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 2r1a_1_E DATA FIRST_RESID 31 DATA SEQUENCE DTDQPIHIES DQQSLDMQGN VVTFTGNVIV TQGTIKINAD KVVVTRPXXX DATA SEQUENCE XXKEVIDGYG KPATFYQMQD NGKPVEGHAS QMHYELAKDF VVLTGNAYLQ DATA SEQUENCE QVDSNIKGDK ITYLVKEQKM QAFSDKGKRV TTVLVPS 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 31 D HA 0.000 nan 4.640 nan 0.000 0.175 31 D C 0.000 176.335 176.300 0.059 0.000 2.045 31 D CA 0.000 54.025 54.000 0.041 0.000 0.868 31 D CB 0.000 40.830 40.800 0.050 0.000 0.688 32 T N -2.096 112.503 114.554 0.074 0.000 3.219 32 T HA 0.222 4.572 4.350 -0.000 0.000 0.249 32 T C 0.359 175.112 174.700 0.088 0.000 1.099 32 T CA 1.187 63.350 62.100 0.105 0.000 0.988 32 T CB 0.136 69.067 68.868 0.106 0.000 0.999 32 T HN 0.469 nan 8.240 nan 0.000 0.550 33 D N -0.139 120.298 120.400 0.061 0.000 2.473 33 D HA 0.051 4.691 4.640 -0.000 0.000 0.230 33 D C 0.426 176.752 176.300 0.044 0.000 1.097 33 D CA -0.082 53.948 54.000 0.051 0.000 0.861 33 D CB 0.271 41.094 40.800 0.039 0.000 1.114 33 D HN 0.328 nan 8.370 nan 0.000 0.500 34 Q N 1.802 121.622 119.800 0.033 0.000 2.474 34 Q HA 0.184 4.524 4.340 -0.000 0.000 0.256 34 Q C -2.240 173.778 176.000 0.031 0.000 1.048 34 Q CA -1.455 54.360 55.803 0.019 0.000 0.922 34 Q CB -0.844 27.890 28.738 -0.006 0.000 1.288 34 Q HN -0.017 nan 8.270 nan 0.000 0.484 35 P HA -0.057 nan 4.420 nan 0.000 0.261 35 P C -0.631 176.765 177.300 0.160 0.000 1.165 35 P CA 0.439 63.614 63.100 0.126 0.000 0.759 35 P CB 0.187 32.007 31.700 0.199 0.000 0.772 36 I N 3.799 124.466 120.570 0.162 0.000 2.342 36 I HA 0.180 4.350 4.170 -0.000 0.000 0.291 36 I C 0.939 177.161 176.117 0.174 0.000 1.010 36 I CA 0.352 61.709 61.300 0.094 0.000 1.308 36 I CB 0.179 38.176 38.000 -0.006 0.000 1.400 36 I HN 0.355 nan 8.210 nan 0.000 0.488 37 H N 7.051 126.060 119.070 -0.102 0.000 2.348 37 H HA 0.429 4.985 4.556 -0.000 0.000 0.232 37 H C -0.483 174.771 175.328 -0.124 0.000 1.419 37 H CA -0.504 55.492 56.048 -0.085 0.000 1.416 37 H CB 0.655 30.378 29.762 -0.064 0.000 1.510 37 H HN 0.439 nan 8.280 nan 0.000 0.507 38 I N 2.707 123.207 120.570 -0.116 0.000 2.529 38 I HA 0.054 4.224 4.170 -0.000 0.000 0.284 38 I C -0.032 176.009 176.117 -0.127 0.000 1.082 38 I CA 0.188 61.334 61.300 -0.257 0.000 1.406 38 I CB 0.798 38.426 38.000 -0.619 0.000 1.405 38 I HN 0.567 nan 8.210 nan 0.000 0.548 39 E N 4.054 124.204 120.200 -0.084 0.000 2.388 39 E HA 0.568 4.918 4.350 -0.000 0.000 0.289 39 E C -1.002 175.642 176.600 0.074 0.000 0.944 39 E CA -0.845 55.587 56.400 0.053 0.000 0.792 39 E CB 1.537 31.260 29.700 0.037 0.000 1.239 39 E HN 0.576 nan 8.360 nan 0.000 0.412 40 S N 1.741 117.531 115.700 0.150 0.000 4.344 40 S HA 0.512 4.982 4.470 -0.000 0.000 0.236 40 S C -0.269 174.383 174.600 0.087 0.000 1.105 40 S CA -0.166 58.112 58.200 0.129 0.000 1.634 40 S CB 0.281 63.612 63.200 0.219 0.000 1.220 40 S HN 0.377 nan 8.310 nan 0.000 0.740 41 D N 0.646 121.092 120.400 0.078 0.000 2.531 41 D HA 0.407 5.047 4.640 -0.000 0.000 0.263 41 D C 1.011 177.327 176.300 0.027 0.000 1.057 41 D CA 1.270 55.296 54.000 0.043 0.000 0.909 41 D CB 0.297 41.117 40.800 0.033 0.000 1.236 41 D HN 0.731 nan 8.370 nan 0.000 0.494 42 Q N 0.142 119.956 119.800 0.025 0.000 3.252 42 Q HA 0.812 5.152 4.340 -0.000 0.000 0.324 42 Q C -1.273 174.681 176.000 -0.076 0.000 0.963 42 Q CA -0.567 55.224 55.803 -0.020 0.000 0.820 42 Q CB 1.388 30.114 28.738 -0.021 0.000 1.497 42 Q HN 0.139 nan 8.270 nan 0.000 0.484 43 Q N -2.162 117.549 119.800 -0.148 0.000 2.944 43 Q HA 0.478 4.818 4.340 -0.000 0.000 0.247 43 Q C -1.513 174.337 176.000 -0.251 0.000 0.985 43 Q CA -0.014 55.598 55.803 -0.319 0.000 0.872 43 Q CB 0.151 28.495 28.738 -0.656 0.000 2.052 43 Q HN 1.634 nan 8.270 nan 0.000 0.515 44 S N -0.083 115.458 115.700 -0.265 0.000 2.775 44 S HA 0.831 5.301 4.470 -0.000 0.000 0.277 44 S C 0.025 174.528 174.600 -0.162 0.000 1.156 44 S CA -0.259 57.840 58.200 -0.169 0.000 1.081 44 S CB 0.601 63.739 63.200 -0.103 0.000 1.054 44 S HN 1.646 nan 8.310 nan 0.000 0.482 45 L N 1.362 122.501 121.223 -0.141 0.000 2.475 45 L HA 0.934 5.274 4.340 -0.000 0.000 0.253 45 L C 0.418 177.257 176.870 -0.052 0.000 1.198 45 L CA -0.171 54.614 54.840 -0.092 0.000 0.814 45 L CB -0.025 41.990 42.059 -0.074 0.000 1.134 45 L HN 1.054 nan 8.230 nan 0.000 0.478 46 D N 0.340 120.724 120.400 -0.028 0.000 2.633 46 D HA 0.499 5.139 4.640 -0.000 0.000 0.198 46 D C -0.203 176.096 176.300 -0.003 0.000 1.273 46 D CA 0.374 54.365 54.000 -0.015 0.000 0.830 46 D CB 1.384 42.176 40.800 -0.013 0.000 1.771 46 D HN 1.009 nan 8.370 nan 0.000 0.547 47 M N 1.993 121.591 119.600 -0.002 0.000 2.313 47 M HA 0.344 4.824 4.480 -0.000 0.000 0.273 47 M C 1.877 178.179 176.300 0.003 0.000 1.049 47 M CA 1.447 56.749 55.300 0.003 0.000 1.004 47 M CB -0.922 31.680 32.600 0.003 0.000 1.461 47 M HN 0.592 nan 8.290 nan 0.000 0.514 48 Q N 0.589 120.389 119.800 -0.000 0.000 2.170 48 Q HA 0.301 4.641 4.340 -0.000 0.000 0.203 48 Q C 1.964 177.966 176.000 0.004 0.000 0.976 48 Q CA 2.458 58.261 55.803 0.000 0.000 0.858 48 Q CB -0.893 27.844 28.738 -0.003 0.000 0.907 48 Q HN 1.014 nan 8.270 nan 0.000 0.433 49 G N -0.864 107.940 108.800 0.006 0.000 2.727 49 G HA2 0.362 4.322 3.960 -0.000 0.000 0.212 49 G HA3 0.362 4.322 3.960 -0.000 0.000 0.212 49 G C 0.205 175.113 174.900 0.014 0.000 2.076 49 G CA 0.466 45.573 45.100 0.011 0.000 0.744 49 G HN 0.500 nan 8.290 nan 0.000 0.775 50 N N -1.276 117.435 118.700 0.019 0.000 2.815 50 N HA 0.201 4.941 4.740 -0.000 0.000 0.212 50 N C -1.559 173.972 175.510 0.034 0.000 1.306 50 N CA -0.150 52.915 53.050 0.025 0.000 1.744 50 N CB 1.268 39.772 38.487 0.027 0.000 1.438 50 N HN 0.176 nan 8.380 nan 0.000 0.632 51 V N 1.406 121.338 119.914 0.030 0.000 2.409 51 V HA 0.499 4.619 4.120 -0.000 0.000 0.291 51 V C -0.245 175.869 176.094 0.033 0.000 1.020 51 V CA -0.647 61.677 62.300 0.041 0.000 0.848 51 V CB 1.732 33.574 31.823 0.033 0.000 0.990 51 V HN -0.086 nan 8.190 nan 0.000 0.430 52 V N 3.962 123.917 119.914 0.068 0.000 2.284 52 V HA 0.303 4.423 4.120 -0.000 0.000 0.274 52 V C 0.440 176.591 176.094 0.094 0.000 1.023 52 V CA -0.408 61.918 62.300 0.043 0.000 0.808 52 V CB 1.169 33.055 31.823 0.106 0.000 1.035 52 V HN 0.892 nan 8.190 nan 0.000 0.445 53 T N 5.225 119.776 114.554 -0.006 0.000 2.907 53 T HA 0.547 4.897 4.350 -0.000 0.000 0.298 53 T C -0.525 174.128 174.700 -0.078 0.000 1.017 53 T CA 0.443 62.570 62.100 0.045 0.000 1.118 53 T CB 0.340 69.209 68.868 0.001 0.000 0.948 53 T HN 0.310 nan 8.240 nan 0.000 0.531 54 F N 1.287 121.253 119.950 0.026 0.000 2.507 54 F HA 0.489 5.016 4.527 -0.000 0.000 0.325 54 F C 0.546 176.361 175.800 0.025 0.000 1.116 54 F CA -0.697 57.315 58.000 0.021 0.000 0.930 54 F CB 2.304 41.316 39.000 0.020 0.000 1.146 54 F HN 0.396 nan 8.300 nan 0.000 0.447 55 T N 1.902 116.546 114.554 0.150 0.000 2.928 55 T HA 0.770 5.120 4.350 -0.000 0.000 0.296 55 T C -0.126 174.624 174.700 0.084 0.000 1.000 55 T CA -0.608 61.552 62.100 0.101 0.000 0.989 55 T CB 1.650 70.547 68.868 0.048 0.000 1.005 55 T HN 1.070 nan 8.240 nan 0.000 0.442 56 G N 1.401 110.248 108.800 0.079 0.000 2.347 56 G HA2 0.318 4.278 3.960 -0.000 0.000 0.224 56 G HA3 0.318 4.278 3.960 -0.000 0.000 0.224 56 G C -0.399 174.533 174.900 0.054 0.000 1.318 56 G CA -0.250 44.885 45.100 0.058 0.000 1.016 56 G HN 0.876 nan 8.290 nan 0.000 0.469 57 N N 0.245 118.970 118.700 0.041 0.000 3.103 57 N HA 0.494 5.234 4.740 -0.000 0.000 0.305 57 N C 0.484 176.012 175.510 0.030 0.000 1.232 57 N CA 0.599 53.667 53.050 0.030 0.000 1.190 57 N CB 0.016 38.514 38.487 0.018 0.000 1.461 57 N HN 1.222 nan 8.380 nan 0.000 0.538 58 V N 0.426 120.364 119.914 0.040 0.000 2.585 58 V HA 0.333 4.453 4.120 -0.000 0.000 0.296 58 V C 0.444 176.527 176.094 -0.018 0.000 1.035 58 V CA -0.382 61.936 62.300 0.029 0.000 1.084 58 V CB 0.415 32.267 31.823 0.049 0.000 0.953 58 V HN 0.528 nan 8.190 nan 0.000 0.483 59 I N 4.792 125.332 120.570 -0.050 0.000 2.500 59 I HA 0.406 4.576 4.170 -0.000 0.000 0.286 59 I C -0.364 175.677 176.117 -0.126 0.000 1.063 59 I CA -0.613 60.641 61.300 -0.077 0.000 1.062 59 I CB 1.700 39.667 38.000 -0.055 0.000 1.223 59 I HN 0.644 nan 8.210 nan 0.000 0.435 60 V N 6.697 126.513 119.914 -0.163 0.000 2.384 60 V HA 0.849 4.969 4.120 -0.000 0.000 0.287 60 V C 0.254 176.232 176.094 -0.193 0.000 1.020 60 V CA 0.235 62.411 62.300 -0.205 0.000 0.850 60 V CB 1.974 33.633 31.823 -0.274 0.000 0.987 60 V HN 1.085 nan 8.190 nan 0.000 0.436 61 T N 3.459 117.924 114.554 -0.148 0.000 2.930 61 T HA 0.716 5.066 4.350 -0.000 0.000 0.290 61 T C -0.727 173.888 174.700 -0.141 0.000 1.052 61 T CA -0.694 61.320 62.100 -0.143 0.000 1.017 61 T CB 1.955 70.757 68.868 -0.111 0.000 1.137 61 T HN 0.939 nan 8.240 nan 0.000 0.511 62 Q N 0.075 119.794 119.800 -0.135 0.000 2.429 62 Q HA 0.440 4.780 4.340 -0.000 0.000 0.247 62 Q C 0.631 176.592 176.000 -0.065 0.000 0.915 62 Q CA 0.135 55.878 55.803 -0.100 0.000 0.971 62 Q CB 0.925 29.596 28.738 -0.111 0.000 1.468 62 Q HN 1.398 nan 8.270 nan 0.000 0.439 63 G N 2.489 111.251 108.800 -0.063 0.000 2.704 63 G HA2 -0.486 3.474 3.960 -0.000 0.000 0.344 63 G HA3 -0.486 3.474 3.960 -0.000 0.000 0.344 63 G C 0.666 175.549 174.900 -0.027 0.000 1.200 63 G CA 1.610 46.687 45.100 -0.038 0.000 0.962 63 G HN 1.023 nan 8.290 nan 0.000 0.552 64 T N -0.533 114.028 114.554 0.013 0.000 3.040 64 T HA 0.588 4.938 4.350 -0.000 0.000 0.250 64 T C 1.479 176.247 174.700 0.114 0.000 1.058 64 T CA 0.517 62.654 62.100 0.062 0.000 0.988 64 T CB 0.138 69.054 68.868 0.081 0.000 0.993 64 T HN 0.594 nan 8.240 nan 0.000 0.519 65 I N 1.945 122.535 120.570 0.034 0.000 3.112 65 I HA 0.475 4.645 4.170 -0.000 0.000 0.284 65 I C 0.704 176.806 176.117 -0.025 0.000 1.227 65 I CA 0.113 61.401 61.300 -0.020 0.000 1.369 65 I CB 0.263 38.174 38.000 -0.148 0.000 1.376 65 I HN 0.276 nan 8.210 nan 0.000 0.608 66 K N 5.526 125.874 120.400 -0.086 0.000 2.739 66 K HA 0.576 4.896 4.320 -0.000 0.000 0.288 66 K C -1.210 175.278 176.600 -0.186 0.000 1.142 66 K CA -0.385 55.829 56.287 -0.122 0.000 1.060 66 K CB 0.213 32.647 32.500 -0.110 0.000 1.338 66 K HN 0.525 nan 8.250 nan 0.000 0.514 67 I N 2.543 122.968 120.570 -0.243 0.000 2.336 67 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 67 I C 0.034 176.084 176.117 -0.111 0.000 0.991 67 I CA -0.923 60.251 61.300 -0.211 0.000 1.227 67 I CB 1.789 39.628 38.000 -0.268 0.000 1.366 67 I HN 0.597 nan 8.210 nan 0.000 0.466 68 N N 5.372 124.045 118.700 -0.045 0.000 2.362 68 N HA 0.823 5.563 4.740 -0.000 0.000 0.298 68 N C -0.876 174.641 175.510 0.012 0.000 1.048 68 N CA -0.438 52.600 53.050 -0.020 0.000 0.858 68 N CB 2.700 41.181 38.487 -0.010 0.000 1.218 68 N HN 0.696 nan 8.380 nan 0.000 0.488 69 A N 0.862 123.693 122.820 0.018 0.000 2.557 69 A HA 0.389 4.709 4.320 -0.000 0.000 0.292 69 A C -0.726 176.898 177.584 0.066 0.000 1.139 69 A CA -0.513 51.555 52.037 0.051 0.000 0.665 69 A CB 1.077 20.108 19.000 0.053 0.000 1.285 69 A HN 0.516 nan 8.150 nan 0.000 0.433 70 D N -0.177 120.282 120.400 0.099 0.000 2.338 70 D HA 0.162 4.802 4.640 -0.000 0.000 0.208 70 D C 0.175 176.546 176.300 0.119 0.000 0.997 70 D CA 1.094 55.152 54.000 0.097 0.000 0.880 70 D CB 0.573 41.428 40.800 0.092 0.000 0.980 70 D HN 0.465 nan 8.370 nan 0.000 0.509 71 K N 0.707 121.210 120.400 0.172 0.000 2.565 71 K HA 0.379 4.698 4.320 -0.000 0.000 0.251 71 K C -1.959 174.813 176.600 0.286 0.000 0.956 71 K CA -0.411 55.996 56.287 0.200 0.000 0.809 71 K CB 2.281 34.866 32.500 0.142 0.000 1.267 71 K HN -0.307 nan 8.250 nan 0.000 0.438 72 V N 4.580 124.643 119.914 0.248 0.000 2.409 72 V HA 0.382 4.502 4.120 -0.000 0.000 0.291 72 V C -0.466 175.795 176.094 0.279 0.000 1.020 72 V CA -0.816 61.611 62.300 0.212 0.000 0.848 72 V CB 1.571 33.403 31.823 0.016 0.000 0.990 72 V HN 0.558 nan 8.190 nan 0.000 0.430 73 V N 4.722 124.795 119.914 0.264 0.000 2.357 73 V HA 0.780 4.900 4.120 -0.000 0.000 0.284 73 V C -0.260 175.929 176.094 0.158 0.000 1.018 73 V CA -0.705 61.732 62.300 0.227 0.000 0.841 73 V CB 1.448 33.394 31.823 0.206 0.000 0.991 73 V HN 0.662 nan 8.190 nan 0.000 0.437 74 V N 2.855 122.868 119.914 0.165 0.000 2.427 74 V HA 0.921 5.041 4.120 -0.000 0.000 0.286 74 V C 0.369 176.521 176.094 0.096 0.000 1.034 74 V CA 0.200 62.565 62.300 0.109 0.000 0.893 74 V CB 0.820 32.711 31.823 0.112 0.000 0.982 74 V HN 1.120 nan 8.190 nan 0.000 0.452 75 T N 1.751 116.345 114.554 0.067 0.000 2.907 75 T HA 0.703 5.053 4.350 -0.000 0.000 0.292 75 T C -0.372 174.359 174.700 0.051 0.000 1.043 75 T CA -0.829 61.306 62.100 0.059 0.000 1.003 75 T CB 2.310 71.212 68.868 0.057 0.000 1.084 75 T HN 0.728 nan 8.240 nan 0.000 0.483 76 R N 1.908 122.436 120.500 0.046 0.000 2.651 76 R HA 0.412 4.752 4.340 -0.000 0.000 0.282 76 R C -2.359 173.962 176.300 0.035 0.000 1.565 76 R CA -1.170 54.955 56.100 0.041 0.000 1.661 76 R CB 0.241 30.565 30.300 0.040 0.000 1.189 76 R HN 0.602 nan 8.270 nan 0.000 0.621 84 E N -1.609 118.627 120.200 0.060 0.000 7.513 84 E HA 0.175 4.525 4.350 -0.000 0.000 0.298 84 E C -0.779 175.872 176.600 0.085 0.000 0.763 84 E CA 0.198 56.639 56.400 0.069 0.000 1.442 84 E CB -2.009 27.734 29.700 0.071 0.000 0.916 84 E HN 1.498 nan 8.360 nan 0.000 0.262 85 V N 3.674 123.623 119.914 0.059 0.000 2.305 85 V HA 0.563 4.683 4.120 -0.000 0.000 0.275 85 V C 0.774 176.856 176.094 -0.019 0.000 1.020 85 V CA -0.295 62.019 62.300 0.024 0.000 0.811 85 V CB 1.442 33.255 31.823 -0.015 0.000 1.031 85 V HN 1.080 nan 8.190 nan 0.000 0.439 86 I N 2.811 123.404 120.570 0.039 0.000 2.588 86 I HA 0.279 4.449 4.170 -0.000 0.000 0.283 86 I C 0.168 176.237 176.117 -0.080 0.000 1.119 86 I CA -0.308 60.991 61.300 -0.001 0.000 1.419 86 I CB 0.834 38.832 38.000 -0.003 0.000 1.394 86 I HN 0.774 nan 8.210 nan 0.000 0.562 87 D N 2.852 123.219 120.400 -0.055 0.000 2.386 87 D HA 0.521 5.161 4.640 -0.000 0.000 0.247 87 D C 0.277 176.499 176.300 -0.130 0.000 1.336 87 D CA 0.025 53.957 54.000 -0.113 0.000 0.976 87 D CB 1.429 42.208 40.800 -0.035 0.000 1.257 87 D HN 0.836 nan 8.370 nan 0.000 0.570 88 G N 1.160 109.832 108.800 -0.214 0.000 2.476 88 G HA2 0.550 4.510 3.960 -0.000 0.000 0.286 88 G HA3 0.550 4.510 3.960 -0.000 0.000 0.286 88 G C -1.005 173.650 174.900 -0.409 0.000 1.177 88 G CA -0.080 44.933 45.100 -0.145 0.000 0.870 88 G HN 0.322 nan 8.290 nan 0.000 0.528 89 Y N -1.078 119.262 120.300 0.067 0.000 2.644 89 Y HA 0.683 5.233 4.550 -0.000 0.000 0.338 89 Y C 0.498 176.436 175.900 0.064 0.000 1.119 89 Y CA -0.063 58.079 58.100 0.070 0.000 1.060 89 Y CB 2.646 41.145 38.460 0.064 0.000 1.294 89 Y HN 1.214 nan 8.280 nan 0.000 0.472 90 G N 1.453 110.394 108.800 0.235 0.000 2.528 90 G HA2 0.081 4.041 3.960 -0.000 0.000 0.681 90 G HA3 0.081 4.041 3.960 -0.000 0.000 0.681 90 G C -2.022 172.950 174.900 0.119 0.000 1.340 90 G CA -1.366 43.822 45.100 0.147 0.000 0.855 90 G HN 0.460 nan 8.290 nan 0.000 0.649 91 K N 2.150 122.606 120.400 0.093 0.000 2.347 91 K HA 0.512 4.832 4.320 -0.000 0.000 0.262 91 K C -2.227 174.403 176.600 0.051 0.000 1.052 91 K CA -1.281 55.056 56.287 0.082 0.000 0.946 91 K CB 2.015 34.559 32.500 0.073 0.000 1.220 91 K HN 0.442 nan 8.250 nan 0.000 0.450 92 P HA 0.342 nan 4.420 nan 0.000 0.306 92 P C -1.163 176.197 177.300 0.099 0.000 1.385 92 P CA -0.741 62.415 63.100 0.093 0.000 0.915 92 P CB 1.739 33.469 31.700 0.049 0.000 1.013 93 A N 2.537 125.435 122.820 0.130 0.000 2.450 93 A HA 0.525 4.845 4.320 -0.000 0.000 0.255 93 A C 0.852 178.535 177.584 0.166 0.000 1.096 93 A CA 0.072 52.180 52.037 0.117 0.000 0.778 93 A CB -0.279 18.776 19.000 0.093 0.000 1.031 93 A HN 0.707 nan 8.150 nan 0.000 0.494 94 T N -0.349 114.293 114.554 0.146 0.000 2.910 94 T HA 0.773 5.123 4.350 -0.000 0.000 0.279 94 T C -0.530 174.315 174.700 0.242 0.000 0.989 94 T CA -0.570 61.652 62.100 0.204 0.000 0.968 94 T CB 1.057 70.010 68.868 0.141 0.000 1.135 94 T HN 0.837 nan 8.240 nan 0.000 0.562 95 F N 0.238 120.248 119.950 0.101 0.000 2.641 95 F HA 0.641 5.168 4.527 -0.000 0.000 0.308 95 F C -1.985 173.895 175.800 0.134 0.000 1.105 95 F CA -1.083 56.964 58.000 0.077 0.000 0.964 95 F CB 1.981 40.994 39.000 0.021 0.000 1.294 95 F HN 0.857 nan 8.300 nan 0.000 0.442 96 Y N 3.724 123.978 120.300 -0.075 0.000 2.571 96 Y HA 0.597 5.147 4.550 -0.000 0.000 0.341 96 Y C -1.748 174.154 175.900 0.005 0.000 1.076 96 Y CA -0.560 57.581 58.100 0.069 0.000 1.029 96 Y CB 1.921 40.367 38.460 -0.024 0.000 1.308 96 Y HN 0.693 nan 8.280 nan 0.000 0.461 97 Q N 4.240 123.664 119.800 -0.627 0.000 2.313 97 Q HA 0.625 4.965 4.340 -0.000 0.000 0.255 97 Q C -1.878 173.751 176.000 -0.619 0.000 0.944 97 Q CA -0.391 55.189 55.803 -0.371 0.000 0.881 97 Q CB 1.327 30.089 28.738 0.040 0.000 1.375 97 Q HN 1.007 nan 8.270 nan 0.000 0.422 98 M N 2.626 122.037 119.600 -0.315 0.000 2.144 98 M HA 0.677 5.157 4.480 -0.000 0.000 0.356 98 M C -0.500 175.772 176.300 -0.048 0.000 1.217 98 M CA -0.236 54.985 55.300 -0.132 0.000 1.087 98 M CB 1.042 33.698 32.600 0.094 0.000 1.609 98 M HN 0.665 nan 8.290 nan 0.000 0.467 99 Q N 1.194 120.968 119.800 -0.044 0.000 2.241 99 Q HA 0.365 4.705 4.340 -0.000 0.000 0.262 99 Q C 0.498 176.501 176.000 0.005 0.000 1.014 99 Q CA -0.454 55.343 55.803 -0.009 0.000 0.885 99 Q CB 1.712 30.442 28.738 -0.014 0.000 1.311 99 Q HN 0.929 nan 8.270 nan 0.000 0.461 100 D N 0.559 120.966 120.400 0.013 0.000 2.203 100 D HA -0.246 4.394 4.640 -0.000 0.000 0.199 100 D C 1.012 177.318 176.300 0.009 0.000 0.997 100 D CA 1.712 55.720 54.000 0.013 0.000 0.863 100 D CB -0.159 40.649 40.800 0.013 0.000 0.928 100 D HN 0.711 nan 8.370 nan 0.000 0.458 101 N N -0.006 118.697 118.700 0.006 0.000 2.550 101 N HA 0.011 4.751 4.740 -0.000 0.000 0.186 101 N C 1.293 176.807 175.510 0.007 0.000 1.110 101 N CA 0.595 53.648 53.050 0.004 0.000 0.912 101 N CB 0.069 38.556 38.487 0.001 0.000 0.968 101 N HN 0.178 nan 8.380 nan 0.000 0.448 102 G N -0.853 107.952 108.800 0.010 0.000 2.149 102 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.235 102 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.235 102 G C -0.127 174.783 174.900 0.017 0.000 1.018 102 G CA 0.411 45.521 45.100 0.016 0.000 0.728 102 G HN 0.797 nan 8.290 nan 0.000 0.508 103 K N -0.067 120.337 120.400 0.005 0.000 2.443 103 K HA 0.886 5.206 4.320 -0.000 0.000 0.252 103 K C -2.445 174.135 176.600 -0.033 0.000 0.933 103 K CA -1.246 55.041 56.287 -0.000 0.000 0.792 103 K CB 1.908 34.406 32.500 -0.004 0.000 1.185 103 K HN 0.122 nan 8.250 nan 0.000 0.425 104 P HA 0.440 nan 4.420 nan 0.000 0.271 104 P C -0.406 176.792 177.300 -0.170 0.000 1.244 104 P CA -0.083 62.928 63.100 -0.149 0.000 0.793 104 P CB 0.723 32.439 31.700 0.026 0.000 0.984 105 V N -2.118 117.622 119.914 -0.289 0.000 2.763 105 V HA 0.544 4.664 4.120 -0.000 0.000 0.257 105 V C 0.339 176.340 176.094 -0.154 0.000 0.906 105 V CA -0.336 61.845 62.300 -0.199 0.000 0.894 105 V CB 0.198 31.895 31.823 -0.209 0.000 1.052 105 V HN 0.505 nan 8.190 nan 0.000 0.491 106 E N 1.615 121.799 120.200 -0.026 0.000 3.570 106 E HA 0.874 5.224 4.350 -0.000 0.000 0.298 106 E C 0.895 177.548 176.600 0.089 0.000 1.489 106 E CA 0.150 56.628 56.400 0.130 0.000 1.457 106 E CB 0.871 30.700 29.700 0.214 0.000 1.247 106 E HN 2.676 nan 8.360 nan 0.000 0.778 107 G N -0.884 108.054 108.800 0.229 0.000 2.321 107 G HA2 0.480 4.440 3.960 -0.000 0.000 0.339 107 G HA3 0.480 4.440 3.960 -0.000 0.000 0.339 107 G C -0.784 174.309 174.900 0.321 0.000 1.518 107 G CA -0.058 45.168 45.100 0.209 0.000 0.994 107 G HN 1.701 nan 8.290 nan 0.000 0.668 108 H N -0.544 118.644 119.070 0.196 0.000 3.064 108 H HA 0.925 5.480 4.556 -0.000 0.000 0.352 108 H C -0.311 175.087 175.328 0.116 0.000 1.260 108 H CA -0.240 55.898 56.048 0.149 0.000 1.160 108 H CB 1.356 31.188 29.762 0.116 0.000 1.879 108 H HN 2.021 nan 8.280 nan 0.000 0.544 109 A N 1.183 124.083 122.820 0.134 0.000 3.742 109 A HA 0.558 4.878 4.320 -0.000 0.000 0.282 109 A C -0.066 177.599 177.584 0.134 0.000 1.117 109 A CA 0.110 52.185 52.037 0.062 0.000 0.624 109 A CB 0.600 19.612 19.000 0.020 0.000 1.548 109 A HN 0.587 nan 8.150 nan 0.000 0.723 110 S N -0.869 114.886 115.700 0.091 0.000 2.541 110 S HA 0.174 4.644 4.470 -0.000 0.000 0.219 110 S C 0.781 175.413 174.600 0.053 0.000 1.025 110 S CA 0.529 58.788 58.200 0.099 0.000 0.917 110 S CB -0.143 63.119 63.200 0.104 0.000 0.859 110 S HN 0.638 nan 8.310 nan 0.000 0.584 111 Q N 0.968 120.771 119.800 0.004 0.000 2.241 111 Q HA 0.361 4.701 4.340 -0.000 0.000 0.254 111 Q C -1.160 174.800 176.000 -0.067 0.000 0.917 111 Q CA -0.205 55.509 55.803 -0.149 0.000 0.919 111 Q CB 0.663 29.320 28.738 -0.134 0.000 1.237 111 Q HN 0.241 nan 8.270 nan 0.000 0.434 112 M N 4.002 123.539 119.600 -0.106 0.000 3.157 112 M HA 0.105 4.584 4.480 -0.000 0.000 0.213 112 M C -1.040 175.316 176.300 0.094 0.000 1.177 112 M CA -0.393 54.938 55.300 0.051 0.000 1.109 112 M CB -0.016 32.635 32.600 0.085 0.000 1.262 112 M HN 0.680 nan 8.290 nan 0.000 0.570 113 H N 1.069 120.157 119.070 0.030 0.000 3.215 113 H HA 0.038 4.594 4.556 -0.000 0.000 0.253 113 H C -1.452 173.982 175.328 0.176 0.000 1.102 113 H CA 0.653 56.747 56.048 0.076 0.000 1.482 113 H CB 0.133 29.928 29.762 0.055 0.000 1.542 113 H HN 0.411 nan 8.280 nan 0.000 0.498 114 Y N 4.425 124.734 120.300 0.015 0.000 2.331 114 Y HA 0.285 4.835 4.550 -0.000 0.000 0.338 114 Y C -0.618 175.318 175.900 0.059 0.000 0.992 114 Y CA -0.724 57.437 58.100 0.101 0.000 1.121 114 Y CB 0.787 39.281 38.460 0.057 0.000 1.184 114 Y HN 0.656 nan 8.280 nan 0.000 0.469 115 E N 5.014 125.084 120.200 -0.217 0.000 2.244 115 E HA 0.302 4.652 4.350 -0.000 0.000 0.266 115 E C -1.102 175.308 176.600 -0.316 0.000 0.914 115 E CA -0.853 55.486 56.400 -0.101 0.000 0.794 115 E CB 2.317 32.050 29.700 0.056 0.000 1.210 115 E HN 0.595 nan 8.360 nan 0.000 0.414 116 L N 1.430 122.638 121.223 -0.025 0.000 3.229 116 L HA 0.374 4.714 4.340 -0.000 0.000 0.286 116 L C 0.671 177.569 176.870 0.047 0.000 1.239 116 L CA 0.474 55.349 54.840 0.059 0.000 1.035 116 L CB 0.389 42.608 42.059 0.268 0.000 1.408 116 L HN 0.681 nan 8.230 nan 0.000 0.593 117 A N -0.387 122.445 122.820 0.020 0.000 1.973 117 A HA 0.523 4.843 4.320 -0.000 0.000 0.210 117 A C 1.593 179.182 177.584 0.009 0.000 1.200 117 A CA 1.755 53.804 52.037 0.019 0.000 0.707 117 A CB -0.024 18.985 19.000 0.015 0.000 0.862 117 A HN 0.351 nan 8.150 nan 0.000 0.461 118 K N -1.959 118.441 120.400 0.001 0.000 7.812 118 K HA -0.174 4.146 4.320 -0.000 0.000 0.191 118 K C 0.248 176.865 176.600 0.027 0.000 1.558 118 K CA 1.258 57.549 56.287 0.007 0.000 0.906 118 K CB -2.115 30.383 32.500 -0.004 0.000 0.410 118 K HN 0.902 nan 8.250 nan 0.000 0.449 119 D N -1.677 118.714 120.400 -0.015 0.000 3.029 119 D HA -0.050 4.590 4.640 -0.000 0.000 0.216 119 D C -0.783 175.461 176.300 -0.094 0.000 1.076 119 D CA 1.222 55.181 54.000 -0.069 0.000 0.833 119 D CB -1.558 39.235 40.800 -0.011 0.000 1.083 119 D HN 0.781 nan 8.370 nan 0.000 0.443 120 F N 0.211 119.978 119.950 -0.306 0.000 2.458 120 F HA 0.580 5.107 4.527 -0.000 0.000 0.336 120 F C 0.348 176.046 175.800 -0.171 0.000 1.114 120 F CA -0.613 57.270 58.000 -0.195 0.000 0.987 120 F CB 1.475 40.404 39.000 -0.119 0.000 1.130 120 F HN -0.047 nan 8.300 nan 0.000 0.458 121 V N 6.312 126.103 119.914 -0.205 0.000 2.350 121 V HA 0.670 4.790 4.120 -0.000 0.000 0.285 121 V C -1.277 174.831 176.094 0.025 0.000 1.014 121 V CA -0.772 61.578 62.300 0.084 0.000 0.831 121 V CB 1.585 33.613 31.823 0.341 0.000 1.000 121 V HN 0.498 nan 8.190 nan 0.000 0.433 122 V N 6.612 126.629 119.914 0.172 0.000 2.370 122 V HA 0.590 4.710 4.120 -0.000 0.000 0.283 122 V C -0.053 176.099 176.094 0.098 0.000 1.023 122 V CA -0.555 61.816 62.300 0.117 0.000 0.857 122 V CB 1.287 33.167 31.823 0.095 0.000 0.985 122 V HN 0.755 nan 8.190 nan 0.000 0.443 123 L N 4.893 126.135 121.223 0.031 0.000 2.329 123 L HA 0.814 5.154 4.340 -0.000 0.000 0.279 123 L C -0.056 176.821 176.870 0.012 0.000 1.014 123 L CA -0.272 54.580 54.840 0.020 0.000 0.814 123 L CB 2.030 44.071 42.059 -0.030 0.000 1.257 123 L HN 0.559 nan 8.230 nan 0.000 0.424 124 T N -0.240 114.327 114.554 0.021 0.000 2.883 124 T HA 0.690 5.040 4.350 -0.000 0.000 0.296 124 T C -0.075 174.646 174.700 0.035 0.000 1.117 124 T CA -0.349 61.765 62.100 0.023 0.000 1.006 124 T CB 1.915 70.796 68.868 0.021 0.000 1.191 124 T HN 1.006 nan 8.240 nan 0.000 0.508 125 G N 2.284 111.108 108.800 0.040 0.000 2.815 125 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.234 125 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.234 125 G C -0.240 174.686 174.900 0.044 0.000 0.971 125 G CA -0.399 44.732 45.100 0.051 0.000 1.124 125 G HN 1.143 nan 8.290 nan 0.000 0.435 126 N N -2.342 116.379 118.700 0.034 0.000 2.608 126 N HA 0.016 4.756 4.740 -0.000 0.000 0.273 126 N C 0.628 176.114 175.510 -0.039 0.000 1.133 126 N CA 1.614 54.675 53.050 0.019 0.000 0.726 126 N CB -1.027 37.490 38.487 0.050 0.000 0.890 126 N HN 1.941 nan 8.380 nan 0.000 0.548 127 A N 1.002 123.803 122.820 -0.031 0.000 2.351 127 A HA 0.641 4.961 4.320 -0.000 0.000 0.257 127 A C -0.248 177.308 177.584 -0.048 0.000 1.087 127 A CA -0.138 51.860 52.037 -0.064 0.000 0.798 127 A CB 0.638 19.619 19.000 -0.033 0.000 1.033 127 A HN 0.615 nan 8.150 nan 0.000 0.488 128 Y N -0.547 119.591 120.300 -0.270 0.000 2.424 128 Y HA 0.453 5.003 4.550 -0.000 0.000 0.323 128 Y C -1.217 174.561 175.900 -0.204 0.000 1.174 128 Y CA -0.447 57.516 58.100 -0.229 0.000 1.060 128 Y CB 1.056 39.353 38.460 -0.272 0.000 1.314 128 Y HN 1.230 nan 8.280 nan 0.000 0.439 129 L N 5.399 126.135 121.223 -0.812 0.000 2.471 129 L HA 0.646 4.986 4.340 -0.000 0.000 0.263 129 L C -0.505 175.918 176.870 -0.744 0.000 0.985 129 L CA -0.753 53.694 54.840 -0.654 0.000 0.868 129 L CB 1.295 43.064 42.059 -0.484 0.000 1.203 129 L HN 0.841 nan 8.230 nan 0.000 0.429 130 Q N 1.139 120.558 119.800 -0.635 0.000 2.471 130 Q HA 0.661 5.001 4.340 -0.000 0.000 0.223 130 Q C -0.398 175.480 176.000 -0.203 0.000 1.045 130 Q CA 0.269 55.877 55.803 -0.326 0.000 0.956 130 Q CB 1.004 29.763 28.738 0.035 0.000 1.249 130 Q HN 0.849 nan 8.270 nan 0.000 0.549 131 Q N -0.504 119.224 119.800 -0.119 0.000 2.782 131 Q HA 0.266 4.606 4.340 -0.000 0.000 0.308 131 Q C -0.228 175.745 176.000 -0.044 0.000 0.883 131 Q CA 0.392 56.141 55.803 -0.090 0.000 0.755 131 Q CB 0.948 29.622 28.738 -0.106 0.000 1.454 131 Q HN 0.588 nan 8.270 nan 0.000 0.452 132 V N 0.326 120.219 119.914 -0.035 0.000 3.217 132 V HA -0.125 3.995 4.120 -0.000 0.000 0.264 132 V C 0.930 177.015 176.094 -0.014 0.000 1.135 132 V CA 2.837 65.128 62.300 -0.016 0.000 1.142 132 V CB -0.396 31.420 31.823 -0.012 0.000 0.754 132 V HN 0.665 nan 8.190 nan 0.000 0.484 133 D N -3.046 117.340 120.400 -0.025 0.000 2.259 133 D HA 0.089 4.729 4.640 -0.000 0.000 0.301 133 D C 0.831 177.111 176.300 -0.033 0.000 1.149 133 D CA 0.752 54.739 54.000 -0.022 0.000 1.012 133 D CB -0.081 40.708 40.800 -0.019 0.000 1.797 133 D HN 0.325 nan 8.370 nan 0.000 0.513 134 S N -0.051 115.619 115.700 -0.050 0.000 2.614 134 S HA 0.476 4.946 4.470 -0.000 0.000 0.265 134 S C -0.105 174.435 174.600 -0.101 0.000 1.303 134 S CA -0.325 57.834 58.200 -0.069 0.000 1.000 134 S CB 0.636 63.791 63.200 -0.076 0.000 0.935 134 S HN 0.408 nan 8.310 nan 0.000 0.551 135 N N -0.420 118.205 118.700 -0.126 0.000 2.820 135 N HA 0.284 5.024 4.740 -0.000 0.000 0.209 135 N C -0.519 174.862 175.510 -0.216 0.000 1.406 135 N CA -0.033 52.910 53.050 -0.178 0.000 0.916 135 N CB -0.161 38.288 38.487 -0.064 0.000 1.532 135 N HN 0.610 nan 8.380 nan 0.000 0.559 136 I N -0.273 120.130 120.570 -0.278 0.000 3.004 136 I HA 0.786 4.956 4.170 -0.000 0.000 0.287 136 I C 0.752 176.709 176.117 -0.265 0.000 1.144 136 I CA 0.137 61.305 61.300 -0.220 0.000 1.353 136 I CB 0.371 38.259 38.000 -0.186 0.000 1.417 136 I HN 0.471 nan 8.210 nan 0.000 0.602 137 K N 3.592 123.930 120.400 -0.102 0.000 2.530 137 K HA 0.675 4.995 4.320 -0.000 0.000 0.338 137 K C -0.310 176.302 176.600 0.020 0.000 1.340 137 K CA 0.134 56.425 56.287 0.008 0.000 1.096 137 K CB 0.554 33.187 32.500 0.222 0.000 1.398 137 K HN 2.685 nan 8.250 nan 0.000 0.503 138 G N -0.330 108.473 108.800 0.006 0.000 3.310 138 G HA2 0.555 4.515 3.960 -0.000 0.000 0.174 138 G HA3 0.555 4.515 3.960 -0.000 0.000 0.174 138 G C -0.638 174.280 174.900 0.030 0.000 1.097 138 G CA 0.374 45.487 45.100 0.021 0.000 0.795 138 G HN 0.361 nan 8.290 nan 0.000 0.670 139 D N 0.092 120.523 120.400 0.052 0.000 2.500 139 D HA 0.396 5.036 4.640 -0.000 0.000 0.217 139 D C 0.759 177.097 176.300 0.062 0.000 1.159 139 D CA 0.801 54.834 54.000 0.054 0.000 0.828 139 D CB 1.089 41.925 40.800 0.059 0.000 1.039 139 D HN 0.551 nan 8.370 nan 0.000 0.512 140 K N 0.070 120.526 120.400 0.093 0.000 2.956 140 K HA 0.604 4.924 4.320 -0.000 0.000 0.239 140 K C -0.276 176.407 176.600 0.138 0.000 1.253 140 K CA -0.027 56.312 56.287 0.088 0.000 0.963 140 K CB -1.111 31.420 32.500 0.052 0.000 1.297 140 K HN 0.136 nan 8.250 nan 0.000 0.566 141 I N 1.942 122.541 120.570 0.049 0.000 2.406 141 I HA 0.655 4.825 4.170 -0.000 0.000 0.293 141 I C 0.854 176.976 176.117 0.007 0.000 1.101 141 I CA 0.243 61.552 61.300 0.015 0.000 1.334 141 I CB -0.187 37.757 38.000 -0.094 0.000 1.421 141 I HN 0.849 nan 8.210 nan 0.000 0.513 142 T N 3.334 117.932 114.554 0.073 0.000 2.749 142 T HA 0.631 4.981 4.350 -0.000 0.000 0.287 142 T C -0.796 173.796 174.700 -0.181 0.000 0.970 142 T CA -0.419 61.686 62.100 0.008 0.000 0.980 142 T CB 0.713 69.720 68.868 0.232 0.000 0.924 142 T HN 0.837 nan 8.240 nan 0.000 0.456 143 Y N 3.780 123.691 120.300 -0.648 0.000 2.562 143 Y HA 0.712 5.262 4.550 -0.000 0.000 0.343 143 Y C -1.233 174.079 175.900 -0.980 0.000 1.025 143 Y CA -1.697 56.028 58.100 -0.626 0.000 1.082 143 Y CB 1.798 39.996 38.460 -0.437 0.000 1.264 143 Y HN 0.772 nan 8.280 nan 0.000 0.478 144 L N 6.965 127.396 121.223 -1.321 0.000 2.611 144 L HA 0.420 4.760 4.340 -0.000 0.000 0.263 144 L C -0.636 175.683 176.870 -0.919 0.000 0.969 144 L CA -0.238 54.074 54.840 -0.879 0.000 0.894 144 L CB 1.100 42.939 42.059 -0.366 0.000 1.229 144 L HN 0.871 nan 8.230 nan 0.000 0.416 145 V N 4.477 123.986 119.914 -0.675 0.000 2.970 145 V HA -0.110 4.010 4.120 -0.000 0.000 0.260 145 V C 2.295 178.299 176.094 -0.151 0.000 1.100 145 V CA 2.399 64.488 62.300 -0.352 0.000 1.122 145 V CB -0.717 31.151 31.823 0.075 0.000 0.721 145 V HN 0.796 nan 8.190 nan 0.000 0.483 146 K N 0.396 120.716 120.400 -0.134 0.000 1.984 146 K HA 0.001 4.321 4.320 -0.000 0.000 0.209 146 K C 2.063 178.625 176.600 -0.064 0.000 1.046 146 K CA 2.073 58.322 56.287 -0.062 0.000 0.934 146 K CB -1.123 31.355 32.500 -0.038 0.000 0.717 146 K HN 0.951 nan 8.250 nan 0.000 0.438 147 E N -1.224 118.921 120.200 -0.091 0.000 2.479 147 E HA 0.327 4.677 4.350 -0.000 0.000 0.193 147 E C 1.546 178.092 176.600 -0.089 0.000 1.049 147 E CA 1.762 58.119 56.400 -0.072 0.000 0.870 147 E CB -0.780 28.886 29.700 -0.055 0.000 0.944 147 E HN 1.449 nan 8.360 nan 0.000 0.492 148 Q N -2.817 116.897 119.800 -0.144 0.000 2.305 148 Q HA -0.189 4.151 4.340 -0.000 0.000 0.203 148 Q C 1.156 177.081 176.000 -0.125 0.000 0.663 148 Q CA 2.696 58.428 55.803 -0.119 0.000 1.389 148 Q CB -3.026 25.702 28.738 -0.016 0.000 1.566 148 Q HN 1.927 nan 8.270 nan 0.000 0.755 149 K N -0.138 120.157 120.400 -0.175 0.000 2.319 149 K HA 0.766 5.086 4.320 -0.000 0.000 0.265 149 K C 0.486 177.009 176.600 -0.129 0.000 1.000 149 K CA 0.852 57.069 56.287 -0.116 0.000 0.943 149 K CB 0.347 32.797 32.500 -0.083 0.000 0.950 149 K HN 1.027 nan 8.250 nan 0.000 0.485 150 M N 0.808 120.387 119.600 -0.035 0.000 2.531 150 M HA 0.425 4.905 4.480 -0.000 0.000 0.286 150 M C -0.745 175.555 176.300 0.001 0.000 1.232 150 M CA -0.734 54.572 55.300 0.010 0.000 0.877 150 M CB 2.626 35.256 32.600 0.050 0.000 1.726 150 M HN 0.715 nan 8.290 nan 0.000 0.463 151 Q N 0.522 120.338 119.800 0.027 0.000 2.553 151 Q HA 0.921 5.261 4.340 -0.000 0.000 0.293 151 Q C -1.676 174.368 176.000 0.072 0.000 1.038 151 Q CA -1.012 54.820 55.803 0.049 0.000 0.777 151 Q CB 3.456 32.300 28.738 0.178 0.000 1.487 151 Q HN 0.870 nan 8.270 nan 0.000 0.426 152 A N 0.915 123.724 122.820 -0.018 0.000 2.589 152 A HA 0.822 5.142 4.320 -0.000 0.000 0.296 152 A C -1.936 175.556 177.584 -0.153 0.000 1.062 152 A CA -0.438 51.623 52.037 0.041 0.000 0.686 152 A CB 1.091 20.070 19.000 -0.035 0.000 1.282 152 A HN 0.529 nan 8.150 nan 0.000 0.404 153 F N 0.735 120.677 119.950 -0.014 0.000 2.603 153 F HA 0.698 5.225 4.527 0.000 0.000 0.317 153 F C 0.733 176.529 175.800 -0.006 0.000 1.066 153 F CA -0.303 57.693 58.000 -0.007 0.000 0.941 153 F CB 2.773 41.772 39.000 -0.001 0.000 1.291 153 F HN 0.673 nan 8.300 nan 0.000 0.472 154 S N -0.064 115.730 115.700 0.156 0.000 2.536 154 S HA 0.633 5.103 4.470 -0.000 0.000 0.298 154 S C -1.320 173.333 174.600 0.088 0.000 1.083 154 S CA -0.980 57.272 58.200 0.087 0.000 0.995 154 S CB 2.011 65.231 63.200 0.034 0.000 1.058 154 S HN 0.438 nan 8.310 nan 0.000 0.488 155 D N 1.168 121.606 120.400 0.063 0.000 2.411 155 D HA 0.517 5.157 4.640 -0.000 0.000 0.251 155 D C 0.293 176.616 176.300 0.039 0.000 1.201 155 D CA -0.188 53.843 54.000 0.051 0.000 0.996 155 D CB 0.325 41.150 40.800 0.042 0.000 1.101 155 D HN 0.856 nan 8.370 nan 0.000 0.504 156 K N -0.045 120.375 120.400 0.033 0.000 2.363 156 K HA 0.510 4.830 4.320 -0.000 0.000 0.289 156 K C 0.899 177.512 176.600 0.022 0.000 1.063 156 K CA -0.044 56.258 56.287 0.026 0.000 0.967 156 K CB -0.615 31.899 32.500 0.023 0.000 0.987 156 K HN 0.894 nan 8.250 nan 0.000 0.473 157 G N -0.549 108.262 108.800 0.019 0.000 2.248 157 G HA2 0.360 4.320 3.960 -0.000 0.000 0.252 157 G HA3 0.360 4.320 3.960 -0.000 0.000 0.252 157 G C 0.079 174.989 174.900 0.017 0.000 1.085 157 G CA 0.876 45.985 45.100 0.016 0.000 0.845 157 G HN 1.827 nan 8.290 nan 0.000 0.494 158 K N -2.333 118.078 120.400 0.019 0.000 2.572 158 K HA 1.074 5.394 4.320 -0.000 0.000 0.263 158 K C -0.404 176.206 176.600 0.018 0.000 0.932 158 K CA 0.884 57.183 56.287 0.020 0.000 0.838 158 K CB 0.802 33.317 32.500 0.025 0.000 1.366 158 K HN 1.933 nan 8.250 nan 0.000 0.425 159 R N -0.237 120.271 120.500 0.014 0.000 2.930 159 R HA 0.940 5.280 4.340 -0.000 0.000 0.257 159 R C -0.806 175.498 176.300 0.007 0.000 1.107 159 R CA -0.023 56.081 56.100 0.007 0.000 0.999 159 R CB 1.215 31.516 30.300 0.001 0.000 1.209 159 R HN 1.084 nan 8.270 nan 0.000 0.486 160 V N 1.866 121.777 119.914 -0.004 0.000 2.326 160 V HA 0.358 4.478 4.120 -0.000 0.000 0.281 160 V C -0.097 175.991 176.094 -0.010 0.000 1.015 160 V CA -0.758 61.537 62.300 -0.008 0.000 0.823 160 V CB 1.360 33.168 31.823 -0.026 0.000 1.009 160 V HN 0.926 nan 8.190 nan 0.000 0.436 161 T N 4.275 118.832 114.554 0.004 0.000 2.799 161 T HA 0.332 4.682 4.350 -0.000 0.000 0.296 161 T C 0.308 175.006 174.700 -0.002 0.000 0.947 161 T CA 0.183 62.288 62.100 0.008 0.000 1.141 161 T CB 0.210 69.094 68.868 0.027 0.000 0.891 161 T HN 0.747 nan 8.240 nan 0.000 0.533 162 T N 2.863 117.409 114.554 -0.014 0.000 2.879 162 T HA 0.599 4.949 4.350 -0.000 0.000 0.290 162 T C -0.221 174.466 174.700 -0.021 0.000 0.993 162 T CA -0.856 61.226 62.100 -0.031 0.000 0.975 162 T CB 1.321 70.161 68.868 -0.046 0.000 0.981 162 T HN 0.573 nan 8.240 nan 0.000 0.439 163 V N 1.725 121.626 119.914 -0.022 0.000 2.735 163 V HA 0.822 4.942 4.120 -0.000 0.000 0.310 163 V C -0.856 175.225 176.094 -0.021 0.000 1.061 163 V CA -1.145 61.148 62.300 -0.012 0.000 0.913 163 V CB 1.848 33.676 31.823 0.008 0.000 1.005 163 V HN 0.893 nan 8.190 nan 0.000 0.428 164 L N 4.529 125.742 121.223 -0.017 0.000 2.322 164 L HA 0.927 5.267 4.340 -0.000 0.000 0.281 164 L C -0.047 176.817 176.870 -0.010 0.000 1.014 164 L CA -0.475 54.354 54.840 -0.019 0.000 0.815 164 L CB 1.396 43.443 42.059 -0.020 0.000 1.247 164 L HN 0.978 nan 8.230 nan 0.000 0.421 165 V N 5.184 125.093 119.914 -0.010 0.000 2.532 165 V HA 0.591 4.711 4.120 -0.000 0.000 0.295 165 V C -2.138 173.954 176.094 -0.004 0.000 1.041 165 V CA -1.084 61.214 62.300 -0.003 0.000 0.926 165 V CB 1.051 32.875 31.823 0.001 0.000 0.992 165 V HN 0.781 nan 8.190 nan 0.000 0.457 166 P HA 0.107 nan 4.420 nan 0.000 0.220 166 P C 0.938 178.239 177.300 0.001 0.000 1.115 166 P CA 0.927 64.027 63.100 -0.001 0.000 0.942 166 P CB 0.133 31.833 31.700 -0.001 0.000 0.888 167 S N 0.000 115.702 115.700 0.003 0.000 2.498 167 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 167 S CA 0.000 58.203 58.200 0.005 0.000 1.107 167 S CB 0.000 63.205 63.200 0.007 0.000 0.593 167 S HN 0.000 nan 8.310 nan 0.000 0.517