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 3c0u_1_A DATA FIRST_RESID 0 DATA SEQUENCE GHALKATIYK ATVNVADLDR NQFLDASLTL ARHPSETQER XXLRLLAWLK DATA SEQUENCE YADERLQFTR XXXXDDEPEA WLRNDHLGID LWIELGLPDE RRIKKACTQA DATA SEQUENCE AEVALFTYNS RAAQIWWQQN QSKCVQFANL SVWYLDDEQL AKVSAFADRT DATA SEQUENCE XTLQATIQDG VIWLSDDKNN LEVNLTAWQQ P 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 0 G C 0.000 174.904 174.900 0.007 0.000 0.946 0 G CA 0.000 45.104 45.100 0.007 0.000 0.502 1 H N -1.170 117.904 119.070 0.007 0.000 2.913 1 H HA 0.806 5.359 4.556 -0.004 0.000 0.365 1 H C 0.562 175.894 175.328 0.007 0.000 1.155 1 H CA 1.162 57.214 56.048 0.006 0.000 1.417 1 H CB 0.779 30.543 29.762 0.005 0.000 1.386 1 H HN 2.197 nan 8.280 nan 0.000 0.614 2 A N 0.773 123.597 122.820 0.008 0.000 2.612 2 A HA 0.545 4.863 4.320 -0.004 0.000 0.293 2 A C -1.253 176.340 177.584 0.014 0.000 1.075 2 A CA -0.501 51.541 52.037 0.009 0.000 0.680 2 A CB 1.313 20.319 19.000 0.009 0.000 1.279 2 A HN 1.108 nan 8.150 nan 0.000 0.411 3 L N 1.019 122.252 121.223 0.017 0.000 2.312 3 L HA 0.667 5.005 4.340 -0.004 0.000 0.281 3 L C 0.680 177.582 176.870 0.053 0.000 1.070 3 L CA 0.343 55.205 54.840 0.037 0.000 0.805 3 L CB 0.944 43.020 42.059 0.027 0.000 1.174 3 L HN 0.964 nan 8.230 nan 0.000 0.434 4 K N 3.970 124.421 120.400 0.085 0.000 2.316 4 K HA 0.802 5.119 4.320 -0.004 0.000 0.289 4 K C -0.367 176.276 176.600 0.073 0.000 1.070 4 K CA 0.256 56.579 56.287 0.060 0.000 0.928 4 K CB 0.255 32.782 32.500 0.046 0.000 1.039 4 K HN 1.132 nan 8.250 nan 0.000 0.480 5 A N 1.367 124.205 122.820 0.030 0.000 2.586 5 A HA 0.736 5.054 4.320 -0.004 0.000 0.291 5 A C -0.412 177.182 177.584 0.017 0.000 1.062 5 A CA -0.505 51.550 52.037 0.031 0.000 0.666 5 A CB 0.830 19.867 19.000 0.062 0.000 1.281 5 A HN 0.645 nan 8.150 nan 0.000 0.421 6 T N 2.148 116.731 114.554 0.047 0.000 2.799 6 T HA 0.522 4.870 4.350 -0.004 0.000 0.286 6 T C 0.011 174.762 174.700 0.085 0.000 0.973 6 T CA -0.187 61.931 62.100 0.030 0.000 1.035 6 T CB 0.371 69.273 68.868 0.058 0.000 0.932 6 T HN 0.401 nan 8.240 nan 0.000 0.469 7 I N 3.760 124.304 120.570 -0.043 0.000 2.331 7 I HA 0.328 4.495 4.170 -0.004 0.000 0.292 7 I C -0.627 175.431 176.117 -0.098 0.000 0.998 7 I CA -0.795 60.505 61.300 -0.000 0.000 1.267 7 I CB 0.392 38.373 38.000 -0.032 0.000 1.386 7 I HN 0.598 nan 8.210 nan 0.000 0.476 8 Y N 5.310 125.561 120.300 -0.081 0.000 2.393 8 Y HA 0.469 5.017 4.550 -0.003 0.000 0.341 8 Y C 0.329 176.181 175.900 -0.080 0.000 0.988 8 Y CA -0.894 57.158 58.100 -0.080 0.000 1.078 8 Y CB 1.692 40.093 38.460 -0.098 0.000 1.203 8 Y HN 0.319 nan 8.280 nan 0.000 0.453 9 K N 2.081 122.516 120.400 0.058 0.000 2.259 9 K HA 0.884 5.201 4.320 -0.004 0.000 0.252 9 K C -1.139 175.467 176.600 0.010 0.000 0.936 9 K CA -0.924 55.370 56.287 0.012 0.000 0.810 9 K CB 2.465 34.957 32.500 -0.013 0.000 1.143 9 K HN 0.708 nan 8.250 nan 0.000 0.427 10 A N 1.819 124.624 122.820 -0.025 0.000 2.375 10 A HA 0.441 4.759 4.320 -0.004 0.000 0.295 10 A C -0.663 176.887 177.584 -0.056 0.000 1.066 10 A CA -0.670 51.347 52.037 -0.034 0.000 0.722 10 A CB 0.925 19.892 19.000 -0.055 0.000 1.206 10 A HN 0.526 nan 8.150 nan 0.000 0.435 11 T N 2.576 117.113 114.554 -0.028 0.000 2.728 11 T HA 0.506 4.854 4.350 -0.004 0.000 0.296 11 T C 0.213 174.905 174.700 -0.012 0.000 0.940 11 T CA -0.189 61.898 62.100 -0.022 0.000 1.013 11 T CB 0.468 69.334 68.868 -0.003 0.000 0.912 11 T HN 1.326 nan 8.240 nan 0.000 0.484 12 V N 1.627 121.531 119.914 -0.016 0.000 2.680 12 V HA 0.682 4.799 4.120 -0.004 0.000 0.309 12 V C -0.479 175.649 176.094 0.057 0.000 1.052 12 V CA -1.066 61.243 62.300 0.015 0.000 0.908 12 V CB 2.105 33.928 31.823 0.001 0.000 1.001 12 V HN 0.809 nan 8.190 nan 0.000 0.431 13 N N 2.720 121.461 118.700 0.068 0.000 2.372 13 N HA 0.599 5.336 4.740 -0.004 0.000 0.285 13 N C -1.668 173.899 175.510 0.095 0.000 1.008 13 N CA -0.282 52.821 53.050 0.088 0.000 0.880 13 N CB 2.241 40.775 38.487 0.077 0.000 1.239 13 N HN 0.659 nan 8.380 nan 0.000 0.484 14 V N 1.989 121.968 119.914 0.109 0.000 2.444 14 V HA 0.623 4.741 4.120 -0.004 0.000 0.294 14 V C -0.216 175.908 176.094 0.050 0.000 1.022 14 V CA -0.860 61.481 62.300 0.068 0.000 0.850 14 V CB 1.160 33.016 31.823 0.055 0.000 0.992 14 V HN 0.794 nan 8.190 nan 0.000 0.426 15 A N 3.103 125.942 122.820 0.032 0.000 2.328 15 A HA 0.540 4.858 4.320 -0.004 0.000 0.318 15 A C -0.436 177.034 177.584 -0.189 0.000 1.347 15 A CA -0.415 51.608 52.037 -0.023 0.000 0.842 15 A CB 0.351 19.499 19.000 0.247 0.000 1.148 15 A HN 0.733 nan 8.150 nan 0.000 0.499 16 D N 3.415 123.566 120.400 -0.415 0.000 2.380 16 D HA 0.305 4.942 4.640 -0.004 0.000 0.230 16 D C 0.697 176.773 176.300 -0.375 0.000 1.154 16 D CA -0.158 53.648 54.000 -0.323 0.000 0.859 16 D CB 0.825 41.445 40.800 -0.300 0.000 1.045 16 D HN 0.511 nan 8.370 nan 0.000 0.495 17 L N 2.482 123.599 121.223 -0.176 0.000 2.446 17 L HA 0.019 4.356 4.340 -0.004 0.000 0.219 17 L C 1.520 178.360 176.870 -0.051 0.000 1.116 17 L CA 0.170 54.964 54.840 -0.076 0.000 0.844 17 L CB 0.102 42.177 42.059 0.027 0.000 0.970 17 L HN 0.219 nan 8.230 nan 0.000 0.457 18 D N 0.680 121.038 120.400 -0.070 0.000 2.120 18 D HA -0.094 4.543 4.640 -0.004 0.000 0.202 18 D C 2.216 178.480 176.300 -0.060 0.000 0.972 18 D CA 1.133 55.105 54.000 -0.047 0.000 0.837 18 D CB 0.055 40.826 40.800 -0.047 0.000 0.989 18 D HN 0.194 nan 8.370 nan 0.000 0.469 19 R N -0.083 120.351 120.500 -0.111 0.000 2.240 19 R HA 0.053 4.391 4.340 -0.004 0.000 0.203 19 R C -0.095 176.136 176.300 -0.116 0.000 1.011 19 R CA 0.026 56.062 56.100 -0.107 0.000 1.007 19 R CB 0.119 30.337 30.300 -0.136 0.000 0.911 19 R HN -0.025 nan 8.270 nan 0.000 0.468 20 N N 1.458 120.050 118.700 -0.181 0.000 2.727 20 N HA -0.196 4.541 4.740 -0.004 0.000 0.251 20 N C -1.109 174.204 175.510 -0.328 0.000 1.040 20 N CA 0.882 53.815 53.050 -0.196 0.000 0.712 20 N CB -0.961 37.575 38.487 0.082 0.000 0.912 20 N HN 0.280 nan 8.380 nan 0.000 0.545 21 Q N 0.339 119.779 119.800 -0.600 0.000 2.347 21 Q HA 0.632 4.969 4.340 -0.004 0.000 0.262 21 Q C -1.396 174.195 176.000 -0.681 0.000 0.980 21 Q CA -0.306 55.245 55.803 -0.420 0.000 0.867 21 Q CB 0.485 29.063 28.738 -0.267 0.000 1.242 21 Q HN 0.211 nan 8.270 nan 0.000 0.453 22 F N 4.605 124.555 119.950 0.000 0.000 2.518 22 F HA 0.626 5.150 4.527 -0.005 0.000 0.323 22 F C -0.685 175.128 175.800 0.021 0.000 1.129 22 F CA -0.879 57.127 58.000 0.011 0.000 0.920 22 F CB 1.672 40.678 39.000 0.010 0.000 1.160 22 F HN 0.549 nan 8.300 nan 0.000 0.440 23 L N 2.964 124.296 121.223 0.181 0.000 2.505 23 L HA 0.628 4.965 4.340 -0.004 0.000 0.259 23 L C -1.928 175.028 176.870 0.144 0.000 0.952 23 L CA -0.455 54.469 54.840 0.141 0.000 0.840 23 L CB 2.341 44.464 42.059 0.107 0.000 1.358 23 L HN 0.426 nan 8.230 nan 0.000 0.409 24 D N 3.316 123.791 120.400 0.126 0.000 2.256 24 D HA 0.797 5.434 4.640 -0.004 0.000 0.246 24 D C -0.923 175.442 176.300 0.110 0.000 1.042 24 D CA -0.023 54.040 54.000 0.105 0.000 0.841 24 D CB 2.309 43.153 40.800 0.073 0.000 1.223 24 D HN 0.793 nan 8.370 nan 0.000 0.470 25 A N 0.895 123.764 122.820 0.082 0.000 2.594 25 A HA 0.604 4.921 4.320 -0.004 0.000 0.295 25 A C -0.905 176.650 177.584 -0.047 0.000 1.071 25 A CA -0.744 51.315 52.037 0.037 0.000 0.685 25 A CB 1.579 20.625 19.000 0.077 0.000 1.285 25 A HN 0.393 nan 8.150 nan 0.000 0.405 26 S N 1.493 117.155 115.700 -0.064 0.000 2.498 26 S HA 0.686 5.153 4.470 -0.004 0.000 0.324 26 S C -0.518 174.002 174.600 -0.133 0.000 1.071 26 S CA -0.539 57.612 58.200 -0.083 0.000 1.113 26 S CB -0.018 63.159 63.200 -0.039 0.000 0.976 26 S HN 0.630 nan 8.310 nan 0.000 0.462 27 L N 2.892 123.999 121.223 -0.194 0.000 2.357 27 L HA 0.591 4.929 4.340 -0.004 0.000 0.273 27 L C 0.152 176.970 176.870 -0.087 0.000 1.080 27 L CA -0.585 54.123 54.840 -0.220 0.000 0.803 27 L CB 1.541 43.377 42.059 -0.372 0.000 1.174 27 L HN 0.593 nan 8.230 nan 0.000 0.443 28 T N 3.161 117.698 114.554 -0.027 0.000 2.840 28 T HA 0.618 4.965 4.350 -0.004 0.000 0.287 28 T C -0.540 174.155 174.700 -0.008 0.000 0.991 28 T CA -0.417 61.681 62.100 -0.003 0.000 0.964 28 T CB 1.314 70.186 68.868 0.007 0.000 0.954 28 T HN 0.164 nan 8.240 nan 0.000 0.438 29 L N 2.728 123.911 121.223 -0.066 0.000 2.322 29 L HA 0.776 5.113 4.340 -0.004 0.000 0.281 29 L C 0.135 176.961 176.870 -0.073 0.000 1.014 29 L CA -0.673 54.043 54.840 -0.207 0.000 0.815 29 L CB 1.615 43.453 42.059 -0.367 0.000 1.247 29 L HN 0.741 nan 8.230 nan 0.000 0.421 30 A N 3.723 126.479 122.820 -0.107 0.000 2.258 30 A HA 0.662 4.979 4.320 -0.004 0.000 0.316 30 A C -0.311 177.240 177.584 -0.054 0.000 1.279 30 A CA -0.550 51.470 52.037 -0.028 0.000 0.876 30 A CB 0.416 19.404 19.000 -0.020 0.000 1.170 30 A HN 0.714 nan 8.150 nan 0.000 0.520 31 R N 3.109 123.616 120.500 0.013 0.000 2.265 31 R HA 0.251 4.589 4.340 -0.004 0.000 0.328 31 R C -0.559 175.770 176.300 0.048 0.000 0.969 31 R CA -0.470 55.618 56.100 -0.019 0.000 0.832 31 R CB 0.416 30.679 30.300 -0.062 0.000 1.139 31 R HN 0.953 nan 8.270 nan 0.000 0.457 32 H N 5.429 124.470 119.070 -0.048 0.000 2.615 32 H HA 0.152 4.705 4.556 -0.004 0.000 0.363 32 H C -1.767 173.547 175.328 -0.022 0.000 1.148 32 H CA -1.651 54.379 56.048 -0.030 0.000 1.401 32 H CB 1.871 31.610 29.762 -0.039 0.000 1.461 32 H HN 0.460 nan 8.280 nan 0.000 0.588 33 P HA -0.175 nan 4.420 nan 0.000 0.220 33 P C 1.363 178.564 177.300 -0.165 0.000 1.144 33 P CA 1.809 64.705 63.100 -0.341 0.000 0.800 33 P CB 0.083 31.549 31.700 -0.389 0.000 0.772 34 S N -1.860 113.820 115.700 -0.033 0.000 2.515 34 S HA -0.078 4.389 4.470 -0.004 0.000 0.231 34 S C 0.852 175.496 174.600 0.074 0.000 0.987 34 S CA 0.171 58.446 58.200 0.125 0.000 0.936 34 S CB -0.685 62.684 63.200 0.281 0.000 0.766 34 S HN 0.195 nan 8.310 nan 0.000 0.528 35 E N 2.686 122.913 120.200 0.045 0.000 2.174 35 E HA 0.269 4.616 4.350 -0.004 0.000 0.282 35 E C -0.120 176.452 176.600 -0.047 0.000 0.992 35 E CA -0.436 55.957 56.400 -0.012 0.000 0.803 35 E CB 0.985 30.656 29.700 -0.048 0.000 1.090 35 E HN 0.486 nan 8.360 nan 0.000 0.396 36 T N 1.019 115.544 114.554 -0.048 0.000 2.860 36 T HA -0.001 4.346 4.350 -0.004 0.000 0.299 36 T C 1.161 175.793 174.700 -0.114 0.000 1.045 36 T CA -0.385 61.680 62.100 -0.058 0.000 1.071 36 T CB 1.435 70.284 68.868 -0.032 0.000 0.985 36 T HN 0.630 nan 8.240 nan 0.000 0.537 37 Q N 0.428 120.166 119.800 -0.103 0.000 2.112 37 Q HA -0.209 4.128 4.340 -0.004 0.000 0.206 37 Q C 2.191 178.085 176.000 -0.176 0.000 0.987 37 Q CA 2.161 57.879 55.803 -0.142 0.000 0.858 37 Q CB -0.134 28.555 28.738 -0.081 0.000 0.905 37 Q HN 0.873 nan 8.270 nan 0.000 0.420 38 E N 0.198 120.308 120.200 -0.150 0.000 2.038 38 E HA -0.175 4.172 4.350 -0.004 0.000 0.195 38 E C 1.211 177.628 176.600 -0.306 0.000 1.000 38 E CA 0.465 56.751 56.400 -0.190 0.000 0.803 38 E CB -0.170 29.439 29.700 -0.153 0.000 0.750 38 E HN 0.207 nan 8.360 nan 0.000 0.448 43 R N 0.057 120.384 120.500 -0.289 0.000 2.112 43 R HA -0.166 4.172 4.340 -0.004 0.000 0.242 43 R C 1.908 178.196 176.300 -0.021 0.000 1.137 43 R CA 2.236 58.225 56.100 -0.185 0.000 0.944 43 R CB -0.698 29.424 30.300 -0.297 0.000 0.857 43 R HN 0.342 nan 8.270 nan 0.000 0.435 44 L N 1.131 122.301 121.223 -0.088 0.000 2.017 44 L HA -0.162 4.175 4.340 -0.004 0.000 0.208 44 L C 2.174 179.062 176.870 0.030 0.000 1.073 44 L CA 1.499 56.360 54.840 0.035 0.000 0.745 44 L CB -0.826 41.178 42.059 -0.092 0.000 0.894 44 L HN 0.138 nan 8.230 nan 0.000 0.432 45 L N -0.084 121.069 121.223 -0.117 0.000 2.012 45 L HA -0.150 4.188 4.340 -0.004 0.000 0.210 45 L C 2.559 179.315 176.870 -0.190 0.000 1.073 45 L CA 2.157 56.901 54.840 -0.160 0.000 0.748 45 L CB -1.107 40.823 42.059 -0.214 0.000 0.891 45 L HN 0.319 nan 8.230 nan 0.000 0.431 46 A N -1.131 121.458 122.820 -0.384 0.000 1.873 46 A HA -0.341 3.976 4.320 -0.004 0.000 0.218 46 A C 2.191 179.738 177.584 -0.062 0.000 1.193 46 A CA 2.205 53.887 52.037 -0.591 0.000 0.629 46 A CB -1.710 16.728 19.000 -0.937 0.000 0.826 46 A HN 0.744 nan 8.150 nan 0.000 0.447 47 W N 0.485 121.720 121.300 -0.108 0.000 2.338 47 W HA -0.191 4.467 4.660 -0.004 0.000 0.304 47 W C 1.927 178.408 176.519 -0.065 0.000 1.212 47 W CA 2.054 59.353 57.345 -0.076 0.000 1.264 47 W CB -0.235 29.168 29.460 -0.095 0.000 1.142 47 W HN 0.299 nan 8.180 nan 0.000 0.512 48 L N 0.407 121.787 121.223 0.262 0.000 2.083 48 L HA -0.240 4.097 4.340 -0.004 0.000 0.209 48 L C 2.591 179.391 176.870 -0.116 0.000 1.083 48 L CA 1.667 56.584 54.840 0.129 0.000 0.752 48 L CB -1.010 41.087 42.059 0.064 0.000 0.899 48 L HN -0.046 nan 8.230 nan 0.000 0.433 49 K N 0.018 120.306 120.400 -0.186 0.000 2.057 49 K HA -0.177 4.141 4.320 -0.004 0.000 0.207 49 K C 1.041 177.310 176.600 -0.550 0.000 1.049 49 K CA 1.531 57.583 56.287 -0.391 0.000 0.931 49 K CB 0.005 32.225 32.500 -0.467 0.000 0.714 49 K HN 0.259 nan 8.250 nan 0.000 0.440 50 Y N 0.452 120.608 120.300 -0.241 0.000 2.708 50 Y HA 0.338 4.885 4.550 -0.005 0.000 0.287 50 Y C 0.093 175.674 175.900 -0.533 0.000 1.145 50 Y CA -0.654 57.272 58.100 -0.289 0.000 1.249 50 Y CB 0.314 38.657 38.460 -0.195 0.000 1.152 50 Y HN 0.014 nan 8.280 nan 0.000 0.532 51 A N 1.347 123.845 122.820 -0.536 0.000 2.600 51 A HA 0.023 4.341 4.320 -0.004 0.000 0.244 51 A C 0.199 177.409 177.584 -0.623 0.000 1.016 51 A CA 1.048 52.548 52.037 -0.895 0.000 0.778 51 A CB -0.162 18.588 19.000 -0.416 0.000 0.920 51 A HN 0.493 nan 8.150 nan 0.000 0.513 52 D N 1.198 121.157 120.400 -0.736 0.000 2.717 52 D HA 0.131 4.769 4.640 -0.004 0.000 0.223 52 D C 0.643 176.888 176.300 -0.092 0.000 1.240 52 D CA -0.372 53.456 54.000 -0.287 0.000 0.801 52 D CB 1.014 41.684 40.800 -0.216 0.000 1.556 52 D HN 0.600 nan 8.370 nan 0.000 0.462 53 E N 1.091 121.305 120.200 0.024 0.000 2.160 53 E HA -0.181 4.166 4.350 -0.004 0.000 0.195 53 E C 1.289 177.950 176.600 0.102 0.000 0.991 53 E CA 0.957 57.420 56.400 0.105 0.000 0.810 53 E CB 0.228 29.969 29.700 0.068 0.000 0.742 53 E HN 0.244 nan 8.360 nan 0.000 0.466 54 R N 0.268 120.793 120.500 0.041 0.000 2.276 54 R HA 0.104 4.442 4.340 -0.004 0.000 0.196 54 R C 0.353 176.682 176.300 0.048 0.000 0.961 54 R CA -0.224 55.898 56.100 0.036 0.000 1.024 54 R CB 0.138 30.439 30.300 0.002 0.000 0.940 54 R HN 0.023 nan 8.270 nan 0.000 0.480 55 L N 2.034 123.269 121.223 0.020 0.000 2.433 55 L HA 0.086 4.424 4.340 -0.004 0.000 0.275 55 L C -0.719 176.270 176.870 0.199 0.000 1.128 55 L CA 0.766 55.602 54.840 -0.008 0.000 0.875 55 L CB 0.572 42.413 42.059 -0.363 0.000 1.171 55 L HN 0.055 nan 8.230 nan 0.000 0.463 56 Q N 4.261 124.142 119.800 0.135 0.000 2.377 56 Q HA 0.427 4.764 4.340 -0.004 0.000 0.271 56 Q C -0.984 174.983 176.000 -0.054 0.000 1.077 56 Q CA -0.727 55.124 55.803 0.079 0.000 0.820 56 Q CB 2.074 30.917 28.738 0.176 0.000 1.347 56 Q HN 0.518 nan 8.270 nan 0.000 0.444 57 F N 0.385 120.387 119.950 0.087 0.000 2.399 57 F HA 0.440 4.965 4.527 -0.004 0.000 0.313 57 F C 0.936 176.659 175.800 -0.128 0.000 1.202 57 F CA 0.287 58.257 58.000 -0.049 0.000 1.192 57 F CB 1.251 40.206 39.000 -0.076 0.000 1.256 57 F HN 0.358 nan 8.300 nan 0.000 0.558 58 T N 0.031 114.572 114.554 -0.023 0.000 3.003 58 T HA 0.692 5.040 4.350 -0.004 0.000 0.354 58 T C -0.885 173.676 174.700 -0.231 0.000 1.651 58 T CA -0.446 61.546 62.100 -0.179 0.000 1.103 58 T CB 0.975 69.587 68.868 -0.428 0.000 1.450 58 T HN 1.078 nan 8.240 nan 0.000 0.484 65 D N 0.428 120.814 120.400 -0.023 0.000 2.720 65 D HA 0.183 4.820 4.640 -0.004 0.000 0.285 65 D C -0.363 175.930 176.300 -0.012 0.000 1.359 65 D CA -0.045 53.965 54.000 0.018 0.000 0.818 65 D CB 0.250 41.090 40.800 0.066 0.000 1.108 65 D HN 0.221 nan 8.370 nan 0.000 0.474 66 E N 1.296 121.401 120.200 -0.159 0.000 2.280 66 E HA 0.350 4.698 4.350 -0.004 0.000 0.264 66 E C -2.153 174.135 176.600 -0.521 0.000 1.064 66 E CA -1.858 54.291 56.400 -0.418 0.000 0.900 66 E CB 1.080 30.427 29.700 -0.588 0.000 1.123 66 E HN 0.121 nan 8.360 nan 0.000 0.418 67 P HA -0.019 nan 4.420 nan 0.000 0.272 67 P C 0.064 177.039 177.300 -0.542 0.000 1.254 67 P CA 0.134 62.679 63.100 -0.925 0.000 0.795 67 P CB 0.724 31.396 31.700 -1.713 0.000 1.022 68 E N -0.289 119.745 120.200 -0.276 0.000 2.106 68 E HA 0.083 4.431 4.350 -0.004 0.000 0.192 68 E C 0.488 177.044 176.600 -0.074 0.000 0.984 68 E CA 1.229 57.552 56.400 -0.128 0.000 0.806 68 E CB -0.223 29.471 29.700 -0.010 0.000 0.750 68 E HN 0.601 nan 8.360 nan 0.000 0.458 69 A N -0.711 122.007 122.820 -0.170 0.000 2.594 69 A HA 0.617 4.934 4.320 -0.004 0.000 0.295 69 A C -1.868 175.622 177.584 -0.156 0.000 1.071 69 A CA -0.865 51.086 52.037 -0.143 0.000 0.685 69 A CB 0.805 19.787 19.000 -0.030 0.000 1.285 69 A HN 0.199 nan 8.150 nan 0.000 0.405 70 W N 0.292 121.494 121.300 -0.164 0.000 3.107 70 W HA 0.706 5.363 4.660 -0.004 0.000 0.331 70 W C -2.100 174.360 176.519 -0.099 0.000 1.204 70 W CA -1.755 55.502 57.345 -0.146 0.000 1.184 70 W CB 0.853 30.204 29.460 -0.182 0.000 1.421 70 W HN 0.715 nan 8.180 nan 0.000 0.544 71 L N 3.414 124.722 121.223 0.141 0.000 2.298 71 L HA 0.630 4.968 4.340 -0.004 0.000 0.284 71 L C -0.253 176.571 176.870 -0.076 0.000 1.013 71 L CA -0.835 54.011 54.840 0.011 0.000 0.824 71 L CB 0.917 42.965 42.059 -0.018 0.000 1.221 71 L HN 0.607 nan 8.230 nan 0.000 0.418 72 R N 2.669 123.072 120.500 -0.161 0.000 2.486 72 R HA 0.353 4.691 4.340 -0.004 0.000 0.286 72 R C -0.385 175.856 176.300 -0.099 0.000 0.999 72 R CA -0.525 55.453 56.100 -0.204 0.000 0.993 72 R CB 1.163 31.250 30.300 -0.354 0.000 1.084 72 R HN 0.737 nan 8.270 nan 0.000 0.487 73 N N -0.242 118.419 118.700 -0.065 0.000 2.476 73 N HA 0.102 4.839 4.740 -0.004 0.000 0.287 73 N C -0.168 175.340 175.510 -0.003 0.000 1.262 73 N CA -0.574 52.470 53.050 -0.011 0.000 0.980 73 N CB 0.430 38.933 38.487 0.027 0.000 1.163 73 N HN 0.321 nan 8.380 nan 0.000 0.592 74 D N -1.747 118.673 120.400 0.033 0.000 2.263 74 D HA -0.103 4.534 4.640 -0.004 0.000 0.208 74 D C 0.317 176.546 176.300 -0.119 0.000 0.971 74 D CA 1.392 55.373 54.000 -0.032 0.000 0.867 74 D CB -0.258 40.525 40.800 -0.027 0.000 0.929 74 D HN 0.580 nan 8.370 nan 0.000 0.492 75 H N -0.565 118.481 119.070 -0.039 0.000 2.519 75 H HA 0.335 4.889 4.556 -0.004 0.000 0.289 75 H C 0.795 176.091 175.328 -0.054 0.000 1.040 75 H CA -0.058 55.968 56.048 -0.037 0.000 1.165 75 H CB -0.082 29.664 29.762 -0.027 0.000 1.462 75 H HN -0.076 nan 8.280 nan 0.000 0.555 76 L N -1.843 119.378 121.223 -0.004 0.000 4.937 76 L HA -0.205 4.133 4.340 -0.004 0.000 0.422 76 L C 1.145 177.956 176.870 -0.098 0.000 1.059 76 L CA 0.697 55.493 54.840 -0.072 0.000 1.111 76 L CB -1.831 40.189 42.059 -0.066 0.000 2.033 76 L HN 0.479 nan 8.230 nan 0.000 0.708 77 G N 0.336 109.108 108.800 -0.047 0.000 2.528 77 G HA2 0.645 4.602 3.960 -0.004 0.000 0.289 77 G HA3 0.645 4.602 3.960 -0.004 0.000 0.289 77 G C -0.251 174.593 174.900 -0.094 0.000 1.192 77 G CA -0.575 44.492 45.100 -0.055 0.000 0.921 77 G HN 0.152 nan 8.290 nan 0.000 0.512 78 I N 1.013 121.550 120.570 -0.055 0.000 2.312 78 I HA 0.147 4.314 4.170 -0.004 0.000 0.291 78 I C 0.235 176.375 176.117 0.038 0.000 1.031 78 I CA -0.442 60.845 61.300 -0.022 0.000 1.293 78 I CB 1.552 39.621 38.000 0.115 0.000 1.403 78 I HN 0.374 nan 8.210 nan 0.000 0.484 79 D N 4.337 124.748 120.400 0.019 0.000 2.162 79 D HA 0.083 4.720 4.640 -0.004 0.000 0.205 79 D C 0.038 176.374 176.300 0.059 0.000 0.964 79 D CA 1.286 55.305 54.000 0.032 0.000 0.847 79 D CB 0.342 41.149 40.800 0.012 0.000 0.988 79 D HN 0.210 nan 8.370 nan 0.000 0.480 80 L N 0.038 121.306 121.223 0.075 0.000 2.410 80 L HA 0.395 4.733 4.340 -0.004 0.000 0.270 80 L C -1.976 175.020 176.870 0.211 0.000 0.983 80 L CA -0.784 54.104 54.840 0.079 0.000 0.822 80 L CB 2.103 44.136 42.059 -0.043 0.000 1.285 80 L HN -0.086 nan 8.230 nan 0.000 0.409 81 W N 7.968 129.283 121.300 0.026 0.000 2.471 81 W HA 0.557 5.215 4.660 -0.004 0.000 0.318 81 W C -1.720 174.820 176.519 0.036 0.000 1.034 81 W CA -1.137 56.261 57.345 0.089 0.000 1.224 81 W CB 1.336 30.856 29.460 0.101 0.000 1.335 81 W HN 0.392 nan 8.180 nan 0.000 0.452 82 I N 5.237 125.936 120.570 0.215 0.000 2.354 82 I HA 0.205 4.372 4.170 -0.004 0.000 0.292 82 I C -0.310 175.970 176.117 0.271 0.000 0.989 82 I CA -0.502 60.950 61.300 0.252 0.000 1.188 82 I CB 2.014 40.089 38.000 0.125 0.000 1.342 82 I HN 0.369 nan 8.210 nan 0.000 0.457 83 E N 5.679 126.132 120.200 0.422 0.000 2.288 83 E HA 0.702 5.049 4.350 -0.004 0.000 0.268 83 E C -1.854 174.950 176.600 0.341 0.000 0.885 83 E CA -0.529 56.092 56.400 0.369 0.000 0.767 83 E CB 1.965 31.934 29.700 0.450 0.000 1.220 83 E HN 0.344 nan 8.360 nan 0.000 0.427 84 L N 2.780 124.147 121.223 0.240 0.000 2.354 84 L HA 0.883 5.220 4.340 -0.004 0.000 0.269 84 L C 0.556 177.551 176.870 0.208 0.000 1.005 84 L CA 0.693 55.684 54.840 0.252 0.000 0.819 84 L CB 1.841 43.997 42.059 0.161 0.000 1.311 84 L HN 0.809 nan 8.230 nan 0.000 0.423 85 G N 2.085 111.019 108.800 0.224 0.000 2.445 85 G HA2 -0.130 3.828 3.960 -0.004 0.000 0.212 85 G HA3 -0.130 3.828 3.960 -0.004 0.000 0.212 85 G C -0.997 173.712 174.900 -0.319 0.000 1.217 85 G CA -0.421 44.656 45.100 -0.038 0.000 1.002 85 G HN 0.554 nan 8.290 nan 0.000 0.574 86 L N 2.260 123.225 121.223 -0.430 0.000 2.529 86 L HA 0.351 4.689 4.340 -0.004 0.000 0.246 86 L C -1.931 174.712 176.870 -0.379 0.000 1.394 86 L CA -1.469 52.819 54.840 -0.920 0.000 0.906 86 L CB 1.373 42.834 42.059 -0.997 0.000 1.170 86 L HN 0.443 nan 8.230 nan 0.000 0.501 87 P HA 0.119 nan 4.420 nan 0.000 0.273 87 P C -0.958 176.598 177.300 0.427 0.000 1.250 87 P CA -0.197 63.022 63.100 0.199 0.000 0.793 87 P CB 0.936 32.748 31.700 0.188 0.000 1.011 88 D N -1.034 119.534 120.400 0.279 0.000 2.478 88 D HA 0.033 4.671 4.640 -0.004 0.000 0.263 88 D C 1.299 177.711 176.300 0.188 0.000 1.153 88 D CA -0.568 53.586 54.000 0.256 0.000 1.038 88 D CB 0.233 41.136 40.800 0.172 0.000 1.120 88 D HN 0.396 nan 8.370 nan 0.000 0.564 89 E N 0.889 121.172 120.200 0.138 0.000 2.086 89 E HA -0.326 4.021 4.350 -0.004 0.000 0.205 89 E C 1.659 178.328 176.600 0.115 0.000 1.027 89 E CA 1.267 57.743 56.400 0.126 0.000 0.830 89 E CB -0.488 29.259 29.700 0.079 0.000 0.751 89 E HN 0.498 nan 8.360 nan 0.000 0.456 90 R N 0.337 120.888 120.500 0.085 0.000 2.092 90 R HA -0.034 4.303 4.340 -0.004 0.000 0.231 90 R C 2.596 178.915 176.300 0.032 0.000 1.119 90 R CA 1.337 57.473 56.100 0.061 0.000 0.970 90 R CB -0.283 30.051 30.300 0.056 0.000 0.864 90 R HN 0.063 nan 8.270 nan 0.000 0.440 91 R N 1.492 122.023 120.500 0.050 0.000 2.066 91 R HA -0.023 4.314 4.340 -0.004 0.000 0.232 91 R C 1.995 178.254 176.300 -0.068 0.000 1.131 91 R CA 1.377 57.497 56.100 0.033 0.000 0.955 91 R CB -0.594 29.760 30.300 0.091 0.000 0.851 91 R HN 0.137 nan 8.270 nan 0.000 0.432 92 I N 0.964 121.497 120.570 -0.061 0.000 2.226 92 I HA -0.264 3.904 4.170 -0.004 0.000 0.245 92 I C 2.703 178.489 176.117 -0.551 0.000 1.100 92 I CA 2.091 63.248 61.300 -0.238 0.000 1.374 92 I CB -0.498 37.444 38.000 -0.096 0.000 1.057 92 I HN 0.347 nan 8.210 nan 0.000 0.413 93 K N 1.005 121.183 120.400 -0.370 0.000 2.057 93 K HA -0.228 4.089 4.320 -0.004 0.000 0.207 93 K C 2.089 178.512 176.600 -0.295 0.000 1.049 93 K CA 1.888 57.976 56.287 -0.331 0.000 0.931 93 K CB -0.848 31.706 32.500 0.091 0.000 0.714 93 K HN 0.341 nan 8.250 nan 0.000 0.440 94 K N -0.319 119.946 120.400 -0.225 0.000 2.001 94 K HA -0.130 4.188 4.320 -0.004 0.000 0.214 94 K C 2.494 178.803 176.600 -0.485 0.000 1.050 94 K CA 1.451 57.609 56.287 -0.214 0.000 0.934 94 K CB -0.418 32.026 32.500 -0.092 0.000 0.718 94 K HN 0.385 nan 8.250 nan 0.000 0.443 95 A N 0.787 123.104 122.820 -0.839 0.000 1.858 95 A HA -0.201 4.117 4.320 -0.004 0.000 0.216 95 A C 2.512 179.561 177.584 -0.891 0.000 1.190 95 A CA 1.824 52.911 52.037 -1.584 0.000 0.617 95 A CB -1.145 16.784 19.000 -1.786 0.000 0.827 95 A HN 0.595 nan 8.150 nan 0.000 0.443 96 C N -0.305 118.583 119.300 -0.687 0.000 2.413 96 C HA -0.109 4.348 4.460 -0.004 0.000 0.277 96 C C 3.137 177.985 174.990 -0.237 0.000 1.265 96 C CA 1.738 60.477 59.018 -0.465 0.000 1.752 96 C CB -1.540 25.773 27.740 -0.712 0.000 1.998 96 C HN 0.802 nan 8.230 nan 0.000 0.489 97 T N -2.000 112.429 114.554 -0.208 0.000 3.067 97 T HA -0.066 4.282 4.350 -0.004 0.000 0.261 97 T C 1.450 176.120 174.700 -0.050 0.000 1.110 97 T CA 0.888 62.946 62.100 -0.070 0.000 1.113 97 T CB -0.314 68.539 68.868 -0.025 0.000 0.917 97 T HN 0.634 nan 8.240 nan 0.000 0.499 98 Q N 0.601 120.347 119.800 -0.091 0.000 2.392 98 Q HA 0.492 4.829 4.340 -0.004 0.000 0.203 98 Q C 0.451 176.507 176.000 0.094 0.000 0.917 98 Q CA 0.072 55.892 55.803 0.029 0.000 0.939 98 Q CB 0.511 29.320 28.738 0.118 0.000 1.063 98 Q HN 0.673 nan 8.270 nan 0.000 0.516 99 A N -0.682 122.159 122.820 0.035 0.000 2.449 99 A HA 0.683 5.001 4.320 -0.004 0.000 0.302 99 A C 0.346 177.957 177.584 0.045 0.000 1.048 99 A CA -0.123 51.977 52.037 0.104 0.000 0.708 99 A CB 1.126 20.260 19.000 0.224 0.000 1.274 99 A HN 0.129 nan 8.150 nan 0.000 0.410 100 A N 1.206 124.058 122.820 0.055 0.000 1.883 100 A HA 0.045 4.362 4.320 -0.004 0.000 0.217 100 A C 0.748 178.355 177.584 0.039 0.000 1.186 100 A CA 1.585 53.644 52.037 0.037 0.000 0.624 100 A CB -0.233 18.787 19.000 0.033 0.000 0.822 100 A HN 0.793 nan 8.150 nan 0.000 0.444 101 E N -1.102 119.129 120.200 0.051 0.000 2.248 101 E HA 0.547 4.894 4.350 -0.004 0.000 0.267 101 E C -1.805 174.828 176.600 0.054 0.000 0.877 101 E CA -0.679 55.749 56.400 0.047 0.000 0.759 101 E CB 2.437 32.169 29.700 0.053 0.000 1.182 101 E HN 0.037 nan 8.360 nan 0.000 0.418 102 V N 1.597 121.528 119.914 0.028 0.000 2.495 102 V HA 0.612 4.730 4.120 -0.004 0.000 0.298 102 V C -0.528 175.607 176.094 0.069 0.000 1.031 102 V CA -0.671 61.653 62.300 0.039 0.000 0.871 102 V CB 1.551 33.310 31.823 -0.108 0.000 0.988 102 V HN 0.762 nan 8.190 nan 0.000 0.432 103 A N 5.227 128.117 122.820 0.116 0.000 2.291 103 A HA 0.824 5.141 4.320 -0.004 0.000 0.311 103 A C -1.095 176.647 177.584 0.263 0.000 1.224 103 A CA -0.455 51.688 52.037 0.176 0.000 0.821 103 A CB 1.011 20.101 19.000 0.150 0.000 1.172 103 A HN 0.800 nan 8.150 nan 0.000 0.494 104 L N 2.855 124.168 121.223 0.150 0.000 2.296 104 L HA 0.770 5.108 4.340 -0.004 0.000 0.286 104 L C -1.578 175.337 176.870 0.076 0.000 1.023 104 L CA -0.387 54.573 54.840 0.200 0.000 0.812 104 L CB 0.605 42.765 42.059 0.168 0.000 1.223 104 L HN 0.509 nan 8.230 nan 0.000 0.421 105 F N 3.352 123.432 119.950 0.217 0.000 2.332 105 F HA 0.443 4.968 4.527 -0.004 0.000 0.368 105 F C 0.739 176.621 175.800 0.136 0.000 1.110 105 F CA -0.556 57.555 58.000 0.184 0.000 1.087 105 F CB 1.195 40.282 39.000 0.144 0.000 1.235 105 F HN 0.562 nan 8.300 nan 0.000 0.470 106 T N -0.037 114.597 114.554 0.133 0.000 2.922 106 T HA 0.400 4.747 4.350 -0.004 0.000 0.285 106 T C 0.028 174.836 174.700 0.180 0.000 1.005 106 T CA -0.107 62.007 62.100 0.024 0.000 1.061 106 T CB 1.345 70.129 68.868 -0.141 0.000 1.007 106 T HN 0.665 nan 8.240 nan 0.000 0.502 107 Y N -0.143 120.180 120.300 0.040 0.000 2.463 107 Y HA 0.442 4.989 4.550 -0.004 0.000 0.288 107 Y C 0.305 176.273 175.900 0.112 0.000 1.041 107 Y CA -0.745 57.362 58.100 0.011 0.000 1.054 107 Y CB -0.245 38.182 38.460 -0.055 0.000 1.380 107 Y HN 0.559 nan 8.280 nan 0.000 0.581 108 N N 2.319 120.867 118.700 -0.253 0.000 2.605 108 N HA 0.117 4.854 4.740 -0.004 0.000 0.258 108 N C 1.190 176.768 175.510 0.113 0.000 1.156 108 N CA 0.818 53.828 53.050 -0.067 0.000 1.008 108 N CB 0.837 39.194 38.487 -0.216 0.000 1.354 108 N HN 0.441 nan 8.380 nan 0.000 0.509 109 S N 3.670 119.516 115.700 0.244 0.000 2.427 109 S HA -0.357 4.110 4.470 -0.004 0.000 0.261 109 S C 1.962 176.661 174.600 0.165 0.000 1.091 109 S CA 2.072 60.439 58.200 0.278 0.000 1.251 109 S CB -0.332 63.027 63.200 0.264 0.000 1.160 109 S HN 0.772 nan 8.310 nan 0.000 0.436 110 R N 0.780 121.354 120.500 0.123 0.000 2.112 110 R HA -0.166 4.171 4.340 -0.004 0.000 0.242 110 R C 2.443 178.803 176.300 0.100 0.000 1.137 110 R CA 1.961 58.118 56.100 0.096 0.000 0.944 110 R CB -1.000 29.345 30.300 0.074 0.000 0.857 110 R HN 0.518 nan 8.270 nan 0.000 0.435 111 A N 0.424 123.294 122.820 0.084 0.000 1.930 111 A HA -0.043 4.275 4.320 -0.004 0.000 0.217 111 A C 2.373 180.054 177.584 0.160 0.000 1.175 111 A CA 1.627 53.715 52.037 0.085 0.000 0.627 111 A CB -0.702 18.305 19.000 0.012 0.000 0.815 111 A HN 0.609 nan 8.150 nan 0.000 0.443 112 A N -1.017 121.905 122.820 0.170 0.000 1.898 112 A HA -0.149 4.169 4.320 -0.004 0.000 0.216 112 A C 2.124 179.972 177.584 0.440 0.000 1.181 112 A CA 1.597 53.824 52.037 0.316 0.000 0.620 112 A CB -0.462 18.701 19.000 0.270 0.000 0.819 112 A HN 0.477 nan 8.150 nan 0.000 0.442 113 Q N 0.040 119.996 119.800 0.261 0.000 2.030 113 Q HA -0.173 4.165 4.340 -0.004 0.000 0.204 113 Q C 2.146 178.248 176.000 0.170 0.000 0.986 113 Q CA 1.767 57.674 55.803 0.174 0.000 0.843 113 Q CB -0.660 28.137 28.738 0.099 0.000 0.904 113 Q HN 0.773 nan 8.270 nan 0.000 0.420 114 I N -0.713 119.954 120.570 0.162 0.000 2.208 114 I HA -0.264 3.903 4.170 -0.004 0.000 0.245 114 I C 2.273 178.489 176.117 0.165 0.000 1.097 114 I CA 1.394 62.770 61.300 0.126 0.000 1.363 114 I CB -0.412 37.656 38.000 0.114 0.000 1.051 114 I HN 0.267 nan 8.210 nan 0.000 0.413 115 W N 1.030 122.381 121.300 0.085 0.000 2.388 115 W HA -0.223 4.435 4.660 -0.004 0.000 0.294 115 W C 2.431 179.034 176.519 0.140 0.000 1.212 115 W CA 1.158 58.569 57.345 0.110 0.000 1.271 115 W CB -0.326 29.225 29.460 0.153 0.000 1.126 115 W HN 0.251 nan 8.180 nan 0.000 0.535 116 W N 1.077 122.416 121.300 0.064 0.000 2.453 116 W HA -0.156 4.501 4.660 -0.004 0.000 0.289 116 W C 2.285 178.592 176.519 -0.354 0.000 1.215 116 W CA 2.120 59.302 57.345 -0.273 0.000 1.297 116 W CB -0.613 28.579 29.460 -0.446 0.000 1.113 116 W HN 0.119 nan 8.180 nan 0.000 0.551 117 Q N 0.800 120.463 119.800 -0.227 0.000 2.124 117 Q HA -0.241 4.096 4.340 -0.004 0.000 0.202 117 Q C 1.705 177.497 176.000 -0.347 0.000 0.977 117 Q CA 1.986 57.609 55.803 -0.300 0.000 0.850 117 Q CB -1.017 27.637 28.738 -0.140 0.000 0.901 117 Q HN 0.643 nan 8.270 nan 0.000 0.429 118 Q N -0.753 118.862 119.800 -0.309 0.000 2.425 118 Q HA 0.143 4.480 4.340 -0.004 0.000 0.204 118 Q C 0.876 176.625 176.000 -0.419 0.000 0.933 118 Q CA 0.587 56.212 55.803 -0.296 0.000 0.939 118 Q CB 0.573 29.199 28.738 -0.186 0.000 1.044 118 Q HN 0.674 nan 8.270 nan 0.000 0.513 119 N N -1.309 117.010 118.700 -0.635 0.000 2.266 119 N HA -0.048 4.690 4.740 -0.004 0.000 0.217 119 N C 1.865 176.900 175.510 -0.792 0.000 1.211 119 N CA 0.755 53.377 53.050 -0.714 0.000 0.881 119 N CB 0.299 38.151 38.487 -1.059 0.000 1.153 119 N HN 0.153 nan 8.380 nan 0.000 0.489 120 Q N 1.605 120.694 119.800 -1.185 0.000 2.103 120 Q HA -0.253 4.084 4.340 -0.004 0.000 0.213 120 Q C 2.247 177.793 176.000 -0.755 0.000 1.008 120 Q CA 2.837 57.719 55.803 -1.534 0.000 0.879 120 Q CB -1.788 25.854 28.738 -1.827 0.000 0.946 120 Q HN 0.566 nan 8.270 nan 0.000 0.413 121 S N 0.804 116.171 115.700 -0.554 0.000 2.419 121 S HA -0.137 4.330 4.470 -0.004 0.000 0.233 121 S C 2.154 176.581 174.600 -0.289 0.000 1.016 121 S CA 1.635 59.623 58.200 -0.353 0.000 0.974 121 S CB -0.136 62.888 63.200 -0.294 0.000 0.786 121 S HN 0.726 nan 8.310 nan 0.000 0.492 122 K N -0.260 119.959 120.400 -0.302 0.000 2.262 122 K HA 0.110 4.427 4.320 -0.004 0.000 0.200 122 K C 1.939 178.432 176.600 -0.179 0.000 1.049 122 K CA 0.803 56.950 56.287 -0.233 0.000 0.979 122 K CB -0.167 32.218 32.500 -0.193 0.000 0.773 122 K HN 0.466 nan 8.250 nan 0.000 0.474 123 C N 0.599 119.819 119.300 -0.134 0.000 2.467 123 C HA -0.002 4.455 4.460 -0.004 0.000 0.279 123 C C 2.472 177.499 174.990 0.061 0.000 1.347 123 C CA 0.183 59.255 59.018 0.090 0.000 1.748 123 C CB -0.361 27.470 27.740 0.152 0.000 1.977 123 C HN 0.235 nan 8.230 nan 0.000 0.501 124 V N 1.511 121.385 119.914 -0.068 0.000 2.828 124 V HA -0.271 3.846 4.120 -0.004 0.000 0.260 124 V C 2.613 178.638 176.094 -0.116 0.000 1.101 124 V CA 2.184 64.444 62.300 -0.067 0.000 1.123 124 V CB -0.742 31.016 31.823 -0.108 0.000 0.704 124 V HN 0.715 nan 8.190 nan 0.000 0.493 125 Q N -0.443 119.213 119.800 -0.239 0.000 2.224 125 Q HA -0.126 4.211 4.340 -0.004 0.000 0.203 125 Q C 0.304 176.050 176.000 -0.424 0.000 0.970 125 Q CA 0.984 56.551 55.803 -0.393 0.000 0.865 125 Q CB -0.006 28.381 28.738 -0.586 0.000 0.922 125 Q HN 0.594 nan 8.270 nan 0.000 0.445 126 F N 0.398 120.331 119.950 -0.029 0.000 2.375 126 F HA 0.381 4.905 4.527 -0.004 0.000 0.362 126 F C 1.086 176.878 175.800 -0.013 0.000 1.129 126 F CA -0.403 57.584 58.000 -0.022 0.000 1.154 126 F CB 1.084 40.072 39.000 -0.020 0.000 1.205 126 F HN 0.051 nan 8.300 nan 0.000 0.513 127 A N 2.801 125.700 122.820 0.130 0.000 2.125 127 A HA -0.210 4.107 4.320 -0.004 0.000 0.219 127 A C 1.689 179.322 177.584 0.081 0.000 1.156 127 A CA 1.654 53.736 52.037 0.076 0.000 0.671 127 A CB -0.565 18.462 19.000 0.044 0.000 0.794 127 A HN 0.751 nan 8.150 nan 0.000 0.459 128 N N -0.830 117.931 118.700 0.102 0.000 2.275 128 N HA 0.231 4.968 4.740 -0.004 0.000 0.236 128 N C -0.560 174.983 175.510 0.056 0.000 1.154 128 N CA -0.332 52.758 53.050 0.067 0.000 0.866 128 N CB -0.048 38.468 38.487 0.049 0.000 1.093 128 N HN 0.253 nan 8.380 nan 0.000 0.515 129 L N 0.621 121.890 121.223 0.078 0.000 2.296 129 L HA 0.585 4.922 4.340 -0.004 0.000 0.286 129 L C -0.677 176.212 176.870 0.031 0.000 1.023 129 L CA -0.239 54.638 54.840 0.062 0.000 0.812 129 L CB 1.737 43.869 42.059 0.121 0.000 1.223 129 L HN -0.020 nan 8.230 nan 0.000 0.421 130 S N 3.632 119.325 115.700 -0.012 0.000 2.472 130 S HA 0.772 5.239 4.470 -0.004 0.000 0.303 130 S C -0.890 173.551 174.600 -0.266 0.000 1.099 130 S CA -0.568 57.525 58.200 -0.179 0.000 1.077 130 S CB 1.734 64.865 63.200 -0.116 0.000 1.031 130 S HN 0.421 nan 8.310 nan 0.000 0.487 131 V N 3.266 122.919 119.914 -0.435 0.000 2.407 131 V HA 0.473 4.591 4.120 -0.004 0.000 0.291 131 V C -1.233 174.463 176.094 -0.664 0.000 1.018 131 V CA -0.729 61.373 62.300 -0.329 0.000 0.842 131 V CB 0.859 32.693 31.823 0.018 0.000 0.996 131 V HN 0.902 nan 8.190 nan 0.000 0.426 132 W N 3.780 124.863 121.300 -0.360 0.000 2.606 132 W HA 0.692 5.350 4.660 -0.004 0.000 0.332 132 W C -0.680 175.547 176.519 -0.486 0.000 1.052 132 W CA -0.717 56.361 57.345 -0.445 0.000 1.223 132 W CB 1.337 30.447 29.460 -0.583 0.000 1.383 132 W HN 0.575 nan 8.180 nan 0.000 0.524 133 Y N 2.975 122.952 120.300 -0.538 0.000 2.446 133 Y HA 0.730 5.278 4.550 -0.004 0.000 0.345 133 Y C -1.666 174.064 175.900 -0.283 0.000 0.984 133 Y CA -1.931 55.756 58.100 -0.688 0.000 1.058 133 Y CB 1.410 38.944 38.460 -1.542 0.000 1.220 133 Y HN 0.360 nan 8.280 nan 0.000 0.455 134 L N 6.495 127.155 121.223 -0.938 0.000 2.404 134 L HA 0.407 4.744 4.340 -0.004 0.000 0.272 134 L C -1.147 175.119 176.870 -1.006 0.000 0.980 134 L CA -0.510 53.883 54.840 -0.745 0.000 0.836 134 L CB 0.928 42.811 42.059 -0.294 0.000 1.238 134 L HN 0.858 nan 8.230 nan 0.000 0.408 135 D N 1.742 121.624 120.400 -0.863 0.000 2.363 135 D HA 0.053 4.690 4.640 -0.004 0.000 0.240 135 D C 0.468 176.676 176.300 -0.153 0.000 1.236 135 D CA -0.143 53.601 54.000 -0.427 0.000 0.927 135 D CB 0.758 41.519 40.800 -0.064 0.000 1.150 135 D HN 0.504 nan 8.370 nan 0.000 0.458 136 D N 0.085 120.485 120.400 -0.000 0.000 2.106 136 D HA -0.192 4.446 4.640 -0.004 0.000 0.191 136 D C 1.704 178.003 176.300 -0.001 0.000 0.997 136 D CA 1.489 55.504 54.000 0.026 0.000 0.834 136 D CB -0.214 40.626 40.800 0.067 0.000 0.956 136 D HN 0.644 nan 8.370 nan 0.000 0.448 137 E N 0.418 120.618 120.200 0.000 0.000 2.038 137 E HA -0.200 4.147 4.350 -0.004 0.000 0.195 137 E C 2.277 178.863 176.600 -0.023 0.000 1.000 137 E CA 0.932 57.330 56.400 -0.004 0.000 0.803 137 E CB -0.114 29.588 29.700 0.003 0.000 0.750 137 E HN 0.363 nan 8.360 nan 0.000 0.448 138 Q N 0.225 119.996 119.800 -0.049 0.000 2.096 138 Q HA -0.186 4.152 4.340 -0.004 0.000 0.204 138 Q C 2.365 178.324 176.000 -0.070 0.000 0.982 138 Q CA 0.899 56.662 55.803 -0.068 0.000 0.850 138 Q CB -0.135 28.538 28.738 -0.109 0.000 0.901 138 Q HN 0.191 nan 8.270 nan 0.000 0.422 139 L N 0.449 121.621 121.223 -0.084 0.000 2.083 139 L HA -0.161 4.176 4.340 -0.004 0.000 0.209 139 L C 2.145 178.984 176.870 -0.051 0.000 1.083 139 L CA 1.900 56.690 54.840 -0.084 0.000 0.752 139 L CB -0.514 41.498 42.059 -0.077 0.000 0.899 139 L HN 0.121 nan 8.230 nan 0.000 0.433 140 A N -0.860 121.944 122.820 -0.026 0.000 1.930 140 A HA -0.198 4.120 4.320 -0.004 0.000 0.217 140 A C 2.310 179.898 177.584 0.006 0.000 1.175 140 A CA 1.772 53.803 52.037 -0.011 0.000 0.627 140 A CB -0.410 18.588 19.000 -0.003 0.000 0.815 140 A HN 0.485 nan 8.150 nan 0.000 0.443 141 K N -0.420 119.989 120.400 0.016 0.000 2.025 141 K HA -0.033 4.285 4.320 -0.004 0.000 0.207 141 K C 1.854 178.549 176.600 0.159 0.000 1.049 141 K CA 1.287 57.609 56.287 0.059 0.000 0.933 141 K CB -0.380 32.150 32.500 0.051 0.000 0.714 141 K HN 0.273 nan 8.250 nan 0.000 0.438 142 V N 1.106 121.077 119.914 0.095 0.000 2.332 142 V HA -0.269 3.849 4.120 -0.004 0.000 0.248 142 V C 2.363 178.542 176.094 0.142 0.000 1.055 142 V CA 2.051 64.405 62.300 0.089 0.000 1.038 142 V CB -0.449 31.330 31.823 -0.074 0.000 0.651 142 V HN 0.361 nan 8.190 nan 0.000 0.450 143 S N -0.462 115.267 115.700 0.049 0.000 2.423 143 S HA -0.103 4.364 4.470 -0.004 0.000 0.231 143 S C 2.080 176.708 174.600 0.047 0.000 1.014 143 S CA 1.194 59.401 58.200 0.012 0.000 0.965 143 S CB -0.273 62.907 63.200 -0.033 0.000 0.785 143 S HN 0.626 nan 8.310 nan 0.000 0.495 144 A N 0.193 123.049 122.820 0.059 0.000 2.019 144 A HA 0.049 4.366 4.320 -0.004 0.000 0.219 144 A C 1.622 179.170 177.584 -0.060 0.000 1.164 144 A CA 1.050 53.071 52.037 -0.026 0.000 0.644 144 A CB -0.905 18.038 19.000 -0.096 0.000 0.805 144 A HN 0.605 nan 8.150 nan 0.000 0.449 145 F N 0.577 120.508 119.950 -0.033 0.000 2.583 145 F HA 0.122 4.647 4.527 -0.004 0.000 0.297 145 F C 1.685 177.475 175.800 -0.017 0.000 1.131 145 F CA 0.166 58.151 58.000 -0.024 0.000 1.467 145 F CB -0.421 38.561 39.000 -0.031 0.000 1.097 145 F HN 0.198 nan 8.300 nan 0.000 0.586 146 A N 0.467 123.360 122.820 0.122 0.000 2.546 146 A HA 0.232 4.550 4.320 -0.004 0.000 0.243 146 A C -0.041 177.612 177.584 0.115 0.000 1.063 146 A CA 0.315 52.408 52.037 0.094 0.000 0.757 146 A CB -0.111 18.918 19.000 0.048 0.000 0.991 146 A HN 0.213 nan 8.150 nan 0.000 0.503 147 D N 0.425 120.924 120.400 0.166 0.000 2.655 147 D HA 0.363 5.000 4.640 -0.004 0.000 0.229 147 D C 0.849 177.235 176.300 0.143 0.000 1.229 147 D CA -0.641 53.431 54.000 0.120 0.000 0.807 147 D CB 1.620 42.455 40.800 0.058 0.000 1.514 147 D HN 0.321 nan 8.370 nan 0.000 0.444 148 R N 0.198 120.676 120.500 -0.038 0.000 2.081 148 R HA 0.054 4.392 4.340 -0.004 0.000 0.235 148 R C 0.588 176.828 176.300 -0.101 0.000 1.131 148 R CA 1.708 57.665 56.100 -0.238 0.000 0.960 148 R CB -0.182 29.962 30.300 -0.261 0.000 0.856 148 R HN 0.429 nan 8.270 nan 0.000 0.436 152 L N 2.542 123.792 121.223 0.046 0.000 2.341 152 L HA 0.882 5.220 4.340 -0.004 0.000 0.267 152 L C -0.446 176.447 176.870 0.038 0.000 1.009 152 L CA -1.130 53.737 54.840 0.045 0.000 0.819 152 L CB 2.186 44.249 42.059 0.006 0.000 1.323 152 L HN 0.565 nan 8.230 nan 0.000 0.425 153 Q N 1.826 121.650 119.800 0.040 0.000 2.347 153 Q HA 0.794 5.131 4.340 -0.004 0.000 0.271 153 Q C -1.762 174.259 176.000 0.035 0.000 1.064 153 Q CA -0.482 55.349 55.803 0.046 0.000 0.800 153 Q CB 2.385 31.158 28.738 0.058 0.000 1.304 153 Q HN 0.681 nan 8.270 nan 0.000 0.438 154 A N 2.770 125.613 122.820 0.039 0.000 2.335 154 A HA 0.742 5.060 4.320 -0.004 0.000 0.304 154 A C -0.850 176.766 177.584 0.053 0.000 1.118 154 A CA -0.575 51.480 52.037 0.029 0.000 0.757 154 A CB 1.097 20.091 19.000 -0.010 0.000 1.188 154 A HN 0.773 nan 8.150 nan 0.000 0.460 155 T N 1.769 116.386 114.554 0.104 0.000 2.771 155 T HA 0.649 4.996 4.350 -0.004 0.000 0.281 155 T C -0.220 174.568 174.700 0.146 0.000 0.982 155 T CA -0.142 62.025 62.100 0.112 0.000 0.978 155 T CB 0.747 69.679 68.868 0.107 0.000 0.930 155 T HN 0.419 nan 8.240 nan 0.000 0.447 156 I N 2.762 123.363 120.570 0.051 0.000 2.362 156 I HA 0.461 4.629 4.170 -0.004 0.000 0.289 156 I C -0.135 176.005 176.117 0.039 0.000 0.994 156 I CA -0.589 60.722 61.300 0.019 0.000 1.158 156 I CB 1.738 39.682 38.000 -0.094 0.000 1.315 156 I HN 0.567 nan 8.210 nan 0.000 0.451 157 Q N 5.195 125.054 119.800 0.099 0.000 2.284 157 Q HA 0.233 4.571 4.340 -0.004 0.000 0.269 157 Q C -1.152 174.898 176.000 0.082 0.000 1.026 157 Q CA -0.517 55.340 55.803 0.089 0.000 0.831 157 Q CB 1.615 30.428 28.738 0.125 0.000 1.322 157 Q HN 0.616 nan 8.270 nan 0.000 0.419 158 D N 2.876 123.304 120.400 0.047 0.000 2.837 158 D HA -0.221 4.416 4.640 -0.004 0.000 0.230 158 D C 0.686 177.002 176.300 0.027 0.000 1.152 158 D CA 1.972 55.998 54.000 0.044 0.000 0.736 158 D CB -1.241 39.598 40.800 0.065 0.000 1.084 158 D HN 1.080 nan 8.370 nan 0.000 0.429 159 G N -2.410 106.386 108.800 -0.006 0.000 2.225 159 G HA2 -0.330 3.628 3.960 -0.004 0.000 0.254 159 G HA3 -0.330 3.628 3.960 -0.004 0.000 0.254 159 G C 0.402 175.248 174.900 -0.090 0.000 0.988 159 G CA 0.269 45.346 45.100 -0.038 0.000 0.625 159 G HN 0.638 nan 8.290 nan 0.000 0.527 160 V N 1.933 121.803 119.914 -0.073 0.000 2.465 160 V HA 0.566 4.683 4.120 -0.004 0.000 0.279 160 V C 0.699 176.667 176.094 -0.210 0.000 1.045 160 V CA -0.381 61.816 62.300 -0.172 0.000 0.938 160 V CB 1.607 33.337 31.823 -0.153 0.000 0.986 160 V HN 0.304 nan 8.190 nan 0.000 0.467 161 I N 4.217 124.594 120.570 -0.323 0.000 2.328 161 I HA 0.283 4.451 4.170 -0.004 0.000 0.287 161 I C -0.774 175.129 176.117 -0.356 0.000 1.012 161 I CA -0.158 60.988 61.300 -0.256 0.000 1.195 161 I CB 0.935 38.798 38.000 -0.228 0.000 1.350 161 I HN 0.610 nan 8.210 nan 0.000 0.464 162 W N 7.662 128.914 121.300 -0.080 0.000 2.416 162 W HA 0.405 5.062 4.660 -0.005 0.000 0.318 162 W C -0.401 176.065 176.519 -0.087 0.000 1.150 162 W CA -0.464 56.844 57.345 -0.062 0.000 1.392 162 W CB 0.634 30.076 29.460 -0.032 0.000 1.311 162 W HN 0.262 nan 8.180 nan 0.000 0.436 163 L N 4.299 125.540 121.223 0.031 0.000 2.307 163 L HA 0.668 5.005 4.340 -0.004 0.000 0.284 163 L C -0.261 176.589 176.870 -0.033 0.000 1.023 163 L CA -0.247 54.507 54.840 -0.143 0.000 0.810 163 L CB 1.261 43.049 42.059 -0.452 0.000 1.231 163 L HN 0.183 nan 8.230 nan 0.000 0.423 164 S N 2.855 118.572 115.700 0.028 0.000 2.540 164 S HA 0.729 5.197 4.470 -0.004 0.000 0.275 164 S C -1.405 173.338 174.600 0.238 0.000 1.123 164 S CA -0.840 57.484 58.200 0.205 0.000 0.907 164 S CB 1.856 65.147 63.200 0.151 0.000 1.081 164 S HN 0.746 nan 8.310 nan 0.000 0.476 165 D N -0.205 120.393 120.400 0.329 0.000 2.758 165 D HA 0.352 4.989 4.640 -0.004 0.000 0.262 165 D C 0.513 176.886 176.300 0.122 0.000 1.113 165 D CA -0.635 53.493 54.000 0.213 0.000 1.114 165 D CB -0.273 40.675 40.800 0.247 0.000 1.363 165 D HN 0.393 nan 8.370 nan 0.000 0.617 166 D N -1.204 119.241 120.400 0.075 0.000 2.182 166 D HA -0.178 4.460 4.640 -0.004 0.000 0.201 166 D C 1.509 177.827 176.300 0.031 0.000 0.986 166 D CA 2.714 56.740 54.000 0.043 0.000 0.847 166 D CB -0.680 40.136 40.800 0.026 0.000 0.942 166 D HN 0.512 nan 8.370 nan 0.000 0.467 167 K N -0.380 120.031 120.400 0.019 0.000 2.350 167 K HA 0.241 4.558 4.320 -0.004 0.000 0.196 167 K C 0.849 177.441 176.600 -0.012 0.000 1.084 167 K CA 0.506 56.785 56.287 -0.012 0.000 0.967 167 K CB -0.351 32.120 32.500 -0.048 0.000 0.950 167 K HN 0.386 nan 8.250 nan 0.000 0.512 168 N N -0.747 117.954 118.700 0.003 0.000 2.571 168 N HA 0.460 5.198 4.740 -0.004 0.000 0.273 168 N C -1.821 173.802 175.510 0.188 0.000 1.340 168 N CA -0.817 52.244 53.050 0.019 0.000 0.789 168 N CB 1.715 40.104 38.487 -0.164 0.000 1.514 168 N HN 0.167 nan 8.380 nan 0.000 0.499 169 N N 0.788 119.619 118.700 0.218 0.000 2.454 169 N HA 0.519 5.256 4.740 -0.004 0.000 0.291 169 N C -2.186 173.504 175.510 0.301 0.000 1.079 169 N CA -0.487 52.735 53.050 0.287 0.000 0.893 169 N CB 1.316 39.934 38.487 0.217 0.000 1.512 169 N HN 0.531 nan 8.380 nan 0.000 0.497 170 L N 1.751 123.159 121.223 0.308 0.000 2.409 170 L HA 0.540 4.878 4.340 -0.004 0.000 0.272 170 L C -0.295 176.541 176.870 -0.056 0.000 0.980 170 L CA -0.503 54.437 54.840 0.166 0.000 0.826 170 L CB 1.691 43.901 42.059 0.252 0.000 1.268 170 L HN 0.527 nan 8.230 nan 0.000 0.407 171 E N 3.728 123.783 120.200 -0.242 0.000 2.223 171 E HA 0.459 4.806 4.350 -0.004 0.000 0.282 171 E C -1.457 174.891 176.600 -0.420 0.000 1.046 171 E CA -0.453 55.539 56.400 -0.681 0.000 0.857 171 E CB 1.006 30.215 29.700 -0.819 0.000 1.055 171 E HN 0.555 nan 8.360 nan 0.000 0.409 172 V N 4.791 124.437 119.914 -0.447 0.000 2.448 172 V HA 0.279 4.397 4.120 -0.004 0.000 0.295 172 V C -0.645 175.274 176.094 -0.292 0.000 1.025 172 V CA -0.903 61.217 62.300 -0.300 0.000 0.859 172 V CB 1.605 33.272 31.823 -0.259 0.000 0.988 172 V HN 0.671 nan 8.190 nan 0.000 0.431 173 N N 4.279 122.852 118.700 -0.212 0.000 2.696 173 N HA 0.526 5.264 4.740 -0.004 0.000 0.246 173 N C -0.844 174.599 175.510 -0.112 0.000 1.057 173 N CA -0.400 52.556 53.050 -0.157 0.000 0.867 173 N CB 1.163 39.579 38.487 -0.118 0.000 1.141 173 N HN 0.600 nan 8.380 nan 0.000 0.517 174 L N 1.349 122.505 121.223 -0.111 0.000 2.416 174 L HA 0.252 4.589 4.340 -0.004 0.000 0.272 174 L C 0.448 177.370 176.870 0.087 0.000 1.161 174 L CA 0.092 54.904 54.840 -0.046 0.000 0.845 174 L CB 0.585 42.580 42.059 -0.107 0.000 1.119 174 L HN 0.378 nan 8.230 nan 0.000 0.464 175 T N 2.668 117.268 114.554 0.077 0.000 2.771 175 T HA 0.409 4.756 4.350 -0.004 0.000 0.291 175 T C 0.241 175.003 174.700 0.102 0.000 0.954 175 T CA -0.550 61.612 62.100 0.104 0.000 1.045 175 T CB 1.278 70.201 68.868 0.092 0.000 0.917 175 T HN 0.653 nan 8.240 nan 0.000 0.484 176 A N 3.337 126.222 122.820 0.108 0.000 2.527 176 A HA 0.304 4.622 4.320 -0.004 0.000 0.313 176 A C 0.677 178.232 177.584 -0.049 0.000 1.410 176 A CA -0.623 51.305 52.037 -0.182 0.000 1.060 176 A CB -0.230 18.644 19.000 -0.211 0.000 1.137 176 A HN 0.970 nan 8.150 nan 0.000 0.542 177 W N 0.850 121.932 121.300 -0.365 0.000 2.418 177 W HA 0.066 4.723 4.660 -0.004 0.000 0.292 177 W C 1.243 177.620 176.519 -0.237 0.000 1.213 177 W CA 0.782 57.873 57.345 -0.424 0.000 1.283 177 W CB 0.025 28.954 29.460 -0.884 0.000 1.119 177 W HN 0.694 nan 8.180 nan 0.000 0.542 178 Q N -0.103 119.673 119.800 -0.039 0.000 2.345 178 Q HA 0.345 4.682 4.340 -0.004 0.000 0.275 178 Q C -1.197 174.700 176.000 -0.172 0.000 1.063 178 Q CA -0.353 55.456 55.803 0.011 0.000 0.819 178 Q CB 2.091 30.940 28.738 0.184 0.000 1.356 178 Q HN -0.066 nan 8.270 nan 0.000 0.418 179 Q N 2.440 122.183 119.800 -0.096 0.000 2.359 179 Q HA 0.506 4.844 4.340 -0.004 0.000 0.274 179 Q C -2.323 173.666 176.000 -0.018 0.000 1.074 179 Q CA -1.858 53.882 55.803 -0.106 0.000 0.810 179 Q CB 2.237 30.906 28.738 -0.115 0.000 1.342 179 Q HN 0.574 nan 8.270 nan 0.000 0.427 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 63.117 63.100 0.028 0.000 0.800 180 P CB 0.000 31.726 31.700 0.044 0.000 0.726