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 3bp9_1_G DATA FIRST_RESID 1 DATA SEQUENCE PLRLGGNGXL QYWPFSSSDL YNWKNNNPSF SEDPGKLTAL IESVLTTHQP DATA SEQUENCE TWDDCQQLLG TLLTGEEKQR VLLEARKAVR GNDGRPTQLP NEVDAAFPLE DATA SEQUENCE RPDWDYTTTE GRNHLVLYRQ LLLAGLQNAG R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.776 177.300 -0.873 0.000 1.155 1 P CA 0.000 62.306 63.100 -1.324 0.000 0.800 1 P CB 0.000 30.477 31.700 -2.039 0.000 0.726 2 L N 1.198 122.190 121.223 -0.385 0.000 2.354 2 L HA 0.891 5.231 4.340 0.000 0.000 0.269 2 L C 0.003 176.959 176.870 0.144 0.000 1.005 2 L CA -0.642 54.144 54.840 -0.091 0.000 0.819 2 L CB 2.132 44.105 42.059 -0.144 0.000 1.311 2 L HN 0.536 nan 8.230 nan 0.000 0.423 3 R N 1.304 121.933 120.500 0.216 0.000 2.644 3 R HA 0.686 5.026 4.340 0.000 0.000 0.257 3 R C -1.314 175.056 176.300 0.116 0.000 1.082 3 R CA -0.975 55.230 56.100 0.175 0.000 0.927 3 R CB 0.891 31.317 30.300 0.210 0.000 1.258 3 R HN 0.404 nan 8.270 nan 0.000 0.459 4 L N 0.897 122.168 121.223 0.081 0.000 2.499 4 L HA 0.648 4.989 4.340 0.000 0.000 0.273 4 L C 0.876 177.763 176.870 0.028 0.000 1.195 4 L CA 0.680 55.555 54.840 0.059 0.000 0.882 4 L CB 0.052 42.139 42.059 0.048 0.000 1.133 4 L HN 0.932 nan 8.230 nan 0.000 0.483 5 G N 1.123 109.934 108.800 0.019 0.000 4.138 5 G HA2 0.608 4.568 3.960 0.000 0.000 0.335 5 G HA3 0.608 4.568 3.960 0.000 0.000 0.335 5 G C 0.911 175.800 174.900 -0.019 0.000 1.517 5 G CA 0.499 45.589 45.100 -0.017 0.000 0.960 5 G HN 2.384 nan 8.290 nan 0.000 0.493 6 G N -0.001 108.788 108.800 -0.019 0.000 2.347 6 G HA2 0.017 3.977 3.960 0.000 0.000 0.247 6 G HA3 0.017 3.977 3.960 0.000 0.000 0.247 6 G C 0.523 175.419 174.900 -0.007 0.000 1.037 6 G CA 0.630 45.719 45.100 -0.018 0.000 0.622 6 G HN 1.850 nan 8.290 nan 0.000 0.521 7 N N 0.291 118.991 118.700 0.001 0.000 2.710 7 N HA 0.750 5.491 4.740 0.000 0.000 0.244 7 N C 1.014 176.535 175.510 0.017 0.000 1.321 7 N CA 0.899 53.953 53.050 0.008 0.000 0.758 7 N CB 0.417 38.909 38.487 0.007 0.000 1.284 7 N HN 1.734 nan 8.380 nan 0.000 0.530 11 Q N -1.562 118.366 119.800 0.213 0.000 2.552 11 Q HA 0.746 5.086 4.340 0.000 0.000 0.289 11 Q C -1.095 175.040 176.000 0.226 0.000 1.097 11 Q CA -0.835 55.114 55.803 0.243 0.000 0.812 11 Q CB 2.653 31.502 28.738 0.184 0.000 1.460 11 Q HN 0.840 nan 8.270 nan 0.000 0.452 12 Y N 0.410 120.785 120.300 0.126 0.000 2.409 12 Y HA 0.629 5.179 4.550 -0.000 0.000 0.343 12 Y C -1.915 174.122 175.900 0.229 0.000 0.973 12 Y CA -0.911 57.210 58.100 0.034 0.000 1.064 12 Y CB 1.597 40.016 38.460 -0.070 0.000 1.207 12 Y HN 0.873 nan 8.280 nan 0.000 0.452 13 W N 6.698 127.429 121.300 -0.948 0.000 3.256 13 W HA 0.791 5.451 4.660 0.000 0.000 0.324 13 W C -3.415 172.517 176.519 -0.978 0.000 1.196 13 W CA -2.657 54.259 57.345 -0.715 0.000 1.206 13 W CB 0.956 30.233 29.460 -0.305 0.000 1.385 13 W HN 0.405 nan 8.180 nan 0.000 0.522 14 P HA 0.105 nan 4.420 nan 0.000 0.269 14 P C -0.469 176.583 177.300 -0.414 0.000 1.209 14 P CA 0.299 63.145 63.100 -0.424 0.000 0.776 14 P CB 0.432 32.111 31.700 -0.035 0.000 0.876 15 F N 0.451 120.205 119.950 -0.326 0.000 2.602 15 F HA -0.020 4.507 4.527 0.000 0.000 0.367 15 F C 1.653 177.379 175.800 -0.124 0.000 1.126 15 F CA 0.171 58.029 58.000 -0.237 0.000 1.321 15 F CB 0.260 39.139 39.000 -0.202 0.000 1.094 15 F HN 0.255 nan 8.300 nan 0.000 0.594 16 S N 1.449 117.243 115.700 0.157 0.000 2.565 16 S HA 0.075 4.545 4.470 0.000 0.000 0.276 16 S C 1.138 175.691 174.600 -0.077 0.000 1.326 16 S CA -0.340 57.895 58.200 0.060 0.000 1.045 16 S CB 1.441 64.681 63.200 0.068 0.000 0.918 16 S HN 0.781 nan 8.310 nan 0.000 0.505 17 S N 3.201 118.861 115.700 -0.066 0.000 2.419 17 S HA -0.111 4.359 4.470 0.000 0.000 0.233 17 S C 1.791 176.290 174.600 -0.168 0.000 1.016 17 S CA 1.189 59.297 58.200 -0.154 0.000 0.974 17 S CB -1.030 62.187 63.200 0.028 0.000 0.786 17 S HN 0.713 nan 8.310 nan 0.000 0.492 18 S N 2.159 117.806 115.700 -0.087 0.000 2.370 18 S HA -0.122 4.348 4.470 0.000 0.000 0.226 18 S C 1.597 176.014 174.600 -0.304 0.000 1.033 18 S CA 1.482 59.623 58.200 -0.098 0.000 1.011 18 S CB -0.639 62.517 63.200 -0.073 0.000 0.852 18 S HN 0.586 nan 8.310 nan 0.000 0.457 19 D N 1.437 121.553 120.400 -0.474 0.000 2.084 19 D HA -0.029 4.611 4.640 0.000 0.000 0.194 19 D C 1.992 177.487 176.300 -1.341 0.000 0.990 19 D CA 0.825 54.239 54.000 -0.978 0.000 0.826 19 D CB -0.445 39.772 40.800 -0.972 0.000 0.971 19 D HN 0.278 nan 8.370 nan 0.000 0.453 20 L N -0.363 120.272 121.223 -0.980 0.000 2.042 20 L HA -0.219 4.121 4.340 0.000 0.000 0.210 20 L C 2.425 179.024 176.870 -0.451 0.000 1.076 20 L CA 1.272 55.684 54.840 -0.713 0.000 0.749 20 L CB -0.494 41.130 42.059 -0.725 0.000 0.893 20 L HN 0.161 nan 8.230 nan 0.000 0.432 21 Y N -1.044 119.125 120.300 -0.218 0.000 2.420 21 Y HA -0.064 4.486 4.550 0.000 0.000 0.292 21 Y C 2.469 178.314 175.900 -0.093 0.000 1.119 21 Y CA 0.069 58.104 58.100 -0.109 0.000 1.229 21 Y CB -0.127 38.283 38.460 -0.084 0.000 1.026 21 Y HN 0.205 nan 8.280 nan 0.000 0.554 22 N N -0.237 118.433 118.700 -0.051 0.000 2.069 22 N HA -0.201 4.539 4.740 0.000 0.000 0.191 22 N C 1.415 176.973 175.510 0.079 0.000 1.031 22 N CA 1.446 54.471 53.050 -0.042 0.000 0.852 22 N CB -0.659 37.737 38.487 -0.152 0.000 1.018 22 N HN 0.354 nan 8.380 nan 0.000 0.423 23 W N 1.737 123.011 121.300 -0.043 0.000 2.325 23 W HA -0.115 4.545 4.660 0.000 0.000 0.299 23 W C 2.387 178.888 176.519 -0.029 0.000 1.215 23 W CA 0.772 58.080 57.345 -0.063 0.000 1.244 23 W CB -1.057 28.317 29.460 -0.143 0.000 1.140 23 W HN 0.206 nan 8.180 nan 0.000 0.523 24 K N 0.715 121.242 120.400 0.211 0.000 1.984 24 K HA -0.141 4.179 4.320 0.000 0.000 0.209 24 K C 1.717 178.389 176.600 0.120 0.000 1.046 24 K CA 1.798 58.176 56.287 0.151 0.000 0.934 24 K CB -0.618 31.985 32.500 0.172 0.000 0.717 24 K HN -0.174 nan 8.250 nan 0.000 0.438 25 N N 1.039 119.808 118.700 0.114 0.000 2.272 25 N HA -0.140 4.600 4.740 0.000 0.000 0.185 25 N C 0.839 176.389 175.510 0.068 0.000 1.014 25 N CA 1.060 54.156 53.050 0.077 0.000 0.870 25 N CB -0.281 38.242 38.487 0.061 0.000 0.975 25 N HN 0.365 nan 8.380 nan 0.000 0.433 26 N N 0.379 119.130 118.700 0.086 0.000 2.299 26 N HA 0.059 4.799 4.740 0.000 0.000 0.187 26 N C -0.436 175.113 175.510 0.065 0.000 1.099 26 N CA 0.108 53.203 53.050 0.074 0.000 0.867 26 N CB 0.475 39.016 38.487 0.090 0.000 0.974 26 N HN 0.211 nan 8.380 nan 0.000 0.477 27 N N 1.417 120.159 118.700 0.070 0.000 2.272 27 N HA 0.346 5.086 4.740 0.000 0.000 0.305 27 N C -2.490 173.047 175.510 0.044 0.000 1.103 27 N CA -1.050 52.030 53.050 0.051 0.000 0.791 27 N CB 2.247 40.764 38.487 0.051 0.000 1.356 27 N HN -0.030 nan 8.380 nan 0.000 0.486 28 P HA -0.034 nan 4.420 nan 0.000 0.270 28 P C 0.319 177.643 177.300 0.039 0.000 1.221 28 P CA -0.056 63.057 63.100 0.022 0.000 0.788 28 P CB 0.391 32.090 31.700 -0.002 0.000 0.904 29 S N 0.338 116.064 115.700 0.045 0.000 2.634 29 S HA 0.047 4.517 4.470 0.000 0.000 0.254 29 S C 1.015 175.680 174.600 0.108 0.000 1.299 29 S CA -0.244 58.005 58.200 0.083 0.000 0.974 29 S CB -0.251 62.993 63.200 0.073 0.000 1.001 29 S HN 0.398 nan 8.310 nan 0.000 0.584 30 F N 0.728 120.674 119.950 -0.007 0.000 2.293 30 F HA 0.089 4.616 4.527 0.000 0.000 0.297 30 F C 2.430 178.223 175.800 -0.012 0.000 1.089 30 F CA 1.310 59.302 58.000 -0.014 0.000 1.377 30 F CB -0.660 38.330 39.000 -0.016 0.000 1.051 30 F HN 0.608 nan 8.300 nan 0.000 0.511 31 S N 0.169 115.920 115.700 0.085 0.000 2.374 31 S HA -0.182 4.288 4.470 0.000 0.000 0.207 31 S C 1.685 176.244 174.600 -0.067 0.000 1.042 31 S CA 1.028 59.230 58.200 0.004 0.000 1.034 31 S CB -0.532 62.697 63.200 0.049 0.000 1.018 31 S HN 0.310 nan 8.310 nan 0.000 0.419 32 E N 0.826 121.008 120.200 -0.030 0.000 2.549 32 E HA -0.257 4.093 4.350 0.000 0.000 0.249 32 E C 0.383 176.937 176.600 -0.076 0.000 1.084 32 E CA 1.970 58.346 56.400 -0.040 0.000 1.243 32 E CB -0.268 29.421 29.700 -0.018 0.000 1.105 32 E HN 0.452 nan 8.360 nan 0.000 0.477 33 D N -2.259 118.071 120.400 -0.116 0.000 2.634 33 D HA 0.139 4.779 4.640 0.000 0.000 0.236 33 D C -2.357 173.799 176.300 -0.241 0.000 1.323 33 D CA -1.337 52.576 54.000 -0.146 0.000 0.884 33 D CB 0.772 41.521 40.800 -0.086 0.000 1.496 33 D HN -0.216 nan 8.370 nan 0.000 0.525 34 P HA -0.015 nan 4.420 nan 0.000 0.220 34 P C 1.458 178.531 177.300 -0.378 0.000 1.144 34 P CA 1.105 63.741 63.100 -0.774 0.000 0.800 34 P CB 0.315 31.472 31.700 -0.905 0.000 0.772 35 G N 0.227 108.898 108.800 -0.215 0.000 2.418 35 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 35 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 35 G C 1.570 176.428 174.900 -0.070 0.000 1.158 35 G CA 0.702 45.734 45.100 -0.114 0.000 0.771 35 G HN 0.192 nan 8.290 nan 0.000 0.545 36 K N 0.365 120.725 120.400 -0.067 0.000 1.973 36 K HA 0.083 4.403 4.320 0.000 0.000 0.212 36 K C 2.518 179.106 176.600 -0.020 0.000 1.047 36 K CA 0.660 56.925 56.287 -0.037 0.000 0.937 36 K CB -0.992 31.492 32.500 -0.027 0.000 0.721 36 K HN 0.305 nan 8.250 nan 0.000 0.440 37 L N 1.509 122.746 121.223 0.024 0.000 2.265 37 L HA -0.139 4.201 4.340 0.000 0.000 0.215 37 L C 2.224 179.128 176.870 0.056 0.000 1.117 37 L CA 1.080 55.952 54.840 0.052 0.000 0.782 37 L CB -0.738 41.421 42.059 0.167 0.000 0.914 37 L HN 0.272 nan 8.230 nan 0.000 0.441 38 T N -0.430 114.183 114.554 0.098 0.000 2.857 38 T HA -0.057 4.293 4.350 0.000 0.000 0.266 38 T C 2.064 176.761 174.700 -0.005 0.000 1.048 38 T CA 1.056 63.208 62.100 0.088 0.000 1.139 38 T CB -0.091 68.838 68.868 0.102 0.000 0.874 38 T HN 0.424 nan 8.240 nan 0.000 0.455 39 A N 1.267 124.070 122.820 -0.028 0.000 1.898 39 A HA 0.111 4.431 4.320 0.000 0.000 0.216 39 A C 2.270 179.798 177.584 -0.094 0.000 1.181 39 A CA 1.034 53.041 52.037 -0.050 0.000 0.620 39 A CB -0.854 18.120 19.000 -0.044 0.000 0.819 39 A HN 0.448 nan 8.150 nan 0.000 0.442 40 L N -0.365 120.777 121.223 -0.134 0.000 1.976 40 L HA -0.154 4.186 4.340 0.000 0.000 0.209 40 L C 2.401 179.083 176.870 -0.312 0.000 1.071 40 L CA 1.799 56.481 54.840 -0.263 0.000 0.746 40 L CB -0.304 41.553 42.059 -0.335 0.000 0.890 40 L HN 0.420 nan 8.230 nan 0.000 0.432 41 I N -0.016 120.408 120.570 -0.244 0.000 2.208 41 I HA -0.355 3.815 4.170 0.000 0.000 0.245 41 I C 2.517 178.540 176.117 -0.157 0.000 1.097 41 I CA 1.743 62.905 61.300 -0.231 0.000 1.363 41 I CB -0.433 37.480 38.000 -0.144 0.000 1.051 41 I HN 0.429 nan 8.210 nan 0.000 0.413 42 E N 0.480 120.619 120.200 -0.101 0.000 2.033 42 E HA -0.302 4.048 4.350 0.000 0.000 0.199 42 E C 2.315 178.881 176.600 -0.057 0.000 1.011 42 E CA 2.015 58.380 56.400 -0.058 0.000 0.815 42 E CB -0.109 29.568 29.700 -0.038 0.000 0.755 42 E HN 0.337 nan 8.360 nan 0.000 0.451 43 S N -0.736 114.914 115.700 -0.083 0.000 2.359 43 S HA -0.178 4.292 4.470 0.000 0.000 0.223 43 S C 1.995 176.580 174.600 -0.025 0.000 1.039 43 S CA 1.514 59.682 58.200 -0.054 0.000 1.042 43 S CB -0.317 62.836 63.200 -0.080 0.000 0.915 43 S HN 0.262 nan 8.310 nan 0.000 0.439 44 V N 2.241 122.076 119.914 -0.131 0.000 2.490 44 V HA -0.133 3.987 4.120 0.000 0.000 0.250 44 V C 2.246 178.386 176.094 0.077 0.000 1.061 44 V CA 1.474 63.733 62.300 -0.069 0.000 1.064 44 V CB -0.710 30.816 31.823 -0.496 0.000 0.670 44 V HN 0.468 nan 8.190 nan 0.000 0.461 45 L N -0.349 120.883 121.223 0.015 0.000 2.129 45 L HA -0.213 4.127 4.340 0.000 0.000 0.212 45 L C 2.470 179.392 176.870 0.086 0.000 1.087 45 L CA 1.957 56.834 54.840 0.062 0.000 0.757 45 L CB -0.795 41.285 42.059 0.035 0.000 0.896 45 L HN 0.386 nan 8.230 nan 0.000 0.434 46 T N -1.825 112.775 114.554 0.078 0.000 2.925 46 T HA -0.098 4.252 4.350 0.000 0.000 0.245 46 T C 1.936 176.700 174.700 0.106 0.000 1.025 46 T CA 1.491 63.639 62.100 0.079 0.000 1.149 46 T CB -0.132 68.768 68.868 0.055 0.000 0.866 46 T HN 0.508 nan 8.240 nan 0.000 0.437 47 T N 0.466 115.108 114.554 0.146 0.000 2.777 47 T HA -0.155 4.195 4.350 0.000 0.000 0.266 47 T C 1.613 176.368 174.700 0.093 0.000 1.040 47 T CA 1.414 63.593 62.100 0.133 0.000 1.141 47 T CB -0.576 68.397 68.868 0.174 0.000 0.868 47 T HN 0.425 nan 8.240 nan 0.000 0.444 48 H N 0.929 120.072 119.070 0.123 0.000 2.553 48 H HA 0.380 4.936 4.556 0.000 0.000 0.265 48 H C 0.835 176.128 175.328 -0.059 0.000 0.964 48 H CA 0.071 56.162 56.048 0.071 0.000 1.156 48 H CB -0.173 29.704 29.762 0.191 0.000 1.411 48 H HN 0.376 nan 8.280 nan 0.000 0.558 49 Q N 0.464 120.327 119.800 0.105 0.000 2.439 49 Q HA -0.134 4.206 4.340 0.000 0.000 0.325 49 Q C -2.358 173.629 176.000 -0.021 0.000 1.372 49 Q CA 0.004 55.833 55.803 0.042 0.000 0.909 49 Q CB -0.851 27.902 28.738 0.026 0.000 1.167 49 Q HN 0.439 nan 8.270 nan 0.000 0.418 50 P HA 0.018 nan 4.420 nan 0.000 0.275 50 P C 0.441 177.743 177.300 0.002 0.000 1.228 50 P CA 0.210 63.260 63.100 -0.085 0.000 0.786 50 P CB 0.730 32.459 31.700 0.049 0.000 0.927 51 T N -0.945 113.600 114.554 -0.015 0.000 2.689 51 T HA -0.017 4.333 4.350 0.000 0.000 0.308 51 T C 0.957 175.719 174.700 0.103 0.000 1.021 51 T CA -0.269 61.876 62.100 0.075 0.000 0.973 51 T CB -0.103 68.791 68.868 0.042 0.000 1.113 51 T HN 0.481 nan 8.240 nan 0.000 0.522 52 W N 0.531 121.779 121.300 -0.088 0.000 2.354 52 W HA -0.073 4.587 4.660 -0.000 0.000 0.315 52 W C 2.069 178.478 176.519 -0.183 0.000 1.206 52 W CA 1.781 58.950 57.345 -0.293 0.000 1.290 52 W CB -0.422 28.709 29.460 -0.548 0.000 1.152 52 W HN 0.733 nan 8.180 nan 0.000 0.489 53 D N 0.168 120.668 120.400 0.167 0.000 2.149 53 D HA -0.203 4.437 4.640 0.000 0.000 0.198 53 D C 1.522 177.806 176.300 -0.026 0.000 0.990 53 D CA 1.816 55.857 54.000 0.068 0.000 0.839 53 D CB -0.433 40.432 40.800 0.109 0.000 0.948 53 D HN 0.246 nan 8.370 nan 0.000 0.460 54 D N 0.396 120.798 120.400 0.004 0.000 2.097 54 D HA -0.118 4.522 4.640 0.000 0.000 0.195 54 D C 2.297 178.675 176.300 0.131 0.000 0.989 54 D CA 0.616 54.640 54.000 0.041 0.000 0.827 54 D CB -0.649 40.047 40.800 -0.173 0.000 0.966 54 D HN 0.247 nan 8.370 nan 0.000 0.456 55 C N 1.100 120.404 119.300 0.006 0.000 2.422 55 C HA -0.084 4.376 4.460 0.000 0.000 0.279 55 C C 2.581 177.488 174.990 -0.137 0.000 1.305 55 C CA 0.258 59.270 59.018 -0.010 0.000 1.757 55 C CB -0.670 27.108 27.740 0.063 0.000 1.962 55 C HN 0.322 nan 8.230 nan 0.000 0.499 56 Q N 0.957 120.567 119.800 -0.316 0.000 2.084 56 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 56 Q C 2.145 178.065 176.000 -0.133 0.000 0.978 56 Q CA 1.545 57.157 55.803 -0.317 0.000 0.844 56 Q CB -0.612 27.870 28.738 -0.427 0.000 0.898 56 Q HN 0.741 nan 8.270 nan 0.000 0.426 57 Q N -0.049 119.721 119.800 -0.050 0.000 2.079 57 Q HA -0.039 4.301 4.340 0.000 0.000 0.200 57 Q C 2.322 178.296 176.000 -0.043 0.000 0.974 57 Q CA 0.669 56.468 55.803 -0.006 0.000 0.840 57 Q CB -0.094 28.695 28.738 0.084 0.000 0.898 57 Q HN 0.300 nan 8.270 nan 0.000 0.430 58 L N 0.421 121.628 121.223 -0.025 0.000 1.989 58 L HA -0.243 4.097 4.340 0.000 0.000 0.211 58 L C 2.309 179.124 176.870 -0.093 0.000 1.071 58 L CA 1.231 56.013 54.840 -0.097 0.000 0.749 58 L CB -0.307 41.706 42.059 -0.078 0.000 0.890 58 L HN 0.264 nan 8.230 nan 0.000 0.431 59 L N -1.010 120.159 121.223 -0.089 0.000 2.027 59 L HA -0.125 4.215 4.340 0.000 0.000 0.206 59 L C 2.649 179.468 176.870 -0.085 0.000 1.074 59 L CA 1.376 56.154 54.840 -0.104 0.000 0.745 59 L CB -1.226 40.770 42.059 -0.105 0.000 0.898 59 L HN 0.304 nan 8.230 nan 0.000 0.433 60 G N -0.820 107.938 108.800 -0.071 0.000 2.475 60 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 60 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 60 G C 1.560 176.445 174.900 -0.025 0.000 1.125 60 G CA 1.584 46.658 45.100 -0.043 0.000 0.755 60 G HN 0.360 nan 8.290 nan 0.000 0.565 61 T N 0.299 114.829 114.554 -0.040 0.000 3.039 61 T HA 0.192 4.542 4.350 0.000 0.000 0.250 61 T C 2.292 176.997 174.700 0.007 0.000 1.052 61 T CA 0.247 62.335 62.100 -0.020 0.000 1.125 61 T CB 0.079 68.875 68.868 -0.119 0.000 0.908 61 T HN 0.145 nan 8.240 nan 0.000 0.473 62 L N 0.038 121.249 121.223 -0.020 0.000 2.354 62 L HA 0.354 4.694 4.340 0.000 0.000 0.212 62 L C 0.342 177.213 176.870 0.003 0.000 1.091 62 L CA 0.489 55.331 54.840 0.004 0.000 0.828 62 L CB 0.015 42.063 42.059 -0.019 0.000 0.973 62 L HN 0.113 nan 8.230 nan 0.000 0.461 63 L N -0.647 120.551 121.223 -0.041 0.000 2.334 63 L HA 0.395 4.735 4.340 0.000 0.000 0.273 63 L C 0.443 177.298 176.870 -0.025 0.000 1.013 63 L CA -0.770 54.033 54.840 -0.062 0.000 0.816 63 L CB 1.808 43.763 42.059 -0.174 0.000 1.278 63 L HN 0.038 nan 8.230 nan 0.000 0.431 64 T N -1.699 112.853 114.554 -0.004 0.000 2.813 64 T HA 0.121 4.472 4.350 0.000 0.000 0.297 64 T C 1.339 176.032 174.700 -0.012 0.000 1.036 64 T CA -0.057 62.046 62.100 0.005 0.000 1.044 64 T CB 1.243 70.125 68.868 0.023 0.000 0.993 64 T HN 0.744 nan 8.240 nan 0.000 0.535 65 G N 0.440 109.239 108.800 -0.002 0.000 2.450 65 G HA2 -0.150 3.810 3.960 0.000 0.000 0.220 65 G HA3 -0.150 3.810 3.960 0.000 0.000 0.220 65 G C 1.189 176.086 174.900 -0.005 0.000 1.130 65 G CA 0.782 45.879 45.100 -0.004 0.000 0.760 65 G HN 0.818 nan 8.290 nan 0.000 0.557 66 E N 0.797 120.999 120.200 0.003 0.000 2.006 66 E HA 0.001 4.352 4.350 0.000 0.000 0.192 66 E C 2.350 178.948 176.600 -0.004 0.000 0.993 66 E CA 1.182 57.587 56.400 0.008 0.000 0.808 66 E CB -0.349 29.363 29.700 0.021 0.000 0.764 66 E HN 0.521 nan 8.360 nan 0.000 0.449 67 E N 0.922 121.119 120.200 -0.005 0.000 2.086 67 E HA -0.317 4.033 4.350 0.000 0.000 0.205 67 E C 2.048 178.564 176.600 -0.140 0.000 1.027 67 E CA 1.730 58.096 56.400 -0.056 0.000 0.830 67 E CB -0.165 29.494 29.700 -0.068 0.000 0.751 67 E HN 0.089 nan 8.360 nan 0.000 0.456 68 K N 0.413 120.742 120.400 -0.117 0.000 2.074 68 K HA -0.298 4.022 4.320 0.000 0.000 0.209 68 K C 2.302 178.867 176.600 -0.059 0.000 1.048 68 K CA 1.678 57.902 56.287 -0.105 0.000 0.926 68 K CB 0.025 32.485 32.500 -0.066 0.000 0.713 68 K HN -0.057 nan 8.250 nan 0.000 0.444 69 Q N 0.813 120.594 119.800 -0.031 0.000 2.020 69 Q HA -0.068 4.272 4.340 0.000 0.000 0.198 69 Q C 1.908 177.900 176.000 -0.013 0.000 0.974 69 Q CA 1.607 57.407 55.803 -0.005 0.000 0.829 69 Q CB -0.103 28.639 28.738 0.007 0.000 0.894 69 Q HN 0.217 nan 8.270 nan 0.000 0.433 70 R N -0.943 119.546 120.500 -0.017 0.000 2.136 70 R HA -0.178 4.162 4.340 0.000 0.000 0.242 70 R C 2.259 178.532 176.300 -0.045 0.000 1.131 70 R CA 1.978 58.069 56.100 -0.015 0.000 0.937 70 R CB -0.926 29.383 30.300 0.015 0.000 0.863 70 R HN 0.162 nan 8.270 nan 0.000 0.435 71 V N 1.000 120.861 119.914 -0.088 0.000 2.332 71 V HA -0.250 3.870 4.120 0.000 0.000 0.248 71 V C 2.264 178.287 176.094 -0.119 0.000 1.055 71 V CA 1.806 64.030 62.300 -0.126 0.000 1.038 71 V CB -0.468 31.225 31.823 -0.217 0.000 0.651 71 V HN 0.310 nan 8.190 nan 0.000 0.450 72 L N -1.076 120.116 121.223 -0.051 0.000 2.017 72 L HA -0.207 4.133 4.340 0.000 0.000 0.208 72 L C 2.468 179.280 176.870 -0.098 0.000 1.073 72 L CA 1.468 56.312 54.840 0.007 0.000 0.745 72 L CB -0.592 41.553 42.059 0.144 0.000 0.894 72 L HN 0.293 nan 8.230 nan 0.000 0.432 73 L N -0.339 120.851 121.223 -0.055 0.000 1.990 73 L HA -0.268 4.072 4.340 0.000 0.000 0.213 73 L C 2.823 179.624 176.870 -0.115 0.000 1.072 73 L CA 1.546 56.352 54.840 -0.057 0.000 0.755 73 L CB -0.489 41.554 42.059 -0.027 0.000 0.889 73 L HN 0.252 nan 8.230 nan 0.000 0.432 74 E N -0.460 119.663 120.200 -0.128 0.000 2.110 74 E HA -0.188 4.162 4.350 0.000 0.000 0.193 74 E C 2.265 178.731 176.600 -0.223 0.000 0.988 74 E CA 1.321 57.640 56.400 -0.135 0.000 0.804 74 E CB -0.352 29.292 29.700 -0.094 0.000 0.745 74 E HN 0.530 nan 8.360 nan 0.000 0.458 75 A N 1.412 123.996 122.820 -0.393 0.000 1.969 75 A HA -0.166 4.154 4.320 0.000 0.000 0.218 75 A C 2.171 179.369 177.584 -0.643 0.000 1.169 75 A CA 1.182 52.818 52.037 -0.668 0.000 0.635 75 A CB -0.327 17.890 19.000 -1.305 0.000 0.810 75 A HN 0.106 nan 8.150 nan 0.000 0.445 76 R N -0.362 119.840 120.500 -0.498 0.000 2.066 76 R HA -0.053 4.287 4.340 0.000 0.000 0.232 76 R C 2.216 178.454 176.300 -0.104 0.000 1.131 76 R CA 1.421 57.404 56.100 -0.195 0.000 0.955 76 R CB -0.317 29.944 30.300 -0.065 0.000 0.851 76 R HN 0.434 nan 8.270 nan 0.000 0.432 77 K N 0.545 120.881 120.400 -0.106 0.000 2.074 77 K HA -0.156 4.164 4.320 0.000 0.000 0.209 77 K C 1.974 178.537 176.600 -0.062 0.000 1.048 77 K CA 1.674 57.922 56.287 -0.065 0.000 0.926 77 K CB -0.153 32.311 32.500 -0.060 0.000 0.713 77 K HN 0.174 nan 8.250 nan 0.000 0.444 78 A N 0.937 123.701 122.820 -0.094 0.000 2.206 78 A HA 0.035 4.355 4.320 0.000 0.000 0.211 78 A C 0.805 178.363 177.584 -0.044 0.000 1.158 78 A CA 0.155 52.150 52.037 -0.071 0.000 0.761 78 A CB -0.044 18.901 19.000 -0.092 0.000 0.801 78 A HN 0.033 nan 8.150 nan 0.000 0.473 79 V N 0.114 120.007 119.914 -0.034 0.000 2.901 79 V HA 0.184 4.304 4.120 0.000 0.000 0.307 79 V C 0.616 176.721 176.094 0.018 0.000 1.084 79 V CA 0.468 62.778 62.300 0.016 0.000 1.184 79 V CB 0.630 32.487 31.823 0.058 0.000 0.941 79 V HN 0.594 nan 8.190 nan 0.000 0.493 80 R N 1.335 121.852 120.500 0.028 0.000 2.686 80 R HA 0.629 4.969 4.340 0.000 0.000 0.283 80 R C 0.021 176.336 176.300 0.026 0.000 0.978 80 R CA 0.072 56.184 56.100 0.019 0.000 0.897 80 R CB 1.915 32.222 30.300 0.011 0.000 1.192 80 R HN 0.918 nan 8.270 nan 0.000 0.457 81 G N 0.946 109.758 108.800 0.021 0.000 2.528 81 G HA2 0.073 4.033 3.960 0.000 0.000 0.289 81 G HA3 0.073 4.033 3.960 0.000 0.000 0.289 81 G C 0.275 175.184 174.900 0.014 0.000 1.192 81 G CA -0.537 44.576 45.100 0.021 0.000 0.921 81 G HN 0.819 nan 8.290 nan 0.000 0.512 82 N N 0.720 119.428 118.700 0.013 0.000 2.144 82 N HA -0.228 4.512 4.740 0.000 0.000 0.195 82 N C 1.194 176.707 175.510 0.005 0.000 1.006 82 N CA 2.098 55.153 53.050 0.008 0.000 0.880 82 N CB -0.296 38.196 38.487 0.008 0.000 1.018 82 N HN 0.601 nan 8.380 nan 0.000 0.443 83 D N -1.963 118.441 120.400 0.007 0.000 2.340 83 D HA 0.167 4.807 4.640 0.000 0.000 0.220 83 D C 1.169 177.472 176.300 0.004 0.000 1.039 83 D CA 0.341 54.344 54.000 0.005 0.000 0.866 83 D CB -0.661 40.143 40.800 0.006 0.000 0.913 83 D HN 0.449 nan 8.370 nan 0.000 0.523 84 G N 0.342 109.144 108.800 0.004 0.000 2.160 84 G HA2 -0.329 3.631 3.960 0.000 0.000 0.251 84 G HA3 -0.329 3.631 3.960 0.000 0.000 0.251 84 G C 0.126 175.027 174.900 0.002 0.000 1.008 84 G CA 0.138 45.239 45.100 0.002 0.000 0.724 84 G HN 0.503 nan 8.290 nan 0.000 0.514 85 R N -0.343 120.160 120.500 0.005 0.000 2.892 85 R HA 0.566 4.906 4.340 0.000 0.000 0.265 85 R C -2.593 173.710 176.300 0.006 0.000 1.025 85 R CA -2.342 53.760 56.100 0.004 0.000 0.982 85 R CB 1.216 31.519 30.300 0.004 0.000 1.185 85 R HN -0.027 nan 8.270 nan 0.000 0.484 86 P HA -0.120 nan 4.420 nan 0.000 0.264 86 P C -0.672 176.635 177.300 0.011 0.000 1.173 86 P CA 0.665 63.767 63.100 0.004 0.000 0.761 86 P CB 0.481 32.182 31.700 0.002 0.000 0.794 87 T N 2.206 116.769 114.554 0.015 0.000 3.050 87 T HA 0.259 4.609 4.350 0.000 0.000 0.310 87 T C -0.027 174.688 174.700 0.026 0.000 0.978 87 T CA -0.458 61.655 62.100 0.023 0.000 1.013 87 T CB 0.383 69.269 68.868 0.031 0.000 1.000 87 T HN 0.132 nan 8.240 nan 0.000 0.447 88 Q N 3.614 123.428 119.800 0.023 0.000 2.228 88 Q HA 0.400 4.740 4.340 0.000 0.000 0.211 88 Q C 0.122 176.141 176.000 0.032 0.000 0.890 88 Q CA 0.017 55.835 55.803 0.026 0.000 0.953 88 Q CB 0.101 28.851 28.738 0.019 0.000 1.053 88 Q HN 0.621 nan 8.270 nan 0.000 0.471 89 L N 1.961 123.205 121.223 0.035 0.000 2.407 89 L HA 0.095 4.435 4.340 0.000 0.000 0.282 89 L C -1.432 175.466 176.870 0.048 0.000 1.110 89 L CA -1.482 53.381 54.840 0.037 0.000 0.863 89 L CB 0.796 42.876 42.059 0.035 0.000 1.207 89 L HN 0.085 nan 8.230 nan 0.000 0.454 90 P HA -0.270 nan 4.420 nan 0.000 0.222 90 P C 0.897 178.234 177.300 0.062 0.000 1.155 90 P CA 1.959 65.090 63.100 0.052 0.000 0.890 90 P CB 0.028 31.752 31.700 0.039 0.000 0.790 91 N N -1.569 117.165 118.700 0.056 0.000 2.415 91 N HA -0.069 4.671 4.740 0.000 0.000 0.176 91 N C 1.541 177.103 175.510 0.086 0.000 1.042 91 N CA 0.432 53.520 53.050 0.063 0.000 0.902 91 N CB -0.427 38.090 38.487 0.049 0.000 0.986 91 N HN 0.125 nan 8.380 nan 0.000 0.447 92 E N 0.568 120.817 120.200 0.082 0.000 2.046 92 E HA -0.090 4.260 4.350 0.000 0.000 0.190 92 E C 1.958 178.634 176.600 0.128 0.000 0.982 92 E CA 1.244 57.702 56.400 0.095 0.000 0.800 92 E CB -0.011 29.732 29.700 0.071 0.000 0.756 92 E HN 0.206 nan 8.360 nan 0.000 0.449 93 V N 2.319 122.304 119.914 0.118 0.000 2.392 93 V HA -0.251 3.869 4.120 0.000 0.000 0.249 93 V C 1.696 177.922 176.094 0.220 0.000 1.059 93 V CA 1.955 64.345 62.300 0.149 0.000 1.051 93 V CB -0.420 31.473 31.823 0.117 0.000 0.658 93 V HN 0.190 nan 8.190 nan 0.000 0.455 94 D N -0.159 120.351 120.400 0.183 0.000 2.271 94 D HA 0.078 4.718 4.640 0.000 0.000 0.206 94 D C 2.220 178.647 176.300 0.212 0.000 0.967 94 D CA 1.212 55.326 54.000 0.189 0.000 0.867 94 D CB 0.057 40.923 40.800 0.111 0.000 0.960 94 D HN 0.434 nan 8.370 nan 0.000 0.509 95 A N 1.168 124.119 122.820 0.218 0.000 1.972 95 A HA -0.038 4.282 4.320 0.000 0.000 0.219 95 A C 2.247 180.115 177.584 0.474 0.000 1.169 95 A CA 1.945 54.159 52.037 0.296 0.000 0.635 95 A CB -0.305 18.852 19.000 0.262 0.000 0.810 95 A HN 0.233 nan 8.150 nan 0.000 0.446 96 A N -2.538 120.531 122.820 0.416 0.000 1.903 96 A HA 0.377 4.697 4.320 0.000 0.000 0.213 96 A C 0.805 178.798 177.584 0.680 0.000 1.185 96 A CA 0.938 53.255 52.037 0.467 0.000 0.628 96 A CB -0.078 19.111 19.000 0.315 0.000 0.830 96 A HN 0.619 nan 8.150 nan 0.000 0.446 97 F N 0.394 120.607 119.950 0.439 0.000 2.708 97 F HA 0.387 4.914 4.527 0.000 0.000 0.344 97 F C -2.838 173.215 175.800 0.420 0.000 1.447 97 F CA -2.805 55.502 58.000 0.512 0.000 1.140 97 F CB 1.244 40.414 39.000 0.282 0.000 1.657 97 F HN -0.065 nan 8.300 nan 0.000 0.598 98 P HA 0.008 nan 4.420 nan 0.000 0.262 98 P C 0.954 178.376 177.300 0.202 0.000 1.182 98 P CA 0.517 63.657 63.100 0.067 0.000 0.761 98 P CB 0.805 32.287 31.700 -0.363 0.000 0.795 99 L N 1.364 122.708 121.223 0.201 0.000 2.395 99 L HA 0.013 4.353 4.340 0.000 0.000 0.218 99 L C 1.119 178.141 176.870 0.254 0.000 1.130 99 L CA 1.057 56.054 54.840 0.262 0.000 0.826 99 L CB -0.114 42.059 42.059 0.191 0.000 0.941 99 L HN 0.397 nan 8.230 nan 0.000 0.451 100 E N 0.083 120.275 120.200 -0.013 0.000 2.312 100 E HA 0.240 4.590 4.350 0.000 0.000 0.267 100 E C -0.734 175.308 176.600 -0.929 0.000 0.894 100 E CA -0.892 55.362 56.400 -0.242 0.000 0.773 100 E CB 1.956 31.545 29.700 -0.185 0.000 1.241 100 E HN -0.014 nan 8.360 nan 0.000 0.432 101 R N 2.876 122.631 120.500 -1.242 0.000 2.486 101 R HA 0.043 4.383 4.340 0.000 0.000 0.303 101 R C -1.994 173.591 176.300 -1.192 0.000 0.958 101 R CA -0.482 54.575 56.100 -1.738 0.000 1.077 101 R CB 0.037 29.830 30.300 -0.845 0.000 0.921 101 R HN 0.225 nan 8.270 nan 0.000 0.406 102 P HA 0.153 nan 4.420 nan 0.000 0.283 102 P C -1.041 175.796 177.300 -0.772 0.000 1.271 102 P CA -0.564 61.880 63.100 -1.093 0.000 0.841 102 P CB 1.070 31.734 31.700 -1.727 0.000 1.122 103 D N -0.617 119.510 120.400 -0.456 0.000 2.413 103 D HA 0.014 4.654 4.640 0.000 0.000 0.237 103 D C -0.323 175.943 176.300 -0.058 0.000 1.171 103 D CA -0.529 53.330 54.000 -0.234 0.000 0.839 103 D CB -0.637 40.067 40.800 -0.160 0.000 0.950 103 D HN 0.146 nan 8.370 nan 0.000 0.499 104 W N 1.899 123.076 121.300 -0.204 0.000 2.534 104 W HA 0.093 4.753 4.660 -0.000 0.000 0.340 104 W C 0.731 177.208 176.519 -0.071 0.000 1.352 104 W CA -0.537 56.728 57.345 -0.135 0.000 1.305 104 W CB -0.457 28.937 29.460 -0.110 0.000 1.299 104 W HN 0.054 nan 8.180 nan 0.000 0.572 105 D N 3.723 124.207 120.400 0.140 0.000 2.295 105 D HA -0.008 4.632 4.640 0.000 0.000 0.248 105 D C 0.815 177.143 176.300 0.046 0.000 1.154 105 D CA -0.413 53.592 54.000 0.009 0.000 0.857 105 D CB 0.666 41.434 40.800 -0.053 0.000 1.117 105 D HN 0.383 nan 8.370 nan 0.000 0.468 106 Y N 1.312 121.654 120.300 0.070 0.000 2.457 106 Y HA 0.020 4.570 4.550 -0.000 0.000 0.292 106 Y C 1.763 177.694 175.900 0.052 0.000 1.125 106 Y CA 0.873 59.015 58.100 0.070 0.000 1.254 106 Y CB -0.869 37.641 38.460 0.083 0.000 1.012 106 Y HN 0.278 nan 8.280 nan 0.000 0.555 107 T N -0.695 113.726 114.554 -0.222 0.000 3.434 107 T HA 0.284 4.634 4.350 0.000 0.000 0.249 107 T C 0.260 174.939 174.700 -0.036 0.000 1.050 107 T CA 0.299 62.340 62.100 -0.099 0.000 0.952 107 T CB -1.343 67.399 68.868 -0.209 0.000 1.046 107 T HN 0.560 nan 8.240 nan 0.000 0.590 108 T N -3.499 111.054 114.554 -0.001 0.000 3.012 108 T HA 0.354 4.704 4.350 0.000 0.000 0.330 108 T C 0.813 175.523 174.700 0.018 0.000 1.321 108 T CA -0.252 61.849 62.100 0.003 0.000 1.067 108 T CB 1.381 70.242 68.868 -0.011 0.000 1.235 108 T HN -0.108 nan 8.240 nan 0.000 0.479 109 T N 1.865 116.425 114.554 0.010 0.000 2.536 109 T HA -0.188 4.162 4.350 0.000 0.000 0.263 109 T C 1.903 176.597 174.700 -0.010 0.000 1.115 109 T CA 2.461 64.562 62.100 0.002 0.000 1.180 109 T CB -0.531 68.334 68.868 -0.005 0.000 0.864 109 T HN 0.906 nan 8.240 nan 0.000 0.419 110 E N 1.102 121.297 120.200 -0.008 0.000 2.209 110 E HA -0.101 4.249 4.350 0.000 0.000 0.196 110 E C 2.363 178.962 176.600 -0.002 0.000 0.993 110 E CA 1.421 57.813 56.400 -0.014 0.000 0.819 110 E CB -0.986 28.732 29.700 0.029 0.000 0.745 110 E HN 0.608 nan 8.360 nan 0.000 0.477 111 G N 1.714 110.518 108.800 0.006 0.000 2.421 111 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 111 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 111 G C 1.808 176.683 174.900 -0.041 0.000 1.171 111 G CA 0.844 45.935 45.100 -0.015 0.000 0.775 111 G HN 0.232 nan 8.290 nan 0.000 0.543 112 R N 0.488 120.998 120.500 0.015 0.000 2.120 112 R HA -0.058 4.282 4.340 0.000 0.000 0.234 112 R C 2.381 178.653 176.300 -0.046 0.000 1.123 112 R CA 1.565 57.681 56.100 0.026 0.000 0.975 112 R CB -0.304 30.026 30.300 0.049 0.000 0.866 112 R HN 0.434 nan 8.270 nan 0.000 0.446 113 N N -0.668 117.969 118.700 -0.105 0.000 2.300 113 N HA -0.080 4.660 4.740 0.000 0.000 0.179 113 N C 1.501 176.842 175.510 -0.282 0.000 1.016 113 N CA 0.660 53.614 53.050 -0.161 0.000 0.876 113 N CB -0.087 38.299 38.487 -0.168 0.000 0.979 113 N HN 0.221 nan 8.380 nan 0.000 0.432 114 H N 0.520 119.323 119.070 -0.446 0.000 2.321 114 H HA -0.040 4.516 4.556 0.000 0.000 0.300 114 H C 1.787 176.664 175.328 -0.751 0.000 1.087 114 H CA 0.929 56.471 56.048 -0.844 0.000 1.319 114 H CB -0.195 28.471 29.762 -1.828 0.000 1.379 114 H HN 0.103 nan 8.280 nan 0.000 0.501 115 L N 0.442 121.435 121.223 -0.384 0.000 1.956 115 L HA -0.193 4.147 4.340 0.000 0.000 0.216 115 L C 2.861 179.801 176.870 0.116 0.000 1.073 115 L CA 1.143 56.003 54.840 0.033 0.000 0.762 115 L CB -1.392 40.741 42.059 0.124 0.000 0.889 115 L HN 0.063 nan 8.230 nan 0.000 0.433 116 V N -0.303 119.633 119.914 0.036 0.000 2.233 116 V HA -0.348 3.772 4.120 0.000 0.000 0.252 116 V C 2.527 178.664 176.094 0.071 0.000 1.063 116 V CA 2.019 64.346 62.300 0.046 0.000 1.032 116 V CB -0.674 31.150 31.823 0.001 0.000 0.645 116 V HN 0.388 nan 8.190 nan 0.000 0.446 117 L N -0.963 120.280 121.223 0.034 0.000 2.046 117 L HA -0.192 4.148 4.340 0.000 0.000 0.208 117 L C 2.226 179.216 176.870 0.200 0.000 1.077 117 L CA 2.140 57.023 54.840 0.071 0.000 0.747 117 L CB -1.246 40.816 42.059 0.006 0.000 0.896 117 L HN 0.503 nan 8.230 nan 0.000 0.432 118 Y N 0.599 121.003 120.300 0.174 0.000 2.114 118 Y HA -0.309 4.242 4.550 0.000 0.000 0.282 118 Y C 2.708 178.785 175.900 0.296 0.000 1.165 118 Y CA 2.224 60.524 58.100 0.334 0.000 1.148 118 Y CB -0.138 38.590 38.460 0.446 0.000 0.972 118 Y HN 0.198 nan 8.280 nan 0.000 0.504 119 R N -0.401 120.245 120.500 0.242 0.000 2.066 119 R HA -0.172 4.168 4.340 0.000 0.000 0.232 119 R C 2.293 178.627 176.300 0.057 0.000 1.131 119 R CA 1.693 57.870 56.100 0.129 0.000 0.955 119 R CB -0.541 29.849 30.300 0.150 0.000 0.851 119 R HN 0.467 nan 8.270 nan 0.000 0.432 120 Q N 0.848 120.687 119.800 0.064 0.000 2.030 120 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 120 Q C 2.293 178.300 176.000 0.012 0.000 0.986 120 Q CA 1.534 57.357 55.803 0.032 0.000 0.843 120 Q CB -0.238 28.519 28.738 0.032 0.000 0.904 120 Q HN 0.289 nan 8.270 nan 0.000 0.420 121 L N 0.277 121.521 121.223 0.036 0.000 2.042 121 L HA -0.241 4.099 4.340 0.000 0.000 0.210 121 L C 2.404 179.210 176.870 -0.107 0.000 1.076 121 L CA 0.960 55.791 54.840 -0.015 0.000 0.749 121 L CB -0.426 41.697 42.059 0.106 0.000 0.893 121 L HN 0.309 nan 8.230 nan 0.000 0.432 122 L N -0.635 120.572 121.223 -0.026 0.000 2.042 122 L HA -0.254 4.086 4.340 0.000 0.000 0.210 122 L C 2.499 179.329 176.870 -0.066 0.000 1.076 122 L CA 1.175 55.986 54.840 -0.047 0.000 0.749 122 L CB -0.086 41.931 42.059 -0.069 0.000 0.893 122 L HN 0.239 nan 8.230 nan 0.000 0.432 123 L N -0.045 121.154 121.223 -0.039 0.000 1.988 123 L HA -0.117 4.223 4.340 0.000 0.000 0.207 123 L C 2.637 179.488 176.870 -0.030 0.000 1.071 123 L CA 2.086 56.911 54.840 -0.025 0.000 0.744 123 L CB -1.074 40.978 42.059 -0.011 0.000 0.893 123 L HN 0.246 nan 8.230 nan 0.000 0.433 124 A N -0.025 122.770 122.820 -0.041 0.000 1.906 124 A HA -0.342 3.978 4.320 0.000 0.000 0.222 124 A C 2.397 179.940 177.584 -0.070 0.000 1.282 124 A CA 2.748 54.752 52.037 -0.054 0.000 0.675 124 A CB -1.956 17.001 19.000 -0.072 0.000 0.838 124 A HN 0.626 nan 8.150 nan 0.000 0.469 125 G N -0.882 107.844 108.800 -0.124 0.000 2.476 125 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 125 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 125 G C 1.590 176.453 174.900 -0.062 0.000 1.164 125 G CA 1.268 46.282 45.100 -0.144 0.000 0.768 125 G HN 0.482 nan 8.290 nan 0.000 0.560 126 L N -0.359 120.847 121.223 -0.028 0.000 2.005 126 L HA -0.082 4.258 4.340 0.000 0.000 0.207 126 L C 3.185 180.172 176.870 0.195 0.000 1.072 126 L CA 1.365 56.254 54.840 0.081 0.000 0.744 126 L CB -0.606 41.498 42.059 0.076 0.000 0.895 126 L HN 0.247 nan 8.230 nan 0.000 0.433 127 Q N -0.065 119.788 119.800 0.088 0.000 2.029 127 Q HA -0.243 4.097 4.340 0.000 0.000 0.209 127 Q C 2.100 178.127 176.000 0.045 0.000 0.999 127 Q CA 2.043 57.877 55.803 0.053 0.000 0.857 127 Q CB -0.258 28.488 28.738 0.014 0.000 0.926 127 Q HN 0.475 nan 8.270 nan 0.000 0.415 128 N N 0.304 119.019 118.700 0.025 0.000 2.084 128 N HA -0.119 4.621 4.740 0.000 0.000 0.190 128 N C 1.631 177.163 175.510 0.037 0.000 1.030 128 N CA 1.365 54.422 53.050 0.012 0.000 0.849 128 N CB -0.482 37.997 38.487 -0.013 0.000 1.012 128 N HN 0.266 nan 8.380 nan 0.000 0.423 129 A N 0.458 123.320 122.820 0.070 0.000 2.131 129 A HA -0.005 4.315 4.320 0.000 0.000 0.220 129 A C 2.251 179.942 177.584 0.178 0.000 1.158 129 A CA 1.774 53.883 52.037 0.121 0.000 0.665 129 A CB -0.888 18.188 19.000 0.127 0.000 0.795 129 A HN 0.386 nan 8.150 nan 0.000 0.460 130 G N -1.233 107.649 108.800 0.137 0.000 2.494 130 G HA2 0.301 4.261 3.960 0.000 0.000 0.216 130 G HA3 0.301 4.261 3.960 0.000 0.000 0.216 130 G C 1.071 175.945 174.900 -0.043 0.000 1.140 130 G CA 0.944 46.026 45.100 -0.031 0.000 0.801 130 G HN 0.876 nan 8.290 nan 0.000 0.536 131 R N 0.000 120.493 120.500 -0.011 0.000 2.786 131 R HA 0.000 4.340 4.340 0.000 0.000 0.208 131 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 131 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535