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 3ebk_1_A DATA FIRST_RESID 7 DATA SEQUENCE NEDcFRHESL VPNLDYERFR GSWIIAAGTS EALTQYKcWI DRFSYDDALV DATA SEQUENCE SKYTDSQGKN RTTIRGRTKF EGNKFTIDYN DKGKAFSAPY SVLATDYENY DATA SEQUENCE AIVEGcPAAA NGHVIYVQLR MTLRRFHPKX XXXXMLQHYT LDQVNQNKKA DATA SEQUENCE IEEDLKHFNL KYEDLHSTcH 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.137 175.510 -0.622 0.000 1.280 7 N CA 0.000 52.819 53.050 -0.385 0.000 0.885 7 N CB 0.000 38.240 38.487 -0.412 0.000 1.341 8 E N -1.129 118.836 120.200 -0.392 0.000 2.455 8 E HA -0.160 4.190 4.350 -0.000 0.000 0.202 8 E C -0.106 176.331 176.600 -0.272 0.000 1.045 8 E CA 0.953 57.170 56.400 -0.304 0.000 0.872 8 E CB 0.108 29.777 29.700 -0.051 0.000 0.792 8 E HN 0.249 nan 8.360 nan 0.000 0.542 9 D N 0.724 120.949 120.400 -0.292 0.000 2.327 9 D HA -0.026 4.614 4.640 -0.000 0.000 0.205 9 D C 1.995 178.167 176.300 -0.214 0.000 0.989 9 D CA 0.835 54.722 54.000 -0.188 0.000 0.873 9 D CB 0.063 40.780 40.800 -0.138 0.000 0.955 9 D HN 0.452 nan 8.370 nan 0.000 0.515 10 c N 0.214 118.596 118.600 -0.363 0.000 2.468 10 c HA 0.156 4.726 4.570 -0.000 0.000 0.277 10 c C 1.057 175.088 174.090 -0.099 0.000 1.400 10 c CA -0.682 55.494 56.329 -0.255 0.000 1.770 10 c CB -1.566 40.770 42.510 -0.289 0.000 1.905 10 c HN -0.168 nan 8.230 nan 0.000 0.519 11 F N 2.029 121.971 119.950 -0.014 0.000 2.518 11 F HA 0.355 4.882 4.527 -0.000 0.000 0.359 11 F C 1.655 177.461 175.800 0.010 0.000 1.118 11 F CA -0.090 57.925 58.000 0.025 0.000 1.287 11 F CB 0.152 39.145 39.000 -0.011 0.000 1.132 11 F HN 0.138 nan 8.300 nan 0.000 0.587 12 R N 0.238 120.891 120.500 0.255 0.000 2.404 12 R HA 0.159 4.498 4.340 -0.000 0.000 0.237 12 R C -0.571 175.613 176.300 -0.192 0.000 0.907 12 R CA -0.113 55.974 56.100 -0.021 0.000 1.063 12 R CB 0.233 30.432 30.300 -0.169 0.000 1.134 12 R HN 0.630 nan 8.270 nan 0.000 0.529 13 H N -0.370 118.754 119.070 0.089 0.000 2.797 13 H HA 0.253 4.809 4.556 -0.000 0.000 0.372 13 H C -1.122 174.256 175.328 0.084 0.000 1.168 13 H CA -0.827 55.283 56.048 0.104 0.000 1.163 13 H CB 1.629 31.411 29.762 0.034 0.000 1.778 13 H HN -0.104 nan 8.280 nan 0.000 0.551 14 E N 1.085 121.470 120.200 0.308 0.000 2.146 14 E HA 0.256 4.606 4.350 -0.000 0.000 0.282 14 E C -0.406 176.337 176.600 0.238 0.000 0.989 14 E CA -0.517 56.005 56.400 0.203 0.000 0.799 14 E CB 0.910 30.718 29.700 0.180 0.000 1.088 14 E HN 0.492 nan 8.360 nan 0.000 0.397 15 S N 3.704 119.452 115.700 0.081 0.000 2.572 15 S HA 0.064 4.534 4.470 -0.000 0.000 0.279 15 S C 1.028 175.667 174.600 0.066 0.000 1.341 15 S CA -0.291 57.931 58.200 0.037 0.000 1.043 15 S CB 0.461 63.611 63.200 -0.084 0.000 0.887 15 S HN 0.656 nan 8.310 nan 0.000 0.516 16 L N 3.716 124.976 121.223 0.061 0.000 2.591 16 L HA 0.171 4.511 4.340 -0.000 0.000 0.228 16 L C 0.287 177.137 176.870 -0.034 0.000 1.133 16 L CA -0.054 54.774 54.840 -0.020 0.000 0.880 16 L CB 0.386 42.397 42.059 -0.081 0.000 1.033 16 L HN 0.670 nan 8.230 nan 0.000 0.450 17 V N -4.117 115.769 119.914 -0.047 0.000 2.502 17 V HA 0.297 4.417 4.120 -0.000 0.000 0.261 17 V C -1.840 174.231 176.094 -0.038 0.000 0.996 17 V CA -1.073 61.196 62.300 -0.052 0.000 1.095 17 V CB 0.372 32.120 31.823 -0.125 0.000 1.325 17 V HN -0.076 nan 8.190 nan 0.000 0.574 18 P HA -0.049 nan 4.420 nan 0.000 0.225 18 P C 0.409 177.719 177.300 0.017 0.000 1.148 18 P CA 0.986 64.084 63.100 -0.003 0.000 0.779 18 P CB 0.242 31.948 31.700 0.010 0.000 0.780 19 N N 0.128 118.846 118.700 0.030 0.000 2.380 19 N HA 0.111 4.851 4.740 -0.000 0.000 0.255 19 N C 0.274 175.830 175.510 0.076 0.000 1.158 19 N CA -0.580 52.499 53.050 0.048 0.000 0.878 19 N CB -0.083 38.431 38.487 0.045 0.000 1.138 19 N HN 0.115 nan 8.380 nan 0.000 0.509 20 L N 1.732 122.995 121.223 0.067 0.000 2.693 20 L HA -0.111 4.229 4.340 -0.000 0.000 0.292 20 L C 0.471 177.429 176.870 0.146 0.000 1.243 20 L CA 0.731 55.635 54.840 0.106 0.000 0.903 20 L CB 0.340 42.386 42.059 -0.022 0.000 1.160 20 L HN 0.081 nan 8.230 nan 0.000 0.496 21 D N 3.882 124.427 120.400 0.240 0.000 2.422 21 D HA -0.037 4.603 4.640 -0.000 0.000 0.227 21 D C 0.707 177.048 176.300 0.068 0.000 1.190 21 D CA -0.192 53.842 54.000 0.057 0.000 0.905 21 D CB 0.370 41.058 40.800 -0.188 0.000 1.034 21 D HN 0.618 nan 8.370 nan 0.000 0.507 22 Y N 4.276 124.505 120.300 -0.120 0.000 2.114 22 Y HA -0.243 4.307 4.550 -0.000 0.000 0.282 22 Y C 1.595 177.399 175.900 -0.161 0.000 1.165 22 Y CA 2.011 59.939 58.100 -0.287 0.000 1.148 22 Y CB 0.161 38.354 38.460 -0.445 0.000 0.972 22 Y HN 0.464 nan 8.280 nan 0.000 0.504 23 E N -0.371 119.657 120.200 -0.287 0.000 2.204 23 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 23 E C 2.228 178.643 176.600 -0.307 0.000 0.990 23 E CA 1.041 57.223 56.400 -0.362 0.000 0.821 23 E CB -0.141 29.466 29.700 -0.155 0.000 0.750 23 E HN 0.530 nan 8.360 nan 0.000 0.477 24 R N -0.505 119.853 120.500 -0.237 0.000 2.161 24 R HA -0.006 4.333 4.340 -0.000 0.000 0.213 24 R C 1.928 178.266 176.300 0.064 0.000 1.055 24 R CA 0.408 56.382 56.100 -0.210 0.000 0.996 24 R CB -0.035 29.922 30.300 -0.572 0.000 0.901 24 R HN 0.144 nan 8.270 nan 0.000 0.456 25 F N 1.758 121.693 119.950 -0.025 0.000 2.367 25 F HA 0.084 4.611 4.527 -0.000 0.000 0.298 25 F C 1.056 176.836 175.800 -0.034 0.000 1.094 25 F CA 0.249 58.291 58.000 0.070 0.000 1.409 25 F CB 0.002 38.906 39.000 -0.161 0.000 1.064 25 F HN -0.269 nan 8.300 nan 0.000 0.528 26 R N 0.625 120.896 120.500 -0.381 0.000 2.758 26 R HA 0.357 4.697 4.340 -0.000 0.000 0.263 26 R C 0.285 176.452 176.300 -0.222 0.000 1.010 26 R CA 1.252 57.108 56.100 -0.408 0.000 1.114 26 R CB -0.324 29.630 30.300 -0.576 0.000 0.985 26 R HN 0.556 nan 8.270 nan 0.000 0.439 27 G N 0.504 109.248 108.800 -0.094 0.000 2.316 27 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.349 27 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.349 27 G C -1.419 173.436 174.900 -0.074 0.000 1.274 27 G CA -0.609 44.392 45.100 -0.165 0.000 1.018 27 G HN 0.585 nan 8.290 nan 0.000 0.486 28 S N -0.425 115.127 115.700 -0.247 0.000 2.489 28 S HA 0.757 5.226 4.470 -0.000 0.000 0.291 28 S C -1.220 173.188 174.600 -0.320 0.000 1.151 28 S CA -0.116 58.003 58.200 -0.135 0.000 1.082 28 S CB 0.973 64.098 63.200 -0.126 0.000 1.019 28 S HN 0.534 nan 8.310 nan 0.000 0.492 29 W N 1.911 123.259 121.300 0.080 0.000 2.998 29 W HA 0.615 5.274 4.660 -0.000 0.000 0.335 29 W C -0.644 175.981 176.519 0.178 0.000 1.110 29 W CA -0.568 56.851 57.345 0.124 0.000 1.230 29 W CB 1.046 30.599 29.460 0.155 0.000 1.405 29 W HN 0.483 nan 8.180 nan 0.000 0.493 30 I N 4.209 125.033 120.570 0.423 0.000 2.377 30 I HA 0.472 4.642 4.170 -0.000 0.000 0.293 30 I C -0.495 175.846 176.117 0.374 0.000 0.987 30 I CA -0.766 60.739 61.300 0.343 0.000 1.185 30 I CB 0.717 38.874 38.000 0.263 0.000 1.341 30 I HN 0.323 nan 8.210 nan 0.000 0.455 31 I N 8.447 129.221 120.570 0.340 0.000 2.322 31 I HA 0.220 4.389 4.170 -0.000 0.000 0.292 31 I C 1.136 177.409 176.117 0.260 0.000 1.060 31 I CA -0.012 61.459 61.300 0.285 0.000 1.309 31 I CB 1.403 39.451 38.000 0.080 0.000 1.415 31 I HN 0.772 nan 8.210 nan 0.000 0.492 32 A N 5.602 128.596 122.820 0.291 0.000 1.943 32 A HA 0.583 4.903 4.320 -0.000 0.000 0.213 32 A C 1.001 178.740 177.584 0.258 0.000 1.181 32 A CA 0.963 53.169 52.037 0.282 0.000 0.653 32 A CB 0.170 19.362 19.000 0.321 0.000 0.833 32 A HN 0.773 nan 8.150 nan 0.000 0.451 33 A N -2.827 120.132 122.820 0.231 0.000 2.597 33 A HA 0.645 4.965 4.320 -0.000 0.000 0.292 33 A C -0.244 177.416 177.584 0.126 0.000 1.057 33 A CA 0.026 52.134 52.037 0.117 0.000 0.674 33 A CB 0.260 19.204 19.000 -0.093 0.000 1.278 33 A HN 1.584 nan 8.150 nan 0.000 0.416 34 G N -1.331 107.528 108.800 0.099 0.000 2.600 34 G HA2 0.586 4.546 3.960 -0.000 0.000 0.293 34 G HA3 0.586 4.546 3.960 -0.000 0.000 0.293 34 G C 0.343 175.325 174.900 0.136 0.000 1.408 34 G CA 0.730 45.909 45.100 0.132 0.000 0.782 34 G HN 1.659 nan 8.290 nan 0.000 0.482 35 T N -2.615 112.023 114.554 0.139 0.000 3.129 35 T HA 0.261 4.611 4.350 -0.000 0.000 0.251 35 T C 1.141 175.984 174.700 0.238 0.000 1.117 35 T CA 0.920 63.119 62.100 0.165 0.000 1.034 35 T CB 0.161 69.109 68.868 0.132 0.000 0.968 35 T HN 0.775 nan 8.240 nan 0.000 0.526 36 S N 1.709 117.515 115.700 0.176 0.000 2.422 36 S HA 0.208 4.678 4.470 -0.000 0.000 0.298 36 S C 1.244 175.791 174.600 -0.088 0.000 1.118 36 S CA -0.686 57.561 58.200 0.078 0.000 1.083 36 S CB 1.005 64.229 63.200 0.040 0.000 0.971 36 S HN 0.598 nan 8.310 nan 0.000 0.478 37 E N 4.740 124.799 120.200 -0.236 0.000 2.204 37 E HA -0.059 4.291 4.350 -0.000 0.000 0.194 37 E C 1.748 178.189 176.600 -0.266 0.000 0.989 37 E CA 1.079 57.147 56.400 -0.553 0.000 0.824 37 E CB -0.273 29.189 29.700 -0.397 0.000 0.756 37 E HN 0.679 nan 8.360 nan 0.000 0.477 38 A N 1.838 124.581 122.820 -0.127 0.000 1.969 38 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 38 A C 2.235 179.794 177.584 -0.042 0.000 1.169 38 A CA 0.765 52.756 52.037 -0.076 0.000 0.635 38 A CB -0.544 18.442 19.000 -0.023 0.000 0.810 38 A HN 0.267 nan 8.150 nan 0.000 0.445 39 L N 0.465 121.699 121.223 0.018 0.000 2.465 39 L HA -0.094 4.246 4.340 -0.000 0.000 0.224 39 L C 2.621 179.508 176.870 0.029 0.000 1.145 39 L CA 1.325 56.258 54.840 0.154 0.000 0.834 39 L CB -0.773 41.347 42.059 0.102 0.000 0.944 39 L HN 0.634 nan 8.230 nan 0.000 0.451 40 T N -3.816 110.685 114.554 -0.088 0.000 3.025 40 T HA -0.194 4.156 4.350 -0.000 0.000 0.270 40 T C 1.612 176.232 174.700 -0.134 0.000 1.126 40 T CA 0.802 62.866 62.100 -0.061 0.000 1.105 40 T CB -0.148 68.671 68.868 -0.081 0.000 0.884 40 T HN 0.413 nan 8.240 nan 0.000 0.522 41 Q N 0.027 119.608 119.800 -0.365 0.000 2.224 41 Q HA 0.004 4.344 4.340 -0.000 0.000 0.203 41 Q C -0.408 175.248 176.000 -0.574 0.000 0.970 41 Q CA 0.758 56.229 55.803 -0.553 0.000 0.865 41 Q CB -0.094 28.097 28.738 -0.913 0.000 0.922 41 Q HN 0.729 nan 8.270 nan 0.000 0.445 42 Y N 0.860 121.193 120.300 0.054 0.000 2.491 42 Y HA 0.345 4.895 4.550 -0.000 0.000 0.334 42 Y C -0.275 175.703 175.900 0.130 0.000 0.969 42 Y CA -0.814 57.315 58.100 0.050 0.000 1.241 42 Y CB 0.551 38.944 38.460 -0.112 0.000 1.105 42 Y HN -0.261 nan 8.280 nan 0.000 0.503 43 K N 1.036 121.564 120.400 0.213 0.000 2.118 43 K HA 0.394 4.714 4.320 -0.000 0.000 0.267 43 K C -0.059 176.636 176.600 0.160 0.000 0.991 43 K CA -0.544 55.817 56.287 0.123 0.000 0.916 43 K CB 0.912 33.397 32.500 -0.025 0.000 1.041 43 K HN 0.832 nan 8.250 nan 0.000 0.455 44 c N 2.808 121.489 118.600 0.135 0.000 3.899 44 c HA -0.122 4.448 4.570 -0.000 0.000 0.297 44 c C 0.131 174.342 174.090 0.200 0.000 1.371 44 c CA -0.156 56.258 56.329 0.142 0.000 2.088 44 c CB -1.783 40.765 42.510 0.064 0.000 1.346 44 c HN 0.718 nan 8.230 nan 0.000 0.658 45 W N 1.824 123.168 121.300 0.072 0.000 2.308 45 W HA 0.546 5.206 4.660 -0.001 0.000 0.324 45 W C -0.240 176.314 176.519 0.058 0.000 1.387 45 W CA -0.268 57.114 57.345 0.063 0.000 1.250 45 W CB 0.284 29.726 29.460 -0.030 0.000 1.257 45 W HN 0.450 nan 8.180 nan 0.000 0.554 46 I N 6.436 127.089 120.570 0.138 0.000 2.418 46 I HA 0.074 4.243 4.170 -0.000 0.000 0.287 46 I C -0.456 175.776 176.117 0.191 0.000 1.008 46 I CA -0.651 60.761 61.300 0.188 0.000 1.104 46 I CB 1.701 39.708 38.000 0.013 0.000 1.264 46 I HN 0.103 nan 8.210 nan 0.000 0.438 47 D N 5.823 126.438 120.400 0.358 0.000 2.193 47 D HA 0.320 4.960 4.640 -0.000 0.000 0.244 47 D C -0.353 176.044 176.300 0.163 0.000 1.064 47 D CA -0.304 53.844 54.000 0.246 0.000 0.845 47 D CB 1.911 42.895 40.800 0.307 0.000 1.148 47 D HN 0.357 nan 8.370 nan 0.000 0.464 48 R N 3.794 124.290 120.500 -0.007 0.000 2.358 48 R HA 0.281 4.621 4.340 -0.000 0.000 0.309 48 R C -1.081 175.207 176.300 -0.020 0.000 1.026 48 R CA -0.555 55.565 56.100 0.033 0.000 0.909 48 R CB 0.088 30.388 30.300 -0.001 0.000 1.153 48 R HN 0.201 nan 8.270 nan 0.000 0.515 49 F N 2.475 122.491 119.950 0.109 0.000 2.410 49 F HA 0.325 4.852 4.527 -0.000 0.000 0.348 49 F C 0.668 176.486 175.800 0.029 0.000 1.106 49 F CA 0.150 58.227 58.000 0.128 0.000 1.163 49 F CB 1.793 40.877 39.000 0.141 0.000 1.129 49 F HN 0.496 nan 8.300 nan 0.000 0.516 50 S N 2.039 117.882 115.700 0.239 0.000 2.579 50 S HA 0.724 5.194 4.470 -0.000 0.000 0.272 50 S C -0.938 173.757 174.600 0.159 0.000 1.141 50 S CA -0.786 57.433 58.200 0.032 0.000 0.843 50 S CB 1.334 64.518 63.200 -0.028 0.000 1.122 50 S HN 0.661 nan 8.310 nan 0.000 0.468 51 Y N 0.484 120.872 120.300 0.146 0.000 2.896 51 Y HA -0.318 4.231 4.550 -0.000 0.000 0.466 51 Y C 1.457 177.512 175.900 0.257 0.000 1.196 51 Y CA 1.573 59.764 58.100 0.151 0.000 2.514 51 Y CB -1.663 36.860 38.460 0.105 0.000 1.231 51 Y HN 0.789 nan 8.280 nan 0.000 0.632 52 D N -0.019 120.604 120.400 0.372 0.000 2.162 52 D HA 0.036 4.676 4.640 -0.000 0.000 0.203 52 D C 0.791 177.164 176.300 0.122 0.000 0.967 52 D CA 1.960 56.094 54.000 0.224 0.000 0.840 52 D CB -0.200 40.682 40.800 0.137 0.000 0.972 52 D HN 0.649 nan 8.370 nan 0.000 0.482 53 D N -1.218 119.305 120.400 0.206 0.000 3.091 53 D HA 0.204 4.844 4.640 -0.000 0.000 0.306 53 D C -0.512 175.923 176.300 0.224 0.000 1.660 53 D CA -0.415 53.697 54.000 0.187 0.000 0.795 53 D CB -0.704 40.163 40.800 0.113 0.000 1.331 53 D HN 0.030 nan 8.370 nan 0.000 0.490 54 A N 0.390 123.369 122.820 0.265 0.000 2.303 54 A HA 0.767 5.087 4.320 -0.000 0.000 0.317 54 A C -0.874 176.808 177.584 0.163 0.000 1.149 54 A CA -0.721 51.436 52.037 0.200 0.000 0.822 54 A CB 1.064 20.201 19.000 0.228 0.000 1.131 54 A HN 0.343 nan 8.150 nan 0.000 0.493 55 L N 2.364 123.623 121.223 0.060 0.000 2.464 55 L HA 0.668 5.008 4.340 -0.000 0.000 0.266 55 L C -1.452 175.411 176.870 -0.011 0.000 0.965 55 L CA -0.230 54.568 54.840 -0.071 0.000 0.833 55 L CB 2.250 44.186 42.059 -0.204 0.000 1.296 55 L HN 0.424 nan 8.230 nan 0.000 0.405 56 V N 3.622 123.519 119.914 -0.028 0.000 2.444 56 V HA 0.667 4.786 4.120 -0.000 0.000 0.294 56 V C -0.322 175.759 176.094 -0.022 0.000 1.022 56 V CA -0.381 61.919 62.300 0.000 0.000 0.850 56 V CB 1.788 33.602 31.823 -0.015 0.000 0.992 56 V HN 0.851 nan 8.190 nan 0.000 0.426 57 S N 4.839 120.531 115.700 -0.013 0.000 2.473 57 S HA 0.688 5.158 4.470 -0.000 0.000 0.307 57 S C -0.621 173.713 174.600 -0.444 0.000 1.094 57 S CA -0.906 57.208 58.200 -0.143 0.000 1.070 57 S CB 1.501 64.752 63.200 0.086 0.000 1.019 57 S HN 0.673 nan 8.310 nan 0.000 0.480 58 K N 1.912 121.958 120.400 -0.589 0.000 2.422 58 K HA 0.636 4.956 4.320 -0.000 0.000 0.251 58 K C -1.553 174.679 176.600 -0.614 0.000 0.933 58 K CA -0.788 55.147 56.287 -0.586 0.000 0.798 58 K CB 2.027 34.320 32.500 -0.345 0.000 1.238 58 K HN 0.761 nan 8.250 nan 0.000 0.428 59 Y N -2.175 117.773 120.300 -0.587 0.000 2.725 59 Y HA 0.609 5.158 4.550 -0.000 0.000 0.333 59 Y C -0.682 175.107 175.900 -0.186 0.000 1.242 59 Y CA -1.113 56.762 58.100 -0.374 0.000 1.059 59 Y CB 1.074 39.270 38.460 -0.439 0.000 1.306 59 Y HN 0.621 nan 8.280 nan 0.000 0.454 60 T N -2.547 112.097 114.554 0.151 0.000 2.742 60 T HA 0.393 4.743 4.350 -0.000 0.000 0.282 60 T C -1.027 173.786 174.700 0.188 0.000 1.025 60 T CA -0.791 61.353 62.100 0.073 0.000 1.020 60 T CB 2.039 70.909 68.868 0.002 0.000 1.317 60 T HN 0.779 nan 8.240 nan 0.000 0.538 61 D N -0.272 120.182 120.400 0.091 0.000 2.398 61 D HA 0.283 4.923 4.640 -0.000 0.000 0.247 61 D C 1.073 177.391 176.300 0.030 0.000 1.227 61 D CA -0.283 53.759 54.000 0.071 0.000 0.980 61 D CB 1.485 42.308 40.800 0.038 0.000 1.106 61 D HN 0.516 nan 8.370 nan 0.000 0.493 62 S N 0.013 115.718 115.700 0.007 0.000 2.595 62 S HA -0.098 4.372 4.470 -0.000 0.000 0.235 62 S C 1.124 175.718 174.600 -0.010 0.000 0.974 62 S CA 0.655 58.849 58.200 -0.011 0.000 0.942 62 S CB 0.033 63.234 63.200 0.002 0.000 0.766 62 S HN 0.400 nan 8.310 nan 0.000 0.536 63 Q N -0.320 119.479 119.800 -0.001 0.000 2.175 63 Q HA 0.317 4.657 4.340 -0.000 0.000 0.225 63 Q C 1.119 177.117 176.000 -0.004 0.000 0.837 63 Q CA 0.067 55.871 55.803 0.000 0.000 1.032 63 Q CB 0.782 29.524 28.738 0.006 0.000 1.137 63 Q HN 0.505 nan 8.270 nan 0.000 0.483 64 G N 2.053 110.847 108.800 -0.010 0.000 2.184 64 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.264 64 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.264 64 G C 0.258 175.149 174.900 -0.015 0.000 0.975 64 G CA 1.233 46.326 45.100 -0.013 0.000 0.642 64 G HN 0.416 nan 8.290 nan 0.000 0.536 65 K N -1.378 119.016 120.400 -0.011 0.000 2.380 65 K HA 0.713 5.033 4.320 -0.000 0.000 0.243 65 K C 0.647 177.234 176.600 -0.022 0.000 1.071 65 K CA -0.200 56.076 56.287 -0.018 0.000 0.942 65 K CB 0.508 33.001 32.500 -0.011 0.000 1.324 65 K HN 0.334 nan 8.250 nan 0.000 0.517 66 N N -0.205 118.476 118.700 -0.031 0.000 2.758 66 N HA -0.193 4.546 4.740 -0.000 0.000 0.248 66 N C -1.225 174.226 175.510 -0.097 0.000 1.076 66 N CA 0.683 53.709 53.050 -0.039 0.000 0.696 66 N CB -0.910 37.579 38.487 0.003 0.000 0.979 66 N HN 0.630 nan 8.380 nan 0.000 0.550 67 R N 0.278 120.704 120.500 -0.122 0.000 2.504 67 R HA 0.095 4.435 4.340 -0.000 0.000 0.291 67 R C -0.697 175.423 176.300 -0.299 0.000 0.974 67 R CA 1.049 57.029 56.100 -0.201 0.000 1.077 67 R CB 0.235 30.444 30.300 -0.153 0.000 0.926 67 R HN 0.196 nan 8.270 nan 0.000 0.407 68 T N 3.350 117.580 114.554 -0.540 0.000 2.893 68 T HA 0.369 4.719 4.350 -0.000 0.000 0.293 68 T C -1.109 173.159 174.700 -0.721 0.000 1.027 68 T CA -0.603 61.102 62.100 -0.657 0.000 0.988 68 T CB 2.073 70.368 68.868 -0.955 0.000 1.043 68 T HN 0.567 nan 8.240 nan 0.000 0.461 69 T N 3.258 117.539 114.554 -0.455 0.000 2.881 69 T HA 0.715 5.065 4.350 -0.000 0.000 0.290 69 T C -0.466 174.086 174.700 -0.245 0.000 1.000 69 T CA -0.683 61.203 62.100 -0.357 0.000 0.978 69 T CB 0.628 69.363 68.868 -0.221 0.000 0.997 69 T HN 0.658 nan 8.240 nan 0.000 0.443 70 I N -0.069 120.376 120.570 -0.208 0.000 2.647 70 I HA 0.794 4.964 4.170 -0.000 0.000 0.295 70 I C -0.841 175.337 176.117 0.102 0.000 1.078 70 I CA -1.303 59.956 61.300 -0.069 0.000 1.048 70 I CB 2.240 40.130 38.000 -0.182 0.000 1.239 70 I HN 0.353 nan 8.210 nan 0.000 0.421 71 R N 3.223 123.839 120.500 0.194 0.000 2.740 71 R HA 0.889 5.228 4.340 -0.000 0.000 0.282 71 R C -0.308 176.145 176.300 0.255 0.000 0.969 71 R CA -0.870 55.348 56.100 0.197 0.000 0.918 71 R CB 2.347 32.702 30.300 0.091 0.000 1.175 71 R HN 1.000 nan 8.270 nan 0.000 0.464 72 G N 0.796 109.658 108.800 0.102 0.000 2.749 72 G HA2 0.549 4.509 3.960 -0.000 0.000 0.300 72 G HA3 0.549 4.509 3.960 -0.000 0.000 0.300 72 G C -1.433 173.452 174.900 -0.026 0.000 1.352 72 G CA -0.933 44.146 45.100 -0.035 0.000 0.789 72 G HN 0.383 nan 8.290 nan 0.000 0.509 73 R N -0.174 120.311 120.500 -0.025 0.000 2.599 73 R HA 0.660 5.000 4.340 -0.000 0.000 0.295 73 R C -0.306 176.033 176.300 0.066 0.000 0.963 73 R CA -0.715 55.412 56.100 0.044 0.000 0.883 73 R CB 2.029 32.361 30.300 0.053 0.000 1.171 73 R HN 0.731 nan 8.270 nan 0.000 0.450 74 T N -0.981 113.666 114.554 0.156 0.000 2.948 74 T HA 0.622 4.972 4.350 -0.000 0.000 0.285 74 T C -0.481 174.339 174.700 0.201 0.000 1.019 74 T CA -0.950 61.292 62.100 0.237 0.000 1.013 74 T CB 1.766 70.929 68.868 0.492 0.000 1.117 74 T HN 0.379 nan 8.240 nan 0.000 0.533 75 K N 0.710 121.216 120.400 0.176 0.000 2.615 75 K HA 0.549 4.869 4.320 -0.000 0.000 0.249 75 K C -2.275 174.391 176.600 0.109 0.000 0.977 75 K CA -0.752 55.619 56.287 0.140 0.000 0.833 75 K CB 0.733 33.284 32.500 0.084 0.000 1.208 75 K HN 0.653 nan 8.250 nan 0.000 0.443 76 F N 2.062 122.016 119.950 0.006 0.000 2.480 76 F HA 0.459 4.985 4.527 -0.000 0.000 0.329 76 F C 0.210 176.021 175.800 0.019 0.000 1.091 76 F CA -0.408 57.611 58.000 0.031 0.000 0.972 76 F CB 2.162 41.115 39.000 -0.078 0.000 1.150 76 F HN 0.420 nan 8.300 nan 0.000 0.467 77 E N 2.508 122.827 120.200 0.199 0.000 2.731 77 E HA 0.410 4.760 4.350 -0.000 0.000 0.248 77 E C 0.382 177.056 176.600 0.122 0.000 1.084 77 E CA -0.329 56.148 56.400 0.129 0.000 0.776 77 E CB 1.317 31.068 29.700 0.086 0.000 1.404 77 E HN 0.872 nan 8.360 nan 0.000 0.395 78 G N 3.738 112.620 108.800 0.137 0.000 2.583 78 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.292 78 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.292 78 G C 0.835 175.803 174.900 0.114 0.000 1.203 78 G CA 0.449 45.609 45.100 0.101 0.000 0.987 78 G HN 0.625 nan 8.290 nan 0.000 0.554 79 N N 1.343 120.057 118.700 0.025 0.000 2.459 79 N HA -0.047 4.692 4.740 -0.000 0.000 0.181 79 N C 0.668 176.154 175.510 -0.040 0.000 1.046 79 N CA 1.369 54.391 53.050 -0.047 0.000 0.904 79 N CB -0.045 38.369 38.487 -0.123 0.000 0.964 79 N HN 0.744 nan 8.380 nan 0.000 0.444 80 K N 0.595 120.977 120.400 -0.030 0.000 2.174 80 K HA 0.328 4.648 4.320 -0.000 0.000 0.275 80 K C -0.764 175.816 176.600 -0.035 0.000 1.015 80 K CA -0.462 55.776 56.287 -0.082 0.000 0.933 80 K CB 0.801 33.296 32.500 -0.009 0.000 1.025 80 K HN 0.172 nan 8.250 nan 0.000 0.463 81 F N -1.950 117.798 119.950 -0.337 0.000 2.628 81 F HA 0.404 4.930 4.527 -0.000 0.000 0.309 81 F C -0.737 174.973 175.800 -0.151 0.000 1.108 81 F CA -1.084 56.587 58.000 -0.548 0.000 0.971 81 F CB 1.122 39.141 39.000 -1.636 0.000 1.279 81 F HN 0.467 nan 8.300 nan 0.000 0.441 82 T N 0.826 115.392 114.554 0.019 0.000 2.925 82 T HA 0.839 5.189 4.350 -0.000 0.000 0.285 82 T C -0.728 174.077 174.700 0.175 0.000 1.021 82 T CA -0.686 61.456 62.100 0.069 0.000 1.042 82 T CB 1.827 70.720 68.868 0.041 0.000 1.037 82 T HN 0.734 nan 8.240 nan 0.000 0.481 83 I N 1.797 122.478 120.570 0.186 0.000 2.465 83 I HA 0.375 4.545 4.170 -0.000 0.000 0.291 83 I C -0.885 175.229 176.117 -0.004 0.000 1.014 83 I CA -0.780 60.552 61.300 0.053 0.000 1.093 83 I CB 2.023 39.980 38.000 -0.073 0.000 1.267 83 I HN 0.674 nan 8.210 nan 0.000 0.431 84 D N 6.251 126.614 120.400 -0.061 0.000 2.461 84 D HA 0.259 4.899 4.640 -0.000 0.000 0.240 84 D C -1.056 175.237 176.300 -0.013 0.000 1.094 84 D CA -0.261 53.748 54.000 0.015 0.000 0.868 84 D CB 0.668 41.492 40.800 0.041 0.000 1.062 84 D HN 0.157 nan 8.370 nan 0.000 0.530 85 Y N 1.916 122.304 120.300 0.147 0.000 2.300 85 Y HA 0.216 4.766 4.550 -0.000 0.000 0.328 85 Y C 1.357 177.320 175.900 0.104 0.000 1.270 85 Y CA -0.415 57.767 58.100 0.137 0.000 1.352 85 Y CB 0.604 39.174 38.460 0.185 0.000 1.286 85 Y HN 0.286 nan 8.280 nan 0.000 0.536 86 N N 1.292 120.160 118.700 0.279 0.000 2.416 86 N HA -0.095 4.645 4.740 -0.000 0.000 0.246 86 N C 0.905 176.513 175.510 0.162 0.000 1.260 86 N CA 0.175 53.326 53.050 0.167 0.000 0.897 86 N CB 0.252 38.816 38.487 0.129 0.000 1.110 86 N HN 0.746 nan 8.380 nan 0.000 0.439 87 D N 0.640 121.108 120.400 0.113 0.000 2.263 87 D HA -0.258 4.382 4.640 -0.000 0.000 0.193 87 D C 0.162 176.522 176.300 0.100 0.000 1.013 87 D CA 1.577 55.634 54.000 0.095 0.000 0.892 87 D CB 0.130 40.969 40.800 0.066 0.000 0.909 87 D HN 0.459 nan 8.370 nan 0.000 0.449 88 K N -1.019 119.439 120.400 0.097 0.000 2.310 88 K HA 0.326 4.646 4.320 -0.000 0.000 0.290 88 K C 0.405 177.068 176.600 0.104 0.000 1.077 88 K CA 0.538 56.875 56.287 0.084 0.000 0.922 88 K CB 0.154 32.686 32.500 0.054 0.000 1.057 88 K HN 0.277 nan 8.250 nan 0.000 0.479 89 G N 3.851 112.721 108.800 0.118 0.000 2.168 89 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.197 89 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.197 89 G C 0.702 175.731 174.900 0.215 0.000 0.997 89 G CA 0.220 45.393 45.100 0.122 0.000 0.658 89 G HN 0.724 nan 8.290 nan 0.000 0.513 90 K N 0.675 121.181 120.400 0.177 0.000 2.160 90 K HA 0.033 4.353 4.320 -0.000 0.000 0.206 90 K C 2.672 179.327 176.600 0.092 0.000 1.047 90 K CA 2.053 58.437 56.287 0.161 0.000 0.930 90 K CB -0.350 32.206 32.500 0.095 0.000 0.720 90 K HN 0.778 nan 8.250 nan 0.000 0.450 91 A N -0.122 122.672 122.820 -0.043 0.000 2.125 91 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 91 A C 1.333 178.679 177.584 -0.397 0.000 1.156 91 A CA 0.993 52.864 52.037 -0.277 0.000 0.671 91 A CB -0.407 18.305 19.000 -0.479 0.000 0.794 91 A HN 0.371 nan 8.150 nan 0.000 0.459 92 F N -0.297 119.684 119.950 0.052 0.000 2.721 92 F HA 0.190 4.717 4.527 -0.000 0.000 0.301 92 F C 0.950 177.021 175.800 0.452 0.000 1.096 92 F CA -0.128 57.968 58.000 0.160 0.000 1.308 92 F CB 0.108 39.093 39.000 -0.025 0.000 1.086 92 F HN -0.115 nan 8.300 nan 0.000 0.587 93 S N 1.477 117.503 115.700 0.544 0.000 2.510 93 S HA 0.638 5.108 4.470 -0.000 0.000 0.279 93 S C 0.213 174.933 174.600 0.201 0.000 1.284 93 S CA -0.029 58.417 58.200 0.411 0.000 1.059 93 S CB 0.471 63.837 63.200 0.276 0.000 0.901 93 S HN 0.340 nan 8.310 nan 0.000 0.491 94 A N 4.789 127.705 122.820 0.159 0.000 2.490 94 A HA 0.693 5.013 4.320 -0.000 0.000 0.292 94 A C -3.400 174.057 177.584 -0.213 0.000 1.047 94 A CA -1.348 50.620 52.037 -0.115 0.000 0.632 94 A CB 0.372 19.178 19.000 -0.323 0.000 1.323 94 A HN 0.488 nan 8.150 nan 0.000 0.448 95 P HA 0.646 nan 4.420 nan 0.000 0.284 95 P C -1.367 175.717 177.300 -0.359 0.000 1.253 95 P CA 0.206 63.191 63.100 -0.192 0.000 0.800 95 P CB 0.279 31.835 31.700 -0.238 0.000 0.961 96 Y N -0.542 119.572 120.300 -0.310 0.000 2.609 96 Y HA 0.641 5.191 4.550 -0.000 0.000 0.342 96 Y C 0.142 175.525 175.900 -0.861 0.000 1.058 96 Y CA -0.655 57.067 58.100 -0.631 0.000 1.055 96 Y CB 2.259 39.926 38.460 -1.323 0.000 1.292 96 Y HN 0.224 nan 8.280 nan 0.000 0.476 97 S N 0.670 116.009 115.700 -0.603 0.000 2.614 97 S HA 0.566 5.036 4.470 -0.000 0.000 0.275 97 S C -1.866 172.512 174.600 -0.369 0.000 1.161 97 S CA -0.639 57.182 58.200 -0.632 0.000 0.969 97 S CB 0.807 63.317 63.200 -1.150 0.000 1.059 97 S HN 0.421 nan 8.310 nan 0.000 0.482 98 V N 7.300 127.064 119.914 -0.250 0.000 2.405 98 V HA 0.220 4.339 4.120 -0.000 0.000 0.264 98 V C 1.220 177.122 176.094 -0.319 0.000 1.048 98 V CA 0.017 62.127 62.300 -0.316 0.000 0.966 98 V CB 0.481 32.019 31.823 -0.475 0.000 1.015 98 V HN 0.934 nan 8.190 nan 0.000 0.477 99 L N 3.894 124.904 121.223 -0.355 0.000 2.209 99 L HA 0.387 4.726 4.340 -0.000 0.000 0.207 99 L C 0.976 177.783 176.870 -0.106 0.000 1.094 99 L CA 1.023 55.658 54.840 -0.342 0.000 0.790 99 L CB -0.021 41.553 42.059 -0.808 0.000 0.932 99 L HN 0.769 nan 8.230 nan 0.000 0.447 100 A N -1.312 121.431 122.820 -0.128 0.000 2.605 100 A HA 0.654 4.974 4.320 -0.000 0.000 0.294 100 A C -0.735 176.728 177.584 -0.202 0.000 1.062 100 A CA -0.243 51.760 52.037 -0.056 0.000 0.682 100 A CB 1.912 21.016 19.000 0.173 0.000 1.278 100 A HN -0.122 nan 8.150 nan 0.000 0.410 101 T N -0.219 114.129 114.554 -0.343 0.000 2.907 101 T HA 0.464 4.814 4.350 -0.000 0.000 0.344 101 T C -1.570 172.759 174.700 -0.618 0.000 1.675 101 T CA 0.371 62.098 62.100 -0.620 0.000 1.076 101 T CB 1.339 69.855 68.868 -0.586 0.000 1.483 101 T HN 1.118 nan 8.240 nan 0.000 0.487 102 D N 1.400 121.408 120.400 -0.654 0.000 2.440 102 D HA 0.164 4.804 4.640 -0.000 0.000 0.216 102 D C 0.973 177.295 176.300 0.035 0.000 1.150 102 D CA -0.068 53.789 54.000 -0.237 0.000 0.832 102 D CB -0.399 40.315 40.800 -0.144 0.000 0.992 102 D HN 0.721 nan 8.370 nan 0.000 0.502 103 Y N 0.352 120.644 120.300 -0.013 0.000 2.832 103 Y HA -0.383 4.166 4.550 -0.000 0.000 0.490 103 Y C 1.764 177.724 175.900 0.100 0.000 1.101 103 Y CA 2.014 60.193 58.100 0.131 0.000 2.919 103 Y CB -1.252 37.242 38.460 0.057 0.000 0.865 103 Y HN 0.099 nan 8.280 nan 0.000 0.549 104 E N 0.094 120.405 120.200 0.185 0.000 2.216 104 E HA -0.024 4.325 4.350 -0.000 0.000 0.192 104 E C 0.992 177.601 176.600 0.014 0.000 0.988 104 E CA 1.614 58.048 56.400 0.058 0.000 0.834 104 E CB -0.249 29.483 29.700 0.054 0.000 0.772 104 E HN 0.810 nan 8.360 nan 0.000 0.479 105 N N -1.417 117.344 118.700 0.102 0.000 2.486 105 N HA 0.067 4.807 4.740 -0.000 0.000 0.242 105 N C -0.047 175.693 175.510 0.383 0.000 1.083 105 N CA 0.020 53.171 53.050 0.168 0.000 0.844 105 N CB 0.641 39.270 38.487 0.237 0.000 1.527 105 N HN 0.113 nan 8.380 nan 0.000 0.462 106 Y N -0.775 119.746 120.300 0.367 0.000 2.655 106 Y HA 0.890 5.440 4.550 -0.001 0.000 0.336 106 Y C -1.847 174.188 175.900 0.226 0.000 1.154 106 Y CA -1.807 56.539 58.100 0.411 0.000 1.055 106 Y CB 1.115 39.688 38.460 0.189 0.000 1.295 106 Y HN -0.066 nan 8.280 nan 0.000 0.465 107 A N 1.629 124.510 122.820 0.101 0.000 2.594 107 A HA 0.768 5.088 4.320 -0.000 0.000 0.295 107 A C -2.041 175.528 177.584 -0.025 0.000 1.071 107 A CA -0.786 51.143 52.037 -0.181 0.000 0.685 107 A CB 1.259 19.955 19.000 -0.506 0.000 1.285 107 A HN 0.764 nan 8.150 nan 0.000 0.405 108 I N 1.553 122.071 120.570 -0.087 0.000 2.406 108 I HA 0.555 4.725 4.170 -0.000 0.000 0.290 108 I C -0.842 175.053 176.117 -0.370 0.000 0.999 108 I CA -0.892 60.314 61.300 -0.156 0.000 1.124 108 I CB 1.946 39.924 38.000 -0.035 0.000 1.289 108 I HN 0.356 nan 8.210 nan 0.000 0.441 109 V N 5.290 124.848 119.914 -0.594 0.000 2.735 109 V HA 0.446 4.565 4.120 -0.000 0.000 0.310 109 V C -0.380 175.383 176.094 -0.552 0.000 1.061 109 V CA -0.691 61.220 62.300 -0.648 0.000 0.913 109 V CB 2.172 33.464 31.823 -0.886 0.000 1.005 109 V HN 0.785 nan 8.190 nan 0.000 0.428 110 E N 1.980 121.965 120.200 -0.358 0.000 2.227 110 E HA 0.804 5.154 4.350 -0.000 0.000 0.268 110 E C -0.384 176.157 176.600 -0.098 0.000 0.907 110 E CA -0.390 55.869 56.400 -0.235 0.000 0.786 110 E CB 2.303 31.878 29.700 -0.209 0.000 1.191 110 E HN 0.932 nan 8.360 nan 0.000 0.411 111 G N 0.693 109.422 108.800 -0.119 0.000 2.559 111 G HA2 0.360 4.320 3.960 -0.000 0.000 0.291 111 G HA3 0.360 4.320 3.960 -0.000 0.000 0.291 111 G C -1.139 173.576 174.900 -0.308 0.000 1.424 111 G CA -0.577 44.376 45.100 -0.245 0.000 0.786 111 G HN 0.582 nan 8.290 nan 0.000 0.485 112 c N 1.940 120.294 118.600 -0.409 0.000 2.814 112 c HA 0.433 5.002 4.570 -0.000 0.000 0.242 112 c C -2.012 171.938 174.090 -0.233 0.000 1.704 112 c CA -1.297 54.892 56.329 -0.233 0.000 1.608 112 c CB -0.465 41.941 42.510 -0.172 0.000 2.939 112 c HN 0.560 nan 8.230 nan 0.000 0.512 113 P HA 0.218 nan 4.420 nan 0.000 0.275 113 P C 0.644 177.862 177.300 -0.136 0.000 1.228 113 P CA 0.454 63.473 63.100 -0.136 0.000 0.786 113 P CB 1.309 33.003 31.700 -0.010 0.000 0.927 114 A N 3.471 126.203 122.820 -0.147 0.000 1.978 114 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 114 A C 2.218 179.694 177.584 -0.179 0.000 1.170 114 A CA 1.994 53.948 52.037 -0.138 0.000 0.636 114 A CB -1.505 17.420 19.000 -0.125 0.000 0.810 114 A HN 0.600 nan 8.150 nan 0.000 0.448 115 A N -0.597 122.031 122.820 -0.321 0.000 2.076 115 A HA 0.229 4.549 4.320 -0.000 0.000 0.220 115 A C 1.946 179.440 177.584 -0.149 0.000 1.160 115 A CA 1.668 53.474 52.037 -0.385 0.000 0.653 115 A CB -0.539 17.834 19.000 -1.046 0.000 0.801 115 A HN 1.162 nan 8.150 nan 0.000 0.455 116 A N -0.817 121.940 122.820 -0.105 0.000 2.507 116 A HA 0.372 4.692 4.320 -0.000 0.000 0.270 116 A C 0.479 178.052 177.584 -0.019 0.000 1.318 116 A CA -0.038 51.980 52.037 -0.032 0.000 0.924 116 A CB -0.395 18.594 19.000 -0.018 0.000 1.061 116 A HN 0.427 nan 8.150 nan 0.000 0.516 117 N N -0.760 117.917 118.700 -0.038 0.000 2.740 117 N HA -0.234 4.506 4.740 -0.000 0.000 0.248 117 N C 1.024 176.532 175.510 -0.004 0.000 1.062 117 N CA 1.633 54.670 53.050 -0.021 0.000 0.704 117 N CB -1.494 36.990 38.487 -0.005 0.000 0.968 117 N HN 1.454 nan 8.380 nan 0.000 0.547 118 G N -1.100 107.686 108.800 -0.024 0.000 2.225 118 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.254 118 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.254 118 G C -0.124 174.811 174.900 0.057 0.000 0.988 118 G CA 1.096 46.191 45.100 -0.009 0.000 0.625 118 G HN 0.974 nan 8.290 nan 0.000 0.527 119 H N -1.776 117.278 119.070 -0.027 0.000 3.085 119 H HA 0.674 5.230 4.556 -0.000 0.000 0.356 119 H C -1.274 174.079 175.328 0.042 0.000 1.178 119 H CA 0.158 56.208 56.048 0.002 0.000 1.214 119 H CB 2.246 32.016 29.762 0.014 0.000 1.881 119 H HN 0.839 nan 8.280 nan 0.000 0.538 120 V N 5.875 125.448 119.914 -0.568 0.000 3.167 120 V HA 0.517 4.637 4.120 -0.000 0.000 0.293 120 V C -1.583 174.373 176.094 -0.230 0.000 1.379 120 V CA -0.538 61.637 62.300 -0.208 0.000 1.019 120 V CB 2.020 33.848 31.823 0.009 0.000 1.115 120 V HN 0.786 nan 8.190 nan 0.000 0.442 121 I N 6.537 127.091 120.570 -0.027 0.000 2.466 121 I HA 0.582 4.752 4.170 -0.000 0.000 0.289 121 I C -1.218 174.959 176.117 0.101 0.000 1.026 121 I CA -0.616 60.657 61.300 -0.045 0.000 1.078 121 I CB 1.806 39.762 38.000 -0.073 0.000 1.249 121 I HN 0.817 nan 8.210 nan 0.000 0.429 122 Y N 4.565 124.843 120.300 -0.036 0.000 2.605 122 Y HA 0.840 5.390 4.550 -0.000 0.000 0.343 122 Y C -1.282 174.647 175.900 0.048 0.000 1.036 122 Y CA -1.346 56.760 58.100 0.011 0.000 1.065 122 Y CB 1.109 39.575 38.460 0.009 0.000 1.288 122 Y HN 0.113 nan 8.280 nan 0.000 0.481 123 V N 3.117 123.208 119.914 0.294 0.000 2.448 123 V HA 0.422 4.542 4.120 -0.000 0.000 0.295 123 V C -0.798 175.515 176.094 0.365 0.000 1.025 123 V CA -0.666 61.793 62.300 0.265 0.000 0.859 123 V CB 1.243 33.268 31.823 0.336 0.000 0.988 123 V HN 0.882 nan 8.190 nan 0.000 0.431 124 Q N 5.000 125.002 119.800 0.335 0.000 2.394 124 Q HA 0.756 5.096 4.340 -0.000 0.000 0.273 124 Q C -1.882 174.441 176.000 0.538 0.000 1.089 124 Q CA -0.982 55.081 55.803 0.433 0.000 0.812 124 Q CB 2.794 31.796 28.738 0.440 0.000 1.353 124 Q HN 0.411 nan 8.270 nan 0.000 0.438 125 L N 1.805 123.351 121.223 0.539 0.000 2.334 125 L HA 0.534 4.873 4.340 -0.000 0.000 0.276 125 L C 0.151 177.242 176.870 0.368 0.000 1.014 125 L CA -0.731 54.386 54.840 0.460 0.000 0.815 125 L CB 1.698 43.887 42.059 0.217 0.000 1.268 125 L HN 0.822 nan 8.230 nan 0.000 0.428 126 R N 2.269 122.758 120.500 -0.018 0.000 2.522 126 R HA 0.113 4.452 4.340 -0.000 0.000 0.284 126 R C -0.308 175.920 176.300 -0.120 0.000 1.032 126 R CA -0.275 55.486 56.100 -0.564 0.000 1.049 126 R CB 0.500 30.340 30.300 -0.767 0.000 0.956 126 R HN 0.482 nan 8.270 nan 0.000 0.422 127 M N 4.225 123.720 119.600 -0.175 0.000 2.088 127 M HA 0.239 4.719 4.480 -0.000 0.000 0.346 127 M C -1.223 174.975 176.300 -0.170 0.000 1.111 127 M CA 0.237 55.495 55.300 -0.071 0.000 1.017 127 M CB 1.588 34.111 32.600 -0.129 0.000 1.568 127 M HN 0.569 nan 8.290 nan 0.000 0.445 128 T N 4.446 118.939 114.554 -0.101 0.000 2.956 128 T HA 0.440 4.790 4.350 -0.000 0.000 0.312 128 T C 0.543 175.237 174.700 -0.009 0.000 1.151 128 T CA -0.710 61.342 62.100 -0.080 0.000 1.024 128 T CB 0.812 69.641 68.868 -0.065 0.000 1.140 128 T HN 0.737 nan 8.240 nan 0.000 0.473 129 L N 2.932 124.157 121.223 0.002 0.000 2.450 129 L HA 0.107 4.446 4.340 -0.000 0.000 0.224 129 L C 2.697 179.603 176.870 0.061 0.000 1.149 129 L CA 0.728 55.609 54.840 0.067 0.000 0.816 129 L CB -0.242 41.843 42.059 0.043 0.000 0.932 129 L HN 0.639 nan 8.230 nan 0.000 0.449 130 R N 0.182 120.705 120.500 0.039 0.000 2.189 130 R HA -0.068 4.272 4.340 -0.000 0.000 0.218 130 R C 1.858 178.205 176.300 0.078 0.000 1.074 130 R CA 1.031 57.151 56.100 0.034 0.000 0.991 130 R CB 0.185 30.491 30.300 0.011 0.000 0.883 130 R HN 0.294 nan 8.270 nan 0.000 0.457 131 R N -2.114 118.477 120.500 0.150 0.000 2.469 131 R HA 0.113 4.453 4.340 -0.000 0.000 0.250 131 R C -0.652 175.868 176.300 0.367 0.000 0.909 131 R CA -0.237 56.017 56.100 0.257 0.000 1.050 131 R CB 0.698 31.209 30.300 0.350 0.000 1.256 131 R HN -0.043 nan 8.270 nan 0.000 0.550 132 F N 2.200 122.160 119.950 0.017 0.000 2.361 132 F HA 0.297 4.824 4.527 -0.000 0.000 0.364 132 F C -0.564 175.239 175.800 0.003 0.000 1.117 132 F CA -0.823 57.090 58.000 -0.145 0.000 1.071 132 F CB 0.602 39.238 39.000 -0.607 0.000 1.188 132 F HN -0.078 nan 8.300 nan 0.000 0.464 133 H N 7.965 126.737 119.070 -0.497 0.000 2.673 133 H HA 0.341 4.897 4.556 -0.000 0.000 0.293 133 H C -2.454 172.500 175.328 -0.623 0.000 1.065 133 H CA -2.582 53.218 56.048 -0.414 0.000 1.236 133 H CB 1.263 30.905 29.762 -0.200 0.000 1.389 133 H HN 0.385 nan 8.280 nan 0.000 0.481 134 P HA -0.034 nan 4.420 nan 0.000 0.264 134 P C -0.339 176.533 177.300 -0.714 0.000 1.236 134 P CA -0.108 62.574 63.100 -0.698 0.000 0.811 134 P CB 0.552 32.085 31.700 -0.278 0.000 0.840 142 L N 2.356 123.746 121.223 0.277 0.000 2.013 142 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 142 L C 2.408 179.406 176.870 0.213 0.000 1.073 142 L CA 2.595 57.578 54.840 0.238 0.000 0.753 142 L CB -0.866 41.242 42.059 0.081 0.000 0.890 142 L HN 0.504 nan 8.230 nan 0.000 0.432 143 Q N -1.616 118.214 119.800 0.050 0.000 2.096 143 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 143 Q C 2.206 178.217 176.000 0.019 0.000 0.982 143 Q CA 1.781 57.571 55.803 -0.021 0.000 0.850 143 Q CB -0.404 28.232 28.738 -0.169 0.000 0.901 143 Q HN 0.573 nan 8.270 nan 0.000 0.422 144 H N -1.342 117.841 119.070 0.189 0.000 2.357 144 H HA -0.120 4.435 4.556 -0.000 0.000 0.301 144 H C 1.776 177.227 175.328 0.206 0.000 1.082 144 H CA 1.429 57.576 56.048 0.164 0.000 1.342 144 H CB -0.538 29.305 29.762 0.136 0.000 1.389 144 H HN 0.339 nan 8.280 nan 0.000 0.511 145 Y N 2.315 122.793 120.300 0.297 0.000 2.097 145 Y HA -0.262 4.288 4.550 -0.001 0.000 0.282 145 Y C 2.441 178.459 175.900 0.195 0.000 1.152 145 Y CA 2.090 60.364 58.100 0.290 0.000 1.136 145 Y CB -0.532 38.204 38.460 0.459 0.000 0.975 145 Y HN 0.049 nan 8.280 nan 0.000 0.498 146 T N 1.330 115.969 114.554 0.142 0.000 2.684 146 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 146 T C 1.804 176.508 174.700 0.008 0.000 1.036 146 T CA 1.517 63.639 62.100 0.036 0.000 1.148 146 T CB -0.760 68.204 68.868 0.160 0.000 0.863 146 T HN 0.305 nan 8.240 nan 0.000 0.436 147 L N 1.872 123.137 121.223 0.071 0.000 2.012 147 L HA -0.112 4.227 4.340 -0.000 0.000 0.210 147 L C 1.867 178.741 176.870 0.006 0.000 1.073 147 L CA 1.892 56.771 54.840 0.065 0.000 0.748 147 L CB -0.897 41.230 42.059 0.115 0.000 0.891 147 L HN 0.134 nan 8.230 nan 0.000 0.431 148 D N -1.044 119.354 120.400 -0.003 0.000 2.117 148 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 148 D C 2.140 178.382 176.300 -0.097 0.000 0.987 148 D CA 0.968 54.948 54.000 -0.034 0.000 0.829 148 D CB -0.016 40.781 40.800 -0.005 0.000 0.961 148 D HN 0.437 nan 8.370 nan 0.000 0.460 149 Q N 0.510 120.193 119.800 -0.196 0.000 2.119 149 Q HA -0.062 4.278 4.340 -0.000 0.000 0.201 149 Q C 2.560 178.494 176.000 -0.110 0.000 0.972 149 Q CA 0.411 56.098 55.803 -0.194 0.000 0.847 149 Q CB -0.506 28.026 28.738 -0.345 0.000 0.903 149 Q HN 0.214 nan 8.270 nan 0.000 0.433 150 V N 1.766 121.616 119.914 -0.105 0.000 2.295 150 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 150 V C 1.880 177.863 176.094 -0.185 0.000 1.049 150 V CA 1.917 64.122 62.300 -0.157 0.000 1.024 150 V CB -0.692 31.022 31.823 -0.182 0.000 0.648 150 V HN 0.438 nan 8.190 nan 0.000 0.447 151 N N -0.454 118.170 118.700 -0.127 0.000 2.120 151 N HA -0.233 4.507 4.740 -0.000 0.000 0.188 151 N C 1.904 177.363 175.510 -0.086 0.000 1.024 151 N CA 1.271 54.260 53.050 -0.102 0.000 0.852 151 N CB -0.153 38.302 38.487 -0.054 0.000 1.003 151 N HN 0.568 nan 8.380 nan 0.000 0.424 152 Q N 0.141 119.900 119.800 -0.068 0.000 2.226 152 Q HA -0.013 4.326 4.340 -0.000 0.000 0.204 152 Q C 0.543 176.515 176.000 -0.047 0.000 0.975 152 Q CA 0.801 56.577 55.803 -0.045 0.000 0.866 152 Q CB 0.104 28.825 28.738 -0.029 0.000 0.915 152 Q HN 0.449 nan 8.270 nan 0.000 0.440 153 N N 0.079 118.732 118.700 -0.078 0.000 2.204 153 N HA 0.009 4.748 4.740 -0.000 0.000 0.219 153 N C 0.908 176.296 175.510 -0.203 0.000 1.151 153 N CA 0.029 53.020 53.050 -0.099 0.000 0.867 153 N CB 0.579 39.035 38.487 -0.052 0.000 1.043 153 N HN 0.028 nan 8.380 nan 0.000 0.516 154 K N 2.440 122.726 120.400 -0.190 0.000 2.034 154 K HA -0.155 4.165 4.320 -0.000 0.000 0.214 154 K C 1.825 178.317 176.600 -0.180 0.000 1.051 154 K CA 1.617 57.770 56.287 -0.223 0.000 0.931 154 K CB -0.021 32.374 32.500 -0.174 0.000 0.715 154 K HN -0.012 nan 8.250 nan 0.000 0.446 155 K N -0.650 119.678 120.400 -0.121 0.000 2.015 155 K HA -0.194 4.126 4.320 -0.000 0.000 0.216 155 K C 2.063 178.601 176.600 -0.103 0.000 1.052 155 K CA 1.874 58.110 56.287 -0.084 0.000 0.937 155 K CB -0.461 32.010 32.500 -0.048 0.000 0.719 155 K HN 0.319 nan 8.250 nan 0.000 0.446 156 A N 0.859 123.597 122.820 -0.137 0.000 1.877 156 A HA -0.162 4.157 4.320 -0.000 0.000 0.216 156 A C 2.126 179.517 177.584 -0.322 0.000 1.186 156 A CA 1.535 53.478 52.037 -0.156 0.000 0.620 156 A CB -0.622 18.333 19.000 -0.075 0.000 0.822 156 A HN 0.285 nan 8.150 nan 0.000 0.443 157 I N -0.279 119.959 120.570 -0.553 0.000 2.163 157 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 157 I C 2.530 178.560 176.117 -0.144 0.000 1.085 157 I CA 1.468 62.480 61.300 -0.481 0.000 1.347 157 I CB -0.391 37.351 38.000 -0.430 0.000 1.044 157 I HN 0.338 nan 8.210 nan 0.000 0.408 158 E N 0.402 120.537 120.200 -0.109 0.000 2.085 158 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 158 E C 2.025 178.628 176.600 0.005 0.000 0.994 158 E CA 1.350 57.741 56.400 -0.015 0.000 0.801 158 E CB -0.220 29.465 29.700 -0.024 0.000 0.743 158 E HN 0.408 nan 8.360 nan 0.000 0.453 159 E N 1.159 121.349 120.200 -0.016 0.000 2.077 159 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 159 E C 1.570 178.188 176.600 0.031 0.000 0.989 159 E CA 1.280 57.685 56.400 0.008 0.000 0.800 159 E CB -0.076 29.627 29.700 0.005 0.000 0.746 159 E HN 0.124 nan 8.360 nan 0.000 0.452 160 D N -0.551 119.880 120.400 0.051 0.000 2.123 160 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 160 D C 1.806 178.200 176.300 0.156 0.000 0.976 160 D CA 0.473 54.529 54.000 0.094 0.000 0.831 160 D CB -0.194 40.736 40.800 0.217 0.000 0.974 160 D HN 0.147 nan 8.370 nan 0.000 0.469 161 L N 1.373 122.703 121.223 0.178 0.000 2.042 161 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 161 L C 2.228 179.189 176.870 0.152 0.000 1.076 161 L CA 1.544 56.515 54.840 0.219 0.000 0.749 161 L CB -0.755 41.400 42.059 0.159 0.000 0.893 161 L HN -0.005 nan 8.230 nan 0.000 0.432 162 K N -1.561 118.885 120.400 0.076 0.000 2.103 162 K HA -0.264 4.056 4.320 -0.000 0.000 0.207 162 K C 2.321 178.904 176.600 -0.029 0.000 1.048 162 K CA 1.357 57.661 56.287 0.029 0.000 0.930 162 K CB -0.291 32.216 32.500 0.012 0.000 0.716 162 K HN 0.405 nan 8.250 nan 0.000 0.444 163 H N -0.614 118.334 119.070 -0.203 0.000 2.489 163 H HA -0.125 4.430 4.556 -0.000 0.000 0.293 163 H C 0.285 175.293 175.328 -0.533 0.000 1.066 163 H CA 1.244 57.039 56.048 -0.421 0.000 1.305 163 H CB 0.165 29.543 29.762 -0.640 0.000 1.386 163 H HN 0.184 nan 8.280 nan 0.000 0.551 164 F N 0.203 120.245 119.950 0.152 0.000 2.684 164 F HA 0.212 4.739 4.527 -0.000 0.000 0.298 164 F C 0.447 176.316 175.800 0.114 0.000 1.120 164 F CA -0.235 57.840 58.000 0.126 0.000 1.332 164 F CB -0.414 38.525 39.000 -0.103 0.000 0.986 164 F HN 0.029 nan 8.300 nan 0.000 0.524 165 N N 0.675 119.468 118.700 0.155 0.000 2.754 165 N HA -0.198 4.541 4.740 -0.000 0.000 0.248 165 N C -0.835 174.746 175.510 0.120 0.000 1.093 165 N CA 0.108 53.227 53.050 0.115 0.000 0.699 165 N CB -1.401 37.163 38.487 0.128 0.000 1.016 165 N HN 0.265 nan 8.380 nan 0.000 0.552 166 L N -0.491 120.803 121.223 0.120 0.000 2.303 166 L HA 0.601 4.941 4.340 -0.000 0.000 0.256 166 L C -0.217 176.701 176.870 0.079 0.000 1.034 166 L CA -0.867 54.030 54.840 0.095 0.000 0.832 166 L CB 2.052 44.174 42.059 0.105 0.000 1.403 166 L HN -0.030 nan 8.230 nan 0.000 0.419 167 K N -0.379 120.057 120.400 0.060 0.000 2.422 167 K HA 0.234 4.553 4.320 -0.000 0.000 0.251 167 K C -0.264 176.383 176.600 0.078 0.000 0.933 167 K CA -0.740 55.590 56.287 0.072 0.000 0.798 167 K CB 2.438 34.967 32.500 0.047 0.000 1.238 167 K HN 0.371 nan 8.250 nan 0.000 0.428 168 Y N 2.934 123.240 120.300 0.010 0.000 2.193 168 Y HA -0.281 4.269 4.550 -0.000 0.000 0.285 168 Y C 1.947 177.849 175.900 0.003 0.000 1.166 168 Y CA 2.387 60.493 58.100 0.010 0.000 1.181 168 Y CB 0.211 38.672 38.460 0.002 0.000 0.976 168 Y HN 0.750 nan 8.280 nan 0.000 0.520 169 E N -1.306 118.933 120.200 0.066 0.000 2.204 169 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 169 E C 1.053 177.594 176.600 -0.100 0.000 0.990 169 E CA 1.471 57.868 56.400 -0.004 0.000 0.821 169 E CB -0.350 29.372 29.700 0.037 0.000 0.750 169 E HN 0.424 nan 8.360 nan 0.000 0.477 170 D N 0.745 121.083 120.400 -0.102 0.000 2.349 170 D HA 0.115 4.755 4.640 -0.000 0.000 0.224 170 D C 0.460 176.634 176.300 -0.211 0.000 1.029 170 D CA 0.343 54.267 54.000 -0.128 0.000 0.879 170 D CB 0.140 40.899 40.800 -0.068 0.000 0.906 170 D HN 0.227 nan 8.370 nan 0.000 0.528 171 L N 0.714 121.777 121.223 -0.266 0.000 2.379 171 L HA 0.207 4.547 4.340 -0.000 0.000 0.269 171 L C 0.734 177.427 176.870 -0.295 0.000 1.084 171 L CA -0.662 54.013 54.840 -0.274 0.000 0.802 171 L CB 0.949 42.820 42.059 -0.312 0.000 1.175 171 L HN -0.022 nan 8.230 nan 0.000 0.448 172 H N 0.962 119.978 119.070 -0.088 0.000 2.722 172 H HA 0.053 4.609 4.556 -0.000 0.000 0.328 172 H C 0.018 175.317 175.328 -0.049 0.000 1.067 172 H CA -0.092 55.920 56.048 -0.059 0.000 1.447 172 H CB 1.670 31.422 29.762 -0.016 0.000 1.469 172 H HN 0.498 nan 8.280 nan 0.000 0.544 173 S N 1.698 117.437 115.700 0.064 0.000 2.549 173 S HA 0.052 4.522 4.470 -0.000 0.000 0.279 173 S C 0.930 175.690 174.600 0.267 0.000 1.321 173 S CA -0.291 57.981 58.200 0.121 0.000 1.054 173 S CB 0.231 63.479 63.200 0.080 0.000 0.899 173 S HN 0.803 nan 8.310 nan 0.000 0.497 174 T N 1.144 115.861 114.554 0.273 0.000 3.252 174 T HA 0.345 4.695 4.350 -0.000 0.000 0.286 174 T C -0.069 174.741 174.700 0.184 0.000 1.013 174 T CA -0.543 61.705 62.100 0.247 0.000 0.914 174 T CB -0.650 68.317 68.868 0.165 0.000 1.131 174 T HN 0.507 nan 8.240 nan 0.000 0.529 175 c N 3.697 122.430 118.600 0.222 0.000 2.982 175 c HA 0.667 5.237 4.570 -0.000 0.000 0.372 175 c C -1.143 173.004 174.090 0.096 0.000 1.061 175 c CA -0.374 55.991 56.329 0.061 0.000 1.309 175 c CB -0.344 42.245 42.510 0.132 0.000 1.766 175 c HN 0.856 nan 8.230 nan 0.000 0.504 176 H N 0.000 119.105 119.070 0.058 0.000 2.539 176 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 176 H CA 0.000 56.067 56.048 0.031 0.000 1.023 176 H CB 0.000 29.791 29.762 0.048 0.000 1.292 176 H HN 0.000 nan 8.280 nan 0.000 0.496