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 2pez_1_B DATA FIRST_RESID 52 DATA SEQUENCE GCTVWLTGLS GAGKTTVSMA LEEYLVCHGI PCYTLDGDNI RQGLNKNLGF DATA SEQUENCE SPEDREENVR RIAEVAKLFA DAGLVCITSF ISPYTQDRNN ARQIHEGASL DATA SEQUENCE PFFEVFVDAP LHVCEQRDVK GLYXXXXXXX XXXXXXXXXE YEKPEAPELV DATA SEQUENCE LKTDSCDVND CVQQVVELLQ ERDIV 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 52 G HA2 0.000 nan 3.960 nan 0.000 0.244 52 G HA3 0.000 4.026 3.960 0.110 0.000 0.244 52 G C 0.000 175.024 174.900 0.207 0.000 0.946 52 G CA 0.000 45.203 45.100 0.172 0.000 0.502 53 C N -1.069 118.378 119.300 0.246 0.000 3.259 53 C HA 0.818 5.344 4.460 0.110 0.000 0.344 53 C C -0.726 174.438 174.990 0.290 0.000 1.401 53 C CA -0.242 58.945 59.018 0.282 0.000 1.219 53 C CB 1.236 29.213 27.740 0.395 0.000 1.521 53 C HN 0.611 nan 8.230 nan 0.000 0.455 54 T N 1.488 116.186 114.554 0.241 0.000 2.792 54 T HA 0.600 5.016 4.350 0.110 0.000 0.280 54 T C -0.602 174.145 174.700 0.079 0.000 0.990 54 T CA -0.260 61.943 62.100 0.172 0.000 0.960 54 T CB 1.405 70.370 68.868 0.161 0.000 0.939 54 T HN 0.775 nan 8.240 nan 0.000 0.439 55 V N 4.569 124.544 119.914 0.102 0.000 2.304 55 V HA 0.270 4.456 4.120 0.110 0.000 0.269 55 V C -0.460 175.641 176.094 0.011 0.000 1.036 55 V CA -0.961 61.376 62.300 0.060 0.000 0.840 55 V CB 0.628 32.464 31.823 0.022 0.000 1.036 55 V HN 0.816 nan 8.190 nan 0.000 0.466 56 W N 7.573 128.706 121.300 -0.277 0.000 2.316 56 W HA 0.469 5.189 4.660 0.100 0.000 0.339 56 W C -0.873 175.615 176.519 -0.052 0.000 1.002 56 W CA -0.817 56.412 57.345 -0.192 0.000 1.465 56 W CB 0.912 30.122 29.460 -0.415 0.000 1.300 56 W HN 0.433 nan 8.180 nan 0.000 0.378 57 L N 4.971 126.116 121.223 -0.130 0.000 2.417 57 L HA 0.399 4.805 4.340 0.110 0.000 0.268 57 L C 0.711 177.604 176.870 0.039 0.000 1.158 57 L CA 0.307 55.133 54.840 -0.022 0.000 0.819 57 L CB 1.162 43.170 42.059 -0.085 0.000 1.112 57 L HN 0.237 nan 8.230 nan 0.000 0.458 58 T N 0.896 115.574 114.554 0.206 0.000 2.982 58 T HA 0.747 5.163 4.350 0.110 0.000 0.321 58 T C -0.709 174.215 174.700 0.374 0.000 1.229 58 T CA 0.046 62.334 62.100 0.313 0.000 1.044 58 T CB 1.722 70.847 68.868 0.429 0.000 1.184 58 T HN 1.028 nan 8.240 nan 0.000 0.477 59 G N 2.564 111.525 108.800 0.268 0.000 2.328 59 G HA2 0.391 4.417 3.960 0.110 0.000 0.299 59 G HA3 0.391 4.417 3.960 0.110 0.000 0.299 59 G C -1.448 173.284 174.900 -0.280 0.000 1.435 59 G CA -0.940 44.161 45.100 0.003 0.000 0.865 59 G HN 0.893 nan 8.290 nan 0.000 0.601 60 L N 0.653 121.610 121.223 -0.444 0.000 2.492 60 L HA 0.333 4.739 4.340 0.110 0.000 0.280 60 L C 1.621 178.437 176.870 -0.089 0.000 1.240 60 L CA -0.079 54.584 54.840 -0.294 0.000 0.831 60 L CB 0.745 42.693 42.059 -0.186 0.000 1.100 60 L HN 0.615 nan 8.230 nan 0.000 0.505 61 S N 0.810 116.500 115.700 -0.017 0.000 2.544 61 S HA 0.252 4.788 4.470 0.110 0.000 0.290 61 S C 0.995 175.667 174.600 0.122 0.000 1.276 61 S CA 0.472 58.680 58.200 0.014 0.000 1.075 61 S CB -0.201 62.947 63.200 -0.086 0.000 0.849 61 S HN 0.975 nan 8.310 nan 0.000 0.494 62 G N 3.357 112.188 108.800 0.051 0.000 2.176 62 G HA2 -0.249 3.777 3.960 0.110 0.000 0.253 62 G HA3 -0.249 3.777 3.960 0.110 0.000 0.253 62 G C 0.924 175.813 174.900 -0.018 0.000 0.979 62 G CA 0.361 45.490 45.100 0.048 0.000 0.641 62 G HN 1.372 nan 8.290 nan 0.000 0.530 63 A N -0.321 122.475 122.820 -0.041 0.000 2.015 63 A HA 0.502 4.888 4.320 0.110 0.000 0.219 63 A C 2.492 180.026 177.584 -0.084 0.000 1.163 63 A CA 2.454 54.443 52.037 -0.079 0.000 0.646 63 A CB -0.298 18.643 19.000 -0.098 0.000 0.806 63 A HN 2.453 nan 8.150 nan 0.000 0.448 64 G N -1.503 107.253 108.800 -0.074 0.000 2.174 64 G HA2 -0.121 3.905 3.960 0.110 0.000 0.140 64 G HA3 -0.121 3.905 3.960 0.110 0.000 0.140 64 G C 0.709 175.557 174.900 -0.085 0.000 1.031 64 G CA 0.391 45.444 45.100 -0.078 0.000 0.728 64 G HN 0.393 nan 8.290 nan 0.000 0.496 65 K N 0.074 120.421 120.400 -0.089 0.000 2.026 65 K HA -0.053 4.333 4.320 0.110 0.000 0.208 65 K C 2.521 179.040 176.600 -0.134 0.000 1.048 65 K CA 1.897 58.119 56.287 -0.109 0.000 0.929 65 K CB -0.315 32.114 32.500 -0.119 0.000 0.713 65 K HN 0.266 nan 8.250 nan 0.000 0.439 66 T N 0.903 115.375 114.554 -0.137 0.000 2.720 66 T HA -0.135 4.281 4.350 0.110 0.000 0.268 66 T C 1.986 176.616 174.700 -0.116 0.000 1.037 66 T CA 1.908 63.922 62.100 -0.144 0.000 1.144 66 T CB -0.422 68.368 68.868 -0.130 0.000 0.864 66 T HN 0.296 nan 8.240 nan 0.000 0.444 67 T N 1.726 116.223 114.554 -0.095 0.000 2.777 67 T HA -0.047 4.369 4.350 0.110 0.000 0.266 67 T C 2.205 176.857 174.700 -0.079 0.000 1.040 67 T CA 0.838 62.891 62.100 -0.079 0.000 1.141 67 T CB -0.515 68.312 68.868 -0.069 0.000 0.868 67 T HN 0.143 nan 8.240 nan 0.000 0.444 68 V N 2.333 122.195 119.914 -0.087 0.000 2.307 68 V HA -0.175 4.011 4.120 0.110 0.000 0.245 68 V C 2.882 178.921 176.094 -0.091 0.000 1.045 68 V CA 2.012 64.260 62.300 -0.086 0.000 1.024 68 V CB -0.929 30.841 31.823 -0.089 0.000 0.651 68 V HN 0.666 nan 8.190 nan 0.000 0.449 69 S N -0.194 115.440 115.700 -0.110 0.000 2.368 69 S HA -0.254 4.282 4.470 0.110 0.000 0.225 69 S C 1.986 176.524 174.600 -0.105 0.000 1.030 69 S CA 1.889 60.016 58.200 -0.122 0.000 0.999 69 S CB -0.530 62.570 63.200 -0.168 0.000 0.844 69 S HN 0.509 nan 8.310 nan 0.000 0.459 70 M N 1.576 121.117 119.600 -0.098 0.000 2.099 70 M HA 0.031 4.577 4.480 0.110 0.000 0.262 70 M C 2.782 179.056 176.300 -0.044 0.000 1.067 70 M CA 1.614 56.868 55.300 -0.077 0.000 1.124 70 M CB -0.699 31.856 32.600 -0.075 0.000 1.353 70 M HN 0.557 nan 8.290 nan 0.000 0.410 71 A N 0.050 122.847 122.820 -0.039 0.000 1.968 71 A HA -0.107 4.279 4.320 0.110 0.000 0.217 71 A C 2.056 179.649 177.584 0.015 0.000 1.169 71 A CA 1.053 53.084 52.037 -0.009 0.000 0.638 71 A CB -0.657 18.331 19.000 -0.020 0.000 0.812 71 A HN 0.424 nan 8.150 nan 0.000 0.446 72 L N 0.211 121.420 121.223 -0.023 0.000 2.056 72 L HA -0.122 4.284 4.340 0.110 0.000 0.207 72 L C 2.237 179.132 176.870 0.041 0.000 1.078 72 L CA 2.681 57.509 54.840 -0.019 0.000 0.749 72 L CB -0.643 41.373 42.059 -0.073 0.000 0.901 72 L HN 0.594 nan 8.230 nan 0.000 0.433 73 E N -0.530 119.674 120.200 0.008 0.000 2.077 73 E HA -0.271 4.144 4.350 0.110 0.000 0.193 73 E C 1.983 178.618 176.600 0.059 0.000 0.989 73 E CA 1.576 57.988 56.400 0.020 0.000 0.800 73 E CB -0.114 29.567 29.700 -0.033 0.000 0.746 73 E HN 0.650 nan 8.360 nan 0.000 0.452 74 E N -0.443 119.790 120.200 0.054 0.000 2.058 74 E HA -0.246 4.170 4.350 0.110 0.000 0.194 74 E C 1.886 178.555 176.600 0.114 0.000 0.997 74 E CA 1.541 57.980 56.400 0.064 0.000 0.801 74 E CB -0.325 29.403 29.700 0.046 0.000 0.746 74 E HN 0.413 nan 8.360 nan 0.000 0.450 75 Y N 1.201 121.523 120.300 0.036 0.000 2.128 75 Y HA -0.239 4.373 4.550 0.103 0.000 0.284 75 Y C 1.954 177.938 175.900 0.140 0.000 1.154 75 Y CA 1.443 59.595 58.100 0.087 0.000 1.149 75 Y CB -0.047 38.407 38.460 -0.010 0.000 0.976 75 Y HN -0.038 nan 8.280 nan 0.000 0.505 76 L N -1.116 120.285 121.223 0.296 0.000 2.056 76 L HA -0.188 4.218 4.340 0.110 0.000 0.207 76 L C 2.580 179.522 176.870 0.120 0.000 1.078 76 L CA 1.174 56.141 54.840 0.212 0.000 0.749 76 L CB -0.837 41.320 42.059 0.164 0.000 0.901 76 L HN 0.234 nan 8.230 nan 0.000 0.433 77 V N 0.374 120.341 119.914 0.088 0.000 2.343 77 V HA -0.310 3.876 4.120 0.110 0.000 0.247 77 V C 2.689 178.791 176.094 0.012 0.000 1.051 77 V CA 2.207 64.538 62.300 0.052 0.000 1.036 77 V CB -0.045 31.805 31.823 0.044 0.000 0.654 77 V HN 0.802 nan 8.190 nan 0.000 0.451 78 C N -0.246 119.044 119.300 -0.016 0.000 2.456 78 C HA -0.002 4.524 4.460 0.110 0.000 0.279 78 C C 2.123 176.965 174.990 -0.247 0.000 1.427 78 C CA 0.985 59.933 59.018 -0.118 0.000 1.778 78 C CB -2.057 25.598 27.740 -0.142 0.000 1.842 78 C HN 0.735 nan 8.230 nan 0.000 0.531 79 H N 0.402 119.356 119.070 -0.195 0.000 2.517 79 H HA 0.366 4.985 4.556 0.106 0.000 0.282 79 H C 1.869 177.158 175.328 -0.066 0.000 1.023 79 H CA 0.731 56.677 56.048 -0.170 0.000 1.169 79 H CB -0.149 29.460 29.762 -0.255 0.000 1.454 79 H HN 0.616 nan 8.280 nan 0.000 0.556 80 G N 0.887 109.707 108.800 0.033 0.000 2.160 80 G HA2 -0.290 3.736 3.960 0.110 0.000 0.251 80 G HA3 -0.290 3.736 3.960 0.110 0.000 0.251 80 G C -0.011 174.928 174.900 0.065 0.000 1.008 80 G CA 0.160 45.282 45.100 0.037 0.000 0.724 80 G HN 0.355 nan 8.290 nan 0.000 0.514 81 I N 1.545 122.168 120.570 0.088 0.000 2.312 81 I HA 0.332 4.568 4.170 0.110 0.000 0.290 81 I C -1.969 174.207 176.117 0.100 0.000 1.008 81 I CA -2.501 58.857 61.300 0.097 0.000 1.226 81 I CB 1.658 39.725 38.000 0.112 0.000 1.371 81 I HN -0.160 nan 8.210 nan 0.000 0.468 82 P HA 0.088 nan 4.420 nan 0.000 0.268 82 P C -0.939 176.447 177.300 0.143 0.000 1.204 82 P CA -0.244 62.927 63.100 0.119 0.000 0.768 82 P CB 0.403 32.173 31.700 0.117 0.000 0.842 83 C N 2.477 121.872 119.300 0.159 0.000 3.307 83 C HA 0.805 5.331 4.460 0.110 0.000 0.333 83 C C -1.874 173.240 174.990 0.207 0.000 1.291 83 C CA -0.901 58.213 59.018 0.160 0.000 1.273 83 C CB 0.698 28.501 27.740 0.106 0.000 1.580 83 C HN 0.589 nan 8.230 nan 0.000 0.481 84 Y N 0.035 120.304 120.300 -0.052 0.000 2.552 84 Y HA 0.654 5.266 4.550 0.104 0.000 0.337 84 Y C -0.440 175.323 175.900 -0.229 0.000 1.094 84 Y CA 0.004 58.004 58.100 -0.167 0.000 1.028 84 Y CB 2.250 40.515 38.460 -0.325 0.000 1.321 84 Y HN 0.963 nan 8.280 nan 0.000 0.456 85 T N 6.211 120.316 114.554 -0.747 0.000 2.794 85 T HA 0.572 4.987 4.350 0.110 0.000 0.280 85 T C -0.734 173.596 174.700 -0.618 0.000 0.987 85 T CA -0.584 61.193 62.100 -0.539 0.000 0.993 85 T CB 0.530 69.148 68.868 -0.417 0.000 0.939 85 T HN 0.436 nan 8.240 nan 0.000 0.449 86 L N 4.564 125.599 121.223 -0.314 0.000 2.289 86 L HA 0.650 5.056 4.340 0.110 0.000 0.285 86 L C -0.114 176.608 176.870 -0.247 0.000 1.049 86 L CA -0.758 54.006 54.840 -0.127 0.000 0.804 86 L CB 0.927 43.058 42.059 0.120 0.000 1.195 86 L HN 0.748 nan 8.230 nan 0.000 0.428 87 D N 1.255 121.484 120.400 -0.285 0.000 2.759 87 D HA 0.242 4.948 4.640 0.110 0.000 0.321 87 D C 0.782 176.893 176.300 -0.315 0.000 1.267 87 D CA -0.274 53.303 54.000 -0.705 0.000 0.933 87 D CB 0.866 41.353 40.800 -0.521 0.000 1.431 87 D HN 0.338 nan 8.370 nan 0.000 0.504 88 G N -0.587 108.015 108.800 -0.330 0.000 2.442 88 G HA2 -0.250 3.776 3.960 0.110 0.000 0.219 88 G HA3 -0.250 3.776 3.960 0.110 0.000 0.219 88 G C 0.862 175.768 174.900 0.010 0.000 1.141 88 G CA 0.970 46.072 45.100 0.004 0.000 0.763 88 G HN 0.522 nan 8.290 nan 0.000 0.554 89 D N 0.896 121.261 120.400 -0.058 0.000 2.178 89 D HA -0.103 4.603 4.640 0.110 0.000 0.201 89 D C 2.102 178.404 176.300 0.004 0.000 0.980 89 D CA 1.346 55.327 54.000 -0.032 0.000 0.842 89 D CB -0.096 40.667 40.800 -0.062 0.000 0.948 89 D HN 0.558 nan 8.370 nan 0.000 0.472 90 N N -0.462 118.246 118.700 0.014 0.000 2.205 90 N HA -0.011 4.795 4.740 0.110 0.000 0.201 90 N C 1.120 176.701 175.510 0.117 0.000 1.128 90 N CA 0.086 53.176 53.050 0.067 0.000 0.867 90 N CB 0.334 38.867 38.487 0.076 0.000 0.996 90 N HN 0.100 nan 8.380 nan 0.000 0.503 91 I N 0.150 120.805 120.570 0.142 0.000 3.565 91 I HA 0.173 4.409 4.170 0.110 0.000 0.287 91 I C 2.269 178.462 176.117 0.126 0.000 1.193 91 I CA 0.199 61.599 61.300 0.167 0.000 1.402 91 I CB -0.481 37.678 38.000 0.265 0.000 1.284 91 I HN 0.153 nan 8.210 nan 0.000 0.454 92 R N 1.798 122.374 120.500 0.126 0.000 2.120 92 R HA -0.178 4.228 4.340 0.110 0.000 0.234 92 R C 1.814 178.154 176.300 0.067 0.000 1.123 92 R CA 1.691 57.848 56.100 0.095 0.000 0.975 92 R CB 0.086 30.441 30.300 0.093 0.000 0.866 92 R HN 0.538 nan 8.270 nan 0.000 0.446 93 Q N -1.601 118.236 119.800 0.061 0.000 2.198 93 Q HA 0.205 4.611 4.340 0.110 0.000 0.209 93 Q C 0.674 176.704 176.000 0.051 0.000 0.848 93 Q CA 0.094 55.926 55.803 0.048 0.000 0.974 93 Q CB 1.316 30.077 28.738 0.039 0.000 1.115 93 Q HN 0.270 nan 8.270 nan 0.000 0.494 94 G N 1.174 110.012 108.800 0.063 0.000 2.694 94 G HA2 0.077 4.103 3.960 0.110 0.000 0.212 94 G HA3 0.077 4.103 3.960 0.110 0.000 0.212 94 G C 0.682 175.621 174.900 0.064 0.000 2.030 94 G CA -0.041 45.099 45.100 0.066 0.000 0.731 94 G HN 0.147 nan 8.290 nan 0.000 0.795 95 L N 0.995 122.264 121.223 0.077 0.000 2.043 95 L HA 0.041 4.447 4.340 0.110 0.000 0.212 95 L C 1.191 178.095 176.870 0.057 0.000 1.075 95 L CA 1.801 56.684 54.840 0.071 0.000 0.752 95 L CB -0.459 41.654 42.059 0.090 0.000 0.891 95 L HN 0.212 nan 8.230 nan 0.000 0.432 96 N N -0.486 118.249 118.700 0.058 0.000 2.279 96 N HA 0.028 4.834 4.740 0.110 0.000 0.226 96 N C 1.188 176.724 175.510 0.043 0.000 1.126 96 N CA 0.398 53.475 53.050 0.045 0.000 0.846 96 N CB 0.042 38.551 38.487 0.037 0.000 1.050 96 N HN 0.574 nan 8.380 nan 0.000 0.502 97 K N 0.346 120.772 120.400 0.043 0.000 2.280 97 K HA -0.076 4.310 4.320 0.110 0.000 0.202 97 K C 0.676 177.294 176.600 0.031 0.000 1.047 97 K CA 1.208 57.517 56.287 0.037 0.000 0.942 97 K CB -0.098 32.424 32.500 0.036 0.000 0.739 97 K HN 0.010 nan 8.250 nan 0.000 0.457 98 N N 1.252 119.970 118.700 0.029 0.000 2.295 98 N HA 0.092 4.898 4.740 0.110 0.000 0.221 98 N C -0.666 174.857 175.510 0.022 0.000 1.129 98 N CA -0.143 52.921 53.050 0.024 0.000 0.836 98 N CB 0.097 38.597 38.487 0.021 0.000 1.040 98 N HN 0.204 nan 8.380 nan 0.000 0.494 99 L N -0.286 120.952 121.223 0.025 0.000 2.346 99 L HA 0.704 5.109 4.340 0.110 0.000 0.276 99 L C 0.854 177.740 176.870 0.026 0.000 1.006 99 L CA -1.081 53.774 54.840 0.024 0.000 0.817 99 L CB 2.022 44.096 42.059 0.025 0.000 1.272 99 L HN 0.138 nan 8.230 nan 0.000 0.421 100 G N 0.156 108.971 108.800 0.024 0.000 2.782 100 G HA2 0.453 4.479 3.960 0.110 0.000 0.201 100 G HA3 0.453 4.479 3.960 0.110 0.000 0.201 100 G C 0.487 175.405 174.900 0.030 0.000 1.374 100 G CA 0.310 45.425 45.100 0.025 0.000 1.039 100 G HN 0.447 nan 8.290 nan 0.000 0.576 101 F N 0.511 120.478 119.950 0.029 0.000 2.743 101 F HA 0.414 5.007 4.527 0.110 0.000 0.297 101 F C 1.972 177.794 175.800 0.036 0.000 1.131 101 F CA 0.526 58.547 58.000 0.036 0.000 1.426 101 F CB -1.068 37.951 39.000 0.032 0.000 1.116 101 F HN 0.601 nan 8.300 nan 0.000 0.583 102 S N 0.673 116.389 115.700 0.026 0.000 2.573 102 S HA 0.176 4.712 4.470 0.110 0.000 0.277 102 S C -1.343 173.269 174.600 0.020 0.000 1.346 102 S CA -0.390 57.822 58.200 0.019 0.000 1.034 102 S CB 0.861 64.067 63.200 0.011 0.000 0.879 102 S HN 0.134 nan 8.310 nan 0.000 0.528 103 P HA -0.171 nan 4.420 nan 0.000 0.216 103 P C 1.479 178.772 177.300 -0.011 0.000 1.153 103 P CA 1.628 64.721 63.100 -0.013 0.000 0.858 103 P CB 0.022 31.690 31.700 -0.053 0.000 0.789 104 E N -0.441 119.753 120.200 -0.011 0.000 2.058 104 E HA -0.234 4.182 4.350 0.110 0.000 0.194 104 E C 1.351 177.954 176.600 0.005 0.000 0.997 104 E CA 1.549 57.944 56.400 -0.009 0.000 0.801 104 E CB -0.401 29.293 29.700 -0.008 0.000 0.746 104 E HN 0.122 nan 8.360 nan 0.000 0.450 105 D N -0.358 120.049 120.400 0.013 0.000 2.183 105 D HA -0.084 4.622 4.640 0.110 0.000 0.203 105 D C 1.936 178.253 176.300 0.030 0.000 0.969 105 D CA 0.534 54.545 54.000 0.020 0.000 0.842 105 D CB 0.009 40.822 40.800 0.021 0.000 0.957 105 D HN 0.073 nan 8.370 nan 0.000 0.484 106 R N 0.723 121.248 120.500 0.042 0.000 2.115 106 R HA -0.005 4.401 4.340 0.110 0.000 0.230 106 R C 1.989 178.329 176.300 0.066 0.000 1.111 106 R CA 0.576 56.716 56.100 0.067 0.000 0.976 106 R CB -0.381 29.986 30.300 0.111 0.000 0.870 106 R HN 0.434 nan 8.270 nan 0.000 0.445 107 E N 0.410 120.637 120.200 0.045 0.000 2.106 107 E HA -0.207 4.209 4.350 0.110 0.000 0.192 107 E C 1.794 178.412 176.600 0.030 0.000 0.984 107 E CA 1.063 57.485 56.400 0.036 0.000 0.806 107 E CB 0.038 29.739 29.700 0.002 0.000 0.750 107 E HN 0.216 nan 8.360 nan 0.000 0.458 108 E N 1.335 121.548 120.200 0.021 0.000 2.152 108 E HA -0.189 4.226 4.350 0.110 0.000 0.192 108 E C 1.665 178.278 176.600 0.021 0.000 0.983 108 E CA 1.305 57.716 56.400 0.018 0.000 0.818 108 E CB -0.191 29.517 29.700 0.014 0.000 0.758 108 E HN 0.122 nan 8.360 nan 0.000 0.467 109 N N -0.489 118.222 118.700 0.018 0.000 2.043 109 N HA -0.172 4.634 4.740 0.110 0.000 0.193 109 N C 1.589 177.087 175.510 -0.021 0.000 1.037 109 N CA 2.308 55.355 53.050 -0.006 0.000 0.851 109 N CB -0.243 38.238 38.487 -0.010 0.000 1.027 109 N HN 0.109 nan 8.380 nan 0.000 0.422 110 V N 0.674 120.601 119.914 0.021 0.000 2.358 110 V HA -0.144 4.042 4.120 0.110 0.000 0.246 110 V C 2.559 178.730 176.094 0.128 0.000 1.047 110 V CA 1.785 64.140 62.300 0.091 0.000 1.035 110 V CB -0.742 31.181 31.823 0.167 0.000 0.658 110 V HN 0.387 nan 8.190 nan 0.000 0.452 111 R N 0.173 120.716 120.500 0.071 0.000 2.091 111 R HA -0.169 4.237 4.340 0.110 0.000 0.238 111 R C 2.571 178.915 176.300 0.073 0.000 1.136 111 R CA 1.685 57.818 56.100 0.055 0.000 0.959 111 R CB -0.145 30.168 30.300 0.021 0.000 0.856 111 R HN 0.456 nan 8.270 nan 0.000 0.437 112 R N -0.014 120.523 120.500 0.062 0.000 2.075 112 R HA -0.065 4.341 4.340 0.110 0.000 0.232 112 R C 2.405 178.770 176.300 0.109 0.000 1.126 112 R CA 1.500 57.642 56.100 0.069 0.000 0.963 112 R CB -0.362 29.967 30.300 0.049 0.000 0.858 112 R HN 0.270 nan 8.270 nan 0.000 0.435 113 I N 0.904 121.530 120.570 0.094 0.000 2.163 113 I HA -0.307 3.929 4.170 0.110 0.000 0.243 113 I C 2.647 178.962 176.117 0.329 0.000 1.085 113 I CA 1.475 62.853 61.300 0.129 0.000 1.347 113 I CB -0.416 37.518 38.000 -0.109 0.000 1.044 113 I HN 0.196 nan 8.210 nan 0.000 0.408 114 A N 0.119 123.188 122.820 0.415 0.000 1.933 114 A HA -0.196 4.190 4.320 0.110 0.000 0.218 114 A C 2.245 180.008 177.584 0.299 0.000 1.175 114 A CA 1.517 53.847 52.037 0.488 0.000 0.628 114 A CB -0.421 18.723 19.000 0.239 0.000 0.814 114 A HN 0.365 nan 8.150 nan 0.000 0.444 115 E N -0.177 120.122 120.200 0.166 0.000 2.106 115 E HA -0.089 4.327 4.350 0.110 0.000 0.192 115 E C 2.191 178.872 176.600 0.135 0.000 0.984 115 E CA 1.191 57.642 56.400 0.085 0.000 0.806 115 E CB -0.422 29.309 29.700 0.051 0.000 0.750 115 E HN 0.420 nan 8.360 nan 0.000 0.458 116 V N 1.641 121.679 119.914 0.208 0.000 2.307 116 V HA -0.222 3.964 4.120 0.110 0.000 0.245 116 V C 2.488 178.839 176.094 0.429 0.000 1.045 116 V CA 1.698 64.170 62.300 0.287 0.000 1.024 116 V CB -0.853 31.152 31.823 0.304 0.000 0.651 116 V HN 0.226 nan 8.190 nan 0.000 0.449 117 A N -0.012 123.073 122.820 0.442 0.000 1.940 117 A HA -0.310 4.076 4.320 0.110 0.000 0.219 117 A C 2.342 180.228 177.584 0.503 0.000 1.176 117 A CA 2.364 54.718 52.037 0.528 0.000 0.631 117 A CB -0.544 18.833 19.000 0.629 0.000 0.814 117 A HN 0.556 nan 8.150 nan 0.000 0.446 118 K N -0.283 120.269 120.400 0.252 0.000 2.057 118 K HA -0.099 4.287 4.320 0.110 0.000 0.207 118 K C 1.853 178.494 176.600 0.067 0.000 1.049 118 K CA 1.459 57.705 56.287 -0.069 0.000 0.931 118 K CB -0.320 31.950 32.500 -0.384 0.000 0.714 118 K HN 0.493 nan 8.250 nan 0.000 0.440 119 L N -0.059 121.220 121.223 0.094 0.000 2.046 119 L HA -0.146 4.259 4.340 0.110 0.000 0.208 119 L C 2.297 179.170 176.870 0.005 0.000 1.077 119 L CA 1.165 56.012 54.840 0.012 0.000 0.747 119 L CB -0.445 41.584 42.059 -0.050 0.000 0.896 119 L HN 0.127 nan 8.230 nan 0.000 0.432 120 F N 0.071 120.087 119.950 0.109 0.000 2.134 120 F HA -0.241 4.328 4.527 0.070 0.000 0.299 120 F C 2.621 178.500 175.800 0.132 0.000 1.097 120 F CA 1.363 59.435 58.000 0.121 0.000 1.264 120 F CB -0.646 38.457 39.000 0.171 0.000 1.001 120 F HN 0.016 nan 8.300 nan 0.000 0.479 121 A N -0.309 122.721 122.820 0.351 0.000 1.902 121 A HA -0.284 4.102 4.320 0.110 0.000 0.217 121 A C 1.858 179.545 177.584 0.171 0.000 1.181 121 A CA 2.179 54.380 52.037 0.274 0.000 0.623 121 A CB -1.094 18.107 19.000 0.335 0.000 0.818 121 A HN 0.395 nan 8.150 nan 0.000 0.443 122 D N -0.308 120.160 120.400 0.115 0.000 2.178 122 D HA 0.002 4.707 4.640 0.110 0.000 0.201 122 D C 1.821 178.145 176.300 0.040 0.000 0.980 122 D CA 1.346 55.381 54.000 0.057 0.000 0.842 122 D CB -0.165 40.645 40.800 0.017 0.000 0.948 122 D HN 0.348 nan 8.370 nan 0.000 0.472 123 A N -0.945 121.892 122.820 0.028 0.000 2.168 123 A HA 0.373 4.759 4.320 0.110 0.000 0.215 123 A C 1.895 179.509 177.584 0.050 0.000 1.152 123 A CA 1.236 53.274 52.037 0.002 0.000 0.716 123 A CB -0.418 18.534 19.000 -0.079 0.000 0.794 123 A HN 0.506 nan 8.150 nan 0.000 0.465 124 G N -2.347 106.510 108.800 0.095 0.000 2.163 124 G HA2 -0.133 3.893 3.960 0.110 0.000 0.213 124 G HA3 -0.133 3.893 3.960 0.110 0.000 0.213 124 G C -0.130 174.856 174.900 0.142 0.000 0.991 124 G CA 0.061 45.225 45.100 0.107 0.000 0.653 124 G HN 0.332 nan 8.290 nan 0.000 0.518 125 L N 0.789 122.129 121.223 0.196 0.000 2.399 125 L HA 0.618 5.024 4.340 0.110 0.000 0.266 125 L C 1.001 178.009 176.870 0.230 0.000 1.114 125 L CA -0.791 54.191 54.840 0.238 0.000 0.804 125 L CB 1.688 43.965 42.059 0.364 0.000 1.146 125 L HN -0.046 nan 8.230 nan 0.000 0.451 126 V N 1.684 121.712 119.914 0.189 0.000 2.405 126 V HA 0.036 4.222 4.120 0.110 0.000 0.264 126 V C 0.053 176.240 176.094 0.156 0.000 1.048 126 V CA -0.329 62.071 62.300 0.167 0.000 0.966 126 V CB 0.761 32.654 31.823 0.117 0.000 1.015 126 V HN 0.818 nan 8.190 nan 0.000 0.477 127 C N 8.106 127.513 119.300 0.179 0.000 2.273 127 C HA 0.613 5.139 4.460 0.110 0.000 0.328 127 C C 0.045 175.075 174.990 0.066 0.000 1.275 127 C CA -0.740 58.348 59.018 0.116 0.000 1.704 127 C CB -1.067 26.805 27.740 0.220 0.000 2.326 127 C HN 0.785 nan 8.230 nan 0.000 0.517 128 I N 6.270 126.821 120.570 -0.031 0.000 2.354 128 I HA 0.346 4.582 4.170 0.110 0.000 0.292 128 I C 0.639 176.680 176.117 -0.127 0.000 0.989 128 I CA 0.110 61.367 61.300 -0.071 0.000 1.188 128 I CB 1.877 39.813 38.000 -0.107 0.000 1.342 128 I HN 0.713 nan 8.210 nan 0.000 0.457 129 T N 1.365 115.826 114.554 -0.154 0.000 2.794 129 T HA 0.387 4.803 4.350 0.110 0.000 0.280 129 T C -0.150 174.351 174.700 -0.331 0.000 0.987 129 T CA -0.711 61.255 62.100 -0.223 0.000 0.993 129 T CB 1.641 70.286 68.868 -0.371 0.000 0.939 129 T HN 0.465 nan 8.240 nan 0.000 0.449 130 S N 3.143 118.547 115.700 -0.495 0.000 2.150 130 S HA 0.609 5.145 4.470 0.110 0.000 0.171 130 S C -1.435 172.684 174.600 -0.802 0.000 1.620 130 S CA -0.811 57.074 58.200 -0.526 0.000 1.190 130 S CB -0.868 62.056 63.200 -0.460 0.000 1.102 130 S HN 0.596 nan 8.310 nan 0.000 0.464 131 F N 1.496 121.294 119.950 -0.252 0.000 2.599 131 F HA 0.539 5.129 4.527 0.105 0.000 0.311 131 F C 1.172 176.924 175.800 -0.080 0.000 1.076 131 F CA -1.107 56.797 58.000 -0.161 0.000 0.937 131 F CB 1.054 39.948 39.000 -0.178 0.000 1.282 131 F HN 0.193 nan 8.300 nan 0.000 0.460 132 I N 0.322 120.993 120.570 0.169 0.000 2.208 132 I HA -0.262 3.974 4.170 0.110 0.000 0.245 132 I C 1.276 177.557 176.117 0.272 0.000 1.097 132 I CA 1.569 62.967 61.300 0.163 0.000 1.363 132 I CB -0.309 37.762 38.000 0.119 0.000 1.051 132 I HN 0.728 nan 8.210 nan 0.000 0.413 133 S N 0.119 115.967 115.700 0.248 0.000 3.572 133 S HA -0.084 4.452 4.470 0.110 0.000 0.394 133 S C -0.993 173.710 174.600 0.172 0.000 0.923 133 S CA 0.302 58.673 58.200 0.285 0.000 1.291 133 S CB -0.398 63.084 63.200 0.468 0.000 0.914 133 S HN 0.283 nan 8.310 nan 0.000 0.545 134 P HA 0.019 nan 4.420 nan 0.000 0.222 134 P C 0.100 177.072 177.300 -0.547 0.000 1.153 134 P CA 0.894 63.798 63.100 -0.327 0.000 0.798 134 P CB -0.025 31.388 31.700 -0.478 0.000 0.796 135 Y N -0.201 120.070 120.300 -0.049 0.000 2.320 135 Y HA 0.223 4.838 4.550 0.109 0.000 0.334 135 Y C 2.153 178.003 175.900 -0.084 0.000 1.055 135 Y CA -0.260 57.791 58.100 -0.080 0.000 1.143 135 Y CB 0.210 38.650 38.460 -0.033 0.000 1.193 135 Y HN -0.277 nan 8.280 nan 0.000 0.477 136 T N 0.679 115.258 114.554 0.041 0.000 2.684 136 T HA -0.278 4.138 4.350 0.110 0.000 0.267 136 T C 1.880 176.573 174.700 -0.012 0.000 1.036 136 T CA 1.946 64.032 62.100 -0.024 0.000 1.148 136 T CB -0.104 68.735 68.868 -0.050 0.000 0.863 136 T HN 0.763 nan 8.240 nan 0.000 0.436 137 Q N 0.510 120.314 119.800 0.007 0.000 2.135 137 Q HA -0.209 4.197 4.340 0.110 0.000 0.204 137 Q C 1.652 177.635 176.000 -0.030 0.000 0.981 137 Q CA 1.712 57.500 55.803 -0.025 0.000 0.856 137 Q CB -0.116 28.600 28.738 -0.036 0.000 0.902 137 Q HN 0.482 nan 8.270 nan 0.000 0.425 138 D N -0.171 120.246 120.400 0.029 0.000 2.149 138 D HA -0.101 4.605 4.640 0.110 0.000 0.201 138 D C 2.009 178.275 176.300 -0.057 0.000 0.972 138 D CA 0.821 54.837 54.000 0.027 0.000 0.835 138 D CB -0.099 40.784 40.800 0.139 0.000 0.966 138 D HN 0.300 nan 8.370 nan 0.000 0.476 139 R N 0.738 121.210 120.500 -0.046 0.000 2.081 139 R HA -0.055 4.351 4.340 0.110 0.000 0.235 139 R C 2.031 178.148 176.300 -0.306 0.000 1.131 139 R CA 0.999 56.981 56.100 -0.198 0.000 0.960 139 R CB -0.395 29.876 30.300 -0.048 0.000 0.856 139 R HN 0.302 nan 8.270 nan 0.000 0.436 140 N N 0.449 119.031 118.700 -0.198 0.000 2.149 140 N HA -0.145 4.661 4.740 0.110 0.000 0.188 140 N C 1.480 176.830 175.510 -0.268 0.000 1.019 140 N CA 0.937 53.858 53.050 -0.214 0.000 0.857 140 N CB -0.102 38.306 38.487 -0.132 0.000 0.997 140 N HN 0.207 nan 8.380 nan 0.000 0.426 141 N N 1.041 119.609 118.700 -0.221 0.000 2.142 141 N HA -0.062 4.744 4.740 0.110 0.000 0.186 141 N C 1.682 177.018 175.510 -0.289 0.000 1.023 141 N CA 0.978 53.907 53.050 -0.202 0.000 0.852 141 N CB -0.452 37.960 38.487 -0.125 0.000 0.998 141 N HN 0.216 nan 8.380 nan 0.000 0.424 142 A N 1.316 123.886 122.820 -0.417 0.000 1.902 142 A HA -0.160 4.226 4.320 0.110 0.000 0.217 142 A C 2.257 179.348 177.584 -0.821 0.000 1.181 142 A CA 1.468 53.165 52.037 -0.567 0.000 0.623 142 A CB -0.541 17.789 19.000 -1.116 0.000 0.818 142 A HN 0.280 nan 8.150 nan 0.000 0.443 143 R N -0.942 118.846 120.500 -1.186 0.000 2.083 143 R HA -0.184 4.222 4.340 0.110 0.000 0.237 143 R C 2.199 178.084 176.300 -0.691 0.000 1.137 143 R CA 1.765 56.943 56.100 -1.538 0.000 0.951 143 R CB -0.264 29.475 30.300 -0.934 0.000 0.851 143 R HN 0.473 nan 8.270 nan 0.000 0.434 144 Q N 0.510 120.057 119.800 -0.420 0.000 2.119 144 Q HA -0.118 4.288 4.340 0.110 0.000 0.201 144 Q C 2.224 178.115 176.000 -0.182 0.000 0.972 144 Q CA 1.232 56.889 55.803 -0.243 0.000 0.847 144 Q CB -0.220 28.408 28.738 -0.183 0.000 0.903 144 Q HN 0.477 nan 8.270 nan 0.000 0.433 145 I N 0.228 120.689 120.570 -0.181 0.000 2.194 145 I HA -0.334 3.902 4.170 0.110 0.000 0.246 145 I C 1.926 177.946 176.117 -0.163 0.000 1.093 145 I CA 1.498 62.711 61.300 -0.144 0.000 1.355 145 I CB -0.196 37.732 38.000 -0.121 0.000 1.046 145 I HN 0.260 nan 8.210 nan 0.000 0.413 146 H N -0.074 118.876 119.070 -0.200 0.000 2.343 146 H HA -0.050 4.566 4.556 0.099 0.000 0.303 146 H C 2.134 177.403 175.328 -0.098 0.000 1.068 146 H CA 1.083 57.071 56.048 -0.101 0.000 1.359 146 H CB -0.049 29.686 29.762 -0.045 0.000 1.402 146 H HN 0.284 nan 8.280 nan 0.000 0.515 147 E N -0.069 120.111 120.200 -0.034 0.000 2.153 147 E HA -0.112 4.304 4.350 0.110 0.000 0.194 147 E C 2.368 178.941 176.600 -0.045 0.000 0.988 147 E CA 0.781 57.152 56.400 -0.050 0.000 0.811 147 E CB -0.173 29.468 29.700 -0.099 0.000 0.746 147 E HN 0.563 nan 8.360 nan 0.000 0.466 148 G N 0.870 109.633 108.800 -0.061 0.000 2.470 148 G HA2 -0.168 3.858 3.960 0.110 0.000 0.220 148 G HA3 -0.168 3.858 3.960 0.110 0.000 0.220 148 G C 1.398 176.274 174.900 -0.039 0.000 1.121 148 G CA 0.699 45.767 45.100 -0.052 0.000 0.766 148 G HN 0.307 nan 8.290 nan 0.000 0.553 149 A N -0.667 122.132 122.820 -0.036 0.000 2.348 149 A HA 0.543 4.929 4.320 0.110 0.000 0.224 149 A C 1.452 179.036 177.584 -0.001 0.000 1.227 149 A CA 0.973 52.995 52.037 -0.024 0.000 0.885 149 A CB 0.025 19.000 19.000 -0.042 0.000 0.933 149 A HN 0.521 nan 8.150 nan 0.000 0.506 150 S N -1.288 114.415 115.700 0.004 0.000 3.641 150 S HA -0.137 4.399 4.470 0.110 0.000 0.346 150 S C -0.097 174.527 174.600 0.042 0.000 1.074 150 S CA 0.728 58.938 58.200 0.017 0.000 1.026 150 S CB -1.847 61.361 63.200 0.013 0.000 0.908 150 S HN 0.536 nan 8.310 nan 0.000 0.479 151 L N 1.277 122.543 121.223 0.072 0.000 2.282 151 L HA 0.420 4.826 4.340 0.110 0.000 0.288 151 L C -2.094 174.855 176.870 0.131 0.000 1.033 151 L CA -2.364 52.554 54.840 0.129 0.000 0.807 151 L CB 0.987 43.156 42.059 0.183 0.000 1.209 151 L HN -0.089 nan 8.230 nan 0.000 0.423 152 P HA -0.015 nan 4.420 nan 0.000 0.264 152 P C -1.146 176.040 177.300 -0.189 0.000 1.193 152 P CA 0.341 63.364 63.100 -0.129 0.000 0.763 152 P CB 0.202 31.862 31.700 -0.067 0.000 0.810 153 F N 4.564 124.152 119.950 -0.603 0.000 2.539 153 F HA 0.575 5.164 4.527 0.104 0.000 0.318 153 F C -1.542 173.873 175.800 -0.641 0.000 1.135 153 F CA -0.934 56.759 58.000 -0.512 0.000 0.915 153 F CB 0.997 39.767 39.000 -0.384 0.000 1.176 153 F HN 0.085 nan 8.300 nan 0.000 0.440 154 F N 4.543 124.193 119.950 -0.501 0.000 2.434 154 F HA 0.295 4.878 4.527 0.094 0.000 0.355 154 F C -0.033 175.522 175.800 -0.408 0.000 1.115 154 F CA -0.820 57.011 58.000 -0.282 0.000 1.010 154 F CB 1.477 40.393 39.000 -0.141 0.000 1.234 154 F HN 0.451 nan 8.300 nan 0.000 0.439 155 E N 3.328 123.477 120.200 -0.084 0.000 2.180 155 E HA 0.410 4.826 4.350 0.110 0.000 0.283 155 E C -1.284 175.410 176.600 0.156 0.000 1.061 155 E CA -0.232 56.205 56.400 0.060 0.000 0.861 155 E CB 0.887 30.694 29.700 0.178 0.000 1.056 155 E HN 0.429 nan 8.360 nan 0.000 0.407 156 V N 6.778 126.802 119.914 0.183 0.000 2.350 156 V HA 0.168 4.354 4.120 0.110 0.000 0.285 156 V C -0.497 175.757 176.094 0.266 0.000 1.014 156 V CA -0.800 61.604 62.300 0.173 0.000 0.831 156 V CB 0.768 32.641 31.823 0.083 0.000 1.000 156 V HN 0.595 nan 8.190 nan 0.000 0.433 157 F N 6.511 126.516 119.950 0.090 0.000 2.434 157 F HA 0.425 5.016 4.527 0.108 0.000 0.358 157 F C 0.176 176.008 175.800 0.052 0.000 1.136 157 F CA -0.911 57.152 58.000 0.105 0.000 1.157 157 F CB 1.025 40.094 39.000 0.114 0.000 1.167 157 F HN 0.253 nan 8.300 nan 0.000 0.539 158 V N 6.485 126.501 119.914 0.171 0.000 2.356 158 V HA 0.095 4.281 4.120 0.110 0.000 0.258 158 V C -0.263 175.654 176.094 -0.296 0.000 1.065 158 V CA -0.332 61.919 62.300 -0.082 0.000 0.935 158 V CB 0.556 32.367 31.823 -0.021 0.000 1.061 158 V HN 0.572 nan 8.190 nan 0.000 0.484 159 D N 4.743 124.802 120.400 -0.568 0.000 2.461 159 D HA 0.623 5.329 4.640 0.110 0.000 0.240 159 D C -0.217 175.847 176.300 -0.393 0.000 1.094 159 D CA -0.061 53.429 54.000 -0.850 0.000 0.868 159 D CB 1.454 41.458 40.800 -1.327 0.000 1.062 159 D HN 0.621 nan 8.370 nan 0.000 0.530 160 A N 4.014 126.683 122.820 -0.251 0.000 2.374 160 A HA 0.764 5.150 4.320 0.110 0.000 0.317 160 A C -2.599 174.923 177.584 -0.104 0.000 1.094 160 A CA -1.547 50.398 52.037 -0.155 0.000 0.765 160 A CB 1.127 20.050 19.000 -0.127 0.000 1.268 160 A HN 0.400 nan 8.150 nan 0.000 0.438 161 P HA 0.086 nan 4.420 nan 0.000 0.268 161 P C 1.067 178.348 177.300 -0.032 0.000 1.208 161 P CA -0.399 62.690 63.100 -0.019 0.000 0.777 161 P CB 0.506 32.212 31.700 0.011 0.000 0.875 162 L N 2.948 124.167 121.223 -0.006 0.000 2.081 162 L HA -0.241 4.165 4.340 0.110 0.000 0.212 162 L C 2.169 178.977 176.870 -0.102 0.000 1.080 162 L CA 2.176 56.991 54.840 -0.041 0.000 0.754 162 L CB -1.370 40.700 42.059 0.018 0.000 0.893 162 L HN 0.492 nan 8.230 nan 0.000 0.433 163 H N -1.481 117.514 119.070 -0.125 0.000 2.353 163 H HA -0.120 4.502 4.556 0.110 0.000 0.300 163 H C 2.095 177.325 175.328 -0.163 0.000 1.090 163 H CA 2.108 58.075 56.048 -0.135 0.000 1.327 163 H CB -0.295 29.417 29.762 -0.083 0.000 1.383 163 H HN 0.200 nan 8.280 nan 0.000 0.508 164 V N -0.609 119.195 119.914 -0.184 0.000 2.343 164 V HA -0.316 3.870 4.120 0.110 0.000 0.247 164 V C 2.831 178.773 176.094 -0.253 0.000 1.051 164 V CA 1.718 63.883 62.300 -0.226 0.000 1.036 164 V CB -0.720 31.028 31.823 -0.126 0.000 0.654 164 V HN 0.656 nan 8.190 nan 0.000 0.451 165 C N -0.184 118.967 119.300 -0.248 0.000 2.413 165 C HA -0.171 4.355 4.460 0.110 0.000 0.276 165 C C 2.643 177.309 174.990 -0.541 0.000 1.248 165 C CA 1.040 59.892 59.018 -0.276 0.000 1.742 165 C CB -1.068 26.564 27.740 -0.180 0.000 2.017 165 C HN 0.623 nan 8.230 nan 0.000 0.481 166 E N -0.040 119.686 120.200 -0.790 0.000 2.106 166 E HA -0.180 4.236 4.350 0.110 0.000 0.192 166 E C 2.406 178.756 176.600 -0.416 0.000 0.984 166 E CA 0.809 56.675 56.400 -0.891 0.000 0.806 166 E CB -0.136 29.184 29.700 -0.634 0.000 0.750 166 E HN 0.620 nan 8.360 nan 0.000 0.458 167 Q N 0.237 119.810 119.800 -0.379 0.000 2.172 167 Q HA -0.047 4.358 4.340 0.110 0.000 0.200 167 Q C 2.038 177.932 176.000 -0.176 0.000 0.964 167 Q CA 0.865 56.501 55.803 -0.278 0.000 0.855 167 Q CB -0.001 28.524 28.738 -0.354 0.000 0.918 167 Q HN 0.245 nan 8.270 nan 0.000 0.444 168 R N 0.793 121.192 120.500 -0.168 0.000 2.073 168 R HA -0.085 4.321 4.340 0.110 0.000 0.229 168 R C 0.473 176.744 176.300 -0.048 0.000 1.120 168 R CA 0.552 56.594 56.100 -0.097 0.000 0.967 168 R CB -0.193 30.056 30.300 -0.085 0.000 0.862 168 R HN 0.108 nan 8.270 nan 0.000 0.436 169 D N 0.701 121.088 120.400 -0.021 0.000 2.781 169 D HA -0.119 4.587 4.640 0.110 0.000 0.221 169 D C 1.086 177.422 176.300 0.060 0.000 1.224 169 D CA 0.590 54.651 54.000 0.100 0.000 0.625 169 D CB -0.353 40.500 40.800 0.089 0.000 0.987 169 D HN 0.174 nan 8.370 nan 0.000 0.402 170 V N -1.119 118.819 119.914 0.041 0.000 2.324 170 V HA -0.234 3.952 4.120 0.110 0.000 0.250 170 V C 1.211 177.307 176.094 0.004 0.000 1.060 170 V CA 1.853 64.157 62.300 0.007 0.000 1.042 170 V CB -0.727 31.092 31.823 -0.007 0.000 0.650 170 V HN 0.517 nan 8.190 nan 0.000 0.450 171 K N 1.099 121.506 120.400 0.012 0.000 2.206 171 K HA 0.630 5.016 4.320 0.110 0.000 0.264 171 K C 0.735 177.345 176.600 0.017 0.000 0.967 171 K CA -0.166 56.120 56.287 -0.002 0.000 0.844 171 K CB 1.660 34.146 32.500 -0.023 0.000 1.099 171 K HN 0.117 nan 8.250 nan 0.000 0.441 172 G N 2.664 111.471 108.800 0.012 0.000 3.158 172 G HA2 -0.109 3.917 3.960 0.110 0.000 0.204 172 G HA3 -0.109 3.917 3.960 0.110 0.000 0.204 172 G C 0.691 175.600 174.900 0.016 0.000 1.226 172 G CA -0.125 44.991 45.100 0.027 0.000 1.039 172 G HN 0.508 nan 8.290 nan 0.000 0.496 173 L N -0.579 120.629 121.223 -0.025 0.000 2.042 173 L HA 0.041 4.447 4.340 0.110 0.000 0.210 173 L C 1.532 178.307 176.870 -0.159 0.000 1.076 173 L CA 0.889 55.653 54.840 -0.126 0.000 0.749 173 L CB -0.765 41.153 42.059 -0.236 0.000 0.893 173 L HN 0.354 nan 8.230 nan 0.000 0.432 192 Y N 1.673 121.953 120.300 -0.033 0.000 2.465 192 Y HA 0.445 5.060 4.550 0.108 0.000 0.331 192 Y C 0.334 176.218 175.900 -0.028 0.000 1.102 192 Y CA 0.387 58.448 58.100 -0.065 0.000 1.358 192 Y CB 0.799 39.255 38.460 -0.007 0.000 1.213 192 Y HN 0.564 nan 8.280 nan 0.000 0.525 193 E N 6.507 126.300 120.200 -0.678 0.000 2.081 193 E HA 0.188 4.604 4.350 0.110 0.000 0.276 193 E C -0.724 175.462 176.600 -0.690 0.000 0.950 193 E CA -0.776 55.358 56.400 -0.443 0.000 0.776 193 E CB 0.859 30.425 29.700 -0.223 0.000 1.094 193 E HN 0.533 nan 8.360 nan 0.000 0.402 194 K N 3.533 123.705 120.400 -0.380 0.000 2.489 194 K HA 0.084 4.470 4.320 0.110 0.000 0.278 194 K C -2.270 174.061 176.600 -0.448 0.000 1.000 194 K CA -1.402 54.645 56.287 -0.401 0.000 1.012 194 K CB -0.104 32.311 32.500 -0.141 0.000 0.903 194 K HN 0.195 nan 8.250 nan 0.000 0.485 195 P HA -0.090 nan 4.420 nan 0.000 0.263 195 P C -0.026 177.161 177.300 -0.188 0.000 1.175 195 P CA 0.467 63.363 63.100 -0.340 0.000 0.761 195 P CB 0.539 32.034 31.700 -0.341 0.000 0.794 196 E N 2.462 122.603 120.200 -0.099 0.000 2.033 196 E HA 0.010 4.426 4.350 0.110 0.000 0.189 196 E C 0.471 177.068 176.600 -0.004 0.000 0.979 196 E CA 0.990 57.361 56.400 -0.047 0.000 0.802 196 E CB 0.067 29.743 29.700 -0.039 0.000 0.763 196 E HN 0.450 nan 8.360 nan 0.000 0.449 197 A N 1.898 124.725 122.820 0.012 0.000 3.409 197 A HA 0.258 4.644 4.320 0.110 0.000 0.282 197 A C -2.541 175.083 177.584 0.067 0.000 1.064 197 A CA -1.061 51.001 52.037 0.041 0.000 0.889 197 A CB 0.111 19.130 19.000 0.032 0.000 1.251 197 A HN -0.000 nan 8.150 nan 0.000 0.538 198 P HA 0.224 nan 4.420 nan 0.000 0.272 198 P C 0.257 177.636 177.300 0.133 0.000 1.230 198 P CA 0.119 63.296 63.100 0.128 0.000 0.788 198 P CB 1.092 32.901 31.700 0.181 0.000 0.949 199 E N -0.332 119.959 120.200 0.151 0.000 2.268 199 E HA 0.028 4.444 4.350 0.110 0.000 0.195 199 E C 0.268 176.946 176.600 0.130 0.000 0.995 199 E CA 0.930 57.429 56.400 0.165 0.000 0.836 199 E CB -0.186 29.676 29.700 0.270 0.000 0.763 199 E HN 0.218 nan 8.360 nan 0.000 0.491 200 L N -0.901 120.397 121.223 0.125 0.000 2.505 200 L HA 0.390 4.796 4.340 0.110 0.000 0.259 200 L C -1.696 175.244 176.870 0.117 0.000 0.952 200 L CA -0.894 53.996 54.840 0.084 0.000 0.840 200 L CB 2.220 44.297 42.059 0.031 0.000 1.358 200 L HN -0.307 nan 8.230 nan 0.000 0.409 201 V N 5.265 125.226 119.914 0.078 0.000 2.448 201 V HA 0.500 4.686 4.120 0.110 0.000 0.295 201 V C -0.349 175.719 176.094 -0.044 0.000 1.025 201 V CA -0.530 61.798 62.300 0.048 0.000 0.859 201 V CB 1.676 33.527 31.823 0.047 0.000 0.988 201 V HN 0.571 nan 8.190 nan 0.000 0.431 202 L N 5.660 126.826 121.223 -0.096 0.000 2.262 202 L HA 0.495 4.901 4.340 0.110 0.000 0.288 202 L C 0.186 176.953 176.870 -0.172 0.000 1.035 202 L CA -0.623 54.149 54.840 -0.114 0.000 0.820 202 L CB 1.122 43.122 42.059 -0.099 0.000 1.204 202 L HN 0.468 nan 8.230 nan 0.000 0.424 203 K N 2.555 122.869 120.400 -0.143 0.000 2.150 203 K HA 0.131 4.517 4.320 0.110 0.000 0.261 203 K C 1.200 177.725 176.600 -0.125 0.000 1.127 203 K CA -0.107 56.087 56.287 -0.154 0.000 0.989 203 K CB 0.791 33.223 32.500 -0.114 0.000 1.475 203 K HN 0.609 nan 8.250 nan 0.000 0.391 204 T N -2.201 112.270 114.554 -0.138 0.000 3.118 204 T HA -0.096 4.320 4.350 0.110 0.000 0.260 204 T C 0.976 175.620 174.700 -0.093 0.000 1.139 204 T CA 0.641 62.675 62.100 -0.110 0.000 1.085 204 T CB 0.014 68.815 68.868 -0.113 0.000 0.934 204 T HN 0.390 nan 8.240 nan 0.000 0.518 205 D N 2.009 122.352 120.400 -0.094 0.000 2.305 205 D HA -0.037 4.669 4.640 0.110 0.000 0.206 205 D C 1.927 178.190 176.300 -0.062 0.000 0.974 205 D CA 0.966 54.921 54.000 -0.075 0.000 0.871 205 D CB -0.367 40.391 40.800 -0.070 0.000 0.947 205 D HN 0.628 nan 8.370 nan 0.000 0.516 206 S N -0.705 114.957 115.700 -0.064 0.000 2.540 206 S HA 0.247 4.783 4.470 0.110 0.000 0.222 206 S C 0.889 175.460 174.600 -0.050 0.000 1.008 206 S CA -0.136 58.034 58.200 -0.051 0.000 0.939 206 S CB -0.512 62.660 63.200 -0.047 0.000 0.865 206 S HN 0.552 nan 8.310 nan 0.000 0.499 207 C N 1.173 120.438 119.300 -0.057 0.000 3.171 207 C HA 0.844 5.370 4.460 0.110 0.000 0.308 207 C C -0.699 174.257 174.990 -0.056 0.000 1.334 207 C CA -0.951 58.036 59.018 -0.052 0.000 1.473 207 C CB 1.130 28.838 27.740 -0.053 0.000 1.866 207 C HN 0.461 nan 8.230 nan 0.000 0.465 208 D N 0.838 121.209 120.400 -0.049 0.000 2.451 208 D HA 0.321 5.026 4.640 0.110 0.000 0.259 208 D C 1.154 177.422 176.300 -0.053 0.000 1.201 208 D CA -0.638 53.334 54.000 -0.048 0.000 1.028 208 D CB 0.419 41.197 40.800 -0.038 0.000 1.095 208 D HN 0.312 nan 8.370 nan 0.000 0.539 209 V N 0.551 120.435 119.914 -0.050 0.000 2.332 209 V HA -0.256 3.930 4.120 0.110 0.000 0.248 209 V C 1.959 178.020 176.094 -0.054 0.000 1.055 209 V CA 1.978 64.246 62.300 -0.054 0.000 1.038 209 V CB -0.860 30.935 31.823 -0.046 0.000 0.651 209 V HN 0.513 nan 8.190 nan 0.000 0.450 210 N N 0.233 118.909 118.700 -0.041 0.000 2.166 210 N HA -0.145 4.661 4.740 0.110 0.000 0.186 210 N C 1.525 176.999 175.510 -0.059 0.000 1.019 210 N CA 1.513 54.541 53.050 -0.037 0.000 0.856 210 N CB -0.407 38.072 38.487 -0.013 0.000 0.993 210 N HN 0.487 nan 8.380 nan 0.000 0.426 211 D N 0.251 120.617 120.400 -0.057 0.000 2.117 211 D HA -0.031 4.675 4.640 0.110 0.000 0.198 211 D C 2.020 178.269 176.300 -0.086 0.000 0.982 211 D CA 0.491 54.452 54.000 -0.066 0.000 0.828 211 D CB -0.496 40.272 40.800 -0.054 0.000 0.967 211 D HN 0.192 nan 8.370 nan 0.000 0.464 212 C N 0.288 119.537 119.300 -0.085 0.000 2.413 212 C HA -0.099 4.427 4.460 0.110 0.000 0.276 212 C C 2.926 177.841 174.990 -0.123 0.000 1.236 212 C CA 0.292 59.252 59.018 -0.097 0.000 1.735 212 C CB -0.836 26.850 27.740 -0.090 0.000 2.031 212 C HN 0.168 nan 8.230 nan 0.000 0.474 213 V N 0.536 120.371 119.914 -0.131 0.000 2.332 213 V HA -0.258 3.927 4.120 0.110 0.000 0.248 213 V C 2.657 178.590 176.094 -0.268 0.000 1.055 213 V CA 1.862 64.049 62.300 -0.188 0.000 1.038 213 V CB -0.703 31.023 31.823 -0.163 0.000 0.651 213 V HN 0.535 nan 8.190 nan 0.000 0.450 214 Q N -0.328 119.336 119.800 -0.227 0.000 2.124 214 Q HA -0.225 4.180 4.340 0.110 0.000 0.202 214 Q C 2.289 178.168 176.000 -0.202 0.000 0.977 214 Q CA 1.645 57.306 55.803 -0.238 0.000 0.850 214 Q CB -0.413 28.236 28.738 -0.148 0.000 0.901 214 Q HN 0.718 nan 8.270 nan 0.000 0.429 215 Q N -0.339 119.367 119.800 -0.157 0.000 2.084 215 Q HA -0.113 4.293 4.340 0.110 0.000 0.202 215 Q C 2.213 178.112 176.000 -0.167 0.000 0.978 215 Q CA 1.536 57.258 55.803 -0.134 0.000 0.844 215 Q CB -0.013 28.663 28.738 -0.103 0.000 0.898 215 Q HN 0.193 nan 8.270 nan 0.000 0.426 216 V N 0.108 119.904 119.914 -0.196 0.000 2.307 216 V HA -0.215 3.970 4.120 0.110 0.000 0.245 216 V C 2.258 178.181 176.094 -0.285 0.000 1.045 216 V CA 1.364 63.523 62.300 -0.235 0.000 1.024 216 V CB -0.523 31.171 31.823 -0.215 0.000 0.651 216 V HN 0.174 nan 8.190 nan 0.000 0.449 217 V N -0.021 119.699 119.914 -0.324 0.000 2.332 217 V HA -0.307 3.879 4.120 0.110 0.000 0.248 217 V C 2.450 178.401 176.094 -0.239 0.000 1.055 217 V CA 2.199 64.290 62.300 -0.348 0.000 1.038 217 V CB -0.691 30.782 31.823 -0.582 0.000 0.651 217 V HN 0.610 nan 8.190 nan 0.000 0.450 218 E N -0.341 119.737 120.200 -0.203 0.000 2.085 218 E HA -0.266 4.150 4.350 0.110 0.000 0.194 218 E C 2.138 178.657 176.600 -0.136 0.000 0.994 218 E CA 1.498 57.815 56.400 -0.138 0.000 0.801 218 E CB -0.250 29.385 29.700 -0.109 0.000 0.743 218 E HN 0.454 nan 8.360 nan 0.000 0.453 219 L N 0.852 121.964 121.223 -0.184 0.000 2.012 219 L HA -0.203 4.203 4.340 0.110 0.000 0.210 219 L C 2.079 178.776 176.870 -0.289 0.000 1.073 219 L CA 1.572 56.277 54.840 -0.226 0.000 0.748 219 L CB -0.207 41.663 42.059 -0.315 0.000 0.891 219 L HN 0.127 nan 8.230 nan 0.000 0.431 220 L N -1.177 119.837 121.223 -0.347 0.000 2.141 220 L HA -0.216 4.190 4.340 0.110 0.000 0.209 220 L C 2.609 179.423 176.870 -0.093 0.000 1.094 220 L CA 1.183 55.864 54.840 -0.267 0.000 0.763 220 L CB -0.604 41.318 42.059 -0.230 0.000 0.908 220 L HN 0.408 nan 8.230 nan 0.000 0.437 221 Q N -0.044 119.705 119.800 -0.085 0.000 2.079 221 Q HA -0.209 4.196 4.340 0.110 0.000 0.200 221 Q C 2.061 178.058 176.000 -0.005 0.000 0.974 221 Q CA 1.388 57.173 55.803 -0.031 0.000 0.840 221 Q CB -0.091 28.626 28.738 -0.035 0.000 0.898 221 Q HN 0.541 nan 8.270 nan 0.000 0.430 222 E N 0.448 120.640 120.200 -0.013 0.000 2.153 222 E HA -0.138 4.278 4.350 0.110 0.000 0.194 222 E C 1.397 178.029 176.600 0.053 0.000 0.988 222 E CA 0.649 57.059 56.400 0.017 0.000 0.811 222 E CB 0.078 29.785 29.700 0.013 0.000 0.746 222 E HN 0.221 nan 8.360 nan 0.000 0.466 223 R N 0.759 121.306 120.500 0.078 0.000 2.388 223 R HA 0.027 4.433 4.340 0.110 0.000 0.247 223 R C -0.473 175.900 176.300 0.122 0.000 0.931 223 R CA 0.071 56.257 56.100 0.144 0.000 1.082 223 R CB 0.327 30.812 30.300 0.309 0.000 1.135 223 R HN 0.047 nan 8.270 nan 0.000 0.525 224 D N 0.723 121.170 120.400 0.077 0.000 2.800 224 D HA -0.168 4.537 4.640 0.110 0.000 0.232 224 D C 0.743 177.091 176.300 0.081 0.000 1.137 224 D CA 0.668 54.709 54.000 0.068 0.000 0.718 224 D CB -0.675 40.164 40.800 0.065 0.000 1.084 224 D HN 0.268 nan 8.370 nan 0.000 0.432 225 I N -1.144 119.477 120.570 0.084 0.000 3.035 225 I HA 0.059 4.295 4.170 0.110 0.000 0.271 225 I C 1.345 177.501 176.117 0.066 0.000 1.190 225 I CA 0.722 62.077 61.300 0.092 0.000 1.472 225 I CB 0.045 38.114 38.000 0.115 0.000 1.116 225 I HN -0.109 nan 8.210 nan 0.000 0.443 226 V N 0.000 119.939 119.914 0.042 0.000 2.409 226 V HA 0.000 4.186 4.120 0.110 0.000 0.244 226 V CA 0.000 62.324 62.300 0.041 0.000 1.235 226 V CB 0.000 31.833 31.823 0.017 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556