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_Q DATA FIRST_RESID 1 DATA SEQUENCE PLRLGGNGQL QYWPFSSSDL YNWKNNNPSF SEDPGKLTAL IESVLTTHQP DATA SEQUENCE TWDDCQQLLG TLLTGEEKQR VLLEARKAVR XXXXXXTQLP 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 0.000 176.747 177.300 -0.922 0.000 1.155 1 P CA 0.000 62.291 63.100 -1.348 0.000 0.800 1 P CB 0.000 30.432 31.700 -2.113 0.000 0.726 2 L N 1.707 122.707 121.223 -0.371 0.000 2.334 2 L HA 0.833 5.173 4.340 0.000 0.000 0.273 2 L C 0.448 177.404 176.870 0.143 0.000 1.013 2 L CA -0.732 54.065 54.840 -0.071 0.000 0.816 2 L CB 1.854 43.853 42.059 -0.100 0.000 1.278 2 L HN 0.479 nan 8.230 nan 0.000 0.431 3 R N 1.631 122.262 120.500 0.220 0.000 2.774 3 R HA 0.591 4.931 4.340 0.000 0.000 0.272 3 R C -1.436 174.924 176.300 0.101 0.000 1.000 3 R CA -1.099 55.099 56.100 0.164 0.000 0.906 3 R CB 1.475 31.871 30.300 0.160 0.000 1.227 3 R HN 0.289 nan 8.270 nan 0.000 0.468 4 L N 2.116 123.379 121.223 0.066 0.000 2.500 4 L HA 0.317 4.657 4.340 0.000 0.000 0.272 4 L C 0.359 177.249 176.870 0.033 0.000 1.149 4 L CA 0.885 55.756 54.840 0.051 0.000 0.897 4 L CB 0.711 42.791 42.059 0.036 0.000 1.178 4 L HN 0.856 nan 8.230 nan 0.000 0.473 5 G N 3.084 111.909 108.800 0.042 0.000 2.563 5 G HA2 0.389 4.349 3.960 0.000 0.000 0.283 5 G HA3 0.389 4.349 3.960 0.000 0.000 0.283 5 G C 0.506 175.415 174.900 0.015 0.000 1.309 5 G CA -0.284 44.831 45.100 0.024 0.000 1.022 5 G HN 0.896 nan 8.290 nan 0.000 0.501 6 G N -0.356 108.448 108.800 0.006 0.000 3.530 6 G HA2 0.328 4.288 3.960 0.000 0.000 0.269 6 G HA3 0.328 4.288 3.960 0.000 0.000 0.269 6 G C 0.428 175.333 174.900 0.008 0.000 1.314 6 G CA 0.147 45.248 45.100 0.003 0.000 1.441 6 G HN 0.720 nan 8.290 nan 0.000 0.595 7 N N -2.168 116.541 118.700 0.015 0.000 2.240 7 N HA 0.034 4.774 4.740 0.000 0.000 0.219 7 N C 1.118 176.642 175.510 0.022 0.000 1.407 7 N CA 0.177 53.237 53.050 0.017 0.000 1.137 7 N CB -0.705 37.792 38.487 0.017 0.000 1.202 7 N HN 0.496 nan 8.380 nan 0.000 0.581 8 G N 0.097 108.912 108.800 0.025 0.000 2.175 8 G HA2 -0.332 3.628 3.960 0.000 0.000 0.265 8 G HA3 -0.332 3.628 3.960 0.000 0.000 0.265 8 G C -0.461 174.466 174.900 0.045 0.000 0.979 8 G CA 0.601 45.720 45.100 0.032 0.000 0.663 8 G HN 0.426 nan 8.290 nan 0.000 0.533 9 Q N -0.372 119.458 119.800 0.051 0.000 2.278 9 Q HA 0.560 4.900 4.340 0.000 0.000 0.257 9 Q C 0.302 176.364 176.000 0.104 0.000 0.928 9 Q CA -0.855 54.991 55.803 0.072 0.000 0.932 9 Q CB 1.472 30.247 28.738 0.062 0.000 1.221 9 Q HN 0.231 nan 8.270 nan 0.000 0.434 10 L N 2.714 124.027 121.223 0.150 0.000 2.462 10 L HA 0.049 4.389 4.340 0.000 0.000 0.272 10 L C 0.369 177.397 176.870 0.264 0.000 1.166 10 L CA 0.902 55.872 54.840 0.217 0.000 0.880 10 L CB 0.334 42.591 42.059 0.330 0.000 1.142 10 L HN 0.520 nan 8.230 nan 0.000 0.473 11 Q N 3.134 123.062 119.800 0.213 0.000 2.337 11 Q HA 0.289 4.629 4.340 0.000 0.000 0.266 11 Q C -1.767 174.389 176.000 0.260 0.000 1.023 11 Q CA -0.768 55.171 55.803 0.226 0.000 0.829 11 Q CB 1.688 30.508 28.738 0.135 0.000 1.306 11 Q HN 0.560 nan 8.270 nan 0.000 0.449 12 Y N 3.818 124.212 120.300 0.155 0.000 2.387 12 Y HA 0.598 5.148 4.550 -0.000 0.000 0.336 12 Y C -1.593 174.479 175.900 0.287 0.000 1.067 12 Y CA -0.533 57.619 58.100 0.087 0.000 1.114 12 Y CB 1.033 39.457 38.460 -0.059 0.000 1.208 12 Y HN 0.742 nan 8.280 nan 0.000 0.458 13 W N 7.777 128.523 121.300 -0.922 0.000 3.372 13 W HA 0.682 5.342 4.660 0.000 0.000 0.315 13 W C -3.369 172.605 176.519 -0.907 0.000 1.223 13 W CA -2.344 54.607 57.345 -0.657 0.000 1.202 13 W CB 0.997 30.290 29.460 -0.278 0.000 1.367 13 W HN 0.416 nan 8.180 nan 0.000 0.531 14 P HA 0.209 nan 4.420 nan 0.000 0.277 14 P C -0.502 176.535 177.300 -0.438 0.000 1.240 14 P CA 0.044 62.863 63.100 -0.468 0.000 0.798 14 P CB 0.907 32.585 31.700 -0.037 0.000 0.979 15 F N 0.686 120.424 119.950 -0.353 0.000 2.623 15 F HA -0.077 4.450 4.527 0.000 0.000 0.383 15 F C 1.903 177.616 175.800 -0.146 0.000 1.077 15 F CA 0.227 58.077 58.000 -0.251 0.000 1.268 15 F CB 0.162 39.039 39.000 -0.204 0.000 1.053 15 F HN 0.271 nan 8.300 nan 0.000 0.571 16 S N 2.783 118.563 115.700 0.134 0.000 2.544 16 S HA -0.029 4.441 4.470 0.000 0.000 0.290 16 S C 1.381 175.928 174.600 -0.089 0.000 1.276 16 S CA -0.257 57.969 58.200 0.044 0.000 1.075 16 S CB 0.899 64.129 63.200 0.050 0.000 0.849 16 S HN 0.823 nan 8.310 nan 0.000 0.494 17 S N 4.199 119.848 115.700 -0.085 0.000 2.370 17 S HA -0.189 4.281 4.470 0.000 0.000 0.226 17 S C 2.107 176.574 174.600 -0.222 0.000 1.033 17 S CA 1.708 59.792 58.200 -0.194 0.000 1.011 17 S CB -1.395 61.781 63.200 -0.040 0.000 0.852 17 S HN 1.183 nan 8.310 nan 0.000 0.457 18 S N 2.125 117.761 115.700 -0.106 0.000 2.359 18 S HA -0.208 4.262 4.470 0.000 0.000 0.224 18 S C 1.652 176.063 174.600 -0.316 0.000 1.035 18 S CA 1.351 59.487 58.200 -0.107 0.000 1.018 18 S CB -1.062 62.099 63.200 -0.065 0.000 0.876 18 S HN 0.542 nan 8.310 nan 0.000 0.448 19 D N 1.858 121.963 120.400 -0.492 0.000 2.106 19 D HA -0.075 4.565 4.640 0.000 0.000 0.191 19 D C 2.067 177.480 176.300 -1.478 0.000 0.997 19 D CA 1.410 54.763 54.000 -1.078 0.000 0.834 19 D CB -0.426 39.707 40.800 -1.110 0.000 0.956 19 D HN 0.369 nan 8.370 nan 0.000 0.448 20 L N -0.234 120.393 121.223 -0.994 0.000 1.970 20 L HA -0.229 4.111 4.340 0.000 0.000 0.212 20 L C 2.686 179.358 176.870 -0.330 0.000 1.071 20 L CA 1.363 55.833 54.840 -0.616 0.000 0.751 20 L CB -0.661 41.031 42.059 -0.613 0.000 0.889 20 L HN 0.157 nan 8.230 nan 0.000 0.432 21 Y N -0.364 119.808 120.300 -0.213 0.000 2.242 21 Y HA -0.211 4.339 4.550 0.000 0.000 0.291 21 Y C 2.627 178.459 175.900 -0.112 0.000 1.137 21 Y CA 0.645 58.675 58.100 -0.118 0.000 1.181 21 Y CB -0.294 38.109 38.460 -0.096 0.000 0.989 21 Y HN 0.291 nan 8.280 nan 0.000 0.527 22 N N -0.517 118.137 118.700 -0.076 0.000 2.149 22 N HA -0.209 4.531 4.740 0.000 0.000 0.188 22 N C 1.377 176.901 175.510 0.024 0.000 1.019 22 N CA 1.287 54.286 53.050 -0.085 0.000 0.857 22 N CB -0.475 37.888 38.487 -0.207 0.000 0.997 22 N HN 0.443 nan 8.380 nan 0.000 0.426 23 W N 1.954 123.236 121.300 -0.031 0.000 2.436 23 W HA 0.057 4.717 4.660 -0.000 0.000 0.284 23 W C 2.242 178.747 176.519 -0.023 0.000 1.225 23 W CA 0.245 57.560 57.345 -0.050 0.000 1.271 23 W CB -0.648 28.739 29.460 -0.121 0.000 1.114 23 W HN 0.141 nan 8.180 nan 0.000 0.559 24 K N 0.746 121.273 120.400 0.211 0.000 1.980 24 K HA -0.139 4.181 4.320 0.000 0.000 0.208 24 K C 1.439 178.104 176.600 0.109 0.000 1.043 24 K CA 1.296 57.670 56.287 0.144 0.000 0.938 24 K CB -0.514 32.076 32.500 0.150 0.000 0.724 24 K HN -0.081 nan 8.250 nan 0.000 0.438 25 N N 1.585 120.342 118.700 0.096 0.000 2.588 25 N HA -0.130 4.610 4.740 0.000 0.000 0.190 25 N C 0.902 176.447 175.510 0.059 0.000 1.094 25 N CA 0.744 53.830 53.050 0.060 0.000 0.921 25 N CB -0.187 38.324 38.487 0.040 0.000 0.959 25 N HN 0.309 nan 8.380 nan 0.000 0.448 26 N N 0.175 118.924 118.700 0.082 0.000 2.184 26 N HA 0.105 4.845 4.740 0.000 0.000 0.206 26 N C -0.733 174.822 175.510 0.076 0.000 1.151 26 N CA 0.035 53.132 53.050 0.078 0.000 0.878 26 N CB 0.663 39.210 38.487 0.100 0.000 1.014 26 N HN 0.200 nan 8.380 nan 0.000 0.512 27 N N 1.039 119.785 118.700 0.078 0.000 2.262 27 N HA 0.372 5.112 4.740 0.000 0.000 0.295 27 N C -2.739 172.804 175.510 0.054 0.000 1.161 27 N CA -0.937 52.150 53.050 0.062 0.000 0.767 27 N CB 2.606 41.131 38.487 0.064 0.000 1.499 27 N HN -0.027 nan 8.380 nan 0.000 0.476 28 P HA 0.050 nan 4.420 nan 0.000 0.274 28 P C 0.121 177.453 177.300 0.054 0.000 1.231 28 P CA -0.188 62.934 63.100 0.037 0.000 0.790 28 P CB 0.498 32.210 31.700 0.019 0.000 0.951 29 S N 1.789 117.524 115.700 0.057 0.000 2.563 29 S HA -0.081 4.389 4.470 0.000 0.000 0.269 29 S C 1.115 175.788 174.600 0.122 0.000 1.364 29 S CA -0.290 57.964 58.200 0.091 0.000 1.010 29 S CB -0.254 62.992 63.200 0.077 0.000 0.877 29 S HN 0.380 nan 8.310 nan 0.000 0.549 30 F N 2.324 122.271 119.950 -0.005 0.000 2.065 30 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 30 F C 2.608 178.402 175.800 -0.010 0.000 1.112 30 F CA 2.199 60.192 58.000 -0.011 0.000 1.212 30 F CB -1.241 37.752 39.000 -0.013 0.000 0.975 30 F HN 0.704 nan 8.300 nan 0.000 0.476 31 S N 0.046 115.756 115.700 0.017 0.000 2.363 31 S HA -0.275 4.195 4.470 0.000 0.000 0.218 31 S C 1.867 176.407 174.600 -0.101 0.000 1.035 31 S CA 1.653 59.806 58.200 -0.078 0.000 1.043 31 S CB -0.658 62.549 63.200 0.012 0.000 0.986 31 S HN 0.455 nan 8.310 nan 0.000 0.423 32 E N 0.545 120.720 120.200 -0.041 0.000 2.108 32 E HA -0.175 4.175 4.350 0.000 0.000 0.203 32 E C 0.155 176.718 176.600 -0.062 0.000 1.022 32 E CA 1.445 57.822 56.400 -0.038 0.000 0.823 32 E CB 0.087 29.782 29.700 -0.009 0.000 0.744 32 E HN 0.264 nan 8.360 nan 0.000 0.456 33 D N -2.669 117.686 120.400 -0.075 0.000 2.452 33 D HA 0.069 4.709 4.640 0.000 0.000 0.226 33 D C -2.321 173.898 176.300 -0.135 0.000 1.366 33 D CA -1.517 52.423 54.000 -0.101 0.000 0.986 33 D CB 1.402 42.171 40.800 -0.053 0.000 1.420 33 D HN -0.232 nan 8.370 nan 0.000 0.583 34 P HA 0.090 nan 4.420 nan 0.000 0.227 34 P C 1.356 178.608 177.300 -0.079 0.000 1.161 34 P CA 0.377 63.244 63.100 -0.388 0.000 0.788 34 P CB 0.409 31.578 31.700 -0.886 0.000 0.822 35 G N 1.097 109.851 108.800 -0.076 0.000 2.422 35 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 35 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 35 G C 1.599 176.498 174.900 -0.001 0.000 1.146 35 G CA 0.685 45.769 45.100 -0.026 0.000 0.769 35 G HN 0.172 nan 8.290 nan 0.000 0.547 36 K N 0.630 121.030 120.400 -0.000 0.000 1.963 36 K HA 0.093 4.413 4.320 0.000 0.000 0.216 36 K C 2.380 178.989 176.600 0.015 0.000 1.045 36 K CA 0.431 56.722 56.287 0.006 0.000 0.954 36 K CB -1.313 31.192 32.500 0.009 0.000 0.732 36 K HN 0.267 nan 8.250 nan 0.000 0.442 37 L N 1.840 123.095 121.223 0.053 0.000 2.563 37 L HA -0.192 4.148 4.340 0.000 0.000 0.230 37 L C 1.887 178.784 176.870 0.046 0.000 1.162 37 L CA 1.019 55.894 54.840 0.058 0.000 0.812 37 L CB -0.623 41.529 42.059 0.156 0.000 0.935 37 L HN 0.322 nan 8.230 nan 0.000 0.451 38 T N -1.088 113.508 114.554 0.069 0.000 2.983 38 T HA 0.072 4.422 4.350 0.000 0.000 0.250 38 T C 2.035 176.727 174.700 -0.012 0.000 1.037 38 T CA 0.769 62.899 62.100 0.050 0.000 1.142 38 T CB 0.119 69.045 68.868 0.096 0.000 0.876 38 T HN 0.414 nan 8.240 nan 0.000 0.455 39 A N 1.642 124.452 122.820 -0.017 0.000 1.892 39 A HA -0.077 4.243 4.320 0.000 0.000 0.218 39 A C 2.252 179.786 177.584 -0.082 0.000 1.188 39 A CA 1.575 53.590 52.037 -0.037 0.000 0.631 39 A CB -1.006 17.978 19.000 -0.027 0.000 0.822 39 A HN 0.459 nan 8.150 nan 0.000 0.447 40 L N -0.541 120.608 121.223 -0.123 0.000 2.017 40 L HA -0.138 4.202 4.340 0.000 0.000 0.208 40 L C 2.412 179.091 176.870 -0.319 0.000 1.073 40 L CA 1.702 56.391 54.840 -0.251 0.000 0.745 40 L CB -0.213 41.663 42.059 -0.306 0.000 0.894 40 L HN 0.461 nan 8.230 nan 0.000 0.432 41 I N -0.553 119.875 120.570 -0.237 0.000 2.202 41 I HA -0.280 3.890 4.170 0.000 0.000 0.242 41 I C 2.520 178.552 176.117 -0.141 0.000 1.091 41 I CA 1.414 62.578 61.300 -0.227 0.000 1.368 41 I CB -0.493 37.410 38.000 -0.162 0.000 1.058 41 I HN 0.388 nan 8.210 nan 0.000 0.410 42 E N 0.516 120.665 120.200 -0.084 0.000 2.187 42 E HA -0.275 4.075 4.350 0.000 0.000 0.199 42 E C 2.233 178.808 176.600 -0.042 0.000 1.004 42 E CA 1.693 58.068 56.400 -0.042 0.000 0.813 42 E CB 0.067 29.753 29.700 -0.024 0.000 0.736 42 E HN 0.322 nan 8.360 nan 0.000 0.468 43 S N -0.801 114.852 115.700 -0.079 0.000 2.348 43 S HA -0.080 4.390 4.470 0.000 0.000 0.219 43 S C 1.985 176.569 174.600 -0.026 0.000 1.033 43 S CA 0.801 58.972 58.200 -0.049 0.000 0.974 43 S CB -0.046 63.113 63.200 -0.068 0.000 0.868 43 S HN 0.174 nan 8.310 nan 0.000 0.459 44 V N 2.528 122.356 119.914 -0.144 0.000 2.324 44 V HA -0.190 3.930 4.120 0.000 0.000 0.250 44 V C 2.224 178.357 176.094 0.066 0.000 1.060 44 V CA 1.655 63.893 62.300 -0.104 0.000 1.042 44 V CB -0.633 30.889 31.823 -0.502 0.000 0.650 44 V HN 0.480 nan 8.190 nan 0.000 0.450 45 L N -0.686 120.547 121.223 0.017 0.000 2.275 45 L HA -0.141 4.199 4.340 0.000 0.000 0.215 45 L C 2.328 179.246 176.870 0.079 0.000 1.119 45 L CA 1.592 56.471 54.840 0.064 0.000 0.790 45 L CB -0.589 41.503 42.059 0.055 0.000 0.919 45 L HN 0.418 nan 8.230 nan 0.000 0.443 46 T N -1.988 112.609 114.554 0.073 0.000 3.004 46 T HA -0.079 4.271 4.350 0.000 0.000 0.243 46 T C 1.921 176.675 174.700 0.089 0.000 1.020 46 T CA 1.253 63.395 62.100 0.071 0.000 1.145 46 T CB -0.059 68.839 68.868 0.051 0.000 0.876 46 T HN 0.455 nan 8.240 nan 0.000 0.449 47 T N 1.057 115.684 114.554 0.123 0.000 2.607 47 T HA -0.216 4.134 4.350 0.000 0.000 0.267 47 T C 1.617 176.362 174.700 0.076 0.000 1.049 47 T CA 1.633 63.802 62.100 0.115 0.000 1.162 47 T CB -0.728 68.253 68.868 0.189 0.000 0.863 47 T HN 0.414 nan 8.240 nan 0.000 0.424 48 H N 1.312 120.432 119.070 0.083 0.000 2.539 48 H HA 0.359 4.915 4.556 0.000 0.000 0.267 48 H C 0.655 175.924 175.328 -0.098 0.000 0.982 48 H CA -0.039 56.020 56.048 0.019 0.000 1.146 48 H CB -0.333 29.462 29.762 0.055 0.000 1.382 48 H HN 0.467 nan 8.280 nan 0.000 0.577 49 Q N 0.564 120.402 119.800 0.064 0.000 2.417 49 Q HA -0.145 4.195 4.340 0.000 0.000 0.350 49 Q C -2.362 173.605 176.000 -0.054 0.000 1.364 49 Q CA -0.059 55.753 55.803 0.015 0.000 1.024 49 Q CB -0.911 27.835 28.738 0.014 0.000 1.235 49 Q HN 0.442 nan 8.270 nan 0.000 0.388 50 P HA 0.024 nan 4.420 nan 0.000 0.275 50 P C 0.447 177.726 177.300 -0.036 0.000 1.228 50 P CA 0.088 63.113 63.100 -0.126 0.000 0.786 50 P CB 0.877 32.558 31.700 -0.031 0.000 0.927 51 T N -0.933 113.600 114.554 -0.035 0.000 2.715 51 T HA 0.005 4.355 4.350 0.000 0.000 0.320 51 T C 0.950 175.678 174.700 0.047 0.000 1.046 51 T CA -0.254 61.875 62.100 0.049 0.000 0.983 51 T CB -0.120 68.783 68.868 0.058 0.000 1.183 51 T HN 0.491 nan 8.240 nan 0.000 0.522 52 W N 0.500 121.722 121.300 -0.130 0.000 2.380 52 W HA -0.041 4.619 4.660 -0.000 0.000 0.317 52 W C 2.073 178.466 176.519 -0.209 0.000 1.196 52 W CA 1.762 58.911 57.345 -0.325 0.000 1.307 52 W CB -0.485 28.683 29.460 -0.486 0.000 1.157 52 W HN 0.714 nan 8.180 nan 0.000 0.483 53 D N 0.250 120.749 120.400 0.165 0.000 2.149 53 D HA -0.206 4.434 4.640 0.000 0.000 0.198 53 D C 1.550 177.794 176.300 -0.095 0.000 0.990 53 D CA 1.807 55.824 54.000 0.028 0.000 0.839 53 D CB -0.498 40.404 40.800 0.170 0.000 0.948 53 D HN 0.215 nan 8.370 nan 0.000 0.460 54 D N 0.101 120.481 120.400 -0.033 0.000 2.149 54 D HA -0.123 4.517 4.640 0.000 0.000 0.198 54 D C 2.183 178.512 176.300 0.047 0.000 0.990 54 D CA 0.540 54.538 54.000 -0.003 0.000 0.839 54 D CB -0.402 40.319 40.800 -0.132 0.000 0.948 54 D HN 0.241 nan 8.370 nan 0.000 0.460 55 C N 0.872 120.105 119.300 -0.111 0.000 2.440 55 C HA -0.069 4.391 4.460 0.000 0.000 0.278 55 C C 2.440 177.304 174.990 -0.209 0.000 1.295 55 C CA 0.297 59.242 59.018 -0.121 0.000 1.738 55 C CB -0.541 27.127 27.740 -0.121 0.000 1.987 55 C HN 0.361 nan 8.230 nan 0.000 0.492 56 Q N 0.339 119.906 119.800 -0.388 0.000 2.297 56 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 56 Q C 1.860 177.764 176.000 -0.161 0.000 0.962 56 Q CA 0.983 56.585 55.803 -0.335 0.000 0.879 56 Q CB -0.537 27.913 28.738 -0.481 0.000 0.947 56 Q HN 0.739 nan 8.270 nan 0.000 0.462 57 Q N 0.117 119.862 119.800 -0.092 0.000 2.096 57 Q HA 0.030 4.370 4.340 0.000 0.000 0.197 57 Q C 2.117 178.076 176.000 -0.067 0.000 0.964 57 Q CA 0.200 55.983 55.803 -0.033 0.000 0.838 57 Q CB 0.158 28.933 28.738 0.061 0.000 0.906 57 Q HN 0.301 nan 8.270 nan 0.000 0.444 58 L N 0.500 121.693 121.223 -0.050 0.000 1.956 58 L HA -0.276 4.064 4.340 0.000 0.000 0.216 58 L C 2.306 179.098 176.870 -0.129 0.000 1.073 58 L CA 1.502 56.254 54.840 -0.146 0.000 0.762 58 L CB -0.408 41.591 42.059 -0.099 0.000 0.889 58 L HN 0.373 nan 8.230 nan 0.000 0.433 59 L N -1.081 120.073 121.223 -0.115 0.000 2.056 59 L HA -0.140 4.200 4.340 0.000 0.000 0.207 59 L C 2.610 179.420 176.870 -0.100 0.000 1.078 59 L CA 1.191 55.958 54.840 -0.122 0.000 0.749 59 L CB -1.131 40.857 42.059 -0.119 0.000 0.901 59 L HN 0.387 nan 8.230 nan 0.000 0.433 60 G N -0.224 108.525 108.800 -0.084 0.000 2.491 60 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 60 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 60 G C 1.534 176.415 174.900 -0.033 0.000 1.180 60 G CA 1.482 46.551 45.100 -0.052 0.000 0.774 60 G HN 0.334 nan 8.290 nan 0.000 0.562 61 T N 0.733 115.259 114.554 -0.048 0.000 2.951 61 T HA 0.123 4.473 4.350 0.000 0.000 0.268 61 T C 2.232 176.937 174.700 0.008 0.000 1.073 61 T CA 0.613 62.702 62.100 -0.017 0.000 1.134 61 T CB 0.037 68.830 68.868 -0.124 0.000 0.884 61 T HN 0.141 nan 8.240 nan 0.000 0.479 62 L N -0.586 120.617 121.223 -0.032 0.000 2.470 62 L HA 0.373 4.713 4.340 0.000 0.000 0.219 62 L C 0.558 177.412 176.870 -0.026 0.000 1.071 62 L CA 0.285 55.115 54.840 -0.017 0.000 0.850 62 L CB 0.180 42.208 42.059 -0.051 0.000 1.040 62 L HN 0.163 nan 8.230 nan 0.000 0.475 63 L N -0.769 120.414 121.223 -0.068 0.000 2.331 63 L HA 0.394 4.734 4.340 0.000 0.000 0.268 63 L C 0.361 177.215 176.870 -0.027 0.000 1.015 63 L CA -0.590 54.202 54.840 -0.081 0.000 0.807 63 L CB 1.725 43.668 42.059 -0.193 0.000 1.293 63 L HN 0.011 nan 8.230 nan 0.000 0.451 64 T N -2.643 111.909 114.554 -0.004 0.000 2.928 64 T HA 0.301 4.651 4.350 0.000 0.000 0.284 64 T C 1.253 175.954 174.700 0.001 0.000 1.008 64 T CA -0.096 62.011 62.100 0.012 0.000 1.057 64 T CB 1.618 70.506 68.868 0.033 0.000 1.018 64 T HN 0.733 nan 8.240 nan 0.000 0.493 65 G N 1.415 110.218 108.800 0.005 0.000 2.663 65 G HA2 -0.316 3.644 3.960 0.000 0.000 0.222 65 G HA3 -0.316 3.644 3.960 0.000 0.000 0.222 65 G C 1.188 176.094 174.900 0.009 0.000 1.146 65 G CA 1.422 46.525 45.100 0.005 0.000 0.764 65 G HN 0.900 nan 8.290 nan 0.000 0.608 66 E N 0.137 120.348 120.200 0.019 0.000 2.072 66 E HA -0.055 4.295 4.350 0.000 0.000 0.191 66 E C 2.528 179.148 176.600 0.033 0.000 0.985 66 E CA 0.966 57.383 56.400 0.028 0.000 0.801 66 E CB -0.106 29.614 29.700 0.034 0.000 0.750 66 E HN 0.619 nan 8.360 nan 0.000 0.452 67 E N 0.747 120.969 120.200 0.038 0.000 2.118 67 E HA -0.219 4.131 4.350 0.000 0.000 0.195 67 E C 2.082 178.648 176.600 -0.056 0.000 0.992 67 E CA 1.096 57.525 56.400 0.048 0.000 0.804 67 E CB -0.034 29.707 29.700 0.069 0.000 0.741 67 E HN 0.119 nan 8.360 nan 0.000 0.458 68 K N 1.072 121.428 120.400 -0.073 0.000 2.262 68 K HA -0.105 4.215 4.320 0.000 0.000 0.200 68 K C 2.063 178.645 176.600 -0.031 0.000 1.049 68 K CA 0.683 56.915 56.287 -0.092 0.000 0.979 68 K CB 0.093 32.540 32.500 -0.089 0.000 0.773 68 K HN 0.022 nan 8.250 nan 0.000 0.474 69 Q N 1.069 120.867 119.800 -0.004 0.000 2.181 69 Q HA -0.178 4.162 4.340 0.000 0.000 0.205 69 Q C 2.228 178.237 176.000 0.015 0.000 0.980 69 Q CA 1.430 57.243 55.803 0.017 0.000 0.862 69 Q CB 0.057 28.808 28.738 0.022 0.000 0.905 69 Q HN 0.318 nan 8.270 nan 0.000 0.429 70 R N -0.683 119.825 120.500 0.013 0.000 2.075 70 R HA -0.061 4.279 4.340 0.000 0.000 0.226 70 R C 2.201 178.500 176.300 -0.002 0.000 1.114 70 R CA 1.045 57.157 56.100 0.021 0.000 0.972 70 R CB 0.001 30.335 30.300 0.057 0.000 0.869 70 R HN 0.162 nan 8.270 nan 0.000 0.437 71 V N 1.704 121.602 119.914 -0.027 0.000 2.287 71 V HA -0.280 3.840 4.120 0.000 0.000 0.248 71 V C 2.434 178.474 176.094 -0.090 0.000 1.053 71 V CA 1.703 63.961 62.300 -0.070 0.000 1.027 71 V CB -0.399 31.333 31.823 -0.152 0.000 0.646 71 V HN 0.343 nan 8.190 nan 0.000 0.447 72 L N -0.993 120.213 121.223 -0.028 0.000 1.989 72 L HA -0.233 4.107 4.340 0.000 0.000 0.211 72 L C 2.462 179.295 176.870 -0.062 0.000 1.071 72 L CA 1.762 56.624 54.840 0.036 0.000 0.749 72 L CB -0.557 41.595 42.059 0.154 0.000 0.890 72 L HN 0.309 nan 8.230 nan 0.000 0.431 73 L N -0.715 120.493 121.223 -0.024 0.000 2.017 73 L HA -0.204 4.136 4.340 0.000 0.000 0.208 73 L C 2.769 179.586 176.870 -0.087 0.000 1.073 73 L CA 1.088 55.908 54.840 -0.033 0.000 0.745 73 L CB -0.505 41.553 42.059 -0.002 0.000 0.894 73 L HN 0.302 nan 8.230 nan 0.000 0.432 74 E N 0.049 120.197 120.200 -0.087 0.000 2.171 74 E HA -0.236 4.114 4.350 0.000 0.000 0.197 74 E C 2.113 178.601 176.600 -0.187 0.000 0.997 74 E CA 1.323 57.663 56.400 -0.100 0.000 0.810 74 E CB -0.135 29.530 29.700 -0.059 0.000 0.738 74 E HN 0.493 nan 8.360 nan 0.000 0.467 75 A N 1.304 123.927 122.820 -0.327 0.000 1.835 75 A HA -0.188 4.132 4.320 0.000 0.000 0.215 75 A C 2.134 179.416 177.584 -0.504 0.000 1.199 75 A CA 1.627 53.302 52.037 -0.604 0.000 0.615 75 A CB -0.601 17.590 19.000 -1.349 0.000 0.838 75 A HN 0.155 nan 8.150 nan 0.000 0.444 76 R N -0.226 120.021 120.500 -0.423 0.000 2.303 76 R HA -0.106 4.234 4.340 0.000 0.000 0.225 76 R C 1.946 178.193 176.300 -0.088 0.000 1.114 76 R CA 1.364 57.360 56.100 -0.173 0.000 1.007 76 R CB -0.209 30.079 30.300 -0.021 0.000 0.861 76 R HN 0.547 nan 8.270 nan 0.000 0.471 77 K N 0.259 120.598 120.400 -0.102 0.000 2.062 77 K HA 0.017 4.337 4.320 0.000 0.000 0.205 77 K C 1.446 178.013 176.600 -0.055 0.000 1.051 77 K CA 1.128 57.380 56.287 -0.059 0.000 0.941 77 K CB 0.131 32.599 32.500 -0.052 0.000 0.719 77 K HN 0.075 nan 8.250 nan 0.000 0.440 78 A N 1.534 124.304 122.820 -0.085 0.000 2.324 78 A HA 0.097 4.417 4.320 0.000 0.000 0.240 78 A C 0.054 177.614 177.584 -0.040 0.000 1.347 78 A CA 0.030 52.029 52.037 -0.063 0.000 1.036 78 A CB -0.282 18.668 19.000 -0.082 0.000 0.917 78 A HN -0.014 nan 8.150 nan 0.000 0.519 79 V N 1.350 121.252 119.914 -0.019 0.000 2.339 79 V HA 0.467 4.587 4.120 0.000 0.000 0.261 79 V C 1.036 177.143 176.094 0.021 0.000 1.058 79 V CA 0.323 62.634 62.300 0.018 0.000 0.897 79 V CB -0.078 31.774 31.823 0.049 0.000 1.052 79 V HN 0.771 nan 8.190 nan 0.000 0.480 88 Q N 0.013 119.826 119.800 0.023 0.000 2.163 88 Q HA 0.777 5.117 4.340 0.000 0.000 0.267 88 Q C 0.341 176.359 176.000 0.029 0.000 0.833 88 Q CA 0.369 56.187 55.803 0.025 0.000 1.033 88 Q CB -0.837 27.910 28.738 0.016 0.000 1.318 88 Q HN 2.511 nan 8.270 nan 0.000 0.396 89 L N 0.215 121.458 121.223 0.033 0.000 2.367 89 L HA 0.680 5.020 4.340 0.000 0.000 0.275 89 L C -0.523 176.371 176.870 0.041 0.000 1.129 89 L CA -0.934 53.926 54.840 0.033 0.000 0.839 89 L CB -0.077 42.001 42.059 0.032 0.000 1.133 89 L HN 0.216 nan 8.230 nan 0.000 0.453 90 P HA -0.274 nan 4.420 nan 0.000 0.222 90 P C 1.398 178.729 177.300 0.052 0.000 1.159 90 P CA 2.225 65.350 63.100 0.042 0.000 0.920 90 P CB 0.120 31.840 31.700 0.033 0.000 0.793 91 N N -0.287 118.442 118.700 0.049 0.000 2.171 91 N HA -0.156 4.584 4.740 0.000 0.000 0.184 91 N C 1.438 176.995 175.510 0.078 0.000 1.021 91 N CA 1.478 54.562 53.050 0.056 0.000 0.854 91 N CB -0.949 37.565 38.487 0.045 0.000 0.994 91 N HN 0.296 nan 8.380 nan 0.000 0.426 92 E N 0.340 120.586 120.200 0.078 0.000 2.371 92 E HA 0.058 4.408 4.350 0.000 0.000 0.194 92 E C 1.927 178.599 176.600 0.119 0.000 1.012 92 E CA 0.032 56.490 56.400 0.097 0.000 0.860 92 E CB 0.241 29.986 29.700 0.075 0.000 0.811 92 E HN 0.085 nan 8.360 nan 0.000 0.502 93 V N 1.882 121.860 119.914 0.107 0.000 2.343 93 V HA -0.246 3.874 4.120 0.000 0.000 0.247 93 V C 1.372 177.574 176.094 0.181 0.000 1.051 93 V CA 2.081 64.459 62.300 0.130 0.000 1.036 93 V CB -0.223 31.659 31.823 0.098 0.000 0.654 93 V HN 0.196 nan 8.190 nan 0.000 0.451 94 D N -0.106 120.382 120.400 0.146 0.000 2.249 94 D HA 0.044 4.684 4.640 0.000 0.000 0.205 94 D C 2.101 178.501 176.300 0.166 0.000 0.962 94 D CA 1.163 55.248 54.000 0.142 0.000 0.860 94 D CB -0.242 40.607 40.800 0.081 0.000 0.955 94 D HN 0.410 nan 8.370 nan 0.000 0.505 95 A N 0.339 123.271 122.820 0.186 0.000 2.067 95 A HA 0.120 4.440 4.320 0.000 0.000 0.219 95 A C 2.067 179.901 177.584 0.417 0.000 1.158 95 A CA 1.821 54.010 52.037 0.254 0.000 0.661 95 A CB -0.202 18.933 19.000 0.225 0.000 0.801 95 A HN 0.235 nan 8.150 nan 0.000 0.452 96 A N -2.484 120.570 122.820 0.390 0.000 1.944 96 A HA 0.518 4.838 4.320 0.000 0.000 0.207 96 A C 0.550 178.503 177.584 0.615 0.000 1.265 96 A CA 0.442 52.759 52.037 0.466 0.000 0.712 96 A CB 0.148 19.334 19.000 0.310 0.000 0.915 96 A HN 0.505 nan 8.150 nan 0.000 0.470 97 F N 1.936 122.085 119.950 0.332 0.000 2.622 97 F HA 0.395 4.921 4.527 -0.000 0.000 0.338 97 F C -2.680 173.301 175.800 0.303 0.000 1.334 97 F CA -2.695 55.487 58.000 0.304 0.000 1.179 97 F CB 1.616 40.643 39.000 0.044 0.000 1.471 97 F HN 0.019 nan 8.300 nan 0.000 0.576 98 P HA 0.165 nan 4.420 nan 0.000 0.274 98 P C 0.547 177.967 177.300 0.201 0.000 1.231 98 P CA -0.098 63.068 63.100 0.110 0.000 0.790 98 P CB 1.857 33.456 31.700 -0.169 0.000 0.951 99 L N 0.202 121.528 121.223 0.173 0.000 2.168 99 L HA 0.078 4.418 4.340 0.000 0.000 0.203 99 L C 1.213 178.220 176.870 0.227 0.000 1.078 99 L CA 0.872 55.857 54.840 0.241 0.000 0.780 99 L CB -0.480 41.680 42.059 0.168 0.000 0.939 99 L HN 0.372 nan 8.230 nan 0.000 0.451 100 E N 0.680 120.884 120.200 0.006 0.000 2.374 100 E HA 0.139 4.489 4.350 0.000 0.000 0.260 100 E C -0.051 176.201 176.600 -0.580 0.000 1.101 100 E CA -0.550 55.760 56.400 -0.150 0.000 0.907 100 E CB 0.619 30.222 29.700 -0.161 0.000 1.014 100 E HN 0.042 nan 8.360 nan 0.000 0.427 101 R N 3.002 123.045 120.500 -0.762 0.000 2.404 101 R HA 0.062 4.402 4.340 0.000 0.000 0.315 101 R C -1.973 173.647 176.300 -1.133 0.000 1.032 101 R CA -1.216 54.050 56.100 -1.390 0.000 0.992 101 R CB 0.117 29.972 30.300 -0.742 0.000 0.959 101 R HN 0.355 nan 8.270 nan 0.000 0.428 102 P HA 0.033 nan 4.420 nan 0.000 0.274 102 P C -0.492 176.268 177.300 -0.900 0.000 1.246 102 P CA -0.268 62.041 63.100 -1.318 0.000 0.795 102 P CB 0.650 30.907 31.700 -2.405 0.000 1.006 103 D N -0.975 119.084 120.400 -0.569 0.000 2.363 103 D HA -0.065 4.575 4.640 0.000 0.000 0.226 103 D C -0.085 176.157 176.300 -0.098 0.000 1.020 103 D CA -0.119 53.719 54.000 -0.269 0.000 0.892 103 D CB -0.529 40.183 40.800 -0.147 0.000 0.900 103 D HN 0.182 nan 8.370 nan 0.000 0.531 104 W N 1.692 122.860 121.300 -0.220 0.000 2.385 104 W HA 0.183 4.844 4.660 0.000 0.000 0.336 104 W C 0.527 177.003 176.519 -0.072 0.000 1.351 104 W CA -0.633 56.628 57.345 -0.140 0.000 1.295 104 W CB -0.369 29.011 29.460 -0.132 0.000 1.239 104 W HN -0.008 nan 8.180 nan 0.000 0.565 105 D N 3.795 124.289 120.400 0.158 0.000 2.443 105 D HA 0.034 4.674 4.640 0.000 0.000 0.221 105 D C 0.949 177.254 176.300 0.009 0.000 1.097 105 D CA -0.611 53.390 54.000 0.002 0.000 0.865 105 D CB 0.198 40.969 40.800 -0.048 0.000 1.034 105 D HN 0.347 nan 8.370 nan 0.000 0.511 106 Y N 1.465 121.805 120.300 0.067 0.000 2.403 106 Y HA -0.134 4.416 4.550 -0.000 0.000 0.291 106 Y C 1.905 177.832 175.900 0.045 0.000 1.143 106 Y CA 1.345 59.482 58.100 0.062 0.000 1.257 106 Y CB -1.116 37.390 38.460 0.077 0.000 0.984 106 Y HN 0.259 nan 8.280 nan 0.000 0.550 107 T N -2.034 112.316 114.554 -0.340 0.000 3.113 107 T HA 0.029 4.379 4.350 0.000 0.000 0.263 107 T C 0.819 175.483 174.700 -0.060 0.000 1.143 107 T CA 0.494 62.486 62.100 -0.179 0.000 1.090 107 T CB -0.981 67.724 68.868 -0.273 0.000 0.922 107 T HN 0.583 nan 8.240 nan 0.000 0.521 108 T N -2.483 112.049 114.554 -0.037 0.000 2.919 108 T HA 0.493 4.843 4.350 0.000 0.000 0.282 108 T C 1.087 175.789 174.700 0.004 0.000 1.020 108 T CA -0.368 61.723 62.100 -0.015 0.000 0.994 108 T CB 1.540 70.398 68.868 -0.017 0.000 1.180 108 T HN -0.057 nan 8.240 nan 0.000 0.566 109 T N 0.853 115.404 114.554 -0.005 0.000 2.643 109 T HA -0.033 4.317 4.350 0.000 0.000 0.256 109 T C 1.850 176.531 174.700 -0.033 0.000 1.061 109 T CA 1.764 63.855 62.100 -0.014 0.000 1.163 109 T CB -0.656 68.201 68.868 -0.019 0.000 0.865 109 T HN 0.907 nan 8.240 nan 0.000 0.407 110 E N 1.055 121.233 120.200 -0.036 0.000 2.147 110 E HA -0.156 4.194 4.350 0.000 0.000 0.199 110 E C 2.326 178.903 176.600 -0.039 0.000 1.005 110 E CA 1.501 57.865 56.400 -0.060 0.000 0.810 110 E CB -0.861 28.838 29.700 -0.003 0.000 0.736 110 E HN 0.496 nan 8.360 nan 0.000 0.460 111 G N 0.798 109.601 108.800 0.005 0.000 2.408 111 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 111 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 111 G C 1.701 176.592 174.900 -0.015 0.000 1.150 111 G CA 0.723 45.830 45.100 0.013 0.000 0.776 111 G HN 0.135 nan 8.290 nan 0.000 0.542 112 R N 0.123 120.626 120.500 0.004 0.000 2.075 112 R HA -0.016 4.324 4.340 0.000 0.000 0.232 112 R C 2.510 178.774 176.300 -0.060 0.000 1.126 112 R CA 1.376 57.485 56.100 0.016 0.000 0.963 112 R CB -0.300 30.024 30.300 0.040 0.000 0.858 112 R HN 0.378 nan 8.270 nan 0.000 0.435 113 N N -0.461 118.166 118.700 -0.121 0.000 2.120 113 N HA -0.154 4.586 4.740 0.000 0.000 0.188 113 N C 1.626 176.971 175.510 -0.275 0.000 1.024 113 N CA 1.106 54.048 53.050 -0.180 0.000 0.852 113 N CB -0.140 38.217 38.487 -0.218 0.000 1.003 113 N HN 0.258 nan 8.380 nan 0.000 0.424 114 H N 0.393 119.189 119.070 -0.457 0.000 2.267 114 H HA -0.096 4.460 4.556 0.000 0.000 0.297 114 H C 2.207 177.173 175.328 -0.602 0.000 1.080 114 H CA 1.212 56.776 56.048 -0.808 0.000 1.278 114 H CB -0.675 27.925 29.762 -1.937 0.000 1.365 114 H HN 0.123 nan 8.280 nan 0.000 0.489 115 L N 0.112 121.130 121.223 -0.343 0.000 2.034 115 L HA -0.219 4.121 4.340 0.000 0.000 0.217 115 L C 2.827 179.751 176.870 0.090 0.000 1.077 115 L CA 1.092 55.935 54.840 0.006 0.000 0.769 115 L CB -0.538 41.577 42.059 0.094 0.000 0.890 115 L HN 0.033 nan 8.230 nan 0.000 0.435 116 V N -0.940 118.990 119.914 0.026 0.000 2.295 116 V HA -0.288 3.832 4.120 0.000 0.000 0.246 116 V C 2.268 178.417 176.094 0.091 0.000 1.049 116 V CA 1.736 64.069 62.300 0.055 0.000 1.024 116 V CB -0.389 31.443 31.823 0.015 0.000 0.648 116 V HN 0.392 nan 8.190 nan 0.000 0.447 117 L N -0.628 120.630 121.223 0.060 0.000 1.989 117 L HA -0.209 4.131 4.340 0.000 0.000 0.211 117 L C 2.228 179.242 176.870 0.240 0.000 1.071 117 L CA 2.239 57.141 54.840 0.103 0.000 0.749 117 L CB -1.068 41.021 42.059 0.050 0.000 0.890 117 L HN 0.449 nan 8.230 nan 0.000 0.431 118 Y N 0.598 121.021 120.300 0.204 0.000 2.040 118 Y HA -0.372 4.178 4.550 -0.000 0.000 0.275 118 Y C 2.725 178.824 175.900 0.331 0.000 1.171 118 Y CA 2.311 60.630 58.100 0.365 0.000 1.123 118 Y CB -0.207 38.494 38.460 0.402 0.000 0.963 118 Y HN 0.139 nan 8.280 nan 0.000 0.493 119 R N 0.119 120.894 120.500 0.460 0.000 2.355 119 R HA -0.185 4.155 4.340 0.000 0.000 0.219 119 R C 2.013 178.411 176.300 0.163 0.000 1.107 119 R CA 1.519 57.791 56.100 0.288 0.000 1.021 119 R CB -0.118 30.312 30.300 0.217 0.000 0.852 119 R HN 0.600 nan 8.270 nan 0.000 0.475 120 Q N -0.629 119.255 119.800 0.140 0.000 2.159 120 Q HA 0.057 4.397 4.340 0.000 0.000 0.194 120 Q C 1.914 177.936 176.000 0.037 0.000 0.968 120 Q CA 0.561 56.408 55.803 0.073 0.000 0.837 120 Q CB 0.042 28.817 28.738 0.061 0.000 0.920 120 Q HN 0.247 nan 8.270 nan 0.000 0.485 121 L N 0.860 122.111 121.223 0.047 0.000 2.137 121 L HA -0.238 4.102 4.340 0.000 0.000 0.213 121 L C 2.309 179.044 176.870 -0.225 0.000 1.085 121 L CA 1.065 55.857 54.840 -0.079 0.000 0.760 121 L CB -0.312 41.755 42.059 0.013 0.000 0.893 121 L HN 0.274 nan 8.230 nan 0.000 0.434 122 L N -1.279 119.926 121.223 -0.030 0.000 2.249 122 L HA -0.106 4.234 4.340 0.000 0.000 0.207 122 L C 2.286 179.137 176.870 -0.032 0.000 1.090 122 L CA 0.400 55.225 54.840 -0.024 0.000 0.802 122 L CB 0.131 42.303 42.059 0.187 0.000 0.947 122 L HN 0.126 nan 8.230 nan 0.000 0.453 123 L N 0.344 121.568 121.223 0.001 0.000 1.994 123 L HA -0.142 4.198 4.340 0.000 0.000 0.208 123 L C 2.632 179.485 176.870 -0.029 0.000 1.071 123 L CA 2.171 57.008 54.840 -0.006 0.000 0.745 123 L CB -0.947 41.118 42.059 0.010 0.000 0.892 123 L HN 0.251 nan 8.230 nan 0.000 0.431 124 A N -0.412 122.379 122.820 -0.048 0.000 1.903 124 A HA -0.239 4.081 4.320 0.000 0.000 0.219 124 A C 2.357 179.892 177.584 -0.082 0.000 1.191 124 A CA 2.184 54.182 52.037 -0.064 0.000 0.638 124 A CB -1.773 17.178 19.000 -0.082 0.000 0.823 124 A HN 0.582 nan 8.150 nan 0.000 0.451 125 G N -0.499 108.216 108.800 -0.143 0.000 2.459 125 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 125 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 125 G C 1.589 176.461 174.900 -0.046 0.000 1.183 125 G CA 1.057 46.071 45.100 -0.143 0.000 0.776 125 G HN 0.442 nan 8.290 nan 0.000 0.552 126 L N -0.051 121.153 121.223 -0.032 0.000 2.013 126 L HA -0.221 4.119 4.340 0.000 0.000 0.212 126 L C 3.264 180.213 176.870 0.132 0.000 1.073 126 L CA 1.707 56.576 54.840 0.049 0.000 0.753 126 L CB -0.431 41.636 42.059 0.013 0.000 0.890 126 L HN 0.336 nan 8.230 nan 0.000 0.432 127 Q N -0.586 119.247 119.800 0.055 0.000 2.050 127 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 127 Q C 2.021 178.042 176.000 0.035 0.000 0.980 127 Q CA 1.725 57.553 55.803 0.042 0.000 0.840 127 Q CB -0.120 28.624 28.738 0.011 0.000 0.898 127 Q HN 0.508 nan 8.270 nan 0.000 0.424 128 N N 0.793 119.504 118.700 0.018 0.000 2.135 128 N HA -0.087 4.653 4.740 0.000 0.000 0.186 128 N C 1.557 177.083 175.510 0.027 0.000 1.027 128 N CA 1.301 54.355 53.050 0.007 0.000 0.849 128 N CB -0.533 37.945 38.487 -0.016 0.000 1.002 128 N HN 0.230 nan 8.380 nan 0.000 0.425 129 A N 0.163 123.025 122.820 0.069 0.000 2.194 129 A HA -0.025 4.295 4.320 0.000 0.000 0.220 129 A C 2.156 179.788 177.584 0.080 0.000 1.162 129 A CA 1.815 53.926 52.037 0.123 0.000 0.674 129 A CB -0.936 18.208 19.000 0.239 0.000 0.789 129 A HN 0.395 nan 8.150 nan 0.000 0.470 130 G N -1.393 107.432 108.800 0.041 0.000 2.545 130 G HA2 0.327 4.287 3.960 0.000 0.000 0.212 130 G HA3 0.327 4.287 3.960 0.000 0.000 0.212 130 G C 1.089 175.946 174.900 -0.072 0.000 1.144 130 G CA 0.834 45.883 45.100 -0.086 0.000 0.813 130 G HN 0.869 nan 8.290 nan 0.000 0.531 131 R N 0.000 120.480 120.500 -0.034 0.000 2.786 131 R HA 0.000 4.340 4.340 0.000 0.000 0.208 131 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 131 R CB 0.000 30.287 30.300 -0.021 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535