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 3jy6_1_D DATA FIRST_RESID 68 DATA SEQUENCE KLIAVIVANI DDYFSTELFK GISSILESRG YIGVLFDANA DIEREKTLLR DATA SEQUENCE AIGSRGFDGL ILQSFSNPQT VQEILHQQMP VVSVDREMDA CPWPQVVTDN DATA SEQUENCE FEAAKAATTA FRQQGYQHVV VLTSELELSR TRQERYRGIL AAAQDVDVLE DATA SEQUENCE VSESSYXHSE VHQRLTQLIT QNDQKTVAFA LKERWLLEFF PNLIISGLID DATA SEQUENCE NQTVTATGFA DTDFIRRMEP KLTLITQNPF LMGASSAEIM LRQLAGEKVA DATA SEQUENCE PEKMVIPAKL QE 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 68 K HA 0.000 nan 4.320 nan 0.000 0.191 68 K C 0.000 176.741 176.600 0.234 0.000 0.988 68 K CA 0.000 56.332 56.287 0.075 0.000 0.838 68 K CB 0.000 32.376 32.500 -0.206 0.000 1.064 69 L N 2.012 123.356 121.223 0.202 0.000 2.309 69 L HA 0.554 4.894 4.340 -0.000 0.000 0.282 69 L C -0.203 176.907 176.870 0.401 0.000 1.036 69 L CA -1.357 53.649 54.840 0.276 0.000 0.806 69 L CB 1.186 43.365 42.059 0.199 0.000 1.220 69 L HN 0.109 nan 8.230 nan 0.000 0.429 70 I N 2.625 123.403 120.570 0.347 0.000 2.382 70 I HA 0.387 4.556 4.170 -0.000 0.000 0.286 70 I C 0.443 176.692 176.117 0.220 0.000 1.002 70 I CA -0.512 60.927 61.300 0.233 0.000 1.135 70 I CB 1.510 39.554 38.000 0.073 0.000 1.288 70 I HN 0.607 nan 8.210 nan 0.000 0.448 71 A N 6.778 129.635 122.820 0.061 0.000 2.401 71 A HA 0.577 4.896 4.320 -0.000 0.000 0.259 71 A C -0.204 177.393 177.584 0.022 0.000 1.103 71 A CA -0.231 51.748 52.037 -0.098 0.000 0.789 71 A CB 0.496 19.114 19.000 -0.636 0.000 1.035 71 A HN 0.478 nan 8.150 nan 0.000 0.491 72 V N 4.763 124.772 119.914 0.159 0.000 2.447 72 V HA 0.282 4.402 4.120 -0.000 0.000 0.292 72 V C -0.423 175.733 176.094 0.103 0.000 1.021 72 V CA -0.058 62.314 62.300 0.120 0.000 0.850 72 V CB 1.108 33.096 31.823 0.275 0.000 1.005 72 V HN 0.742 nan 8.190 nan 0.000 0.426 73 I N 6.072 126.651 120.570 0.016 0.000 2.312 73 I HA 0.462 4.632 4.170 -0.000 0.000 0.290 73 I C 0.088 176.176 176.117 -0.048 0.000 1.008 73 I CA -0.716 60.581 61.300 -0.005 0.000 1.226 73 I CB 1.664 39.612 38.000 -0.085 0.000 1.371 73 I HN 0.507 nan 8.210 nan 0.000 0.468 74 V N 3.183 123.070 119.914 -0.045 0.000 2.713 74 V HA 0.639 4.759 4.120 -0.000 0.000 0.307 74 V C 0.991 177.014 176.094 -0.117 0.000 1.052 74 V CA -0.344 61.916 62.300 -0.067 0.000 0.967 74 V CB 1.528 33.331 31.823 -0.033 0.000 1.019 74 V HN 0.812 nan 8.190 nan 0.000 0.459 75 A N 2.436 125.130 122.820 -0.212 0.000 1.902 75 A HA 0.000 4.320 4.320 -0.000 0.000 0.217 75 A C 1.106 178.692 177.584 0.002 0.000 1.181 75 A CA 2.174 54.008 52.037 -0.339 0.000 0.623 75 A CB -0.623 18.084 19.000 -0.488 0.000 0.818 75 A HN 1.119 nan 8.150 nan 0.000 0.443 76 N N -1.659 117.053 118.700 0.020 0.000 2.537 76 N HA 0.220 4.960 4.740 -0.000 0.000 0.281 76 N C 0.183 175.714 175.510 0.034 0.000 1.097 76 N CA -0.284 52.801 53.050 0.058 0.000 0.964 76 N CB 0.889 39.429 38.487 0.089 0.000 1.588 76 N HN 0.221 nan 8.380 nan 0.000 0.511 77 I N -1.091 119.488 120.570 0.016 0.000 3.001 77 I HA 0.054 4.223 4.170 -0.000 0.000 0.268 77 I C 0.702 176.834 176.117 0.025 0.000 1.267 77 I CA 0.644 61.945 61.300 0.001 0.000 1.472 77 I CB 0.084 38.066 38.000 -0.031 0.000 1.089 77 I HN 0.244 nan 8.210 nan 0.000 0.468 78 D N 1.888 122.309 120.400 0.035 0.000 2.178 78 D HA -0.089 4.551 4.640 -0.000 0.000 0.201 78 D C 0.393 176.731 176.300 0.063 0.000 0.980 78 D CA 1.071 55.096 54.000 0.042 0.000 0.842 78 D CB -0.170 40.649 40.800 0.030 0.000 0.948 78 D HN 0.490 nan 8.370 nan 0.000 0.472 79 D N -0.084 120.357 120.400 0.069 0.000 2.351 79 D HA -0.060 4.580 4.640 -0.000 0.000 0.251 79 D C 0.979 177.378 176.300 0.165 0.000 1.137 79 D CA -0.283 53.783 54.000 0.110 0.000 0.879 79 D CB 1.055 41.917 40.800 0.103 0.000 1.181 79 D HN 0.111 nan 8.370 nan 0.000 0.448 80 Y N 2.837 123.178 120.300 0.069 0.000 2.256 80 Y HA -0.276 4.274 4.550 -0.000 0.000 0.288 80 Y C 1.833 177.789 175.900 0.093 0.000 1.155 80 Y CA 1.333 59.470 58.100 0.061 0.000 1.203 80 Y CB -0.208 38.264 38.460 0.020 0.000 0.980 80 Y HN 0.459 nan 8.280 nan 0.000 0.530 81 F N 0.209 120.187 119.950 0.047 0.000 2.095 81 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 81 F C 2.485 178.237 175.800 -0.079 0.000 1.104 81 F CA 2.237 60.225 58.000 -0.020 0.000 1.232 81 F CB -0.650 38.372 39.000 0.037 0.000 0.987 81 F HN -0.026 nan 8.300 nan 0.000 0.475 82 S N -0.698 115.094 115.700 0.154 0.000 2.383 82 S HA -0.185 4.285 4.470 -0.000 0.000 0.227 82 S C 2.020 176.595 174.600 -0.042 0.000 1.026 82 S CA 1.668 59.902 58.200 0.056 0.000 0.981 82 S CB -0.782 62.465 63.200 0.079 0.000 0.818 82 S HN 0.675 nan 8.310 nan 0.000 0.472 83 T N 0.104 114.613 114.554 -0.075 0.000 2.942 83 T HA 0.088 4.438 4.350 -0.000 0.000 0.265 83 T C 1.546 176.178 174.700 -0.113 0.000 1.062 83 T CA 0.673 62.740 62.100 -0.054 0.000 1.139 83 T CB -0.165 68.677 68.868 -0.043 0.000 0.883 83 T HN 0.091 nan 8.240 nan 0.000 0.468 84 E N 0.999 120.991 120.200 -0.345 0.000 2.152 84 E HA 0.091 4.441 4.350 -0.000 0.000 0.192 84 E C 2.083 178.543 176.600 -0.232 0.000 0.983 84 E CA 0.395 56.593 56.400 -0.336 0.000 0.818 84 E CB -0.381 28.948 29.700 -0.619 0.000 0.758 84 E HN 0.529 nan 8.360 nan 0.000 0.467 85 L N -0.135 120.895 121.223 -0.321 0.000 2.017 85 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 85 L C 2.360 179.121 176.870 -0.183 0.000 1.073 85 L CA 1.221 55.875 54.840 -0.309 0.000 0.745 85 L CB -0.262 41.612 42.059 -0.308 0.000 0.894 85 L HN 0.036 nan 8.230 nan 0.000 0.432 86 F N 0.733 120.562 119.950 -0.201 0.000 2.171 86 F HA -0.222 4.305 4.527 -0.000 0.000 0.300 86 F C 2.409 178.125 175.800 -0.140 0.000 1.090 86 F CA 1.822 59.732 58.000 -0.149 0.000 1.293 86 F CB -0.160 38.777 39.000 -0.106 0.000 1.013 86 F HN -0.045 nan 8.300 nan 0.000 0.486 87 K N -0.124 120.194 120.400 -0.136 0.000 2.057 87 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 87 K C 2.391 178.803 176.600 -0.313 0.000 1.049 87 K CA 1.372 57.593 56.287 -0.112 0.000 0.931 87 K CB -0.938 31.668 32.500 0.176 0.000 0.714 87 K HN 0.396 nan 8.250 nan 0.000 0.440 88 G N 0.802 109.199 108.800 -0.672 0.000 2.418 88 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 88 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 88 G C 1.468 175.927 174.900 -0.734 0.000 1.158 88 G CA 0.902 45.169 45.100 -1.388 0.000 0.771 88 G HN 0.214 nan 8.290 nan 0.000 0.545 89 I N 0.808 121.051 120.570 -0.545 0.000 2.226 89 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 89 I C 2.989 178.842 176.117 -0.439 0.000 1.100 89 I CA 1.039 62.079 61.300 -0.433 0.000 1.374 89 I CB -0.171 37.608 38.000 -0.368 0.000 1.057 89 I HN 0.102 nan 8.210 nan 0.000 0.413 90 S N -0.041 115.300 115.700 -0.598 0.000 2.368 90 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 90 S C 2.180 176.640 174.600 -0.233 0.000 1.029 90 S CA 1.663 59.588 58.200 -0.458 0.000 0.988 90 S CB -0.257 62.623 63.200 -0.534 0.000 0.838 90 S HN 0.461 nan 8.310 nan 0.000 0.462 91 S N 1.212 116.788 115.700 -0.207 0.000 2.359 91 S HA -0.091 4.379 4.470 -0.000 0.000 0.224 91 S C 1.780 176.333 174.600 -0.079 0.000 1.035 91 S CA 1.034 59.190 58.200 -0.074 0.000 1.018 91 S CB -0.338 62.886 63.200 0.039 0.000 0.876 91 S HN 0.337 nan 8.310 nan 0.000 0.448 92 I N 1.353 121.836 120.570 -0.145 0.000 2.439 92 I HA -0.022 4.147 4.170 -0.000 0.000 0.251 92 I C 2.180 178.260 176.117 -0.061 0.000 1.139 92 I CA 0.935 62.175 61.300 -0.101 0.000 1.438 92 I CB -1.195 36.721 38.000 -0.139 0.000 1.085 92 I HN 0.365 nan 8.210 nan 0.000 0.427 93 L N 0.116 121.293 121.223 -0.076 0.000 2.156 93 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 93 L C 2.447 179.350 176.870 0.056 0.000 1.095 93 L CA 0.978 55.821 54.840 0.005 0.000 0.770 93 L CB -0.481 41.570 42.059 -0.013 0.000 0.914 93 L HN 0.270 nan 8.230 nan 0.000 0.439 94 E N 0.387 120.589 120.200 0.003 0.000 2.153 94 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 94 E C 2.122 178.733 176.600 0.019 0.000 0.988 94 E CA 1.372 57.778 56.400 0.011 0.000 0.811 94 E CB 0.121 29.817 29.700 -0.006 0.000 0.746 94 E HN 0.475 nan 8.360 nan 0.000 0.466 95 S N -0.516 115.195 115.700 0.019 0.000 2.561 95 S HA 0.047 4.517 4.470 -0.000 0.000 0.225 95 S C 1.399 176.020 174.600 0.036 0.000 0.977 95 S CA 0.051 58.263 58.200 0.021 0.000 0.926 95 S CB 0.246 63.455 63.200 0.014 0.000 0.769 95 S HN 0.098 nan 8.310 nan 0.000 0.533 96 R N 0.074 120.615 120.500 0.069 0.000 2.600 96 R HA 0.346 4.686 4.340 -0.000 0.000 0.392 96 R C 1.319 177.661 176.300 0.070 0.000 1.032 96 R CA 0.331 56.498 56.100 0.112 0.000 1.139 96 R CB -0.125 30.300 30.300 0.210 0.000 1.400 96 R HN 0.525 nan 8.270 nan 0.000 0.566 97 G N 0.760 109.563 108.800 0.005 0.000 2.168 97 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.263 97 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.263 97 G C -0.156 174.646 174.900 -0.163 0.000 0.977 97 G CA 0.435 45.477 45.100 -0.096 0.000 0.659 97 G HN 0.309 nan 8.290 nan 0.000 0.533 98 Y N -0.411 119.882 120.300 -0.012 0.000 2.376 98 Y HA 0.700 5.250 4.550 -0.000 0.000 0.325 98 Y C 1.031 176.928 175.900 -0.004 0.000 1.199 98 Y CA -0.814 57.284 58.100 -0.004 0.000 1.206 98 Y CB 1.090 39.546 38.460 -0.006 0.000 1.229 98 Y HN 0.095 nan 8.280 nan 0.000 0.480 99 I N 1.798 122.482 120.570 0.190 0.000 2.406 99 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 99 I C 0.371 176.581 176.117 0.154 0.000 0.999 99 I CA -0.722 60.653 61.300 0.126 0.000 1.124 99 I CB 1.623 39.683 38.000 0.100 0.000 1.289 99 I HN 0.729 nan 8.210 nan 0.000 0.441 100 G N 5.487 114.349 108.800 0.103 0.000 2.353 100 G HA2 0.502 4.462 3.960 -0.000 0.000 0.284 100 G HA3 0.502 4.462 3.960 -0.000 0.000 0.284 100 G C -0.721 174.420 174.900 0.402 0.000 1.172 100 G CA -0.209 44.987 45.100 0.160 0.000 0.854 100 G HN 0.348 nan 8.290 nan 0.000 0.485 101 V N 3.711 123.847 119.914 0.370 0.000 2.409 101 V HA 0.307 4.427 4.120 -0.000 0.000 0.291 101 V C -0.429 175.585 176.094 -0.134 0.000 1.020 101 V CA -0.800 61.580 62.300 0.133 0.000 0.848 101 V CB 1.468 33.403 31.823 0.186 0.000 0.990 101 V HN 0.654 nan 8.190 nan 0.000 0.430 102 L N 6.242 127.134 121.223 -0.552 0.000 2.275 102 L HA 0.645 4.985 4.340 -0.000 0.000 0.288 102 L C -1.007 175.459 176.870 -0.674 0.000 1.046 102 L CA 0.242 54.631 54.840 -0.753 0.000 0.805 102 L CB 0.751 42.050 42.059 -1.267 0.000 1.193 102 L HN 0.435 nan 8.230 nan 0.000 0.426 103 F N 2.771 122.575 119.950 -0.244 0.000 2.482 103 F HA 0.325 4.852 4.527 -0.000 0.000 0.331 103 F C -0.067 175.648 175.800 -0.142 0.000 1.115 103 F CA -0.790 57.110 58.000 -0.167 0.000 0.955 103 F CB 1.565 40.469 39.000 -0.161 0.000 1.136 103 F HN 0.439 nan 8.300 nan 0.000 0.452 104 D N 2.387 122.826 120.400 0.064 0.000 2.428 104 D HA 0.426 5.066 4.640 -0.000 0.000 0.221 104 D C 0.714 177.057 176.300 0.072 0.000 1.123 104 D CA -0.140 53.878 54.000 0.030 0.000 0.869 104 D CB 1.517 42.316 40.800 -0.002 0.000 1.032 104 D HN 0.589 nan 8.370 nan 0.000 0.506 105 A N 4.442 127.307 122.820 0.074 0.000 2.067 105 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 105 A C 1.489 179.180 177.584 0.178 0.000 1.158 105 A CA 0.945 53.062 52.037 0.134 0.000 0.661 105 A CB -0.687 18.403 19.000 0.150 0.000 0.801 105 A HN 0.803 nan 8.150 nan 0.000 0.452 106 N N -3.110 115.674 118.700 0.140 0.000 2.714 106 N HA -0.249 4.490 4.740 -0.000 0.000 0.250 106 N C 0.441 176.052 175.510 0.168 0.000 1.117 106 N CA 1.618 54.742 53.050 0.125 0.000 0.719 106 N CB -1.598 36.937 38.487 0.081 0.000 1.081 106 N HN 1.671 nan 8.380 nan 0.000 0.557 107 A N -1.954 121.071 122.820 0.341 0.000 2.847 107 A HA -0.252 4.068 4.320 -0.000 0.000 0.263 107 A C 0.038 177.567 177.584 -0.093 0.000 1.391 107 A CA 1.398 53.646 52.037 0.351 0.000 0.866 107 A CB -1.590 17.518 19.000 0.179 0.000 1.057 107 A HN 0.651 nan 8.150 nan 0.000 0.673 108 D N -0.819 119.608 120.400 0.045 0.000 2.344 108 D HA 0.466 5.106 4.640 -0.000 0.000 0.239 108 D C 0.993 177.271 176.300 -0.037 0.000 1.064 108 D CA -0.274 53.691 54.000 -0.059 0.000 0.829 108 D CB 1.007 41.814 40.800 0.013 0.000 1.129 108 D HN 0.271 nan 8.370 nan 0.000 0.506 109 I N 3.752 124.224 120.570 -0.164 0.000 2.493 109 I HA -0.154 4.016 4.170 -0.000 0.000 0.254 109 I C 1.686 177.811 176.117 0.014 0.000 1.160 109 I CA 1.389 62.655 61.300 -0.057 0.000 1.445 109 I CB 0.142 38.075 38.000 -0.111 0.000 1.086 109 I HN 0.366 nan 8.210 nan 0.000 0.433 110 E N 0.354 120.550 120.200 -0.006 0.000 2.033 110 E HA -0.198 4.152 4.350 -0.000 0.000 0.189 110 E C 2.366 178.980 176.600 0.022 0.000 0.979 110 E CA 0.824 57.228 56.400 0.006 0.000 0.802 110 E CB -0.336 29.362 29.700 -0.003 0.000 0.763 110 E HN 0.383 nan 8.360 nan 0.000 0.449 111 R N 1.416 121.937 120.500 0.035 0.000 2.105 111 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 111 R C 2.157 178.482 176.300 0.042 0.000 1.135 111 R CA 1.809 57.934 56.100 0.043 0.000 0.967 111 R CB -0.163 30.173 30.300 0.060 0.000 0.861 111 R HN 0.189 nan 8.270 nan 0.000 0.442 112 E N 0.205 120.448 120.200 0.072 0.000 2.153 112 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 112 E C 1.400 178.002 176.600 0.003 0.000 0.988 112 E CA 1.281 57.715 56.400 0.057 0.000 0.811 112 E CB 0.112 29.902 29.700 0.151 0.000 0.746 112 E HN 0.326 nan 8.360 nan 0.000 0.466 113 K N -0.372 120.035 120.400 0.012 0.000 2.062 113 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 113 K C 2.310 178.895 176.600 -0.024 0.000 1.051 113 K CA 1.561 57.843 56.287 -0.009 0.000 0.941 113 K CB -0.196 32.304 32.500 -0.000 0.000 0.719 113 K HN 0.073 nan 8.250 nan 0.000 0.440 114 T N 0.731 115.277 114.554 -0.013 0.000 2.951 114 T HA 0.013 4.363 4.350 -0.000 0.000 0.268 114 T C 1.704 176.376 174.700 -0.047 0.000 1.073 114 T CA 0.590 62.682 62.100 -0.013 0.000 1.134 114 T CB -0.002 68.870 68.868 0.008 0.000 0.884 114 T HN 0.066 nan 8.240 nan 0.000 0.479 115 L N 0.063 121.236 121.223 -0.082 0.000 2.131 115 L HA 0.143 4.483 4.340 -0.000 0.000 0.206 115 L C 2.603 179.288 176.870 -0.308 0.000 1.087 115 L CA 0.796 55.512 54.840 -0.208 0.000 0.767 115 L CB -0.403 41.531 42.059 -0.210 0.000 0.917 115 L HN 0.277 nan 8.230 nan 0.000 0.441 116 L N -0.537 120.564 121.223 -0.202 0.000 2.093 116 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 116 L C 2.887 179.684 176.870 -0.122 0.000 1.085 116 L CA 1.094 55.822 54.840 -0.186 0.000 0.755 116 L CB -0.286 41.703 42.059 -0.117 0.000 0.904 116 L HN 0.219 nan 8.230 nan 0.000 0.435 117 R N -0.394 120.064 120.500 -0.070 0.000 2.073 117 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 117 R C 2.362 178.666 176.300 0.007 0.000 1.134 117 R CA 1.396 57.496 56.100 -0.000 0.000 0.952 117 R CB -0.463 29.852 30.300 0.025 0.000 0.850 117 R HN 0.327 nan 8.270 nan 0.000 0.433 118 A N 1.046 123.847 122.820 -0.031 0.000 1.933 118 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 118 A C 2.120 179.720 177.584 0.025 0.000 1.175 118 A CA 1.167 53.208 52.037 0.005 0.000 0.628 118 A CB -0.404 18.600 19.000 0.007 0.000 0.814 118 A HN 0.189 nan 8.150 nan 0.000 0.444 119 I N -0.545 119.951 120.570 -0.124 0.000 2.353 119 I HA -0.132 4.038 4.170 -0.000 0.000 0.248 119 I C 2.632 178.796 176.117 0.078 0.000 1.119 119 I CA 0.960 62.197 61.300 -0.105 0.000 1.417 119 I CB -0.448 37.240 38.000 -0.520 0.000 1.078 119 I HN 0.388 nan 8.210 nan 0.000 0.421 120 G N 0.368 109.178 108.800 0.018 0.000 2.422 120 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 120 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 120 G C 1.802 176.761 174.900 0.098 0.000 1.140 120 G CA 1.071 46.209 45.100 0.064 0.000 0.775 120 G HN 0.503 nan 8.290 nan 0.000 0.545 121 S N 0.274 116.031 115.700 0.095 0.000 2.406 121 S HA 0.068 4.537 4.470 -0.000 0.000 0.224 121 S C 2.077 176.722 174.600 0.075 0.000 1.030 121 S CA 0.259 58.503 58.200 0.074 0.000 0.958 121 S CB -0.166 63.069 63.200 0.058 0.000 0.811 121 S HN 0.358 nan 8.310 nan 0.000 0.489 122 R N 1.318 121.889 120.500 0.119 0.000 2.323 122 R HA 0.227 4.566 4.340 -0.000 0.000 0.198 122 R C 1.027 177.330 176.300 0.005 0.000 0.988 122 R CA 0.349 56.494 56.100 0.074 0.000 1.041 122 R CB -0.578 29.797 30.300 0.125 0.000 0.926 122 R HN 0.595 nan 8.270 nan 0.000 0.476 123 G N 1.754 110.601 108.800 0.078 0.000 2.351 123 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.297 123 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.297 123 G C -0.208 174.699 174.900 0.012 0.000 1.054 123 G CA -0.236 44.891 45.100 0.045 0.000 1.123 123 G HN 0.176 nan 8.290 nan 0.000 0.512 124 F N -0.286 119.683 119.950 0.032 0.000 2.378 124 F HA 0.347 4.874 4.527 -0.000 0.000 0.319 124 F C 1.619 177.441 175.800 0.037 0.000 1.155 124 F CA -0.319 57.712 58.000 0.050 0.000 1.157 124 F CB 0.685 39.719 39.000 0.056 0.000 1.252 124 F HN 0.111 nan 8.300 nan 0.000 0.550 125 D N 0.429 120.970 120.400 0.236 0.000 2.277 125 D HA 0.145 4.785 4.640 -0.000 0.000 0.208 125 D C 0.718 177.068 176.300 0.084 0.000 0.962 125 D CA 0.886 54.975 54.000 0.148 0.000 0.865 125 D CB 0.274 41.189 40.800 0.191 0.000 0.939 125 D HN 0.593 nan 8.370 nan 0.000 0.510 126 G N -0.309 108.547 108.800 0.094 0.000 2.559 126 G HA2 0.457 4.417 3.960 -0.000 0.000 0.291 126 G HA3 0.457 4.417 3.960 -0.000 0.000 0.291 126 G C -2.282 172.587 174.900 -0.050 0.000 1.424 126 G CA -0.663 44.427 45.100 -0.017 0.000 0.786 126 G HN 0.059 nan 8.290 nan 0.000 0.485 127 L N 0.005 121.139 121.223 -0.149 0.000 2.436 127 L HA 0.818 5.158 4.340 -0.000 0.000 0.268 127 L C -1.227 175.505 176.870 -0.230 0.000 0.974 127 L CA -0.708 54.011 54.840 -0.203 0.000 0.826 127 L CB 1.719 43.615 42.059 -0.273 0.000 1.291 127 L HN 0.516 nan 8.230 nan 0.000 0.406 128 I N 5.664 126.136 120.570 -0.164 0.000 2.406 128 I HA 0.517 4.687 4.170 -0.000 0.000 0.290 128 I C -1.163 174.879 176.117 -0.125 0.000 0.999 128 I CA -0.739 60.473 61.300 -0.145 0.000 1.124 128 I CB 1.982 39.927 38.000 -0.091 0.000 1.289 128 I HN 0.589 nan 8.210 nan 0.000 0.441 129 L N 6.309 127.450 121.223 -0.137 0.000 2.401 129 L HA 0.443 4.783 4.340 -0.000 0.000 0.266 129 L C -0.025 176.806 176.870 -0.064 0.000 0.991 129 L CA 0.148 54.922 54.840 -0.111 0.000 0.818 129 L CB 1.925 43.891 42.059 -0.154 0.000 1.321 129 L HN 0.727 nan 8.230 nan 0.000 0.413 130 Q N 3.201 122.949 119.800 -0.087 0.000 2.652 130 Q HA 0.444 4.784 4.340 -0.000 0.000 0.211 130 Q C 0.912 176.799 176.000 -0.188 0.000 0.858 130 Q CA 0.538 56.288 55.803 -0.089 0.000 0.895 130 Q CB 0.205 28.897 28.738 -0.078 0.000 1.194 130 Q HN 1.002 nan 8.270 nan 0.000 0.645 131 S N 0.500 115.999 115.700 -0.334 0.000 2.572 131 S HA -0.175 4.295 4.470 -0.000 0.000 0.305 131 S C 0.570 174.981 174.600 -0.315 0.000 1.264 131 S CA 0.768 58.599 58.200 -0.616 0.000 1.029 131 S CB -0.502 62.416 63.200 -0.469 0.000 0.734 131 S HN 0.411 nan 8.310 nan 0.000 0.478 132 F N 1.193 121.156 119.950 0.021 0.000 2.354 132 F HA -0.111 4.416 4.527 -0.000 0.000 0.300 132 F C 1.760 177.573 175.800 0.022 0.000 1.052 132 F CA 0.695 58.706 58.000 0.018 0.000 1.425 132 F CB -1.096 37.910 39.000 0.010 0.000 1.095 132 F HN 0.374 nan 8.300 nan 0.000 0.560 133 S N 0.200 116.022 115.700 0.204 0.000 2.546 133 S HA 0.194 4.664 4.470 -0.000 0.000 0.265 133 S C 0.391 175.056 174.600 0.109 0.000 1.190 133 S CA -0.648 57.638 58.200 0.143 0.000 1.014 133 S CB 0.287 63.556 63.200 0.117 0.000 1.087 133 S HN 0.435 nan 8.310 nan 0.000 0.525 134 N N 0.237 118.985 118.700 0.081 0.000 2.272 134 N HA 0.327 5.067 4.740 -0.000 0.000 0.305 134 N C -2.884 172.660 175.510 0.056 0.000 1.103 134 N CA -1.663 51.414 53.050 0.045 0.000 0.791 134 N CB 1.714 40.208 38.487 0.011 0.000 1.356 134 N HN 0.027 nan 8.380 nan 0.000 0.486 135 P HA -0.327 nan 4.420 nan 0.000 0.214 135 P C 1.511 178.827 177.300 0.026 0.000 1.164 135 P CA 2.803 65.863 63.100 -0.067 0.000 0.942 135 P CB 0.020 31.486 31.700 -0.389 0.000 0.791 136 Q N -1.513 118.267 119.800 -0.032 0.000 2.268 136 Q HA -0.175 4.165 4.340 -0.000 0.000 0.210 136 Q C 1.571 177.583 176.000 0.019 0.000 0.988 136 Q CA 2.574 58.373 55.803 -0.007 0.000 0.883 136 Q CB -1.656 27.067 28.738 -0.025 0.000 0.911 136 Q HN 0.158 nan 8.270 nan 0.000 0.430 137 T N -0.087 114.485 114.554 0.030 0.000 2.978 137 T HA 0.030 4.380 4.350 -0.000 0.000 0.262 137 T C 1.844 176.566 174.700 0.037 0.000 1.063 137 T CA 0.801 62.915 62.100 0.024 0.000 1.140 137 T CB -0.059 68.825 68.868 0.026 0.000 0.886 137 T HN 0.150 nan 8.240 nan 0.000 0.470 138 V N 1.679 121.655 119.914 0.104 0.000 2.261 138 V HA -0.213 3.906 4.120 -0.000 0.000 0.246 138 V C 2.543 178.680 176.094 0.071 0.000 1.047 138 V CA 1.730 64.098 62.300 0.113 0.000 1.015 138 V CB -0.612 31.378 31.823 0.279 0.000 0.642 138 V HN 0.463 nan 8.190 nan 0.000 0.446 139 Q N -0.738 119.141 119.800 0.132 0.000 2.364 139 Q HA -0.212 4.128 4.340 -0.000 0.000 0.209 139 Q C 2.237 178.239 176.000 0.003 0.000 0.977 139 Q CA 1.505 57.365 55.803 0.094 0.000 0.885 139 Q CB -0.008 28.813 28.738 0.140 0.000 0.941 139 Q HN 0.757 nan 8.270 nan 0.000 0.464 140 E N -0.101 120.068 120.200 -0.052 0.000 2.431 140 E HA -0.029 4.321 4.350 -0.000 0.000 0.200 140 E C 1.483 177.872 176.600 -0.351 0.000 0.995 140 E CA 0.142 56.463 56.400 -0.131 0.000 0.915 140 E CB 0.359 30.013 29.700 -0.076 0.000 0.930 140 E HN 0.353 nan 8.360 nan 0.000 0.496 141 I N 0.489 120.904 120.570 -0.258 0.000 2.927 141 I HA -0.089 4.081 4.170 -0.000 0.000 0.268 141 I C 2.206 178.171 176.117 -0.253 0.000 1.153 141 I CA 0.028 61.148 61.300 -0.300 0.000 1.459 141 I CB 0.074 37.995 38.000 -0.130 0.000 1.149 141 I HN 0.134 nan 8.210 nan 0.000 0.443 142 L N 0.643 121.787 121.223 -0.132 0.000 2.127 142 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 142 L C 0.991 177.890 176.870 0.047 0.000 1.089 142 L CA 1.788 56.598 54.840 -0.050 0.000 0.757 142 L CB -0.871 41.165 42.059 -0.039 0.000 0.899 142 L HN 0.324 nan 8.230 nan 0.000 0.434 143 H N -0.308 118.769 119.070 0.013 0.000 2.791 143 H HA -0.155 4.401 4.556 -0.000 0.000 0.302 143 H C 0.111 175.450 175.328 0.018 0.000 1.198 143 H CA 0.998 57.056 56.048 0.016 0.000 1.145 143 H CB -1.081 28.688 29.762 0.012 0.000 1.385 143 H HN 0.500 nan 8.280 nan 0.000 0.409 144 Q N -0.478 119.393 119.800 0.119 0.000 2.756 144 Q HA 0.250 4.590 4.340 -0.000 0.000 0.295 144 Q C -0.824 175.213 176.000 0.061 0.000 0.903 144 Q CA -0.611 55.242 55.803 0.083 0.000 0.768 144 Q CB 1.512 30.294 28.738 0.072 0.000 1.472 144 Q HN 0.228 nan 8.270 nan 0.000 0.416 145 Q N 1.835 121.667 119.800 0.053 0.000 2.454 145 Q HA 0.488 4.828 4.340 -0.000 0.000 0.255 145 Q C -0.402 175.618 176.000 0.034 0.000 1.034 145 Q CA -0.108 55.725 55.803 0.050 0.000 0.736 145 Q CB 1.030 29.800 28.738 0.053 0.000 1.210 145 Q HN 0.643 nan 8.270 nan 0.000 0.500 146 M N 0.128 119.736 119.600 0.013 0.000 2.619 146 M HA 0.753 5.233 4.480 -0.000 0.000 0.297 146 M C -2.641 173.635 176.300 -0.040 0.000 1.229 146 M CA -2.110 53.188 55.300 -0.003 0.000 0.860 146 M CB 2.538 35.137 32.600 -0.001 0.000 1.741 146 M HN -0.054 nan 8.290 nan 0.000 0.462 147 P HA 0.247 nan 4.420 nan 0.000 0.268 147 P C -1.151 176.043 177.300 -0.176 0.000 1.205 147 P CA -0.184 62.873 63.100 -0.072 0.000 0.771 147 P CB 0.953 32.618 31.700 -0.059 0.000 0.858 148 V N 2.907 122.665 119.914 -0.259 0.000 2.841 148 V HA 0.426 4.546 4.120 -0.000 0.000 0.310 148 V C -0.150 175.659 176.094 -0.475 0.000 1.090 148 V CA -0.705 61.263 62.300 -0.555 0.000 0.930 148 V CB 2.604 33.670 31.823 -1.261 0.000 1.014 148 V HN 0.296 nan 8.190 nan 0.000 0.425 149 V N 2.692 122.354 119.914 -0.421 0.000 2.524 149 V HA 0.541 4.661 4.120 -0.000 0.000 0.297 149 V C -0.054 175.943 176.094 -0.163 0.000 1.035 149 V CA -0.449 61.740 62.300 -0.185 0.000 0.867 149 V CB 2.148 33.911 31.823 -0.099 0.000 1.004 149 V HN 1.015 nan 8.190 nan 0.000 0.426 150 S N 4.665 120.382 115.700 0.028 0.000 2.578 150 S HA 0.893 5.363 4.470 -0.000 0.000 0.283 150 S C -0.640 174.010 174.600 0.084 0.000 1.195 150 S CA -0.576 57.677 58.200 0.088 0.000 1.050 150 S CB 1.947 65.345 63.200 0.331 0.000 1.012 150 S HN 0.547 nan 8.310 nan 0.000 0.511 151 V N 1.868 121.814 119.914 0.053 0.000 2.962 151 V HA 0.569 4.689 4.120 -0.000 0.000 0.313 151 V C 0.611 176.756 176.094 0.085 0.000 1.099 151 V CA -0.390 61.950 62.300 0.067 0.000 0.971 151 V CB 1.297 33.150 31.823 0.050 0.000 1.028 151 V HN 1.103 nan 8.190 nan 0.000 0.430 152 D N 0.977 121.447 120.400 0.117 0.000 4.173 152 D HA -0.217 4.423 4.640 -0.000 0.000 0.206 152 D C 0.780 177.099 176.300 0.032 0.000 1.143 152 D CA 2.271 56.334 54.000 0.105 0.000 2.351 152 D CB -0.467 40.404 40.800 0.118 0.000 1.180 152 D HN 0.741 nan 8.370 nan 0.000 0.409 153 R N 0.984 121.493 120.500 0.016 0.000 2.560 153 R HA 0.556 4.896 4.340 -0.000 0.000 0.270 153 R C -0.014 176.306 176.300 0.034 0.000 1.074 153 R CA -0.160 55.944 56.100 0.008 0.000 1.140 153 R CB 0.857 31.158 30.300 0.002 0.000 1.073 153 R HN 0.223 nan 8.270 nan 0.000 0.527 154 E N 2.313 122.528 120.200 0.026 0.000 2.199 154 E HA 0.329 4.679 4.350 -0.000 0.000 0.269 154 E C -0.827 175.783 176.600 0.015 0.000 0.899 154 E CA -0.545 55.869 56.400 0.024 0.000 0.772 154 E CB 1.547 31.256 29.700 0.015 0.000 1.155 154 E HN 0.365 nan 8.360 nan 0.000 0.408 155 M N 0.906 120.508 119.600 0.004 0.000 2.518 155 M HA 0.544 5.024 4.480 -0.000 0.000 0.300 155 M C -1.110 175.154 176.300 -0.061 0.000 1.175 155 M CA -1.176 54.114 55.300 -0.017 0.000 0.890 155 M CB 1.803 34.404 32.600 0.001 0.000 1.710 155 M HN 0.112 nan 8.290 nan 0.000 0.453 156 D N 1.836 122.198 120.400 -0.063 0.000 2.339 156 D HA 0.479 5.119 4.640 -0.000 0.000 0.245 156 D C 0.497 176.723 176.300 -0.123 0.000 1.115 156 D CA 0.682 54.633 54.000 -0.081 0.000 0.917 156 D CB 1.213 41.977 40.800 -0.059 0.000 1.192 156 D HN 0.990 nan 8.370 nan 0.000 0.428 157 A N 0.912 123.656 122.820 -0.127 0.000 2.519 157 A HA -0.205 4.115 4.320 -0.000 0.000 0.297 157 A C 0.293 177.723 177.584 -0.256 0.000 1.472 157 A CA 0.217 52.162 52.037 -0.154 0.000 0.739 157 A CB -1.945 16.980 19.000 -0.125 0.000 1.096 157 A HN 0.513 nan 8.150 nan 0.000 0.414 158 C N 2.641 121.761 119.300 -0.301 0.000 2.303 158 C HA 0.576 5.036 4.460 -0.000 0.000 0.341 158 C C -0.039 174.638 174.990 -0.521 0.000 1.244 158 C CA -0.827 57.866 59.018 -0.542 0.000 1.765 158 C CB 0.380 27.851 27.740 -0.449 0.000 2.379 158 C HN 0.652 nan 8.230 nan 0.000 0.530 159 P HA 0.075 nan 4.420 nan 0.000 0.245 159 P C -0.578 176.668 177.300 -0.090 0.000 1.212 159 P CA 0.646 63.554 63.100 -0.320 0.000 0.774 159 P CB -0.006 31.548 31.700 -0.242 0.000 0.999 160 W N -1.445 119.848 121.300 -0.012 0.000 2.992 160 W HA 0.723 5.382 4.660 -0.000 0.000 0.342 160 W C -3.122 173.389 176.519 -0.013 0.000 1.176 160 W CA -3.308 54.029 57.345 -0.014 0.000 1.118 160 W CB -0.896 28.554 29.460 -0.017 0.000 1.457 160 W HN -0.392 nan 8.180 nan 0.000 0.573 161 P HA 0.198 nan 4.420 nan 0.000 0.272 161 P C -1.008 176.429 177.300 0.229 0.000 1.240 161 P CA 0.040 63.247 63.100 0.179 0.000 0.791 161 P CB 0.635 32.401 31.700 0.108 0.000 0.978 162 Q N -0.465 119.417 119.800 0.135 0.000 2.416 162 Q HA 0.619 4.959 4.340 -0.000 0.000 0.281 162 Q C -1.623 174.423 176.000 0.077 0.000 1.067 162 Q CA -0.992 54.886 55.803 0.125 0.000 0.809 162 Q CB 2.387 31.191 28.738 0.110 0.000 1.418 162 Q HN 0.045 nan 8.270 nan 0.000 0.411 163 V N 1.891 121.847 119.914 0.069 0.000 2.443 163 V HA 0.614 4.734 4.120 -0.000 0.000 0.293 163 V C -0.298 175.841 176.094 0.076 0.000 1.021 163 V CA -0.628 61.706 62.300 0.057 0.000 0.848 163 V CB 1.292 33.135 31.823 0.033 0.000 0.998 163 V HN 0.643 nan 8.190 nan 0.000 0.424 164 V N 1.799 121.760 119.914 0.079 0.000 3.156 164 V HA 0.811 4.931 4.120 -0.000 0.000 0.311 164 V C -0.139 176.020 176.094 0.108 0.000 1.208 164 V CA -0.601 61.754 62.300 0.093 0.000 1.063 164 V CB 2.172 34.039 31.823 0.073 0.000 1.098 164 V HN 0.616 nan 8.190 nan 0.000 0.452 165 T N 1.541 116.169 114.554 0.123 0.000 2.944 165 T HA 0.412 4.762 4.350 -0.000 0.000 0.284 165 T C -0.486 174.298 174.700 0.140 0.000 1.010 165 T CA 0.111 62.301 62.100 0.150 0.000 1.025 165 T CB 0.918 69.903 68.868 0.195 0.000 1.079 165 T HN 1.021 nan 8.240 nan 0.000 0.516 166 D N 1.816 122.312 120.400 0.159 0.000 2.713 166 D HA 0.063 4.703 4.640 -0.000 0.000 0.229 166 D C 0.720 177.147 176.300 0.212 0.000 1.136 166 D CA -0.323 53.775 54.000 0.163 0.000 1.010 166 D CB -0.192 40.696 40.800 0.145 0.000 1.084 166 D HN 0.235 nan 8.370 nan 0.000 0.495 167 N N 0.817 119.635 118.700 0.197 0.000 2.021 167 N HA -0.236 4.504 4.740 -0.000 0.000 0.198 167 N C 1.338 177.005 175.510 0.262 0.000 1.041 167 N CA 1.153 54.326 53.050 0.204 0.000 0.862 167 N CB -0.470 38.066 38.487 0.081 0.000 1.048 167 N HN 0.378 nan 8.380 nan 0.000 0.427 168 F N 2.559 122.565 119.950 0.092 0.000 2.075 168 F HA -0.142 4.385 4.527 -0.000 0.000 0.297 168 F C 2.407 178.271 175.800 0.105 0.000 1.113 168 F CA 1.433 59.480 58.000 0.078 0.000 1.218 168 F CB -0.195 38.830 39.000 0.042 0.000 0.984 168 F HN -0.068 nan 8.300 nan 0.000 0.472 169 E N 0.677 120.988 120.200 0.186 0.000 2.077 169 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 169 E C 2.402 179.022 176.600 0.034 0.000 0.989 169 E CA 1.223 57.658 56.400 0.058 0.000 0.800 169 E CB -0.933 28.860 29.700 0.154 0.000 0.746 169 E HN 0.515 nan 8.360 nan 0.000 0.452 170 A N 1.415 124.312 122.820 0.129 0.000 1.902 170 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 170 A C 2.418 180.090 177.584 0.148 0.000 1.181 170 A CA 2.101 54.221 52.037 0.139 0.000 0.623 170 A CB -0.563 18.575 19.000 0.231 0.000 0.818 170 A HN 0.270 nan 8.150 nan 0.000 0.443 171 A N -0.364 122.606 122.820 0.251 0.000 1.930 171 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 171 A C 2.113 179.768 177.584 0.118 0.000 1.175 171 A CA 1.929 54.147 52.037 0.301 0.000 0.627 171 A CB -0.421 18.728 19.000 0.248 0.000 0.815 171 A HN 0.566 nan 8.150 nan 0.000 0.443 172 K N -0.193 120.147 120.400 -0.099 0.000 1.985 172 K HA -0.105 4.215 4.320 -0.000 0.000 0.210 172 K C 2.194 178.774 176.600 -0.033 0.000 1.047 172 K CA 1.342 57.520 56.287 -0.181 0.000 0.932 172 K CB -0.389 31.856 32.500 -0.425 0.000 0.716 172 K HN 0.328 nan 8.250 nan 0.000 0.439 173 A N 0.964 123.775 122.820 -0.016 0.000 1.908 173 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 173 A C 2.316 179.917 177.584 0.028 0.000 1.181 173 A CA 2.115 54.155 52.037 0.005 0.000 0.627 173 A CB -0.882 18.120 19.000 0.004 0.000 0.818 173 A HN 0.535 nan 8.150 nan 0.000 0.445 174 A N -1.192 121.673 122.820 0.075 0.000 1.898 174 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 174 A C 2.313 180.054 177.584 0.262 0.000 1.181 174 A CA 2.230 54.333 52.037 0.110 0.000 0.620 174 A CB -1.243 17.826 19.000 0.116 0.000 0.819 174 A HN 0.430 nan 8.150 nan 0.000 0.442 175 T N -0.149 114.600 114.554 0.325 0.000 2.746 175 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 175 T C 1.968 176.803 174.700 0.225 0.000 1.039 175 T CA 1.925 64.235 62.100 0.350 0.000 1.142 175 T CB -0.574 68.444 68.868 0.250 0.000 0.866 175 T HN 0.532 nan 8.240 nan 0.000 0.444 176 T N 1.826 116.450 114.554 0.117 0.000 2.803 176 T HA -0.025 4.325 4.350 -0.000 0.000 0.269 176 T C 2.317 177.040 174.700 0.038 0.000 1.052 176 T CA 1.076 63.215 62.100 0.064 0.000 1.136 176 T CB -0.416 68.466 68.868 0.023 0.000 0.864 176 T HN 0.445 nan 8.240 nan 0.000 0.467 177 A N 0.613 123.428 122.820 -0.008 0.000 1.897 177 A HA 0.095 4.415 4.320 -0.000 0.000 0.215 177 A C 1.830 179.314 177.584 -0.167 0.000 1.181 177 A CA 1.009 52.959 52.037 -0.144 0.000 0.620 177 A CB -0.779 18.045 19.000 -0.294 0.000 0.821 177 A HN 0.479 nan 8.150 nan 0.000 0.443 178 F N -0.321 119.667 119.950 0.064 0.000 2.407 178 F HA 0.033 4.560 4.527 -0.000 0.000 0.299 178 F C 2.540 178.464 175.800 0.207 0.000 1.097 178 F CA 0.775 58.868 58.000 0.155 0.000 1.422 178 F CB -0.014 39.032 39.000 0.078 0.000 1.067 178 F HN 0.078 nan 8.300 nan 0.000 0.539 179 R N 0.130 120.786 120.500 0.260 0.000 2.075 179 R HA -0.048 4.292 4.340 -0.000 0.000 0.226 179 R C 1.910 178.262 176.300 0.087 0.000 1.114 179 R CA 0.842 57.043 56.100 0.169 0.000 0.972 179 R CB -0.590 29.784 30.300 0.124 0.000 0.869 179 R HN 0.373 nan 8.270 nan 0.000 0.437 180 Q N 0.311 120.144 119.800 0.054 0.000 2.439 180 Q HA -0.125 4.215 4.340 -0.000 0.000 0.211 180 Q C 1.056 177.055 176.000 -0.002 0.000 0.978 180 Q CA 0.961 56.772 55.803 0.012 0.000 0.897 180 Q CB 0.177 28.909 28.738 -0.011 0.000 0.956 180 Q HN 0.412 nan 8.270 nan 0.000 0.483 181 Q N -1.678 118.135 119.800 0.023 0.000 2.194 181 Q HA 0.192 4.532 4.340 -0.000 0.000 0.214 181 Q C 0.773 176.686 176.000 -0.144 0.000 0.838 181 Q CA 0.386 56.182 55.803 -0.010 0.000 0.972 181 Q CB 1.519 30.299 28.738 0.070 0.000 1.131 181 Q HN 0.445 nan 8.270 nan 0.000 0.498 182 G N 0.432 109.152 108.800 -0.134 0.000 2.352 182 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.204 182 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.204 182 G C -0.351 174.392 174.900 -0.263 0.000 1.004 182 G CA -0.666 44.281 45.100 -0.256 0.000 0.648 182 G HN 0.272 nan 8.290 nan 0.000 0.491 183 Y N 2.510 122.873 120.300 0.105 0.000 2.531 183 Y HA 0.480 5.030 4.550 -0.000 0.000 0.347 183 Y C 1.700 177.669 175.900 0.115 0.000 1.024 183 Y CA 0.531 58.699 58.100 0.114 0.000 1.306 183 Y CB 0.789 39.336 38.460 0.146 0.000 1.149 183 Y HN 0.249 nan 8.280 nan 0.000 0.527 184 Q N 1.188 121.113 119.800 0.208 0.000 2.245 184 Q HA 0.033 4.373 4.340 -0.000 0.000 0.236 184 Q C -0.049 176.078 176.000 0.212 0.000 0.842 184 Q CA 0.023 55.927 55.803 0.168 0.000 0.945 184 Q CB 0.953 29.752 28.738 0.101 0.000 1.122 184 Q HN 0.701 nan 8.270 nan 0.000 0.506 185 H N 0.685 119.820 119.070 0.108 0.000 2.488 185 H HA 0.447 5.003 4.556 -0.000 0.000 0.322 185 H C -1.272 174.106 175.328 0.084 0.000 1.078 185 H CA -0.591 55.505 56.048 0.079 0.000 1.260 185 H CB 1.085 30.885 29.762 0.063 0.000 1.425 185 H HN -0.178 nan 8.280 nan 0.000 0.471 186 V N 6.335 126.202 119.914 -0.078 0.000 2.540 186 V HA 0.188 4.308 4.120 -0.000 0.000 0.302 186 V C -0.380 175.571 176.094 -0.239 0.000 1.035 186 V CA -0.826 61.399 62.300 -0.125 0.000 0.873 186 V CB 1.700 33.550 31.823 0.045 0.000 0.992 186 V HN 0.524 nan 8.190 nan 0.000 0.428 187 V N 5.383 125.159 119.914 -0.230 0.000 2.334 187 V HA 0.354 4.474 4.120 -0.000 0.000 0.281 187 V C -0.087 175.993 176.094 -0.024 0.000 1.016 187 V CA -0.616 61.586 62.300 -0.163 0.000 0.832 187 V CB 1.660 33.365 31.823 -0.196 0.000 0.999 187 V HN 0.624 nan 8.190 nan 0.000 0.439 188 V N 6.507 126.411 119.914 -0.017 0.000 2.368 188 V HA 0.301 4.421 4.120 -0.000 0.000 0.266 188 V C -0.057 175.999 176.094 -0.063 0.000 1.045 188 V CA -0.342 61.953 62.300 -0.007 0.000 0.899 188 V CB 1.267 33.079 31.823 -0.018 0.000 1.006 188 V HN 0.648 nan 8.190 nan 0.000 0.470 189 L N 5.960 127.171 121.223 -0.021 0.000 2.264 189 L HA 0.802 5.142 4.340 -0.000 0.000 0.289 189 L C -0.045 176.719 176.870 -0.176 0.000 1.044 189 L CA 1.025 55.770 54.840 -0.158 0.000 0.807 189 L CB 1.343 43.343 42.059 -0.098 0.000 1.192 189 L HN 0.815 nan 8.230 nan 0.000 0.425 190 T N 2.395 116.740 114.554 -0.348 0.000 2.769 190 T HA 0.550 4.900 4.350 -0.000 0.000 0.306 190 T C -0.530 173.982 174.700 -0.313 0.000 1.400 190 T CA -0.377 61.591 62.100 -0.220 0.000 1.007 190 T CB 1.054 69.850 68.868 -0.119 0.000 1.392 190 T HN 0.630 nan 8.240 nan 0.000 0.500 191 S N 1.194 116.911 115.700 0.028 0.000 2.624 191 S HA 0.308 4.778 4.470 -0.000 0.000 0.263 191 S C -0.173 174.393 174.600 -0.056 0.000 1.287 191 S CA -0.710 57.528 58.200 0.064 0.000 0.990 191 S CB 0.254 63.611 63.200 0.262 0.000 0.950 191 S HN 0.735 nan 8.310 nan 0.000 0.561 192 E N 0.896 121.064 120.200 -0.052 0.000 2.729 192 E HA -0.069 4.280 4.350 -0.000 0.000 0.246 192 E C 0.707 177.265 176.600 -0.070 0.000 0.984 192 E CA -0.080 56.274 56.400 -0.077 0.000 0.951 192 E CB 0.021 29.693 29.700 -0.047 0.000 0.914 192 E HN 0.424 nan 8.360 nan 0.000 0.509 193 L N 3.330 124.483 121.223 -0.117 0.000 2.012 193 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 193 L C 2.466 179.304 176.870 -0.053 0.000 1.073 193 L CA 1.425 56.202 54.840 -0.105 0.000 0.748 193 L CB -0.417 41.528 42.059 -0.189 0.000 0.891 193 L HN 0.657 nan 8.230 nan 0.000 0.431 194 E N 0.291 120.460 120.200 -0.053 0.000 2.219 194 E HA -0.233 4.117 4.350 -0.000 0.000 0.198 194 E C 1.946 178.537 176.600 -0.015 0.000 0.998 194 E CA 0.871 57.254 56.400 -0.029 0.000 0.818 194 E CB 0.125 29.806 29.700 -0.032 0.000 0.741 194 E HN 0.342 nan 8.360 nan 0.000 0.477 195 L N 0.291 121.506 121.223 -0.014 0.000 2.610 195 L HA 0.119 4.459 4.340 -0.000 0.000 0.232 195 L C 0.787 177.670 176.870 0.022 0.000 1.149 195 L CA 0.575 55.415 54.840 -0.000 0.000 0.872 195 L CB -0.213 41.844 42.059 -0.002 0.000 0.992 195 L HN -0.037 nan 8.230 nan 0.000 0.447 196 S N -0.928 114.782 115.700 0.016 0.000 2.603 196 S HA 0.343 4.813 4.470 -0.000 0.000 0.274 196 S C 0.999 175.604 174.600 0.008 0.000 1.168 196 S CA -0.710 57.504 58.200 0.023 0.000 0.963 196 S CB 1.176 64.391 63.200 0.024 0.000 1.078 196 S HN 0.046 nan 8.310 nan 0.000 0.477 197 R N 2.439 122.946 120.500 0.012 0.000 2.120 197 R HA -0.051 4.289 4.340 -0.000 0.000 0.234 197 R C 1.749 178.049 176.300 -0.000 0.000 1.123 197 R CA 1.914 58.019 56.100 0.008 0.000 0.975 197 R CB -1.465 28.839 30.300 0.006 0.000 0.866 197 R HN 0.708 nan 8.270 nan 0.000 0.446 198 T N 1.300 115.842 114.554 -0.020 0.000 2.708 198 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 198 T C 1.939 176.591 174.700 -0.079 0.000 1.037 198 T CA 1.383 63.448 62.100 -0.058 0.000 1.146 198 T CB -0.095 68.714 68.868 -0.098 0.000 0.865 198 T HN 0.339 nan 8.240 nan 0.000 0.435 199 R N 0.941 121.403 120.500 -0.062 0.000 2.081 199 R HA -0.044 4.296 4.340 -0.000 0.000 0.235 199 R C 2.743 179.045 176.300 0.003 0.000 1.131 199 R CA 1.244 57.310 56.100 -0.058 0.000 0.960 199 R CB -0.255 30.020 30.300 -0.041 0.000 0.856 199 R HN 0.519 nan 8.270 nan 0.000 0.436 200 Q N 0.572 120.391 119.800 0.032 0.000 2.119 200 Q HA -0.160 4.180 4.340 -0.000 0.000 0.201 200 Q C 1.851 177.933 176.000 0.137 0.000 0.972 200 Q CA 1.357 57.224 55.803 0.106 0.000 0.847 200 Q CB 0.052 28.836 28.738 0.077 0.000 0.903 200 Q HN 0.470 nan 8.270 nan 0.000 0.433 201 E N 0.526 120.781 120.200 0.092 0.000 2.106 201 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 201 E C 2.039 178.750 176.600 0.184 0.000 0.984 201 E CA 0.697 57.188 56.400 0.152 0.000 0.806 201 E CB 0.004 29.772 29.700 0.113 0.000 0.750 201 E HN 0.253 nan 8.360 nan 0.000 0.458 202 R N -0.093 120.446 120.500 0.066 0.000 2.075 202 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 202 R C 2.350 178.659 176.300 0.015 0.000 1.126 202 R CA 1.350 57.462 56.100 0.019 0.000 0.963 202 R CB -0.418 29.784 30.300 -0.164 0.000 0.858 202 R HN 0.237 nan 8.270 nan 0.000 0.435 203 Y N 1.805 122.055 120.300 -0.083 0.000 2.181 203 Y HA -0.157 4.393 4.550 -0.000 0.000 0.288 203 Y C 2.033 177.917 175.900 -0.027 0.000 1.146 203 Y CA 1.391 59.433 58.100 -0.098 0.000 1.164 203 Y CB -0.075 38.340 38.460 -0.076 0.000 0.982 203 Y HN -0.149 nan 8.280 nan 0.000 0.515 204 R N -0.443 120.012 120.500 -0.074 0.000 2.115 204 R HA -0.072 4.268 4.340 -0.000 0.000 0.230 204 R C 2.593 178.914 176.300 0.035 0.000 1.111 204 R CA 1.021 57.100 56.100 -0.035 0.000 0.976 204 R CB -0.804 29.614 30.300 0.197 0.000 0.870 204 R HN 0.509 nan 8.270 nan 0.000 0.445 205 G N 1.146 109.906 108.800 -0.067 0.000 2.418 205 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 205 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 205 G C 1.419 176.109 174.900 -0.350 0.000 1.158 205 G CA 0.576 45.314 45.100 -0.602 0.000 0.771 205 G HN 0.168 nan 8.290 nan 0.000 0.545 206 I N 0.388 120.813 120.570 -0.240 0.000 2.315 206 I HA -0.084 4.086 4.170 -0.000 0.000 0.248 206 I C 2.571 178.580 176.117 -0.180 0.000 1.117 206 I CA 0.586 61.774 61.300 -0.186 0.000 1.404 206 I CB -0.172 37.680 38.000 -0.247 0.000 1.071 206 I HN 0.110 nan 8.210 nan 0.000 0.419 207 L N 0.568 121.623 121.223 -0.280 0.000 2.201 207 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 207 L C 2.616 179.426 176.870 -0.100 0.000 1.105 207 L CA 0.957 55.662 54.840 -0.225 0.000 0.775 207 L CB -0.606 41.252 42.059 -0.336 0.000 0.913 207 L HN 0.241 nan 8.230 nan 0.000 0.440 208 A N -0.567 122.202 122.820 -0.086 0.000 2.169 208 A HA 0.224 4.544 4.320 -0.000 0.000 0.212 208 A C 2.139 179.701 177.584 -0.037 0.000 1.153 208 A CA 1.184 53.208 52.037 -0.023 0.000 0.756 208 A CB -0.200 18.808 19.000 0.014 0.000 0.813 208 A HN 0.365 nan 8.150 nan 0.000 0.471 209 A N -1.784 121.004 122.820 -0.053 0.000 2.287 209 A HA 0.733 5.053 4.320 -0.000 0.000 0.214 209 A C 0.894 178.491 177.584 0.022 0.000 1.228 209 A CA 0.880 52.910 52.037 -0.012 0.000 0.939 209 A CB 0.036 19.031 19.000 -0.009 0.000 0.992 209 A HN 1.104 nan 8.150 nan 0.000 0.502 210 A N -1.161 121.668 122.820 0.016 0.000 2.527 210 A HA 0.658 4.978 4.320 -0.000 0.000 0.293 210 A C -0.103 177.497 177.584 0.027 0.000 1.117 210 A CA -0.356 51.706 52.037 0.043 0.000 0.723 210 A CB 1.000 20.045 19.000 0.075 0.000 1.313 210 A HN 0.022 nan 8.150 nan 0.000 0.411 211 Q N -0.110 119.716 119.800 0.044 0.000 2.481 211 Q HA 0.135 4.475 4.340 -0.000 0.000 0.219 211 Q C -0.334 175.699 176.000 0.055 0.000 0.920 211 Q CA 0.771 56.596 55.803 0.037 0.000 0.915 211 Q CB 0.388 29.145 28.738 0.031 0.000 1.057 211 Q HN 0.743 nan 8.270 nan 0.000 0.581 212 D N 0.840 121.291 120.400 0.084 0.000 2.393 212 D HA 0.235 4.875 4.640 -0.000 0.000 0.232 212 D C -1.406 175.010 176.300 0.194 0.000 1.192 212 D CA -0.068 54.005 54.000 0.122 0.000 0.882 212 D CB 0.538 41.403 40.800 0.108 0.000 1.038 212 D HN -0.190 nan 8.370 nan 0.000 0.499 213 V N 4.846 124.850 119.914 0.150 0.000 2.482 213 V HA 0.294 4.414 4.120 -0.000 0.000 0.295 213 V C -0.249 175.932 176.094 0.146 0.000 1.026 213 V CA -0.959 61.423 62.300 0.137 0.000 0.856 213 V CB 1.906 33.780 31.823 0.086 0.000 1.001 213 V HN 0.442 nan 8.190 nan 0.000 0.424 214 D N 2.427 122.899 120.400 0.121 0.000 2.181 214 D HA 0.579 5.218 4.640 -0.000 0.000 0.248 214 D C -0.873 175.441 176.300 0.024 0.000 1.020 214 D CA -0.140 53.910 54.000 0.082 0.000 0.891 214 D CB 3.102 43.963 40.800 0.101 0.000 1.187 214 D HN 0.383 nan 8.370 nan 0.000 0.443 215 V N 2.792 122.688 119.914 -0.030 0.000 2.588 215 V HA 0.430 4.550 4.120 -0.000 0.000 0.304 215 V C -1.594 174.404 176.094 -0.160 0.000 1.042 215 V CA -0.760 61.468 62.300 -0.121 0.000 0.877 215 V CB 1.885 33.552 31.823 -0.261 0.000 0.996 215 V HN 0.292 nan 8.190 nan 0.000 0.425 216 L N 6.076 127.181 121.223 -0.198 0.000 2.301 216 L HA 0.628 4.967 4.340 -0.000 0.000 0.278 216 L C -0.058 176.627 176.870 -0.309 0.000 1.022 216 L CA 0.157 54.853 54.840 -0.239 0.000 0.854 216 L CB 1.028 42.930 42.059 -0.263 0.000 1.226 216 L HN 0.775 nan 8.230 nan 0.000 0.429 217 E N 3.140 123.177 120.200 -0.273 0.000 2.331 217 E HA 0.517 4.867 4.350 -0.000 0.000 0.272 217 E C -1.074 175.335 176.600 -0.318 0.000 1.036 217 E CA -0.436 55.794 56.400 -0.283 0.000 0.864 217 E CB 1.814 31.388 29.700 -0.210 0.000 1.035 217 E HN 0.445 nan 8.360 nan 0.000 0.408 218 V N 2.399 122.084 119.914 -0.381 0.000 2.577 218 V HA 0.181 4.301 4.120 -0.000 0.000 0.303 218 V C -0.479 175.506 176.094 -0.181 0.000 1.042 218 V CA -0.944 61.109 62.300 -0.412 0.000 0.872 218 V CB 1.925 33.170 31.823 -0.963 0.000 0.998 218 V HN 0.749 nan 8.190 nan 0.000 0.423 219 S N 2.293 117.970 115.700 -0.039 0.000 2.439 219 S HA 0.315 4.785 4.470 -0.000 0.000 0.282 219 S C 0.701 175.424 174.600 0.204 0.000 1.170 219 S CA -0.682 57.559 58.200 0.067 0.000 1.054 219 S CB 0.946 64.184 63.200 0.064 0.000 0.956 219 S HN 0.772 nan 8.310 nan 0.000 0.490 220 E N 2.291 122.637 120.200 0.245 0.000 2.160 220 E HA -0.168 4.181 4.350 -0.000 0.000 0.195 220 E C 1.856 178.663 176.600 0.345 0.000 0.991 220 E CA 1.168 57.789 56.400 0.369 0.000 0.810 220 E CB -0.131 29.734 29.700 0.274 0.000 0.742 220 E HN 0.729 nan 8.360 nan 0.000 0.466 221 S N -0.049 115.778 115.700 0.212 0.000 2.382 221 S HA -0.066 4.403 4.470 -0.000 0.000 0.228 221 S C 0.535 175.235 174.600 0.167 0.000 1.027 221 S CA 0.765 59.056 58.200 0.151 0.000 0.991 221 S CB 0.220 63.469 63.200 0.082 0.000 0.823 221 S HN 0.059 nan 8.310 nan 0.000 0.469 222 S N 0.568 116.394 115.700 0.211 0.000 2.680 222 S HA 0.545 5.015 4.470 -0.000 0.000 0.262 222 S C -1.192 173.555 174.600 0.245 0.000 1.138 222 S CA -0.872 57.425 58.200 0.162 0.000 1.072 222 S CB 1.167 64.417 63.200 0.082 0.000 1.097 222 S HN 0.570 nan 8.310 nan 0.000 0.468 226 S N 0.792 116.673 115.700 0.301 0.000 2.374 226 S HA -0.135 4.335 4.470 -0.000 0.000 0.227 226 S C 0.276 174.975 174.600 0.165 0.000 1.037 226 S CA 1.788 60.120 58.200 0.221 0.000 1.024 226 S CB -0.352 62.956 63.200 0.179 0.000 0.861 226 S HN 0.536 nan 8.310 nan 0.000 0.456 227 E N 0.410 120.697 120.200 0.146 0.000 2.229 227 E HA 0.555 4.905 4.350 -0.000 0.000 0.283 227 E C 0.458 177.108 176.600 0.084 0.000 1.030 227 E CA -0.077 56.377 56.400 0.091 0.000 0.836 227 E CB 1.090 30.843 29.700 0.089 0.000 1.068 227 E HN -0.017 nan 8.360 nan 0.000 0.401 228 V N 0.861 120.739 119.914 -0.059 0.000 0.424 228 V HA -0.345 3.775 4.120 -0.000 0.000 0.092 228 V C 1.605 177.471 176.094 -0.380 0.000 2.618 228 V CA 1.541 63.668 62.300 -0.289 0.000 3.752 228 V CB -1.497 30.067 31.823 -0.431 0.000 1.017 228 V HN 0.894 nan 8.190 nan 0.000 1.070 229 H N 1.335 120.231 119.070 -0.290 0.000 2.352 229 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 229 H C 2.125 177.400 175.328 -0.089 0.000 1.097 229 H CA 4.282 60.237 56.048 -0.154 0.000 1.311 229 H CB -0.051 29.706 29.762 -0.008 0.000 1.377 229 H HN 0.703 nan 8.280 nan 0.000 0.504 230 Q N 1.051 120.742 119.800 -0.183 0.000 2.079 230 Q HA -0.073 4.267 4.340 -0.000 0.000 0.200 230 Q C 2.570 178.455 176.000 -0.191 0.000 0.974 230 Q CA 1.566 57.257 55.803 -0.186 0.000 0.840 230 Q CB -0.678 28.034 28.738 -0.043 0.000 0.898 230 Q HN 0.627 nan 8.270 nan 0.000 0.430 231 R N -0.549 119.848 120.500 -0.171 0.000 2.096 231 R HA -0.115 4.225 4.340 -0.000 0.000 0.240 231 R C 2.323 178.513 176.300 -0.183 0.000 1.139 231 R CA 1.761 57.763 56.100 -0.163 0.000 0.952 231 R CB -0.473 29.717 30.300 -0.185 0.000 0.854 231 R HN 0.513 nan 8.270 nan 0.000 0.436 232 L N 0.195 121.269 121.223 -0.248 0.000 2.083 232 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 232 L C 1.781 178.552 176.870 -0.165 0.000 1.083 232 L CA 1.959 56.673 54.840 -0.210 0.000 0.752 232 L CB -0.522 41.395 42.059 -0.237 0.000 0.899 232 L HN 0.160 nan 8.230 nan 0.000 0.433 233 T N -1.071 113.349 114.554 -0.225 0.000 2.821 233 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 233 T C 1.749 176.395 174.700 -0.091 0.000 1.046 233 T CA 1.560 63.559 62.100 -0.168 0.000 1.139 233 T CB -0.119 68.613 68.868 -0.226 0.000 0.871 233 T HN 0.473 nan 8.240 nan 0.000 0.454 234 Q N 0.391 120.138 119.800 -0.089 0.000 2.046 234 Q HA -0.016 4.324 4.340 -0.000 0.000 0.200 234 Q C 2.337 178.330 176.000 -0.011 0.000 0.975 234 Q CA 1.046 56.822 55.803 -0.045 0.000 0.836 234 Q CB -0.251 28.459 28.738 -0.047 0.000 0.896 234 Q HN 0.472 nan 8.270 nan 0.000 0.428 235 L N 0.469 121.681 121.223 -0.018 0.000 2.043 235 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 235 L C 2.392 179.337 176.870 0.125 0.000 1.075 235 L CA 1.121 55.986 54.840 0.041 0.000 0.752 235 L CB -0.417 41.636 42.059 -0.011 0.000 0.891 235 L HN 0.321 nan 8.230 nan 0.000 0.432 236 I N -0.792 119.800 120.570 0.037 0.000 2.394 236 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 236 I C 1.085 177.264 176.117 0.102 0.000 1.136 236 I CA 1.288 62.617 61.300 0.049 0.000 1.425 236 I CB -0.258 37.728 38.000 -0.024 0.000 1.079 236 I HN 0.239 nan 8.210 nan 0.000 0.425 237 T N -0.277 114.310 114.554 0.054 0.000 3.293 237 T HA 0.178 4.528 4.350 -0.000 0.000 0.276 237 T C 1.168 175.881 174.700 0.021 0.000 1.003 237 T CA -0.268 61.855 62.100 0.039 0.000 0.916 237 T CB 0.558 69.436 68.868 0.016 0.000 1.134 237 T HN 0.217 nan 8.240 nan 0.000 0.530 238 Q N 1.622 121.438 119.800 0.026 0.000 2.020 238 Q HA -0.006 4.334 4.340 -0.000 0.000 0.202 238 Q C 1.217 177.205 176.000 -0.020 0.000 0.982 238 Q CA 1.043 56.844 55.803 -0.004 0.000 0.838 238 Q CB 0.120 28.852 28.738 -0.010 0.000 0.899 238 Q HN 0.600 nan 8.270 nan 0.000 0.423 239 N N -0.419 118.258 118.700 -0.039 0.000 2.563 239 N HA 0.045 4.785 4.740 -0.000 0.000 0.288 239 N C -1.076 174.427 175.510 -0.012 0.000 1.246 239 N CA -0.315 52.706 53.050 -0.047 0.000 0.946 239 N CB 1.313 39.740 38.487 -0.100 0.000 1.213 239 N HN -0.185 nan 8.380 nan 0.000 0.578 240 D N 0.302 120.699 120.400 -0.006 0.000 2.755 240 D HA 0.082 4.722 4.640 -0.000 0.000 0.257 240 D C -0.340 175.976 176.300 0.026 0.000 1.291 240 D CA -0.121 53.889 54.000 0.017 0.000 0.836 240 D CB 0.360 41.167 40.800 0.012 0.000 1.059 240 D HN 0.345 nan 8.370 nan 0.000 0.486 241 Q N 0.700 120.514 119.800 0.023 0.000 2.368 241 Q HA 0.115 4.455 4.340 -0.000 0.000 0.237 241 Q C -0.094 175.967 176.000 0.102 0.000 0.987 241 Q CA -0.496 55.328 55.803 0.035 0.000 0.896 241 Q CB 0.810 29.543 28.738 -0.009 0.000 1.241 241 Q HN -0.080 nan 8.270 nan 0.000 0.485 242 K N 1.642 122.094 120.400 0.087 0.000 2.419 242 K HA 0.057 4.377 4.320 -0.000 0.000 0.282 242 K C -1.146 175.632 176.600 0.296 0.000 1.056 242 K CA 0.635 57.002 56.287 0.134 0.000 1.035 242 K CB 0.376 32.840 32.500 -0.059 0.000 0.921 242 K HN 0.484 nan 8.250 nan 0.000 0.472 243 T N 2.162 116.925 114.554 0.347 0.000 2.893 243 T HA 0.352 4.702 4.350 -0.000 0.000 0.291 243 T C -1.506 173.196 174.700 0.003 0.000 1.028 243 T CA -0.756 61.471 62.100 0.211 0.000 0.995 243 T CB 1.829 70.777 68.868 0.133 0.000 1.051 243 T HN 0.322 nan 8.240 nan 0.000 0.470 244 V N 2.193 122.010 119.914 -0.162 0.000 2.409 244 V HA 0.773 4.892 4.120 -0.000 0.000 0.290 244 V C -0.245 175.660 176.094 -0.315 0.000 1.017 244 V CA -0.776 61.267 62.300 -0.428 0.000 0.841 244 V CB 0.622 32.046 31.823 -0.664 0.000 1.003 244 V HN 1.141 nan 8.190 nan 0.000 0.426 245 A N 7.005 129.631 122.820 -0.323 0.000 2.454 245 A HA 0.604 4.924 4.320 -0.000 0.000 0.260 245 A C -0.680 176.926 177.584 0.038 0.000 1.106 245 A CA -0.088 51.868 52.037 -0.135 0.000 0.780 245 A CB -0.009 18.833 19.000 -0.263 0.000 1.044 245 A HN 1.110 nan 8.150 nan 0.000 0.498 246 F N 3.063 123.035 119.950 0.036 0.000 2.500 246 F HA 0.549 5.076 4.527 -0.000 0.000 0.349 246 F C 0.373 176.280 175.800 0.179 0.000 1.127 246 F CA -0.849 57.198 58.000 0.078 0.000 0.998 246 F CB 1.041 40.033 39.000 -0.013 0.000 1.237 246 F HN 0.721 nan 8.300 nan 0.000 0.439 247 A N 5.602 128.796 122.820 0.623 0.000 2.301 247 A HA 0.448 4.768 4.320 -0.000 0.000 0.298 247 A C -0.048 177.841 177.584 0.507 0.000 1.185 247 A CA -0.433 51.836 52.037 0.386 0.000 0.830 247 A CB 0.929 19.991 19.000 0.103 0.000 1.112 247 A HN 0.838 nan 8.150 nan 0.000 0.508 248 L N 1.027 122.453 121.223 0.338 0.000 2.558 248 L HA 0.269 4.609 4.340 -0.000 0.000 0.225 248 L C 0.967 177.924 176.870 0.145 0.000 1.128 248 L CA 1.373 56.356 54.840 0.238 0.000 0.868 248 L CB -0.670 41.414 42.059 0.042 0.000 1.006 248 L HN 0.719 nan 8.230 nan 0.000 0.454 249 K N -0.825 119.709 120.400 0.223 0.000 2.477 249 K HA 0.135 4.454 4.320 -0.000 0.000 0.255 249 K C 0.563 177.186 176.600 0.037 0.000 0.952 249 K CA -0.341 55.988 56.287 0.070 0.000 0.826 249 K CB 2.289 34.778 32.500 -0.018 0.000 1.331 249 K HN -0.136 nan 8.250 nan 0.000 0.437 250 E N 2.455 122.647 120.200 -0.014 0.000 2.106 250 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 250 E C 1.561 178.084 176.600 -0.129 0.000 0.984 250 E CA 1.536 57.922 56.400 -0.024 0.000 0.806 250 E CB 0.148 29.857 29.700 0.016 0.000 0.750 250 E HN 0.586 nan 8.360 nan 0.000 0.458 251 R N -0.271 120.054 120.500 -0.291 0.000 2.127 251 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 251 R C 1.843 177.943 176.300 -0.333 0.000 1.134 251 R CA 1.771 57.628 56.100 -0.405 0.000 0.975 251 R CB -0.957 28.936 30.300 -0.678 0.000 0.865 251 R HN 0.313 nan 8.270 nan 0.000 0.447 252 W N 0.876 122.156 121.300 -0.034 0.000 2.436 252 W HA 0.096 4.755 4.660 -0.000 0.000 0.284 252 W C 1.954 178.341 176.519 -0.221 0.000 1.225 252 W CA -0.532 56.802 57.345 -0.019 0.000 1.271 252 W CB -0.116 29.324 29.460 -0.033 0.000 1.114 252 W HN -0.012 nan 8.180 nan 0.000 0.559 253 L N 0.091 121.217 121.223 -0.162 0.000 2.027 253 L HA -0.218 4.122 4.340 -0.000 0.000 0.206 253 L C 2.426 179.192 176.870 -0.173 0.000 1.074 253 L CA 1.479 56.020 54.840 -0.497 0.000 0.745 253 L CB -0.984 40.965 42.059 -0.183 0.000 0.898 253 L HN 0.004 nan 8.230 nan 0.000 0.433 254 L N -0.898 120.298 121.223 -0.046 0.000 1.989 254 L HA -0.257 4.083 4.340 -0.000 0.000 0.211 254 L C 2.591 179.468 176.870 0.012 0.000 1.071 254 L CA 1.674 56.533 54.840 0.032 0.000 0.749 254 L CB -0.620 41.461 42.059 0.037 0.000 0.890 254 L HN 0.360 nan 8.230 nan 0.000 0.431 255 E N -0.308 119.857 120.200 -0.058 0.000 2.150 255 E HA -0.179 4.170 4.350 -0.000 0.000 0.193 255 E C 1.817 178.223 176.600 -0.323 0.000 0.985 255 E CA 1.248 57.520 56.400 -0.214 0.000 0.814 255 E CB 0.161 29.664 29.700 -0.327 0.000 0.752 255 E HN 0.416 nan 8.360 nan 0.000 0.466 256 F N -1.697 118.386 119.950 0.222 0.000 2.727 256 F HA 0.142 4.669 4.527 -0.000 0.000 0.302 256 F C 1.404 177.471 175.800 0.445 0.000 1.107 256 F CA -0.208 57.965 58.000 0.289 0.000 1.277 256 F CB 0.281 39.415 39.000 0.222 0.000 1.079 256 F HN 0.013 nan 8.300 nan 0.000 0.594 257 F N 0.767 120.878 119.950 0.269 0.000 2.262 257 F HA 0.169 4.696 4.527 -0.000 0.000 0.292 257 F C -0.383 175.495 175.800 0.131 0.000 1.081 257 F CA -0.318 57.790 58.000 0.180 0.000 1.355 257 F CB -2.445 36.636 39.000 0.134 0.000 1.069 257 F HN -0.102 nan 8.300 nan 0.000 0.506 258 P HA -0.193 nan 4.420 nan 0.000 0.216 258 P C 1.165 178.554 177.300 0.149 0.000 1.154 258 P CA 1.928 65.137 63.100 0.182 0.000 0.865 258 P CB -0.173 31.605 31.700 0.131 0.000 0.789 259 N N -1.141 117.660 118.700 0.168 0.000 2.309 259 N HA -0.061 4.678 4.740 -0.000 0.000 0.182 259 N C 1.397 177.001 175.510 0.157 0.000 1.018 259 N CA 0.440 53.575 53.050 0.141 0.000 0.876 259 N CB -0.312 38.256 38.487 0.134 0.000 0.972 259 N HN 0.105 nan 8.380 nan 0.000 0.434 260 L N 0.118 121.456 121.223 0.191 0.000 2.418 260 L HA 0.031 4.371 4.340 -0.000 0.000 0.218 260 L C 1.695 178.603 176.870 0.064 0.000 1.125 260 L CA 0.443 55.365 54.840 0.137 0.000 0.835 260 L CB -0.107 42.021 42.059 0.116 0.000 0.953 260 L HN 0.221 nan 8.230 nan 0.000 0.454 261 I N -0.242 120.368 120.570 0.067 0.000 2.494 261 I HA -0.174 3.996 4.170 -0.000 0.000 0.250 261 I C 2.316 178.459 176.117 0.043 0.000 1.112 261 I CA 0.997 62.319 61.300 0.037 0.000 1.438 261 I CB 0.098 38.125 38.000 0.045 0.000 1.111 261 I HN 0.114 nan 8.210 nan 0.000 0.431 262 I N 0.659 121.262 120.570 0.056 0.000 2.252 262 I HA -0.240 3.929 4.170 -0.000 0.000 0.245 262 I C 2.622 178.766 176.117 0.046 0.000 1.102 262 I CA 1.526 62.853 61.300 0.046 0.000 1.385 262 I CB -0.315 37.712 38.000 0.046 0.000 1.064 262 I HN 0.266 nan 8.210 nan 0.000 0.414 263 S N 0.454 116.190 115.700 0.060 0.000 2.507 263 S HA 0.016 4.486 4.470 -0.000 0.000 0.235 263 S C 1.798 176.427 174.600 0.048 0.000 0.988 263 S CA 0.727 58.964 58.200 0.061 0.000 0.944 263 S CB -0.111 63.143 63.200 0.090 0.000 0.762 263 S HN 0.659 nan 8.310 nan 0.000 0.526 264 G N 0.789 109.613 108.800 0.040 0.000 2.225 264 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.254 264 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.254 264 G C 0.599 175.513 174.900 0.023 0.000 0.988 264 G CA 0.433 45.550 45.100 0.029 0.000 0.625 264 G HN 0.691 nan 8.290 nan 0.000 0.527 265 L N 1.111 122.352 121.223 0.029 0.000 2.021 265 L HA 0.147 4.487 4.340 -0.000 0.000 0.215 265 L C 1.613 178.477 176.870 -0.011 0.000 1.074 265 L CA 1.983 56.833 54.840 0.017 0.000 0.760 265 L CB -0.298 41.778 42.059 0.028 0.000 0.889 265 L HN 0.450 nan 8.230 nan 0.000 0.433 266 I N 1.226 121.777 120.570 -0.033 0.000 2.293 266 I HA -0.019 4.151 4.170 -0.000 0.000 0.299 266 I C 0.710 176.806 176.117 -0.034 0.000 1.153 266 I CA 0.081 61.335 61.300 -0.077 0.000 1.302 266 I CB -0.136 37.779 38.000 -0.142 0.000 1.460 266 I HN 0.291 nan 8.210 nan 0.000 0.552 267 D N 3.928 124.323 120.400 -0.008 0.000 2.249 267 D HA -0.096 4.544 4.640 -0.000 0.000 0.205 267 D C 0.939 177.258 176.300 0.031 0.000 0.962 267 D CA 0.566 54.577 54.000 0.019 0.000 0.860 267 D CB 0.087 40.908 40.800 0.035 0.000 0.955 267 D HN 0.589 nan 8.370 nan 0.000 0.505 268 N N -0.709 118.013 118.700 0.037 0.000 2.901 268 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 268 N C 0.728 176.334 175.510 0.159 0.000 1.044 268 N CA 0.587 53.681 53.050 0.073 0.000 0.847 268 N CB -0.410 38.102 38.487 0.043 0.000 1.127 268 N HN 0.061 nan 8.380 nan 0.000 0.562 269 Q N -2.815 117.077 119.800 0.153 0.000 2.384 269 Q HA 0.253 4.593 4.340 -0.000 0.000 0.264 269 Q C 1.486 177.570 176.000 0.140 0.000 0.825 269 Q CA 1.426 57.306 55.803 0.128 0.000 0.984 269 Q CB 0.517 29.295 28.738 0.067 0.000 1.183 269 Q HN 0.367 nan 8.270 nan 0.000 0.537 270 T N -1.246 113.406 114.554 0.164 0.000 2.980 270 T HA 0.287 4.637 4.350 -0.000 0.000 0.252 270 T C -0.394 174.453 174.700 0.245 0.000 0.962 270 T CA 0.201 62.397 62.100 0.159 0.000 0.932 270 T CB 0.618 69.536 68.868 0.082 0.000 1.188 270 T HN -0.088 nan 8.240 nan 0.000 0.500 271 V N 1.826 121.842 119.914 0.171 0.000 2.567 271 V HA 0.585 4.705 4.120 -0.000 0.000 0.298 271 V C -0.246 175.775 176.094 -0.121 0.000 1.047 271 V CA -0.815 61.508 62.300 0.038 0.000 0.880 271 V CB 1.383 33.195 31.823 -0.018 0.000 1.009 271 V HN 0.324 nan 8.190 nan 0.000 0.429 272 T N 2.991 117.314 114.554 -0.384 0.000 2.905 272 T HA 0.958 5.308 4.350 -0.000 0.000 0.283 272 T C -0.577 173.789 174.700 -0.557 0.000 1.031 272 T CA 0.197 62.016 62.100 -0.469 0.000 1.002 272 T CB 1.962 70.443 68.868 -0.645 0.000 1.200 272 T HN 1.209 nan 8.240 nan 0.000 0.560 273 A N 0.541 123.047 122.820 -0.523 0.000 2.606 273 A HA 0.792 5.112 4.320 -0.000 0.000 0.293 273 A C -0.381 176.958 177.584 -0.408 0.000 1.082 273 A CA -0.446 51.238 52.037 -0.587 0.000 0.685 273 A CB 1.731 20.189 19.000 -0.904 0.000 1.284 273 A HN 0.953 nan 8.150 nan 0.000 0.408 274 T N -1.288 113.078 114.554 -0.313 0.000 2.648 274 T HA 0.837 5.187 4.350 -0.000 0.000 0.304 274 T C -0.353 174.295 174.700 -0.086 0.000 1.312 274 T CA 0.611 62.560 62.100 -0.250 0.000 1.023 274 T CB 1.307 69.842 68.868 -0.555 0.000 1.612 274 T HN 2.697 nan 8.240 nan 0.000 0.487 275 G N 0.155 108.858 108.800 -0.161 0.000 2.336 275 G HA2 0.375 4.335 3.960 -0.000 0.000 0.300 275 G HA3 0.375 4.335 3.960 -0.000 0.000 0.300 275 G C -1.882 173.084 174.900 0.110 0.000 1.375 275 G CA -0.909 44.277 45.100 0.143 0.000 0.885 275 G HN 0.618 nan 8.290 nan 0.000 0.599 276 F N 1.427 121.496 119.950 0.199 0.000 2.404 276 F HA 0.596 5.123 4.527 -0.000 0.000 0.359 276 F C 0.936 176.795 175.800 0.099 0.000 1.134 276 F CA 0.642 58.731 58.000 0.148 0.000 1.160 276 F CB 1.320 40.407 39.000 0.145 0.000 1.186 276 F HN 0.733 nan 8.300 nan 0.000 0.526 277 A N 2.935 125.867 122.820 0.186 0.000 2.486 277 A HA 0.528 4.848 4.320 -0.000 0.000 0.300 277 A C -0.210 177.429 177.584 0.091 0.000 1.048 277 A CA -0.646 51.457 52.037 0.111 0.000 0.696 277 A CB 1.388 20.408 19.000 0.034 0.000 1.278 277 A HN 0.652 nan 8.150 nan 0.000 0.405 278 D N 0.368 120.818 120.400 0.084 0.000 2.502 278 D HA 0.067 4.707 4.640 -0.000 0.000 0.232 278 D C -0.065 176.153 176.300 -0.136 0.000 1.137 278 D CA 0.535 54.596 54.000 0.100 0.000 0.827 278 D CB 0.686 41.683 40.800 0.327 0.000 1.141 278 D HN 0.550 nan 8.370 nan 0.000 0.517 279 T N 2.963 117.217 114.554 -0.500 0.000 2.905 279 T HA -0.059 4.291 4.350 -0.000 0.000 0.299 279 T C 1.169 175.445 174.700 -0.707 0.000 1.024 279 T CA 0.098 61.552 62.100 -1.077 0.000 1.151 279 T CB 1.040 69.165 68.868 -1.238 0.000 0.987 279 T HN 0.158 nan 8.240 nan 0.000 0.535 280 D N 3.029 123.061 120.400 -0.612 0.000 2.116 280 D HA -0.209 4.431 4.640 -0.000 0.000 0.193 280 D C 1.541 177.722 176.300 -0.198 0.000 0.998 280 D CA 1.605 55.447 54.000 -0.264 0.000 0.836 280 D CB -0.513 40.228 40.800 -0.098 0.000 0.951 280 D HN 0.704 nan 8.370 nan 0.000 0.449 281 F N -0.564 119.314 119.950 -0.120 0.000 2.754 281 F HA 0.414 4.941 4.527 -0.000 0.000 0.297 281 F C 2.619 178.380 175.800 -0.066 0.000 1.122 281 F CA -0.077 57.880 58.000 -0.072 0.000 1.400 281 F CB -1.238 37.724 39.000 -0.063 0.000 1.117 281 F HN 0.014 nan 8.300 nan 0.000 0.587 282 I N 1.150 121.261 120.570 -0.766 0.000 2.442 282 I HA 0.013 4.183 4.170 -0.000 0.000 0.261 282 I C 1.343 177.447 176.117 -0.022 0.000 1.132 282 I CA 2.407 63.460 61.300 -0.412 0.000 1.412 282 I CB -2.221 35.519 38.000 -0.433 0.000 1.091 282 I HN 0.884 nan 8.210 nan 0.000 0.448 283 R N -1.839 118.672 120.500 0.017 0.000 2.858 283 R HA 0.771 5.111 4.340 -0.000 0.000 0.252 283 R C 0.311 176.642 176.300 0.052 0.000 1.063 283 R CA 0.107 56.243 56.100 0.060 0.000 0.955 283 R CB 0.108 30.431 30.300 0.037 0.000 1.259 283 R HN 0.612 nan 8.270 nan 0.000 0.477 284 R N 0.736 121.274 120.500 0.063 0.000 1.961 284 R HA 0.093 4.433 4.340 -0.000 0.000 0.056 284 R C 1.920 178.249 176.300 0.048 0.000 0.825 284 R CA 0.560 56.689 56.100 0.048 0.000 3.086 284 R CB -0.414 29.919 30.300 0.056 0.000 1.119 284 R HN 0.575 nan 8.270 nan 0.000 0.539 285 M N 1.246 120.885 119.600 0.065 0.000 3.122 285 M HA -0.295 4.185 4.480 -0.000 0.000 0.267 285 M C -0.346 175.979 176.300 0.041 0.000 0.962 285 M CA 2.042 57.377 55.300 0.058 0.000 1.010 285 M CB -0.194 32.451 32.600 0.076 0.000 1.368 285 M HN 0.131 nan 8.290 nan 0.000 0.517 286 E N -2.853 117.369 120.200 0.037 0.000 2.759 286 E HA 0.174 4.524 4.350 -0.000 0.000 0.318 286 E C -1.909 174.706 176.600 0.025 0.000 1.093 286 E CA -0.477 55.938 56.400 0.026 0.000 0.762 286 E CB 1.221 30.934 29.700 0.021 0.000 1.543 286 E HN 0.126 nan 8.360 nan 0.000 0.381 287 P HA -0.321 nan 4.420 nan 0.000 0.222 287 P C 0.993 178.301 177.300 0.014 0.000 1.141 287 P CA 2.441 65.552 63.100 0.019 0.000 0.801 287 P CB -0.654 31.055 31.700 0.015 0.000 0.749 288 K N -1.336 119.073 120.400 0.015 0.000 2.476 288 K HA 0.440 4.760 4.320 -0.000 0.000 0.196 288 K C 0.644 177.255 176.600 0.018 0.000 1.025 288 K CA 0.250 56.546 56.287 0.014 0.000 1.138 288 K CB -0.636 31.874 32.500 0.017 0.000 0.860 288 K HN 0.460 nan 8.250 nan 0.000 0.515 289 L N 2.610 123.845 121.223 0.020 0.000 2.290 289 L HA 0.241 4.581 4.340 -0.000 0.000 0.284 289 L C 0.736 177.622 176.870 0.028 0.000 1.078 289 L CA -0.636 54.219 54.840 0.026 0.000 0.815 289 L CB 1.693 43.774 42.059 0.036 0.000 1.162 289 L HN 0.449 nan 8.230 nan 0.000 0.435 290 T N 2.755 117.340 114.554 0.051 0.000 2.837 290 T HA 0.676 5.026 4.350 -0.000 0.000 0.285 290 T C -0.361 174.349 174.700 0.016 0.000 0.984 290 T CA -0.699 61.411 62.100 0.017 0.000 1.049 290 T CB 1.061 69.915 68.868 -0.022 0.000 0.947 290 T HN 0.349 nan 8.240 nan 0.000 0.472 291 L N 2.642 123.851 121.223 -0.023 0.000 2.301 291 L HA 0.617 4.957 4.340 -0.000 0.000 0.264 291 L C -0.168 176.641 176.870 -0.101 0.000 1.016 291 L CA -1.503 53.305 54.840 -0.053 0.000 0.821 291 L CB 1.965 44.012 42.059 -0.020 0.000 1.346 291 L HN 0.606 nan 8.230 nan 0.000 0.429 292 I N 1.247 121.706 120.570 -0.185 0.000 2.306 292 I HA 0.191 4.361 4.170 -0.000 0.000 0.288 292 I C 0.074 176.125 176.117 -0.109 0.000 1.036 292 I CA -0.246 60.890 61.300 -0.274 0.000 1.221 292 I CB 1.270 38.816 38.000 -0.756 0.000 1.385 292 I HN 0.617 nan 8.210 nan 0.000 0.472 293 T N 1.624 116.172 114.554 -0.009 0.000 2.845 293 T HA 0.326 4.676 4.350 -0.000 0.000 0.288 293 T C 0.430 175.221 174.700 0.152 0.000 0.980 293 T CA -0.624 61.529 62.100 0.087 0.000 1.071 293 T CB 2.244 71.151 68.868 0.065 0.000 0.941 293 T HN 0.558 nan 8.240 nan 0.000 0.487 294 Q N 1.357 121.304 119.800 0.245 0.000 2.396 294 Q HA 0.198 4.538 4.340 -0.000 0.000 0.220 294 Q C 0.350 176.477 176.000 0.212 0.000 0.900 294 Q CA -0.028 55.949 55.803 0.290 0.000 0.925 294 Q CB 0.165 29.182 28.738 0.464 0.000 1.065 294 Q HN 0.979 nan 8.270 nan 0.000 0.535 295 N N 0.445 119.251 118.700 0.178 0.000 2.725 295 N HA -0.101 4.639 4.740 -0.000 0.000 0.256 295 N C -2.194 173.342 175.510 0.044 0.000 1.087 295 N CA -0.164 52.957 53.050 0.119 0.000 0.690 295 N CB 0.242 38.793 38.487 0.108 0.000 0.891 295 N HN 0.114 nan 8.380 nan 0.000 0.553 296 P HA -0.198 nan 4.420 nan 0.000 0.219 296 P C 1.200 178.344 177.300 -0.260 0.000 1.146 296 P CA 0.952 63.801 63.100 -0.418 0.000 0.808 296 P CB -0.108 31.007 31.700 -0.975 0.000 0.779 297 F N 1.148 120.963 119.950 -0.225 0.000 2.102 297 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 297 F C 2.205 177.931 175.800 -0.124 0.000 1.105 297 F CA 1.205 59.101 58.000 -0.172 0.000 1.239 297 F CB -0.940 37.989 39.000 -0.118 0.000 0.991 297 F HN -0.230 nan 8.300 nan 0.000 0.474 298 L N 0.268 121.518 121.223 0.045 0.000 2.046 298 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 298 L C 2.157 178.969 176.870 -0.097 0.000 1.077 298 L CA 1.855 56.691 54.840 -0.008 0.000 0.747 298 L CB -0.775 41.327 42.059 0.073 0.000 0.896 298 L HN 0.250 nan 8.230 nan 0.000 0.432 299 M N -0.870 118.676 119.600 -0.090 0.000 2.117 299 M HA -0.108 4.372 4.480 -0.000 0.000 0.262 299 M C 2.143 178.354 176.300 -0.148 0.000 1.065 299 M CA 1.747 56.999 55.300 -0.079 0.000 1.114 299 M CB -1.040 31.537 32.600 -0.038 0.000 1.361 299 M HN 0.468 nan 8.290 nan 0.000 0.408 300 G N -0.122 108.528 108.800 -0.251 0.000 2.404 300 G HA2 -0.112 3.847 3.960 -0.000 0.000 0.215 300 G HA3 -0.112 3.847 3.960 -0.000 0.000 0.215 300 G C 1.630 176.339 174.900 -0.318 0.000 1.174 300 G CA 0.892 45.818 45.100 -0.291 0.000 0.780 300 G HN 0.531 nan 8.290 nan 0.000 0.537 301 A N 0.723 123.291 122.820 -0.420 0.000 1.940 301 A HA -0.003 4.316 4.320 -0.000 0.000 0.219 301 A C 2.676 180.141 177.584 -0.198 0.000 1.176 301 A CA 2.307 54.129 52.037 -0.358 0.000 0.631 301 A CB -0.535 18.228 19.000 -0.394 0.000 0.814 301 A HN 0.313 nan 8.150 nan 0.000 0.446 302 S N 0.173 115.785 115.700 -0.147 0.000 2.406 302 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 302 S C 2.295 176.846 174.600 -0.081 0.000 1.020 302 S CA 1.438 59.587 58.200 -0.085 0.000 0.965 302 S CB -0.325 62.846 63.200 -0.049 0.000 0.798 302 S HN 0.907 nan 8.310 nan 0.000 0.488 303 S N 1.935 117.576 115.700 -0.097 0.000 2.423 303 S HA 0.111 4.580 4.470 -0.000 0.000 0.231 303 S C 1.883 176.419 174.600 -0.106 0.000 1.014 303 S CA 0.716 58.866 58.200 -0.084 0.000 0.965 303 S CB -0.332 62.818 63.200 -0.083 0.000 0.785 303 S HN 0.478 nan 8.310 nan 0.000 0.495 304 A N 1.811 124.550 122.820 -0.136 0.000 1.935 304 A HA 0.106 4.426 4.320 -0.000 0.000 0.214 304 A C 2.219 179.729 177.584 -0.122 0.000 1.178 304 A CA 0.793 52.742 52.037 -0.146 0.000 0.640 304 A CB -0.433 18.462 19.000 -0.175 0.000 0.825 304 A HN 0.420 nan 8.150 nan 0.000 0.447 305 E N 0.175 120.315 120.200 -0.100 0.000 2.160 305 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 305 E C 1.846 178.409 176.600 -0.062 0.000 0.991 305 E CA 1.148 57.505 56.400 -0.071 0.000 0.810 305 E CB -0.271 29.397 29.700 -0.054 0.000 0.742 305 E HN 0.740 nan 8.360 nan 0.000 0.466 306 I N 0.183 120.715 120.570 -0.062 0.000 2.406 306 I HA -0.208 3.962 4.170 -0.000 0.000 0.249 306 I C 2.453 178.532 176.117 -0.064 0.000 1.122 306 I CA 0.534 61.806 61.300 -0.046 0.000 1.431 306 I CB -0.152 37.831 38.000 -0.029 0.000 1.087 306 I HN 0.098 nan 8.210 nan 0.000 0.424 307 M N 1.134 120.676 119.600 -0.098 0.000 2.175 307 M HA -0.116 4.364 4.480 -0.000 0.000 0.264 307 M C 1.977 178.180 176.300 -0.161 0.000 1.063 307 M CA 1.854 57.075 55.300 -0.132 0.000 1.119 307 M CB -0.487 32.014 32.600 -0.166 0.000 1.377 307 M HN 0.101 nan 8.290 nan 0.000 0.415 308 L N -0.858 120.272 121.223 -0.155 0.000 2.275 308 L HA -0.149 4.190 4.340 -0.000 0.000 0.215 308 L C 2.366 179.189 176.870 -0.078 0.000 1.119 308 L CA 0.918 55.670 54.840 -0.148 0.000 0.790 308 L CB -0.493 41.509 42.059 -0.095 0.000 0.919 308 L HN 0.329 nan 8.230 nan 0.000 0.443 309 R N -0.702 119.762 120.500 -0.059 0.000 2.090 309 R HA -0.045 4.295 4.340 -0.000 0.000 0.219 309 R C 2.214 178.499 176.300 -0.024 0.000 1.100 309 R CA 0.671 56.754 56.100 -0.029 0.000 0.991 309 R CB -0.068 30.221 30.300 -0.019 0.000 0.893 309 R HN 0.391 nan 8.270 nan 0.000 0.443 310 Q N 0.466 120.244 119.800 -0.035 0.000 2.224 310 Q HA -0.069 4.271 4.340 -0.000 0.000 0.203 310 Q C 1.999 177.983 176.000 -0.026 0.000 0.970 310 Q CA 0.951 56.740 55.803 -0.023 0.000 0.865 310 Q CB 0.104 28.826 28.738 -0.026 0.000 0.922 310 Q HN 0.344 nan 8.270 nan 0.000 0.445 311 L N -0.241 120.951 121.223 -0.053 0.000 2.131 311 L HA -0.056 4.284 4.340 -0.000 0.000 0.206 311 L C 2.426 179.305 176.870 0.016 0.000 1.087 311 L CA 0.707 55.525 54.840 -0.037 0.000 0.767 311 L CB -0.428 41.554 42.059 -0.128 0.000 0.917 311 L HN 0.173 nan 8.230 nan 0.000 0.441 312 A N -0.604 122.224 122.820 0.013 0.000 1.969 312 A HA 0.063 4.383 4.320 -0.000 0.000 0.218 312 A C 1.900 179.499 177.584 0.025 0.000 1.169 312 A CA 1.734 53.791 52.037 0.033 0.000 0.635 312 A CB -0.369 18.646 19.000 0.026 0.000 0.810 312 A HN 0.533 nan 8.150 nan 0.000 0.445 313 G N -1.638 107.172 108.800 0.016 0.000 2.977 313 G HA2 -0.086 3.873 3.960 -0.000 0.000 0.211 313 G HA3 -0.086 3.873 3.960 -0.000 0.000 0.211 313 G C -0.176 174.732 174.900 0.014 0.000 0.994 313 G CA -0.032 45.078 45.100 0.017 0.000 0.795 313 G HN 0.453 nan 8.290 nan 0.000 0.518 314 E N 1.940 122.146 120.200 0.011 0.000 2.406 314 E HA 0.439 4.789 4.350 -0.000 0.000 0.258 314 E C 0.577 177.185 176.600 0.013 0.000 1.043 314 E CA 0.595 57.001 56.400 0.010 0.000 0.929 314 E CB 0.508 30.212 29.700 0.007 0.000 0.969 314 E HN 0.505 nan 8.360 nan 0.000 0.462 315 K N 3.521 123.931 120.400 0.016 0.000 2.171 315 K HA 0.223 4.543 4.320 -0.000 0.000 0.274 315 K C -0.141 176.473 176.600 0.023 0.000 1.110 315 K CA -0.354 55.946 56.287 0.022 0.000 0.952 315 K CB -0.134 32.379 32.500 0.022 0.000 1.309 315 K HN 0.310 nan 8.250 nan 0.000 0.414 316 V N 1.384 121.313 119.914 0.026 0.000 2.924 316 V HA 0.490 4.610 4.120 -0.000 0.000 0.305 316 V C 1.187 177.301 176.094 0.034 0.000 1.073 316 V CA -0.753 61.563 62.300 0.027 0.000 1.098 316 V CB 1.188 33.027 31.823 0.028 0.000 1.000 316 V HN 0.918 nan 8.190 nan 0.000 0.484 317 A N 4.877 127.714 122.820 0.028 0.000 2.371 317 A HA 0.544 4.863 4.320 -0.000 0.000 0.257 317 A C -2.045 175.557 177.584 0.031 0.000 1.089 317 A CA -1.453 50.598 52.037 0.024 0.000 0.794 317 A CB -0.003 19.005 19.000 0.014 0.000 1.029 317 A HN 0.749 nan 8.150 nan 0.000 0.488 318 P HA 0.081 nan 4.420 nan 0.000 0.238 318 P C -0.507 176.791 177.300 -0.003 0.000 1.714 318 P CA 0.340 63.444 63.100 0.008 0.000 0.908 318 P CB -0.499 31.177 31.700 -0.041 0.000 1.893 319 E N -0.863 119.347 120.200 0.017 0.000 2.250 319 E HA 0.378 4.728 4.350 -0.000 0.000 0.269 319 E C -0.405 176.210 176.600 0.025 0.000 1.018 319 E CA -1.190 55.218 56.400 0.013 0.000 0.873 319 E CB 1.441 31.149 29.700 0.014 0.000 1.134 319 E HN -0.051 nan 8.360 nan 0.000 0.403 320 K N 1.959 122.371 120.400 0.020 0.000 2.276 320 K HA 0.193 4.513 4.320 -0.000 0.000 0.285 320 K C -0.594 176.027 176.600 0.034 0.000 1.062 320 K CA -0.323 55.983 56.287 0.030 0.000 0.918 320 K CB 1.013 33.527 32.500 0.024 0.000 1.055 320 K HN 0.551 nan 8.250 nan 0.000 0.477 321 M N 4.813 124.437 119.600 0.040 0.000 2.113 321 M HA 0.185 4.665 4.480 -0.000 0.000 0.352 321 M C -1.157 175.170 176.300 0.046 0.000 1.170 321 M CA -0.710 54.612 55.300 0.037 0.000 1.053 321 M CB 0.917 33.535 32.600 0.031 0.000 1.601 321 M HN 0.177 nan 8.290 nan 0.000 0.459 322 V N 6.878 126.821 119.914 0.048 0.000 2.370 322 V HA 0.390 4.509 4.120 -0.000 0.000 0.279 322 V C 0.063 176.195 176.094 0.063 0.000 1.029 322 V CA -0.683 61.654 62.300 0.061 0.000 0.870 322 V CB 1.267 33.128 31.823 0.063 0.000 0.984 322 V HN 0.671 nan 8.190 nan 0.000 0.451 323 I N 7.603 128.219 120.570 0.076 0.000 2.328 323 I HA 0.356 4.526 4.170 -0.000 0.000 0.287 323 I C -2.180 173.994 176.117 0.096 0.000 1.012 323 I CA -2.256 59.089 61.300 0.076 0.000 1.195 323 I CB 1.640 39.688 38.000 0.079 0.000 1.350 323 I HN 0.398 nan 8.210 nan 0.000 0.464 324 P HA 0.184 nan 4.420 nan 0.000 0.276 324 P C -0.302 177.061 177.300 0.105 0.000 1.230 324 P CA -0.249 62.909 63.100 0.097 0.000 0.776 324 P CB 1.280 33.026 31.700 0.076 0.000 0.888 325 A N 4.275 127.174 122.820 0.131 0.000 2.386 325 A HA 0.313 4.633 4.320 -0.000 0.000 0.248 325 A C 0.372 177.997 177.584 0.068 0.000 1.082 325 A CA -0.092 52.023 52.037 0.128 0.000 0.789 325 A CB 0.055 19.164 19.000 0.181 0.000 1.025 325 A HN 0.397 nan 8.150 nan 0.000 0.490 326 K N 0.713 121.141 120.400 0.046 0.000 2.182 326 K HA 0.419 4.739 4.320 -0.000 0.000 0.262 326 K C -1.342 175.246 176.600 -0.021 0.000 0.957 326 K CA -0.684 55.612 56.287 0.015 0.000 0.842 326 K CB 1.762 34.275 32.500 0.021 0.000 1.099 326 K HN 0.532 nan 8.250 nan 0.000 0.438 327 L N 4.355 125.555 121.223 -0.037 0.000 2.259 327 L HA 0.186 4.526 4.340 -0.000 0.000 0.288 327 L C -0.315 176.522 176.870 -0.056 0.000 1.051 327 L CA 0.138 54.938 54.840 -0.067 0.000 0.824 327 L CB 0.485 42.495 42.059 -0.081 0.000 1.206 327 L HN 0.472 nan 8.230 nan 0.000 0.429 328 Q N 3.045 122.815 119.800 -0.050 0.000 2.348 328 Q HA 0.526 4.866 4.340 -0.000 0.000 0.265 328 Q C -0.761 175.214 176.000 -0.042 0.000 0.998 328 Q CA -0.742 55.038 55.803 -0.038 0.000 0.831 328 Q CB 1.943 30.669 28.738 -0.021 0.000 1.251 328 Q HN 0.565 nan 8.270 nan 0.000 0.456 329 E N 0.000 120.171 120.200 -0.049 0.000 2.725 329 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 329 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 329 E CB 0.000 29.660 29.700 -0.067 0.000 0.812 329 E HN 0.000 nan 8.360 nan 0.000 0.440