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 1bdy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAPFLRISFN SYELGSLQAE DDASQPFCAV KMKEALTTDR GKTLVQKKPT DATA SEQUENCE MYPEWKSTFD AHIYEGRVIQ IVLMRAAEDP MSEVTVGVSV LAERCKKNNG DATA SEQUENCE KAEFWLDLQP QAKVLMCVQY FLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.354 176.300 0.089 0.000 1.140 1 M CA 0.000 55.341 55.300 0.068 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 A N 4.215 127.113 122.820 0.129 0.000 2.292 2 A HA 0.569 nan 4.320 nan 0.000 0.319 2 A C -2.264 175.488 177.584 0.280 0.000 1.206 2 A CA -1.659 50.483 52.037 0.175 0.000 0.835 2 A CB 0.333 19.409 19.000 0.127 0.000 1.164 2 A HN 0.294 8.526 8.150 0.138 0.000 0.505 3 P HA 0.459 nan 4.420 nan 0.000 0.279 3 P C -1.898 175.511 177.300 0.182 0.000 1.239 3 P CA -0.447 62.697 63.100 0.073 0.000 0.789 3 P CB 0.531 32.225 31.700 -0.009 0.000 0.933 4 F N -1.919 117.914 119.950 -0.195 0.000 2.711 4 F HA 0.790 nan 4.527 nan 0.000 0.313 4 F C -2.811 172.892 175.800 -0.163 0.000 1.141 4 F CA -1.693 56.170 58.000 -0.228 0.000 0.941 4 F CB 3.004 41.732 39.000 -0.453 0.000 1.349 4 F HN 0.388 8.405 8.300 -0.472 0.000 0.464 5 L N -1.387 119.859 121.223 0.039 0.000 2.341 5 L HA 0.641 nan 4.340 nan 0.000 0.278 5 L C -1.691 175.205 176.870 0.043 0.000 1.005 5 L CA -1.199 53.628 54.840 -0.023 0.000 0.818 5 L CB 3.114 45.159 42.059 -0.023 0.000 1.259 5 L HN 0.576 8.764 8.230 0.108 0.107 0.418 6 R N 4.265 124.784 120.500 0.032 0.000 2.229 6 R HA 0.654 nan 4.340 nan 0.000 0.332 6 R C -1.605 174.558 176.300 -0.229 0.000 0.989 6 R CA -0.708 55.395 56.100 0.004 0.000 0.842 6 R CB 1.323 31.766 30.300 0.239 0.000 1.119 6 R HN 0.573 8.837 8.270 -0.009 0.000 0.456 7 I N 7.497 127.739 120.570 -0.546 0.000 2.569 7 I HA 0.722 nan 4.170 nan 0.000 0.296 7 I C -2.015 173.650 176.117 -0.753 0.000 1.028 7 I CA -1.335 59.523 61.300 -0.737 0.000 1.082 7 I CB 3.267 40.623 38.000 -1.075 0.000 1.264 7 I HN 0.860 8.647 8.210 -0.704 0.000 0.429 8 S N 2.426 117.786 115.700 -0.567 0.000 2.541 8 S HA 0.672 nan 4.470 nan 0.000 0.271 8 S C -1.274 173.076 174.600 -0.416 0.000 1.133 8 S CA -1.473 56.502 58.200 -0.375 0.000 0.876 8 S CB 2.982 66.102 63.200 -0.133 0.000 1.105 8 S HN 0.524 8.534 8.310 -0.500 0.000 0.470 9 F N -0.034 119.997 119.950 0.136 0.000 2.361 9 F HA 0.380 nan 4.527 nan 0.000 0.364 9 F C -0.040 175.960 175.800 0.333 0.000 1.117 9 F CA -1.229 56.901 58.000 0.215 0.000 1.071 9 F CB 0.786 39.963 39.000 0.295 0.000 1.188 9 F HN 0.561 8.939 8.300 0.131 0.000 0.464 10 N N 4.867 123.732 118.700 0.275 0.000 2.415 10 N HA 0.098 nan 4.740 nan 0.000 0.176 10 N C -0.612 174.944 175.510 0.078 0.000 1.042 10 N CA 1.774 54.917 53.050 0.156 0.000 0.902 10 N CB 1.989 40.462 38.487 -0.025 0.000 0.986 10 N HN 0.392 8.847 8.380 0.126 0.000 0.447 11 S N -4.681 111.025 115.700 0.010 0.000 2.683 11 S HA 0.217 nan 4.470 nan 0.000 0.269 11 S C -2.714 171.845 174.600 -0.069 0.000 1.165 11 S CA -0.435 57.631 58.200 -0.224 0.000 0.840 11 S CB 1.223 64.302 63.200 -0.202 0.000 1.169 11 S HN -0.884 7.477 8.310 0.084 0.000 0.490 12 Y N -3.268 116.946 120.300 -0.142 0.000 2.655 12 Y HA 0.829 nan 4.550 nan 0.000 0.336 12 Y C -2.271 173.750 175.900 0.201 0.000 1.154 12 Y CA -1.344 56.832 58.100 0.126 0.000 1.055 12 Y CB 2.926 41.356 38.460 -0.049 0.000 1.295 12 Y HN 0.002 7.951 8.280 -0.552 0.000 0.465 13 E N -0.544 119.829 120.200 0.289 0.000 2.274 13 E HA 0.280 nan 4.350 nan 0.000 0.269 13 E C -2.032 174.647 176.600 0.132 0.000 0.891 13 E CA -0.890 55.530 56.400 0.034 0.000 0.784 13 E CB 3.478 33.041 29.700 -0.230 0.000 1.225 13 E HN 0.429 9.053 8.360 0.441 0.000 0.412 14 L N 3.430 124.730 121.223 0.129 0.000 2.375 14 L HA 0.431 nan 4.340 nan 0.000 0.271 14 L C 0.346 177.236 176.870 0.033 0.000 1.107 14 L CA -0.963 53.943 54.840 0.109 0.000 0.806 14 L CB 0.594 42.725 42.059 0.120 0.000 1.146 14 L HN 0.289 8.572 8.230 0.089 0.000 0.447 15 G N -0.754 108.063 108.800 0.027 0.000 2.572 15 G HA2 0.141 nan 3.960 nan 0.000 0.261 15 G HA3 0.141 nan 3.960 nan 0.000 0.261 15 G C 0.447 175.347 174.900 0.000 0.000 1.197 15 G CA -1.090 44.012 45.100 0.004 0.000 0.870 15 G HN -0.091 8.516 8.290 0.040 -0.293 0.548 16 S N 0.866 116.560 115.700 -0.010 0.000 2.383 16 S HA -0.206 nan 4.470 nan 0.000 0.229 16 S C 1.182 175.781 174.600 -0.003 0.000 1.030 16 S CA 2.217 60.412 58.200 -0.009 0.000 1.002 16 S CB 0.072 63.263 63.200 -0.015 0.000 0.829 16 S HN 0.434 8.734 8.310 -0.016 0.000 0.467 17 L N -0.132 121.090 121.223 -0.001 0.000 2.851 17 L HA 0.130 nan 4.340 nan 0.000 0.237 17 L C -0.586 176.286 176.870 0.003 0.000 1.257 17 L CA -0.928 53.913 54.840 0.001 0.000 1.061 17 L CB -0.522 41.537 42.059 -0.000 0.000 1.372 17 L HN -0.700 7.792 8.230 -0.002 -0.263 0.493 18 Q N -0.496 119.308 119.800 0.007 0.000 2.333 18 Q HA 0.123 nan 4.340 nan 0.000 0.267 18 Q C -1.037 174.969 176.000 0.010 0.000 1.012 18 Q CA -1.497 54.311 55.803 0.008 0.000 0.824 18 Q CB 2.876 31.622 28.738 0.013 0.000 1.290 18 Q HN -0.791 7.397 8.270 0.007 0.086 0.449 19 A N 6.152 128.976 122.820 0.006 0.000 2.517 19 A HA -0.188 nan 4.320 nan 0.000 0.284 19 A C 0.007 177.599 177.584 0.013 0.000 1.195 19 A CA 0.346 52.387 52.037 0.007 0.000 0.873 19 A CB -0.102 18.900 19.000 0.004 0.000 1.055 19 A HN 0.552 8.704 8.150 0.003 0.000 0.538 20 E N 3.373 123.584 120.200 0.018 0.000 2.492 20 E HA -0.312 nan 4.350 nan 0.000 0.266 20 E C -0.344 176.275 176.600 0.031 0.000 1.047 20 E CA 0.229 56.645 56.400 0.027 0.000 0.968 20 E CB 0.559 30.274 29.700 0.024 0.000 0.960 20 E HN -0.027 8.342 8.360 0.014 0.000 0.452 21 D N 2.691 123.119 120.400 0.046 0.000 2.426 21 D HA -0.148 nan 4.640 nan 0.000 0.261 21 D C -0.860 175.466 176.300 0.044 0.000 1.245 21 D CA 0.798 54.830 54.000 0.053 0.000 0.917 21 D CB -0.086 40.765 40.800 0.086 0.000 1.123 21 D HN 0.238 8.642 8.370 0.057 0.000 0.508 22 D N 1.519 121.942 120.400 0.038 0.000 2.267 22 D HA -0.141 nan 4.640 nan 0.000 0.258 22 D C 0.358 176.680 176.300 0.037 0.000 1.207 22 D CA 0.925 54.944 54.000 0.032 0.000 0.954 22 D CB 0.446 41.261 40.800 0.026 0.000 0.975 22 D HN 0.373 8.764 8.370 0.036 0.000 0.371 23 A N -0.809 122.034 122.820 0.038 0.000 2.348 23 A HA 0.144 nan 4.320 nan 0.000 0.224 23 A C -0.453 177.163 177.584 0.052 0.000 1.227 23 A CA 0.400 52.461 52.037 0.040 0.000 0.885 23 A CB 0.385 19.404 19.000 0.032 0.000 0.933 23 A HN 0.195 8.366 8.150 0.035 0.000 0.506 24 S N -1.844 113.894 115.700 0.064 0.000 2.632 24 S HA 0.172 nan 4.470 nan 0.000 0.289 24 S C -1.318 173.346 174.600 0.108 0.000 1.115 24 S CA -0.362 57.890 58.200 0.086 0.000 0.889 24 S CB 1.337 64.593 63.200 0.093 0.000 1.116 24 S HN -0.620 7.667 8.310 0.058 0.058 0.486 25 Q N 1.289 121.177 119.800 0.147 0.000 2.271 25 Q HA 0.446 nan 4.340 nan 0.000 0.258 25 Q C -2.404 173.718 176.000 0.205 0.000 0.936 25 Q CA -2.553 53.357 55.803 0.178 0.000 0.909 25 Q CB 0.167 29.038 28.738 0.222 0.000 1.253 25 Q HN 0.227 8.589 8.270 0.153 0.000 0.440 26 P HA 0.557 nan 4.420 nan 0.000 0.274 26 P C -1.889 175.565 177.300 0.257 0.000 1.246 26 P CA -0.962 62.121 63.100 -0.027 0.000 0.795 26 P CB 0.869 32.403 31.700 -0.277 0.000 1.006 27 F N -6.061 113.911 119.950 0.037 0.000 2.685 27 F HA 0.644 nan 4.527 nan 0.000 0.315 27 F C -1.669 173.969 175.800 -0.271 0.000 1.126 27 F CA -2.229 55.696 58.000 -0.125 0.000 0.950 27 F CB 2.392 41.321 39.000 -0.118 0.000 1.360 27 F HN 0.173 8.120 8.300 -0.588 0.000 0.469 28 C N 0.023 119.122 119.300 -0.334 0.000 2.366 28 C HA 0.774 nan 4.460 nan 0.000 0.345 28 C C -0.587 174.326 174.990 -0.129 0.000 1.209 28 C CA -0.683 58.109 59.018 -0.376 0.000 2.050 28 C CB 1.191 28.486 27.740 -0.741 0.000 2.359 28 C HN 0.682 8.607 8.230 -0.509 0.000 0.527 29 A N 4.711 127.419 122.820 -0.187 0.000 2.330 29 A HA 0.577 nan 4.320 nan 0.000 0.313 29 A C -2.436 174.980 177.584 -0.281 0.000 1.124 29 A CA -1.291 50.583 52.037 -0.271 0.000 0.774 29 A CB 2.574 21.477 19.000 -0.162 0.000 1.198 29 A HN 0.863 8.874 8.150 -0.233 0.000 0.465 30 V N 3.988 123.701 119.914 -0.335 0.000 2.495 30 V HA 0.539 nan 4.120 nan 0.000 0.298 30 V C -1.463 174.512 176.094 -0.198 0.000 1.031 30 V CA -0.999 61.174 62.300 -0.212 0.000 0.871 30 V CB 2.086 33.773 31.823 -0.228 0.000 0.988 30 V HN 0.987 8.784 8.190 -0.474 0.109 0.432 31 K N 6.440 126.781 120.400 -0.098 0.000 2.502 31 K HA 0.537 nan 4.320 nan 0.000 0.254 31 K C -1.395 175.203 176.600 -0.004 0.000 0.947 31 K CA -1.654 54.592 56.287 -0.068 0.000 0.834 31 K CB 2.364 34.830 32.500 -0.056 0.000 1.112 31 K HN 0.594 8.811 8.250 -0.054 0.000 0.427 32 M N 3.607 123.213 119.600 0.010 0.000 2.211 32 M HA 0.320 nan 4.480 nan 0.000 0.356 32 M C -0.462 175.871 176.300 0.055 0.000 1.216 32 M CA -1.287 54.048 55.300 0.058 0.000 1.134 32 M CB 0.167 32.816 32.600 0.081 0.000 1.564 32 M HN 0.630 8.909 8.290 -0.018 0.000 0.463 33 K N 1.688 122.130 120.400 0.070 0.000 2.443 33 K HA 0.508 nan 4.320 nan 0.000 0.252 33 K C -1.244 175.404 176.600 0.080 0.000 0.933 33 K CA -1.033 55.291 56.287 0.062 0.000 0.792 33 K CB 3.124 35.652 32.500 0.047 0.000 1.185 33 K HN 0.801 9.101 8.250 0.083 0.000 0.425 34 E N 2.872 123.116 120.200 0.073 0.000 2.231 34 E HA 0.292 nan 4.350 nan 0.000 0.277 34 E C -1.402 175.232 176.600 0.057 0.000 0.999 34 E CA -2.004 54.445 56.400 0.081 0.000 0.827 34 E CB 2.157 31.896 29.700 0.065 0.000 1.101 34 E HN 0.660 9.055 8.360 0.058 0.000 0.393 35 A N 3.837 126.694 122.820 0.061 0.000 2.343 35 A HA 0.542 nan 4.320 nan 0.000 0.305 35 A C -0.989 176.613 177.584 0.030 0.000 1.308 35 A CA -0.226 51.838 52.037 0.045 0.000 0.949 35 A CB -0.093 18.937 19.000 0.050 0.000 1.148 35 A HN 0.399 8.597 8.150 0.081 0.000 0.545 36 L N 2.922 124.157 121.223 0.020 0.000 2.333 36 L HA 0.446 nan 4.340 nan 0.000 0.263 36 L C -1.149 175.726 176.870 0.009 0.000 1.014 36 L CA -1.403 53.443 54.840 0.009 0.000 0.820 36 L CB 4.018 46.078 42.059 0.003 0.000 1.352 36 L HN 0.187 8.431 8.230 0.022 0.000 0.421 37 T N 0.921 115.477 114.554 0.004 0.000 2.767 37 T HA 0.421 nan 4.350 nan 0.000 0.284 37 T C -1.555 173.146 174.700 0.002 0.000 0.973 37 T CA -0.498 61.605 62.100 0.005 0.000 0.996 37 T CB 0.369 69.240 68.868 0.004 0.000 0.927 37 T HN -0.282 7.959 8.240 0.001 0.000 0.456 38 T N 6.568 121.123 114.554 0.003 0.000 2.645 38 T HA 0.462 nan 4.350 nan 0.000 0.273 38 T C 0.480 175.181 174.700 0.002 0.000 0.960 38 T CA -1.184 60.917 62.100 0.002 0.000 1.051 38 T CB 0.832 69.701 68.868 0.002 0.000 1.366 38 T HN 0.059 8.187 8.240 0.005 0.114 0.536 39 D N 0.841 121.242 120.400 0.002 0.000 2.309 39 D HA -0.109 nan 4.640 nan 0.000 0.212 39 D C 0.798 177.100 176.300 0.003 0.000 0.968 39 D CA 2.119 56.120 54.000 0.002 0.000 0.882 39 D CB -0.547 40.253 40.800 0.001 0.000 0.918 39 D HN 0.148 8.519 8.370 0.001 0.000 0.503 40 R N -1.557 118.945 120.500 0.004 0.000 2.359 40 R HA 0.042 nan 4.340 nan 0.000 0.231 40 R C -0.128 176.175 176.300 0.006 0.000 0.913 40 R CA -0.348 55.755 56.100 0.005 0.000 1.075 40 R CB 0.282 30.585 30.300 0.005 0.000 1.087 40 R HN 0.093 8.320 8.270 0.004 0.046 0.515 41 G N 0.642 109.446 108.800 0.006 0.000 2.587 41 G HA2 -0.370 nan 3.960 nan 0.000 0.212 41 G HA3 -0.370 nan 3.960 nan 0.000 0.212 41 G C -1.635 173.270 174.900 0.008 0.000 1.327 41 G CA -0.609 44.495 45.100 0.007 0.000 0.898 41 G HN -0.298 7.796 8.290 0.005 0.199 0.551 42 K N 0.900 121.306 120.400 0.010 0.000 2.402 42 K HA 0.071 nan 4.320 nan 0.000 0.285 42 K C -0.660 175.948 176.600 0.014 0.000 1.054 42 K CA 1.461 57.756 56.287 0.013 0.000 1.001 42 K CB 0.008 32.516 32.500 0.015 0.000 0.946 42 K HN -0.057 8.199 8.250 0.010 0.000 0.473 43 T N 5.742 120.305 114.554 0.015 0.000 2.883 43 T HA 0.310 nan 4.350 nan 0.000 0.296 43 T C -2.205 172.507 174.700 0.021 0.000 1.117 43 T CA -1.462 60.647 62.100 0.016 0.000 1.006 43 T CB 2.079 70.955 68.868 0.013 0.000 1.191 43 T HN 0.701 8.950 8.240 0.015 0.000 0.508 44 L N 3.213 124.449 121.223 0.022 0.000 2.262 44 L HA 0.663 nan 4.340 nan 0.000 0.288 44 L C -1.077 175.808 176.870 0.024 0.000 1.035 44 L CA -0.773 54.084 54.840 0.028 0.000 0.820 44 L CB 0.843 42.920 42.059 0.031 0.000 1.204 44 L HN 0.187 8.429 8.230 0.020 0.000 0.424 45 V N 5.413 125.342 119.914 0.025 0.000 2.435 45 V HA 0.235 nan 4.120 nan 0.000 0.290 45 V C -1.428 174.680 176.094 0.024 0.000 1.030 45 V CA -1.482 60.830 62.300 0.021 0.000 0.881 45 V CB 2.030 33.863 31.823 0.016 0.000 0.983 45 V HN 0.790 8.998 8.190 0.029 0.000 0.445 46 Q N 6.598 126.409 119.800 0.018 0.000 2.377 46 Q HA 0.122 nan 4.340 nan 0.000 0.249 46 Q C -0.707 175.301 176.000 0.014 0.000 1.005 46 Q CA -0.159 55.654 55.803 0.017 0.000 0.912 46 Q CB 0.135 28.877 28.738 0.007 0.000 1.223 46 Q HN 0.482 8.760 8.270 0.014 0.000 0.459 47 K N 5.548 125.960 120.400 0.021 0.000 2.141 47 K HA -0.047 nan 4.320 nan 0.000 0.202 47 K C 0.177 176.786 176.600 0.014 0.000 1.045 47 K CA 0.997 57.294 56.287 0.017 0.000 0.971 47 K CB 0.620 33.132 32.500 0.020 0.000 0.795 47 K HN 0.527 8.795 8.250 0.030 0.000 0.459 48 K N 0.871 121.282 120.400 0.019 0.000 2.237 48 K HA 0.234 nan 4.320 nan 0.000 0.270 48 K C -1.817 174.778 176.600 -0.009 0.000 1.015 48 K CA -1.680 54.613 56.287 0.011 0.000 0.949 48 K CB -0.340 32.172 32.500 0.020 0.000 0.976 48 K HN -0.119 8.149 8.250 0.029 0.000 0.472 49 P HA 0.020 nan 4.420 nan 0.000 0.270 49 P C -0.828 176.431 177.300 -0.069 0.000 1.223 49 P CA -0.107 62.980 63.100 -0.023 0.000 0.785 49 P CB 0.592 32.288 31.700 -0.006 0.000 0.923 50 T N 1.183 115.680 114.554 -0.096 0.000 2.888 50 T HA 0.005 nan 4.350 nan 0.000 0.301 50 T C -0.212 174.272 174.700 -0.362 0.000 1.001 50 T CA 0.967 62.925 62.100 -0.236 0.000 1.147 50 T CB 0.143 68.850 68.868 -0.268 0.000 0.931 50 T HN 0.064 8.274 8.240 -0.050 0.000 0.541 51 M N 6.052 125.391 119.600 -0.435 0.000 2.367 51 M HA 0.283 nan 4.480 nan 0.000 0.339 51 M C -0.788 175.134 176.300 -0.630 0.000 1.177 51 M CA -0.237 54.818 55.300 -0.409 0.000 1.068 51 M CB 2.838 35.206 32.600 -0.386 0.000 1.602 51 M HN 0.442 8.504 8.290 -0.381 0.000 0.457 52 Y N 1.056 121.271 120.300 -0.142 0.000 2.748 52 Y HA 0.271 nan 4.550 nan 0.000 0.359 52 Y C -2.234 173.571 175.900 -0.158 0.000 1.030 52 Y CA -3.762 54.259 58.100 -0.131 0.000 1.169 52 Y CB -0.693 37.688 38.460 -0.131 0.000 1.127 52 Y HN 0.275 8.541 8.280 -0.024 0.000 0.644 53 P HA -0.021 nan 4.420 nan 0.000 0.276 53 P C -0.690 176.567 177.300 -0.071 0.000 1.235 53 P CA -0.352 62.717 63.100 -0.053 0.000 0.772 53 P CB 0.624 32.311 31.700 -0.023 0.000 0.871 54 E N 3.108 123.295 120.200 -0.022 0.000 2.404 54 E HA -0.012 nan 4.350 nan 0.000 0.261 54 E C -0.026 176.607 176.600 0.055 0.000 1.074 54 E CA -0.400 55.986 56.400 -0.023 0.000 0.917 54 E CB 0.689 30.420 29.700 0.052 0.000 0.965 54 E HN 0.160 8.526 8.360 0.011 0.000 0.433 55 W N 1.204 122.607 121.300 0.171 0.000 2.231 55 W HA -0.296 nan 4.660 nan 0.000 0.341 55 W C 0.268 176.872 176.519 0.141 0.000 1.298 55 W CA 1.523 58.982 57.345 0.190 0.000 1.266 55 W CB 0.356 29.926 29.460 0.184 0.000 1.172 55 W HN 0.042 8.282 8.180 0.101 0.000 0.568 56 K N -2.881 117.750 120.400 0.387 0.000 3.578 56 K HA -0.536 nan 4.320 nan 0.000 0.270 56 K C -0.303 176.382 176.600 0.143 0.000 1.003 56 K CA 1.780 58.194 56.287 0.211 0.000 1.128 56 K CB -1.170 31.434 32.500 0.172 0.000 1.341 56 K HN 0.861 9.287 8.250 0.477 0.110 0.499 57 S N -0.018 115.777 115.700 0.158 0.000 2.576 57 S HA -0.025 nan 4.470 nan 0.000 0.276 57 S C -1.135 173.535 174.600 0.118 0.000 1.339 57 S CA 0.734 59.007 58.200 0.122 0.000 1.039 57 S CB 1.076 64.350 63.200 0.124 0.000 0.902 57 S HN -0.627 7.691 8.310 0.197 0.110 0.516 58 T N -2.018 112.585 114.554 0.081 0.000 2.943 58 T HA 0.687 nan 4.350 nan 0.000 0.284 58 T C -1.095 173.683 174.700 0.130 0.000 1.015 58 T CA -2.225 59.888 62.100 0.022 0.000 1.042 58 T CB 1.704 70.559 68.868 -0.023 0.000 1.055 58 T HN 0.000 8.282 8.240 0.071 0.000 0.500 59 F N -2.667 117.255 119.950 -0.047 0.000 2.631 59 F HA 0.440 nan 4.527 nan 0.000 0.308 59 F C -2.882 172.897 175.800 -0.036 0.000 1.097 59 F CA -2.082 55.893 58.000 -0.042 0.000 0.952 59 F CB 2.204 41.181 39.000 -0.038 0.000 1.307 59 F HN 0.483 8.529 8.300 -0.423 0.000 0.450 60 D N 1.301 121.736 120.400 0.058 0.000 2.181 60 D HA 0.615 nan 4.640 nan 0.000 0.248 60 D C -1.223 175.065 176.300 -0.021 0.000 1.020 60 D CA -0.504 53.459 54.000 -0.061 0.000 0.891 60 D CB 1.995 42.643 40.800 -0.253 0.000 1.187 60 D HN 0.037 8.491 8.370 0.140 0.000 0.443 61 A N 2.178 124.957 122.820 -0.068 0.000 2.385 61 A HA 0.452 nan 4.320 nan 0.000 0.290 61 A C -1.618 175.889 177.584 -0.128 0.000 1.094 61 A CA -0.633 51.386 52.037 -0.030 0.000 0.729 61 A CB 2.695 21.739 19.000 0.074 0.000 1.194 61 A HN 0.555 8.687 8.150 -0.030 0.000 0.442 62 H N 3.671 122.673 119.070 -0.113 0.000 2.707 62 H HA 0.093 nan 4.556 nan 0.000 0.359 62 H C -0.113 174.940 175.328 -0.458 0.000 1.113 62 H CA 0.605 56.483 56.048 -0.283 0.000 1.422 62 H CB 0.743 30.199 29.762 -0.509 0.000 1.443 62 H HN 0.427 8.674 8.280 -0.055 0.000 0.591 63 I N 4.290 124.740 120.570 -0.200 0.000 2.291 63 I HA -0.110 nan 4.170 nan 0.000 0.292 63 I C -0.996 175.032 176.117 -0.148 0.000 1.064 63 I CA 0.765 61.991 61.300 -0.123 0.000 1.269 63 I CB -0.361 37.666 38.000 0.044 0.000 1.418 63 I HN 0.057 8.234 8.210 -0.055 0.000 0.485 64 Y N 8.003 128.378 120.300 0.124 0.000 2.487 64 Y HA 0.164 nan 4.550 nan 0.000 0.337 64 Y C -0.312 175.633 175.900 0.074 0.000 1.076 64 Y CA -2.788 55.366 58.100 0.090 0.000 1.115 64 Y CB 2.076 40.581 38.460 0.077 0.000 1.235 64 Y HN -0.031 8.223 8.280 -0.044 0.000 0.468 65 E N 2.394 122.734 120.200 0.233 0.000 2.417 65 E HA -0.114 nan 4.350 nan 0.000 0.261 65 E C 0.945 177.621 176.600 0.126 0.000 1.000 65 E CA 0.846 57.329 56.400 0.139 0.000 0.919 65 E CB -0.432 29.328 29.700 0.100 0.000 0.955 65 E HN 0.498 9.009 8.360 0.251 0.000 0.455 66 G N 2.060 110.920 108.800 0.100 0.000 2.179 66 G HA2 -0.424 nan 3.960 nan 0.000 0.260 66 G HA3 -0.424 nan 3.960 nan 0.000 0.260 66 G C -0.422 174.537 174.900 0.098 0.000 0.977 66 G CA -0.116 45.035 45.100 0.086 0.000 0.641 66 G HN 0.306 8.651 8.290 0.092 0.000 0.533 67 R N 0.932 121.510 120.500 0.131 0.000 2.623 67 R HA 0.145 nan 4.340 nan 0.000 0.271 67 R C -1.844 174.519 176.300 0.105 0.000 1.043 67 R CA 1.302 57.484 56.100 0.138 0.000 1.083 67 R CB 1.153 31.558 30.300 0.174 0.000 0.974 67 R HN -0.692 7.593 8.270 0.148 0.073 0.436 68 V N 4.977 124.950 119.914 0.099 0.000 2.925 68 V HA 0.731 nan 4.120 nan 0.000 0.311 68 V C -2.226 173.925 176.094 0.096 0.000 1.104 68 V CA -1.678 60.675 62.300 0.088 0.000 0.954 68 V CB 4.575 36.441 31.823 0.072 0.000 1.022 68 V HN 0.357 8.609 8.190 0.104 0.000 0.427 69 I N 4.562 125.195 120.570 0.105 0.000 2.436 69 I HA 0.660 nan 4.170 nan 0.000 0.289 69 I C -3.058 173.122 176.117 0.104 0.000 1.010 69 I CA -1.959 59.413 61.300 0.120 0.000 1.098 69 I CB 3.471 41.577 38.000 0.176 0.000 1.266 69 I HN 0.659 8.932 8.210 0.105 0.000 0.434 70 Q N 8.919 128.761 119.800 0.071 0.000 2.325 70 Q HA 0.674 nan 4.340 nan 0.000 0.262 70 Q C -1.708 174.308 176.000 0.027 0.000 0.968 70 Q CA -1.745 54.086 55.803 0.046 0.000 0.877 70 Q CB 2.758 31.507 28.738 0.018 0.000 1.253 70 Q HN 0.626 8.931 8.270 0.057 0.000 0.448 71 I N 7.881 128.470 120.570 0.030 0.000 2.339 71 I HA 0.497 nan 4.170 nan 0.000 0.290 71 I C -1.761 174.311 176.117 -0.076 0.000 0.994 71 I CA -0.590 60.691 61.300 -0.033 0.000 1.191 71 I CB 1.447 39.445 38.000 -0.005 0.000 1.343 71 I HN 0.797 9.038 8.210 0.051 0.000 0.458 72 V N 7.411 127.248 119.914 -0.129 0.000 2.444 72 V HA 0.569 nan 4.120 nan 0.000 0.294 72 V C -1.509 174.478 176.094 -0.178 0.000 1.022 72 V CA -1.765 60.463 62.300 -0.120 0.000 0.850 72 V CB 1.641 33.405 31.823 -0.099 0.000 0.992 72 V HN 0.849 8.943 8.190 -0.160 0.000 0.426 73 L N 8.541 129.671 121.223 -0.156 0.000 2.278 73 L HA 0.637 nan 4.340 nan 0.000 0.287 73 L C -1.713 175.001 176.870 -0.260 0.000 1.072 73 L CA -0.620 54.105 54.840 -0.192 0.000 0.819 73 L CB 1.312 43.312 42.059 -0.099 0.000 1.176 73 L HN 0.608 8.774 8.230 -0.107 0.000 0.435 74 M N 5.574 124.895 119.600 -0.465 0.000 2.318 74 M HA 0.497 nan 4.480 nan 0.000 0.347 74 M C -0.074 175.869 176.300 -0.596 0.000 1.175 74 M CA -1.270 53.659 55.300 -0.619 0.000 1.075 74 M CB 0.494 32.419 32.600 -1.126 0.000 1.614 74 M HN 1.094 8.960 8.290 -0.533 0.104 0.456 75 R N 4.502 124.797 120.500 -0.342 0.000 2.112 75 R HA -0.011 nan 4.340 nan 0.000 0.216 75 R C -0.957 175.276 176.300 -0.111 0.000 1.080 75 R CA 1.560 57.549 56.100 -0.186 0.000 0.996 75 R CB 1.410 31.654 30.300 -0.093 0.000 0.902 75 R HN 0.665 8.777 8.270 -0.263 0.000 0.449 76 A N -3.458 119.303 122.820 -0.098 0.000 2.536 76 A HA 0.171 nan 4.320 nan 0.000 0.293 76 A C -2.457 175.221 177.584 0.157 0.000 1.119 76 A CA -0.966 51.145 52.037 0.124 0.000 0.654 76 A CB 2.334 21.384 19.000 0.083 0.000 1.291 76 A HN -0.740 7.312 8.150 -0.162 0.000 0.439 77 A N -1.516 121.454 122.820 0.251 0.000 2.548 77 A HA -0.057 nan 4.320 nan 0.000 0.247 77 A C -0.156 177.484 177.584 0.094 0.000 1.067 77 A CA 1.793 53.951 52.037 0.201 0.000 0.757 77 A CB -0.818 18.236 19.000 0.090 0.000 0.996 77 A HN 0.052 8.335 8.150 0.222 0.000 0.504 78 E N 0.334 120.585 120.200 0.085 0.000 2.971 78 E HA -0.343 nan 4.350 nan 0.000 0.278 78 E C -1.658 174.950 176.600 0.014 0.000 1.009 78 E CA 1.033 57.460 56.400 0.045 0.000 0.862 78 E CB -0.506 29.216 29.700 0.037 0.000 1.436 78 E HN 0.329 8.767 8.360 0.131 0.000 0.434 79 D N -1.241 119.154 120.400 -0.009 0.000 2.443 79 D HA 0.431 nan 4.640 nan 0.000 0.281 79 D C -2.744 173.508 176.300 -0.079 0.000 1.210 79 D CA -2.493 51.488 54.000 -0.033 0.000 0.875 79 D CB 0.719 41.505 40.800 -0.023 0.000 1.125 79 D HN -0.592 7.729 8.370 -0.010 0.043 0.503 80 P HA 0.412 nan 4.420 nan 0.000 0.275 80 P C -0.907 176.348 177.300 -0.076 0.000 1.228 80 P CA -0.093 62.952 63.100 -0.092 0.000 0.786 80 P CB 1.470 33.134 31.700 -0.060 0.000 0.927 81 M N -1.722 117.826 119.600 -0.087 0.000 2.470 81 M HA 0.302 nan 4.480 nan 0.000 0.262 81 M C -0.571 175.707 176.300 -0.037 0.000 1.211 81 M CA 0.631 55.897 55.300 -0.056 0.000 1.125 81 M CB 2.906 35.472 32.600 -0.058 0.000 1.480 81 M HN 0.642 8.863 8.290 -0.115 0.000 0.541 82 S N -1.976 113.699 115.700 -0.043 0.000 2.611 82 S HA 0.483 nan 4.470 nan 0.000 0.268 82 S C -2.494 172.091 174.600 -0.025 0.000 1.156 82 S CA -0.309 57.880 58.200 -0.019 0.000 0.817 82 S CB 2.889 66.091 63.200 0.003 0.000 1.122 82 S HN -0.688 7.582 8.310 -0.067 0.000 0.466 83 E N -3.282 116.915 120.200 -0.005 0.000 2.439 83 E HA 0.779 nan 4.350 nan 0.000 0.279 83 E C -2.931 173.683 176.600 0.023 0.000 1.077 83 E CA -0.584 55.813 56.400 -0.004 0.000 0.849 83 E CB 3.848 33.540 29.700 -0.014 0.000 1.408 83 E HN 0.465 8.721 8.360 0.006 0.108 0.457 84 V N -2.248 117.686 119.914 0.032 0.000 3.167 84 V HA 0.382 nan 4.120 nan 0.000 0.293 84 V C -2.760 173.370 176.094 0.060 0.000 1.379 84 V CA -0.567 61.766 62.300 0.055 0.000 1.019 84 V CB 4.087 35.960 31.823 0.084 0.000 1.115 84 V HN 0.341 8.543 8.190 0.021 0.000 0.442 85 T N 8.142 122.734 114.554 0.063 0.000 2.841 85 T HA 0.666 nan 4.350 nan 0.000 0.285 85 T C -2.015 172.731 174.700 0.077 0.000 0.991 85 T CA -0.647 61.493 62.100 0.066 0.000 0.966 85 T CB 0.997 69.895 68.868 0.049 0.000 0.962 85 T HN -0.154 8.122 8.240 0.061 0.000 0.438 86 V N 6.280 126.251 119.914 0.094 0.000 2.841 86 V HA 0.493 nan 4.120 nan 0.000 0.310 86 V C -1.598 174.550 176.094 0.090 0.000 1.090 86 V CA -1.741 60.615 62.300 0.094 0.000 0.930 86 V CB 4.512 36.408 31.823 0.123 0.000 1.014 86 V HN 0.752 9.004 8.190 0.102 0.000 0.425 87 G N 4.712 113.555 108.800 0.072 0.000 2.442 87 G HA2 0.078 nan 3.960 nan 0.000 0.249 87 G HA3 0.078 nan 3.960 nan 0.000 0.249 87 G C 0.135 175.077 174.900 0.071 0.000 1.263 87 G CA -0.025 45.116 45.100 0.068 0.000 0.846 87 G HN 0.057 8.385 8.290 0.062 0.000 0.555 88 V N 3.471 123.430 119.914 0.076 0.000 2.490 88 V HA -0.416 nan 4.120 nan 0.000 0.250 88 V C 1.737 177.865 176.094 0.058 0.000 1.061 88 V CA 3.635 65.979 62.300 0.072 0.000 1.064 88 V CB -0.461 31.404 31.823 0.070 0.000 0.670 88 V HN -0.032 8.206 8.190 0.080 0.000 0.461 89 S N -1.318 114.412 115.700 0.051 0.000 2.402 89 S HA -0.291 nan 4.470 nan 0.000 0.229 89 S C 1.932 176.535 174.600 0.004 0.000 1.021 89 S CA 3.559 61.778 58.200 0.032 0.000 0.974 89 S CB -0.226 62.994 63.200 0.033 0.000 0.800 89 S HN 0.093 8.425 8.310 0.057 0.012 0.484 90 V N 3.184 123.105 119.914 0.011 0.000 2.358 90 V HA -0.314 nan 4.120 nan 0.000 0.246 90 V C 1.768 177.843 176.094 -0.032 0.000 1.047 90 V CA 3.552 65.845 62.300 -0.012 0.000 1.035 90 V CB -0.731 31.095 31.823 0.005 0.000 0.658 90 V HN -0.802 7.272 8.190 0.029 0.133 0.452 91 L N -2.326 118.903 121.223 0.010 0.000 2.093 91 L HA -0.345 nan 4.340 nan 0.000 0.208 91 L C 2.031 178.894 176.870 -0.012 0.000 1.085 91 L CA 3.022 57.878 54.840 0.026 0.000 0.755 91 L CB -0.868 41.248 42.059 0.096 0.000 0.904 91 L HN -0.527 7.725 8.230 0.036 0.000 0.435 92 A N -1.273 121.539 122.820 -0.013 0.000 1.969 92 A HA -0.295 nan 4.320 nan 0.000 0.218 92 A C 2.074 179.543 177.584 -0.191 0.000 1.169 92 A CA 3.146 55.146 52.037 -0.062 0.000 0.635 92 A CB -0.951 18.058 19.000 0.015 0.000 0.810 92 A HN 0.132 8.207 8.150 0.010 0.081 0.445 93 E N -1.481 118.636 120.200 -0.139 0.000 2.106 93 E HA -0.273 nan 4.350 nan 0.000 0.192 93 E C 2.524 179.024 176.600 -0.166 0.000 0.984 93 E CA 2.922 59.229 56.400 -0.155 0.000 0.806 93 E CB -0.229 29.407 29.700 -0.107 0.000 0.750 93 E HN -0.267 7.936 8.360 -0.090 0.102 0.458 94 R N -0.933 119.471 120.500 -0.160 0.000 2.096 94 R HA -0.248 nan 4.340 nan 0.000 0.235 94 R C 2.282 178.491 176.300 -0.151 0.000 1.127 94 R CA 3.038 59.030 56.100 -0.181 0.000 0.968 94 R CB -0.011 30.132 30.300 -0.263 0.000 0.861 94 R HN -0.598 7.488 8.270 -0.141 0.100 0.440 95 C N -1.447 117.764 119.300 -0.148 0.000 2.453 95 C HA -0.197 nan 4.460 nan 0.000 0.277 95 C C 1.888 176.753 174.990 -0.208 0.000 1.262 95 C CA 3.315 62.243 59.018 -0.149 0.000 1.718 95 C CB -1.300 26.360 27.740 -0.135 0.000 2.031 95 C HN -0.476 7.566 8.230 -0.145 0.100 0.480 96 K N -0.646 119.569 120.400 -0.309 0.000 2.063 96 K HA -0.398 nan 4.320 nan 0.000 0.208 96 K C 2.713 179.205 176.600 -0.180 0.000 1.048 96 K CA 3.259 59.364 56.287 -0.303 0.000 0.928 96 K CB -0.375 31.914 32.500 -0.353 0.000 0.713 96 K HN -0.285 7.756 8.250 -0.347 0.000 0.442 97 K N -4.085 116.224 120.400 -0.152 0.000 2.439 97 K HA -0.126 nan 4.320 nan 0.000 0.197 97 K C 0.522 177.068 176.600 -0.090 0.000 1.041 97 K CA 1.136 57.357 56.287 -0.110 0.000 0.970 97 K CB -0.339 32.100 32.500 -0.102 0.000 0.773 97 K HN -0.677 7.462 8.250 -0.167 0.011 0.479 98 N N -1.409 117.234 118.700 -0.094 0.000 2.541 98 N HA 0.122 nan 4.740 nan 0.000 0.297 98 N C -1.529 173.939 175.510 -0.070 0.000 1.503 98 N CA -1.002 52.006 53.050 -0.069 0.000 0.919 98 N CB -0.054 38.401 38.487 -0.054 0.000 1.305 98 N HN -0.630 7.499 8.380 -0.115 0.181 0.501 99 N N -1.056 117.597 118.700 -0.078 0.000 2.747 99 N HA -0.344 nan 4.740 nan 0.000 0.249 99 N C -0.197 175.260 175.510 -0.089 0.000 1.107 99 N CA 0.904 53.910 53.050 -0.073 0.000 0.707 99 N CB -1.055 37.399 38.487 -0.054 0.000 1.054 99 N HN -0.178 8.089 8.380 -0.083 0.063 0.555 100 G N -6.650 102.082 108.800 -0.113 0.000 2.159 100 G HA2 -0.619 nan 3.960 nan 0.000 0.256 100 G HA3 -0.619 nan 3.960 nan 0.000 0.256 100 G C -1.927 172.888 174.900 -0.143 0.000 0.977 100 G CA 0.420 45.448 45.100 -0.121 0.000 0.652 100 G HN 0.529 8.638 8.290 -0.128 0.104 0.531 101 K N 0.100 120.436 120.400 -0.108 0.000 2.482 101 K HA 0.711 nan 4.320 nan 0.000 0.251 101 K C -2.364 174.216 176.600 -0.033 0.000 0.936 101 K CA -1.387 54.846 56.287 -0.089 0.000 0.791 101 K CB 3.355 35.803 32.500 -0.086 0.000 1.213 101 K HN -0.807 7.329 8.250 -0.093 0.058 0.428 102 A N 5.026 127.855 122.820 0.015 0.000 2.427 102 A HA 0.434 nan 4.320 nan 0.000 0.298 102 A C -2.454 175.229 177.584 0.164 0.000 1.036 102 A CA -0.692 51.422 52.037 0.127 0.000 0.701 102 A CB 3.610 22.724 19.000 0.190 0.000 1.250 102 A HN 1.038 9.184 8.150 -0.007 0.000 0.412 103 E N 2.237 122.540 120.200 0.171 0.000 2.218 103 E HA 0.913 nan 4.350 nan 0.000 0.263 103 E C -1.231 175.445 176.600 0.126 0.000 0.879 103 E CA -0.836 55.562 56.400 -0.004 0.000 0.762 103 E CB 2.079 31.743 29.700 -0.059 0.000 1.166 103 E HN 0.326 8.794 8.360 0.180 0.000 0.415 104 F N -0.617 119.268 119.950 -0.109 0.000 2.807 104 F HA 0.312 nan 4.527 nan 0.000 0.316 104 F C -2.608 173.133 175.800 -0.098 0.000 1.162 104 F CA -1.521 56.449 58.000 -0.049 0.000 0.910 104 F CB 1.270 40.285 39.000 0.026 0.000 1.314 104 F HN 0.265 8.148 8.300 -0.695 0.000 0.454 105 W N -0.281 121.149 121.300 0.217 0.000 2.351 105 W HA 0.473 nan 4.660 nan 0.000 0.311 105 W C -1.447 175.239 176.519 0.279 0.000 1.168 105 W CA -0.490 56.943 57.345 0.146 0.000 1.200 105 W CB 1.185 30.712 29.460 0.112 0.000 1.221 105 W HN 0.012 8.531 8.180 0.564 0.000 0.519 106 L N 4.724 126.211 121.223 0.440 0.000 2.313 106 L HA 0.397 nan 4.340 nan 0.000 0.283 106 L C -1.825 175.232 176.870 0.313 0.000 1.013 106 L CA -1.626 53.453 54.840 0.399 0.000 0.816 106 L CB 3.159 45.436 42.059 0.364 0.000 1.236 106 L HN 0.856 9.306 8.230 0.366 0.000 0.419 107 D N 6.061 126.605 120.400 0.241 0.000 2.302 107 D HA 0.402 nan 4.640 nan 0.000 0.248 107 D C -0.922 175.461 176.300 0.138 0.000 1.094 107 D CA 0.555 54.658 54.000 0.171 0.000 0.897 107 D CB 0.982 41.856 40.800 0.123 0.000 1.200 107 D HN 0.133 8.644 8.370 0.235 0.000 0.429 108 L N 2.238 123.529 121.223 0.113 0.000 2.322 108 L HA 0.532 nan 4.340 nan 0.000 0.269 108 L C -0.871 176.033 176.870 0.057 0.000 1.012 108 L CA -1.741 53.148 54.840 0.082 0.000 0.815 108 L CB 2.150 44.252 42.059 0.070 0.000 1.295 108 L HN 0.586 8.790 8.230 0.113 0.094 0.438 109 Q N 0.136 119.962 119.800 0.042 0.000 2.256 109 Q HA 0.480 nan 4.340 nan 0.000 0.257 109 Q C -0.697 175.314 176.000 0.019 0.000 0.936 109 Q CA -2.468 53.353 55.803 0.030 0.000 0.903 109 Q CB 1.342 30.097 28.738 0.027 0.000 1.263 109 Q HN 0.622 8.804 8.270 0.041 0.112 0.440 110 P HA 0.014 nan 4.420 nan 0.000 0.235 110 P C -0.684 176.628 177.300 0.019 0.000 1.177 110 P CA 1.733 64.843 63.100 0.016 0.000 0.785 110 P CB 0.481 32.187 31.700 0.010 0.000 0.885 111 Q N -4.624 115.190 119.800 0.023 0.000 1.891 111 Q HA 0.098 nan 4.340 nan 0.000 0.206 111 Q C -1.290 174.732 176.000 0.036 0.000 0.710 111 Q CA -0.049 55.769 55.803 0.025 0.000 0.840 111 Q CB 1.693 30.440 28.738 0.015 0.000 1.211 111 Q HN -0.019 8.265 8.270 0.023 0.000 0.424 112 A N -0.808 122.044 122.820 0.053 0.000 2.257 112 A HA 0.359 nan 4.320 nan 0.000 0.290 112 A C -1.793 175.865 177.584 0.123 0.000 1.201 112 A CA -0.529 51.558 52.037 0.084 0.000 0.863 112 A CB 1.497 20.559 19.000 0.103 0.000 1.256 112 A HN -0.535 7.642 8.150 0.046 0.000 0.506 113 K N -5.593 114.923 120.400 0.193 0.000 2.527 113 K HA 0.825 nan 4.320 nan 0.000 0.260 113 K C -1.671 175.212 176.600 0.472 0.000 0.937 113 K CA -1.377 55.092 56.287 0.303 0.000 0.826 113 K CB 3.895 36.571 32.500 0.293 0.000 1.359 113 K HN 0.260 8.632 8.250 0.204 0.000 0.434 114 V N -4.210 115.973 119.914 0.449 0.000 2.604 114 V HA 0.820 nan 4.120 nan 0.000 0.305 114 V C -1.726 174.468 176.094 0.166 0.000 1.043 114 V CA -2.873 59.660 62.300 0.387 0.000 0.888 114 V CB 2.332 34.331 31.823 0.292 0.000 0.995 114 V HN 0.706 9.127 8.190 0.385 0.000 0.429 115 L N 4.996 126.089 121.223 -0.215 0.000 2.278 115 L HA 0.645 nan 4.340 nan 0.000 0.287 115 L C -1.412 175.251 176.870 -0.345 0.000 1.072 115 L CA -0.648 53.727 54.840 -0.774 0.000 0.819 115 L CB 0.889 42.262 42.059 -1.144 0.000 1.176 115 L HN 0.484 8.575 8.230 -0.049 0.110 0.435 116 M N 5.415 124.700 119.600 -0.525 0.000 2.508 116 M HA 0.562 nan 4.480 nan 0.000 0.327 116 M C -2.169 173.796 176.300 -0.559 0.000 1.160 116 M CA -1.141 53.851 55.300 -0.514 0.000 0.980 116 M CB 3.912 36.111 32.600 -0.669 0.000 1.693 116 M HN 0.766 8.615 8.290 -0.734 0.000 0.452 117 C N 3.858 122.926 119.300 -0.388 0.000 2.346 117 C HA 0.786 nan 4.460 nan 0.000 0.326 117 C C -2.162 172.685 174.990 -0.237 0.000 1.224 117 C CA -1.555 57.304 59.018 -0.265 0.000 1.408 117 C CB 0.665 28.294 27.740 -0.185 0.000 2.089 117 C HN 0.367 8.369 8.230 -0.379 0.000 0.456 118 V N 8.521 128.348 119.914 -0.145 0.000 2.604 118 V HA 0.638 nan 4.120 nan 0.000 0.305 118 V C -2.005 174.028 176.094 -0.101 0.000 1.043 118 V CA -1.152 61.080 62.300 -0.112 0.000 0.888 118 V CB 3.137 34.957 31.823 -0.006 0.000 0.995 118 V HN 1.185 9.320 8.190 -0.091 0.000 0.429 119 Q N 3.051 122.761 119.800 -0.149 0.000 2.375 119 Q HA 0.753 nan 4.340 nan 0.000 0.271 119 Q C -2.097 173.684 176.000 -0.366 0.000 1.074 119 Q CA -1.897 53.734 55.803 -0.287 0.000 0.808 119 Q CB 4.531 33.041 28.738 -0.380 0.000 1.327 119 Q HN 0.516 8.703 8.270 -0.137 0.000 0.441 120 Y N 4.920 124.870 120.300 -0.584 0.000 2.328 120 Y HA 0.438 nan 4.550 nan 0.000 0.337 120 Y C -1.572 173.863 175.900 -0.775 0.000 1.008 120 Y CA -0.739 57.051 58.100 -0.516 0.000 1.129 120 Y CB 1.750 40.023 38.460 -0.313 0.000 1.185 120 Y HN 0.335 8.424 8.280 -0.319 0.000 0.476 121 F N 7.115 126.493 119.950 -0.954 0.000 2.532 121 F HA 0.351 nan 4.527 nan 0.000 0.321 121 F C -0.456 174.767 175.800 -0.962 0.000 1.089 121 F CA -1.109 56.338 58.000 -0.922 0.000 0.926 121 F CB 2.973 41.232 39.000 -1.236 0.000 1.168 121 F HN 0.707 8.409 8.300 -0.997 0.000 0.459 122 L N 1.726 122.740 121.223 -0.348 0.000 2.375 122 L HA -0.005 nan 4.340 nan 0.000 0.215 122 L C 0.164 177.013 176.870 -0.035 0.000 1.108 122 L CA 1.559 56.271 54.840 -0.214 0.000 0.830 122 L CB 0.587 42.602 42.059 -0.073 0.000 0.959 122 L HN 0.426 8.547 8.230 -0.182 0.000 0.457 123 E N 0.000 120.218 120.200 0.031 0.000 2.725 123 E HA 0.000 nan 4.350 nan 0.000 0.291 123 E CA 0.000 56.488 56.400 0.147 0.000 0.976 123 E CB 0.000 29.750 29.700 0.083 0.000 0.812 123 E HN 0.000 8.359 8.360 -0.002 0.000 0.440