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 1g67_1_A DATA FIRST_RESID 11 DATA SEQUENCE GIRMTRISRE MMKELLSVYF IMGSNNTKAD PVTVVQKALK GGATLYQFRE DATA SEQUENCE KGGDALTGEA RIKFAEKAQA ACREAGVPFI VNDDVELALN LKADGIHIGQ DATA SEQUENCE EDANAKEVRA AIGDMILGVA AHTMSEVKQA EEDGADYVGL GPIYPTETKK DATA SEQUENCE DTRAVQGVSL IEAVRRQGIS IPIVGIGGIT IDNAAPVIQA GADGVSMISA DATA SEQUENCE ISQAEDPESA ARKFREEIQT YKTGR 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 11 G C 0.000 174.909 174.900 0.014 0.000 0.946 11 G CA 0.000 45.105 45.100 0.009 0.000 0.502 12 I N -0.947 119.631 120.570 0.013 0.000 2.696 12 I HA 0.505 4.677 4.170 0.002 0.000 0.284 12 I C 0.069 176.195 176.117 0.014 0.000 1.129 12 I CA -0.364 60.946 61.300 0.016 0.000 1.410 12 I CB 0.369 38.377 38.000 0.013 0.000 1.399 12 I HN 0.482 nan 8.210 nan 0.000 0.579 13 R N 5.255 125.765 120.500 0.016 0.000 2.308 13 R HA 0.358 4.700 4.340 0.002 0.000 0.305 13 R C 0.522 176.829 176.300 0.011 0.000 1.053 13 R CA -0.618 55.491 56.100 0.014 0.000 0.957 13 R CB 1.246 31.556 30.300 0.017 0.000 1.022 13 R HN 0.629 nan 8.270 nan 0.000 0.461 14 M N 0.678 120.283 119.600 0.008 0.000 2.371 14 M HA 0.088 4.569 4.480 0.002 0.000 0.246 14 M C 0.327 176.631 176.300 0.006 0.000 1.103 14 M CA 0.443 55.747 55.300 0.006 0.000 1.010 14 M CB 0.322 32.925 32.600 0.005 0.000 1.457 14 M HN 0.531 nan 8.290 nan 0.000 0.486 15 T N 0.607 115.165 114.554 0.007 0.000 2.894 15 T HA 0.442 4.794 4.350 0.002 0.000 0.309 15 T C -0.538 174.167 174.700 0.009 0.000 1.208 15 T CA -0.688 61.417 62.100 0.007 0.000 1.016 15 T CB 1.974 70.846 68.868 0.006 0.000 1.192 15 T HN 0.049 nan 8.240 nan 0.000 0.491 16 R N 2.551 123.056 120.500 0.009 0.000 2.623 16 R HA 0.222 4.564 4.340 0.002 0.000 0.271 16 R C 0.593 176.901 176.300 0.014 0.000 1.043 16 R CA -0.229 55.877 56.100 0.011 0.000 1.083 16 R CB -0.021 30.284 30.300 0.009 0.000 0.974 16 R HN 0.726 nan 8.270 nan 0.000 0.436 17 I N 1.746 122.328 120.570 0.019 0.000 2.813 17 I HA -0.111 4.061 4.170 0.002 0.000 0.287 17 I C 0.674 176.802 176.117 0.019 0.000 1.196 17 I CA 0.399 61.711 61.300 0.020 0.000 1.421 17 I CB 0.689 38.705 38.000 0.027 0.000 1.365 17 I HN 0.713 nan 8.210 nan 0.000 0.591 18 S N 6.877 122.586 115.700 0.015 0.000 2.592 18 S HA 0.263 4.734 4.470 0.002 0.000 0.271 18 S C 1.055 175.666 174.600 0.018 0.000 1.326 18 S CA -0.524 57.684 58.200 0.014 0.000 1.024 18 S CB 1.453 64.659 63.200 0.010 0.000 0.921 18 S HN 0.763 nan 8.310 nan 0.000 0.527 19 R N 0.787 121.298 120.500 0.019 0.000 2.096 19 R HA -0.111 4.230 4.340 0.002 0.000 0.235 19 R C 2.344 178.654 176.300 0.017 0.000 1.127 19 R CA 1.641 57.755 56.100 0.023 0.000 0.968 19 R CB -0.408 29.905 30.300 0.023 0.000 0.861 19 R HN 0.926 nan 8.270 nan 0.000 0.440 20 E N 0.633 120.840 120.200 0.012 0.000 2.051 20 E HA -0.251 4.100 4.350 0.002 0.000 0.192 20 E C 1.925 178.526 176.600 0.002 0.000 0.991 20 E CA 1.352 57.757 56.400 0.008 0.000 0.799 20 E CB 0.023 29.728 29.700 0.007 0.000 0.748 20 E HN 0.059 nan 8.360 nan 0.000 0.449 21 M N 0.180 119.780 119.600 0.001 0.000 2.132 21 M HA -0.078 4.403 4.480 0.002 0.000 0.263 21 M C 2.120 178.410 176.300 -0.017 0.000 1.065 21 M CA 1.397 56.694 55.300 -0.006 0.000 1.122 21 M CB -0.259 32.339 32.600 -0.002 0.000 1.365 21 M HN 0.233 nan 8.290 nan 0.000 0.411 22 M N 0.146 119.742 119.600 -0.008 0.000 2.117 22 M HA -0.174 4.307 4.480 0.002 0.000 0.262 22 M C 1.754 178.026 176.300 -0.047 0.000 1.065 22 M CA 1.937 57.226 55.300 -0.019 0.000 1.114 22 M CB -0.380 32.238 32.600 0.031 0.000 1.361 22 M HN 0.219 nan 8.290 nan 0.000 0.408 23 K N -0.417 119.971 120.400 -0.020 0.000 2.147 23 K HA -0.153 4.168 4.320 0.002 0.000 0.205 23 K C 1.914 178.494 176.600 -0.033 0.000 1.049 23 K CA 1.598 57.873 56.287 -0.020 0.000 0.936 23 K CB -0.209 32.293 32.500 0.003 0.000 0.722 23 K HN 0.538 nan 8.250 nan 0.000 0.446 24 E N 0.794 120.975 120.200 -0.031 0.000 2.072 24 E HA -0.121 4.230 4.350 0.002 0.000 0.191 24 E C 1.974 178.540 176.600 -0.056 0.000 0.985 24 E CA 0.768 57.149 56.400 -0.031 0.000 0.801 24 E CB -0.012 29.675 29.700 -0.021 0.000 0.750 24 E HN 0.235 nan 8.360 nan 0.000 0.452 25 L N 0.674 121.844 121.223 -0.088 0.000 2.201 25 L HA -0.144 4.197 4.340 0.002 0.000 0.212 25 L C 2.226 178.968 176.870 -0.215 0.000 1.105 25 L CA 0.657 55.412 54.840 -0.141 0.000 0.775 25 L CB -0.229 41.727 42.059 -0.172 0.000 0.913 25 L HN 0.166 nan 8.230 nan 0.000 0.440 26 L N -1.264 119.834 121.223 -0.209 0.000 2.478 26 L HA -0.081 4.260 4.340 0.002 0.000 0.223 26 L C 2.520 179.347 176.870 -0.072 0.000 1.140 26 L CA 0.013 54.724 54.840 -0.214 0.000 0.842 26 L CB -0.406 41.543 42.059 -0.184 0.000 0.953 26 L HN 0.176 nan 8.230 nan 0.000 0.452 27 S N -0.108 115.565 115.700 -0.044 0.000 2.401 27 S HA -0.175 4.296 4.470 0.002 0.000 0.236 27 S C 0.956 175.566 174.600 0.017 0.000 1.058 27 S CA 1.249 59.450 58.200 0.002 0.000 1.151 27 S CB -0.152 63.050 63.200 0.002 0.000 1.049 27 S HN 0.199 nan 8.310 nan 0.000 0.432 28 V N 1.529 121.451 119.914 0.012 0.000 2.327 28 V HA 0.288 4.409 4.120 0.002 0.000 0.272 28 V C -1.300 174.842 176.094 0.080 0.000 1.019 28 V CA -0.655 61.645 62.300 0.000 0.000 0.814 28 V CB 0.886 32.714 31.823 0.008 0.000 1.040 28 V HN 0.425 nan 8.190 nan 0.000 0.440 29 Y N 5.868 126.118 120.300 -0.084 0.000 2.594 29 Y HA 0.487 5.038 4.550 0.002 0.000 0.342 29 Y C -0.526 175.380 175.900 0.010 0.000 1.010 29 Y CA -2.151 55.913 58.100 -0.059 0.000 1.270 29 Y CB 0.752 39.126 38.460 -0.144 0.000 1.125 29 Y HN 0.542 nan 8.280 nan 0.000 0.513 30 F N 6.769 126.829 119.950 0.182 0.000 2.427 30 F HA 0.516 5.045 4.527 0.002 0.000 0.352 30 F C -0.789 175.022 175.800 0.019 0.000 1.100 30 F CA -1.337 56.713 58.000 0.083 0.000 1.191 30 F CB 0.365 39.475 39.000 0.184 0.000 1.128 30 F HN 0.315 nan 8.300 nan 0.000 0.533 31 I N 7.695 127.901 120.570 -0.608 0.000 2.465 31 I HA 0.490 4.661 4.170 0.002 0.000 0.291 31 I C -0.497 175.119 176.117 -0.834 0.000 1.014 31 I CA -0.590 60.266 61.300 -0.740 0.000 1.093 31 I CB 1.870 39.529 38.000 -0.568 0.000 1.267 31 I HN 0.634 nan 8.210 nan 0.000 0.431 32 M N 3.738 122.958 119.600 -0.634 0.000 2.562 32 M HA 0.597 5.078 4.480 0.002 0.000 0.281 32 M C -1.611 174.604 176.300 -0.142 0.000 1.195 32 M CA -0.350 54.747 55.300 -0.339 0.000 0.888 32 M CB 2.624 35.030 32.600 -0.325 0.000 1.731 32 M HN 0.713 nan 8.290 nan 0.000 0.493 33 G N 0.106 108.870 108.800 -0.060 0.000 2.630 33 G HA2 0.472 4.434 3.960 0.002 0.000 0.296 33 G HA3 0.472 4.434 3.960 0.002 0.000 0.296 33 G C 0.437 175.405 174.900 0.112 0.000 1.285 33 G CA 0.002 45.102 45.100 -0.000 0.000 0.958 33 G HN 0.864 nan 8.290 nan 0.000 0.479 34 S N -1.056 114.699 115.700 0.092 0.000 2.442 34 S HA -0.163 4.308 4.470 0.002 0.000 0.236 34 S C 1.379 175.944 174.600 -0.059 0.000 1.007 34 S CA 1.450 59.583 58.200 -0.112 0.000 0.965 34 S CB -0.528 62.439 63.200 -0.388 0.000 0.773 34 S HN 0.768 nan 8.310 nan 0.000 0.504 35 N N 0.230 118.911 118.700 -0.033 0.000 2.314 35 N HA 0.165 4.906 4.740 0.002 0.000 0.200 35 N C 0.433 175.939 175.510 -0.006 0.000 1.135 35 N CA -0.039 52.996 53.050 -0.024 0.000 0.835 35 N CB -0.330 38.141 38.487 -0.027 0.000 0.989 35 N HN 0.469 nan 8.380 nan 0.000 0.478 36 N N -0.395 118.312 118.700 0.011 0.000 2.205 36 N HA 0.029 4.770 4.740 0.002 0.000 0.201 36 N C -0.652 174.894 175.510 0.060 0.000 1.128 36 N CA 0.075 53.142 53.050 0.029 0.000 0.867 36 N CB 1.056 39.558 38.487 0.025 0.000 0.996 36 N HN 0.098 nan 8.380 nan 0.000 0.503 37 T N -0.945 113.641 114.554 0.054 0.000 2.894 37 T HA 0.184 4.535 4.350 0.002 0.000 0.309 37 T C -0.325 174.396 174.700 0.035 0.000 1.208 37 T CA -0.684 61.453 62.100 0.063 0.000 1.016 37 T CB 1.813 70.742 68.868 0.102 0.000 1.192 37 T HN -0.086 nan 8.240 nan 0.000 0.491 38 K N 1.537 121.956 120.400 0.033 0.000 2.379 38 K HA 0.495 4.817 4.320 0.002 0.000 0.194 38 K C 0.798 177.409 176.600 0.018 0.000 1.031 38 K CA 0.098 56.396 56.287 0.019 0.000 1.037 38 K CB 0.022 32.532 32.500 0.018 0.000 0.824 38 K HN 0.620 nan 8.250 nan 0.000 0.516 39 A N 0.963 123.801 122.820 0.030 0.000 2.336 39 A HA 0.165 4.486 4.320 0.002 0.000 0.291 39 A C -0.872 176.728 177.584 0.027 0.000 1.266 39 A CA -0.457 51.598 52.037 0.030 0.000 0.891 39 A CB 0.266 19.290 19.000 0.041 0.000 1.366 39 A HN 0.343 nan 8.150 nan 0.000 0.507 40 D N -0.616 119.801 120.400 0.029 0.000 2.371 40 D HA 0.320 4.961 4.640 0.002 0.000 0.256 40 D C -1.758 174.576 176.300 0.057 0.000 1.193 40 D CA -1.206 52.809 54.000 0.025 0.000 0.881 40 D CB 0.875 41.693 40.800 0.029 0.000 1.143 40 D HN 0.059 nan 8.370 nan 0.000 0.473 41 P HA -0.233 nan 4.420 nan 0.000 0.214 41 P C 1.428 178.882 177.300 0.257 0.000 1.169 41 P CA 0.790 63.966 63.100 0.127 0.000 0.908 41 P CB 0.163 31.818 31.700 -0.076 0.000 0.791 42 V N -0.774 119.301 119.914 0.268 0.000 2.407 42 V HA -0.248 3.873 4.120 0.002 0.000 0.248 42 V C 2.309 178.486 176.094 0.138 0.000 1.055 42 V CA 2.543 64.990 62.300 0.246 0.000 1.049 42 V CB -1.809 30.142 31.823 0.214 0.000 0.662 42 V HN 0.222 nan 8.190 nan 0.000 0.455 43 T N -0.019 114.599 114.554 0.106 0.000 2.746 43 T HA -0.166 4.186 4.350 0.002 0.000 0.267 43 T C 1.946 176.692 174.700 0.078 0.000 1.039 43 T CA 1.642 63.786 62.100 0.072 0.000 1.142 43 T CB -0.223 68.678 68.868 0.054 0.000 0.866 43 T HN 0.305 nan 8.240 nan 0.000 0.444 44 V N 1.164 121.145 119.914 0.113 0.000 2.343 44 V HA -0.136 3.985 4.120 0.002 0.000 0.247 44 V C 2.645 178.831 176.094 0.154 0.000 1.051 44 V CA 1.235 63.612 62.300 0.128 0.000 1.036 44 V CB -0.661 31.276 31.823 0.191 0.000 0.654 44 V HN 0.319 nan 8.190 nan 0.000 0.451 45 V N -0.348 119.685 119.914 0.199 0.000 2.343 45 V HA -0.321 3.800 4.120 0.002 0.000 0.247 45 V C 2.458 178.580 176.094 0.048 0.000 1.051 45 V CA 2.054 64.448 62.300 0.157 0.000 1.036 45 V CB -0.750 31.047 31.823 -0.043 0.000 0.654 45 V HN 0.588 nan 8.190 nan 0.000 0.451 46 Q N -0.227 119.593 119.800 0.033 0.000 2.084 46 Q HA -0.237 4.104 4.340 0.002 0.000 0.202 46 Q C 2.336 178.339 176.000 0.006 0.000 0.978 46 Q CA 1.584 57.395 55.803 0.013 0.000 0.844 46 Q CB -0.222 28.527 28.738 0.018 0.000 0.898 46 Q HN 0.603 nan 8.270 nan 0.000 0.426 47 K N 0.253 120.655 120.400 0.005 0.000 2.097 47 K HA -0.067 4.255 4.320 0.002 0.000 0.205 47 K C 2.107 178.676 176.600 -0.052 0.000 1.050 47 K CA 1.020 57.297 56.287 -0.017 0.000 0.938 47 K CB -0.113 32.378 32.500 -0.014 0.000 0.718 47 K HN 0.131 nan 8.250 nan 0.000 0.442 48 A N 1.339 124.101 122.820 -0.096 0.000 1.930 48 A HA -0.111 4.211 4.320 0.002 0.000 0.217 48 A C 2.085 179.630 177.584 -0.065 0.000 1.175 48 A CA 1.186 53.104 52.037 -0.199 0.000 0.627 48 A CB -0.543 18.141 19.000 -0.527 0.000 0.815 48 A HN 0.140 nan 8.150 nan 0.000 0.443 49 L N -0.809 120.413 121.223 -0.002 0.000 2.056 49 L HA -0.149 4.193 4.340 0.002 0.000 0.207 49 L C 2.606 179.482 176.870 0.011 0.000 1.078 49 L CA 1.784 56.641 54.840 0.028 0.000 0.749 49 L CB -0.381 41.696 42.059 0.031 0.000 0.901 49 L HN 0.441 nan 8.230 nan 0.000 0.433 50 K N 0.372 120.772 120.400 -0.001 0.000 2.057 50 K HA -0.136 4.185 4.320 0.002 0.000 0.207 50 K C 2.031 178.629 176.600 -0.004 0.000 1.049 50 K CA 1.382 57.668 56.287 -0.002 0.000 0.931 50 K CB -0.265 32.233 32.500 -0.005 0.000 0.714 50 K HN 0.311 nan 8.250 nan 0.000 0.440 51 G N -0.656 108.137 108.800 -0.012 0.000 2.422 51 G HA2 -0.062 3.899 3.960 0.002 0.000 0.218 51 G HA3 -0.062 3.899 3.960 0.002 0.000 0.218 51 G C 0.918 175.821 174.900 0.005 0.000 1.140 51 G CA 0.909 46.004 45.100 -0.009 0.000 0.775 51 G HN 0.558 nan 8.290 nan 0.000 0.545 52 G N -1.844 106.962 108.800 0.010 0.000 2.456 52 G HA2 0.318 4.280 3.960 0.002 0.000 0.208 52 G HA3 0.318 4.280 3.960 0.002 0.000 0.208 52 G C 0.293 175.214 174.900 0.035 0.000 1.004 52 G CA 0.111 45.224 45.100 0.022 0.000 0.791 52 G HN 1.042 nan 8.290 nan 0.000 0.537 53 A N 0.824 123.668 122.820 0.041 0.000 2.511 53 A HA 0.567 4.888 4.320 0.002 0.000 0.242 53 A C 1.600 179.231 177.584 0.077 0.000 1.069 53 A CA 1.540 53.623 52.037 0.077 0.000 0.763 53 A CB 0.294 19.379 19.000 0.142 0.000 1.001 53 A HN 1.321 nan 8.150 nan 0.000 0.498 54 T N -0.229 114.360 114.554 0.059 0.000 3.044 54 T HA 0.419 4.770 4.350 0.002 0.000 0.250 54 T C 0.105 174.802 174.700 -0.006 0.000 1.081 54 T CA 0.371 62.483 62.100 0.018 0.000 1.040 54 T CB -0.223 68.635 68.868 -0.015 0.000 0.962 54 T HN 0.663 nan 8.240 nan 0.000 0.506 55 L N 0.249 121.488 121.223 0.026 0.000 2.556 55 L HA 0.637 4.979 4.340 0.002 0.000 0.257 55 L C -2.188 174.816 176.870 0.223 0.000 0.955 55 L CA -1.353 53.460 54.840 -0.045 0.000 0.850 55 L CB 2.310 44.066 42.059 -0.504 0.000 1.398 55 L HN 0.302 nan 8.230 nan 0.000 0.412 56 Y N 2.735 123.107 120.300 0.120 0.000 2.442 56 Y HA 0.622 5.173 4.550 0.002 0.000 0.344 56 Y C -1.149 174.824 175.900 0.122 0.000 0.976 56 Y CA -0.375 57.842 58.100 0.194 0.000 1.040 56 Y CB 1.701 40.283 38.460 0.205 0.000 1.228 56 Y HN 0.714 nan 8.280 nan 0.000 0.451 57 Q N 6.654 125.921 119.800 -0.889 0.000 2.333 57 Q HA 0.290 4.632 4.340 0.002 0.000 0.268 57 Q C -1.852 173.427 176.000 -1.202 0.000 1.007 57 Q CA -0.944 54.377 55.803 -0.803 0.000 0.810 57 Q CB 1.129 29.597 28.738 -0.451 0.000 1.264 57 Q HN 0.762 nan 8.270 nan 0.000 0.452 58 F N 4.787 124.128 119.950 -1.014 0.000 2.434 58 F HA 0.285 4.813 4.527 0.002 0.000 0.358 58 F C -0.465 175.133 175.800 -0.336 0.000 1.136 58 F CA -0.148 57.520 58.000 -0.554 0.000 1.157 58 F CB 0.383 39.149 39.000 -0.390 0.000 1.167 58 F HN 0.480 nan 8.300 nan 0.000 0.539 59 R N 5.381 125.480 120.500 -0.669 0.000 2.407 59 R HA 0.261 4.602 4.340 0.002 0.000 0.298 59 R C -1.358 174.644 176.300 -0.497 0.000 1.166 59 R CA -0.519 55.293 56.100 -0.480 0.000 1.006 59 R CB 0.647 30.735 30.300 -0.354 0.000 1.145 59 R HN 0.621 nan 8.270 nan 0.000 0.538 60 E N 5.085 124.973 120.200 -0.520 0.000 2.256 60 E HA 0.227 4.578 4.350 0.002 0.000 0.243 60 E C -1.489 175.037 176.600 -0.124 0.000 0.925 60 E CA -0.429 55.782 56.400 -0.316 0.000 0.748 60 E CB 0.538 30.030 29.700 -0.347 0.000 1.206 60 E HN 0.606 nan 8.360 nan 0.000 0.428 61 K N 1.721 122.065 120.400 -0.093 0.000 2.578 61 K HA 0.835 5.156 4.320 0.002 0.000 0.287 61 K C -0.026 176.551 176.600 -0.039 0.000 1.010 61 K CA -0.769 55.488 56.287 -0.049 0.000 0.889 61 K CB 1.106 33.576 32.500 -0.050 0.000 1.514 61 K HN 0.546 nan 8.250 nan 0.000 0.424 62 G N -0.201 108.584 108.800 -0.024 0.000 2.660 62 G HA2 0.070 4.032 3.960 0.002 0.000 0.215 62 G HA3 0.070 4.032 3.960 0.002 0.000 0.215 62 G C 0.167 175.058 174.900 -0.014 0.000 1.345 62 G CA -0.450 44.638 45.100 -0.020 0.000 0.877 62 G HN 1.087 nan 8.290 nan 0.000 0.549 63 G N -0.099 108.693 108.800 -0.013 0.000 2.562 63 G HA2 0.476 4.438 3.960 0.002 0.000 0.233 63 G HA3 0.476 4.438 3.960 0.002 0.000 0.233 63 G C 1.094 175.987 174.900 -0.012 0.000 1.266 63 G CA 1.524 46.618 45.100 -0.010 0.000 0.852 63 G HN 2.272 nan 8.290 nan 0.000 0.581 64 D N -1.535 118.860 120.400 -0.009 0.000 2.978 64 D HA -0.230 4.412 4.640 0.002 0.000 0.226 64 D C 0.579 176.870 176.300 -0.015 0.000 1.189 64 D CA 1.020 55.013 54.000 -0.011 0.000 0.810 64 D CB -1.582 39.209 40.800 -0.015 0.000 1.096 64 D HN 0.913 nan 8.370 nan 0.000 0.414 65 A N -0.040 122.774 122.820 -0.009 0.000 2.351 65 A HA 0.561 4.883 4.320 0.002 0.000 0.257 65 A C 0.855 178.449 177.584 0.017 0.000 1.087 65 A CA -0.582 51.453 52.037 -0.004 0.000 0.798 65 A CB 0.549 19.546 19.000 -0.005 0.000 1.033 65 A HN 0.303 nan 8.150 nan 0.000 0.488 66 L N 1.220 122.467 121.223 0.040 0.000 2.452 66 L HA 0.426 4.767 4.340 0.002 0.000 0.267 66 L C 1.043 177.974 176.870 0.100 0.000 1.188 66 L CA 0.030 54.913 54.840 0.071 0.000 0.821 66 L CB 0.828 42.954 42.059 0.112 0.000 1.102 66 L HN 0.996 nan 8.230 nan 0.000 0.470 67 T N -1.325 113.282 114.554 0.087 0.000 2.804 67 T HA 0.752 5.103 4.350 0.002 0.000 0.290 67 T C 0.261 175.011 174.700 0.085 0.000 1.099 67 T CA -0.159 61.993 62.100 0.086 0.000 1.011 67 T CB 1.513 70.415 68.868 0.056 0.000 1.291 67 T HN 1.023 nan 8.240 nan 0.000 0.523 68 G N 1.369 110.214 108.800 0.074 0.000 2.574 68 G HA2 -0.309 3.652 3.960 0.002 0.000 0.282 68 G HA3 -0.309 3.652 3.960 0.002 0.000 0.282 68 G C 0.705 175.650 174.900 0.075 0.000 1.257 68 G CA 0.891 46.030 45.100 0.064 0.000 0.956 68 G HN 1.380 nan 8.290 nan 0.000 0.560 69 E N 0.352 120.588 120.200 0.061 0.000 2.347 69 E HA 0.223 4.575 4.350 0.002 0.000 0.196 69 E C 2.542 179.190 176.600 0.081 0.000 1.008 69 E CA 1.533 57.970 56.400 0.061 0.000 0.852 69 E CB -0.238 29.488 29.700 0.043 0.000 0.783 69 E HN 1.055 nan 8.360 nan 0.000 0.505 70 A N 2.180 125.052 122.820 0.087 0.000 1.930 70 A HA -0.156 4.165 4.320 0.002 0.000 0.217 70 A C 2.288 179.981 177.584 0.181 0.000 1.175 70 A CA 1.453 53.554 52.037 0.106 0.000 0.627 70 A CB -0.555 18.492 19.000 0.078 0.000 0.815 70 A HN 0.256 nan 8.150 nan 0.000 0.443 71 R N -0.165 120.454 120.500 0.198 0.000 2.075 71 R HA -0.018 4.324 4.340 0.002 0.000 0.232 71 R C 1.849 178.318 176.300 0.281 0.000 1.126 71 R CA 1.549 57.840 56.100 0.318 0.000 0.963 71 R CB -0.376 30.088 30.300 0.273 0.000 0.858 71 R HN 0.520 nan 8.270 nan 0.000 0.435 72 I N 1.082 121.743 120.570 0.152 0.000 2.226 72 I HA -0.261 3.910 4.170 0.002 0.000 0.245 72 I C 2.096 178.234 176.117 0.034 0.000 1.100 72 I CA 1.104 62.440 61.300 0.061 0.000 1.374 72 I CB -0.241 37.784 38.000 0.041 0.000 1.057 72 I HN 0.100 nan 8.210 nan 0.000 0.413 73 K N 0.440 120.891 120.400 0.086 0.000 2.097 73 K HA -0.177 4.144 4.320 0.002 0.000 0.206 73 K C 2.050 178.733 176.600 0.139 0.000 1.049 73 K CA 1.398 57.734 56.287 0.081 0.000 0.933 73 K CB -0.683 31.871 32.500 0.089 0.000 0.717 73 K HN 0.240 nan 8.250 nan 0.000 0.442 74 F N 1.864 121.850 119.950 0.060 0.000 2.146 74 F HA -0.083 4.446 4.527 0.002 0.000 0.298 74 F C 2.083 177.917 175.800 0.056 0.000 1.096 74 F CA 1.040 59.111 58.000 0.119 0.000 1.275 74 F CB -0.650 38.492 39.000 0.237 0.000 1.008 74 F HN -0.013 nan 8.300 nan 0.000 0.480 75 A N 0.394 123.012 122.820 -0.337 0.000 1.902 75 A HA -0.221 4.101 4.320 0.002 0.000 0.217 75 A C 2.317 179.586 177.584 -0.526 0.000 1.181 75 A CA 1.750 53.254 52.037 -0.889 0.000 0.623 75 A CB -1.017 17.411 19.000 -0.953 0.000 0.818 75 A HN 0.518 nan 8.150 nan 0.000 0.443 76 E N 0.641 120.656 120.200 -0.308 0.000 2.110 76 E HA -0.213 4.139 4.350 0.002 0.000 0.193 76 E C 1.806 178.265 176.600 -0.236 0.000 0.988 76 E CA 1.616 57.857 56.400 -0.265 0.000 0.804 76 E CB -0.242 29.373 29.700 -0.141 0.000 0.745 76 E HN 0.665 nan 8.360 nan 0.000 0.458 77 K N 0.101 120.421 120.400 -0.133 0.000 2.097 77 K HA -0.020 4.301 4.320 0.002 0.000 0.205 77 K C 2.237 178.769 176.600 -0.113 0.000 1.050 77 K CA 1.043 57.292 56.287 -0.064 0.000 0.938 77 K CB -0.124 32.420 32.500 0.074 0.000 0.718 77 K HN 0.130 nan 8.250 nan 0.000 0.442 78 A N 1.317 124.028 122.820 -0.181 0.000 1.930 78 A HA -0.221 4.100 4.320 0.002 0.000 0.217 78 A C 2.110 179.555 177.584 -0.232 0.000 1.175 78 A CA 1.332 53.280 52.037 -0.149 0.000 0.627 78 A CB -0.432 18.540 19.000 -0.047 0.000 0.815 78 A HN 0.339 nan 8.150 nan 0.000 0.443 79 Q N -0.559 118.879 119.800 -0.604 0.000 2.119 79 Q HA -0.088 4.253 4.340 0.002 0.000 0.201 79 Q C 2.139 177.900 176.000 -0.399 0.000 0.972 79 Q CA 1.355 56.597 55.803 -0.935 0.000 0.847 79 Q CB -0.310 27.620 28.738 -1.346 0.000 0.903 79 Q HN 0.606 nan 8.270 nan 0.000 0.433 80 A N 0.651 123.303 122.820 -0.280 0.000 1.933 80 A HA -0.088 4.233 4.320 0.002 0.000 0.218 80 A C 2.250 179.771 177.584 -0.105 0.000 1.175 80 A CA 1.524 53.466 52.037 -0.159 0.000 0.628 80 A CB -0.851 18.078 19.000 -0.118 0.000 0.814 80 A HN 0.537 nan 8.150 nan 0.000 0.444 81 A N -1.054 121.707 122.820 -0.098 0.000 1.933 81 A HA -0.156 4.165 4.320 0.002 0.000 0.218 81 A C 2.278 179.837 177.584 -0.041 0.000 1.175 81 A CA 1.643 53.645 52.037 -0.059 0.000 0.628 81 A CB -1.206 17.759 19.000 -0.059 0.000 0.814 81 A HN 0.589 nan 8.150 nan 0.000 0.444 82 C N -1.150 118.127 119.300 -0.038 0.000 2.446 82 C HA -0.043 4.418 4.460 0.002 0.000 0.277 82 C C 2.809 177.807 174.990 0.013 0.000 1.275 82 C CA 1.130 60.169 59.018 0.033 0.000 1.727 82 C CB -1.231 26.598 27.740 0.149 0.000 2.010 82 C HN 0.747 nan 8.230 nan 0.000 0.486 83 R N 1.365 121.847 120.500 -0.030 0.000 2.081 83 R HA -0.194 4.147 4.340 0.002 0.000 0.235 83 R C 2.068 178.358 176.300 -0.016 0.000 1.131 83 R CA 2.204 58.288 56.100 -0.027 0.000 0.960 83 R CB -0.404 29.863 30.300 -0.055 0.000 0.856 83 R HN 0.503 nan 8.270 nan 0.000 0.436 84 E N 0.371 120.558 120.200 -0.022 0.000 2.110 84 E HA -0.122 4.229 4.350 0.002 0.000 0.193 84 E C 1.434 178.032 176.600 -0.004 0.000 0.988 84 E CA 1.761 58.153 56.400 -0.014 0.000 0.804 84 E CB -0.133 29.557 29.700 -0.017 0.000 0.745 84 E HN 0.482 nan 8.360 nan 0.000 0.458 85 A N -0.646 122.176 122.820 0.003 0.000 2.218 85 A HA 0.378 4.699 4.320 0.002 0.000 0.209 85 A C 1.675 179.269 177.584 0.018 0.000 1.168 85 A CA 0.737 52.781 52.037 0.012 0.000 0.804 85 A CB -0.535 18.477 19.000 0.021 0.000 0.834 85 A HN 0.509 nan 8.150 nan 0.000 0.482 86 G N -0.985 107.826 108.800 0.018 0.000 2.198 86 G HA2 -0.143 3.818 3.960 0.002 0.000 0.257 86 G HA3 -0.143 3.818 3.960 0.002 0.000 0.257 86 G C -0.073 174.846 174.900 0.031 0.000 1.042 86 G CA 0.303 45.414 45.100 0.019 0.000 0.791 86 G HN 0.872 nan 8.290 nan 0.000 0.502 87 V N 0.396 120.341 119.914 0.051 0.000 2.555 87 V HA 0.557 4.678 4.120 0.002 0.000 0.302 87 V C -1.786 174.371 176.094 0.107 0.000 1.038 87 V CA -1.851 60.492 62.300 0.072 0.000 0.887 87 V CB 2.219 34.101 31.823 0.097 0.000 0.991 87 V HN 0.121 nan 8.190 nan 0.000 0.434 88 P HA 0.173 nan 4.420 nan 0.000 0.269 88 P C -1.126 176.308 177.300 0.223 0.000 1.209 88 P CA -0.025 63.146 63.100 0.118 0.000 0.776 88 P CB 0.306 32.030 31.700 0.040 0.000 0.876 89 F N 4.074 124.072 119.950 0.080 0.000 2.402 89 F HA 0.449 4.977 4.527 0.002 0.000 0.355 89 F C -0.959 174.895 175.800 0.090 0.000 1.123 89 F CA -0.764 57.316 58.000 0.133 0.000 1.021 89 F CB 0.477 39.541 39.000 0.106 0.000 1.160 89 F HN 0.057 nan 8.300 nan 0.000 0.451 90 I N 7.059 127.432 120.570 -0.328 0.000 2.412 90 I HA 0.384 4.555 4.170 0.002 0.000 0.296 90 I C -0.513 175.328 176.117 -0.460 0.000 0.987 90 I CA -1.013 60.140 61.300 -0.245 0.000 1.180 90 I CB 1.473 39.468 38.000 -0.009 0.000 1.340 90 I HN 0.237 nan 8.210 nan 0.000 0.455 91 V N 5.326 125.098 119.914 -0.237 0.000 2.472 91 V HA 0.308 4.430 4.120 0.002 0.000 0.290 91 V C 0.148 176.230 176.094 -0.019 0.000 1.037 91 V CA -0.765 61.454 62.300 -0.134 0.000 0.908 91 V CB 1.869 33.685 31.823 -0.012 0.000 0.985 91 V HN 0.753 nan 8.190 nan 0.000 0.454 92 N N 3.463 122.154 118.700 -0.015 0.000 2.479 92 N HA 0.268 5.009 4.740 0.002 0.000 0.285 92 N C 0.433 175.958 175.510 0.026 0.000 1.075 92 N CA 0.212 53.269 53.050 0.010 0.000 0.967 92 N CB 0.918 39.364 38.487 -0.070 0.000 1.137 92 N HN 0.716 nan 8.380 nan 0.000 0.472 93 D N -0.249 120.169 120.400 0.030 0.000 3.737 93 D HA -0.267 4.375 4.640 0.002 0.000 0.202 93 D C -0.580 175.731 176.300 0.017 0.000 1.425 93 D CA 1.532 55.541 54.000 0.014 0.000 2.310 93 D CB -1.015 39.791 40.800 0.010 0.000 1.268 93 D HN 0.672 nan 8.370 nan 0.000 0.410 94 D N 1.340 121.764 120.400 0.040 0.000 2.398 94 D HA 0.174 4.816 4.640 0.002 0.000 0.250 94 D C 1.497 177.822 176.300 0.040 0.000 1.287 94 D CA 0.056 54.084 54.000 0.048 0.000 0.992 94 D CB 0.627 41.477 40.800 0.082 0.000 1.071 94 D HN 0.031 nan 8.370 nan 0.000 0.514 95 V N 3.430 123.357 119.914 0.022 0.000 2.343 95 V HA -0.246 3.875 4.120 0.002 0.000 0.247 95 V C 2.360 178.469 176.094 0.025 0.000 1.051 95 V CA 1.641 63.951 62.300 0.017 0.000 1.036 95 V CB -0.398 31.427 31.823 0.003 0.000 0.654 95 V HN 0.459 nan 8.190 nan 0.000 0.451 96 E N 0.451 120.667 120.200 0.026 0.000 2.085 96 E HA -0.241 4.110 4.350 0.002 0.000 0.194 96 E C 1.944 178.565 176.600 0.035 0.000 0.994 96 E CA 1.467 57.883 56.400 0.027 0.000 0.801 96 E CB -0.448 29.267 29.700 0.025 0.000 0.743 96 E HN 0.429 nan 8.360 nan 0.000 0.453 97 L N 0.142 121.393 121.223 0.047 0.000 2.056 97 L HA 0.009 4.350 4.340 0.002 0.000 0.207 97 L C 2.182 179.088 176.870 0.061 0.000 1.078 97 L CA 2.137 57.010 54.840 0.056 0.000 0.749 97 L CB -0.984 41.124 42.059 0.082 0.000 0.901 97 L HN 0.197 nan 8.230 nan 0.000 0.433 98 A N -0.536 122.324 122.820 0.066 0.000 1.908 98 A HA -0.183 4.139 4.320 0.002 0.000 0.218 98 A C 2.255 179.877 177.584 0.063 0.000 1.181 98 A CA 2.099 54.181 52.037 0.076 0.000 0.627 98 A CB -0.868 18.166 19.000 0.056 0.000 0.818 98 A HN 0.501 nan 8.150 nan 0.000 0.445 99 L N -0.709 120.539 121.223 0.041 0.000 2.027 99 L HA -0.183 4.158 4.340 0.002 0.000 0.206 99 L C 2.338 179.223 176.870 0.025 0.000 1.074 99 L CA 1.603 56.461 54.840 0.030 0.000 0.745 99 L CB -0.666 41.405 42.059 0.021 0.000 0.898 99 L HN 0.484 nan 8.230 nan 0.000 0.433 100 N N -0.056 118.658 118.700 0.023 0.000 2.223 100 N HA -0.156 4.586 4.740 0.002 0.000 0.185 100 N C 1.686 177.198 175.510 0.004 0.000 1.016 100 N CA 0.887 53.945 53.050 0.013 0.000 0.863 100 N CB -0.001 38.494 38.487 0.014 0.000 0.983 100 N HN 0.295 nan 8.380 nan 0.000 0.429 101 L N 0.491 121.722 121.223 0.012 0.000 2.567 101 L HA 0.149 4.490 4.340 0.002 0.000 0.225 101 L C 0.071 176.938 176.870 -0.005 0.000 1.119 101 L CA 0.158 54.991 54.840 -0.012 0.000 0.871 101 L CB 0.072 42.128 42.059 -0.005 0.000 1.036 101 L HN 0.048 nan 8.230 nan 0.000 0.459 102 K N 0.135 120.550 120.400 0.025 0.000 3.162 102 K HA -0.157 4.164 4.320 0.002 0.000 0.268 102 K C 0.293 176.934 176.600 0.068 0.000 1.062 102 K CA 0.278 56.584 56.287 0.030 0.000 0.769 102 K CB -1.603 30.900 32.500 0.004 0.000 1.274 102 K HN 0.350 nan 8.250 nan 0.000 0.478 103 A N 0.619 123.518 122.820 0.132 0.000 2.386 103 A HA 0.091 4.412 4.320 0.002 0.000 0.246 103 A C 1.105 178.787 177.584 0.164 0.000 1.089 103 A CA 0.066 52.256 52.037 0.255 0.000 0.790 103 A CB 0.261 19.435 19.000 0.291 0.000 1.042 103 A HN 0.312 nan 8.150 nan 0.000 0.497 104 D N -0.088 120.423 120.400 0.185 0.000 2.323 104 D HA 0.231 4.873 4.640 0.002 0.000 0.209 104 D C 0.806 177.156 176.300 0.083 0.000 0.973 104 D CA 1.572 55.640 54.000 0.112 0.000 0.874 104 D CB 0.361 41.228 40.800 0.113 0.000 0.930 104 D HN 0.723 nan 8.370 nan 0.000 0.521 105 G N 0.145 108.993 108.800 0.081 0.000 2.550 105 G HA2 0.470 4.431 3.960 0.002 0.000 0.293 105 G HA3 0.470 4.431 3.960 0.002 0.000 0.293 105 G C -2.071 172.861 174.900 0.053 0.000 1.402 105 G CA -0.625 44.517 45.100 0.069 0.000 0.784 105 G HN 0.034 nan 8.290 nan 0.000 0.482 106 I N -0.751 119.852 120.570 0.054 0.000 2.686 106 I HA 0.757 4.928 4.170 0.002 0.000 0.295 106 I C -1.365 174.779 176.117 0.044 0.000 1.114 106 I CA -0.925 60.397 61.300 0.037 0.000 1.038 106 I CB 2.310 40.313 38.000 0.005 0.000 1.238 106 I HN 0.720 nan 8.210 nan 0.000 0.420 107 H N 6.916 125.979 119.070 -0.012 0.000 2.489 107 H HA 0.813 5.370 4.556 0.002 0.000 0.343 107 H C -1.068 174.228 175.328 -0.053 0.000 1.086 107 H CA -0.549 55.483 56.048 -0.027 0.000 1.198 107 H CB 1.270 31.058 29.762 0.043 0.000 1.490 107 H HN 0.590 nan 8.280 nan 0.000 0.504 108 I N 1.829 122.071 120.570 -0.547 0.000 2.934 108 I HA 0.848 5.019 4.170 0.002 0.000 0.306 108 I C -0.303 175.629 176.117 -0.308 0.000 1.110 108 I CA -1.155 59.977 61.300 -0.281 0.000 1.019 108 I CB 2.384 40.272 38.000 -0.186 0.000 1.227 108 I HN 0.674 nan 8.210 nan 0.000 0.434 109 G N 1.572 110.300 108.800 -0.120 0.000 2.820 109 G HA2 0.305 4.267 3.960 0.002 0.000 0.291 109 G HA3 0.305 4.267 3.960 0.002 0.000 0.291 109 G C -0.007 174.857 174.900 -0.060 0.000 1.323 109 G CA -0.375 44.686 45.100 -0.066 0.000 1.055 109 G HN 0.634 nan 8.290 nan 0.000 0.520 110 Q N -0.667 119.112 119.800 -0.036 0.000 2.291 110 Q HA -0.060 4.281 4.340 0.002 0.000 0.206 110 Q C 1.323 177.305 176.000 -0.031 0.000 0.976 110 Q CA 1.109 56.892 55.803 -0.032 0.000 0.875 110 Q CB 0.171 28.897 28.738 -0.019 0.000 0.927 110 Q HN 0.606 nan 8.270 nan 0.000 0.450 111 E N 0.233 120.416 120.200 -0.028 0.000 2.476 111 E HA 0.079 4.430 4.350 0.002 0.000 0.196 111 E C -0.253 176.332 176.600 -0.025 0.000 1.029 111 E CA -0.011 56.374 56.400 -0.025 0.000 0.896 111 E CB 0.416 30.103 29.700 -0.023 0.000 1.012 111 E HN 0.213 nan 8.360 nan 0.000 0.475 112 D N 0.045 120.425 120.400 -0.032 0.000 2.560 112 D HA 0.413 5.054 4.640 0.002 0.000 0.277 112 D C 0.242 176.521 176.300 -0.035 0.000 1.194 112 D CA -0.678 53.303 54.000 -0.032 0.000 1.092 112 D CB 0.360 41.137 40.800 -0.039 0.000 1.169 112 D HN 0.046 nan 8.370 nan 0.000 0.607 113 A N 0.299 123.098 122.820 -0.035 0.000 2.520 113 A HA 0.035 4.357 4.320 0.002 0.000 0.235 113 A C 0.434 177.992 177.584 -0.044 0.000 1.065 113 A CA 0.066 52.083 52.037 -0.033 0.000 0.764 113 A CB -0.490 18.493 19.000 -0.029 0.000 1.002 113 A HN 0.512 nan 8.150 nan 0.000 0.502 114 N N 1.126 119.803 118.700 -0.037 0.000 2.458 114 N HA 0.279 5.021 4.740 0.002 0.000 0.258 114 N C 1.148 176.628 175.510 -0.050 0.000 1.219 114 N CA 0.671 53.697 53.050 -0.041 0.000 0.902 114 N CB 0.817 39.285 38.487 -0.032 0.000 1.076 114 N HN 0.663 nan 8.380 nan 0.000 0.455 115 A N 4.387 127.169 122.820 -0.062 0.000 1.908 115 A HA -0.243 4.079 4.320 0.002 0.000 0.218 115 A C 1.915 179.465 177.584 -0.056 0.000 1.181 115 A CA 1.889 53.882 52.037 -0.073 0.000 0.627 115 A CB -0.657 18.291 19.000 -0.087 0.000 0.818 115 A HN 0.912 nan 8.150 nan 0.000 0.445 116 K N -0.623 119.751 120.400 -0.043 0.000 2.148 116 K HA -0.155 4.166 4.320 0.002 0.000 0.204 116 K C 1.736 178.318 176.600 -0.029 0.000 1.050 116 K CA 1.647 57.914 56.287 -0.034 0.000 0.942 116 K CB -0.198 32.285 32.500 -0.027 0.000 0.724 116 K HN 0.322 nan 8.250 nan 0.000 0.446 117 E N 1.473 121.655 120.200 -0.029 0.000 2.072 117 E HA -0.093 4.259 4.350 0.002 0.000 0.191 117 E C 1.932 178.517 176.600 -0.025 0.000 0.985 117 E CA 1.031 57.417 56.400 -0.024 0.000 0.801 117 E CB -0.044 29.643 29.700 -0.022 0.000 0.750 117 E HN 0.174 nan 8.360 nan 0.000 0.452 118 V N 0.759 120.653 119.914 -0.034 0.000 2.358 118 V HA -0.206 3.916 4.120 0.002 0.000 0.246 118 V C 2.447 178.522 176.094 -0.031 0.000 1.047 118 V CA 1.876 64.155 62.300 -0.034 0.000 1.035 118 V CB -0.574 31.218 31.823 -0.051 0.000 0.658 118 V HN 0.200 nan 8.190 nan 0.000 0.452 119 R N 1.610 122.088 120.500 -0.036 0.000 2.105 119 R HA -0.113 4.228 4.340 0.002 0.000 0.239 119 R C 2.037 178.325 176.300 -0.019 0.000 1.135 119 R CA 2.031 58.113 56.100 -0.030 0.000 0.967 119 R CB -1.000 29.281 30.300 -0.033 0.000 0.861 119 R HN 0.432 nan 8.270 nan 0.000 0.442 120 A N -0.203 122.607 122.820 -0.018 0.000 2.015 120 A HA 0.112 4.433 4.320 0.002 0.000 0.219 120 A C 2.222 179.800 177.584 -0.009 0.000 1.163 120 A CA 1.438 53.468 52.037 -0.012 0.000 0.646 120 A CB -0.657 18.336 19.000 -0.012 0.000 0.806 120 A HN 0.476 nan 8.150 nan 0.000 0.448 121 A N -0.043 122.771 122.820 -0.010 0.000 2.132 121 A HA 0.240 4.562 4.320 0.002 0.000 0.213 121 A C 1.791 179.373 177.584 -0.002 0.000 1.154 121 A CA 0.975 53.009 52.037 -0.006 0.000 0.753 121 A CB -0.471 18.525 19.000 -0.006 0.000 0.826 121 A HN 0.926 nan 8.150 nan 0.000 0.469 122 I N -5.082 115.485 120.570 -0.004 0.000 4.018 122 I HA 0.490 4.661 4.170 0.002 0.000 0.337 122 I C 1.086 177.205 176.117 0.003 0.000 1.327 122 I CA 0.306 61.607 61.300 0.002 0.000 1.100 122 I CB -0.185 37.816 38.000 0.001 0.000 1.025 122 I HN 0.312 nan 8.210 nan 0.000 0.396 123 G N 2.829 111.629 108.800 0.000 0.000 2.591 123 G HA2 -0.330 3.631 3.960 0.002 0.000 0.298 123 G HA3 -0.330 3.631 3.960 0.002 0.000 0.298 123 G C 0.129 175.031 174.900 0.002 0.000 1.195 123 G CA 0.692 45.793 45.100 0.002 0.000 0.989 123 G HN 0.471 nan 8.290 nan 0.000 0.551 124 D N 1.304 121.708 120.400 0.006 0.000 2.427 124 D HA 0.219 4.861 4.640 0.002 0.000 0.224 124 D C 1.306 177.615 176.300 0.014 0.000 1.157 124 D CA -0.030 53.975 54.000 0.008 0.000 0.828 124 D CB 0.023 40.829 40.800 0.009 0.000 0.974 124 D HN 0.471 nan 8.370 nan 0.000 0.498 125 M N 0.727 120.337 119.600 0.016 0.000 2.240 125 M HA 0.076 4.557 4.480 0.002 0.000 0.317 125 M C 0.022 176.339 176.300 0.028 0.000 1.087 125 M CA 0.070 55.386 55.300 0.025 0.000 1.176 125 M CB 0.892 33.508 32.600 0.026 0.000 1.439 125 M HN -0.176 nan 8.290 nan 0.000 0.452 126 I N 3.935 124.533 120.570 0.046 0.000 2.618 126 I HA 0.011 4.182 4.170 0.002 0.000 0.284 126 I C -0.574 175.573 176.117 0.050 0.000 1.146 126 I CA -0.160 61.182 61.300 0.069 0.000 1.425 126 I CB 0.505 38.569 38.000 0.107 0.000 1.383 126 I HN 0.491 nan 8.210 nan 0.000 0.562 127 L N 7.080 128.304 121.223 0.001 0.000 2.376 127 L HA 0.712 5.054 4.340 0.002 0.000 0.275 127 L C -0.170 176.498 176.870 -0.337 0.000 0.987 127 L CA 0.067 54.841 54.840 -0.110 0.000 0.828 127 L CB 1.485 43.480 42.059 -0.108 0.000 1.249 127 L HN 0.536 nan 8.230 nan 0.000 0.409 128 G N 4.120 112.593 108.800 -0.545 0.000 2.416 128 G HA2 0.649 4.611 3.960 0.002 0.000 0.329 128 G HA3 0.649 4.611 3.960 0.002 0.000 0.329 128 G C -1.672 172.695 174.900 -0.888 0.000 1.173 128 G CA -0.521 43.806 45.100 -1.289 0.000 0.929 128 G HN 0.494 nan 8.290 nan 0.000 0.475 129 V N 1.085 120.586 119.914 -0.688 0.000 2.577 129 V HA 0.671 4.792 4.120 0.002 0.000 0.303 129 V C 0.452 176.417 176.094 -0.216 0.000 1.042 129 V CA -0.981 61.037 62.300 -0.470 0.000 0.872 129 V CB 1.499 33.160 31.823 -0.271 0.000 0.998 129 V HN 1.128 nan 8.190 nan 0.000 0.423 130 A N 3.666 126.405 122.820 -0.136 0.000 2.409 130 A HA 0.851 5.173 4.320 0.002 0.000 0.262 130 A C 0.270 177.873 177.584 0.031 0.000 1.113 130 A CA 0.306 52.394 52.037 0.084 0.000 0.790 130 A CB 0.486 19.585 19.000 0.166 0.000 1.046 130 A HN 1.537 nan 8.150 nan 0.000 0.496 131 A N 1.433 124.287 122.820 0.057 0.000 2.475 131 A HA 0.665 4.986 4.320 0.002 0.000 0.301 131 A C -0.026 177.611 177.584 0.089 0.000 1.059 131 A CA -0.346 51.722 52.037 0.051 0.000 0.710 131 A CB 0.964 19.976 19.000 0.019 0.000 1.288 131 A HN 1.044 nan 8.150 nan 0.000 0.408 132 H N 1.091 120.157 119.070 -0.006 0.000 3.360 132 H HA 0.216 4.774 4.556 0.003 0.000 0.262 132 H C -0.003 175.319 175.328 -0.010 0.000 1.149 132 H CA 1.389 57.432 56.048 -0.008 0.000 1.181 132 H CB 0.820 30.576 29.762 -0.010 0.000 1.564 132 H HN 0.847 nan 8.280 nan 0.000 0.565 133 T N -2.962 111.618 114.554 0.043 0.000 2.883 133 T HA 0.231 4.582 4.350 0.002 0.000 0.296 133 T C 1.050 175.746 174.700 -0.007 0.000 1.117 133 T CA -0.724 61.384 62.100 0.013 0.000 1.006 133 T CB 2.053 70.957 68.868 0.059 0.000 1.191 133 T HN -0.026 nan 8.240 nan 0.000 0.508 134 M N 1.638 121.230 119.600 -0.013 0.000 2.117 134 M HA 0.012 4.494 4.480 0.002 0.000 0.262 134 M C 2.211 178.508 176.300 -0.005 0.000 1.065 134 M CA 1.965 57.257 55.300 -0.012 0.000 1.114 134 M CB -1.310 31.283 32.600 -0.012 0.000 1.361 134 M HN 0.728 nan 8.290 nan 0.000 0.408 135 S N 0.237 115.937 115.700 0.000 0.000 2.370 135 S HA -0.178 4.294 4.470 0.002 0.000 0.226 135 S C 1.807 176.406 174.600 -0.002 0.000 1.033 135 S CA 1.693 59.893 58.200 -0.000 0.000 1.011 135 S CB -0.459 62.743 63.200 0.003 0.000 0.852 135 S HN 0.605 nan 8.310 nan 0.000 0.457 136 E N 0.375 120.577 120.200 0.003 0.000 2.106 136 E HA -0.084 4.267 4.350 0.002 0.000 0.192 136 E C 2.086 178.681 176.600 -0.009 0.000 0.984 136 E CA 0.954 57.354 56.400 -0.000 0.000 0.806 136 E CB -0.141 29.568 29.700 0.015 0.000 0.750 136 E HN 0.253 nan 8.360 nan 0.000 0.458 137 V N 1.612 121.523 119.914 -0.006 0.000 2.295 137 V HA -0.267 3.854 4.120 0.002 0.000 0.246 137 V C 2.081 178.168 176.094 -0.012 0.000 1.049 137 V CA 1.759 64.053 62.300 -0.009 0.000 1.024 137 V CB -0.344 31.475 31.823 -0.006 0.000 0.648 137 V HN 0.191 nan 8.190 nan 0.000 0.447 138 K N -0.309 120.085 120.400 -0.010 0.000 2.097 138 K HA -0.250 4.071 4.320 0.002 0.000 0.206 138 K C 2.266 178.857 176.600 -0.014 0.000 1.049 138 K CA 1.610 57.892 56.287 -0.010 0.000 0.933 138 K CB -0.191 32.304 32.500 -0.008 0.000 0.717 138 K HN 0.325 nan 8.250 nan 0.000 0.442 139 Q N 0.975 120.766 119.800 -0.016 0.000 2.119 139 Q HA -0.068 4.273 4.340 0.002 0.000 0.201 139 Q C 1.836 177.818 176.000 -0.030 0.000 0.972 139 Q CA 1.714 57.505 55.803 -0.021 0.000 0.847 139 Q CB -0.207 28.518 28.738 -0.020 0.000 0.903 139 Q HN 0.299 nan 8.270 nan 0.000 0.433 140 A N 0.292 123.090 122.820 -0.036 0.000 1.902 140 A HA -0.227 4.095 4.320 0.002 0.000 0.217 140 A C 2.047 179.602 177.584 -0.048 0.000 1.181 140 A CA 1.686 53.691 52.037 -0.055 0.000 0.623 140 A CB -0.727 18.234 19.000 -0.065 0.000 0.818 140 A HN 0.587 nan 8.150 nan 0.000 0.443 141 E N -0.177 120.004 120.200 -0.032 0.000 2.077 141 E HA -0.220 4.132 4.350 0.002 0.000 0.193 141 E C 1.913 178.499 176.600 -0.022 0.000 0.989 141 E CA 1.359 57.745 56.400 -0.023 0.000 0.800 141 E CB -0.135 29.558 29.700 -0.011 0.000 0.746 141 E HN 0.744 nan 8.360 nan 0.000 0.452 142 E N 0.219 120.407 120.200 -0.021 0.000 2.153 142 E HA -0.178 4.173 4.350 0.002 0.000 0.194 142 E C 1.529 178.115 176.600 -0.023 0.000 0.988 142 E CA 1.097 57.486 56.400 -0.019 0.000 0.811 142 E CB 0.027 29.717 29.700 -0.016 0.000 0.746 142 E HN 0.299 nan 8.360 nan 0.000 0.466 143 D N -0.824 119.557 120.400 -0.031 0.000 2.347 143 D HA -0.014 4.628 4.640 0.002 0.000 0.215 143 D C 1.122 177.399 176.300 -0.038 0.000 0.976 143 D CA 1.041 55.020 54.000 -0.036 0.000 0.884 143 D CB 0.645 41.417 40.800 -0.046 0.000 0.915 143 D HN 0.341 nan 8.370 nan 0.000 0.526 144 G N 0.171 108.948 108.800 -0.037 0.000 2.141 144 G HA2 -0.095 3.866 3.960 0.002 0.000 0.164 144 G HA3 -0.095 3.866 3.960 0.002 0.000 0.164 144 G C 0.400 175.271 174.900 -0.048 0.000 1.009 144 G CA -0.004 45.075 45.100 -0.035 0.000 0.677 144 G HN 0.545 nan 8.290 nan 0.000 0.508 145 A N -0.103 122.676 122.820 -0.067 0.000 2.407 145 A HA 0.580 4.901 4.320 0.002 0.000 0.248 145 A C 1.100 178.647 177.584 -0.062 0.000 1.082 145 A CA 0.689 52.663 52.037 -0.104 0.000 0.785 145 A CB 0.395 19.307 19.000 -0.148 0.000 1.020 145 A HN 0.172 nan 8.150 nan 0.000 0.489 146 D N -0.909 119.456 120.400 -0.058 0.000 2.327 146 D HA 0.152 4.794 4.640 0.002 0.000 0.205 146 D C -0.259 176.122 176.300 0.135 0.000 0.989 146 D CA 1.514 55.539 54.000 0.042 0.000 0.873 146 D CB 0.194 41.046 40.800 0.088 0.000 0.955 146 D HN 0.662 nan 8.370 nan 0.000 0.515 147 Y N -1.081 119.231 120.300 0.020 0.000 2.656 147 Y HA 0.472 5.024 4.550 0.002 0.000 0.334 147 Y C -1.399 174.533 175.900 0.054 0.000 1.179 147 Y CA -1.665 56.459 58.100 0.040 0.000 1.050 147 Y CB 0.891 39.385 38.460 0.057 0.000 1.308 147 Y HN -0.247 nan 8.280 nan 0.000 0.456 148 V N -0.186 119.873 119.914 0.241 0.000 2.680 148 V HA 1.009 5.130 4.120 0.002 0.000 0.309 148 V C -0.035 176.252 176.094 0.321 0.000 1.052 148 V CA -0.438 61.947 62.300 0.142 0.000 0.908 148 V CB 1.394 33.255 31.823 0.064 0.000 1.001 148 V HN 1.453 nan 8.190 nan 0.000 0.431 149 G N 4.284 113.265 108.800 0.302 0.000 2.347 149 G HA2 0.643 4.605 3.960 0.002 0.000 0.314 149 G HA3 0.643 4.605 3.960 0.002 0.000 0.314 149 G C -0.811 174.170 174.900 0.136 0.000 1.126 149 G CA -0.680 44.583 45.100 0.272 0.000 0.929 149 G HN 0.785 nan 8.290 nan 0.000 0.441 150 L N 2.391 123.661 121.223 0.078 0.000 2.322 150 L HA 0.892 5.234 4.340 0.002 0.000 0.281 150 L C 0.694 177.560 176.870 -0.007 0.000 1.014 150 L CA -0.533 54.320 54.840 0.022 0.000 0.815 150 L CB 1.864 43.917 42.059 -0.010 0.000 1.247 150 L HN 0.785 nan 8.230 nan 0.000 0.421 151 G N 2.977 111.773 108.800 -0.005 0.000 2.323 151 G HA2 0.261 4.222 3.960 0.002 0.000 0.291 151 G HA3 0.261 4.222 3.960 0.002 0.000 0.291 151 G C -3.311 171.651 174.900 0.103 0.000 1.278 151 G CA -0.740 44.356 45.100 -0.006 0.000 0.860 151 G HN 0.274 nan 8.290 nan 0.000 0.504 152 P HA 0.344 nan 4.420 nan 0.000 0.276 152 P C 0.976 178.246 177.300 -0.050 0.000 1.235 152 P CA -0.478 62.636 63.100 0.023 0.000 0.772 152 P CB 0.810 32.537 31.700 0.045 0.000 0.871 153 I N 1.923 122.407 120.570 -0.143 0.000 2.233 153 I HA -0.090 4.082 4.170 0.002 0.000 0.243 153 I C 0.765 176.595 176.117 -0.479 0.000 1.093 153 I CA 1.443 62.508 61.300 -0.391 0.000 1.380 153 I CB -0.933 36.709 38.000 -0.596 0.000 1.067 153 I HN 0.343 nan 8.210 nan 0.000 0.413 154 Y N -0.359 119.957 120.300 0.028 0.000 2.633 154 Y HA 0.445 4.997 4.550 0.002 0.000 0.339 154 Y C -2.213 173.703 175.900 0.027 0.000 1.045 154 Y CA -2.746 55.371 58.100 0.028 0.000 1.098 154 Y CB 0.408 38.887 38.460 0.031 0.000 1.296 154 Y HN -0.193 nan 8.280 nan 0.000 0.494 155 P HA 0.045 nan 4.420 nan 0.000 0.265 155 P C -0.561 176.798 177.300 0.098 0.000 1.193 155 P CA 0.283 63.450 63.100 0.112 0.000 0.765 155 P CB 0.695 32.447 31.700 0.087 0.000 0.823 156 T N 0.577 115.171 114.554 0.067 0.000 2.923 156 T HA 0.256 4.607 4.350 0.002 0.000 0.311 156 T C -0.055 174.664 174.700 0.031 0.000 1.183 156 T CA -0.457 61.674 62.100 0.052 0.000 1.020 156 T CB 1.296 70.193 68.868 0.048 0.000 1.165 156 T HN 0.433 nan 8.240 nan 0.000 0.482 157 E N 1.626 121.841 120.200 0.025 0.000 2.562 157 E HA 0.135 4.486 4.350 0.002 0.000 0.214 157 E C 1.019 177.624 176.600 0.008 0.000 0.979 157 E CA 0.138 56.547 56.400 0.015 0.000 1.002 157 E CB 0.431 30.140 29.700 0.016 0.000 1.048 157 E HN 0.748 nan 8.360 nan 0.000 0.488 158 T N 0.851 115.410 114.554 0.009 0.000 2.746 158 T HA -0.120 4.232 4.350 0.002 0.000 0.267 158 T C 0.896 175.587 174.700 -0.015 0.000 1.039 158 T CA 1.108 63.207 62.100 -0.002 0.000 1.142 158 T CB 0.037 68.903 68.868 -0.002 0.000 0.866 158 T HN -0.042 nan 8.240 nan 0.000 0.444 159 K N 1.163 121.554 120.400 -0.016 0.000 2.394 159 K HA 0.290 4.611 4.320 0.002 0.000 0.260 159 K C 0.462 177.054 176.600 -0.014 0.000 0.967 159 K CA -0.479 55.795 56.287 -0.023 0.000 0.855 159 K CB 1.033 33.514 32.500 -0.031 0.000 1.101 159 K HN -0.039 nan 8.250 nan 0.000 0.433 160 K N 1.185 121.577 120.400 -0.015 0.000 1.991 160 K HA -0.091 4.231 4.320 0.002 0.000 0.207 160 K C 0.173 176.764 176.600 -0.015 0.000 1.045 160 K CA 1.418 57.698 56.287 -0.011 0.000 0.937 160 K CB -0.051 32.442 32.500 -0.011 0.000 0.720 160 K HN 0.674 nan 8.250 nan 0.000 0.438 161 D N 2.410 122.798 120.400 -0.020 0.000 2.662 161 D HA -0.038 4.604 4.640 0.002 0.000 0.228 161 D C -0.292 175.989 176.300 -0.032 0.000 1.093 161 D CA 0.039 54.024 54.000 -0.026 0.000 1.075 161 D CB -0.555 40.229 40.800 -0.026 0.000 1.122 161 D HN 0.096 nan 8.370 nan 0.000 0.475 162 T N -1.608 112.927 114.554 -0.031 0.000 2.940 162 T HA 0.548 4.899 4.350 0.002 0.000 0.288 162 T C 0.581 175.240 174.700 -0.069 0.000 1.033 162 T CA -1.195 60.883 62.100 -0.036 0.000 1.033 162 T CB 2.122 70.983 68.868 -0.012 0.000 1.079 162 T HN -0.000 nan 8.240 nan 0.000 0.496 163 R N 0.631 121.059 120.500 -0.120 0.000 2.747 163 R HA 0.600 4.941 4.340 0.002 0.000 0.278 163 R C 0.756 176.982 176.300 -0.124 0.000 1.153 163 R CA -0.459 55.480 56.100 -0.268 0.000 1.206 163 R CB -0.173 29.672 30.300 -0.757 0.000 1.161 163 R HN 0.958 nan 8.270 nan 0.000 0.589 164 A N 0.752 123.507 122.820 -0.107 0.000 2.483 164 A HA 0.159 4.480 4.320 0.002 0.000 0.238 164 A C 0.179 177.859 177.584 0.160 0.000 1.070 164 A CA -0.393 51.671 52.037 0.046 0.000 0.770 164 A CB 0.195 19.228 19.000 0.056 0.000 1.008 164 A HN 0.377 nan 8.150 nan 0.000 0.497 165 V N 2.659 122.628 119.914 0.091 0.000 2.599 165 V HA 0.014 4.136 4.120 0.002 0.000 0.300 165 V C 1.374 177.499 176.094 0.051 0.000 1.034 165 V CA 1.333 63.675 62.300 0.069 0.000 1.115 165 V CB 0.579 32.433 31.823 0.052 0.000 0.934 165 V HN 1.080 nan 8.190 nan 0.000 0.485 166 Q N 4.089 123.885 119.800 -0.006 0.000 2.164 166 Q HA 0.406 4.747 4.340 0.002 0.000 0.226 166 Q C 0.886 176.822 176.000 -0.106 0.000 0.813 166 Q CA 0.277 56.040 55.803 -0.066 0.000 0.978 166 Q CB 0.844 29.481 28.738 -0.168 0.000 1.149 166 Q HN 0.959 nan 8.270 nan 0.000 0.489 167 G N 1.753 110.465 108.800 -0.147 0.000 2.582 167 G HA2 -0.385 3.577 3.960 0.002 0.000 0.288 167 G HA3 -0.385 3.577 3.960 0.002 0.000 0.288 167 G C 0.546 175.319 174.900 -0.212 0.000 1.247 167 G CA 0.903 45.880 45.100 -0.204 0.000 0.972 167 G HN 0.787 nan 8.290 nan 0.000 0.557 168 V N -1.429 118.397 119.914 -0.147 0.000 3.342 168 V HA 0.466 4.588 4.120 0.002 0.000 0.322 168 V C 2.348 178.393 176.094 -0.081 0.000 1.370 168 V CA 1.364 63.596 62.300 -0.114 0.000 1.170 168 V CB -0.259 31.517 31.823 -0.078 0.000 1.101 168 V HN 1.786 nan 8.190 nan 0.000 0.442 169 S N 1.556 117.207 115.700 -0.083 0.000 2.365 169 S HA -0.258 4.214 4.470 0.002 0.000 0.225 169 S C 1.823 176.381 174.600 -0.071 0.000 1.039 169 S CA 2.006 60.166 58.200 -0.067 0.000 1.033 169 S CB -0.690 62.471 63.200 -0.065 0.000 0.887 169 S HN 0.582 nan 8.310 nan 0.000 0.447 170 L N 1.517 122.681 121.223 -0.098 0.000 2.093 170 L HA 0.217 4.558 4.340 0.002 0.000 0.208 170 L C 2.264 179.096 176.870 -0.062 0.000 1.085 170 L CA 1.278 56.062 54.840 -0.093 0.000 0.755 170 L CB -0.638 41.336 42.059 -0.142 0.000 0.904 170 L HN 0.387 nan 8.230 nan 0.000 0.435 171 I N -0.533 120.001 120.570 -0.059 0.000 2.163 171 I HA -0.318 3.854 4.170 0.002 0.000 0.243 171 I C 2.359 178.461 176.117 -0.025 0.000 1.085 171 I CA 1.567 62.846 61.300 -0.034 0.000 1.347 171 I CB -0.382 37.599 38.000 -0.033 0.000 1.044 171 I HN 0.341 nan 8.210 nan 0.000 0.408 172 E N 0.867 121.049 120.200 -0.030 0.000 2.077 172 E HA -0.214 4.137 4.350 0.002 0.000 0.193 172 E C 2.359 178.948 176.600 -0.019 0.000 0.989 172 E CA 1.310 57.698 56.400 -0.021 0.000 0.800 172 E CB -0.215 29.471 29.700 -0.023 0.000 0.746 172 E HN 0.527 nan 8.360 nan 0.000 0.452 173 A N 0.935 123.739 122.820 -0.025 0.000 1.902 173 A HA -0.141 4.180 4.320 0.002 0.000 0.217 173 A C 2.497 180.071 177.584 -0.016 0.000 1.181 173 A CA 1.123 53.147 52.037 -0.022 0.000 0.623 173 A CB -0.616 18.367 19.000 -0.029 0.000 0.818 173 A HN 0.112 nan 8.150 nan 0.000 0.443 174 V N 0.198 120.102 119.914 -0.017 0.000 2.295 174 V HA -0.225 3.897 4.120 0.002 0.000 0.246 174 V C 2.730 178.822 176.094 -0.004 0.000 1.049 174 V CA 2.028 64.323 62.300 -0.010 0.000 1.024 174 V CB -0.761 31.058 31.823 -0.007 0.000 0.648 174 V HN 0.448 nan 8.190 nan 0.000 0.447 175 R N -0.011 120.487 120.500 -0.003 0.000 2.092 175 R HA -0.083 4.258 4.340 0.002 0.000 0.231 175 R C 2.299 178.599 176.300 -0.000 0.000 1.119 175 R CA 1.252 57.353 56.100 0.001 0.000 0.970 175 R CB -0.848 29.453 30.300 0.002 0.000 0.864 175 R HN 0.463 nan 8.270 nan 0.000 0.440 176 R N 1.008 121.506 120.500 -0.004 0.000 2.152 176 R HA -0.067 4.274 4.340 0.002 0.000 0.232 176 R C 1.512 177.810 176.300 -0.003 0.000 1.117 176 R CA 1.179 57.277 56.100 -0.003 0.000 0.981 176 R CB 0.092 30.389 30.300 -0.006 0.000 0.870 176 R HN 0.270 nan 8.270 nan 0.000 0.451 177 Q N -1.099 118.699 119.800 -0.003 0.000 2.365 177 Q HA 0.112 4.453 4.340 0.002 0.000 0.203 177 Q C 0.493 176.493 176.000 -0.000 0.000 0.929 177 Q CA 0.478 56.279 55.803 -0.002 0.000 0.948 177 Q CB 1.023 29.759 28.738 -0.004 0.000 1.043 177 Q HN 0.634 nan 8.270 nan 0.000 0.505 178 G N 1.330 110.130 108.800 0.001 0.000 2.159 178 G HA2 -0.270 3.691 3.960 0.002 0.000 0.256 178 G HA3 -0.270 3.691 3.960 0.002 0.000 0.256 178 G C 0.171 175.073 174.900 0.004 0.000 0.977 178 G CA -0.215 44.887 45.100 0.003 0.000 0.652 178 G HN 0.346 nan 8.290 nan 0.000 0.531 179 I N 2.228 122.800 120.570 0.004 0.000 2.452 179 I HA 0.278 4.450 4.170 0.002 0.000 0.287 179 I C 1.539 177.662 176.117 0.011 0.000 1.079 179 I CA 0.617 61.921 61.300 0.006 0.000 1.387 179 I CB 1.332 39.335 38.000 0.005 0.000 1.404 179 I HN 0.258 nan 8.210 nan 0.000 0.522 180 S N 6.365 122.073 115.700 0.013 0.000 2.568 180 S HA 0.235 4.706 4.470 0.002 0.000 0.232 180 S C 0.500 175.115 174.600 0.025 0.000 0.975 180 S CA -0.523 57.688 58.200 0.018 0.000 0.949 180 S CB -0.117 63.093 63.200 0.015 0.000 0.829 180 S HN 0.595 nan 8.310 nan 0.000 0.479 181 I N 2.680 123.266 120.570 0.027 0.000 2.872 181 I HA 0.172 4.343 4.170 0.002 0.000 0.291 181 I C -2.493 173.659 176.117 0.058 0.000 1.216 181 I CA -1.978 59.346 61.300 0.040 0.000 1.424 181 I CB 0.881 38.903 38.000 0.036 0.000 1.351 181 I HN 0.055 nan 8.210 nan 0.000 0.592 182 P HA 0.204 nan 4.420 nan 0.000 0.267 182 P C -1.035 176.343 177.300 0.130 0.000 1.205 182 P CA 0.458 63.614 63.100 0.093 0.000 0.765 182 P CB 0.378 32.143 31.700 0.109 0.000 0.828 183 I N 2.770 123.398 120.570 0.097 0.000 2.545 183 I HA 0.449 4.620 4.170 0.002 0.000 0.292 183 I C -0.531 175.639 176.117 0.088 0.000 1.040 183 I CA -1.014 60.350 61.300 0.108 0.000 1.068 183 I CB 2.402 40.442 38.000 0.066 0.000 1.251 183 I HN 0.051 nan 8.210 nan 0.000 0.424 184 V N 5.120 125.105 119.914 0.118 0.000 2.588 184 V HA 0.768 4.889 4.120 0.002 0.000 0.304 184 V C 0.090 176.224 176.094 0.067 0.000 1.042 184 V CA -0.178 62.171 62.300 0.082 0.000 0.877 184 V CB 1.897 33.774 31.823 0.090 0.000 0.996 184 V HN 0.840 nan 8.190 nan 0.000 0.425 185 G N 5.358 114.180 108.800 0.037 0.000 2.420 185 G HA2 0.661 4.622 3.960 0.002 0.000 0.284 185 G HA3 0.661 4.622 3.960 0.002 0.000 0.284 185 G C -0.978 173.917 174.900 -0.008 0.000 1.177 185 G CA -0.378 44.727 45.100 0.008 0.000 0.841 185 G HN 0.931 nan 8.290 nan 0.000 0.527 186 I N -0.269 120.287 120.570 -0.024 0.000 2.913 186 I HA 0.661 4.833 4.170 0.002 0.000 0.302 186 I C -0.216 175.893 176.117 -0.013 0.000 1.246 186 I CA -0.237 61.042 61.300 -0.036 0.000 1.010 186 I CB 2.260 40.213 38.000 -0.079 0.000 1.259 186 I HN 1.235 nan 8.210 nan 0.000 0.434 187 G N 4.123 112.932 108.800 0.016 0.000 3.199 187 G HA2 0.374 4.336 3.960 0.002 0.000 0.680 187 G HA3 0.374 4.336 3.960 0.002 0.000 0.680 187 G C 0.413 175.405 174.900 0.154 0.000 1.197 187 G CA -0.366 44.766 45.100 0.053 0.000 1.143 187 G HN 1.831 nan 8.290 nan 0.000 0.492 188 G N 0.486 109.377 108.800 0.150 0.000 2.203 188 G HA2 -0.229 3.732 3.960 0.002 0.000 0.263 188 G HA3 -0.229 3.732 3.960 0.002 0.000 0.263 188 G C 0.641 175.692 174.900 0.253 0.000 1.012 188 G CA 0.684 45.901 45.100 0.194 0.000 0.749 188 G HN 1.577 nan 8.290 nan 0.000 0.512 189 I N 1.593 122.321 120.570 0.264 0.000 2.496 189 I HA 0.421 4.592 4.170 0.002 0.000 0.285 189 I C 1.182 177.473 176.117 0.290 0.000 1.080 189 I CA 0.539 62.020 61.300 0.301 0.000 1.404 189 I CB 0.967 39.125 38.000 0.263 0.000 1.403 189 I HN 0.345 nan 8.210 nan 0.000 0.539 190 T N 2.864 117.572 114.554 0.256 0.000 2.858 190 T HA 0.425 4.776 4.350 0.002 0.000 0.285 190 T C 1.148 175.921 174.700 0.121 0.000 1.052 190 T CA -0.834 61.404 62.100 0.231 0.000 1.009 190 T CB 1.577 70.468 68.868 0.038 0.000 1.241 190 T HN 0.253 nan 8.240 nan 0.000 0.542 191 I N 1.569 121.995 120.570 -0.240 0.000 2.286 191 I HA -0.092 4.080 4.170 0.002 0.000 0.248 191 I C 2.018 178.053 176.117 -0.137 0.000 1.115 191 I CA 1.991 63.013 61.300 -0.465 0.000 1.392 191 I CB -1.353 36.355 38.000 -0.486 0.000 1.065 191 I HN 0.877 nan 8.210 nan 0.000 0.418 192 D N 0.119 120.467 120.400 -0.086 0.000 2.347 192 D HA -0.132 4.510 4.640 0.002 0.000 0.213 192 D C 1.079 177.354 176.300 -0.042 0.000 0.985 192 D CA 0.450 54.419 54.000 -0.051 0.000 0.879 192 D CB -0.533 40.226 40.800 -0.067 0.000 0.919 192 D HN 0.430 nan 8.370 nan 0.000 0.526 193 N N -0.450 118.225 118.700 -0.041 0.000 2.197 193 N HA 0.284 5.026 4.740 0.002 0.000 0.228 193 N C 1.077 176.665 175.510 0.130 0.000 1.212 193 N CA 0.126 53.137 53.050 -0.065 0.000 0.883 193 N CB 0.187 38.414 38.487 -0.433 0.000 1.107 193 N HN 0.158 nan 8.380 nan 0.000 0.519 194 A N 0.420 123.361 122.820 0.202 0.000 1.970 194 A HA 0.353 4.674 4.320 0.002 0.000 0.216 194 A C 2.326 180.009 177.584 0.164 0.000 1.170 194 A CA 1.120 53.337 52.037 0.300 0.000 0.645 194 A CB -0.824 18.459 19.000 0.471 0.000 0.816 194 A HN 0.393 nan 8.150 nan 0.000 0.447 195 A N 0.872 123.639 122.820 -0.087 0.000 1.884 195 A HA -0.128 4.193 4.320 0.002 0.000 0.219 195 A C 0.230 177.659 177.584 -0.258 0.000 1.197 195 A CA 2.116 53.783 52.037 -0.617 0.000 0.637 195 A CB -1.826 16.678 19.000 -0.826 0.000 0.827 195 A HN 0.442 nan 8.150 nan 0.000 0.450 196 P HA -0.091 nan 4.420 nan 0.000 0.219 196 P C 1.513 178.816 177.300 0.004 0.000 1.146 196 P CA 1.227 64.314 63.100 -0.022 0.000 0.808 196 P CB -0.113 31.621 31.700 0.056 0.000 0.779 197 V N -0.298 119.643 119.914 0.046 0.000 2.307 197 V HA -0.205 3.916 4.120 0.002 0.000 0.245 197 V C 2.266 178.384 176.094 0.040 0.000 1.045 197 V CA 1.545 63.870 62.300 0.042 0.000 1.024 197 V CB -1.000 30.875 31.823 0.086 0.000 0.651 197 V HN 0.052 nan 8.190 nan 0.000 0.449 198 I N -0.016 120.591 120.570 0.061 0.000 2.353 198 I HA -0.182 3.989 4.170 0.002 0.000 0.248 198 I C 2.495 178.633 176.117 0.036 0.000 1.119 198 I CA 1.461 62.808 61.300 0.078 0.000 1.417 198 I CB -1.217 36.884 38.000 0.169 0.000 1.078 198 I HN 0.381 nan 8.210 nan 0.000 0.421 199 Q N 1.531 121.326 119.800 -0.009 0.000 2.170 199 Q HA -0.062 4.279 4.340 0.002 0.000 0.203 199 Q C 2.138 178.135 176.000 -0.005 0.000 0.976 199 Q CA 1.948 57.740 55.803 -0.017 0.000 0.858 199 Q CB -0.253 28.454 28.738 -0.052 0.000 0.907 199 Q HN 0.458 nan 8.270 nan 0.000 0.433 200 A N -1.292 121.525 122.820 -0.005 0.000 2.119 200 A HA 0.312 4.633 4.320 0.002 0.000 0.217 200 A C 1.526 179.110 177.584 0.001 0.000 1.153 200 A CA 1.090 53.123 52.037 -0.007 0.000 0.692 200 A CB -0.360 18.630 19.000 -0.016 0.000 0.799 200 A HN 0.654 nan 8.150 nan 0.000 0.458 201 G N -2.901 105.906 108.800 0.012 0.000 2.227 201 G HA2 0.253 4.215 3.960 0.002 0.000 0.168 201 G HA3 0.253 4.215 3.960 0.002 0.000 0.168 201 G C 0.311 175.226 174.900 0.025 0.000 1.006 201 G CA 0.048 45.159 45.100 0.017 0.000 0.684 201 G HN 1.329 nan 8.290 nan 0.000 0.489 202 A N 0.214 123.052 122.820 0.030 0.000 2.332 202 A HA 0.587 4.909 4.320 0.002 0.000 0.258 202 A C 0.885 178.497 177.584 0.047 0.000 1.087 202 A CA 0.548 52.608 52.037 0.038 0.000 0.802 202 A CB 0.391 19.415 19.000 0.040 0.000 1.042 202 A HN 0.134 nan 8.150 nan 0.000 0.489 203 D N 0.210 120.636 120.400 0.043 0.000 2.349 203 D HA 0.324 4.965 4.640 0.002 0.000 0.214 203 D C 0.686 177.006 176.300 0.033 0.000 1.063 203 D CA 1.364 55.385 54.000 0.035 0.000 0.847 203 D CB 0.595 41.408 40.800 0.022 0.000 0.933 203 D HN 0.796 nan 8.370 nan 0.000 0.513 204 G N 0.057 108.885 108.800 0.047 0.000 2.322 204 G HA2 0.389 4.351 3.960 0.002 0.000 0.295 204 G HA3 0.389 4.351 3.960 0.002 0.000 0.295 204 G C -1.567 173.369 174.900 0.061 0.000 1.369 204 G CA -0.398 44.732 45.100 0.051 0.000 0.821 204 G HN 0.066 nan 8.290 nan 0.000 0.536 205 V N -1.842 118.102 119.914 0.051 0.000 2.823 205 V HA 0.960 5.082 4.120 0.002 0.000 0.312 205 V C -0.002 176.072 176.094 -0.033 0.000 1.072 205 V CA -0.187 62.129 62.300 0.025 0.000 0.937 205 V CB 1.359 33.216 31.823 0.056 0.000 1.013 205 V HN 1.830 nan 8.190 nan 0.000 0.430 206 S N 5.523 121.183 115.700 -0.066 0.000 2.536 206 S HA 0.959 5.431 4.470 0.002 0.000 0.298 206 S C -0.573 173.937 174.600 -0.149 0.000 1.083 206 S CA -0.705 57.406 58.200 -0.149 0.000 0.995 206 S CB 2.008 65.018 63.200 -0.318 0.000 1.058 206 S HN 1.882 nan 8.310 nan 0.000 0.488 207 M N 1.631 121.150 119.600 -0.135 0.000 2.603 207 M HA 0.545 5.026 4.480 0.002 0.000 0.275 207 M C -1.681 174.650 176.300 0.050 0.000 1.226 207 M CA -0.742 54.530 55.300 -0.047 0.000 0.870 207 M CB 0.110 32.670 32.600 -0.066 0.000 1.716 207 M HN 0.690 nan 8.290 nan 0.000 0.482 208 I N 0.692 121.301 120.570 0.066 0.000 4.083 208 I HA 0.084 4.256 4.170 0.002 0.000 0.240 208 I C 2.110 178.361 176.117 0.224 0.000 1.088 208 I CA 1.162 62.523 61.300 0.102 0.000 1.651 208 I CB -0.201 37.787 38.000 -0.020 0.000 1.573 208 I HN 0.915 nan 8.210 nan 0.000 0.451 209 S N 1.998 117.780 115.700 0.137 0.000 2.399 209 S HA -0.138 4.334 4.470 0.002 0.000 0.231 209 S C 2.111 176.804 174.600 0.154 0.000 1.022 209 S CA 1.032 59.313 58.200 0.136 0.000 0.983 209 S CB -0.649 62.604 63.200 0.087 0.000 0.803 209 S HN 0.412 nan 8.310 nan 0.000 0.480 210 A N 1.168 124.096 122.820 0.180 0.000 2.076 210 A HA 0.127 4.448 4.320 0.002 0.000 0.220 210 A C 2.112 179.825 177.584 0.215 0.000 1.160 210 A CA 1.440 53.608 52.037 0.218 0.000 0.653 210 A CB -0.559 18.658 19.000 0.361 0.000 0.801 210 A HN 0.661 nan 8.150 nan 0.000 0.455 211 I N -1.330 119.354 120.570 0.189 0.000 3.443 211 I HA -0.080 4.091 4.170 0.002 0.000 0.277 211 I C 2.650 178.805 176.117 0.064 0.000 1.169 211 I CA 0.968 62.295 61.300 0.044 0.000 1.419 211 I CB -0.105 37.723 38.000 -0.287 0.000 1.331 211 I HN 0.399 nan 8.210 nan 0.000 0.458 212 S N 0.620 116.474 115.700 0.257 0.000 2.419 212 S HA -0.200 4.271 4.470 0.002 0.000 0.233 212 S C 1.607 176.299 174.600 0.154 0.000 1.016 212 S CA 1.143 59.514 58.200 0.285 0.000 0.974 212 S CB -0.330 63.082 63.200 0.354 0.000 0.786 212 S HN 0.507 nan 8.310 nan 0.000 0.492 213 Q N 0.673 120.545 119.800 0.120 0.000 2.198 213 Q HA 0.526 4.868 4.340 0.002 0.000 0.209 213 Q C 0.253 176.288 176.000 0.058 0.000 0.848 213 Q CA -0.058 55.792 55.803 0.079 0.000 0.974 213 Q CB 0.825 29.605 28.738 0.070 0.000 1.115 213 Q HN 0.670 nan 8.270 nan 0.000 0.494 214 A N 0.956 123.809 122.820 0.056 0.000 2.371 214 A HA 0.075 4.397 4.320 0.002 0.000 0.257 214 A C 0.744 178.341 177.584 0.022 0.000 1.089 214 A CA -0.260 51.797 52.037 0.034 0.000 0.794 214 A CB 0.465 19.482 19.000 0.028 0.000 1.029 214 A HN 0.274 nan 8.150 nan 0.000 0.488 215 E N 0.144 120.351 120.200 0.012 0.000 2.268 215 E HA -0.115 4.236 4.350 0.002 0.000 0.195 215 E C -0.443 176.160 176.600 0.004 0.000 0.995 215 E CA 0.919 57.324 56.400 0.008 0.000 0.836 215 E CB 0.253 29.955 29.700 0.003 0.000 0.763 215 E HN 0.627 nan 8.360 nan 0.000 0.491 216 D N -0.652 119.747 120.400 -0.001 0.000 2.405 216 D HA 0.130 4.772 4.640 0.002 0.000 0.264 216 D C -2.188 174.103 176.300 -0.014 0.000 1.240 216 D CA -2.216 51.779 54.000 -0.008 0.000 0.893 216 D CB 1.197 41.989 40.800 -0.013 0.000 1.198 216 D HN -0.228 nan 8.370 nan 0.000 0.514 217 P HA -0.118 nan 4.420 nan 0.000 0.216 217 P C 1.232 178.495 177.300 -0.061 0.000 1.150 217 P CA 0.811 63.882 63.100 -0.049 0.000 0.837 217 P CB 0.560 32.226 31.700 -0.057 0.000 0.786 218 E N -0.538 119.638 120.200 -0.042 0.000 2.051 218 E HA -0.142 4.209 4.350 0.002 0.000 0.192 218 E C 1.840 178.425 176.600 -0.025 0.000 0.991 218 E CA 1.370 57.749 56.400 -0.035 0.000 0.799 218 E CB -0.266 29.421 29.700 -0.022 0.000 0.748 218 E HN 0.095 nan 8.360 nan 0.000 0.449 219 S N 0.320 116.006 115.700 -0.023 0.000 2.382 219 S HA -0.129 4.343 4.470 0.002 0.000 0.228 219 S C 1.958 176.540 174.600 -0.030 0.000 1.027 219 S CA 0.888 59.072 58.200 -0.026 0.000 0.991 219 S CB -0.151 63.032 63.200 -0.029 0.000 0.823 219 S HN 0.457 nan 8.310 nan 0.000 0.469 220 A N 1.628 124.434 122.820 -0.022 0.000 1.873 220 A HA 0.133 4.454 4.320 0.002 0.000 0.215 220 A C 2.363 180.005 177.584 0.097 0.000 1.186 220 A CA 1.648 53.679 52.037 -0.010 0.000 0.616 220 A CB -1.091 17.929 19.000 0.032 0.000 0.823 220 A HN 0.509 nan 8.150 nan 0.000 0.442 221 A N -0.402 122.471 122.820 0.088 0.000 1.933 221 A HA -0.156 4.165 4.320 0.002 0.000 0.218 221 A C 2.252 179.900 177.584 0.107 0.000 1.175 221 A CA 1.727 53.835 52.037 0.119 0.000 0.628 221 A CB -0.473 18.512 19.000 -0.025 0.000 0.814 221 A HN 0.554 nan 8.150 nan 0.000 0.444 222 R N -0.500 120.022 120.500 0.038 0.000 2.092 222 R HA -0.160 4.181 4.340 0.002 0.000 0.231 222 R C 2.147 178.449 176.300 0.003 0.000 1.119 222 R CA 1.818 57.927 56.100 0.015 0.000 0.970 222 R CB -0.159 30.136 30.300 -0.007 0.000 0.864 222 R HN 0.351 nan 8.270 nan 0.000 0.440 223 K N 0.145 120.528 120.400 -0.029 0.000 2.026 223 K HA -0.105 4.217 4.320 0.002 0.000 0.208 223 K C 1.685 178.234 176.600 -0.084 0.000 1.048 223 K CA 1.721 57.949 56.287 -0.099 0.000 0.929 223 K CB -0.481 31.906 32.500 -0.188 0.000 0.713 223 K HN 0.155 nan 8.250 nan 0.000 0.439 224 F N 0.344 120.272 119.950 -0.038 0.000 2.095 224 F HA -0.213 4.315 4.527 0.002 0.000 0.298 224 F C 2.530 178.295 175.800 -0.057 0.000 1.104 224 F CA 1.501 59.484 58.000 -0.029 0.000 1.232 224 F CB -0.216 38.784 39.000 -0.000 0.000 0.987 224 F HN 0.041 nan 8.300 nan 0.000 0.475 225 R N 0.984 121.578 120.500 0.157 0.000 2.083 225 R HA -0.174 4.167 4.340 0.002 0.000 0.237 225 R C 1.893 178.185 176.300 -0.013 0.000 1.137 225 R CA 1.949 58.084 56.100 0.058 0.000 0.951 225 R CB -0.622 29.702 30.300 0.040 0.000 0.851 225 R HN 0.346 nan 8.270 nan 0.000 0.434 226 E N -0.126 120.051 120.200 -0.039 0.000 2.051 226 E HA -0.195 4.156 4.350 0.002 0.000 0.192 226 E C 2.026 178.518 176.600 -0.180 0.000 0.991 226 E CA 1.534 57.883 56.400 -0.086 0.000 0.799 226 E CB -0.128 29.527 29.700 -0.076 0.000 0.748 226 E HN 0.489 nan 8.360 nan 0.000 0.449 227 E N 0.500 120.551 120.200 -0.248 0.000 2.038 227 E HA -0.202 4.150 4.350 0.002 0.000 0.195 227 E C 2.169 178.232 176.600 -0.895 0.000 1.000 227 E CA 0.895 56.938 56.400 -0.595 0.000 0.803 227 E CB -0.052 29.379 29.700 -0.448 0.000 0.750 227 E HN 0.198 nan 8.360 nan 0.000 0.448 228 I N 1.498 121.841 120.570 -0.378 0.000 2.264 228 I HA -0.280 3.891 4.170 0.002 0.000 0.248 228 I C 2.343 178.393 176.117 -0.112 0.000 1.111 228 I CA 1.491 62.701 61.300 -0.151 0.000 1.382 228 I CB -1.220 36.807 38.000 0.045 0.000 1.060 228 I HN 0.206 nan 8.210 nan 0.000 0.418 229 Q N 0.200 119.931 119.800 -0.114 0.000 2.096 229 Q HA -0.207 4.134 4.340 0.002 0.000 0.204 229 Q C 2.259 178.224 176.000 -0.058 0.000 0.982 229 Q CA 2.543 58.310 55.803 -0.059 0.000 0.850 229 Q CB -0.328 28.379 28.738 -0.052 0.000 0.901 229 Q HN 0.697 nan 8.270 nan 0.000 0.422 230 T N -1.849 112.624 114.554 -0.135 0.000 2.777 230 T HA -0.177 4.175 4.350 0.002 0.000 0.266 230 T C 1.761 176.510 174.700 0.081 0.000 1.040 230 T CA 1.135 63.197 62.100 -0.063 0.000 1.141 230 T CB -0.752 68.049 68.868 -0.111 0.000 0.868 230 T HN 0.392 nan 8.240 nan 0.000 0.444 231 Y N 1.953 122.272 120.300 0.032 0.000 2.181 231 Y HA -0.020 4.531 4.550 0.001 0.000 0.288 231 Y C 2.923 178.841 175.900 0.030 0.000 1.146 231 Y CA 0.766 58.886 58.100 0.034 0.000 1.164 231 Y CB -0.211 38.277 38.460 0.047 0.000 0.982 231 Y HN 0.205 nan 8.280 nan 0.000 0.515 232 K N -0.359 120.146 120.400 0.176 0.000 2.097 232 K HA -0.099 4.222 4.320 0.002 0.000 0.205 232 K C 1.951 178.596 176.600 0.074 0.000 1.050 232 K CA 1.678 58.028 56.287 0.105 0.000 0.938 232 K CB -0.274 32.268 32.500 0.071 0.000 0.718 232 K HN 0.176 nan 8.250 nan 0.000 0.442 233 T N 0.131 114.724 114.554 0.065 0.000 2.951 233 T HA -0.050 4.302 4.350 0.002 0.000 0.268 233 T C 1.715 176.448 174.700 0.055 0.000 1.073 233 T CA 1.221 63.349 62.100 0.047 0.000 1.134 233 T CB -0.036 68.852 68.868 0.033 0.000 0.884 233 T HN 0.431 nan 8.240 nan 0.000 0.479 234 G N 1.661 110.509 108.800 0.080 0.000 2.920 234 G HA2 0.212 4.174 3.960 0.002 0.000 0.208 234 G HA3 0.212 4.174 3.960 0.002 0.000 0.208 234 G C 0.502 175.439 174.900 0.060 0.000 1.159 234 G CA -0.304 44.841 45.100 0.074 0.000 0.784 234 G HN 0.529 nan 8.290 nan 0.000 0.535 235 R N 0.000 120.536 120.500 0.060 0.000 2.786 235 R HA 0.000 4.341 4.340 0.002 0.000 0.208 235 R CA 0.000 56.126 56.100 0.044 0.000 0.921 235 R CB 0.000 30.328 30.300 0.046 0.000 0.687 235 R HN 0.000 nan 8.270 nan 0.000 0.535