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 1u7k_1_D DATA FIRST_RESID 1 DATA SEQUENCE PLRXGGNGQL QYWPFSSSDL YNWKNNNPSF SEDPGKLTAL IESVLTTHQP DATA SEQUENCE TWDDCQQLLG TLLTGEEKQR VLLEARKAVR GNDGRPTQLP NEVDAAFPLE DATA SEQUENCE RPDWDYTTQR GRNHLVLYRQ LLLAGXQNAG 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 0.000 176.707 177.300 -0.988 0.000 1.155 1 P CA 0.000 62.327 63.100 -1.288 0.000 0.800 1 P CB 0.000 30.471 31.700 -2.048 0.000 0.726 2 L N 0.984 121.906 121.223 -0.502 0.000 2.370 2 L HA 0.846 5.187 4.340 0.001 0.000 0.266 2 L C 0.324 177.236 176.870 0.070 0.000 1.002 2 L CA -0.681 54.052 54.840 -0.178 0.000 0.818 2 L CB 2.451 44.395 42.059 -0.193 0.000 1.325 2 L HN 0.558 nan 8.230 nan 0.000 0.418 6 G N 0.417 109.221 108.800 0.006 0.000 2.547 6 G HA2 -0.236 3.724 3.960 0.001 0.000 0.221 6 G HA3 -0.236 3.724 3.960 0.001 0.000 0.221 6 G C 1.160 176.067 174.900 0.012 0.000 1.140 6 G CA 1.822 46.925 45.100 0.004 0.000 0.760 6 G HN 1.182 nan 8.290 nan 0.000 0.583 7 N N -0.141 118.570 118.700 0.019 0.000 2.295 7 N HA 0.317 5.057 4.740 0.001 0.000 0.221 7 N C 1.288 176.815 175.510 0.028 0.000 1.129 7 N CA 0.247 53.310 53.050 0.021 0.000 0.836 7 N CB -0.079 38.421 38.487 0.023 0.000 1.040 7 N HN 0.520 nan 8.380 nan 0.000 0.494 8 G N -0.387 108.431 108.800 0.030 0.000 2.155 8 G HA2 -0.369 3.591 3.960 0.001 0.000 0.257 8 G HA3 -0.369 3.591 3.960 0.001 0.000 0.257 8 G C -0.251 174.680 174.900 0.052 0.000 0.983 8 G CA 0.453 45.575 45.100 0.036 0.000 0.676 8 G HN 0.669 nan 8.290 nan 0.000 0.528 9 Q N -0.005 119.831 119.800 0.059 0.000 2.296 9 Q HA 0.633 4.973 4.340 0.001 0.000 0.257 9 Q C 0.775 176.838 176.000 0.106 0.000 0.942 9 Q CA -0.788 55.066 55.803 0.086 0.000 0.939 9 Q CB 0.433 29.220 28.738 0.081 0.000 1.198 9 Q HN 0.391 nan 8.270 nan 0.000 0.429 10 L N 3.639 124.946 121.223 0.140 0.000 2.490 10 L HA 0.067 4.407 4.340 0.001 0.000 0.274 10 L C 0.204 177.169 176.870 0.159 0.000 1.201 10 L CA 0.391 55.307 54.840 0.126 0.000 0.869 10 L CB 0.555 42.687 42.059 0.121 0.000 1.123 10 L HN 0.665 nan 8.230 nan 0.000 0.484 11 Q N 3.340 123.211 119.800 0.119 0.000 2.337 11 Q HA 0.275 4.616 4.340 0.001 0.000 0.266 11 Q C -1.720 174.384 176.000 0.172 0.000 1.023 11 Q CA -0.735 55.166 55.803 0.164 0.000 0.829 11 Q CB 2.008 30.821 28.738 0.125 0.000 1.306 11 Q HN 0.533 nan 8.270 nan 0.000 0.449 12 Y N 4.032 124.378 120.300 0.078 0.000 2.361 12 Y HA 0.573 5.123 4.550 0.001 0.000 0.332 12 Y C -1.608 174.432 175.900 0.233 0.000 1.101 12 Y CA -0.553 57.562 58.100 0.025 0.000 1.137 12 Y CB 0.952 39.385 38.460 -0.046 0.000 1.207 12 Y HN 0.739 nan 8.280 nan 0.000 0.463 13 W N 7.591 128.279 121.300 -1.020 0.000 3.138 13 W HA 0.733 5.393 4.660 0.001 0.000 0.331 13 W C -3.334 172.557 176.519 -1.047 0.000 1.166 13 W CA -2.622 54.282 57.345 -0.735 0.000 1.212 13 W CB 0.892 30.157 29.460 -0.326 0.000 1.399 13 W HN 0.395 nan 8.180 nan 0.000 0.514 14 P HA 0.194 nan 4.420 nan 0.000 0.274 14 P C -0.527 176.567 177.300 -0.343 0.000 1.231 14 P CA 0.032 62.893 63.100 -0.399 0.000 0.790 14 P CB 0.729 32.440 31.700 0.018 0.000 0.951 15 F N 0.212 120.008 119.950 -0.257 0.000 2.602 15 F HA -0.023 4.504 4.527 0.000 0.000 0.367 15 F C 1.835 177.582 175.800 -0.088 0.000 1.126 15 F CA 0.352 58.247 58.000 -0.176 0.000 1.321 15 F CB 0.286 39.189 39.000 -0.163 0.000 1.094 15 F HN 0.224 nan 8.300 nan 0.000 0.594 16 S N 1.703 117.511 115.700 0.181 0.000 2.549 16 S HA 0.033 4.503 4.470 0.001 0.000 0.279 16 S C 1.216 175.777 174.600 -0.064 0.000 1.321 16 S CA -0.301 57.940 58.200 0.068 0.000 1.054 16 S CB 0.866 64.102 63.200 0.059 0.000 0.899 16 S HN 0.762 nan 8.310 nan 0.000 0.497 17 S N 3.925 119.594 115.700 -0.050 0.000 2.423 17 S HA -0.085 4.385 4.470 0.001 0.000 0.231 17 S C 1.845 176.360 174.600 -0.141 0.000 1.014 17 S CA 1.300 59.416 58.200 -0.139 0.000 0.965 17 S CB -0.616 62.615 63.200 0.052 0.000 0.785 17 S HN 0.655 nan 8.310 nan 0.000 0.495 18 S N 2.225 117.882 115.700 -0.071 0.000 2.368 18 S HA -0.101 4.370 4.470 0.001 0.000 0.225 18 S C 1.548 175.985 174.600 -0.272 0.000 1.030 18 S CA 1.367 59.520 58.200 -0.079 0.000 0.999 18 S CB -0.565 62.609 63.200 -0.043 0.000 0.844 18 S HN 0.576 nan 8.310 nan 0.000 0.459 19 D N 1.576 121.708 120.400 -0.446 0.000 2.097 19 D HA -0.027 4.614 4.640 0.001 0.000 0.195 19 D C 1.985 177.437 176.300 -1.413 0.000 0.989 19 D CA 0.792 54.201 54.000 -0.986 0.000 0.827 19 D CB -0.434 39.752 40.800 -1.024 0.000 0.966 19 D HN 0.284 nan 8.370 nan 0.000 0.456 20 L N -0.259 120.352 121.223 -1.020 0.000 2.012 20 L HA -0.220 4.121 4.340 0.001 0.000 0.210 20 L C 2.552 179.130 176.870 -0.487 0.000 1.073 20 L CA 1.310 55.682 54.840 -0.780 0.000 0.748 20 L CB -0.574 41.029 42.059 -0.759 0.000 0.891 20 L HN 0.141 nan 8.230 nan 0.000 0.431 21 Y N -0.578 119.567 120.300 -0.258 0.000 2.314 21 Y HA -0.150 4.400 4.550 0.000 0.000 0.293 21 Y C 2.539 178.367 175.900 -0.121 0.000 1.129 21 Y CA 0.456 58.472 58.100 -0.140 0.000 1.201 21 Y CB -0.226 38.171 38.460 -0.105 0.000 0.999 21 Y HN 0.256 nan 8.280 nan 0.000 0.541 22 N N -0.535 118.117 118.700 -0.081 0.000 2.120 22 N HA -0.188 4.552 4.740 0.001 0.000 0.188 22 N C 1.425 176.971 175.510 0.060 0.000 1.024 22 N CA 1.300 54.318 53.050 -0.054 0.000 0.852 22 N CB -0.573 37.829 38.487 -0.142 0.000 1.003 22 N HN 0.377 nan 8.380 nan 0.000 0.424 23 W N 1.907 123.190 121.300 -0.030 0.000 2.358 23 W HA -0.019 4.642 4.660 0.002 0.000 0.303 23 W C 2.302 178.807 176.519 -0.024 0.000 1.208 23 W CA 0.494 57.809 57.345 -0.050 0.000 1.274 23 W CB -1.012 28.377 29.460 -0.120 0.000 1.138 23 W HN 0.190 nan 8.180 nan 0.000 0.515 24 K N 0.403 120.924 120.400 0.202 0.000 2.002 24 K HA -0.180 4.141 4.320 0.001 0.000 0.209 24 K C 1.652 178.323 176.600 0.118 0.000 1.048 24 K CA 1.716 58.090 56.287 0.145 0.000 0.930 24 K CB -0.332 32.262 32.500 0.156 0.000 0.714 24 K HN -0.074 nan 8.250 nan 0.000 0.438 25 N N 1.110 119.876 118.700 0.110 0.000 2.381 25 N HA -0.106 4.634 4.740 0.001 0.000 0.182 25 N C 0.719 176.271 175.510 0.069 0.000 1.025 25 N CA 0.824 53.918 53.050 0.075 0.000 0.888 25 N CB -0.163 38.357 38.487 0.056 0.000 0.965 25 N HN 0.302 nan 8.380 nan 0.000 0.438 26 N N 0.546 119.301 118.700 0.092 0.000 2.270 26 N HA 0.095 4.836 4.740 0.001 0.000 0.198 26 N C -0.537 175.016 175.510 0.072 0.000 1.117 26 N CA 0.104 53.204 53.050 0.082 0.000 0.845 26 N CB 0.540 39.087 38.487 0.102 0.000 0.980 26 N HN 0.238 nan 8.380 nan 0.000 0.486 27 N N 0.774 119.517 118.700 0.072 0.000 2.357 27 N HA 0.404 5.144 4.740 0.001 0.000 0.284 27 N C -2.738 172.800 175.510 0.047 0.000 1.236 27 N CA -1.006 52.076 53.050 0.054 0.000 0.774 27 N CB 2.571 41.091 38.487 0.056 0.000 1.534 27 N HN -0.146 nan 8.380 nan 0.000 0.478 28 P HA 0.081 nan 4.420 nan 0.000 0.274 28 P C -0.057 177.269 177.300 0.044 0.000 1.256 28 P CA -0.310 62.806 63.100 0.026 0.000 0.795 28 P CB 0.348 32.051 31.700 0.004 0.000 1.038 29 S N 0.091 115.819 115.700 0.047 0.000 2.580 29 S HA 0.024 4.494 4.470 0.001 0.000 0.266 29 S C 0.975 175.634 174.600 0.098 0.000 1.354 29 S CA -0.301 57.948 58.200 0.081 0.000 1.008 29 S CB -0.255 62.988 63.200 0.073 0.000 0.898 29 S HN 0.382 nan 8.310 nan 0.000 0.555 30 F N 1.891 121.839 119.950 -0.004 0.000 2.134 30 F HA -0.059 4.469 4.527 0.001 0.000 0.299 30 F C 2.538 178.332 175.800 -0.010 0.000 1.097 30 F CA 2.078 60.072 58.000 -0.011 0.000 1.264 30 F CB -0.873 38.120 39.000 -0.013 0.000 1.001 30 F HN 0.634 nan 8.300 nan 0.000 0.479 31 S N -0.025 115.721 115.700 0.078 0.000 2.382 31 S HA -0.180 4.291 4.470 0.001 0.000 0.228 31 S C 1.835 176.387 174.600 -0.080 0.000 1.027 31 S CA 1.425 59.614 58.200 -0.018 0.000 0.991 31 S CB -0.351 62.885 63.200 0.060 0.000 0.823 31 S HN 0.514 nan 8.310 nan 0.000 0.469 32 E N 0.333 120.504 120.200 -0.048 0.000 2.028 32 E HA -0.076 4.275 4.350 0.001 0.000 0.191 32 E C 0.222 176.770 176.600 -0.088 0.000 0.988 32 E CA 0.921 57.291 56.400 -0.050 0.000 0.799 32 E CB 0.141 29.828 29.700 -0.022 0.000 0.755 32 E HN 0.181 nan 8.360 nan 0.000 0.447 33 D N -1.494 118.835 120.400 -0.118 0.000 2.337 33 D HA 0.106 4.746 4.640 0.001 0.000 0.238 33 D C -2.281 173.889 176.300 -0.217 0.000 1.331 33 D CA -1.853 52.063 54.000 -0.140 0.000 0.967 33 D CB 1.202 41.955 40.800 -0.079 0.000 1.382 33 D HN -0.241 nan 8.370 nan 0.000 0.549 34 P HA 0.001 nan 4.420 nan 0.000 0.218 34 P C 1.455 178.598 177.300 -0.262 0.000 1.149 34 P CA 0.897 63.603 63.100 -0.657 0.000 0.817 34 P CB 0.307 31.506 31.700 -0.835 0.000 0.785 35 G N 0.116 108.817 108.800 -0.164 0.000 2.448 35 G HA2 -0.217 3.744 3.960 0.001 0.000 0.219 35 G HA3 -0.217 3.744 3.960 0.001 0.000 0.219 35 G C 1.529 176.402 174.900 -0.045 0.000 1.127 35 G CA 0.661 45.714 45.100 -0.079 0.000 0.766 35 G HN 0.187 nan 8.290 nan 0.000 0.552 36 K N 0.426 120.798 120.400 -0.046 0.000 1.973 36 K HA 0.109 4.429 4.320 0.001 0.000 0.210 36 K C 2.496 179.092 176.600 -0.007 0.000 1.045 36 K CA 0.576 56.849 56.287 -0.023 0.000 0.937 36 K CB -1.060 31.430 32.500 -0.016 0.000 0.721 36 K HN 0.315 nan 8.250 nan 0.000 0.438 37 L N 1.300 122.544 121.223 0.035 0.000 2.201 37 L HA -0.139 4.202 4.340 0.001 0.000 0.212 37 L C 2.387 179.289 176.870 0.054 0.000 1.105 37 L CA 1.035 55.910 54.840 0.058 0.000 0.775 37 L CB -0.581 41.568 42.059 0.151 0.000 0.913 37 L HN 0.241 nan 8.230 nan 0.000 0.440 38 T N -0.194 114.420 114.554 0.100 0.000 2.708 38 T HA -0.182 4.168 4.350 0.001 0.000 0.266 38 T C 1.990 176.690 174.700 0.000 0.000 1.037 38 T CA 1.433 63.585 62.100 0.085 0.000 1.146 38 T CB -0.165 68.766 68.868 0.104 0.000 0.865 38 T HN 0.465 nan 8.240 nan 0.000 0.435 39 A N 0.874 123.682 122.820 -0.020 0.000 1.930 39 A HA 0.061 4.381 4.320 0.001 0.000 0.217 39 A C 2.275 179.807 177.584 -0.087 0.000 1.175 39 A CA 1.157 53.168 52.037 -0.044 0.000 0.627 39 A CB -0.779 18.198 19.000 -0.038 0.000 0.815 39 A HN 0.495 nan 8.150 nan 0.000 0.443 40 L N -0.467 120.683 121.223 -0.121 0.000 2.017 40 L HA -0.121 4.219 4.340 0.001 0.000 0.208 40 L C 2.334 179.023 176.870 -0.301 0.000 1.073 40 L CA 1.654 56.351 54.840 -0.239 0.000 0.745 40 L CB -0.229 41.664 42.059 -0.277 0.000 0.894 40 L HN 0.414 nan 8.230 nan 0.000 0.432 41 I N -0.233 120.205 120.570 -0.219 0.000 2.315 41 I HA -0.290 3.881 4.170 0.001 0.000 0.248 41 I C 2.525 178.563 176.117 -0.131 0.000 1.117 41 I CA 1.479 62.656 61.300 -0.204 0.000 1.404 41 I CB -0.407 37.516 38.000 -0.128 0.000 1.071 41 I HN 0.427 nan 8.210 nan 0.000 0.419 42 E N 0.633 120.782 120.200 -0.084 0.000 2.070 42 E HA -0.297 4.054 4.350 0.001 0.000 0.197 42 E C 2.274 178.845 176.600 -0.048 0.000 1.004 42 E CA 1.868 58.240 56.400 -0.047 0.000 0.805 42 E CB -0.032 29.649 29.700 -0.031 0.000 0.744 42 E HN 0.342 nan 8.360 nan 0.000 0.451 43 S N -0.618 115.034 115.700 -0.080 0.000 2.355 43 S HA -0.117 4.353 4.470 0.001 0.000 0.222 43 S C 2.046 176.624 174.600 -0.036 0.000 1.031 43 S CA 1.239 59.404 58.200 -0.058 0.000 0.993 43 S CB -0.220 62.929 63.200 -0.084 0.000 0.859 43 S HN 0.254 nan 8.310 nan 0.000 0.453 44 V N 2.380 122.214 119.914 -0.133 0.000 2.392 44 V HA -0.152 3.968 4.120 0.001 0.000 0.249 44 V C 2.363 178.494 176.094 0.062 0.000 1.059 44 V CA 1.721 63.967 62.300 -0.090 0.000 1.051 44 V CB -0.757 30.785 31.823 -0.468 0.000 0.658 44 V HN 0.485 nan 8.190 nan 0.000 0.455 45 L N -0.454 120.779 121.223 0.017 0.000 2.129 45 L HA -0.210 4.130 4.340 0.001 0.000 0.212 45 L C 2.471 179.389 176.870 0.079 0.000 1.087 45 L CA 1.899 56.777 54.840 0.063 0.000 0.757 45 L CB -0.766 41.319 42.059 0.043 0.000 0.896 45 L HN 0.380 nan 8.230 nan 0.000 0.434 46 T N -1.782 112.813 114.554 0.068 0.000 2.837 46 T HA -0.102 4.249 4.350 0.001 0.000 0.248 46 T C 1.930 176.684 174.700 0.090 0.000 1.033 46 T CA 1.549 63.689 62.100 0.068 0.000 1.150 46 T CB -0.159 68.736 68.868 0.045 0.000 0.865 46 T HN 0.497 nan 8.240 nan 0.000 0.425 47 T N 0.074 114.703 114.554 0.125 0.000 2.833 47 T HA -0.134 4.216 4.350 0.001 0.000 0.269 47 T C 1.482 176.226 174.700 0.074 0.000 1.054 47 T CA 1.351 63.519 62.100 0.114 0.000 1.135 47 T CB -0.444 68.510 68.868 0.143 0.000 0.869 47 T HN 0.431 nan 8.240 nan 0.000 0.466 48 H N 1.007 120.122 119.070 0.074 0.000 2.586 48 H HA 0.383 4.940 4.556 0.000 0.000 0.273 48 H C 0.511 175.772 175.328 -0.112 0.000 0.997 48 H CA -0.300 55.753 56.048 0.007 0.000 1.177 48 H CB -0.093 29.723 29.762 0.090 0.000 1.471 48 H HN 0.411 nan 8.280 nan 0.000 0.538 49 Q N 0.748 120.589 119.800 0.068 0.000 2.417 49 Q HA -0.142 4.199 4.340 0.001 0.000 0.350 49 Q C -2.326 173.657 176.000 -0.028 0.000 1.364 49 Q CA -0.076 55.740 55.803 0.022 0.000 1.024 49 Q CB -1.140 27.598 28.738 0.000 0.000 1.235 49 Q HN 0.434 nan 8.270 nan 0.000 0.388 50 P HA -0.028 nan 4.420 nan 0.000 0.271 50 P C 0.467 177.806 177.300 0.065 0.000 1.218 50 P CA 0.288 63.368 63.100 -0.034 0.000 0.780 50 P CB 0.770 32.519 31.700 0.082 0.000 0.901 51 T N -1.074 113.523 114.554 0.072 0.000 2.732 51 T HA 0.029 4.380 4.350 0.001 0.000 0.287 51 T C 0.939 175.747 174.700 0.179 0.000 0.993 51 T CA -0.432 61.766 62.100 0.162 0.000 0.966 51 T CB 0.090 69.046 68.868 0.148 0.000 1.047 51 T HN 0.513 nan 8.240 nan 0.000 0.527 52 W N 0.769 122.050 121.300 -0.033 0.000 2.358 52 W HA -0.093 4.568 4.660 0.000 0.000 0.303 52 W C 1.791 178.226 176.519 -0.139 0.000 1.208 52 W CA 1.790 58.990 57.345 -0.241 0.000 1.274 52 W CB -0.346 28.796 29.460 -0.531 0.000 1.138 52 W HN 0.765 nan 8.180 nan 0.000 0.515 53 D N 0.124 120.652 120.400 0.213 0.000 2.117 53 D HA -0.210 4.430 4.640 0.001 0.000 0.197 53 D C 1.502 177.793 176.300 -0.014 0.000 0.987 53 D CA 1.757 55.805 54.000 0.079 0.000 0.829 53 D CB -0.642 40.245 40.800 0.146 0.000 0.961 53 D HN 0.219 nan 8.370 nan 0.000 0.460 54 D N 0.684 121.118 120.400 0.057 0.000 2.123 54 D HA -0.121 4.520 4.640 0.001 0.000 0.196 54 D C 2.255 178.657 176.300 0.170 0.000 0.992 54 D CA 0.560 54.630 54.000 0.117 0.000 0.833 54 D CB -0.528 40.254 40.800 -0.030 0.000 0.954 54 D HN 0.222 nan 8.370 nan 0.000 0.455 55 C N 0.948 120.272 119.300 0.039 0.000 2.425 55 C HA -0.094 4.366 4.460 0.001 0.000 0.277 55 C C 2.599 177.520 174.990 -0.116 0.000 1.280 55 C CA 0.363 59.390 59.018 0.015 0.000 1.744 55 C CB -0.590 27.201 27.740 0.085 0.000 1.989 55 C HN 0.355 nan 8.230 nan 0.000 0.491 56 Q N 0.353 119.970 119.800 -0.304 0.000 2.119 56 Q HA -0.201 4.140 4.340 0.001 0.000 0.201 56 Q C 1.995 177.905 176.000 -0.150 0.000 0.972 56 Q CA 1.293 56.900 55.803 -0.327 0.000 0.847 56 Q CB -0.689 27.747 28.738 -0.504 0.000 0.903 56 Q HN 0.747 nan 8.270 nan 0.000 0.433 57 Q N -0.131 119.627 119.800 -0.069 0.000 2.123 57 Q HA -0.108 4.232 4.340 0.001 0.000 0.199 57 Q C 1.980 177.944 176.000 -0.059 0.000 0.966 57 Q CA 0.600 56.391 55.803 -0.019 0.000 0.845 57 Q CB 0.049 28.837 28.738 0.083 0.000 0.907 57 Q HN 0.236 nan 8.270 nan 0.000 0.439 58 L N 0.366 121.566 121.223 -0.039 0.000 2.027 58 L HA -0.140 4.201 4.340 0.001 0.000 0.206 58 L C 1.939 178.745 176.870 -0.107 0.000 1.074 58 L CA 1.603 56.369 54.840 -0.124 0.000 0.745 58 L CB -0.404 41.615 42.059 -0.066 0.000 0.898 58 L HN 0.259 nan 8.230 nan 0.000 0.433 59 L N -1.071 120.096 121.223 -0.093 0.000 2.056 59 L HA -0.063 4.277 4.340 0.001 0.000 0.207 59 L C 2.471 179.285 176.870 -0.093 0.000 1.078 59 L CA 1.120 55.896 54.840 -0.105 0.000 0.749 59 L CB -1.302 40.693 42.059 -0.108 0.000 0.901 59 L HN 0.430 nan 8.230 nan 0.000 0.433 60 G N -0.958 107.791 108.800 -0.084 0.000 2.443 60 G HA2 -0.187 3.774 3.960 0.001 0.000 0.219 60 G HA3 -0.187 3.774 3.960 0.001 0.000 0.219 60 G C 1.564 176.438 174.900 -0.043 0.000 1.131 60 G CA 1.230 46.294 45.100 -0.060 0.000 0.775 60 G HN 0.287 nan 8.290 nan 0.000 0.547 61 T N 0.747 115.262 114.554 -0.066 0.000 2.939 61 T HA 0.137 4.488 4.350 0.001 0.000 0.254 61 T C 2.290 176.979 174.700 -0.018 0.000 1.041 61 T CA 0.349 62.415 62.100 -0.057 0.000 1.142 61 T CB -0.022 68.742 68.868 -0.173 0.000 0.874 61 T HN 0.143 nan 8.240 nan 0.000 0.452 62 L N 0.132 121.333 121.223 -0.037 0.000 2.375 62 L HA 0.333 4.673 4.340 0.001 0.000 0.215 62 L C 0.413 177.282 176.870 -0.002 0.000 1.108 62 L CA 0.430 55.268 54.840 -0.003 0.000 0.830 62 L CB -0.088 41.964 42.059 -0.011 0.000 0.959 62 L HN 0.135 nan 8.230 nan 0.000 0.457 63 L N -0.715 120.483 121.223 -0.042 0.000 2.322 63 L HA 0.401 4.742 4.340 0.001 0.000 0.269 63 L C 0.502 177.358 176.870 -0.024 0.000 1.012 63 L CA -0.734 54.074 54.840 -0.054 0.000 0.815 63 L CB 1.803 43.762 42.059 -0.167 0.000 1.295 63 L HN 0.019 nan 8.230 nan 0.000 0.438 64 T N -2.001 112.552 114.554 -0.002 0.000 2.766 64 T HA 0.145 4.496 4.350 0.001 0.000 0.295 64 T C 1.336 176.029 174.700 -0.011 0.000 1.024 64 T CA -0.013 62.091 62.100 0.006 0.000 1.018 64 T CB 1.257 70.139 68.868 0.024 0.000 1.002 64 T HN 0.734 nan 8.240 nan 0.000 0.532 65 G N -0.082 108.716 108.800 -0.003 0.000 2.469 65 G HA2 -0.184 3.777 3.960 0.001 0.000 0.219 65 G HA3 -0.184 3.777 3.960 0.001 0.000 0.219 65 G C 1.354 176.249 174.900 -0.007 0.000 1.150 65 G CA 0.720 45.817 45.100 -0.006 0.000 0.763 65 G HN 0.878 nan 8.290 nan 0.000 0.561 66 E N 0.180 120.382 120.200 0.003 0.000 2.107 66 E HA -0.073 4.277 4.350 0.001 0.000 0.191 66 E C 2.455 179.056 176.600 0.002 0.000 0.982 66 E CA 0.817 57.222 56.400 0.008 0.000 0.809 66 E CB -0.048 29.664 29.700 0.020 0.000 0.756 66 E HN 0.574 nan 8.360 nan 0.000 0.459 67 E N 0.960 121.157 120.200 -0.004 0.000 2.072 67 E HA -0.189 4.162 4.350 0.001 0.000 0.191 67 E C 2.057 178.573 176.600 -0.139 0.000 0.985 67 E CA 0.909 57.287 56.400 -0.036 0.000 0.801 67 E CB 0.015 29.699 29.700 -0.027 0.000 0.750 67 E HN 0.046 nan 8.360 nan 0.000 0.452 68 K N 0.595 120.921 120.400 -0.122 0.000 2.057 68 K HA -0.210 4.110 4.320 0.001 0.000 0.207 68 K C 2.187 178.745 176.600 -0.069 0.000 1.049 68 K CA 1.194 57.407 56.287 -0.124 0.000 0.931 68 K CB 0.165 32.614 32.500 -0.086 0.000 0.714 68 K HN -0.037 nan 8.250 nan 0.000 0.440 69 Q N 0.522 120.302 119.800 -0.034 0.000 2.124 69 Q HA -0.178 4.162 4.340 0.001 0.000 0.202 69 Q C 2.099 178.092 176.000 -0.012 0.000 0.977 69 Q CA 1.431 57.230 55.803 -0.005 0.000 0.850 69 Q CB -0.283 28.459 28.738 0.007 0.000 0.901 69 Q HN 0.375 nan 8.270 nan 0.000 0.429 70 R N 0.128 120.615 120.500 -0.023 0.000 2.081 70 R HA -0.097 4.244 4.340 0.001 0.000 0.235 70 R C 2.179 178.452 176.300 -0.045 0.000 1.131 70 R CA 1.169 57.260 56.100 -0.015 0.000 0.960 70 R CB -0.025 30.285 30.300 0.017 0.000 0.856 70 R HN 0.072 nan 8.270 nan 0.000 0.436 71 V N 1.357 121.214 119.914 -0.096 0.000 2.295 71 V HA -0.253 3.868 4.120 0.001 0.000 0.246 71 V C 2.363 178.386 176.094 -0.118 0.000 1.049 71 V CA 1.711 63.933 62.300 -0.131 0.000 1.024 71 V CB -0.391 31.297 31.823 -0.225 0.000 0.648 71 V HN 0.355 nan 8.190 nan 0.000 0.447 72 L N -1.059 120.135 121.223 -0.049 0.000 2.046 72 L HA -0.179 4.161 4.340 0.001 0.000 0.208 72 L C 2.472 179.294 176.870 -0.080 0.000 1.077 72 L CA 1.124 55.978 54.840 0.023 0.000 0.747 72 L CB -0.594 41.567 42.059 0.169 0.000 0.896 72 L HN 0.320 nan 8.230 nan 0.000 0.432 73 L N -0.044 121.151 121.223 -0.046 0.000 2.017 73 L HA -0.206 4.135 4.340 0.001 0.000 0.208 73 L C 2.684 179.492 176.870 -0.103 0.000 1.073 73 L CA 1.781 56.592 54.840 -0.049 0.000 0.745 73 L CB -0.571 41.477 42.059 -0.018 0.000 0.894 73 L HN 0.196 nan 8.230 nan 0.000 0.432 74 E N -0.563 119.568 120.200 -0.115 0.000 2.150 74 E HA -0.157 4.194 4.350 0.001 0.000 0.193 74 E C 2.186 178.654 176.600 -0.219 0.000 0.985 74 E CA 1.143 57.469 56.400 -0.124 0.000 0.814 74 E CB -0.366 29.286 29.700 -0.080 0.000 0.752 74 E HN 0.575 nan 8.360 nan 0.000 0.466 75 A N 1.538 124.130 122.820 -0.380 0.000 1.902 75 A HA -0.182 4.138 4.320 0.001 0.000 0.217 75 A C 2.192 179.399 177.584 -0.630 0.000 1.181 75 A CA 1.388 53.014 52.037 -0.685 0.000 0.623 75 A CB -0.424 17.720 19.000 -1.427 0.000 0.818 75 A HN 0.105 nan 8.150 nan 0.000 0.443 76 R N -0.582 119.622 120.500 -0.493 0.000 2.115 76 R HA -0.080 4.261 4.340 0.001 0.000 0.230 76 R C 2.228 178.466 176.300 -0.102 0.000 1.111 76 R CA 1.443 57.422 56.100 -0.203 0.000 0.976 76 R CB -0.207 30.069 30.300 -0.039 0.000 0.870 76 R HN 0.589 nan 8.270 nan 0.000 0.445 77 K N 0.557 120.890 120.400 -0.111 0.000 2.365 77 K HA -0.016 4.305 4.320 0.001 0.000 0.199 77 K C 1.368 177.932 176.600 -0.061 0.000 1.045 77 K CA 1.040 57.290 56.287 -0.062 0.000 0.962 77 K CB 0.158 32.626 32.500 -0.054 0.000 0.759 77 K HN 0.134 nan 8.250 nan 0.000 0.469 78 A N 0.811 123.574 122.820 -0.096 0.000 2.275 78 A HA 0.169 4.489 4.320 0.001 0.000 0.212 78 A C 0.336 177.898 177.584 -0.038 0.000 1.201 78 A CA -0.273 51.721 52.037 -0.070 0.000 0.843 78 A CB 0.202 19.145 19.000 -0.094 0.000 0.873 78 A HN 0.064 nan 8.150 nan 0.000 0.492 79 V N 1.356 121.257 119.914 -0.021 0.000 2.740 79 V HA 0.136 4.257 4.120 0.001 0.000 0.303 79 V C 0.523 176.634 176.094 0.029 0.000 1.054 79 V CA 0.171 62.490 62.300 0.031 0.000 1.106 79 V CB 0.605 32.474 31.823 0.076 0.000 0.957 79 V HN 0.523 nan 8.190 nan 0.000 0.486 80 R N 2.344 122.867 120.500 0.038 0.000 2.711 80 R HA 0.592 4.932 4.340 0.001 0.000 0.284 80 R C 0.326 176.647 176.300 0.035 0.000 0.968 80 R CA -0.484 55.633 56.100 0.028 0.000 0.924 80 R CB 1.889 32.200 30.300 0.019 0.000 1.162 80 R HN 0.870 nan 8.270 nan 0.000 0.465 81 G N 0.479 109.296 108.800 0.029 0.000 2.588 81 G HA2 -0.057 3.903 3.960 0.001 0.000 0.278 81 G HA3 -0.057 3.903 3.960 0.001 0.000 0.278 81 G C 0.660 175.573 174.900 0.022 0.000 1.307 81 G CA -0.509 44.608 45.100 0.029 0.000 1.016 81 G HN 0.785 nan 8.290 nan 0.000 0.503 82 N N -0.336 118.375 118.700 0.019 0.000 2.364 82 N HA -0.117 4.624 4.740 0.001 0.000 0.183 82 N C 1.166 176.681 175.510 0.007 0.000 1.022 82 N CA 1.624 54.681 53.050 0.011 0.000 0.883 82 N CB -0.027 38.466 38.487 0.010 0.000 0.965 82 N HN 0.506 nan 8.380 nan 0.000 0.438 83 D N -1.312 119.093 120.400 0.009 0.000 2.349 83 D HA 0.121 4.761 4.640 0.001 0.000 0.224 83 D C 1.278 177.581 176.300 0.005 0.000 1.029 83 D CA 0.378 54.382 54.000 0.006 0.000 0.879 83 D CB -0.631 40.173 40.800 0.007 0.000 0.906 83 D HN 0.373 nan 8.370 nan 0.000 0.528 84 G N 0.363 109.167 108.800 0.007 0.000 2.148 84 G HA2 -0.319 3.642 3.960 0.001 0.000 0.254 84 G HA3 -0.319 3.642 3.960 0.001 0.000 0.254 84 G C 0.186 175.090 174.900 0.006 0.000 0.981 84 G CA 0.088 45.191 45.100 0.006 0.000 0.670 84 G HN 0.490 nan 8.290 nan 0.000 0.528 85 R N 0.097 120.601 120.500 0.008 0.000 2.720 85 R HA 0.510 4.851 4.340 0.001 0.000 0.272 85 R C -2.677 173.629 176.300 0.009 0.000 0.991 85 R CA -2.194 53.910 56.100 0.007 0.000 1.010 85 R CB 0.995 31.298 30.300 0.006 0.000 1.141 85 R HN 0.000 nan 8.270 nan 0.000 0.494 86 P HA -0.078 nan 4.420 nan 0.000 0.264 86 P C -0.505 176.803 177.300 0.013 0.000 1.183 86 P CA 0.536 63.641 63.100 0.008 0.000 0.763 86 P CB 0.603 32.305 31.700 0.003 0.000 0.807 87 T N 1.901 116.467 114.554 0.019 0.000 2.900 87 T HA 0.370 4.720 4.350 0.001 0.000 0.295 87 T C -0.011 174.705 174.700 0.027 0.000 1.044 87 T CA -0.373 61.742 62.100 0.025 0.000 0.995 87 T CB 1.026 69.914 68.868 0.033 0.000 1.072 87 T HN 0.165 nan 8.240 nan 0.000 0.473 88 Q N 2.436 122.251 119.800 0.026 0.000 2.149 88 Q HA 0.446 4.786 4.340 0.001 0.000 0.221 88 Q C -0.132 175.889 176.000 0.034 0.000 0.807 88 Q CA -0.102 55.717 55.803 0.028 0.000 1.000 88 Q CB 0.464 29.214 28.738 0.020 0.000 1.157 88 Q HN 0.584 nan 8.270 nan 0.000 0.487 89 L N 2.620 123.865 121.223 0.036 0.000 2.500 89 L HA 0.059 4.400 4.340 0.001 0.000 0.272 89 L C -1.448 175.451 176.870 0.049 0.000 1.149 89 L CA -1.144 53.719 54.840 0.038 0.000 0.897 89 L CB 0.450 42.531 42.059 0.037 0.000 1.178 89 L HN 0.013 nan 8.230 nan 0.000 0.473 90 P HA -0.212 nan 4.420 nan 0.000 0.216 90 P C 1.016 178.353 177.300 0.061 0.000 1.153 90 P CA 1.701 64.833 63.100 0.053 0.000 0.858 90 P CB 0.001 31.726 31.700 0.041 0.000 0.789 91 N N -0.375 118.357 118.700 0.053 0.000 2.120 91 N HA -0.182 4.559 4.740 0.001 0.000 0.188 91 N C 1.619 177.178 175.510 0.081 0.000 1.024 91 N CA 1.175 54.260 53.050 0.058 0.000 0.852 91 N CB -0.951 37.564 38.487 0.046 0.000 1.003 91 N HN 0.183 nan 8.380 nan 0.000 0.424 92 E N 0.225 120.473 120.200 0.080 0.000 2.072 92 E HA -0.081 4.269 4.350 0.001 0.000 0.190 92 E C 2.056 178.735 176.600 0.130 0.000 0.982 92 E CA 1.054 57.513 56.400 0.098 0.000 0.803 92 E CB 0.024 29.770 29.700 0.076 0.000 0.755 92 E HN 0.212 nan 8.360 nan 0.000 0.453 93 V N 2.102 122.088 119.914 0.120 0.000 2.343 93 V HA -0.234 3.886 4.120 0.001 0.000 0.247 93 V C 1.688 177.908 176.094 0.210 0.000 1.051 93 V CA 1.898 64.290 62.300 0.154 0.000 1.036 93 V CB -0.398 31.496 31.823 0.118 0.000 0.654 93 V HN 0.187 nan 8.190 nan 0.000 0.451 94 D N 0.305 120.802 120.400 0.162 0.000 2.178 94 D HA -0.061 4.579 4.640 0.001 0.000 0.202 94 D C 2.184 178.586 176.300 0.170 0.000 0.974 94 D CA 1.465 55.556 54.000 0.152 0.000 0.841 94 D CB -0.171 40.679 40.800 0.082 0.000 0.953 94 D HN 0.449 nan 8.370 nan 0.000 0.478 95 A N 0.737 123.670 122.820 0.188 0.000 1.969 95 A HA 0.067 4.388 4.320 0.001 0.000 0.218 95 A C 2.219 180.046 177.584 0.406 0.000 1.169 95 A CA 1.796 53.979 52.037 0.243 0.000 0.635 95 A CB -0.269 18.869 19.000 0.230 0.000 0.810 95 A HN 0.232 nan 8.150 nan 0.000 0.445 96 A N -2.633 120.422 122.820 0.393 0.000 1.943 96 A HA 0.421 4.741 4.320 0.001 0.000 0.213 96 A C 0.688 178.667 177.584 0.657 0.000 1.181 96 A CA 0.674 52.995 52.037 0.474 0.000 0.653 96 A CB -0.040 19.158 19.000 0.331 0.000 0.833 96 A HN 0.552 nan 8.150 nan 0.000 0.451 97 F N 1.107 121.309 119.950 0.421 0.000 2.710 97 F HA 0.363 4.890 4.527 0.001 0.000 0.345 97 F C -2.746 173.300 175.800 0.409 0.000 1.362 97 F CA -2.750 55.556 58.000 0.509 0.000 1.175 97 F CB 1.512 40.686 39.000 0.289 0.000 1.561 97 F HN -0.044 nan 8.300 nan 0.000 0.593 98 P HA 0.083 nan 4.420 nan 0.000 0.268 98 P C 0.776 178.192 177.300 0.193 0.000 1.204 98 P CA 0.193 63.324 63.100 0.050 0.000 0.768 98 P CB 1.257 32.728 31.700 -0.381 0.000 0.842 99 L N 0.889 122.226 121.223 0.190 0.000 2.375 99 L HA 0.084 4.425 4.340 0.001 0.000 0.215 99 L C 1.217 178.250 176.870 0.272 0.000 1.108 99 L CA 0.940 55.939 54.840 0.265 0.000 0.830 99 L CB -0.178 41.996 42.059 0.191 0.000 0.959 99 L HN 0.405 nan 8.230 nan 0.000 0.457 100 E N 0.169 120.385 120.200 0.027 0.000 2.221 100 E HA 0.276 4.626 4.350 0.001 0.000 0.268 100 E C -0.418 175.734 176.600 -0.746 0.000 0.933 100 E CA -0.943 55.373 56.400 -0.141 0.000 0.809 100 E CB 1.782 31.393 29.700 -0.148 0.000 1.190 100 E HN -0.006 nan 8.360 nan 0.000 0.406 101 R N 2.721 122.631 120.500 -0.984 0.000 2.486 101 R HA 0.031 4.372 4.340 0.001 0.000 0.303 101 R C -2.056 173.518 176.300 -1.210 0.000 0.958 101 R CA -0.700 54.433 56.100 -1.611 0.000 1.077 101 R CB 0.088 29.921 30.300 -0.778 0.000 0.921 101 R HN 0.248 nan 8.270 nan 0.000 0.406 102 P HA 0.135 nan 4.420 nan 0.000 0.281 102 P C -0.869 175.900 177.300 -0.885 0.000 1.281 102 P CA -0.442 61.894 63.100 -1.273 0.000 0.811 102 P CB 0.674 31.039 31.700 -2.225 0.000 1.154 103 D N -1.712 118.335 120.400 -0.588 0.000 2.395 103 D HA 0.025 4.665 4.640 0.001 0.000 0.226 103 D C -0.441 175.799 176.300 -0.099 0.000 1.146 103 D CA -0.446 53.380 54.000 -0.291 0.000 0.830 103 D CB -0.553 40.138 40.800 -0.181 0.000 0.958 103 D HN 0.144 nan 8.370 nan 0.000 0.501 104 W N 1.675 122.835 121.300 -0.233 0.000 2.295 104 W HA 0.242 4.903 4.660 0.001 0.000 0.335 104 W C 0.575 177.025 176.519 -0.115 0.000 1.351 104 W CA -0.671 56.583 57.345 -0.150 0.000 1.273 104 W CB -0.086 29.297 29.460 -0.128 0.000 1.214 104 W HN -0.003 nan 8.180 nan 0.000 0.563 105 D N 3.731 124.201 120.400 0.116 0.000 2.441 105 D HA 0.041 4.682 4.640 0.001 0.000 0.231 105 D C 0.673 176.947 176.300 -0.043 0.000 1.073 105 D CA -0.687 53.277 54.000 -0.059 0.000 0.850 105 D CB 0.573 41.322 40.800 -0.086 0.000 1.062 105 D HN 0.349 nan 8.370 nan 0.000 0.524 106 Y N 1.625 121.966 120.300 0.068 0.000 2.639 106 Y HA -0.027 4.524 4.550 0.000 0.000 0.297 106 Y C 1.770 177.700 175.900 0.050 0.000 1.151 106 Y CA 1.012 59.151 58.100 0.066 0.000 1.335 106 Y CB -0.983 37.525 38.460 0.080 0.000 0.994 106 Y HN 0.254 nan 8.280 nan 0.000 0.548 107 T N -2.412 112.072 114.554 -0.116 0.000 3.129 107 T HA 0.099 4.449 4.350 0.001 0.000 0.251 107 T C 0.697 175.404 174.700 0.012 0.000 1.117 107 T CA 0.290 62.385 62.100 -0.009 0.000 1.034 107 T CB -0.837 67.976 68.868 -0.091 0.000 0.968 107 T HN 0.462 nan 8.240 nan 0.000 0.526 108 T N -1.579 112.981 114.554 0.010 0.000 2.918 108 T HA 0.408 4.758 4.350 0.001 0.000 0.286 108 T C 0.890 175.604 174.700 0.024 0.000 1.026 108 T CA -0.857 61.251 62.100 0.013 0.000 1.031 108 T CB 2.264 71.134 68.868 0.003 0.000 1.046 108 T HN 0.107 nan 8.240 nan 0.000 0.479 109 Q N 0.901 120.708 119.800 0.011 0.000 2.135 109 Q HA -0.145 4.195 4.340 0.001 0.000 0.204 109 Q C 2.264 178.250 176.000 -0.024 0.000 0.981 109 Q CA 1.447 57.250 55.803 -0.000 0.000 0.856 109 Q CB -0.020 28.714 28.738 -0.007 0.000 0.902 109 Q HN 0.729 nan 8.270 nan 0.000 0.425 110 R N -0.790 119.696 120.500 -0.023 0.000 2.075 110 R HA -0.080 4.261 4.340 0.001 0.000 0.232 110 R C 2.371 178.643 176.300 -0.047 0.000 1.126 110 R CA 1.147 57.220 56.100 -0.045 0.000 0.963 110 R CB -0.501 29.800 30.300 0.002 0.000 0.858 110 R HN 0.395 nan 8.270 nan 0.000 0.435 111 G N 0.924 109.726 108.800 0.004 0.000 2.440 111 G HA2 -0.268 3.693 3.960 0.001 0.000 0.218 111 G HA3 -0.268 3.693 3.960 0.001 0.000 0.218 111 G C 1.367 176.250 174.900 -0.028 0.000 1.154 111 G CA 0.465 45.571 45.100 0.010 0.000 0.767 111 G HN 0.238 nan 8.290 nan 0.000 0.552 112 R N 0.148 120.655 120.500 0.013 0.000 2.081 112 R HA -0.056 4.284 4.340 0.001 0.000 0.235 112 R C 2.389 178.655 176.300 -0.057 0.000 1.131 112 R CA 1.281 57.393 56.100 0.020 0.000 0.960 112 R CB -0.325 30.001 30.300 0.044 0.000 0.856 112 R HN 0.260 nan 8.270 nan 0.000 0.436 113 N N 0.043 118.673 118.700 -0.116 0.000 2.188 113 N HA -0.131 4.609 4.740 0.001 0.000 0.184 113 N C 1.652 176.992 175.510 -0.283 0.000 1.018 113 N CA 1.052 53.997 53.050 -0.175 0.000 0.858 113 N CB -0.429 37.936 38.487 -0.203 0.000 0.989 113 N HN 0.307 nan 8.380 nan 0.000 0.426 114 H N 0.524 119.327 119.070 -0.445 0.000 2.353 114 H HA 0.017 4.573 4.556 0.001 0.000 0.300 114 H C 2.122 177.022 175.328 -0.713 0.000 1.090 114 H CA 0.855 56.398 56.048 -0.841 0.000 1.327 114 H CB -0.159 28.493 29.762 -1.850 0.000 1.383 114 H HN 0.177 nan 8.280 nan 0.000 0.508 115 L N -0.387 120.656 121.223 -0.300 0.000 2.056 115 L HA -0.140 4.200 4.340 0.001 0.000 0.207 115 L C 2.724 179.661 176.870 0.112 0.000 1.078 115 L CA 0.488 55.346 54.840 0.029 0.000 0.749 115 L CB -0.293 41.849 42.059 0.139 0.000 0.901 115 L HN 0.030 nan 8.230 nan 0.000 0.433 116 V N -0.022 119.912 119.914 0.034 0.000 2.287 116 V HA -0.320 3.801 4.120 0.001 0.000 0.248 116 V C 2.382 178.519 176.094 0.072 0.000 1.053 116 V CA 1.888 64.217 62.300 0.049 0.000 1.027 116 V CB -0.416 31.412 31.823 0.008 0.000 0.646 116 V HN 0.338 nan 8.190 nan 0.000 0.447 117 L N -0.774 120.475 121.223 0.043 0.000 2.056 117 L HA -0.169 4.171 4.340 0.001 0.000 0.207 117 L C 2.246 179.243 176.870 0.212 0.000 1.078 117 L CA 2.057 56.949 54.840 0.086 0.000 0.749 117 L CB -1.018 41.064 42.059 0.038 0.000 0.901 117 L HN 0.459 nan 8.230 nan 0.000 0.433 118 Y N 0.534 120.930 120.300 0.160 0.000 2.128 118 Y HA -0.285 4.266 4.550 0.001 0.000 0.284 118 Y C 2.708 178.786 175.900 0.297 0.000 1.154 118 Y CA 2.114 60.397 58.100 0.305 0.000 1.149 118 Y CB -0.161 38.526 38.460 0.378 0.000 0.976 118 Y HN 0.159 nan 8.280 nan 0.000 0.505 119 R N -0.237 120.420 120.500 0.263 0.000 2.096 119 R HA -0.189 4.152 4.340 0.001 0.000 0.235 119 R C 2.312 178.656 176.300 0.072 0.000 1.127 119 R CA 1.785 57.972 56.100 0.144 0.000 0.968 119 R CB -0.373 30.020 30.300 0.155 0.000 0.861 119 R HN 0.518 nan 8.270 nan 0.000 0.440 120 Q N 0.537 120.385 119.800 0.080 0.000 2.050 120 Q HA -0.147 4.194 4.340 0.001 0.000 0.202 120 Q C 2.222 178.236 176.000 0.024 0.000 0.980 120 Q CA 1.361 57.191 55.803 0.046 0.000 0.840 120 Q CB -0.149 28.616 28.738 0.045 0.000 0.898 120 Q HN 0.335 nan 8.270 nan 0.000 0.424 121 L N 0.360 121.612 121.223 0.048 0.000 2.083 121 L HA -0.190 4.151 4.340 0.001 0.000 0.209 121 L C 2.396 179.197 176.870 -0.116 0.000 1.083 121 L CA 0.707 55.532 54.840 -0.024 0.000 0.752 121 L CB -0.367 41.732 42.059 0.067 0.000 0.899 121 L HN 0.287 nan 8.230 nan 0.000 0.433 122 L N -0.382 120.836 121.223 -0.008 0.000 2.017 122 L HA -0.243 4.097 4.340 0.001 0.000 0.208 122 L C 2.530 179.365 176.870 -0.058 0.000 1.073 122 L CA 1.221 56.042 54.840 -0.033 0.000 0.745 122 L CB -0.109 41.931 42.059 -0.033 0.000 0.894 122 L HN 0.211 nan 8.230 nan 0.000 0.432 123 L N 0.285 121.490 121.223 -0.030 0.000 2.012 123 L HA -0.164 4.177 4.340 0.001 0.000 0.210 123 L C 2.584 179.437 176.870 -0.029 0.000 1.073 123 L CA 2.132 56.960 54.840 -0.020 0.000 0.748 123 L CB -0.949 41.106 42.059 -0.006 0.000 0.891 123 L HN 0.275 nan 8.230 nan 0.000 0.431 124 A N -0.234 122.558 122.820 -0.046 0.000 1.883 124 A HA 0.050 4.370 4.320 0.001 0.000 0.217 124 A C 1.702 179.245 177.584 -0.068 0.000 1.186 124 A CA 1.164 53.169 52.037 -0.052 0.000 0.624 124 A CB -1.777 17.185 19.000 -0.063 0.000 0.822 124 A HN 0.543 nan 8.150 nan 0.000 0.444 128 N N 1.371 120.084 118.700 0.023 0.000 2.270 128 N HA -0.002 4.738 4.740 0.001 0.000 0.181 128 N C 1.465 176.999 175.510 0.039 0.000 1.016 128 N CA 1.463 54.520 53.050 0.012 0.000 0.870 128 N CB -0.121 38.357 38.487 -0.014 0.000 0.979 128 N HN 0.325 nan 8.380 nan 0.000 0.431 129 A N 0.481 123.351 122.820 0.084 0.000 1.968 129 A HA 0.096 4.417 4.320 0.001 0.000 0.217 129 A C 2.326 180.023 177.584 0.189 0.000 1.169 129 A CA 1.579 53.702 52.037 0.144 0.000 0.638 129 A CB -1.009 18.093 19.000 0.170 0.000 0.812 129 A HN 0.328 nan 8.150 nan 0.000 0.446 130 G N -0.315 108.591 108.800 0.176 0.000 2.422 130 G HA2 -0.087 3.874 3.960 0.001 0.000 0.218 130 G HA3 -0.087 3.874 3.960 0.001 0.000 0.218 130 G C 1.203 176.063 174.900 -0.067 0.000 1.146 130 G CA 0.278 45.344 45.100 -0.056 0.000 0.769 130 G HN 0.518 nan 8.290 nan 0.000 0.547 131 R N 0.000 120.489 120.500 -0.018 0.000 2.786 131 R HA 0.000 4.340 4.340 0.001 0.000 0.208 131 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 131 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535