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 3dy3_1_R DATA FIRST_RESID 9 DATA SEQUENCE DRGESDFSPS GNLFQVEYSL EAIKLGSTAI GIATKEGVVL GVEKRATSPL DATA SEQUENCE LESDSIEKIV EIDRHIGCAM SGLTADARSM IEHARTAAVT HNLYYDEDIN DATA SEQUENCE VESLTQSVCD LALRFXERLM SRPFGVALLI AGHDADGYQL FHAEPSGTFY DATA SEQUENCE RYNAKAIGSG SEGAQAELLN EWXXXLTLKE AELLVLKILK QVMEXXEKLD DATA SEQUENCE EAQLSCITKQ DGFKIYDNEK TAELIXKELK EKEAAE 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.289 176.300 -0.018 0.000 2.045 9 D CA 0.000 53.991 54.000 -0.016 0.000 0.868 9 D CB 0.000 40.791 40.800 -0.014 0.000 0.688 10 R N 0.474 120.963 120.500 -0.019 0.000 2.515 10 R HA 0.597 4.937 4.340 0.000 0.000 0.278 10 R C 0.491 176.793 176.300 0.004 0.000 1.107 10 R CA -0.054 56.036 56.100 -0.016 0.000 0.945 10 R CB 1.352 31.613 30.300 -0.065 0.000 1.219 10 R HN 0.430 nan 8.270 nan 0.000 0.434 11 G N 1.341 110.154 108.800 0.021 0.000 2.347 11 G HA2 -0.219 3.741 3.960 0.000 0.000 0.426 11 G HA3 -0.219 3.741 3.960 0.000 0.000 0.426 11 G C 0.477 175.403 174.900 0.043 0.000 1.302 11 G CA 0.799 45.916 45.100 0.028 0.000 1.226 11 G HN 0.994 nan 8.290 nan 0.000 0.684 12 E N -2.377 117.802 120.200 -0.036 0.000 5.213 12 E HA -0.400 3.950 4.350 0.000 0.000 0.165 12 E C 0.644 177.228 176.600 -0.027 0.000 1.209 12 E CA 2.459 58.843 56.400 -0.027 0.000 1.680 12 E CB -0.718 28.965 29.700 -0.027 0.000 1.839 12 E HN 1.823 nan 8.360 nan 0.000 0.295 13 S N -2.103 113.628 115.700 0.053 0.000 2.514 13 S HA 0.191 4.661 4.470 0.000 0.000 0.296 13 S C -0.236 174.289 174.600 -0.126 0.000 0.634 13 S CA -0.040 58.138 58.200 -0.037 0.000 1.427 13 S CB -0.242 62.872 63.200 -0.143 0.000 1.730 13 S HN 0.348 nan 8.310 nan 0.000 0.457 14 D N -0.057 120.291 120.400 -0.086 0.000 5.123 14 D HA 0.071 4.711 4.640 0.000 0.000 0.133 14 D C -0.854 175.400 176.300 -0.078 0.000 0.613 14 D CA 1.270 55.244 54.000 -0.043 0.000 0.974 14 D CB -1.185 39.623 40.800 0.013 0.000 0.718 14 D HN 0.870 nan 8.370 nan 0.000 0.591 15 F N 0.232 120.192 119.950 0.016 0.000 2.619 15 F HA 0.531 5.058 4.527 0.000 0.000 0.308 15 F C 0.187 175.812 175.800 -0.293 0.000 1.097 15 F CA -0.489 57.411 58.000 -0.167 0.000 0.953 15 F CB 1.981 40.921 39.000 -0.100 0.000 1.287 15 F HN 0.240 nan 8.300 nan 0.000 0.446 16 S N 1.579 117.019 115.700 -0.432 0.000 2.669 16 S HA 0.465 4.935 4.470 0.000 0.000 0.270 16 S C -2.286 172.261 174.600 -0.087 0.000 1.225 16 S CA -1.153 56.724 58.200 -0.539 0.000 0.991 16 S CB 1.472 64.193 63.200 -0.799 0.000 0.987 16 S HN 0.385 nan 8.310 nan 0.000 0.552 17 P HA 0.029 nan 4.420 nan 0.000 0.236 17 P C 0.796 178.081 177.300 -0.025 0.000 1.172 17 P CA 0.575 63.686 63.100 0.019 0.000 0.759 17 P CB -0.458 31.276 31.700 0.058 0.000 0.843 18 S N -1.342 114.154 115.700 -0.340 0.000 2.723 18 S HA -0.118 4.352 4.470 0.000 0.000 0.255 18 S C 2.047 176.536 174.600 -0.186 0.000 0.981 18 S CA 0.735 58.819 58.200 -0.192 0.000 0.986 18 S CB -1.852 61.263 63.200 -0.141 0.000 0.770 18 S HN 0.360 nan 8.310 nan 0.000 0.546 19 G N 2.317 111.062 108.800 -0.092 0.000 2.650 19 G HA2 -0.521 3.439 3.960 0.000 0.000 0.246 19 G HA3 -0.521 3.439 3.960 0.000 0.000 0.246 19 G C 0.259 175.197 174.900 0.064 0.000 0.999 19 G CA 1.000 46.025 45.100 -0.124 0.000 0.671 19 G HN 1.094 nan 8.290 nan 0.000 0.579 20 N N 0.506 119.209 118.700 0.004 0.000 2.071 20 N HA 0.057 4.797 4.740 0.000 0.000 0.254 20 N C 0.582 176.092 175.510 0.000 0.000 1.227 20 N CA 0.913 53.964 53.050 0.002 0.000 0.851 20 N CB -0.209 38.279 38.487 0.001 0.000 1.062 20 N HN 1.406 nan 8.380 nan 0.000 0.471 21 L N -1.413 119.695 121.223 -0.192 0.000 3.133 21 L HA -0.290 4.050 4.340 0.000 0.000 0.532 21 L C 0.756 177.442 176.870 -0.306 0.000 1.002 21 L CA 0.156 54.794 54.840 -0.337 0.000 1.276 21 L CB -0.859 41.041 42.059 -0.265 0.000 1.195 21 L HN 0.590 nan 8.230 nan 0.000 0.594 22 F N 0.765 120.545 119.950 -0.283 0.000 2.032 22 F HA -0.345 4.182 4.527 0.000 0.000 0.297 22 F C 2.391 177.726 175.800 -0.774 0.000 1.125 22 F CA 2.072 59.714 58.000 -0.596 0.000 1.202 22 F CB -0.271 38.433 39.000 -0.493 0.000 0.958 22 F HN 0.638 nan 8.300 nan 0.000 0.491 23 Q N 0.223 119.896 119.800 -0.212 0.000 2.152 23 Q HA -0.170 4.170 4.340 0.000 0.000 0.206 23 Q C 2.472 178.362 176.000 -0.183 0.000 0.985 23 Q CA 1.456 57.154 55.803 -0.174 0.000 0.863 23 Q CB -0.963 27.704 28.738 -0.118 0.000 0.904 23 Q HN 0.355 nan 8.270 nan 0.000 0.422 24 V N 1.094 120.912 119.914 -0.159 0.000 2.379 24 V HA -0.176 3.944 4.120 0.000 0.000 0.245 24 V C 2.232 178.295 176.094 -0.052 0.000 1.044 24 V CA 1.437 63.675 62.300 -0.103 0.000 1.036 24 V CB -0.342 31.465 31.823 -0.027 0.000 0.664 24 V HN 0.245 nan 8.190 nan 0.000 0.453 25 E N -0.219 119.927 120.200 -0.089 0.000 2.051 25 E HA -0.190 4.160 4.350 0.000 0.000 0.192 25 E C 2.219 178.914 176.600 0.157 0.000 0.991 25 E CA 1.482 57.884 56.400 0.003 0.000 0.799 25 E CB -0.442 29.238 29.700 -0.034 0.000 0.748 25 E HN 0.661 nan 8.360 nan 0.000 0.449 26 Y N 1.094 121.426 120.300 0.052 0.000 2.224 26 Y HA -0.122 4.428 4.550 0.000 0.000 0.289 26 Y C 2.744 178.650 175.900 0.010 0.000 1.146 26 Y CA 0.681 58.803 58.100 0.036 0.000 1.182 26 Y CB -1.304 37.177 38.460 0.034 0.000 0.983 26 Y HN -0.005 nan 8.280 nan 0.000 0.524 27 S N 0.088 115.872 115.700 0.141 0.000 2.365 27 S HA -0.173 4.297 4.470 0.000 0.000 0.225 27 S C 2.053 176.697 174.600 0.073 0.000 1.039 27 S CA 1.261 59.496 58.200 0.059 0.000 1.033 27 S CB -0.412 62.775 63.200 -0.021 0.000 0.887 27 S HN 0.237 nan 8.310 nan 0.000 0.447 28 L N 2.044 123.316 121.223 0.081 0.000 2.127 28 L HA -0.029 4.311 4.340 0.000 0.000 0.211 28 L C 2.616 179.536 176.870 0.082 0.000 1.089 28 L CA 1.618 56.508 54.840 0.083 0.000 0.757 28 L CB -1.274 40.835 42.059 0.084 0.000 0.899 28 L HN 0.327 nan 8.230 nan 0.000 0.434 29 E N -0.399 119.859 120.200 0.096 0.000 2.051 29 E HA -0.142 4.208 4.350 0.000 0.000 0.192 29 E C 2.343 178.973 176.600 0.049 0.000 0.991 29 E CA 1.351 57.794 56.400 0.072 0.000 0.799 29 E CB -0.453 29.290 29.700 0.071 0.000 0.748 29 E HN 0.423 nan 8.360 nan 0.000 0.449 30 A N 1.311 124.161 122.820 0.050 0.000 1.948 30 A HA -0.175 4.145 4.320 0.000 0.000 0.220 30 A C 2.322 179.927 177.584 0.036 0.000 1.177 30 A CA 1.272 53.331 52.037 0.035 0.000 0.636 30 A CB -0.732 18.289 19.000 0.036 0.000 0.815 30 A HN 0.210 nan 8.150 nan 0.000 0.449 31 I N -0.877 119.721 120.570 0.047 0.000 2.546 31 I HA -0.216 3.954 4.170 0.000 0.000 0.255 31 I C 2.185 178.324 176.117 0.037 0.000 1.163 31 I CA 1.224 62.553 61.300 0.048 0.000 1.457 31 I CB -0.237 37.804 38.000 0.068 0.000 1.092 31 I HN 0.302 nan 8.210 nan 0.000 0.434 32 K N 0.809 121.230 120.400 0.035 0.000 2.283 32 K HA -0.056 4.264 4.320 0.000 0.000 0.202 32 K C 1.791 178.400 176.600 0.014 0.000 1.048 32 K CA 1.023 57.324 56.287 0.024 0.000 0.948 32 K CB -0.019 32.496 32.500 0.026 0.000 0.742 32 K HN 0.358 nan 8.250 nan 0.000 0.458 33 L N 0.339 121.571 121.223 0.015 0.000 2.554 33 L HA 0.079 4.419 4.340 0.000 0.000 0.226 33 L C 1.319 178.193 176.870 0.007 0.000 1.137 33 L CA -0.376 54.469 54.840 0.008 0.000 0.863 33 L CB -0.481 41.582 42.059 0.008 0.000 0.985 33 L HN 0.081 nan 8.230 nan 0.000 0.451 34 G N -0.135 108.671 108.800 0.010 0.000 2.606 34 G HA2 0.210 4.170 3.960 0.000 0.000 0.252 34 G HA3 0.210 4.170 3.960 0.000 0.000 0.252 34 G C 0.001 174.901 174.900 0.001 0.000 1.206 34 G CA -0.338 44.767 45.100 0.008 0.000 0.861 34 G HN 0.090 nan 8.290 nan 0.000 0.561 35 S N -0.484 115.216 115.700 -0.001 0.000 2.568 35 S HA 0.193 4.663 4.470 0.000 0.000 0.282 35 S C 0.860 175.453 174.600 -0.012 0.000 1.338 35 S CA -0.146 58.051 58.200 -0.006 0.000 1.045 35 S CB 0.682 63.879 63.200 -0.004 0.000 0.873 35 S HN 0.644 nan 8.310 nan 0.000 0.516 36 T N 2.920 117.464 114.554 -0.017 0.000 2.928 36 T HA 0.436 4.786 4.350 0.000 0.000 0.305 36 T C 0.135 174.817 174.700 -0.031 0.000 1.035 36 T CA -0.079 62.005 62.100 -0.027 0.000 1.145 36 T CB 0.389 69.241 68.868 -0.028 0.000 0.963 36 T HN 0.735 nan 8.240 nan 0.000 0.545 37 A N 3.684 126.477 122.820 -0.045 0.000 2.398 37 A HA 0.796 5.116 4.320 0.000 0.000 0.301 37 A C -0.832 176.709 177.584 -0.071 0.000 1.041 37 A CA -0.738 51.271 52.037 -0.046 0.000 0.711 37 A CB 1.016 19.994 19.000 -0.036 0.000 1.240 37 A HN 0.804 nan 8.150 nan 0.000 0.420 38 I N 1.313 121.845 120.570 -0.063 0.000 2.647 38 I HA 0.668 4.838 4.170 0.000 0.000 0.295 38 I C 0.351 176.432 176.117 -0.060 0.000 1.078 38 I CA -0.692 60.562 61.300 -0.076 0.000 1.048 38 I CB 2.792 40.757 38.000 -0.059 0.000 1.239 38 I HN 0.769 nan 8.210 nan 0.000 0.421 39 G N 6.043 114.799 108.800 -0.073 0.000 2.617 39 G HA2 0.816 4.776 3.960 0.000 0.000 0.306 39 G HA3 0.816 4.776 3.960 0.000 0.000 0.306 39 G C -1.254 173.627 174.900 -0.032 0.000 1.360 39 G CA -0.381 44.695 45.100 -0.040 0.000 0.983 39 G HN 0.446 nan 8.290 nan 0.000 0.496 40 I N 1.360 121.937 120.570 0.011 0.000 2.533 40 I HA 0.567 4.737 4.170 0.000 0.000 0.290 40 I C 0.239 176.412 176.117 0.094 0.000 1.056 40 I CA -0.977 60.361 61.300 0.063 0.000 1.057 40 I CB 2.313 40.386 38.000 0.122 0.000 1.240 40 I HN 0.595 nan 8.210 nan 0.000 0.423 41 A N 4.046 126.944 122.820 0.131 0.000 2.312 41 A HA 0.898 5.218 4.320 0.000 0.000 0.326 41 A C -0.153 177.596 177.584 0.275 0.000 1.172 41 A CA -0.366 51.764 52.037 0.154 0.000 0.821 41 A CB 1.107 20.170 19.000 0.106 0.000 1.166 41 A HN 0.745 nan 8.150 nan 0.000 0.493 42 T N -1.141 113.486 114.554 0.122 0.000 2.894 42 T HA 0.415 4.765 4.350 0.000 0.000 0.309 42 T C 0.118 174.811 174.700 -0.013 0.000 1.208 42 T CA -0.809 61.342 62.100 0.084 0.000 1.016 42 T CB 1.310 70.178 68.868 0.001 0.000 1.192 42 T HN 0.514 nan 8.240 nan 0.000 0.491 43 K N 0.401 120.835 120.400 0.057 0.000 2.589 43 K HA -0.024 4.296 4.320 0.000 0.000 0.195 43 K C 1.144 177.753 176.600 0.015 0.000 1.040 43 K CA 1.028 57.387 56.287 0.119 0.000 0.950 43 K CB 0.041 32.613 32.500 0.119 0.000 0.781 43 K HN 0.661 nan 8.250 nan 0.000 0.486 44 E N -0.336 119.750 120.200 -0.190 0.000 2.526 44 E HA 0.123 4.473 4.350 0.000 0.000 0.208 44 E C 0.255 176.513 176.600 -0.571 0.000 0.997 44 E CA -0.275 55.984 56.400 -0.235 0.000 0.961 44 E CB 1.074 30.705 29.700 -0.115 0.000 1.030 44 E HN 0.345 nan 8.360 nan 0.000 0.483 45 G N -0.162 107.993 108.800 -1.075 0.000 2.369 45 G HA2 0.033 3.993 3.960 0.000 0.000 0.295 45 G HA3 0.033 3.993 3.960 0.000 0.000 0.295 45 G C -1.555 173.077 174.900 -0.448 0.000 1.298 45 G CA -0.893 43.552 45.100 -1.092 0.000 0.940 45 G HN -0.023 nan 8.290 nan 0.000 0.536 46 V N -0.218 119.612 119.914 -0.141 0.000 2.588 46 V HA 0.692 4.812 4.120 0.000 0.000 0.304 46 V C 0.212 176.316 176.094 0.017 0.000 1.042 46 V CA -0.808 61.496 62.300 0.007 0.000 0.877 46 V CB 1.547 33.440 31.823 0.116 0.000 0.996 46 V HN 0.862 nan 8.190 nan 0.000 0.425 47 V N 5.411 125.328 119.914 0.005 0.000 2.532 47 V HA 0.567 4.687 4.120 0.000 0.000 0.295 47 V C -0.583 175.493 176.094 -0.031 0.000 1.041 47 V CA -0.601 61.678 62.300 -0.035 0.000 0.926 47 V CB 1.717 33.521 31.823 -0.031 0.000 0.992 47 V HN 0.599 nan 8.190 nan 0.000 0.457 48 L N 3.572 124.751 121.223 -0.073 0.000 2.406 48 L HA 0.871 5.211 4.340 0.000 0.000 0.272 48 L C 0.157 176.975 176.870 -0.087 0.000 0.980 48 L CA 0.223 55.041 54.840 -0.037 0.000 0.831 48 L CB 1.633 43.719 42.059 0.045 0.000 1.253 48 L HN 0.788 nan 8.230 nan 0.000 0.406 49 G N 2.821 111.582 108.800 -0.065 0.000 2.524 49 G HA2 0.722 4.682 3.960 0.000 0.000 0.310 49 G HA3 0.722 4.682 3.960 0.000 0.000 0.310 49 G C -1.511 173.364 174.900 -0.043 0.000 1.279 49 G CA -0.414 44.644 45.100 -0.070 0.000 0.974 49 G HN 0.747 nan 8.290 nan 0.000 0.484 50 V N -1.390 118.503 119.914 -0.036 0.000 3.114 50 V HA 0.778 4.898 4.120 0.000 0.000 0.308 50 V C -0.672 175.411 176.094 -0.018 0.000 1.168 50 V CA -1.192 61.094 62.300 -0.023 0.000 1.015 50 V CB 2.052 33.868 31.823 -0.012 0.000 1.050 50 V HN 0.843 nan 8.190 nan 0.000 0.433 51 E N 1.552 121.743 120.200 -0.015 0.000 2.081 51 E HA 0.337 4.687 4.350 0.000 0.000 0.281 51 E C 0.232 176.829 176.600 -0.006 0.000 0.986 51 E CA -0.609 55.785 56.400 -0.010 0.000 0.796 51 E CB 1.662 31.355 29.700 -0.011 0.000 1.085 51 E HN 0.714 nan 8.360 nan 0.000 0.398 52 K N 2.741 123.139 120.400 -0.003 0.000 1.987 52 K HA -0.144 4.176 4.320 0.000 0.000 0.216 52 K C 0.256 176.856 176.600 0.000 0.000 1.051 52 K CA 1.437 57.724 56.287 0.000 0.000 0.942 52 K CB -0.156 32.345 32.500 0.002 0.000 0.722 52 K HN 0.669 nan 8.250 nan 0.000 0.444 53 R N -0.670 119.830 120.500 -0.000 0.000 2.823 53 R HA -0.169 4.171 4.340 0.000 0.000 0.294 53 R C -1.377 174.924 176.300 0.001 0.000 0.952 53 R CA 0.167 56.267 56.100 -0.000 0.000 0.695 53 R CB -1.631 28.669 30.300 -0.001 0.000 1.795 53 R HN 0.321 nan 8.270 nan 0.000 0.468 54 A N 2.151 124.972 122.820 0.002 0.000 2.371 54 A HA 0.328 4.648 4.320 0.000 0.000 0.257 54 A C 1.419 179.004 177.584 0.002 0.000 1.089 54 A CA 0.272 52.310 52.037 0.003 0.000 0.794 54 A CB 0.698 19.700 19.000 0.003 0.000 1.029 54 A HN 0.720 nan 8.150 nan 0.000 0.488 55 T N -1.454 113.101 114.554 0.002 0.000 3.144 55 T HA 0.401 4.751 4.350 0.000 0.000 0.249 55 T C 0.378 175.079 174.700 0.002 0.000 1.089 55 T CA 0.483 62.584 62.100 0.002 0.000 0.989 55 T CB -0.469 68.400 68.868 0.002 0.000 0.992 55 T HN 1.349 nan 8.240 nan 0.000 0.540 56 S N 0.881 116.582 115.700 0.002 0.000 2.586 56 S HA 0.407 4.877 4.470 0.000 0.000 0.277 56 S C -2.571 172.030 174.600 0.002 0.000 1.131 56 S CA -0.855 57.346 58.200 0.002 0.000 0.848 56 S CB 1.604 64.806 63.200 0.002 0.000 1.091 56 S HN -0.050 nan 8.310 nan 0.000 0.453 57 P HA 0.110 nan 4.420 nan 0.000 0.229 57 P C 1.250 178.552 177.300 0.003 0.000 1.160 57 P CA 0.568 63.670 63.100 0.002 0.000 0.777 57 P CB -0.008 31.694 31.700 0.002 0.000 0.814 58 L N -0.814 120.411 121.223 0.003 0.000 2.554 58 L HA 0.078 4.418 4.340 0.000 0.000 0.226 58 L C 1.414 178.286 176.870 0.004 0.000 1.137 58 L CA -0.068 54.773 54.840 0.003 0.000 0.863 58 L CB -0.266 41.795 42.059 0.003 0.000 0.985 58 L HN 0.039 nan 8.230 nan 0.000 0.451 59 L N 2.050 123.275 121.223 0.004 0.000 2.315 59 L HA 0.158 4.498 4.340 0.000 0.000 0.283 59 L C 0.083 176.956 176.870 0.005 0.000 1.089 59 L CA 0.242 55.084 54.840 0.005 0.000 0.833 59 L CB 0.586 42.648 42.059 0.004 0.000 1.170 59 L HN 0.216 nan 8.230 nan 0.000 0.442 60 E N 3.245 123.448 120.200 0.006 0.000 2.161 60 E HA -0.056 4.294 4.350 0.000 0.000 0.263 60 E C 1.377 177.982 176.600 0.007 0.000 1.185 60 E CA 0.273 56.677 56.400 0.007 0.000 0.938 60 E CB 0.504 30.208 29.700 0.007 0.000 1.023 60 E HN 0.751 nan 8.360 nan 0.000 0.433 61 S N 3.294 118.998 115.700 0.007 0.000 2.440 61 S HA -0.220 4.250 4.470 0.000 0.000 0.240 61 S C 1.225 175.831 174.600 0.010 0.000 1.014 61 S CA 1.648 59.853 58.200 0.008 0.000 0.980 61 S CB -0.125 63.080 63.200 0.007 0.000 0.775 61 S HN 0.570 nan 8.310 nan 0.000 0.499 62 D N 1.837 122.243 120.400 0.011 0.000 2.363 62 D HA -0.006 4.635 4.640 0.000 0.000 0.220 62 D C 1.679 177.988 176.300 0.015 0.000 0.994 62 D CA 0.855 54.863 54.000 0.014 0.000 0.890 62 D CB -0.772 40.037 40.800 0.015 0.000 0.906 62 D HN 0.657 nan 8.370 nan 0.000 0.530 63 S N -0.079 115.628 115.700 0.013 0.000 2.671 63 S HA 0.120 4.590 4.470 0.000 0.000 0.220 63 S C 0.694 175.302 174.600 0.012 0.000 0.951 63 S CA -0.635 57.572 58.200 0.013 0.000 0.932 63 S CB -0.807 62.399 63.200 0.011 0.000 0.777 63 S HN 0.209 nan 8.310 nan 0.000 0.508 64 I N 2.333 122.911 120.570 0.013 0.000 2.310 64 I HA 0.282 4.452 4.170 0.000 0.000 0.287 64 I C 0.132 176.258 176.117 0.015 0.000 1.073 64 I CA -0.196 61.111 61.300 0.012 0.000 1.216 64 I CB 0.858 38.863 38.000 0.009 0.000 1.415 64 I HN 0.302 nan 8.210 nan 0.000 0.480 65 E N 6.925 127.134 120.200 0.016 0.000 1.993 65 E HA 0.202 4.552 4.350 0.000 0.000 0.271 65 E C 0.042 176.652 176.600 0.017 0.000 1.008 65 E CA -0.207 56.206 56.400 0.022 0.000 0.814 65 E CB 0.558 30.271 29.700 0.023 0.000 1.098 65 E HN 0.467 nan 8.360 nan 0.000 0.407 66 K N 3.834 124.246 120.400 0.020 0.000 2.413 66 K HA 0.323 4.643 4.320 0.000 0.000 0.204 66 K C -0.243 176.372 176.600 0.025 0.000 1.041 66 K CA -0.009 56.286 56.287 0.014 0.000 1.082 66 K CB 0.758 33.262 32.500 0.008 0.000 0.871 66 K HN 0.463 nan 8.250 nan 0.000 0.535 67 I N 1.919 122.520 120.570 0.051 0.000 2.512 67 I HA 0.227 4.397 4.170 0.000 0.000 0.287 67 I C -0.732 175.462 176.117 0.129 0.000 1.069 67 I CA -1.216 60.145 61.300 0.102 0.000 1.056 67 I CB 2.029 40.115 38.000 0.144 0.000 1.229 67 I HN -0.266 nan 8.210 nan 0.000 0.429 68 V N 1.780 121.716 119.914 0.036 0.000 3.040 68 V HA 0.586 4.706 4.120 0.000 0.000 0.312 68 V C -0.562 175.301 176.094 -0.386 0.000 1.115 68 V CA -0.791 61.479 62.300 -0.049 0.000 0.998 68 V CB 2.039 33.823 31.823 -0.064 0.000 1.042 68 V HN 0.820 nan 8.190 nan 0.000 0.433 69 E N 1.224 121.222 120.200 -0.337 0.000 2.200 69 E HA 0.478 4.828 4.350 0.000 0.000 0.283 69 E C -0.076 176.336 176.600 -0.315 0.000 1.015 69 E CA -0.451 55.610 56.400 -0.565 0.000 0.819 69 E CB 1.643 31.273 29.700 -0.116 0.000 1.081 69 E HN 0.764 nan 8.360 nan 0.000 0.397 70 I N 2.802 123.164 120.570 -0.348 0.000 2.810 70 I HA 0.110 4.280 4.170 0.000 0.000 0.262 70 I C 0.625 176.666 176.117 -0.127 0.000 1.131 70 I CA 0.301 61.477 61.300 -0.208 0.000 1.453 70 I CB 0.399 38.265 38.000 -0.223 0.000 1.161 70 I HN 0.549 nan 8.210 nan 0.000 0.444 71 D N -1.622 118.710 120.400 -0.114 0.000 2.759 71 D HA 0.234 4.874 4.640 0.000 0.000 0.321 71 D C 0.419 176.784 176.300 0.107 0.000 1.267 71 D CA -0.582 53.438 54.000 0.033 0.000 0.933 71 D CB 1.350 42.231 40.800 0.136 0.000 1.431 71 D HN -0.281 nan 8.370 nan 0.000 0.504 72 R N -0.651 119.983 120.500 0.224 0.000 2.189 72 R HA -0.092 4.248 4.340 0.000 0.000 0.223 72 R C 0.906 177.397 176.300 0.320 0.000 1.092 72 R CA 1.124 57.365 56.100 0.235 0.000 0.989 72 R CB -0.071 30.328 30.300 0.165 0.000 0.876 72 R HN 0.425 nan 8.270 nan 0.000 0.457 73 H N -1.994 117.138 119.070 0.103 0.000 2.581 73 H HA 0.344 4.900 4.556 0.000 0.000 0.275 73 H C -0.293 175.107 175.328 0.119 0.000 1.126 73 H CA -0.443 55.689 56.048 0.140 0.000 1.097 73 H CB -0.115 29.724 29.762 0.129 0.000 1.626 73 H HN 0.023 nan 8.280 nan 0.000 0.565 74 I N 0.671 121.139 120.570 -0.171 0.000 2.610 74 I HA 0.521 4.691 4.170 0.000 0.000 0.289 74 I C -0.382 175.516 176.117 -0.364 0.000 1.163 74 I CA -0.814 60.324 61.300 -0.270 0.000 1.044 74 I CB 2.486 40.232 38.000 -0.423 0.000 1.251 74 I HN 0.306 nan 8.210 nan 0.000 0.424 75 G N 3.710 112.279 108.800 -0.385 0.000 2.680 75 G HA2 0.766 4.726 3.960 0.000 0.000 0.290 75 G HA3 0.766 4.726 3.960 0.000 0.000 0.290 75 G C -1.424 173.290 174.900 -0.310 0.000 1.355 75 G CA -0.681 43.911 45.100 -0.847 0.000 0.903 75 G HN 0.862 nan 8.290 nan 0.000 0.474 76 C N -0.976 118.172 119.300 -0.253 0.000 3.173 76 C HA 0.962 5.422 4.460 0.000 0.000 0.310 76 C C -0.078 174.902 174.990 -0.017 0.000 1.306 76 C CA -0.242 58.731 59.018 -0.076 0.000 1.426 76 C CB 1.051 28.741 27.740 -0.084 0.000 1.800 76 C HN 1.667 nan 8.230 nan 0.000 0.470 77 A N 3.732 126.561 122.820 0.014 0.000 2.350 77 A HA 0.916 5.236 4.320 0.000 0.000 0.324 77 A C -0.402 177.187 177.584 0.008 0.000 1.118 77 A CA -0.574 51.474 52.037 0.017 0.000 0.783 77 A CB 1.204 20.216 19.000 0.020 0.000 1.236 77 A HN 1.588 nan 8.150 nan 0.000 0.457 78 M N 0.324 119.925 119.600 0.002 0.000 2.724 78 M HA 0.862 5.342 4.480 0.000 0.000 0.310 78 M C -0.525 175.778 176.300 0.005 0.000 1.217 78 M CA -0.563 54.737 55.300 0.002 0.000 0.894 78 M CB 2.113 34.704 32.600 -0.014 0.000 1.719 78 M HN 0.605 nan 8.290 nan 0.000 0.479 79 S N 0.141 115.849 115.700 0.014 0.000 2.566 79 S HA 0.837 5.307 4.470 0.000 0.000 0.273 79 S C -0.517 174.097 174.600 0.024 0.000 1.157 79 S CA 0.547 58.755 58.200 0.014 0.000 0.938 79 S CB 1.393 64.598 63.200 0.010 0.000 1.087 79 S HN 1.675 nan 8.310 nan 0.000 0.474 80 G N 2.859 111.671 108.800 0.020 0.000 2.297 80 G HA2 -0.021 3.939 3.960 0.000 0.000 0.209 80 G HA3 -0.021 3.939 3.960 0.000 0.000 0.209 80 G C -1.351 173.562 174.900 0.021 0.000 1.267 80 G CA -0.597 44.519 45.100 0.026 0.000 1.127 80 G HN 1.046 nan 8.290 nan 0.000 0.498 81 L N 2.393 123.632 121.223 0.028 0.000 2.536 81 L HA 0.212 4.552 4.340 0.000 0.000 0.282 81 L C 2.330 179.213 176.870 0.021 0.000 1.174 81 L CA 0.456 55.311 54.840 0.026 0.000 0.989 81 L CB -0.089 41.991 42.059 0.035 0.000 1.311 81 L HN 0.864 nan 8.230 nan 0.000 0.455 82 T N -1.798 112.763 114.554 0.011 0.000 2.977 82 T HA -0.187 4.163 4.350 0.000 0.000 0.271 82 T C 1.830 176.530 174.700 -0.001 0.000 1.105 82 T CA 0.914 63.014 62.100 0.001 0.000 1.116 82 T CB 0.067 68.935 68.868 -0.000 0.000 0.878 82 T HN 0.611 nan 8.240 nan 0.000 0.509 83 A N 2.151 124.978 122.820 0.011 0.000 1.969 83 A HA -0.070 4.250 4.320 0.000 0.000 0.218 83 A C 2.070 179.666 177.584 0.019 0.000 1.169 83 A CA 1.543 53.588 52.037 0.014 0.000 0.635 83 A CB -0.735 18.277 19.000 0.021 0.000 0.810 83 A HN 0.446 nan 8.150 nan 0.000 0.445 84 D N 0.148 120.569 120.400 0.035 0.000 2.218 84 D HA -0.023 4.617 4.640 0.000 0.000 0.204 84 D C 1.931 178.196 176.300 -0.059 0.000 0.976 84 D CA 1.275 55.317 54.000 0.070 0.000 0.853 84 D CB -0.231 40.658 40.800 0.149 0.000 0.939 84 D HN 0.453 nan 8.370 nan 0.000 0.481 85 A N 0.428 123.191 122.820 -0.094 0.000 2.206 85 A HA -0.076 4.244 4.320 0.000 0.000 0.211 85 A C 1.953 179.459 177.584 -0.130 0.000 1.158 85 A CA 0.439 52.375 52.037 -0.168 0.000 0.761 85 A CB -0.083 18.849 19.000 -0.113 0.000 0.801 85 A HN -0.036 nan 8.150 nan 0.000 0.473 86 R N 0.955 121.414 120.500 -0.069 0.000 2.080 86 R HA -0.135 4.205 4.340 0.000 0.000 0.236 86 R C 2.538 178.814 176.300 -0.040 0.000 1.137 86 R CA 1.957 58.034 56.100 -0.040 0.000 0.943 86 R CB -1.520 28.775 30.300 -0.008 0.000 0.846 86 R HN 0.697 nan 8.270 nan 0.000 0.431 87 S N 0.474 116.157 115.700 -0.027 0.000 2.402 87 S HA -0.099 4.371 4.470 0.000 0.000 0.229 87 S C 2.168 176.746 174.600 -0.037 0.000 1.021 87 S CA 1.096 59.300 58.200 0.007 0.000 0.974 87 S CB -0.272 62.977 63.200 0.081 0.000 0.800 87 S HN 0.193 nan 8.310 nan 0.000 0.484 88 M N 0.876 120.363 119.600 -0.187 0.000 2.086 88 M HA -0.022 4.458 4.480 0.000 0.000 0.261 88 M C 2.025 178.274 176.300 -0.086 0.000 1.067 88 M CA 1.364 56.523 55.300 -0.236 0.000 1.116 88 M CB -0.604 31.729 32.600 -0.446 0.000 1.348 88 M HN 0.284 nan 8.290 nan 0.000 0.407 89 I N 0.272 120.788 120.570 -0.091 0.000 2.179 89 I HA -0.231 3.939 4.170 0.000 0.000 0.242 89 I C 2.393 178.488 176.117 -0.037 0.000 1.088 89 I CA 1.569 62.828 61.300 -0.069 0.000 1.357 89 I CB -1.471 36.487 38.000 -0.071 0.000 1.051 89 I HN 0.303 nan 8.210 nan 0.000 0.409 90 E N 0.966 121.157 120.200 -0.014 0.000 2.058 90 E HA -0.307 4.043 4.350 0.000 0.000 0.194 90 E C 2.297 178.905 176.600 0.013 0.000 0.997 90 E CA 2.013 58.414 56.400 0.001 0.000 0.801 90 E CB -0.477 29.235 29.700 0.020 0.000 0.746 90 E HN 0.585 nan 8.360 nan 0.000 0.450 91 H N -0.407 118.640 119.070 -0.038 0.000 2.290 91 H HA -0.044 4.512 4.556 0.000 0.000 0.298 91 H C 1.819 177.120 175.328 -0.044 0.000 1.087 91 H CA 2.569 58.601 56.048 -0.027 0.000 1.291 91 H CB -0.526 29.226 29.762 -0.017 0.000 1.369 91 H HN 0.229 nan 8.280 nan 0.000 0.492 92 A N 0.875 123.687 122.820 -0.013 0.000 1.883 92 A HA -0.215 4.105 4.320 0.000 0.000 0.217 92 A C 2.467 179.970 177.584 -0.135 0.000 1.186 92 A CA 1.906 53.891 52.037 -0.086 0.000 0.624 92 A CB -0.585 18.379 19.000 -0.060 0.000 0.822 92 A HN 0.535 nan 8.150 nan 0.000 0.444 93 R N -1.214 119.222 120.500 -0.105 0.000 2.075 93 R HA -0.073 4.267 4.340 0.000 0.000 0.232 93 R C 2.302 178.543 176.300 -0.099 0.000 1.126 93 R CA 1.767 57.813 56.100 -0.091 0.000 0.963 93 R CB -0.713 29.547 30.300 -0.068 0.000 0.858 93 R HN 0.525 nan 8.270 nan 0.000 0.435 94 T N 0.818 115.299 114.554 -0.122 0.000 2.788 94 T HA -0.134 4.216 4.350 0.000 0.000 0.268 94 T C 1.894 176.497 174.700 -0.161 0.000 1.044 94 T CA 1.373 63.394 62.100 -0.131 0.000 1.139 94 T CB -0.195 68.596 68.868 -0.128 0.000 0.867 94 T HN 0.380 nan 8.240 nan 0.000 0.454 95 A N 1.459 124.140 122.820 -0.233 0.000 1.877 95 A HA 0.171 4.491 4.320 0.000 0.000 0.216 95 A C 2.656 180.197 177.584 -0.073 0.000 1.186 95 A CA 1.810 53.735 52.037 -0.187 0.000 0.620 95 A CB -1.148 17.693 19.000 -0.265 0.000 0.822 95 A HN 0.499 nan 8.150 nan 0.000 0.443 96 A N -0.605 122.172 122.820 -0.073 0.000 1.877 96 A HA -0.014 4.306 4.320 0.000 0.000 0.216 96 A C 2.253 179.853 177.584 0.026 0.000 1.186 96 A CA 1.881 53.914 52.037 -0.007 0.000 0.620 96 A CB -0.981 18.014 19.000 -0.009 0.000 0.822 96 A HN 0.392 nan 8.150 nan 0.000 0.443 97 V N -0.573 119.325 119.914 -0.026 0.000 2.307 97 V HA -0.213 3.907 4.120 0.000 0.000 0.245 97 V C 2.748 178.784 176.094 -0.097 0.000 1.045 97 V CA 2.466 64.739 62.300 -0.044 0.000 1.024 97 V CB -1.201 30.585 31.823 -0.062 0.000 0.651 97 V HN 0.593 nan 8.190 nan 0.000 0.449 98 T N -1.225 113.238 114.554 -0.151 0.000 2.746 98 T HA -0.267 4.083 4.350 0.000 0.000 0.267 98 T C 1.862 176.383 174.700 -0.299 0.000 1.039 98 T CA 2.140 64.037 62.100 -0.338 0.000 1.142 98 T CB -0.365 68.326 68.868 -0.296 0.000 0.866 98 T HN 0.711 nan 8.240 nan 0.000 0.444 99 H N 1.322 120.338 119.070 -0.089 0.000 2.387 99 H HA -0.009 4.547 4.556 0.000 0.000 0.299 99 H C 2.407 177.811 175.328 0.126 0.000 1.099 99 H CA 1.645 57.757 56.048 0.106 0.000 1.315 99 H CB -0.140 29.662 29.762 0.067 0.000 1.380 99 H HN 0.200 nan 8.280 nan 0.000 0.513 100 N N 0.082 118.848 118.700 0.109 0.000 2.142 100 N HA -0.141 4.599 4.740 0.000 0.000 0.186 100 N C 2.017 177.513 175.510 -0.024 0.000 1.023 100 N CA 1.104 54.194 53.050 0.068 0.000 0.852 100 N CB -0.135 38.378 38.487 0.044 0.000 0.998 100 N HN 0.396 nan 8.380 nan 0.000 0.424 101 L N 0.634 121.781 121.223 -0.125 0.000 2.046 101 L HA -0.121 4.219 4.340 0.000 0.000 0.208 101 L C 1.611 178.437 176.870 -0.074 0.000 1.077 101 L CA 1.611 56.359 54.840 -0.154 0.000 0.747 101 L CB -0.853 41.027 42.059 -0.298 0.000 0.896 101 L HN 0.158 nan 8.230 nan 0.000 0.432 102 Y N -2.177 118.028 120.300 -0.158 0.000 2.475 102 Y HA 0.007 4.557 4.550 0.000 0.000 0.289 102 Y C 1.373 176.874 175.900 -0.664 0.000 1.121 102 Y CA 0.411 58.283 58.100 -0.380 0.000 1.257 102 Y CB -0.526 37.689 38.460 -0.408 0.000 1.026 102 Y HN 0.223 nan 8.280 nan 0.000 0.555 103 Y N -1.035 119.202 120.300 -0.105 0.000 2.527 103 Y HA 0.215 4.765 4.550 0.000 0.000 0.247 103 Y C 0.331 176.198 175.900 -0.055 0.000 1.138 103 Y CA -0.627 57.394 58.100 -0.132 0.000 1.228 103 Y CB 0.452 38.722 38.460 -0.316 0.000 1.252 103 Y HN -0.061 nan 8.280 nan 0.000 0.531 104 D N 2.290 122.724 120.400 0.058 0.000 2.689 104 D HA -0.219 4.421 4.640 0.000 0.000 0.237 104 D C -0.294 176.054 176.300 0.080 0.000 1.148 104 D CA 1.700 55.730 54.000 0.050 0.000 0.656 104 D CB -0.706 40.111 40.800 0.030 0.000 1.050 104 D HN 0.737 nan 8.370 nan 0.000 0.426 105 E N -1.570 118.702 120.200 0.120 0.000 2.409 105 E HA 0.448 4.798 4.350 0.000 0.000 0.280 105 E C -1.372 175.325 176.600 0.161 0.000 1.079 105 E CA -1.132 55.340 56.400 0.122 0.000 0.840 105 E CB 0.557 30.346 29.700 0.149 0.000 1.309 105 E HN -0.125 nan 8.360 nan 0.000 0.447 106 D N 0.910 121.336 120.400 0.044 0.000 2.339 106 D HA 0.256 4.896 4.640 0.000 0.000 0.245 106 D C -0.263 176.046 176.300 0.016 0.000 1.115 106 D CA -0.183 53.796 54.000 -0.035 0.000 0.917 106 D CB 0.962 41.564 40.800 -0.330 0.000 1.192 106 D HN 0.443 nan 8.370 nan 0.000 0.428 107 I N 1.229 121.804 120.570 0.009 0.000 2.519 107 I HA 0.057 4.227 4.170 0.000 0.000 0.287 107 I C 0.302 176.358 176.117 -0.102 0.000 1.047 107 I CA -0.414 60.710 61.300 -0.294 0.000 1.381 107 I CB 0.350 38.205 38.000 -0.241 0.000 1.417 107 I HN 0.166 nan 8.210 nan 0.000 0.540 108 N N 4.448 123.012 118.700 -0.227 0.000 2.518 108 N HA 0.040 4.780 4.740 0.000 0.000 0.266 108 N C 1.089 176.507 175.510 -0.153 0.000 1.196 108 N CA -0.496 52.476 53.050 -0.131 0.000 0.947 108 N CB 1.571 39.973 38.487 -0.142 0.000 1.098 108 N HN 0.474 nan 8.380 nan 0.000 0.450 109 V N 1.917 121.769 119.914 -0.104 0.000 2.324 109 V HA -0.255 3.865 4.120 0.000 0.000 0.250 109 V C 2.233 178.136 176.094 -0.318 0.000 1.060 109 V CA 1.673 63.892 62.300 -0.134 0.000 1.042 109 V CB -0.551 31.305 31.823 0.054 0.000 0.650 109 V HN 0.782 nan 8.190 nan 0.000 0.450 110 E N 0.066 120.087 120.200 -0.299 0.000 2.077 110 E HA -0.199 4.151 4.350 0.000 0.000 0.193 110 E C 2.428 178.690 176.600 -0.564 0.000 0.989 110 E CA 1.603 57.624 56.400 -0.632 0.000 0.800 110 E CB -0.063 29.514 29.700 -0.205 0.000 0.746 110 E HN 0.601 nan 8.360 nan 0.000 0.452 111 S N 1.377 116.878 115.700 -0.331 0.000 2.359 111 S HA -0.156 4.314 4.470 0.000 0.000 0.224 111 S C 1.858 176.282 174.600 -0.294 0.000 1.035 111 S CA 0.876 58.916 58.200 -0.268 0.000 1.018 111 S CB -0.397 62.663 63.200 -0.233 0.000 0.876 111 S HN 0.340 nan 8.310 nan 0.000 0.448 112 L N 1.855 122.896 121.223 -0.304 0.000 2.043 112 L HA -0.163 4.177 4.340 0.000 0.000 0.212 112 L C 2.069 178.746 176.870 -0.321 0.000 1.075 112 L CA 2.088 56.771 54.840 -0.262 0.000 0.752 112 L CB -1.934 39.976 42.059 -0.249 0.000 0.891 112 L HN 0.321 nan 8.230 nan 0.000 0.432 113 T N -0.314 113.915 114.554 -0.542 0.000 2.708 113 T HA -0.233 4.117 4.350 0.000 0.000 0.266 113 T C 1.732 176.032 174.700 -0.667 0.000 1.037 113 T CA 1.664 63.330 62.100 -0.723 0.000 1.146 113 T CB -0.158 67.907 68.868 -1.338 0.000 0.865 113 T HN 0.307 nan 8.240 nan 0.000 0.435 114 Q N 1.345 120.745 119.800 -0.666 0.000 2.096 114 Q HA -0.091 4.249 4.340 0.000 0.000 0.204 114 Q C 2.459 178.405 176.000 -0.090 0.000 0.982 114 Q CA 2.030 57.676 55.803 -0.262 0.000 0.850 114 Q CB -0.897 27.776 28.738 -0.108 0.000 0.901 114 Q HN 0.448 nan 8.270 nan 0.000 0.422 115 S N -1.423 114.226 115.700 -0.085 0.000 2.359 115 S HA -0.128 4.342 4.470 0.000 0.000 0.224 115 S C 1.845 176.515 174.600 0.116 0.000 1.035 115 S CA 1.476 59.718 58.200 0.070 0.000 1.018 115 S CB -0.404 62.842 63.200 0.077 0.000 0.876 115 S HN 0.301 nan 8.310 nan 0.000 0.448 116 V N 0.926 120.856 119.914 0.026 0.000 2.358 116 V HA -0.168 3.952 4.120 0.000 0.000 0.246 116 V C 2.648 178.724 176.094 -0.030 0.000 1.047 116 V CA 1.760 64.053 62.300 -0.011 0.000 1.035 116 V CB -1.013 30.777 31.823 -0.056 0.000 0.658 116 V HN 0.668 nan 8.190 nan 0.000 0.452 117 C N 0.193 119.488 119.300 -0.009 0.000 2.419 117 C HA -0.121 4.339 4.460 0.000 0.000 0.281 117 C C 2.354 177.388 174.990 0.074 0.000 1.336 117 C CA 0.620 59.682 59.018 0.073 0.000 1.770 117 C CB -1.134 26.711 27.740 0.175 0.000 1.929 117 C HN 0.582 nan 8.230 nan 0.000 0.509 118 D N 0.809 121.232 120.400 0.038 0.000 2.264 118 D HA -0.035 4.605 4.640 0.000 0.000 0.208 118 D C 1.972 178.276 176.300 0.006 0.000 0.966 118 D CA 0.857 54.873 54.000 0.026 0.000 0.864 118 D CB -0.206 40.612 40.800 0.029 0.000 0.933 118 D HN 0.491 nan 8.370 nan 0.000 0.499 119 L N 0.123 121.340 121.223 -0.011 0.000 2.209 119 L HA 0.058 4.398 4.340 0.000 0.000 0.207 119 L C 2.517 179.482 176.870 0.157 0.000 1.094 119 L CA 0.514 55.374 54.840 0.033 0.000 0.790 119 L CB -0.513 41.561 42.059 0.024 0.000 0.932 119 L HN -0.064 nan 8.230 nan 0.000 0.447 120 A N 1.142 124.100 122.820 0.230 0.000 1.882 120 A HA -0.255 4.065 4.320 0.000 0.000 0.220 120 A C 2.076 179.812 177.584 0.254 0.000 1.253 120 A CA 1.946 54.139 52.037 0.260 0.000 0.664 120 A CB -1.002 18.133 19.000 0.226 0.000 0.838 120 A HN 0.414 nan 8.150 nan 0.000 0.460 121 L N -0.770 120.549 121.223 0.161 0.000 2.627 121 L HA 0.040 4.380 4.340 0.000 0.000 0.233 121 L C 1.062 177.762 176.870 -0.283 0.000 1.144 121 L CA -0.085 54.759 54.840 0.005 0.000 0.892 121 L CB -0.238 41.758 42.059 -0.105 0.000 1.039 121 L HN 0.294 nan 8.230 nan 0.000 0.442 122 R N 1.186 121.652 120.500 -0.056 0.000 4.902 122 R HA 0.122 4.462 4.340 0.000 0.000 0.201 122 R C -0.563 175.703 176.300 -0.057 0.000 2.020 122 R CA 0.036 56.077 56.100 -0.098 0.000 1.674 122 R CB -0.545 29.734 30.300 -0.035 0.000 1.349 122 R HN 0.151 nan 8.270 nan 0.000 0.813 126 R N 1.727 122.196 120.500 -0.051 0.000 2.488 126 R HA 0.142 4.482 4.340 0.000 0.000 0.306 126 R C -0.459 175.817 176.300 -0.040 0.000 1.271 126 R CA -0.299 55.764 56.100 -0.062 0.000 1.022 126 R CB -0.085 30.139 30.300 -0.126 0.000 1.054 126 R HN 0.064 nan 8.270 nan 0.000 0.500 127 L N 5.192 126.404 121.223 -0.018 0.000 2.276 127 L HA 0.506 4.846 4.340 0.000 0.000 0.286 127 L C -0.690 176.180 176.870 0.001 0.000 1.024 127 L CA -0.544 54.293 54.840 -0.005 0.000 0.826 127 L CB 0.927 42.987 42.059 0.001 0.000 1.211 127 L HN 0.848 nan 8.230 nan 0.000 0.422 128 M N 3.263 122.867 119.600 0.006 0.000 2.439 128 M HA 0.036 4.516 4.480 0.000 0.000 0.209 128 M C 0.185 176.498 176.300 0.020 0.000 0.906 128 M CA 0.181 55.476 55.300 -0.007 0.000 0.767 128 M CB 1.194 33.765 32.600 -0.048 0.000 2.350 128 M HN 0.616 nan 8.290 nan 0.000 0.455 129 S N 3.813 119.514 115.700 0.002 0.000 2.447 129 S HA 0.026 4.496 4.470 0.000 0.000 0.233 129 S C 0.534 175.135 174.600 0.001 0.000 1.006 129 S CA 0.990 59.198 58.200 0.013 0.000 0.957 129 S CB -0.143 63.057 63.200 0.000 0.000 0.773 129 S HN 0.805 nan 8.310 nan 0.000 0.507 130 R N -0.749 119.697 120.500 -0.090 0.000 2.781 130 R HA 0.695 5.035 4.340 0.000 0.000 0.269 130 R C -3.669 172.307 176.300 -0.540 0.000 1.025 130 R CA -2.240 53.708 56.100 -0.254 0.000 0.914 130 R CB 0.070 30.264 30.300 -0.176 0.000 1.236 130 R HN -0.033 nan 8.270 nan 0.000 0.465 131 P HA 0.166 nan 4.420 nan 0.000 0.275 131 P C -0.911 176.095 177.300 -0.490 0.000 1.266 131 P CA -0.358 62.160 63.100 -0.970 0.000 0.793 131 P CB 0.309 31.421 31.700 -0.980 0.000 1.074 132 F N -0.650 119.193 119.950 -0.178 0.000 2.418 132 F HA 0.371 4.898 4.527 0.000 0.000 0.341 132 F C 1.786 177.540 175.800 -0.077 0.000 1.120 132 F CA 0.007 57.953 58.000 -0.090 0.000 1.232 132 F CB 0.377 39.347 39.000 -0.049 0.000 1.175 132 F HN 0.283 nan 8.300 nan 0.000 0.569 133 G N 1.821 110.717 108.800 0.160 0.000 4.125 133 G HA2 0.412 4.372 3.960 0.000 0.000 0.301 133 G HA3 0.412 4.372 3.960 0.000 0.000 0.301 133 G C -1.216 173.731 174.900 0.079 0.000 1.273 133 G CA -0.097 45.053 45.100 0.083 0.000 1.095 133 G HN 0.489 nan 8.290 nan 0.000 0.582 134 V N -0.373 119.595 119.914 0.090 0.000 2.969 134 V HA 0.828 4.948 4.120 0.000 0.000 0.304 134 V C -0.901 175.224 176.094 0.052 0.000 1.192 134 V CA -0.480 61.851 62.300 0.051 0.000 0.962 134 V CB 1.915 33.744 31.823 0.011 0.000 1.045 134 V HN 0.526 nan 8.190 nan 0.000 0.428 135 A N 6.191 129.053 122.820 0.069 0.000 2.281 135 A HA 0.994 5.314 4.320 0.000 0.000 0.329 135 A C -1.189 176.450 177.584 0.091 0.000 1.122 135 A CA -0.723 51.377 52.037 0.106 0.000 0.850 135 A CB 1.324 20.456 19.000 0.221 0.000 1.207 135 A HN 0.953 nan 8.150 nan 0.000 0.495 136 L N 0.326 121.622 121.223 0.123 0.000 2.409 136 L HA 0.489 4.829 4.340 0.000 0.000 0.262 136 L C -1.175 175.797 176.870 0.169 0.000 0.992 136 L CA -0.391 54.504 54.840 0.092 0.000 0.817 136 L CB 2.037 44.107 42.059 0.017 0.000 1.350 136 L HN 0.553 nan 8.230 nan 0.000 0.411 137 L N 3.916 125.204 121.223 0.108 0.000 2.295 137 L HA 0.519 4.859 4.340 0.000 0.000 0.281 137 L C -0.611 176.314 176.870 0.093 0.000 1.018 137 L CA -0.267 54.643 54.840 0.117 0.000 0.841 137 L CB 1.496 43.581 42.059 0.043 0.000 1.218 137 L HN 0.453 nan 8.230 nan 0.000 0.424 138 I N 3.411 124.063 120.570 0.137 0.000 2.312 138 I HA 0.492 4.662 4.170 0.000 0.000 0.290 138 I C 0.280 176.489 176.117 0.153 0.000 1.008 138 I CA -0.138 61.219 61.300 0.095 0.000 1.226 138 I CB 1.550 39.581 38.000 0.053 0.000 1.371 138 I HN 0.589 nan 8.210 nan 0.000 0.468 139 A N 4.915 127.795 122.820 0.100 0.000 2.342 139 A HA 0.977 5.297 4.320 0.000 0.000 0.323 139 A C -0.092 177.568 177.584 0.127 0.000 1.125 139 A CA -0.356 51.763 52.037 0.137 0.000 0.785 139 A CB 1.594 20.679 19.000 0.142 0.000 1.221 139 A HN 0.843 nan 8.150 nan 0.000 0.463 140 G N 0.285 109.188 108.800 0.171 0.000 2.489 140 G HA2 0.538 4.498 3.960 0.000 0.000 0.305 140 G HA3 0.538 4.498 3.960 0.000 0.000 0.305 140 G C -1.766 173.280 174.900 0.245 0.000 1.311 140 G CA -0.406 44.785 45.100 0.153 0.000 0.813 140 G HN 1.205 nan 8.290 nan 0.000 0.480 141 H N 0.195 119.314 119.070 0.083 0.000 2.974 141 H HA 0.629 5.185 4.556 0.000 0.000 0.366 141 H C -1.771 173.607 175.328 0.082 0.000 1.155 141 H CA -0.096 55.952 56.048 -0.001 0.000 1.186 141 H CB 2.583 32.233 29.762 -0.188 0.000 1.799 141 H HN 0.807 nan 8.280 nan 0.000 0.541 142 D N 1.712 121.694 120.400 -0.697 0.000 2.602 142 D HA 0.416 5.056 4.640 0.000 0.000 0.236 142 D C 0.435 176.389 176.300 -0.577 0.000 1.209 142 D CA -0.349 53.419 54.000 -0.387 0.000 0.831 142 D CB 1.129 41.868 40.800 -0.102 0.000 1.478 142 D HN 0.433 nan 8.370 nan 0.000 0.438 143 A N 0.488 123.156 122.820 -0.253 0.000 2.070 143 A HA -0.153 4.167 4.320 0.000 0.000 0.220 143 A C 1.302 178.813 177.584 -0.121 0.000 1.159 143 A CA 1.289 53.239 52.037 -0.145 0.000 0.656 143 A CB -0.634 18.339 19.000 -0.044 0.000 0.800 143 A HN 0.656 nan 8.150 nan 0.000 0.453 144 D N -0.671 119.658 120.400 -0.118 0.000 2.363 144 D HA 0.110 4.750 4.640 0.000 0.000 0.220 144 D C 1.095 177.358 176.300 -0.062 0.000 0.994 144 D CA 1.060 55.018 54.000 -0.069 0.000 0.890 144 D CB 0.325 41.094 40.800 -0.050 0.000 0.906 144 D HN 0.492 nan 8.370 nan 0.000 0.530 145 G N -0.594 108.069 108.800 -0.228 0.000 3.214 145 G HA2 0.277 4.237 3.960 0.000 0.000 0.188 145 G HA3 0.277 4.237 3.960 0.000 0.000 0.188 145 G C -1.228 173.549 174.900 -0.206 0.000 1.126 145 G CA -0.660 44.243 45.100 -0.328 0.000 0.796 145 G HN -0.056 nan 8.290 nan 0.000 0.631 146 Y N 1.577 122.022 120.300 0.242 0.000 2.544 146 Y HA 0.441 4.991 4.550 0.000 0.000 0.330 146 Y C 0.920 176.877 175.900 0.094 0.000 1.136 146 Y CA 0.508 58.730 58.100 0.203 0.000 1.417 146 Y CB 0.482 39.058 38.460 0.192 0.000 1.229 146 Y HN 0.229 nan 8.280 nan 0.000 0.532 147 Q N 2.298 122.228 119.800 0.216 0.000 2.421 147 Q HA 0.683 5.023 4.340 0.000 0.000 0.280 147 Q C -1.869 174.135 176.000 0.007 0.000 1.085 147 Q CA -1.270 54.557 55.803 0.041 0.000 0.807 147 Q CB 3.035 31.806 28.738 0.055 0.000 1.405 147 Q HN 0.549 nan 8.270 nan 0.000 0.419 148 L N 1.444 122.544 121.223 -0.204 0.000 2.438 148 L HA 0.662 5.002 4.340 0.000 0.000 0.270 148 L C -2.039 174.664 176.870 -0.278 0.000 0.972 148 L CA -0.153 54.628 54.840 -0.098 0.000 0.831 148 L CB 1.275 43.319 42.059 -0.025 0.000 1.273 148 L HN 0.543 nan 8.230 nan 0.000 0.405 149 F N 3.124 123.165 119.950 0.152 0.000 2.563 149 F HA 0.468 4.995 4.527 0.000 0.000 0.316 149 F C -0.313 175.662 175.800 0.293 0.000 1.076 149 F CA -0.512 57.624 58.000 0.226 0.000 0.921 149 F CB 1.769 40.816 39.000 0.079 0.000 1.209 149 F HN 0.500 nan 8.300 nan 0.000 0.462 150 H N 1.768 121.139 119.070 0.502 0.000 2.638 150 H HA 0.756 5.312 4.556 0.000 0.000 0.317 150 H C -1.498 174.060 175.328 0.384 0.000 1.006 150 H CA -0.796 55.463 56.048 0.352 0.000 1.222 150 H CB 1.085 31.054 29.762 0.345 0.000 1.419 150 H HN 0.791 nan 8.280 nan 0.000 0.489 151 A N 5.515 128.417 122.820 0.137 0.000 2.303 151 A HA 0.363 4.683 4.320 0.000 0.000 0.320 151 A C -0.458 177.086 177.584 -0.067 0.000 1.192 151 A CA -0.739 51.332 52.037 0.056 0.000 0.821 151 A CB 0.976 20.009 19.000 0.056 0.000 1.188 151 A HN 0.857 nan 8.150 nan 0.000 0.492 152 E N 2.595 122.751 120.200 -0.074 0.000 2.264 152 E HA 0.336 4.686 4.350 0.000 0.000 0.260 152 E C -2.039 174.600 176.600 0.065 0.000 0.961 152 E CA -1.959 54.420 56.400 -0.036 0.000 0.834 152 E CB 1.077 30.735 29.700 -0.069 0.000 1.230 152 E HN 0.330 nan 8.360 nan 0.000 0.412 153 P HA -0.118 nan 4.420 nan 0.000 0.231 153 P C 0.943 178.306 177.300 0.105 0.000 1.158 153 P CA 0.913 64.088 63.100 0.126 0.000 0.763 153 P CB 0.099 31.845 31.700 0.076 0.000 0.805 154 S N -2.008 113.744 115.700 0.086 0.000 2.489 154 S HA 0.176 4.646 4.470 0.000 0.000 0.228 154 S C 1.821 176.479 174.600 0.098 0.000 0.995 154 S CA 0.696 58.948 58.200 0.087 0.000 0.934 154 S CB -1.120 62.119 63.200 0.065 0.000 0.771 154 S HN 0.271 nan 8.310 nan 0.000 0.522 155 G N 1.072 109.938 108.800 0.109 0.000 2.195 155 G HA2 -0.244 3.716 3.960 0.000 0.000 0.246 155 G HA3 -0.244 3.716 3.960 0.000 0.000 0.246 155 G C 0.263 175.220 174.900 0.095 0.000 0.984 155 G CA 0.332 45.497 45.100 0.108 0.000 0.633 155 G HN 1.215 nan 8.290 nan 0.000 0.525 156 T N -0.789 113.800 114.554 0.059 0.000 2.934 156 T HA 0.815 5.165 4.350 0.000 0.000 0.283 156 T C -0.275 174.468 174.700 0.072 0.000 1.005 156 T CA -0.106 61.979 62.100 -0.025 0.000 1.041 156 T CB 2.062 70.886 68.868 -0.073 0.000 1.042 156 T HN 1.588 nan 8.240 nan 0.000 0.505 157 F N -0.760 119.144 119.950 -0.077 0.000 2.619 157 F HA 0.788 5.315 4.527 0.000 0.000 0.308 157 F C -2.126 173.676 175.800 0.005 0.000 1.097 157 F CA -1.837 56.176 58.000 0.022 0.000 0.953 157 F CB 1.036 40.051 39.000 0.025 0.000 1.287 157 F HN 0.612 nan 8.300 nan 0.000 0.446 158 Y N 1.157 121.699 120.300 0.403 0.000 2.570 158 Y HA 0.609 5.159 4.550 0.000 0.000 0.345 158 Y C -0.275 175.806 175.900 0.303 0.000 1.014 158 Y CA -1.050 57.168 58.100 0.196 0.000 1.063 158 Y CB 2.134 40.585 38.460 -0.015 0.000 1.272 158 Y HN 0.809 nan 8.280 nan 0.000 0.477 159 R N 1.767 122.362 120.500 0.159 0.000 2.368 159 R HA 0.503 4.843 4.340 0.000 0.000 0.302 159 R C -1.933 174.177 176.300 -0.316 0.000 1.002 159 R CA -0.300 55.673 56.100 -0.211 0.000 0.929 159 R CB 0.675 30.800 30.300 -0.291 0.000 1.073 159 R HN 0.744 nan 8.270 nan 0.000 0.464 160 Y N 1.175 121.354 120.300 -0.202 0.000 2.576 160 Y HA 0.251 4.801 4.550 0.000 0.000 0.346 160 Y C 0.657 176.369 175.900 -0.315 0.000 1.018 160 Y CA -0.692 57.280 58.100 -0.214 0.000 1.050 160 Y CB 2.463 40.825 38.460 -0.164 0.000 1.280 160 Y HN 0.667 nan 8.280 nan 0.000 0.474 161 N N 0.644 119.157 118.700 -0.311 0.000 2.395 161 N HA 0.367 5.107 4.740 0.000 0.000 0.175 161 N C -0.593 174.544 175.510 -0.620 0.000 1.029 161 N CA 0.475 53.120 53.050 -0.676 0.000 0.897 161 N CB 0.483 37.988 38.487 -1.637 0.000 0.991 161 N HN 0.547 nan 8.380 nan 0.000 0.441 162 A N 0.537 123.101 122.820 -0.427 0.000 2.589 162 A HA 0.685 5.005 4.320 0.000 0.000 0.296 162 A C -1.540 175.902 177.584 -0.237 0.000 1.062 162 A CA -0.502 51.377 52.037 -0.263 0.000 0.686 162 A CB 1.811 20.663 19.000 -0.247 0.000 1.282 162 A HN 0.000 nan 8.150 nan 0.000 0.404 163 K N 0.244 120.478 120.400 -0.277 0.000 2.572 163 K HA 0.763 5.083 4.320 0.000 0.000 0.263 163 K C -1.485 174.909 176.600 -0.344 0.000 0.932 163 K CA 0.514 56.508 56.287 -0.487 0.000 0.838 163 K CB 1.982 33.980 32.500 -0.838 0.000 1.366 163 K HN 1.855 nan 8.250 nan 0.000 0.425 164 A N 4.389 127.002 122.820 -0.344 0.000 2.374 164 A HA 0.827 5.147 4.320 0.000 0.000 0.305 164 A C -0.906 176.520 177.584 -0.263 0.000 1.053 164 A CA -0.762 51.134 52.037 -0.235 0.000 0.726 164 A CB 0.323 19.234 19.000 -0.149 0.000 1.229 164 A HN 0.775 nan 8.150 nan 0.000 0.431 165 I N -0.639 119.806 120.570 -0.209 0.000 2.934 165 I HA 0.987 5.157 4.170 0.000 0.000 0.306 165 I C 0.232 176.301 176.117 -0.081 0.000 1.110 165 I CA -0.418 60.782 61.300 -0.166 0.000 1.019 165 I CB 2.310 40.206 38.000 -0.174 0.000 1.227 165 I HN 1.696 nan 8.210 nan 0.000 0.434 166 G N 2.742 111.516 108.800 -0.043 0.000 2.462 166 G HA2 -0.109 3.851 3.960 0.000 0.000 0.685 166 G HA3 -0.109 3.851 3.960 0.000 0.000 0.685 166 G C 0.295 175.183 174.900 -0.020 0.000 1.295 166 G CA -0.094 44.993 45.100 -0.022 0.000 0.941 166 G HN 1.422 nan 8.290 nan 0.000 0.554 167 S N -1.170 114.523 115.700 -0.012 0.000 2.389 167 S HA -0.067 4.403 4.470 0.000 0.000 0.231 167 S C 2.345 176.936 174.600 -0.015 0.000 1.052 167 S CA 2.457 60.651 58.200 -0.010 0.000 1.053 167 S CB -0.521 62.675 63.200 -0.007 0.000 0.886 167 S HN 2.238 nan 8.310 nan 0.000 0.456 168 G N 1.005 109.792 108.800 -0.022 0.000 3.042 168 G HA2 0.201 4.161 3.960 0.000 0.000 0.212 168 G HA3 0.201 4.161 3.960 0.000 0.000 0.212 168 G C 1.388 176.268 174.900 -0.034 0.000 1.166 168 G CA 0.550 45.635 45.100 -0.024 0.000 0.767 168 G HN 0.696 nan 8.290 nan 0.000 0.546 169 S N 2.535 118.208 115.700 -0.045 0.000 2.401 169 S HA -0.343 4.127 4.470 0.000 0.000 0.236 169 S C 2.174 176.739 174.600 -0.059 0.000 1.058 169 S CA 2.036 60.196 58.200 -0.067 0.000 1.151 169 S CB -0.677 62.474 63.200 -0.081 0.000 1.049 169 S HN 0.539 nan 8.310 nan 0.000 0.432 170 E N 2.732 122.908 120.200 -0.041 0.000 2.086 170 E HA -0.172 4.178 4.350 0.000 0.000 0.200 170 E C 2.211 178.795 176.600 -0.027 0.000 1.012 170 E CA 1.901 58.283 56.400 -0.031 0.000 0.812 170 E CB -1.671 28.019 29.700 -0.016 0.000 0.743 170 E HN 0.633 nan 8.360 nan 0.000 0.453 171 G N 1.242 110.029 108.800 -0.022 0.000 2.404 171 G HA2 -0.094 3.866 3.960 0.000 0.000 0.215 171 G HA3 -0.094 3.866 3.960 0.000 0.000 0.215 171 G C 1.882 176.770 174.900 -0.020 0.000 1.174 171 G CA 1.804 46.894 45.100 -0.017 0.000 0.780 171 G HN 0.549 nan 8.290 nan 0.000 0.537 172 A N 0.031 122.833 122.820 -0.030 0.000 1.972 172 A HA -0.091 4.229 4.320 0.000 0.000 0.219 172 A C 2.303 179.863 177.584 -0.040 0.000 1.169 172 A CA 2.278 54.295 52.037 -0.034 0.000 0.635 172 A CB -0.378 18.595 19.000 -0.046 0.000 0.810 172 A HN 0.404 nan 8.150 nan 0.000 0.446 173 Q N -0.226 119.541 119.800 -0.055 0.000 2.079 173 Q HA 0.025 4.365 4.340 0.000 0.000 0.200 173 Q C 2.115 178.099 176.000 -0.026 0.000 0.974 173 Q CA 1.974 57.739 55.803 -0.063 0.000 0.840 173 Q CB -0.641 28.047 28.738 -0.083 0.000 0.898 173 Q HN 0.553 nan 8.270 nan 0.000 0.430 174 A N 0.079 122.889 122.820 -0.016 0.000 1.908 174 A HA -0.243 4.077 4.320 0.000 0.000 0.218 174 A C 2.022 179.613 177.584 0.012 0.000 1.181 174 A CA 1.857 53.894 52.037 0.000 0.000 0.627 174 A CB -0.771 18.228 19.000 -0.001 0.000 0.818 174 A HN 0.496 nan 8.150 nan 0.000 0.445 175 E N 0.220 120.425 120.200 0.007 0.000 2.012 175 E HA -0.187 4.163 4.350 0.000 0.000 0.197 175 E C 1.840 178.463 176.600 0.039 0.000 1.007 175 E CA 1.694 58.105 56.400 0.018 0.000 0.816 175 E CB -0.496 29.209 29.700 0.009 0.000 0.762 175 E HN 0.543 nan 8.360 nan 0.000 0.451 176 L N 0.214 121.459 121.223 0.037 0.000 2.089 176 L HA -0.234 4.106 4.340 0.000 0.000 0.213 176 L C 2.529 179.469 176.870 0.116 0.000 1.079 176 L CA 0.693 55.579 54.840 0.076 0.000 0.758 176 L CB -0.591 41.482 42.059 0.024 0.000 0.891 176 L HN 0.335 nan 8.230 nan 0.000 0.433 177 L N 0.064 121.329 121.223 0.069 0.000 2.089 177 L HA -0.256 4.084 4.340 0.000 0.000 0.213 177 L C 2.261 179.198 176.870 0.112 0.000 1.079 177 L CA 1.947 56.836 54.840 0.081 0.000 0.758 177 L CB -1.102 40.984 42.059 0.045 0.000 0.891 177 L HN 0.500 nan 8.230 nan 0.000 0.433 178 N N -0.978 117.775 118.700 0.089 0.000 2.333 178 N HA -0.082 4.658 4.740 0.000 0.000 0.183 178 N C 1.565 177.125 175.510 0.083 0.000 1.030 178 N CA 0.495 53.590 53.050 0.076 0.000 0.867 178 N CB -0.140 38.374 38.487 0.045 0.000 1.027 178 N HN 0.240 nan 8.380 nan 0.000 0.435 179 E N 0.643 120.892 120.200 0.082 0.000 2.097 179 E HA -0.171 4.179 4.350 0.000 0.000 0.196 179 E C 0.755 177.399 176.600 0.074 0.000 1.000 179 E CA 0.630 57.069 56.400 0.066 0.000 0.804 179 E CB -0.264 29.476 29.700 0.067 0.000 0.740 179 E HN 0.374 nan 8.360 nan 0.000 0.454 185 T N -1.347 113.163 114.554 -0.074 0.000 2.944 185 T HA 0.414 4.764 4.350 0.000 0.000 0.284 185 T C 0.710 175.386 174.700 -0.041 0.000 1.010 185 T CA -0.642 61.426 62.100 -0.053 0.000 1.025 185 T CB 1.618 70.460 68.868 -0.043 0.000 1.079 185 T HN 0.493 nan 8.240 nan 0.000 0.516 186 L N 1.135 122.333 121.223 -0.042 0.000 2.012 186 L HA 0.000 4.340 4.340 0.000 0.000 0.210 186 L C 2.646 179.516 176.870 0.001 0.000 1.073 186 L CA 1.871 56.694 54.840 -0.029 0.000 0.748 186 L CB -0.790 41.247 42.059 -0.036 0.000 0.891 186 L HN 0.732 nan 8.230 nan 0.000 0.431 187 K N -0.325 120.071 120.400 -0.005 0.000 2.063 187 K HA -0.209 4.111 4.320 0.000 0.000 0.208 187 K C 1.941 178.544 176.600 0.004 0.000 1.048 187 K CA 1.997 58.286 56.287 0.003 0.000 0.928 187 K CB -0.196 32.297 32.500 -0.012 0.000 0.713 187 K HN 0.582 nan 8.250 nan 0.000 0.442 188 E N 0.323 120.517 120.200 -0.011 0.000 2.077 188 E HA -0.168 4.182 4.350 0.000 0.000 0.193 188 E C 2.077 178.678 176.600 0.001 0.000 0.989 188 E CA 0.995 57.387 56.400 -0.014 0.000 0.800 188 E CB -0.135 29.542 29.700 -0.038 0.000 0.746 188 E HN 0.286 nan 8.360 nan 0.000 0.452 189 A N 1.819 124.644 122.820 0.008 0.000 1.908 189 A HA -0.261 4.059 4.320 0.000 0.000 0.218 189 A C 1.981 179.585 177.584 0.033 0.000 1.181 189 A CA 1.634 53.690 52.037 0.033 0.000 0.627 189 A CB -0.487 18.538 19.000 0.041 0.000 0.818 189 A HN 0.191 nan 8.150 nan 0.000 0.445 190 E N -0.541 119.683 120.200 0.039 0.000 2.038 190 E HA -0.210 4.140 4.350 0.000 0.000 0.195 190 E C 1.882 178.505 176.600 0.040 0.000 1.000 190 E CA 1.295 57.729 56.400 0.056 0.000 0.803 190 E CB -0.295 29.473 29.700 0.113 0.000 0.750 190 E HN 0.396 nan 8.360 nan 0.000 0.448 191 L N 0.583 121.825 121.223 0.031 0.000 2.046 191 L HA -0.159 4.181 4.340 0.000 0.000 0.208 191 L C 2.363 179.243 176.870 0.016 0.000 1.077 191 L CA 1.224 56.077 54.840 0.021 0.000 0.747 191 L CB -1.097 40.969 42.059 0.012 0.000 0.896 191 L HN 0.219 nan 8.230 nan 0.000 0.432 192 L N -0.976 120.257 121.223 0.018 0.000 2.042 192 L HA -0.168 4.172 4.340 0.000 0.000 0.210 192 L C 2.473 179.354 176.870 0.018 0.000 1.076 192 L CA 1.566 56.419 54.840 0.021 0.000 0.749 192 L CB -0.721 41.358 42.059 0.034 0.000 0.893 192 L HN 0.025 nan 8.230 nan 0.000 0.432 193 V N -0.842 119.081 119.914 0.016 0.000 2.261 193 V HA -0.266 3.854 4.120 0.000 0.000 0.246 193 V C 2.541 178.634 176.094 -0.003 0.000 1.047 193 V CA 1.541 63.842 62.300 0.001 0.000 1.015 193 V CB -0.587 31.230 31.823 -0.011 0.000 0.642 193 V HN 0.386 nan 8.190 nan 0.000 0.446 194 L N 0.227 121.452 121.223 0.002 0.000 2.081 194 L HA -0.207 4.133 4.340 0.000 0.000 0.212 194 L C 2.403 179.274 176.870 0.003 0.000 1.080 194 L CA 2.074 56.916 54.840 0.004 0.000 0.754 194 L CB -1.068 40.999 42.059 0.014 0.000 0.893 194 L HN 0.372 nan 8.230 nan 0.000 0.433 195 K N -0.342 120.061 120.400 0.005 0.000 2.002 195 K HA -0.161 4.159 4.320 0.000 0.000 0.209 195 K C 2.135 178.735 176.600 0.000 0.000 1.048 195 K CA 1.683 57.972 56.287 0.003 0.000 0.930 195 K CB -0.209 32.295 32.500 0.005 0.000 0.714 195 K HN 0.290 nan 8.250 nan 0.000 0.438 196 I N 1.424 121.994 120.570 -0.000 0.000 2.286 196 I HA -0.287 3.883 4.170 0.000 0.000 0.248 196 I C 2.341 178.452 176.117 -0.010 0.000 1.115 196 I CA 0.953 62.250 61.300 -0.005 0.000 1.392 196 I CB -0.245 37.752 38.000 -0.006 0.000 1.065 196 I HN 0.245 nan 8.210 nan 0.000 0.418 197 L N 0.786 122.003 121.223 -0.011 0.000 2.017 197 L HA -0.252 4.088 4.340 0.000 0.000 0.208 197 L C 2.715 179.579 176.870 -0.009 0.000 1.073 197 L CA 1.564 56.396 54.840 -0.013 0.000 0.745 197 L CB -0.540 41.510 42.059 -0.014 0.000 0.894 197 L HN 0.249 nan 8.230 nan 0.000 0.432 198 K N 0.047 120.444 120.400 -0.006 0.000 2.063 198 K HA -0.257 4.063 4.320 0.000 0.000 0.208 198 K C 2.064 178.662 176.600 -0.004 0.000 1.048 198 K CA 1.744 58.029 56.287 -0.003 0.000 0.928 198 K CB -0.036 32.463 32.500 -0.001 0.000 0.713 198 K HN 0.391 nan 8.250 nan 0.000 0.442 199 Q N 0.048 119.846 119.800 -0.004 0.000 2.119 199 Q HA -0.117 4.223 4.340 0.000 0.000 0.201 199 Q C 2.093 178.089 176.000 -0.006 0.000 0.972 199 Q CA 1.734 57.535 55.803 -0.004 0.000 0.847 199 Q CB 0.030 28.765 28.738 -0.004 0.000 0.903 199 Q HN 0.409 nan 8.270 nan 0.000 0.433 200 V N -2.972 116.937 119.914 -0.009 0.000 3.506 200 V HA 0.147 4.267 4.120 0.000 0.000 0.263 200 V C 0.921 177.009 176.094 -0.009 0.000 1.203 200 V CA 0.183 62.477 62.300 -0.010 0.000 1.133 200 V CB -0.233 31.581 31.823 -0.015 0.000 0.802 200 V HN 0.128 nan 8.190 nan 0.000 0.459 201 M N 1.794 121.389 119.600 -0.008 0.000 2.217 201 M HA 0.313 4.793 4.480 0.000 0.000 0.354 201 M C 0.547 176.844 176.300 -0.005 0.000 1.225 201 M CA 0.082 55.378 55.300 -0.007 0.000 1.137 201 M CB 0.705 33.302 32.600 -0.006 0.000 1.576 201 M HN 0.281 nan 8.290 nan 0.000 0.461 206 K N 2.089 122.489 120.400 -0.001 0.000 2.292 206 K HA 0.274 4.594 4.320 0.000 0.000 0.290 206 K C 0.187 176.787 176.600 0.000 0.000 1.083 206 K CA -0.365 55.922 56.287 -0.000 0.000 0.918 206 K CB 0.294 32.794 32.500 0.000 0.000 1.089 206 K HN 0.593 nan 8.250 nan 0.000 0.473 207 L N 5.692 126.915 121.223 0.000 0.000 2.628 207 L HA -0.097 4.243 4.340 0.000 0.000 0.274 207 L C -0.487 176.385 176.870 0.003 0.000 1.209 207 L CA 0.610 55.451 54.840 0.001 0.000 0.930 207 L CB 0.058 42.118 42.059 0.000 0.000 1.183 207 L HN 0.817 nan 8.230 nan 0.000 0.492 208 D N 3.695 124.097 120.400 0.004 0.000 2.732 208 D HA 0.173 4.813 4.640 0.000 0.000 0.292 208 D C -0.998 175.307 176.300 0.008 0.000 1.135 208 D CA -0.733 53.270 54.000 0.006 0.000 1.071 208 D CB 0.587 41.390 40.800 0.005 0.000 1.457 208 D HN 0.451 nan 8.370 nan 0.000 0.547 209 E N 0.759 120.966 120.200 0.011 0.000 1.802 209 E HA 0.423 4.773 4.350 0.000 0.000 0.265 209 E C 0.143 176.751 176.600 0.013 0.000 1.168 209 E CA -0.271 56.138 56.400 0.015 0.000 1.033 209 E CB -0.833 28.878 29.700 0.019 0.000 1.095 209 E HN 0.839 nan 8.360 nan 0.000 0.436 210 A N 2.672 125.493 122.820 0.001 0.000 2.923 210 A HA -0.241 4.079 4.320 0.000 0.000 0.668 210 A C -0.139 177.442 177.584 -0.005 0.000 1.313 210 A CA 1.221 53.256 52.037 -0.004 0.000 1.501 210 A CB -0.602 18.396 19.000 -0.003 0.000 3.124 210 A HN 0.861 nan 8.150 nan 0.000 0.572 211 Q N -0.023 119.767 119.800 -0.018 0.000 2.309 211 Q HA 0.745 5.085 4.340 0.000 0.000 0.273 211 Q C -1.498 174.454 176.000 -0.081 0.000 1.040 211 Q CA -0.787 54.998 55.803 -0.029 0.000 0.834 211 Q CB 1.365 30.092 28.738 -0.019 0.000 1.345 211 Q HN 0.898 nan 8.270 nan 0.000 0.414 212 L N 1.776 122.915 121.223 -0.140 0.000 2.313 212 L HA 0.816 5.156 4.340 0.000 0.000 0.268 212 L C -0.512 175.971 176.870 -0.646 0.000 1.010 212 L CA -0.628 53.995 54.840 -0.361 0.000 0.814 212 L CB 2.197 44.026 42.059 -0.383 0.000 1.304 212 L HN 0.949 nan 8.230 nan 0.000 0.441 213 S N -0.137 115.036 115.700 -0.877 0.000 2.627 213 S HA 0.697 5.167 4.470 0.000 0.000 0.268 213 S C -1.038 173.194 174.600 -0.613 0.000 1.130 213 S CA -0.803 56.900 58.200 -0.829 0.000 0.819 213 S CB 1.396 64.314 63.200 -0.469 0.000 1.100 213 S HN 1.030 nan 8.310 nan 0.000 0.465 214 C N 0.190 119.257 119.300 -0.388 0.000 3.320 214 C HA 0.924 5.384 4.460 0.000 0.000 0.335 214 C C -1.666 173.314 174.990 -0.015 0.000 1.430 214 C CA -0.676 58.276 59.018 -0.109 0.000 1.271 214 C CB 0.236 27.991 27.740 0.025 0.000 1.609 214 C HN 1.534 nan 8.230 nan 0.000 0.457 215 I N 2.311 122.956 120.570 0.124 0.000 2.512 215 I HA 0.762 4.932 4.170 0.000 0.000 0.287 215 I C -0.139 176.128 176.117 0.251 0.000 1.069 215 I CA -0.046 61.397 61.300 0.238 0.000 1.056 215 I CB 1.950 40.162 38.000 0.353 0.000 1.229 215 I HN 1.239 nan 8.210 nan 0.000 0.429 216 T N 2.621 117.317 114.554 0.236 0.000 2.900 216 T HA 0.402 4.752 4.350 0.000 0.000 0.295 216 T C 0.734 175.544 174.700 0.183 0.000 1.044 216 T CA -0.715 61.542 62.100 0.263 0.000 0.995 216 T CB 1.857 70.790 68.868 0.108 0.000 1.072 216 T HN 0.774 nan 8.240 nan 0.000 0.473 217 K N 0.876 121.316 120.400 0.066 0.000 2.059 217 K HA -0.263 4.057 4.320 0.000 0.000 0.212 217 K C 2.105 178.678 176.600 -0.046 0.000 1.050 217 K CA 1.981 58.116 56.287 -0.253 0.000 0.927 217 K CB -0.143 32.063 32.500 -0.489 0.000 0.714 217 K HN 0.782 nan 8.250 nan 0.000 0.447 218 Q N 0.084 119.890 119.800 0.008 0.000 2.016 218 Q HA -0.162 4.178 4.340 0.000 0.000 0.200 218 Q C 0.587 176.609 176.000 0.036 0.000 0.978 218 Q CA 2.277 58.092 55.803 0.021 0.000 0.833 218 Q CB 0.172 28.924 28.738 0.022 0.000 0.895 218 Q HN 0.410 nan 8.270 nan 0.000 0.427 219 D N -0.944 119.485 120.400 0.050 0.000 2.369 219 D HA 0.237 4.877 4.640 0.000 0.000 0.211 219 D C 0.491 176.843 176.300 0.087 0.000 1.077 219 D CA 0.643 54.675 54.000 0.054 0.000 0.842 219 D CB 0.821 41.643 40.800 0.035 0.000 0.947 219 D HN 0.494 nan 8.370 nan 0.000 0.509 220 G N 1.290 110.162 108.800 0.120 0.000 2.562 220 G HA2 -0.304 3.656 3.960 0.000 0.000 0.250 220 G HA3 -0.304 3.656 3.960 0.000 0.000 0.250 220 G C -0.391 174.639 174.900 0.217 0.000 1.269 220 G CA -0.465 44.748 45.100 0.189 0.000 0.919 220 G HN 0.283 nan 8.290 nan 0.000 0.574 221 F N 2.446 122.461 119.950 0.108 0.000 2.445 221 F HA 0.655 5.182 4.527 0.000 0.000 0.359 221 F C 0.386 176.236 175.800 0.083 0.000 1.101 221 F CA -0.213 57.840 58.000 0.089 0.000 1.177 221 F CB 0.647 39.687 39.000 0.067 0.000 1.110 221 F HN 0.355 nan 8.300 nan 0.000 0.522 222 K N 7.958 127.972 120.400 -0.643 0.000 2.468 222 K HA 0.436 4.756 4.320 0.000 0.000 0.252 222 K C -1.132 175.121 176.600 -0.578 0.000 0.932 222 K CA -0.599 55.424 56.287 -0.440 0.000 0.794 222 K CB 2.608 35.052 32.500 -0.093 0.000 1.241 222 K HN 0.651 nan 8.250 nan 0.000 0.428 223 I N 3.442 123.800 120.570 -0.354 0.000 2.312 223 I HA 0.241 4.411 4.170 0.000 0.000 0.290 223 I C 0.090 176.238 176.117 0.051 0.000 1.008 223 I CA -0.807 60.363 61.300 -0.216 0.000 1.226 223 I CB 0.494 38.435 38.000 -0.099 0.000 1.371 223 I HN 0.382 nan 8.210 nan 0.000 0.468 224 Y N 5.204 125.427 120.300 -0.128 0.000 2.620 224 Y HA -0.039 4.511 4.550 0.000 0.000 0.330 224 Y C 0.977 176.845 175.900 -0.052 0.000 1.186 224 Y CA -1.128 56.923 58.100 -0.081 0.000 1.467 224 Y CB 0.403 38.824 38.460 -0.066 0.000 1.262 224 Y HN 0.571 nan 8.280 nan 0.000 0.550 225 D N 2.221 122.686 120.400 0.108 0.000 2.344 225 D HA -0.012 4.628 4.640 0.000 0.000 0.244 225 D C 0.126 176.459 176.300 0.054 0.000 1.134 225 D CA -0.362 53.671 54.000 0.056 0.000 0.930 225 D CB 0.726 41.540 40.800 0.024 0.000 1.175 225 D HN 0.635 nan 8.370 nan 0.000 0.437 226 N N 0.429 119.151 118.700 0.037 0.000 2.049 226 N HA -0.266 4.474 4.740 0.000 0.000 0.198 226 N C 1.188 176.712 175.510 0.023 0.000 1.030 226 N CA 1.750 54.819 53.050 0.031 0.000 0.870 226 N CB -0.081 38.418 38.487 0.020 0.000 1.045 226 N HN 0.492 nan 8.380 nan 0.000 0.434 227 E N 1.046 121.253 120.200 0.011 0.000 2.049 227 E HA -0.218 4.132 4.350 0.000 0.000 0.198 227 E C 1.816 178.411 176.600 -0.007 0.000 1.007 227 E CA 1.174 57.574 56.400 -0.001 0.000 0.809 227 E CB -0.153 29.541 29.700 -0.009 0.000 0.749 227 E HN 0.311 nan 8.360 nan 0.000 0.450 228 K N -0.163 120.226 120.400 -0.018 0.000 2.103 228 K HA -0.161 4.159 4.320 0.000 0.000 0.207 228 K C 1.908 178.504 176.600 -0.007 0.000 1.048 228 K CA 1.813 58.068 56.287 -0.053 0.000 0.930 228 K CB -0.135 32.288 32.500 -0.129 0.000 0.716 228 K HN 0.116 nan 8.250 nan 0.000 0.444 229 T N 0.470 115.058 114.554 0.057 0.000 2.812 229 T HA -0.014 4.336 4.350 0.000 0.000 0.264 229 T C 1.842 176.569 174.700 0.045 0.000 1.042 229 T CA 0.986 63.141 62.100 0.092 0.000 1.140 229 T CB -0.258 68.673 68.868 0.104 0.000 0.870 229 T HN 0.405 nan 8.240 nan 0.000 0.445 230 A N 2.123 124.959 122.820 0.027 0.000 1.903 230 A HA -0.246 4.074 4.320 0.000 0.000 0.219 230 A C 2.167 179.756 177.584 0.009 0.000 1.191 230 A CA 2.016 54.062 52.037 0.015 0.000 0.638 230 A CB -0.710 18.295 19.000 0.008 0.000 0.823 230 A HN 0.617 nan 8.150 nan 0.000 0.451 231 E N -0.366 119.835 120.200 0.001 0.000 2.118 231 E HA -0.156 4.194 4.350 0.000 0.000 0.195 231 E C 1.951 178.550 176.600 -0.001 0.000 0.992 231 E CA 1.127 57.523 56.400 -0.006 0.000 0.804 231 E CB -0.314 29.375 29.700 -0.019 0.000 0.741 231 E HN 0.642 nan 8.360 nan 0.000 0.458 232 L N 0.960 122.188 121.223 0.008 0.000 2.141 232 L HA -0.056 4.284 4.340 0.000 0.000 0.209 232 L C 1.570 178.451 176.870 0.018 0.000 1.094 232 L CA 0.329 55.179 54.840 0.018 0.000 0.763 232 L CB -0.162 41.926 42.059 0.049 0.000 0.908 232 L HN 0.081 nan 8.230 nan 0.000 0.437 236 E N 1.445 121.644 120.200 -0.001 0.000 2.187 236 E HA -0.204 4.146 4.350 0.000 0.000 0.199 236 E C 1.791 178.391 176.600 -0.001 0.000 1.004 236 E CA 1.412 57.810 56.400 -0.003 0.000 0.813 236 E CB 0.076 29.773 29.700 -0.005 0.000 0.736 236 E HN 0.384 nan 8.360 nan 0.000 0.468 237 L N 1.025 122.250 121.223 0.002 0.000 2.044 237 L HA -0.133 4.207 4.340 0.000 0.000 0.205 237 L C 2.396 179.266 176.870 0.000 0.000 1.075 237 L CA 1.759 56.600 54.840 0.002 0.000 0.747 237 L CB -0.623 41.440 42.059 0.006 0.000 0.903 237 L HN 0.110 nan 8.230 nan 0.000 0.435 238 K N 0.157 120.557 120.400 0.001 0.000 2.103 238 K HA -0.241 4.079 4.320 0.000 0.000 0.207 238 K C 1.792 178.391 176.600 -0.002 0.000 1.048 238 K CA 1.957 58.244 56.287 -0.000 0.000 0.930 238 K CB 0.018 32.518 32.500 -0.000 0.000 0.716 238 K HN 0.449 nan 8.250 nan 0.000 0.444 239 E N 0.251 120.450 120.200 -0.002 0.000 2.047 239 E HA -0.155 4.195 4.350 0.000 0.000 0.191 239 E C 1.987 178.585 176.600 -0.004 0.000 0.987 239 E CA 1.273 57.670 56.400 -0.004 0.000 0.799 239 E CB 0.105 29.802 29.700 -0.005 0.000 0.752 239 E HN 0.269 nan 8.360 nan 0.000 0.449 240 K N 0.749 121.146 120.400 -0.004 0.000 2.148 240 K HA -0.128 4.192 4.320 0.000 0.000 0.204 240 K C 2.031 178.628 176.600 -0.004 0.000 1.050 240 K CA 0.992 57.276 56.287 -0.005 0.000 0.942 240 K CB 0.009 32.506 32.500 -0.006 0.000 0.724 240 K HN 0.180 nan 8.250 nan 0.000 0.446 241 E N 0.747 120.945 120.200 -0.003 0.000 2.046 241 E HA -0.125 4.226 4.350 0.000 0.000 0.190 241 E C 2.049 178.647 176.600 -0.003 0.000 0.982 241 E CA 0.952 57.351 56.400 -0.003 0.000 0.800 241 E CB -0.092 29.607 29.700 -0.002 0.000 0.756 241 E HN 0.274 nan 8.360 nan 0.000 0.449 242 A N 1.483 124.301 122.820 -0.003 0.000 2.125 242 A HA 0.005 4.325 4.320 0.000 0.000 0.219 242 A C 2.253 179.835 177.584 -0.003 0.000 1.156 242 A CA 1.171 53.206 52.037 -0.003 0.000 0.671 242 A CB -0.394 18.605 19.000 -0.003 0.000 0.794 242 A HN 0.246 nan 8.150 nan 0.000 0.459 243 A N -1.652 121.165 122.820 -0.004 0.000 2.248 243 A HA 0.246 4.566 4.320 0.000 0.000 0.210 243 A C 0.751 178.332 177.584 -0.005 0.000 1.174 243 A CA 1.179 53.213 52.037 -0.005 0.000 0.750 243 A CB -0.104 18.892 19.000 -0.006 0.000 0.780 243 A HN 0.437 nan 8.150 nan 0.000 0.478 244 E N 0.000 120.197 120.200 -0.004 0.000 2.725 244 E HA 0.000 4.350 4.350 0.000 0.000 0.291 244 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 244 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440