 114.554 -0.355 0.000 3.734 120 T HA 0.278 4.628 4.350 -0.001 0.000 0.238 120 T C -2.113 172.035 174.700 -0.921 0.000 1.205 120 T CA -1.629 59.775 62.100 -1.161 0.000 1.606 120 T CB 0.465 68.742 68.868 -0.986 0.000 0.832 120 T HN 0.126 nan 8.240 nan 0.000 0.655 121 P HA -0.061 nan 4.420 nan 0.000 0.221 121 P C 1.045 178.279 177.300 -0.108 0.000 1.145 121 P CA 0.852 63.877 63.100 -0.125 0.000 0.795 121 P CB -0.347 31.394 31.700 0.068 0.000 0.775 122 W N -0.823 120.455 121.300 -0.037 0.000 3.180 122 W HA 0.248 4.908 4.660 -0.000 0.000 0.254 122 W C 1.186 177.680 176.519 -0.042 0.000 1.318 122 W CA -0.044 57.279 57.345 -0.037 0.000 1.608 122 W CB -1.517 27.908 29.460 -0.060 0.000 1.124 122 W HN -0.218 nan 8.180 nan 0.000 0.694 123 L N 0.965 121.869 121.223 -0.531 0.000 2.529 123 L HA 0.106 4.446 4.340 -0.001 0.000 0.223 123 L C 0.348 177.136 176.870 -0.137 0.000 1.113 123 L CA 0.003 54.616 54.840 -0.378 0.000 0.861 123 L CB -0.650 40.904 42.059 -0.842 0.000 1.012 123 L HN -0.211 nan 8.230 nan 0.000 0.461 124 D N 1.040 121.394 120.400 -0.076 0.000 2.424 124 D HA 0.253 4.892 4.640 -0.001 0.000 0.244 124 D C 1.269 177.653 176.300 0.140 0.000 1.134 124 D CA 1.258 55.343 54.000 0.141 0.000 0.881 124 D CB 1.338 42.216 40.800 0.130 0.000 1.191 124 D HN 0.237 nan 8.370 nan 0.000 0.445 125 G N 2.570 111.469 108.800 0.164 0.000 2.253 125 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.251 125 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.251 125 G C 1.275 176.237 174.900 0.102 0.000 0.998 125 G CA -0.049 45.120 45.100 0.116 0.000 0.621 125 G HN 0.477 nan 8.290 nan 0.000 0.524 126 R N -0.071 120.512 120.500 0.139 0.000 2.225 126 R HA 0.202 4.541 4.340 -0.001 0.000 0.194 126 R C 0.200 176.407 176.300 -0.155 0.000 0.957 126 R CA 0.445 56.568 56.100 0.039 0.000 1.042 126 R CB 0.327 30.710 30.300 0.139 0.000 1.004 126 R HN 0.582 nan 8.270 nan 0.000 0.509 127 H N 0.121 119.334 119.070 0.238 0.000 2.600 127 H HA 0.260 4.816 4.556 0.000 0.000 0.357 127 H C -0.616 174.852 175.328 0.233 0.000 1.106 127 H CA -0.853 55.372 56.048 0.295 0.000 1.193 127 H CB 2.862 32.928 29.762 0.506 0.000 1.594 127 H HN -0.255 nan 8.280 nan 0.000 0.526 128 V N 4.083 124.139 119.914 0.237 0.000 2.446 128 V HA -0.013 4.107 4.120 -0.001 0.000 0.276 128 V C 0.616 176.803 176.094 0.154 0.000 1.030 128 V CA -0.317 62.092 62.300 0.182 0.000 1.033 128 V CB 0.400 32.320 31.823 0.162 0.000 0.993 128 V HN 0.394 nan 8.190 nan 0.000 0.477 129 V N 7.044 126.964 119.914 0.010 0.000 2.530 129 V HA 0.241 4.361 4.120 -0.001 0.000 0.282 129 V C 0.549 176.702 176.094 0.098 0.000 1.048 129 V CA 0.163 62.374 62.300 -0.148 0.000 0.997 129 V CB 0.658 32.323 31.823 -0.263 0.000 0.987 129 V HN 0.938 nan 8.190 nan 0.000 0.477 130 F N 1.669 121.527 119.950 -0.154 0.000 2.856 130 F HA 0.806 5.333 4.527 -0.000 0.000 0.338 130 F C 0.517 175.961 175.800 -0.593 0.000 1.100 130 F CA 0.190 58.099 58.000 -0.151 0.000 1.150 130 F CB 0.316 39.235 39.000 -0.135 0.000 1.101 130 F HN 0.633 nan 8.300 nan 0.000 0.548 131 G N 1.119 109.125 108.800 -1.324 0.000 2.427 131 G HA2 0.493 4.453 3.960 -0.001 0.000 0.306 131 G HA3 0.493 4.453 3.960 -0.001 0.000 0.306 131 G C -2.139 172.150 174.900 -1.017 0.000 1.280 131 G CA -0.603 43.483 45.100 -1.689 0.000 0.837 131 G HN 0.389 nan 8.290 nan 0.000 0.482 132 K N -1.255 118.772 120.400 -0.621 0.000 2.575 132 K HA 0.641 4.960 4.320 -0.001 0.000 0.279 132 K C -1.446 175.079 176.600 -0.124 0.000 0.969 132 K CA -0.834 55.364 56.287 -0.147 0.000 0.868 132 K CB 1.984 34.637 32.500 0.254 0.000 1.457 132 K HN 0.465 nan 8.250 nan 0.000 0.426 133 V N 2.707 122.602 119.914 -0.031 0.000 2.470 133 V HA 0.027 4.146 4.120 -0.001 0.000 0.276 133 V C 1.100 177.205 176.094 0.018 0.000 1.040 133 V CA -0.010 62.286 62.300 -0.005 0.000 1.008 133 V CB 0.873 32.708 31.823 0.020 0.000 0.990 133 V HN 0.686 nan 8.190 nan 0.000 0.477 134 V N 1.520 121.438 119.914 0.006 0.000 3.645 134 V HA 0.488 4.608 4.120 -0.001 0.000 0.275 134 V C 0.405 176.509 176.094 0.017 0.000 1.356 134 V CA 0.370 62.679 62.300 0.014 0.000 1.051 134 V CB 0.120 31.948 31.823 0.008 0.000 0.828 134 V HN 0.804 nan 8.190 nan 0.000 0.441 135 E N -0.553 119.660 120.200 0.022 0.000 2.392 135 E HA 0.544 4.894 4.350 -0.001 0.000 0.279 135 E C 0.245 176.867 176.600 0.036 0.000 0.964 135 E CA -0.099 56.316 56.400 0.025 0.000 0.777 135 E CB 1.812 31.525 29.700 0.021 0.000 1.249 135 E HN 0.601 nan 8.360 nan 0.000 0.449 136 G N 2.551 111.371 108.800 0.033 0.000 2.142 136 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.225 136 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.225 136 G C 0.512 175.431 174.900 0.031 0.000 1.015 136 G CA 0.438 45.562 45.100 0.039 0.000 0.716 136 G HN 0.448 nan 8.290 nan 0.000 0.508 137 M N 1.562 121.177 119.600 0.025 0.000 2.279 137 M HA 0.047 4.526 4.480 -0.001 0.000 0.264 137 M C 2.304 178.610 176.300 0.011 0.000 1.062 137 M CA 2.317 57.629 55.300 0.019 0.000 1.099 137 M CB -0.307 32.308 32.600 0.024 0.000 1.394 137 M HN 0.487 nan 8.290 nan 0.000 0.426 138 D N -1.239 119.168 120.400 0.012 0.000 2.178 138 D HA -0.120 4.520 4.640 -0.001 0.000 0.202 138 D C 1.743 178.044 176.300 0.001 0.000 0.974 138 D CA 1.273 55.278 54.000 0.007 0.000 0.841 138 D CB -0.784 40.022 40.800 0.011 0.000 0.953 138 D HN 0.323 nan 8.370 nan 0.000 0.478 139 V N 0.967 120.884 119.914 0.005 0.000 2.379 139 V HA -0.185 3.935 4.120 -0.001 0.000 0.245 139 V C 2.956 179.028 176.094 -0.038 0.000 1.044 139 V CA 0.945 63.244 62.300 -0.002 0.000 1.036 139 V CB -0.334 31.503 31.823 0.023 0.000 0.664 139 V HN 0.085 nan 8.190 nan 0.000 0.453 140 V N -0.378 119.511 119.914 -0.041 0.000 2.332 140 V HA -0.247 3.873 4.120 -0.001 0.000 0.248 140 V C 2.673 178.721 176.094 -0.076 0.000 1.055 140 V CA 1.759 64.009 62.300 -0.084 0.000 1.038 140 V CB -0.689 31.105 31.823 -0.049 0.000 0.651 140 V HN 0.417 nan 8.190 nan 0.000 0.450 141 K N 0.583 120.961 120.400 -0.038 0.000 2.001 141 K HA -0.216 4.104 4.320 -0.001 0.000 0.214 141 K C 2.145 178.725 176.600 -0.032 0.000 1.050 141 K CA 1.751 58.023 56.287 -0.025 0.000 0.934 141 K CB -0.563 31.932 32.500 -0.008 0.000 0.718 141 K HN 0.441 nan 8.250 nan 0.000 0.443 142 K N 0.295 120.677 120.400 -0.030 0.000 2.074 142 K HA -0.136 4.184 4.320 -0.001 0.000 0.209 142 K C 2.102 178.674 176.600 -0.045 0.000 1.048 142 K CA 1.469 57.740 56.287 -0.027 0.000 0.926 142 K CB -0.194 32.296 32.500 -0.017 0.000 0.713 142 K HN -0.062 nan 8.250 nan 0.000 0.444 143 V N 1.998 121.862 119.914 -0.083 0.000 2.270 143 V HA -0.264 3.856 4.120 -0.001 0.000 0.245 143 V C 2.309 178.344 176.094 -0.099 0.000 1.043 143 V CA 2.256 64.483 62.300 -0.122 0.000 1.014 143 V CB -0.654 31.015 31.823 -0.256 0.000 0.645 143 V HN 0.490 nan 8.190 nan 0.000 0.447 144 E N 1.058 121.200 120.200 -0.096 0.000 2.204 144 E HA -0.235 4.115 4.350 -0.001 0.000 0.195 144 E C 1.444 178.026 176.600 -0.030 0.000 0.990 144 E CA 1.944 58.305 56.400 -0.066 0.000 0.821 144 E CB -0.624 29.044 29.700 -0.053 0.000 0.750 144 E HN 0.745 nan 8.360 nan 0.000 0.477 145 N N 0.872 119.557 118.700 -0.024 0.000 2.383 145 N HA 0.005 4.744 4.740 -0.001 0.000 0.192 145 N C -0.562 174.944 175.510 -0.008 0.000 1.141 145 N CA 0.468 53.513 53.050 -0.009 0.000 0.851 145 N CB 0.339 38.823 38.487 -0.004 0.000 0.976 145 N HN 0.221 nan 8.380 nan 0.000 0.465 146 T N -0.497 114.048 114.554 -0.014 0.000 2.926 146 T HA 0.029 4.378 4.350 -0.001 0.000 0.307 146 T C 0.333 175.034 174.700 0.002 0.000 1.059 146 T CA -0.639 61.459 62.100 -0.005 0.000 1.122 146 T CB 1.281 70.147 68.868 -0.003 0.000 0.972 146 T HN 0.018 nan 8.240 nan 0.000 0.545 147 K N 2.079 122.483 120.400 0.006 0.000 2.472 147 K HA 0.172 4.491 4.320 -0.001 0.000 0.280 147 K C 0.272 176.879 176.600 0.012 0.000 1.028 147 K CA 0.078 56.371 56.287 0.009 0.000 1.045 147 K CB -0.124 32.382 32.500 0.009 0.000 0.902 147 K HN 0.917 nan 8.250 nan 0.000 0.478 148 T N 0.951 115.512 114.554 0.012 0.000 2.907 148 T HA 0.717 5.067 4.350 -0.001 0.000 0.292 148 T C 0.406 175.116 174.700 0.016 0.000 1.043 148 T CA -0.653 61.457 62.100 0.016 0.000 1.003 148 T CB 2.001 70.878 68.868 0.016 0.000 1.084 148 T HN 0.533 nan 8.240 nan 0.000 0.483 149 G N 0.800 109.612 108.800 0.019 0.000 3.310 149 G HA2 0.581 4.541 3.960 -0.001 0.000 0.176 149 G HA3 0.581 4.541 3.960 -0.001 0.000 0.176 149 G C -0.448 174.464 174.900 0.020 0.000 1.307 149 G CA -1.206 43.904 45.100 0.018 0.000 0.935 149 G HN 0.815 nan 8.290 nan 0.000 0.628 150 L N 1.108 122.343 121.223 0.020 0.000 2.490 150 L HA 0.103 4.443 4.340 -0.001 0.000 0.274 150 L C 0.510 177.397 176.870 0.029 0.000 1.201 150 L CA 0.598 55.451 54.840 0.021 0.000 0.869 150 L CB 0.160 42.230 42.059 0.019 0.000 1.123 150 L HN 0.734 nan 8.230 nan 0.000 0.484 151 N N 1.885 120.602 118.700 0.028 0.000 2.721 151 N HA -0.250 4.490 4.740 -0.001 0.000 0.249 151 N C -0.583 174.953 175.510 0.043 0.000 1.072 151 N CA 0.616 53.689 53.050 0.038 0.000 0.710 151 N CB -1.070 37.444 38.487 0.046 0.000 0.993 151 N HN 0.758 nan 8.380 nan 0.000 0.547 152 D N -1.791 118.629 120.400 0.033 0.000 2.911 152 D HA -0.176 4.463 4.640 -0.001 0.000 0.227 152 D C -0.446 175.869 176.300 0.025 0.000 1.164 152 D CA 1.186 55.202 54.000 0.027 0.000 0.782 152 D CB -0.652 40.165 40.800 0.029 0.000 1.094 152 D HN 0.590 nan 8.370 nan 0.000 0.425 153 K N 0.831 121.254 120.400 0.039 0.000 2.276 153 K HA 0.331 4.651 4.320 -0.001 0.000 0.285 153 K C -2.460 174.164 176.600 0.040 0.000 1.062 153 K CA -1.485 54.833 56.287 0.051 0.000 0.918 153 K CB 0.893 33.433 32.500 0.066 0.000 1.055 153 K HN -0.113 nan 8.250 nan 0.000 0.477 154 P HA -0.082 nan 4.420 nan 0.000 0.262 154 P C 0.273 177.593 177.300 0.034 0.000 1.182 154 P CA 0.043 63.164 63.100 0.035 0.000 0.761 154 P CB 0.556 32.283 31.700 0.045 0.000 0.795 155 K N 2.294 122.710 120.400 0.025 0.000 2.097 155 K HA -0.056 4.264 4.320 -0.001 0.000 0.205 155 K C 0.533 177.146 176.600 0.022 0.000 1.050 155 K CA 1.514 57.814 56.287 0.022 0.000 0.938 155 K CB -0.013 32.497 32.500 0.016 0.000 0.718 155 K HN 0.485 nan 8.250 nan 0.000 0.442 156 K N 0.905 121.320 120.400 0.025 0.000 2.206 156 K HA 0.369 4.689 4.320 -0.001 0.000 0.264 156 K C -0.711 175.912 176.600 0.038 0.000 0.967 156 K CA -0.390 55.913 56.287 0.027 0.000 0.844 156 K CB 1.952 34.466 32.500 0.023 0.000 1.099 156 K HN -0.020 nan 8.250 nan 0.000 0.441 157 A N 2.595 125.438 122.820 0.039 0.000 2.566 157 A HA 0.086 4.405 4.320 -0.001 0.000 0.245 157 A C 0.126 177.755 177.584 0.075 0.000 1.056 157 A CA -0.104 51.966 52.037 0.056 0.000 0.757 157 A CB -0.042 18.983 19.000 0.040 0.000 0.979 157 A HN 0.438 nan 8.150 nan 0.000 0.508 158 V N 4.810 124.790 119.914 0.110 0.000 2.304 158 V HA 0.295 4.414 4.120 -0.001 0.000 0.269 158 V C 0.399 176.624 176.094 0.218 0.000 1.036 158 V CA -0.227 62.165 62.300 0.153 0.000 0.840 158 V CB 0.524 32.448 31.823 0.169 0.000 1.036 158 V HN 0.896 nan 8.190 nan 0.000 0.466 159 K N 4.638 125.142 120.400 0.174 0.000 2.207 159 K HA 0.607 4.927 4.320 -0.001 0.000 0.255 159 K C -0.614 176.085 176.600 0.164 0.000 0.941 159 K CA -0.834 55.540 56.287 0.145 0.000 0.825 159 K CB 1.605 34.166 32.500 0.103 0.000 1.119 159 K HN 0.564 nan 8.250 nan 0.000 0.430 160 I N 4.528 125.159 120.570 0.101 0.000 2.311 160 I HA -0.017 4.153 4.170 -0.001 0.000 0.297 160 I C 0.919 177.108 176.117 0.119 0.000 1.131 160 I CA -0.126 61.227 61.300 0.089 0.000 1.289 160 I CB 0.369 38.313 38.000 -0.094 0.000 1.446 160 I HN 0.718 nan 8.210 nan 0.000 0.524 161 N N 3.911 122.698 118.700 0.146 0.000 2.333 161 N HA -0.056 4.684 4.740 -0.001 0.000 0.178 161 N C -0.091 175.501 175.510 0.136 0.000 1.018 161 N CA 0.840 53.965 53.050 0.125 0.000 0.882 161 N CB 0.409 38.965 38.487 0.114 0.000 0.984 161 N HN 0.631 nan 8.380 nan 0.000 0.434 162 D N -1.499 119.010 120.400 0.182 0.000 2.602 162 D HA 0.457 5.096 4.640 -0.001 0.000 0.236 162 D C -1.456 174.958 176.300 0.190 0.000 1.209 162 D CA -0.656 53.457 54.000 0.189 0.000 0.831 162 D CB 1.442 42.388 40.800 0.243 0.000 1.478 162 D HN 0.275 nan 8.370 nan 0.000 0.438 163 C N 0.503 119.808 119.300 0.010 0.000 3.311 163 C HA 1.121 5.581 4.460 -0.001 0.000 0.325 163 C C 0.017 174.603 174.990 -0.673 0.000 1.352 163 C CA -0.078 58.742 59.018 -0.330 0.000 1.308 163 C CB 1.090 28.937 27.740 0.177 0.000 1.619 163 C HN 0.866 nan 8.230 nan 0.000 0.469 164 G N -0.395 107.779 108.800 -1.043 0.000 2.322 164 G HA2 0.562 4.522 3.960 -0.001 0.000 0.295 164 G HA3 0.562 4.522 3.960 -0.001 0.000 0.295 164 G C -2.063 172.614 174.900 -0.372 0.000 1.369 164 G CA -0.164 44.580 45.100 -0.592 0.000 0.821 164 G HN 1.502 nan 8.290 nan 0.000 0.536 165 V N 1.486 121.346 119.914 -0.090 0.000 2.370 165 V HA 0.471 4.590 4.120 -0.001 0.000 0.279 165 V C 0.847 177.004 176.094 0.104 0.000 1.029 165 V CA -0.557 61.735 62.300 -0.012 0.000 0.870 165 V CB 0.784 32.584 31.823 -0.039 0.000 0.984 165 V HN 0.623 nan 8.190 nan 0.000 0.451 166 L N 0.000 121.303 121.223 0.133 0.000 2.949 166 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 166 L CA 0.000 54.897 54.840 0.095 0.000 0.813 166 L CB 0.000 42.110 42.059 0.085 0.000 0.961 166 L HN 0.000 nan 8.230 nan 0.000 0.502