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 2cfe_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSNVFFDITK NGAPLGTIKF KLFDDVVPKT AANFRALCTG EKGFGYAGSH DATA SEQUENCE FHRVIPDFML QGGDFTAGNG TGGKSIYGAK FADENFQLKH NKPGLLSMAN DATA SEQUENCE AGPNTNGSQF FITTVVTSWL DGKHVVFGEV IDGMNVVKAI EAEGSGSGKP DATA SEQUENCE RSRIEIAKCG VC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.618 32.600 0.029 0.000 1.302 2 S N 1.634 117.354 115.700 0.033 0.000 2.592 2 S HA 0.509 4.981 4.470 0.004 0.000 0.271 2 S C 0.709 175.342 174.600 0.055 0.000 1.326 2 S CA -0.423 57.802 58.200 0.042 0.000 1.024 2 S CB 0.846 64.075 63.200 0.048 0.000 0.921 2 S HN 0.340 nan 8.310 nan 0.000 0.527 3 N N 0.951 119.687 118.700 0.060 0.000 2.340 3 N HA 0.288 5.030 4.740 0.004 0.000 0.236 3 N C -0.042 175.550 175.510 0.138 0.000 1.296 3 N CA -0.206 52.891 53.050 0.078 0.000 0.896 3 N CB 0.285 38.810 38.487 0.062 0.000 1.127 3 N HN 0.469 nan 8.380 nan 0.000 0.442 4 V N -2.215 117.811 119.914 0.186 0.000 3.126 4 V HA 0.902 5.025 4.120 0.004 0.000 0.314 4 V C -0.817 175.484 176.094 0.344 0.000 1.138 4 V CA -0.991 61.448 62.300 0.231 0.000 1.034 4 V CB 1.703 33.617 31.823 0.151 0.000 1.075 4 V HN 0.601 nan 8.190 nan 0.000 0.442 5 F N -0.504 119.549 119.950 0.172 0.000 2.645 5 F HA 0.928 5.457 4.527 0.004 0.000 0.310 5 F C -2.100 173.918 175.800 0.363 0.000 1.102 5 F CA -1.539 56.562 58.000 0.169 0.000 0.952 5 F CB 1.750 40.809 39.000 0.098 0.000 1.326 5 F HN 0.425 nan 8.300 nan 0.000 0.456 6 F N 1.381 121.503 119.950 0.286 0.000 2.493 6 F HA 0.429 4.959 4.527 0.004 0.000 0.329 6 F C -0.664 175.337 175.800 0.335 0.000 1.126 6 F CA -1.464 56.660 58.000 0.208 0.000 0.937 6 F CB 1.551 40.744 39.000 0.323 0.000 1.146 6 F HN 0.400 nan 8.300 nan 0.000 0.442 7 D N 4.012 124.711 120.400 0.499 0.000 2.280 7 D HA 0.360 5.003 4.640 0.004 0.000 0.243 7 D C -0.001 176.452 176.300 0.255 0.000 1.129 7 D CA 0.010 54.222 54.000 0.353 0.000 0.848 7 D CB 1.457 42.445 40.800 0.313 0.000 1.107 7 D HN 0.108 nan 8.370 nan 0.000 0.471 8 I N 1.942 122.643 120.570 0.217 0.000 2.460 8 I HA 0.288 4.460 4.170 0.004 0.000 0.298 8 I C 0.845 177.039 176.117 0.128 0.000 0.989 8 I CA -0.562 60.848 61.300 0.182 0.000 1.173 8 I CB 1.503 39.607 38.000 0.174 0.000 1.338 8 I HN 0.275 nan 8.210 nan 0.000 0.456 9 T N 2.308 116.933 114.554 0.118 0.000 2.908 9 T HA 0.537 4.890 4.350 0.004 0.000 0.290 9 T C -0.553 174.197 174.700 0.084 0.000 1.034 9 T CA -0.959 61.195 62.100 0.089 0.000 1.010 9 T CB 2.642 71.557 68.868 0.079 0.000 1.068 9 T HN 0.594 nan 8.240 nan 0.000 0.481 10 K N 1.682 122.119 120.400 0.062 0.000 2.425 10 K HA 0.301 4.623 4.320 0.004 0.000 0.259 10 K C -0.301 176.325 176.600 0.044 0.000 0.978 10 K CA -0.565 55.754 56.287 0.053 0.000 0.883 10 K CB 0.222 32.745 32.500 0.039 0.000 1.110 10 K HN 0.674 nan 8.250 nan 0.000 0.436 11 N N 3.253 121.978 118.700 0.043 0.000 2.721 11 N HA -0.226 4.516 4.740 0.004 0.000 0.249 11 N C 0.578 176.106 175.510 0.030 0.000 1.072 11 N CA 1.619 54.687 53.050 0.030 0.000 0.710 11 N CB -1.250 37.252 38.487 0.024 0.000 0.993 11 N HN 1.107 nan 8.380 nan 0.000 0.547 12 G N -2.412 106.411 108.800 0.038 0.000 2.217 12 G HA2 -0.147 3.815 3.960 0.004 0.000 0.246 12 G HA3 -0.147 3.815 3.960 0.004 0.000 0.246 12 G C 0.181 175.104 174.900 0.039 0.000 0.990 12 G CA 0.691 45.814 45.100 0.037 0.000 0.627 12 G HN 1.193 nan 8.290 nan 0.000 0.522 13 A N 1.083 123.926 122.820 0.038 0.000 2.301 13 A HA 0.747 5.070 4.320 0.004 0.000 0.298 13 A C -1.990 175.620 177.584 0.043 0.000 1.185 13 A CA -1.268 50.790 52.037 0.035 0.000 0.830 13 A CB 0.687 19.705 19.000 0.029 0.000 1.112 13 A HN 0.115 nan 8.150 nan 0.000 0.508 14 P HA 0.051 nan 4.420 nan 0.000 0.264 14 P C 0.338 177.665 177.300 0.045 0.000 1.193 14 P CA 0.096 63.227 63.100 0.051 0.000 0.763 14 P CB 0.594 32.321 31.700 0.045 0.000 0.810 15 L N 2.774 124.029 121.223 0.053 0.000 2.537 15 L HA 0.500 4.842 4.340 0.004 0.000 0.224 15 L C 0.906 177.801 176.870 0.041 0.000 1.065 15 L CA 1.430 56.295 54.840 0.042 0.000 0.860 15 L CB -0.339 41.746 42.059 0.042 0.000 1.086 15 L HN 0.675 nan 8.230 nan 0.000 0.482 16 G N -1.614 107.220 108.800 0.057 0.000 2.346 16 G HA2 0.139 4.101 3.960 0.004 0.000 0.294 16 G HA3 0.139 4.101 3.960 0.004 0.000 0.294 16 G C -1.113 173.839 174.900 0.088 0.000 1.294 16 G CA -0.351 44.780 45.100 0.052 0.000 0.962 16 G HN -0.071 nan 8.290 nan 0.000 0.508 17 T N 0.470 115.067 114.554 0.071 0.000 2.841 17 T HA 0.678 5.030 4.350 0.004 0.000 0.283 17 T C -0.025 174.700 174.700 0.041 0.000 1.000 17 T CA -0.247 61.921 62.100 0.113 0.000 0.977 17 T CB 1.292 70.210 68.868 0.084 0.000 0.979 17 T HN 0.572 nan 8.240 nan 0.000 0.446 18 I N 2.930 123.528 120.570 0.047 0.000 2.404 18 I HA 0.449 4.622 4.170 0.004 0.000 0.293 18 I C 0.068 175.965 176.117 -0.367 0.000 0.992 18 I CA -0.838 60.325 61.300 -0.229 0.000 1.149 18 I CB 1.491 39.308 38.000 -0.306 0.000 1.315 18 I HN 0.303 nan 8.210 nan 0.000 0.446 19 K N 5.896 126.014 120.400 -0.471 0.000 2.207 19 K HA 0.718 5.040 4.320 0.004 0.000 0.255 19 K C -1.430 174.834 176.600 -0.560 0.000 0.941 19 K CA -0.567 55.526 56.287 -0.324 0.000 0.825 19 K CB 2.089 34.519 32.500 -0.117 0.000 1.119 19 K HN 0.276 nan 8.250 nan 0.000 0.430 20 F N 1.198 121.082 119.950 -0.111 0.000 2.576 20 F HA 0.354 4.884 4.527 0.004 0.000 0.313 20 F C -0.131 175.562 175.800 -0.178 0.000 1.078 20 F CA -1.152 56.732 58.000 -0.194 0.000 0.921 20 F CB 1.704 40.529 39.000 -0.293 0.000 1.232 20 F HN 0.319 nan 8.300 nan 0.000 0.459 21 K N 2.655 123.018 120.400 -0.062 0.000 2.138 21 K HA 0.798 5.121 4.320 0.004 0.000 0.263 21 K C -1.527 174.818 176.600 -0.425 0.000 0.965 21 K CA -0.593 55.593 56.287 -0.168 0.000 0.868 21 K CB 1.724 34.139 32.500 -0.142 0.000 1.083 21 K HN 0.675 nan 8.250 nan 0.000 0.443 22 L N 2.737 123.764 121.223 -0.327 0.000 2.325 22 L HA 0.413 4.755 4.340 0.004 0.000 0.278 22 L C -0.598 176.102 176.870 -0.283 0.000 1.023 22 L CA -1.143 53.477 54.840 -0.366 0.000 0.811 22 L CB 0.908 42.926 42.059 -0.068 0.000 1.249 22 L HN 0.631 nan 8.230 nan 0.000 0.431 23 F N 0.710 120.679 119.950 0.032 0.000 2.660 23 F HA 0.157 4.686 4.527 0.004 0.000 0.342 23 F C 1.042 176.866 175.800 0.040 0.000 1.195 23 F CA -0.818 57.196 58.000 0.022 0.000 1.300 23 F CB -0.798 38.201 39.000 -0.002 0.000 1.616 23 F HN 0.498 nan 8.300 nan 0.000 0.592 24 D N -0.156 120.347 120.400 0.173 0.000 2.218 24 D HA -0.179 4.463 4.640 0.004 0.000 0.204 24 D C 1.521 177.880 176.300 0.099 0.000 0.976 24 D CA 1.249 55.318 54.000 0.115 0.000 0.853 24 D CB 0.063 40.909 40.800 0.077 0.000 0.939 24 D HN 0.255 nan 8.370 nan 0.000 0.481 25 D N -0.518 119.947 120.400 0.107 0.000 2.264 25 D HA -0.056 4.586 4.640 0.004 0.000 0.208 25 D C 1.856 178.188 176.300 0.053 0.000 0.966 25 D CA 0.461 54.501 54.000 0.068 0.000 0.864 25 D CB 0.271 41.106 40.800 0.058 0.000 0.933 25 D HN 0.174 nan 8.370 nan 0.000 0.499 26 V N -0.240 119.720 119.914 0.076 0.000 2.806 26 V HA 0.013 4.135 4.120 0.004 0.000 0.239 26 V C 1.082 177.210 176.094 0.056 0.000 1.113 26 V CA 0.506 62.833 62.300 0.046 0.000 1.137 26 V CB 0.800 32.632 31.823 0.016 0.000 0.865 26 V HN 0.065 nan 8.190 nan 0.000 0.482 27 V N -1.547 118.428 119.914 0.101 0.000 2.361 27 V HA 0.427 4.549 4.120 0.004 0.000 0.252 27 V C -1.587 174.563 176.094 0.093 0.000 0.986 27 V CA -1.346 61.010 62.300 0.094 0.000 1.033 27 V CB 0.506 32.408 31.823 0.132 0.000 1.282 27 V HN 0.210 nan 8.190 nan 0.000 0.514 28 P HA -0.137 nan 4.420 nan 0.000 0.216 28 P C 1.360 178.689 177.300 0.047 0.000 1.150 28 P CA 1.555 64.687 63.100 0.053 0.000 0.837 28 P CB 0.484 32.203 31.700 0.031 0.000 0.786 29 K N -0.631 119.786 120.400 0.029 0.000 2.057 29 K HA -0.037 4.285 4.320 0.004 0.000 0.206 29 K C 2.260 178.900 176.600 0.066 0.000 1.050 29 K CA 1.683 57.976 56.287 0.010 0.000 0.935 29 K CB -0.769 31.651 32.500 -0.133 0.000 0.715 29 K HN 0.118 nan 8.250 nan 0.000 0.439 30 T N 1.165 115.786 114.554 0.112 0.000 2.777 30 T HA -0.110 4.242 4.350 0.004 0.000 0.266 30 T C 2.056 176.707 174.700 -0.083 0.000 1.040 30 T CA 1.310 63.473 62.100 0.104 0.000 1.141 30 T CB -0.253 68.665 68.868 0.083 0.000 0.868 30 T HN 0.301 nan 8.240 nan 0.000 0.444 31 A N 1.564 124.393 122.820 0.015 0.000 1.902 31 A HA 0.138 4.460 4.320 0.004 0.000 0.217 31 A C 2.646 180.269 177.584 0.064 0.000 1.181 31 A CA 1.847 53.927 52.037 0.072 0.000 0.623 31 A CB -1.117 17.952 19.000 0.114 0.000 0.818 31 A HN 0.506 nan 8.150 nan 0.000 0.443 32 A N 0.225 123.068 122.820 0.039 0.000 1.933 32 A HA -0.214 4.108 4.320 0.004 0.000 0.218 32 A C 1.950 179.491 177.584 -0.071 0.000 1.175 32 A CA 2.116 54.156 52.037 0.004 0.000 0.628 32 A CB -0.769 18.248 19.000 0.027 0.000 0.814 32 A HN 0.660 nan 8.150 nan 0.000 0.444 33 N N -1.057 117.581 118.700 -0.103 0.000 2.058 33 N HA -0.180 4.562 4.740 0.004 0.000 0.191 33 N C 1.448 176.907 175.510 -0.086 0.000 1.037 33 N CA 1.988 54.903 53.050 -0.225 0.000 0.848 33 N CB -0.456 37.888 38.487 -0.238 0.000 1.021 33 N HN 0.391 nan 8.380 nan 0.000 0.422 34 F N 1.288 121.151 119.950 -0.145 0.000 2.134 34 F HA -0.023 4.506 4.527 0.004 0.000 0.299 34 F C 2.589 178.372 175.800 -0.028 0.000 1.097 34 F CA 1.365 59.346 58.000 -0.032 0.000 1.264 34 F CB -0.333 38.639 39.000 -0.048 0.000 1.001 34 F HN 0.016 nan 8.300 nan 0.000 0.479 35 R N 0.310 120.878 120.500 0.113 0.000 2.083 35 R HA -0.184 4.159 4.340 0.004 0.000 0.237 35 R C 2.316 178.528 176.300 -0.145 0.000 1.137 35 R CA 1.497 57.598 56.100 0.002 0.000 0.951 35 R CB -0.685 29.635 30.300 0.033 0.000 0.851 35 R HN 0.363 nan 8.270 nan 0.000 0.434 36 A N 0.736 123.441 122.820 -0.192 0.000 1.969 36 A HA -0.079 4.243 4.320 0.004 0.000 0.218 36 A C 2.144 179.487 177.584 -0.402 0.000 1.169 36 A CA 1.016 52.885 52.037 -0.280 0.000 0.635 36 A CB -0.368 18.448 19.000 -0.307 0.000 0.810 36 A HN 0.353 nan 8.150 nan 0.000 0.445 37 L N -1.089 119.848 121.223 -0.477 0.000 2.217 37 L HA -0.178 4.165 4.340 0.004 0.000 0.211 37 L C 2.490 178.964 176.870 -0.659 0.000 1.107 37 L CA 0.679 55.071 54.840 -0.746 0.000 0.783 37 L CB -0.543 40.858 42.059 -1.097 0.000 0.919 37 L HN 0.469 nan 8.230 nan 0.000 0.442 38 C N -0.535 118.514 119.300 -0.418 0.000 2.466 38 C HA -0.124 4.338 4.460 0.004 0.000 0.278 38 C C 3.083 177.933 174.990 -0.233 0.000 1.288 38 C CA 1.423 60.304 59.018 -0.229 0.000 1.722 38 C CB -0.875 26.749 27.740 -0.194 0.000 2.017 38 C HN 0.650 nan 8.230 nan 0.000 0.488 39 T N -1.928 112.489 114.554 -0.227 0.000 2.951 39 T HA 0.176 4.528 4.350 0.004 0.000 0.268 39 T C 1.640 176.208 174.700 -0.220 0.000 1.073 39 T CA 1.693 63.683 62.100 -0.183 0.000 1.134 39 T CB -0.487 68.291 68.868 -0.151 0.000 0.884 39 T HN 1.038 nan 8.240 nan 0.000 0.479 40 G N 2.110 110.718 108.800 -0.321 0.000 2.148 40 G HA2 -0.339 3.623 3.960 0.004 0.000 0.254 40 G HA3 -0.339 3.623 3.960 0.004 0.000 0.254 40 G C 0.660 175.341 174.900 -0.365 0.000 0.981 40 G CA 0.670 45.548 45.100 -0.370 0.000 0.670 40 G HN 0.804 nan 8.290 nan 0.000 0.528 41 E N -0.183 119.817 120.200 -0.333 0.000 2.204 41 E HA -0.114 4.238 4.350 0.004 0.000 0.195 41 E C 1.656 178.056 176.600 -0.334 0.000 0.990 41 E CA 1.043 57.277 56.400 -0.276 0.000 0.821 41 E CB -0.138 29.430 29.700 -0.219 0.000 0.750 41 E HN 0.327 nan 8.360 nan 0.000 0.477 42 K N 0.068 120.149 120.400 -0.531 0.000 2.444 42 K HA 0.094 4.416 4.320 0.004 0.000 0.193 42 K C 1.142 177.382 176.600 -0.599 0.000 1.024 42 K CA 0.701 56.619 56.287 -0.616 0.000 1.077 42 K CB 0.717 32.662 32.500 -0.925 0.000 0.833 42 K HN 0.418 nan 8.250 nan 0.000 0.517 43 G N 1.507 110.022 108.800 -0.474 0.000 2.157 43 G HA2 -0.248 3.714 3.960 0.004 0.000 0.239 43 G HA3 -0.248 3.714 3.960 0.004 0.000 0.239 43 G C -0.030 174.795 174.900 -0.126 0.000 0.982 43 G CA 0.289 45.256 45.100 -0.223 0.000 0.650 43 G HN 0.340 nan 8.290 nan 0.000 0.527 44 F N -2.584 117.202 119.950 -0.273 0.000 2.741 44 F HA 0.856 5.385 4.527 0.003 0.000 0.313 44 F C 0.391 175.759 175.800 -0.720 0.000 1.153 44 F CA -0.648 57.086 58.000 -0.442 0.000 0.931 44 F CB 0.938 39.725 39.000 -0.354 0.000 1.335 44 F HN 1.257 nan 8.300 nan 0.000 0.460 45 G N -0.124 108.120 108.800 -0.927 0.000 2.351 45 G HA2 0.161 4.124 3.960 0.004 0.000 0.279 45 G HA3 0.161 4.124 3.960 0.004 0.000 0.279 45 G C -1.346 173.086 174.900 -0.780 0.000 1.297 45 G CA -0.467 43.990 45.100 -1.072 0.000 0.886 45 G HN 0.680 nan 8.290 nan 0.000 0.493 46 Y N 0.862 120.956 120.300 -0.343 0.000 2.516 46 Y HA 0.467 5.019 4.550 0.003 0.000 0.291 46 Y C 2.322 178.111 175.900 -0.185 0.000 1.131 46 Y CA 0.304 58.290 58.100 -0.191 0.000 1.281 46 Y CB -0.572 37.733 38.460 -0.258 0.000 1.013 46 Y HN 0.712 nan 8.280 nan 0.000 0.554 47 A N 0.394 123.175 122.820 -0.064 0.000 2.548 47 A HA 0.394 4.716 4.320 0.004 0.000 0.247 47 A C 1.697 179.278 177.584 -0.005 0.000 1.067 47 A CA 0.906 52.914 52.037 -0.048 0.000 0.757 47 A CB -0.868 18.092 19.000 -0.066 0.000 0.996 47 A HN 0.902 nan 8.150 nan 0.000 0.504 48 G N 1.681 110.493 108.800 0.020 0.000 2.199 48 G HA2 -0.208 3.755 3.960 0.004 0.000 0.254 48 G HA3 -0.208 3.755 3.960 0.004 0.000 0.254 48 G C 0.666 175.625 174.900 0.098 0.000 0.982 48 G CA 0.964 46.096 45.100 0.053 0.000 0.632 48 G HN 2.137 nan 8.290 nan 0.000 0.529 49 S N 0.995 116.758 115.700 0.105 0.000 2.645 49 S HA 0.721 5.193 4.470 0.004 0.000 0.266 49 S C 0.200 174.883 174.600 0.139 0.000 1.258 49 S CA 0.211 58.504 58.200 0.155 0.000 0.990 49 S CB 1.332 64.640 63.200 0.181 0.000 0.967 49 S HN 1.304 nan 8.310 nan 0.000 0.556 50 H N -1.279 117.792 119.070 0.001 0.000 2.855 50 H HA 0.511 5.070 4.556 0.004 0.000 0.363 50 H C -1.783 173.505 175.328 -0.067 0.000 1.185 50 H CA -1.250 54.814 56.048 0.028 0.000 1.174 50 H CB 0.346 30.164 29.762 0.094 0.000 1.857 50 H HN 0.550 nan 8.280 nan 0.000 0.565 51 F N 3.008 122.960 119.950 0.003 0.000 2.404 51 F HA 0.097 4.627 4.527 0.004 0.000 0.359 51 F C 1.906 177.630 175.800 -0.127 0.000 1.134 51 F CA -0.320 57.599 58.000 -0.134 0.000 1.160 51 F CB 0.517 39.481 39.000 -0.059 0.000 1.186 51 F HN 0.617 nan 8.300 nan 0.000 0.526 52 H N 2.229 121.189 119.070 -0.184 0.000 2.535 52 H HA 0.168 4.726 4.556 0.004 0.000 0.273 52 H C 0.365 175.709 175.328 0.026 0.000 0.983 52 H CA 0.148 56.145 56.048 -0.086 0.000 1.238 52 H CB 0.404 30.039 29.762 -0.212 0.000 1.412 52 H HN 0.513 nan 8.280 nan 0.000 0.562 53 R N 0.875 121.154 120.500 -0.368 0.000 2.531 53 R HA 0.444 4.786 4.340 0.004 0.000 0.293 53 R C -2.263 173.961 176.300 -0.127 0.000 1.124 53 R CA -0.408 55.575 56.100 -0.195 0.000 0.945 53 R CB 1.844 31.997 30.300 -0.244 0.000 1.195 53 R HN 0.017 nan 8.270 nan 0.000 0.433 54 V N 6.668 126.564 119.914 -0.030 0.000 2.482 54 V HA 0.481 4.603 4.120 0.004 0.000 0.295 54 V C -0.346 175.759 176.094 0.019 0.000 1.026 54 V CA -0.599 61.693 62.300 -0.013 0.000 0.856 54 V CB 1.898 33.720 31.823 -0.003 0.000 1.001 54 V HN 0.670 nan 8.190 nan 0.000 0.424 55 I N 6.725 127.319 120.570 0.039 0.000 2.382 55 I HA 0.395 4.567 4.170 0.004 0.000 0.285 55 I C -2.520 173.671 176.117 0.124 0.000 1.007 55 I CA -2.075 59.292 61.300 0.112 0.000 1.142 55 I CB 2.490 40.630 38.000 0.234 0.000 1.289 55 I HN 0.383 nan 8.210 nan 0.000 0.453 56 P HA 0.059 nan 4.420 nan 0.000 0.268 56 P C -0.391 176.984 177.300 0.125 0.000 1.205 56 P CA 0.369 63.519 63.100 0.085 0.000 0.771 56 P CB 0.345 32.078 31.700 0.056 0.000 0.858 57 D N -0.364 120.112 120.400 0.126 0.000 3.041 57 D HA -0.224 4.418 4.640 0.004 0.000 0.220 57 D C 0.010 176.477 176.300 0.278 0.000 1.157 57 D CA 1.036 55.128 54.000 0.154 0.000 0.876 57 D CB -1.288 39.578 40.800 0.109 0.000 1.107 57 D HN 0.355 nan 8.370 nan 0.000 0.422 58 F N -0.108 119.889 119.950 0.078 0.000 1.855 58 F HA 0.442 4.971 4.527 0.003 0.000 0.228 58 F C -0.457 175.393 175.800 0.083 0.000 1.236 58 F CA 0.986 59.047 58.000 0.101 0.000 1.308 58 F CB 0.129 39.184 39.000 0.093 0.000 1.877 58 F HN -0.053 nan 8.300 nan 0.000 0.272 59 M N 0.994 120.456 119.600 -0.230 0.000 2.895 59 M HA 0.518 5.000 4.480 0.004 0.000 0.271 59 M C -2.414 173.795 176.300 -0.153 0.000 1.174 59 M CA -0.693 54.439 55.300 -0.281 0.000 0.816 59 M CB 1.881 34.119 32.600 -0.603 0.000 1.647 59 M HN 0.010 nan 8.290 nan 0.000 0.506 60 L N 0.857 122.064 121.223 -0.027 0.000 2.322 60 L HA 0.780 5.122 4.340 0.004 0.000 0.281 60 L C -0.781 176.173 176.870 0.140 0.000 1.014 60 L CA -0.609 54.251 54.840 0.033 0.000 0.815 60 L CB 1.707 43.751 42.059 -0.024 0.000 1.247 60 L HN 0.865 nan 8.230 nan 0.000 0.421 61 Q N 1.550 121.367 119.800 0.029 0.000 2.337 61 Q HA 0.747 5.089 4.340 0.004 0.000 0.270 61 Q C -0.806 174.860 176.000 -0.556 0.000 1.043 61 Q CA -0.438 55.224 55.803 -0.235 0.000 0.794 61 Q CB 2.687 31.226 28.738 -0.332 0.000 1.281 61 Q HN 0.872 nan 8.270 nan 0.000 0.446 62 G N 0.040 108.274 108.800 -0.943 0.000 2.911 62 G HA2 0.607 4.569 3.960 0.004 0.000 0.299 62 G HA3 0.607 4.569 3.960 0.004 0.000 0.299 62 G C 0.167 174.624 174.900 -0.738 0.000 1.283 62 G CA -0.171 44.319 45.100 -1.016 0.000 0.805 62 G HN 1.109 nan 8.290 nan 0.000 0.548 63 G N -0.737 107.839 108.800 -0.374 0.000 2.176 63 G HA2 -0.205 3.757 3.960 0.004 0.000 0.232 63 G HA3 -0.205 3.757 3.960 0.004 0.000 0.232 63 G C 0.164 175.177 174.900 0.189 0.000 0.986 63 G CA 0.699 45.934 45.100 0.225 0.000 0.643 63 G HN 0.930 nan 8.290 nan 0.000 0.522 64 D N 0.985 121.344 120.400 -0.069 0.000 2.517 64 D HA 0.426 5.068 4.640 0.004 0.000 0.220 64 D C 1.475 177.682 176.300 -0.155 0.000 1.158 64 D CA -0.913 52.943 54.000 -0.240 0.000 0.992 64 D CB -0.802 39.757 40.800 -0.401 0.000 1.058 64 D HN 0.355 nan 8.370 nan 0.000 0.516 65 F N 0.744 120.711 119.950 0.028 0.000 2.797 65 F HA 0.146 4.675 4.527 0.004 0.000 0.302 65 F C 1.732 177.530 175.800 -0.002 0.000 1.130 65 F CA 0.348 58.368 58.000 0.033 0.000 1.387 65 F CB -0.631 38.408 39.000 0.066 0.000 1.107 65 F HN 0.154 nan 8.300 nan 0.000 0.577 66 T N -3.073 111.327 114.554 -0.256 0.000 3.042 66 T HA 0.489 4.842 4.350 0.004 0.000 0.245 66 T C 1.624 176.272 174.700 -0.086 0.000 1.029 66 T CA 0.610 62.628 62.100 -0.136 0.000 1.120 66 T CB -0.137 68.582 68.868 -0.249 0.000 0.917 66 T HN 0.242 nan 8.240 nan 0.000 0.467 67 A N 0.280 123.027 122.820 -0.122 0.000 2.312 67 A HA 0.694 5.017 4.320 0.004 0.000 0.215 67 A C 1.911 179.467 177.584 -0.046 0.000 1.256 67 A CA 0.619 52.608 52.037 -0.081 0.000 0.966 67 A CB -0.376 18.558 19.000 -0.111 0.000 1.053 67 A HN 1.329 nan 8.150 nan 0.000 0.510 68 G N 1.159 109.921 108.800 -0.063 0.000 2.187 68 G HA2 -0.337 3.625 3.960 0.004 0.000 0.261 68 G HA3 -0.337 3.625 3.960 0.004 0.000 0.261 68 G C 0.166 175.037 174.900 -0.047 0.000 1.000 68 G CA 1.123 46.241 45.100 0.030 0.000 0.718 68 G HN 1.248 nan 8.290 nan 0.000 0.519 69 N N -1.983 116.580 118.700 -0.228 0.000 2.081 69 N HA 0.424 5.166 4.740 0.004 0.000 0.230 69 N C 1.368 176.660 175.510 -0.362 0.000 1.351 69 N CA 0.916 53.846 53.050 -0.200 0.000 0.840 69 N CB 0.061 38.516 38.487 -0.054 0.000 1.189 69 N HN 1.461 nan 8.380 nan 0.000 0.503 70 G N -0.047 108.338 108.800 -0.693 0.000 2.195 70 G HA2 -0.328 3.634 3.960 0.004 0.000 0.224 70 G HA3 -0.328 3.634 3.960 0.004 0.000 0.224 70 G C 0.917 175.686 174.900 -0.219 0.000 0.990 70 G CA 0.717 45.523 45.100 -0.489 0.000 0.639 70 G HN 0.724 nan 8.290 nan 0.000 0.514 71 T N -1.605 112.833 114.554 -0.192 0.000 3.044 71 T HA 0.559 4.911 4.350 0.004 0.000 0.250 71 T C 1.406 176.026 174.700 -0.133 0.000 1.081 71 T CA 1.311 63.339 62.100 -0.120 0.000 1.040 71 T CB 0.870 69.685 68.868 -0.088 0.000 0.962 71 T HN 1.368 nan 8.240 nan 0.000 0.506 72 G N -0.278 108.408 108.800 -0.191 0.000 3.122 72 G HA2 0.658 4.620 3.960 0.004 0.000 0.180 72 G HA3 0.658 4.620 3.960 0.004 0.000 0.180 72 G C 0.190 174.927 174.900 -0.272 0.000 1.279 72 G CA -0.463 44.508 45.100 -0.215 0.000 0.987 72 G HN 1.093 nan 8.290 nan 0.000 0.589 73 G N -1.184 107.360 108.800 -0.426 0.000 2.663 73 G HA2 0.438 4.400 3.960 0.004 0.000 0.686 73 G HA3 0.438 4.400 3.960 0.004 0.000 0.686 73 G C -0.608 174.065 174.900 -0.379 0.000 1.288 73 G CA 0.130 44.849 45.100 -0.636 0.000 0.836 73 G HN 1.472 nan 8.290 nan 0.000 0.584 74 K N -1.568 118.644 120.400 -0.313 0.000 2.568 74 K HA 0.775 5.097 4.320 0.004 0.000 0.273 74 K C 0.063 176.759 176.600 0.160 0.000 0.951 74 K CA -0.315 55.935 56.287 -0.061 0.000 0.854 74 K CB 1.441 33.844 32.500 -0.161 0.000 1.424 74 K HN 1.628 nan 8.250 nan 0.000 0.427 75 S N 0.644 116.465 115.700 0.202 0.000 2.681 75 S HA 0.297 4.769 4.470 0.004 0.000 0.270 75 S C 1.364 176.022 174.600 0.096 0.000 1.209 75 S CA -0.674 57.649 58.200 0.205 0.000 0.988 75 S CB 0.222 63.629 63.200 0.344 0.000 1.006 75 S HN 0.818 nan 8.310 nan 0.000 0.558 76 I N -2.202 118.229 120.570 -0.232 0.000 3.291 76 I HA 0.136 4.308 4.170 0.004 0.000 0.279 76 I C 0.606 176.495 176.117 -0.380 0.000 1.294 76 I CA 0.565 61.678 61.300 -0.312 0.000 1.428 76 I CB -0.470 37.188 38.000 -0.570 0.000 1.070 76 I HN 0.561 nan 8.210 nan 0.000 0.478 77 Y N 2.140 122.425 120.300 -0.026 0.000 2.458 77 Y HA 0.608 5.160 4.550 0.005 0.000 0.254 77 Y C 1.333 177.251 175.900 0.031 0.000 1.120 77 Y CA -0.155 57.923 58.100 -0.036 0.000 1.282 77 Y CB 0.197 38.584 38.460 -0.123 0.000 1.109 77 Y HN 0.343 nan 8.280 nan 0.000 0.526 78 G N -0.854 108.056 108.800 0.183 0.000 2.357 78 G HA2 0.263 4.226 3.960 0.004 0.000 0.289 78 G HA3 0.263 4.226 3.960 0.004 0.000 0.289 78 G C 0.551 175.530 174.900 0.131 0.000 1.302 78 G CA -0.357 44.824 45.100 0.136 0.000 0.936 78 G HN 0.155 nan 8.290 nan 0.000 0.513 79 A N -0.490 122.380 122.820 0.083 0.000 1.892 79 A HA 0.231 4.553 4.320 0.004 0.000 0.218 79 A C 1.201 178.854 177.584 0.116 0.000 1.188 79 A CA 2.468 54.539 52.037 0.057 0.000 0.631 79 A CB -0.328 18.688 19.000 0.026 0.000 0.822 79 A HN 0.744 nan 8.150 nan 0.000 0.447 80 K N -2.193 118.304 120.400 0.161 0.000 2.512 80 K HA 0.588 4.910 4.320 0.004 0.000 0.263 80 K C -1.290 175.497 176.600 0.311 0.000 0.966 80 K CA -0.599 55.806 56.287 0.196 0.000 0.851 80 K CB 2.290 34.837 32.500 0.079 0.000 1.395 80 K HN 0.346 nan 8.250 nan 0.000 0.440 81 F N -1.065 118.938 119.950 0.088 0.000 2.613 81 F HA 0.790 5.319 4.527 0.004 0.000 0.314 81 F C -0.641 175.169 175.800 0.017 0.000 1.075 81 F CA -1.407 56.623 58.000 0.050 0.000 0.945 81 F CB 0.763 39.803 39.000 0.068 0.000 1.310 81 F HN 0.536 nan 8.300 nan 0.000 0.467 82 A N 0.972 123.840 122.820 0.081 0.000 2.425 82 A HA 0.269 4.591 4.320 0.004 0.000 0.242 82 A C -0.330 177.177 177.584 -0.128 0.000 1.077 82 A CA -0.426 51.590 52.037 -0.034 0.000 0.781 82 A CB -0.182 18.820 19.000 0.003 0.000 1.020 82 A HN 0.740 nan 8.150 nan 0.000 0.494 83 D N 1.317 121.624 120.400 -0.154 0.000 2.412 83 D HA 0.018 4.660 4.640 0.004 0.000 0.257 83 D C 1.047 177.184 176.300 -0.273 0.000 1.217 83 D CA 0.441 54.283 54.000 -0.263 0.000 0.897 83 D CB 1.016 41.644 40.800 -0.286 0.000 1.132 83 D HN 0.788 nan 8.370 nan 0.000 0.493 84 E N 2.633 122.705 120.200 -0.213 0.000 2.031 84 E HA -0.210 4.142 4.350 0.004 0.000 0.193 84 E C 0.072 176.545 176.600 -0.212 0.000 0.994 84 E CA 1.045 57.366 56.400 -0.131 0.000 0.800 84 E CB 0.316 30.000 29.700 -0.026 0.000 0.752 84 E HN 0.669 nan 8.360 nan 0.000 0.447 85 N N -3.052 115.436 118.700 -0.352 0.000 3.348 85 N HA 0.091 4.834 4.740 0.004 0.000 0.233 85 N C -1.386 173.803 175.510 -0.534 0.000 1.440 85 N CA -0.652 52.175 53.050 -0.371 0.000 0.887 85 N CB -0.022 38.389 38.487 -0.126 0.000 1.410 85 N HN -0.081 nan 8.380 nan 0.000 0.502 86 F N -0.011 119.961 119.950 0.037 0.000 2.908 86 F HA 0.418 4.946 4.527 0.002 0.000 0.328 86 F C 1.555 177.367 175.800 0.021 0.000 1.211 86 F CA -0.431 57.595 58.000 0.042 0.000 1.291 86 F CB 0.328 39.361 39.000 0.054 0.000 0.962 86 F HN 0.497 nan 8.300 nan 0.000 0.505 87 Q N 0.241 120.101 119.800 0.100 0.000 2.084 87 Q HA -0.019 4.323 4.340 0.004 0.000 0.202 87 Q C 0.440 176.450 176.000 0.017 0.000 0.978 87 Q CA 0.983 56.816 55.803 0.049 0.000 0.844 87 Q CB 0.178 28.919 28.738 0.004 0.000 0.898 87 Q HN 0.395 nan 8.270 nan 0.000 0.426 88 L N 1.637 122.857 121.223 -0.004 0.000 2.292 88 L HA 0.249 4.591 4.340 0.004 0.000 0.284 88 L C -0.078 176.759 176.870 -0.055 0.000 1.065 88 L CA -0.342 54.455 54.840 -0.071 0.000 0.806 88 L CB 0.989 42.971 42.059 -0.127 0.000 1.175 88 L HN -0.031 nan 8.230 nan 0.000 0.431 89 K N 1.044 121.408 120.400 -0.060 0.000 2.095 89 K HA 0.331 4.653 4.320 0.004 0.000 0.252 89 K C -0.639 175.914 176.600 -0.077 0.000 0.977 89 K CA -0.888 55.389 56.287 -0.016 0.000 0.900 89 K CB 0.990 33.506 32.500 0.028 0.000 1.060 89 K HN 0.438 nan 8.250 nan 0.000 0.449 90 H N 1.634 120.699 119.070 -0.009 0.000 2.970 90 H HA 0.012 4.570 4.556 0.003 0.000 0.226 90 H C 0.363 175.667 175.328 -0.041 0.000 1.909 90 H CA -0.253 55.773 56.048 -0.035 0.000 1.388 90 H CB -0.555 29.168 29.762 -0.066 0.000 1.773 90 H HN 0.485 nan 8.280 nan 0.000 0.559 91 N N 1.125 119.853 118.700 0.047 0.000 2.230 91 N HA -0.010 4.732 4.740 0.004 0.000 0.202 91 N C -0.239 175.289 175.510 0.031 0.000 1.119 91 N CA -0.296 52.775 53.050 0.034 0.000 0.851 91 N CB 0.541 39.036 38.487 0.014 0.000 0.990 91 N HN 0.525 nan 8.380 nan 0.000 0.497 92 K N -2.278 118.143 120.400 0.034 0.000 2.642 92 K HA 0.498 4.820 4.320 0.004 0.000 0.290 92 K C -3.506 173.117 176.600 0.039 0.000 1.006 92 K CA -1.608 54.699 56.287 0.034 0.000 0.869 92 K CB 1.045 33.559 32.500 0.023 0.000 1.499 92 K HN -0.291 nan 8.250 nan 0.000 0.403 93 P HA 0.098 nan 4.420 nan 0.000 0.271 93 P C 0.358 177.673 177.300 0.024 0.000 1.233 93 P CA 1.086 64.210 63.100 0.041 0.000 0.789 93 P CB 0.443 32.167 31.700 0.039 0.000 0.951 94 G N -0.316 108.498 108.800 0.023 0.000 2.136 94 G HA2 -0.211 3.752 3.960 0.004 0.000 0.242 94 G HA3 -0.211 3.752 3.960 0.004 0.000 0.242 94 G C -0.294 174.599 174.900 -0.011 0.000 0.989 94 G CA -0.352 44.755 45.100 0.011 0.000 0.682 94 G HN 0.396 nan 8.290 nan 0.000 0.522 95 L N 0.013 121.213 121.223 -0.038 0.000 2.325 95 L HA 0.624 4.966 4.340 0.004 0.000 0.279 95 L C 0.871 177.576 176.870 -0.275 0.000 1.054 95 L CA -1.004 53.757 54.840 -0.133 0.000 0.804 95 L CB 1.460 43.446 42.059 -0.121 0.000 1.200 95 L HN 0.029 nan 8.230 nan 0.000 0.436 96 L N 2.240 123.148 121.223 -0.525 0.000 2.276 96 L HA 0.415 4.757 4.340 0.004 0.000 0.286 96 L C 0.134 176.379 176.870 -1.041 0.000 1.061 96 L CA 0.239 54.535 54.840 -0.906 0.000 0.807 96 L CB 1.562 42.672 42.059 -1.581 0.000 1.177 96 L HN 0.587 nan 8.230 nan 0.000 0.429 97 S N 3.626 118.829 115.700 -0.828 0.000 2.564 97 S HA 0.618 5.091 4.470 0.004 0.000 0.274 97 S C -0.665 173.875 174.600 -0.100 0.000 1.124 97 S CA -0.860 57.020 58.200 -0.535 0.000 0.869 97 S CB 1.447 64.177 63.200 -0.784 0.000 1.105 97 S HN 0.378 nan 8.310 nan 0.000 0.472 98 M N 3.379 123.191 119.600 0.353 0.000 2.162 98 M HA 0.404 4.886 4.480 0.004 0.000 0.356 98 M C 0.562 177.247 176.300 0.642 0.000 1.303 98 M CA -0.352 55.223 55.300 0.459 0.000 1.116 98 M CB 0.306 33.083 32.600 0.294 0.000 1.632 98 M HN 0.802 nan 8.290 nan 0.000 0.469 99 A N 4.777 127.957 122.820 0.600 0.000 2.366 99 A HA 0.571 4.894 4.320 0.004 0.000 0.249 99 A C 0.225 178.050 177.584 0.401 0.000 1.084 99 A CA -0.234 52.125 52.037 0.538 0.000 0.794 99 A CB 0.158 19.362 19.000 0.340 0.000 1.034 99 A HN 0.977 nan 8.150 nan 0.000 0.491 100 N N -2.123 116.794 118.700 0.361 0.000 3.179 100 N HA 0.557 5.299 4.740 0.004 0.000 0.250 100 N C -0.792 174.803 175.510 0.142 0.000 1.507 100 N CA -0.070 53.092 53.050 0.187 0.000 0.883 100 N CB 1.081 39.633 38.487 0.107 0.000 1.435 100 N HN 0.751 nan 8.380 nan 0.000 0.532 101 A N -0.859 122.005 122.820 0.073 0.000 2.749 101 A HA 0.803 5.126 4.320 0.004 0.000 0.299 101 A C 0.730 178.333 177.584 0.032 0.000 1.105 101 A CA 0.269 52.338 52.037 0.053 0.000 0.987 101 A CB -1.300 17.721 19.000 0.034 0.000 1.180 101 A HN 1.713 nan 8.150 nan 0.000 0.528 102 G N -0.282 108.530 108.800 0.020 0.000 2.384 102 G HA2 0.125 4.088 3.960 0.004 0.000 0.668 102 G HA3 0.125 4.088 3.960 0.004 0.000 0.668 102 G C -3.438 171.462 174.900 -0.001 0.000 1.280 102 G CA -0.847 44.254 45.100 0.002 0.000 0.992 102 G HN 0.093 nan 8.290 nan 0.000 0.512 103 P HA 0.217 nan 4.420 nan 0.000 0.265 103 P C 0.124 177.434 177.300 0.018 0.000 1.193 103 P CA 0.510 63.631 63.100 0.037 0.000 0.765 103 P CB 0.179 31.907 31.700 0.046 0.000 0.823 104 N N 0.372 119.076 118.700 0.006 0.000 2.738 104 N HA -0.133 4.609 4.740 0.004 0.000 0.249 104 N C -0.105 175.378 175.510 -0.045 0.000 1.047 104 N CA 1.555 54.586 53.050 -0.033 0.000 0.707 104 N CB -2.004 36.481 38.487 -0.003 0.000 0.937 104 N HN 0.591 nan 8.380 nan 0.000 0.545 105 T N -4.065 110.450 114.554 -0.064 0.000 3.442 105 T HA 0.155 4.507 4.350 0.004 0.000 0.295 105 T C 0.159 174.810 174.700 -0.082 0.000 1.007 105 T CA -0.626 61.448 62.100 -0.044 0.000 0.962 105 T CB 0.364 69.229 68.868 -0.005 0.000 1.187 105 T HN 0.053 nan 8.240 nan 0.000 0.490 106 N N 1.293 119.842 118.700 -0.251 0.000 2.492 106 N HA 0.409 5.151 4.740 0.004 0.000 0.262 106 N C 0.713 176.138 175.510 -0.142 0.000 1.202 106 N CA 0.500 53.328 53.050 -0.370 0.000 0.926 106 N CB 1.660 39.509 38.487 -1.065 0.000 1.078 106 N HN 0.580 nan 8.380 nan 0.000 0.454 107 G N 0.292 109.145 108.800 0.089 0.000 2.844 107 G HA2 0.057 4.019 3.960 0.004 0.000 0.204 107 G HA3 0.057 4.019 3.960 0.004 0.000 0.204 107 G C 0.596 175.699 174.900 0.339 0.000 1.815 107 G CA 0.051 45.287 45.100 0.227 0.000 0.739 107 G HN 0.528 nan 8.290 nan 0.000 0.807 108 S N -0.761 115.101 115.700 0.269 0.000 2.549 108 S HA 0.275 4.747 4.470 0.004 0.000 0.225 108 S C 0.681 175.624 174.600 0.571 0.000 1.039 108 S CA -0.139 58.326 58.200 0.441 0.000 0.942 108 S CB 0.184 63.641 63.200 0.428 0.000 0.881 108 S HN 0.396 nan 8.310 nan 0.000 0.503 109 Q N 1.329 121.332 119.800 0.340 0.000 2.364 109 Q HA 0.501 4.843 4.340 0.004 0.000 0.267 109 Q C -0.778 175.472 176.000 0.417 0.000 0.999 109 Q CA -0.031 55.941 55.803 0.282 0.000 0.886 109 Q CB 0.530 29.357 28.738 0.147 0.000 1.243 109 Q HN 0.662 nan 8.270 nan 0.000 0.415 110 F N -0.008 120.127 119.950 0.308 0.000 2.664 110 F HA 0.784 5.313 4.527 0.003 0.000 0.317 110 F C -1.355 174.642 175.800 0.328 0.000 1.108 110 F CA -1.658 56.540 58.000 0.330 0.000 0.957 110 F CB 1.080 40.307 39.000 0.378 0.000 1.365 110 F HN 0.409 nan 8.300 nan 0.000 0.475 111 F N -0.171 119.911 119.950 0.219 0.000 2.613 111 F HA 0.858 5.387 4.527 0.003 0.000 0.314 111 F C -1.748 174.168 175.800 0.192 0.000 1.075 111 F CA -2.031 56.013 58.000 0.073 0.000 0.945 111 F CB 1.494 40.421 39.000 -0.123 0.000 1.310 111 F HN 0.464 nan 8.300 nan 0.000 0.467 112 I N 2.258 123.013 120.570 0.307 0.000 2.389 112 I HA 0.340 4.512 4.170 0.004 0.000 0.288 112 I C -0.039 176.167 176.117 0.149 0.000 0.999 112 I CA -0.782 60.625 61.300 0.178 0.000 1.129 112 I CB 2.164 40.335 38.000 0.285 0.000 1.288 112 I HN 0.861 nan 8.210 nan 0.000 0.444 113 T N 0.514 115.129 114.554 0.101 0.000 2.899 113 T HA 0.198 4.550 4.350 0.004 0.000 0.295 113 T C 0.894 175.635 174.700 0.070 0.000 1.033 113 T CA -0.211 61.950 62.100 0.102 0.000 1.084 113 T CB 1.268 70.207 68.868 0.117 0.000 0.979 113 T HN 0.764 nan 8.240 nan 0.000 0.532 114 T N -1.898 112.701 114.554 0.074 0.000 3.040 114 T HA 0.441 4.793 4.350 0.004 0.000 0.266 114 T C 0.474 175.230 174.700 0.094 0.000 1.005 114 T CA 0.140 62.284 62.100 0.073 0.000 0.906 114 T CB -0.526 68.380 68.868 0.065 0.000 1.082 114 T HN 1.102 nan 8.240 nan 0.000 0.531 115 V N -2.688 117.297 119.914 0.120 0.000 3.232 115 V HA 0.756 4.879 4.120 0.004 0.000 0.303 115 V C -0.377 175.781 176.094 0.106 0.000 1.311 115 V CA -1.487 60.889 62.300 0.128 0.000 1.061 115 V CB 1.470 33.406 31.823 0.188 0.000 1.085 115 V HN -0.066 nan 8.190 nan 0.000 0.447 116 V N 2.080 122.050 119.914 0.093 0.000 2.599 116 V HA 0.378 4.500 4.120 0.004 0.000 0.300 116 V C 1.108 177.176 176.094 -0.043 0.000 1.034 116 V CA 1.172 63.504 62.300 0.053 0.000 1.115 116 V CB 0.842 32.709 31.823 0.074 0.000 0.934 116 V HN 1.245 nan 8.190 nan 0.000 0.485 117 T N -0.327 114.081 114.554 -0.242 0.000 3.585 117 T HA 0.186 4.538 4.350 0.004 0.000 0.252 117 T C 0.906 175.092 174.700 -0.857 0.000 1.382 117 T CA -0.199 61.316 62.100 -0.974 0.000 1.584 117 T CB 0.568 68.954 68.868 -0.803 0.000 0.892 117 T HN 0.463 nan 8.240 nan 0.000 0.671 118 S N 0.769 116.257 115.700 -0.353 0.000 2.442 118 S HA -0.050 4.422 4.470 0.004 0.000 0.236 118 S C 1.462 176.036 174.600 -0.044 0.000 1.007 118 S CA 1.042 59.195 58.200 -0.079 0.000 0.965 118 S CB -0.535 62.709 63.200 0.074 0.000 0.773 118 S HN 1.018 nan 8.310 nan 0.000 0.504 119 W N 1.355 122.663 121.300 0.014 0.000 2.611 119 W HA 0.176 4.838 4.660 0.003 0.000 0.251 119 W C 0.962 177.474 176.519 -0.011 0.000 1.265 119 W CA 0.168 57.508 57.345 -0.008 0.000 1.295 119 W CB -0.686 28.755 29.460 -0.031 0.000 1.129 119 W HN 0.127 nan 8.180 nan 0.000 0.630 120 L N 1.010 121.965 121.223 -0.447 0.000 2.558 120 L HA 0.085 4.428 4.340 0.004 0.000 0.225 120 L C 0.304 177.136 176.870 -0.063 0.000 1.128 120 L CA 0.016 54.683 54.840 -0.289 0.000 0.868 120 L CB -0.789 40.852 42.059 -0.696 0.000 1.006 120 L HN -0.219 nan 8.230 nan 0.000 0.454 121 D N 1.218 121.632 120.400 0.024 0.000 2.458 121 D HA 0.232 4.874 4.640 0.004 0.000 0.243 121 D C 1.277 177.554 176.300 -0.038 0.000 1.146 121 D CA 1.300 55.397 54.000 0.162 0.000 0.877 121 D CB 1.134 42.014 40.800 0.133 0.000 1.176 121 D HN 0.265 nan 8.370 nan 0.000 0.461 122 G N 2.288 110.962 108.800 -0.209 0.000 2.176 122 G HA2 -0.365 3.598 3.960 0.004 0.000 0.253 122 G HA3 -0.365 3.598 3.960 0.004 0.000 0.253 122 G C 1.032 175.184 174.900 -1.247 0.000 0.979 122 G CA 0.566 45.161 45.100 -0.841 0.000 0.641 122 G HN 0.532 nan 8.290 nan 0.000 0.530 123 K N -0.863 119.198 120.400 -0.567 0.000 2.424 123 K HA 0.223 4.545 4.320 0.004 0.000 0.198 123 K C 0.339 176.783 176.600 -0.260 0.000 1.190 123 K CA 0.087 56.150 56.287 -0.374 0.000 0.935 123 K CB 0.589 32.998 32.500 -0.152 0.000 1.087 123 K HN 0.494 nan 8.250 nan 0.000 0.524 124 H N 0.438 119.723 119.070 0.358 0.000 2.600 124 H HA 0.250 4.809 4.556 0.004 0.000 0.357 124 H C -0.960 174.728 175.328 0.599 0.000 1.106 124 H CA -0.784 55.584 56.048 0.532 0.000 1.193 124 H CB 2.247 32.377 29.762 0.613 0.000 1.594 124 H HN -0.236 nan 8.280 nan 0.000 0.526 125 V N 4.146 124.362 119.914 0.504 0.000 2.427 125 V HA 0.021 4.143 4.120 0.004 0.000 0.268 125 V C 0.615 176.865 176.094 0.260 0.000 1.046 125 V CA -0.465 62.011 62.300 0.294 0.000 0.970 125 V CB 0.818 32.695 31.823 0.091 0.000 1.001 125 V HN 0.418 nan 8.190 nan 0.000 0.476 126 V N 7.095 127.060 119.914 0.085 0.000 2.555 126 V HA 0.221 4.344 4.120 0.004 0.000 0.286 126 V C 0.546 176.718 176.094 0.129 0.000 1.044 126 V CA 0.326 62.573 62.300 -0.088 0.000 1.026 126 V CB 0.632 32.283 31.823 -0.286 0.000 0.981 126 V HN 0.955 nan 8.190 nan 0.000 0.480 127 F N 1.726 121.652 119.950 -0.040 0.000 2.974 127 F HA 0.784 5.313 4.527 0.003 0.000 0.357 127 F C 0.425 176.100 175.800 -0.207 0.000 1.114 127 F CA 0.077 58.078 58.000 0.002 0.000 1.099 127 F CB 0.119 39.075 39.000 -0.074 0.000 1.205 127 F HN 0.594 nan 8.300 nan 0.000 0.535 128 G N 0.235 108.552 108.800 -0.806 0.000 2.548 128 G HA2 0.521 4.483 3.960 0.004 0.000 0.301 128 G HA3 0.521 4.483 3.960 0.004 0.000 0.301 128 G C -2.195 172.279 174.900 -0.709 0.000 1.349 128 G CA -0.638 43.790 45.100 -1.119 0.000 0.792 128 G HN 0.285 nan 8.290 nan 0.000 0.481 129 E N -0.793 119.087 120.200 -0.533 0.000 2.363 129 E HA 0.455 4.808 4.350 0.004 0.000 0.281 129 E C -1.111 175.455 176.600 -0.056 0.000 0.953 129 E CA -0.711 55.587 56.400 -0.171 0.000 0.778 129 E CB 2.611 32.315 29.700 0.007 0.000 1.220 129 E HN 0.379 nan 8.360 nan 0.000 0.431 130 V N 5.664 125.564 119.914 -0.023 0.000 2.529 130 V HA 0.030 4.152 4.120 0.004 0.000 0.292 130 V C 1.252 177.264 176.094 -0.138 0.000 1.028 130 V CA 0.736 62.934 62.300 -0.169 0.000 1.074 130 V CB 0.431 32.148 31.823 -0.177 0.000 0.958 130 V HN 0.651 nan 8.190 nan 0.000 0.481 131 I N -0.221 120.244 120.570 -0.176 0.000 4.181 131 I HA 0.560 4.732 4.170 0.004 0.000 0.331 131 I C 0.230 176.280 176.117 -0.112 0.000 1.312 131 I CA 0.229 61.465 61.300 -0.107 0.000 1.146 131 I CB 0.844 38.800 38.000 -0.073 0.000 1.074 131 I HN 0.566 nan 8.210 nan 0.000 0.402 132 D N 0.203 120.504 120.400 -0.166 0.000 2.717 132 D HA 0.492 5.135 4.640 0.004 0.000 0.223 132 D C 0.287 176.485 176.300 -0.169 0.000 1.240 132 D CA 0.573 54.493 54.000 -0.132 0.000 0.801 132 D CB 2.028 42.766 40.800 -0.103 0.000 1.556 132 D HN 0.270 nan 8.370 nan 0.000 0.462 133 G N 2.174 110.905 108.800 -0.114 0.000 2.132 133 G HA2 -0.313 3.650 3.960 0.004 0.000 0.228 133 G HA3 -0.313 3.650 3.960 0.004 0.000 0.228 133 G C 0.971 175.812 174.900 -0.098 0.000 1.000 133 G CA 0.623 45.662 45.100 -0.102 0.000 0.693 133 G HN 0.460 nan 8.290 nan 0.000 0.515 134 M N 1.791 121.338 119.600 -0.087 0.000 2.279 134 M HA -0.032 4.450 4.480 0.004 0.000 0.264 134 M C 2.460 178.737 176.300 -0.040 0.000 1.062 134 M CA 2.331 57.593 55.300 -0.063 0.000 1.099 134 M CB -0.432 32.140 32.600 -0.047 0.000 1.394 134 M HN 0.578 nan 8.290 nan 0.000 0.426 135 N N -0.407 118.273 118.700 -0.034 0.000 2.223 135 N HA -0.129 4.613 4.740 0.004 0.000 0.185 135 N C 1.435 176.932 175.510 -0.021 0.000 1.016 135 N CA 1.983 55.020 53.050 -0.022 0.000 0.863 135 N CB -1.019 37.457 38.487 -0.018 0.000 0.983 135 N HN 0.373 nan 8.380 nan 0.000 0.429 136 V N 1.044 120.943 119.914 -0.025 0.000 2.379 136 V HA -0.129 3.993 4.120 0.004 0.000 0.245 136 V C 2.761 178.837 176.094 -0.031 0.000 1.044 136 V CA 0.953 63.244 62.300 -0.016 0.000 1.036 136 V CB -0.482 31.340 31.823 -0.001 0.000 0.664 136 V HN 0.099 nan 8.190 nan 0.000 0.453 137 V N 0.129 120.020 119.914 -0.037 0.000 2.324 137 V HA -0.326 3.796 4.120 0.004 0.000 0.250 137 V C 2.451 178.520 176.094 -0.042 0.000 1.060 137 V CA 2.207 64.482 62.300 -0.042 0.000 1.042 137 V CB -0.773 31.037 31.823 -0.021 0.000 0.650 137 V HN 0.551 nan 8.190 nan 0.000 0.450 138 K N 0.044 120.429 120.400 -0.025 0.000 2.148 138 K HA -0.065 4.257 4.320 0.004 0.000 0.204 138 K C 2.272 178.861 176.600 -0.018 0.000 1.050 138 K CA 1.307 57.585 56.287 -0.015 0.000 0.942 138 K CB -0.353 32.143 32.500 -0.006 0.000 0.724 138 K HN 0.494 nan 8.250 nan 0.000 0.446 139 A N 1.399 124.206 122.820 -0.022 0.000 1.930 139 A HA -0.107 4.215 4.320 0.004 0.000 0.217 139 A C 2.083 179.648 177.584 -0.032 0.000 1.175 139 A CA 1.112 53.138 52.037 -0.018 0.000 0.627 139 A CB -0.463 18.531 19.000 -0.011 0.000 0.815 139 A HN 0.144 nan 8.150 nan 0.000 0.443 140 I N -0.642 119.889 120.570 -0.065 0.000 2.202 140 I HA -0.244 3.928 4.170 0.004 0.000 0.242 140 I C 2.530 178.599 176.117 -0.080 0.000 1.091 140 I CA 1.668 62.903 61.300 -0.109 0.000 1.368 140 I CB -0.378 37.471 38.000 -0.252 0.000 1.058 140 I HN 0.509 nan 8.210 nan 0.000 0.410 141 E N 1.478 121.639 120.200 -0.064 0.000 2.130 141 E HA -0.289 4.063 4.350 0.004 0.000 0.196 141 E C 2.179 178.775 176.600 -0.007 0.000 0.998 141 E CA 1.514 57.896 56.400 -0.029 0.000 0.806 141 E CB -0.046 29.649 29.700 -0.008 0.000 0.738 141 E HN 0.513 nan 8.360 nan 0.000 0.459 142 A N 0.785 123.601 122.820 -0.006 0.000 2.121 142 A HA -0.126 4.196 4.320 0.004 0.000 0.218 142 A C 1.632 179.220 177.584 0.007 0.000 1.154 142 A CA 1.011 53.050 52.037 0.004 0.000 0.679 142 A CB -0.154 18.848 19.000 0.003 0.000 0.795 142 A HN 0.202 nan 8.150 nan 0.000 0.458 143 E N 0.170 120.371 120.200 0.002 0.000 2.489 143 E HA 0.086 4.439 4.350 0.004 0.000 0.193 143 E C 1.109 177.721 176.600 0.019 0.000 1.057 143 E CA 0.462 56.869 56.400 0.011 0.000 0.866 143 E CB -0.147 29.560 29.700 0.012 0.000 0.916 143 E HN 0.518 nan 8.360 nan 0.000 0.500 144 G N 1.028 109.838 108.800 0.016 0.000 2.563 144 G HA2 0.372 4.334 3.960 0.004 0.000 0.283 144 G HA3 0.372 4.334 3.960 0.004 0.000 0.283 144 G C -0.058 174.860 174.900 0.031 0.000 1.309 144 G CA 0.041 45.156 45.100 0.026 0.000 1.022 144 G HN 0.177 nan 8.290 nan 0.000 0.501 145 S N -2.899 112.823 115.700 0.036 0.000 2.638 145 S HA 0.573 5.045 4.470 0.004 0.000 0.274 145 S C 1.143 175.767 174.600 0.040 0.000 1.157 145 S CA 0.214 58.434 58.200 0.034 0.000 0.826 145 S CB 1.238 64.457 63.200 0.032 0.000 1.139 145 S HN 1.226 nan 8.310 nan 0.000 0.474 146 G N 1.207 110.026 108.800 0.032 0.000 2.442 146 G HA2 -0.179 3.783 3.960 0.004 0.000 0.219 146 G HA3 -0.179 3.783 3.960 0.004 0.000 0.219 146 G C 1.461 176.381 174.900 0.033 0.000 1.141 146 G CA 1.298 46.416 45.100 0.030 0.000 0.763 146 G HN 1.361 nan 8.290 nan 0.000 0.554 147 S N -0.701 115.018 115.700 0.032 0.000 2.522 147 S HA 0.339 4.811 4.470 0.004 0.000 0.227 147 S C 1.957 176.584 174.600 0.045 0.000 0.986 147 S CA 1.019 59.239 58.200 0.034 0.000 0.929 147 S CB -0.053 63.164 63.200 0.030 0.000 0.769 147 S HN 1.592 nan 8.310 nan 0.000 0.529 148 G N 1.162 109.992 108.800 0.049 0.000 2.194 148 G HA2 -0.282 3.680 3.960 0.004 0.000 0.236 148 G HA3 -0.282 3.680 3.960 0.004 0.000 0.236 148 G C 0.000 174.928 174.900 0.046 0.000 0.987 148 G CA 0.127 45.255 45.100 0.046 0.000 0.635 148 G HN 0.730 nan 8.290 nan 0.000 0.520 149 K N 1.895 122.325 120.400 0.051 0.000 2.412 149 K HA 0.412 4.735 4.320 0.004 0.000 0.284 149 K C -2.241 174.394 176.600 0.059 0.000 1.046 149 K CA -1.361 54.962 56.287 0.061 0.000 0.999 149 K CB 0.672 33.203 32.500 0.053 0.000 0.941 149 K HN 0.106 nan 8.250 nan 0.000 0.474 150 P HA 0.126 nan 4.420 nan 0.000 0.275 150 P C -0.443 176.892 177.300 0.059 0.000 1.228 150 P CA -0.250 62.893 63.100 0.072 0.000 0.786 150 P CB 0.777 32.543 31.700 0.110 0.000 0.927 151 R N 0.354 120.882 120.500 0.046 0.000 2.275 151 R HA 0.128 4.470 4.340 0.004 0.000 0.199 151 R C 0.583 176.904 176.300 0.036 0.000 0.989 151 R CA 0.544 56.666 56.100 0.036 0.000 1.016 151 R CB -0.032 30.285 30.300 0.028 0.000 0.918 151 R HN 0.629 nan 8.270 nan 0.000 0.473 152 S N -0.547 115.180 115.700 0.045 0.000 2.625 152 S HA 0.332 4.804 4.470 0.004 0.000 0.271 152 S C -0.983 173.654 174.600 0.062 0.000 1.161 152 S CA -1.167 57.059 58.200 0.043 0.000 0.820 152 S CB 2.119 65.341 63.200 0.037 0.000 1.137 152 S HN 0.114 nan 8.310 nan 0.000 0.470 153 R N 1.160 121.690 120.500 0.051 0.000 2.210 153 R HA 0.411 4.753 4.340 0.004 0.000 0.338 153 R C -0.920 175.444 176.300 0.107 0.000 1.062 153 R CA -0.506 55.631 56.100 0.062 0.000 0.902 153 R CB 0.013 30.312 30.300 -0.002 0.000 1.050 153 R HN 0.625 nan 8.270 nan 0.000 0.461 154 I N 4.511 125.192 120.570 0.184 0.000 2.306 154 I HA 0.225 4.397 4.170 0.004 0.000 0.288 154 I C 0.101 176.411 176.117 0.322 0.000 1.036 154 I CA -0.169 61.257 61.300 0.211 0.000 1.221 154 I CB 1.090 39.197 38.000 0.179 0.000 1.385 154 I HN 0.709 nan 8.210 nan 0.000 0.472 155 E N 6.194 126.533 120.200 0.232 0.000 2.207 155 E HA 0.482 4.834 4.350 0.004 0.000 0.270 155 E C -0.688 176.016 176.600 0.173 0.000 0.927 155 E CA -0.795 55.729 56.400 0.207 0.000 0.799 155 E CB 1.990 31.769 29.700 0.132 0.000 1.172 155 E HN 0.441 nan 8.360 nan 0.000 0.404 156 I N 4.439 125.061 120.570 0.086 0.000 2.260 156 I HA 0.084 4.256 4.170 0.004 0.000 0.297 156 I C 1.074 177.202 176.117 0.018 0.000 1.143 156 I CA -0.039 61.244 61.300 -0.030 0.000 1.271 156 I CB 0.664 38.461 38.000 -0.338 0.000 1.461 156 I HN 0.650 nan 8.210 nan 0.000 0.530 157 A N 5.996 128.862 122.820 0.077 0.000 1.969 157 A HA -0.061 4.262 4.320 0.004 0.000 0.218 157 A C 1.127 178.756 177.584 0.075 0.000 1.169 157 A CA 1.251 53.335 52.037 0.078 0.000 0.635 157 A CB 0.092 19.149 19.000 0.095 0.000 0.810 157 A HN 0.656 nan 8.150 nan 0.000 0.445 158 K N -1.474 118.986 120.400 0.101 0.000 2.546 158 K HA 0.511 4.834 4.320 0.004 0.000 0.264 158 K C -1.600 175.012 176.600 0.020 0.000 0.937 158 K CA -0.354 55.997 56.287 0.106 0.000 0.833 158 K CB 1.870 34.506 32.500 0.227 0.000 1.378 158 K HN 0.560 nan 8.250 nan 0.000 0.432 159 C N -0.101 119.090 119.300 -0.182 0.000 3.311 159 C HA 1.023 5.485 4.460 0.004 0.000 0.325 159 C C 0.072 174.670 174.990 -0.654 0.000 1.352 159 C CA 0.002 58.668 59.018 -0.587 0.000 1.308 159 C CB 0.692 28.349 27.740 -0.138 0.000 1.619 159 C HN 1.081 nan 8.230 nan 0.000 0.469 160 G N -0.355 107.933 108.800 -0.854 0.000 2.327 160 G HA2 0.628 4.590 3.960 0.004 0.000 0.291 160 G HA3 0.628 4.590 3.960 0.004 0.000 0.291 160 G C -1.029 173.845 174.900 -0.042 0.000 1.290 160 G CA 0.180 45.110 45.100 -0.284 0.000 0.857 160 G HN 2.272 nan 8.290 nan 0.000 0.520 161 V N -1.688 118.312 119.914 0.143 0.000 2.785 161 V HA 0.810 4.932 4.120 0.004 0.000 0.300 161 V C 0.883 177.154 176.094 0.295 0.000 1.062 161 V CA -0.073 62.340 62.300 0.188 0.000 1.029 161 V CB 0.211 32.088 31.823 0.090 0.000 1.024 161 V HN 1.954 nan 8.190 nan 0.000 0.477 162 C N 0.000 119.435 119.300 0.225 0.000 2.653 162 C HA 0.000 4.462 4.460 0.004 0.000 0.325 162 C CA 0.000 59.096 59.018 0.130 0.000 1.963 162 C CB 0.000 27.801 27.740 0.102 0.000 2.134 162 C HN 0.000 nan 8.230 nan 0.000 0.568