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 3nzw_1_D 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 0.000 176.292 176.300 -0.014 0.000 2.045 9 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 9 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 10 R N 0.225 120.715 120.500 -0.017 0.000 2.564 10 R HA 0.643 4.983 4.340 0.000 0.000 0.284 10 R C 0.515 176.819 176.300 0.007 0.000 1.031 10 R CA -0.231 55.862 56.100 -0.012 0.000 0.904 10 R CB 1.558 31.825 30.300 -0.055 0.000 1.199 10 R HN 0.442 nan 8.270 nan 0.000 0.443 11 G N 1.035 109.849 108.800 0.024 0.000 2.378 11 G HA2 -0.184 3.776 3.960 0.000 0.000 0.334 11 G HA3 -0.184 3.776 3.960 0.000 0.000 0.334 11 G C 0.438 175.369 174.900 0.052 0.000 1.339 11 G CA 0.736 45.854 45.100 0.030 0.000 1.158 11 G HN 0.993 nan 8.290 nan 0.000 0.636 12 E N -2.262 117.917 120.200 -0.034 0.000 4.809 12 E HA -0.401 3.949 4.350 0.000 0.000 0.177 12 E C 0.654 177.237 176.600 -0.027 0.000 0.994 12 E CA 2.453 58.838 56.400 -0.025 0.000 1.398 12 E CB -0.659 29.027 29.700 -0.023 0.000 1.720 12 E HN 1.799 nan 8.360 nan 0.000 0.335 13 S N -2.136 113.605 115.700 0.068 0.000 2.514 13 S HA 0.207 4.677 4.470 0.000 0.000 0.296 13 S C -0.290 174.225 174.600 -0.142 0.000 0.634 13 S CA -0.037 58.128 58.200 -0.057 0.000 1.427 13 S CB -0.213 62.841 63.200 -0.243 0.000 1.730 13 S HN 0.373 nan 8.310 nan 0.000 0.457 14 D N -0.180 120.176 120.400 -0.074 0.000 5.004 14 D HA 0.167 4.807 4.640 0.000 0.000 0.132 14 D C -1.125 175.143 176.300 -0.055 0.000 0.647 14 D CA 0.893 54.874 54.000 -0.031 0.000 0.939 14 D CB -1.149 39.666 40.800 0.024 0.000 0.696 14 D HN 0.873 nan 8.370 nan 0.000 0.599 15 F N 0.157 120.119 119.950 0.021 0.000 2.619 15 F HA 0.531 5.058 4.527 -0.000 0.000 0.308 15 F C 0.217 175.879 175.800 -0.231 0.000 1.097 15 F CA -0.484 57.435 58.000 -0.135 0.000 0.953 15 F CB 1.960 40.909 39.000 -0.084 0.000 1.287 15 F HN 0.276 nan 8.300 nan 0.000 0.446 16 S N 1.313 116.803 115.700 -0.349 0.000 2.681 16 S HA 0.478 4.948 4.470 0.000 0.000 0.270 16 S C -2.299 172.257 174.600 -0.073 0.000 1.209 16 S CA -1.157 56.758 58.200 -0.474 0.000 0.988 16 S CB 1.402 64.110 63.200 -0.819 0.000 1.006 16 S HN 0.385 nan 8.310 nan 0.000 0.558 17 P HA 0.053 nan 4.420 nan 0.000 0.239 17 P C 0.658 177.944 177.300 -0.023 0.000 1.184 17 P CA 0.478 63.590 63.100 0.019 0.000 0.760 17 P CB -0.434 31.300 31.700 0.056 0.000 0.884 18 S N -1.230 114.271 115.700 -0.333 0.000 2.845 18 S HA -0.012 4.458 4.470 0.000 0.000 0.246 18 S C 2.008 176.502 174.600 -0.178 0.000 0.987 18 S CA 0.541 58.630 58.200 -0.185 0.000 1.012 18 S CB -1.823 61.299 63.200 -0.130 0.000 0.793 18 S HN 0.341 nan 8.310 nan 0.000 0.544 19 G N 2.375 111.121 108.800 -0.091 0.000 2.650 19 G HA2 -0.523 3.437 3.960 0.000 0.000 0.246 19 G HA3 -0.523 3.437 3.960 0.000 0.000 0.246 19 G C 0.283 175.204 174.900 0.034 0.000 0.999 19 G CA 0.997 46.016 45.100 -0.135 0.000 0.671 19 G HN 1.107 nan 8.290 nan 0.000 0.579 20 N N 0.447 119.151 118.700 0.006 0.000 2.028 20 N HA 0.030 4.770 4.740 0.000 0.000 0.268 20 N C 0.552 176.063 175.510 0.002 0.000 1.217 20 N CA 1.003 54.055 53.050 0.004 0.000 0.849 20 N CB -0.256 38.232 38.487 0.003 0.000 1.050 20 N HN 1.463 nan 8.380 nan 0.000 0.479 21 L N -1.565 119.573 121.223 -0.142 0.000 3.133 21 L HA -0.284 4.056 4.340 0.000 0.000 0.532 21 L C 0.799 177.497 176.870 -0.286 0.000 1.002 21 L CA 0.177 54.851 54.840 -0.277 0.000 1.276 21 L CB -0.949 40.995 42.059 -0.193 0.000 1.195 21 L HN 0.591 nan 8.230 nan 0.000 0.594 22 F N 0.658 120.445 119.950 -0.272 0.000 2.045 22 F HA -0.344 4.183 4.527 -0.000 0.000 0.297 22 F C 2.420 177.737 175.800 -0.804 0.000 1.114 22 F CA 2.149 59.778 58.000 -0.619 0.000 1.207 22 F CB -0.254 38.425 39.000 -0.534 0.000 0.964 22 F HN 0.642 nan 8.300 nan 0.000 0.486 23 Q N 0.155 119.822 119.800 -0.222 0.000 2.152 23 Q HA -0.163 4.177 4.340 0.000 0.000 0.206 23 Q C 2.505 178.384 176.000 -0.201 0.000 0.985 23 Q CA 1.526 57.211 55.803 -0.196 0.000 0.863 23 Q CB -0.881 27.760 28.738 -0.161 0.000 0.904 23 Q HN 0.364 nan 8.270 nan 0.000 0.422 24 V N 1.266 121.080 119.914 -0.166 0.000 2.323 24 V HA -0.189 3.931 4.120 0.000 0.000 0.244 24 V C 2.247 178.313 176.094 -0.047 0.000 1.041 24 V CA 1.517 63.755 62.300 -0.103 0.000 1.025 24 V CB -0.405 31.401 31.823 -0.028 0.000 0.656 24 V HN 0.241 nan 8.190 nan 0.000 0.451 25 E N -0.166 119.989 120.200 -0.075 0.000 2.051 25 E HA -0.195 4.155 4.350 0.000 0.000 0.192 25 E C 2.215 178.910 176.600 0.157 0.000 0.991 25 E CA 1.504 57.913 56.400 0.015 0.000 0.799 25 E CB -0.497 29.196 29.700 -0.011 0.000 0.748 25 E HN 0.668 nan 8.360 nan 0.000 0.449 26 Y N 1.064 121.397 120.300 0.056 0.000 2.274 26 Y HA -0.096 4.454 4.550 0.000 0.000 0.290 26 Y C 2.711 178.617 175.900 0.011 0.000 1.145 26 Y CA 0.623 58.747 58.100 0.040 0.000 1.203 26 Y CB -1.199 37.285 38.460 0.040 0.000 0.984 26 Y HN -0.008 nan 8.280 nan 0.000 0.533 27 S N -0.108 115.672 115.700 0.133 0.000 2.368 27 S HA -0.141 4.329 4.470 0.000 0.000 0.225 27 S C 2.041 176.683 174.600 0.070 0.000 1.030 27 S CA 0.922 59.156 58.200 0.057 0.000 0.999 27 S CB -0.359 62.829 63.200 -0.019 0.000 0.844 27 S HN 0.235 nan 8.310 nan 0.000 0.459 28 L N 2.087 123.358 121.223 0.078 0.000 2.131 28 L HA 0.016 4.356 4.340 0.000 0.000 0.210 28 L C 2.595 179.513 176.870 0.079 0.000 1.092 28 L CA 1.596 56.484 54.840 0.080 0.000 0.759 28 L CB -1.025 41.084 42.059 0.083 0.000 0.903 28 L HN 0.295 nan 8.230 nan 0.000 0.435 29 E N -0.578 119.678 120.200 0.093 0.000 2.110 29 E HA -0.135 4.215 4.350 0.000 0.000 0.193 29 E C 2.288 178.917 176.600 0.049 0.000 0.988 29 E CA 1.263 57.706 56.400 0.071 0.000 0.804 29 E CB -0.238 29.508 29.700 0.076 0.000 0.745 29 E HN 0.460 nan 8.360 nan 0.000 0.458 30 A N 1.059 123.910 122.820 0.052 0.000 1.969 30 A HA -0.102 4.218 4.320 0.000 0.000 0.218 30 A C 2.267 179.873 177.584 0.036 0.000 1.169 30 A CA 0.822 52.881 52.037 0.036 0.000 0.635 30 A CB -0.552 18.470 19.000 0.037 0.000 0.810 30 A HN 0.173 nan 8.150 nan 0.000 0.445 31 I N -0.671 119.927 120.570 0.047 0.000 2.614 31 I HA -0.219 3.951 4.170 0.000 0.000 0.258 31 I C 2.228 178.367 176.117 0.036 0.000 1.189 31 I CA 1.128 62.456 61.300 0.047 0.000 1.462 31 I CB -0.185 37.855 38.000 0.068 0.000 1.092 31 I HN 0.299 nan 8.210 nan 0.000 0.442 32 K N 0.776 121.196 120.400 0.034 0.000 2.148 32 K HA -0.047 4.274 4.320 0.000 0.000 0.204 32 K C 1.832 178.440 176.600 0.013 0.000 1.050 32 K CA 1.063 57.364 56.287 0.022 0.000 0.942 32 K CB -0.027 32.488 32.500 0.024 0.000 0.724 32 K HN 0.331 nan 8.250 nan 0.000 0.446 33 L N 0.587 121.819 121.223 0.014 0.000 2.552 33 L HA 0.046 4.386 4.340 0.000 0.000 0.227 33 L C 1.321 178.196 176.870 0.007 0.000 1.146 33 L CA -0.340 54.505 54.840 0.008 0.000 0.858 33 L CB -0.548 41.516 42.059 0.008 0.000 0.969 33 L HN 0.094 nan 8.230 nan 0.000 0.451 34 G N -0.346 108.460 108.800 0.010 0.000 2.599 34 G HA2 0.254 4.214 3.960 0.000 0.000 0.264 34 G HA3 0.254 4.214 3.960 0.000 0.000 0.264 34 G C -0.014 174.886 174.900 0.001 0.000 1.200 34 G CA -0.382 44.723 45.100 0.007 0.000 0.896 34 G HN 0.102 nan 8.290 nan 0.000 0.536 35 S N -0.755 114.945 115.700 -0.001 0.000 2.579 35 S HA 0.264 4.734 4.470 0.000 0.000 0.275 35 S C 0.726 175.320 174.600 -0.011 0.000 1.345 35 S CA -0.240 57.957 58.200 -0.005 0.000 1.031 35 S CB 0.822 64.020 63.200 -0.004 0.000 0.892 35 S HN 0.645 nan 8.310 nan 0.000 0.529 36 T N 2.416 116.960 114.554 -0.017 0.000 2.919 36 T HA 0.520 4.870 4.350 0.000 0.000 0.302 36 T C 0.060 174.742 174.700 -0.030 0.000 1.031 36 T CA -0.311 61.773 62.100 -0.027 0.000 1.127 36 T CB 0.695 69.546 68.868 -0.029 0.000 0.952 36 T HN 0.748 nan 8.240 nan 0.000 0.540 37 A N 3.100 125.894 122.820 -0.044 0.000 2.422 37 A HA 0.803 5.123 4.320 0.000 0.000 0.302 37 A C -0.926 176.617 177.584 -0.069 0.000 1.041 37 A CA -0.745 51.266 52.037 -0.044 0.000 0.708 37 A CB 1.003 19.983 19.000 -0.033 0.000 1.257 37 A HN 0.807 nan 8.150 nan 0.000 0.414 38 I N 1.266 121.799 120.570 -0.060 0.000 2.686 38 I HA 0.656 4.826 4.170 0.000 0.000 0.295 38 I C 0.347 176.430 176.117 -0.057 0.000 1.114 38 I CA -0.622 60.634 61.300 -0.073 0.000 1.038 38 I CB 2.800 40.766 38.000 -0.056 0.000 1.238 38 I HN 0.783 nan 8.210 nan 0.000 0.420 39 G N 6.165 114.924 108.800 -0.067 0.000 2.617 39 G HA2 0.827 4.787 3.960 0.000 0.000 0.306 39 G HA3 0.827 4.787 3.960 0.000 0.000 0.306 39 G C -1.251 173.631 174.900 -0.030 0.000 1.360 39 G CA -0.393 44.685 45.100 -0.037 0.000 0.983 39 G HN 0.449 nan 8.290 nan 0.000 0.496 40 I N 1.326 121.900 120.570 0.007 0.000 2.534 40 I HA 0.541 4.711 4.170 0.000 0.000 0.288 40 I C 0.149 176.313 176.117 0.078 0.000 1.077 40 I CA -0.979 60.353 61.300 0.054 0.000 1.051 40 I CB 2.292 40.357 38.000 0.109 0.000 1.234 40 I HN 0.596 nan 8.210 nan 0.000 0.425 41 A N 4.239 127.123 122.820 0.106 0.000 2.305 41 A HA 0.874 5.194 4.320 0.000 0.000 0.322 41 A C -0.064 177.669 177.584 0.247 0.000 1.187 41 A CA -0.362 51.752 52.037 0.129 0.000 0.825 41 A CB 0.991 20.050 19.000 0.098 0.000 1.164 41 A HN 0.749 nan 8.150 nan 0.000 0.498 42 T N -0.970 113.653 114.554 0.114 0.000 2.883 42 T HA 0.447 4.797 4.350 0.000 0.000 0.296 42 T C 0.209 174.934 174.700 0.041 0.000 1.117 42 T CA -0.820 61.341 62.100 0.102 0.000 1.006 42 T CB 1.354 70.230 68.868 0.013 0.000 1.191 42 T HN 0.480 nan 8.240 nan 0.000 0.508 43 K N 0.147 120.606 120.400 0.098 0.000 2.616 43 K HA 0.034 4.354 4.320 0.000 0.000 0.192 43 K C 0.939 177.604 176.600 0.108 0.000 1.031 43 K CA 0.806 57.198 56.287 0.174 0.000 1.004 43 K CB 0.021 32.604 32.500 0.137 0.000 0.810 43 K HN 0.642 nan 8.250 nan 0.000 0.497 44 E N -0.279 119.849 120.200 -0.120 0.000 2.601 44 E HA 0.136 4.486 4.350 0.000 0.000 0.219 44 E C 0.101 176.363 176.600 -0.564 0.000 0.964 44 E CA -0.366 55.920 56.400 -0.191 0.000 1.050 44 E CB 1.240 30.882 29.700 -0.096 0.000 1.068 44 E HN 0.333 nan 8.360 nan 0.000 0.496 45 G N -0.037 108.051 108.800 -1.187 0.000 2.353 45 G HA2 -0.019 3.941 3.960 0.000 0.000 0.424 45 G HA3 -0.019 3.941 3.960 0.000 0.000 0.424 45 G C -1.444 173.136 174.900 -0.532 0.000 1.320 45 G CA -0.926 43.399 45.100 -1.291 0.000 0.995 45 G HN -0.014 nan 8.290 nan 0.000 0.580 46 V N -0.238 119.547 119.914 -0.215 0.000 2.540 46 V HA 0.699 4.819 4.120 0.000 0.000 0.302 46 V C 0.256 176.339 176.094 -0.018 0.000 1.035 46 V CA -0.813 61.471 62.300 -0.028 0.000 0.873 46 V CB 1.607 33.487 31.823 0.095 0.000 0.992 46 V HN 0.869 nan 8.190 nan 0.000 0.428 47 V N 5.610 125.511 119.914 -0.022 0.000 2.483 47 V HA 0.541 4.661 4.120 0.000 0.000 0.295 47 V C -0.626 175.438 176.094 -0.050 0.000 1.035 47 V CA -0.581 61.681 62.300 -0.063 0.000 0.896 47 V CB 1.696 33.485 31.823 -0.057 0.000 0.986 47 V HN 0.569 nan 8.190 nan 0.000 0.447 48 L N 3.937 125.107 121.223 -0.088 0.000 2.376 48 L HA 0.861 5.201 4.340 0.000 0.000 0.275 48 L C 0.288 177.103 176.870 -0.092 0.000 0.987 48 L CA 0.182 54.995 54.840 -0.046 0.000 0.828 48 L CB 1.639 43.720 42.059 0.037 0.000 1.249 48 L HN 0.778 nan 8.230 nan 0.000 0.409 49 G N 2.474 111.234 108.800 -0.067 0.000 2.524 49 G HA2 0.727 4.687 3.960 0.000 0.000 0.310 49 G HA3 0.727 4.687 3.960 0.000 0.000 0.310 49 G C -1.474 173.402 174.900 -0.041 0.000 1.279 49 G CA -0.542 44.517 45.100 -0.069 0.000 0.974 49 G HN 0.630 nan 8.290 nan 0.000 0.484 50 V N -1.176 118.718 119.914 -0.033 0.000 3.049 50 V HA 0.745 4.865 4.120 0.000 0.000 0.309 50 V C -0.514 175.570 176.094 -0.016 0.000 1.148 50 V CA -1.222 61.066 62.300 -0.021 0.000 0.990 50 V CB 2.005 33.822 31.823 -0.010 0.000 1.039 50 V HN 0.861 nan 8.190 nan 0.000 0.430 51 E N 1.841 122.033 120.200 -0.013 0.000 2.089 51 E HA 0.298 4.648 4.350 0.000 0.000 0.284 51 E C 0.398 176.995 176.600 -0.004 0.000 1.023 51 E CA -0.539 55.856 56.400 -0.009 0.000 0.819 51 E CB 1.524 31.218 29.700 -0.010 0.000 1.076 51 E HN 0.716 nan 8.360 nan 0.000 0.396 52 K N 2.907 123.306 120.400 -0.001 0.000 2.020 52 K HA -0.181 4.139 4.320 0.000 0.000 0.212 52 K C 0.561 177.162 176.600 0.002 0.000 1.050 52 K CA 1.458 57.746 56.287 0.002 0.000 0.929 52 K CB -0.168 32.334 32.500 0.004 0.000 0.714 52 K HN 0.682 nan 8.250 nan 0.000 0.443 53 R N -0.564 119.936 120.500 0.001 0.000 3.209 53 R HA -0.206 4.134 4.340 0.000 0.000 0.252 53 R C -1.082 175.219 176.300 0.002 0.000 0.958 53 R CA 0.142 56.243 56.100 0.001 0.000 0.651 53 R CB -1.777 28.523 30.300 -0.000 0.000 1.142 53 R HN 0.306 nan 8.270 nan 0.000 0.441 54 A N 0.846 123.668 122.820 0.003 0.000 2.425 54 A HA 0.234 4.554 4.320 0.000 0.000 0.242 54 A C 1.425 179.011 177.584 0.003 0.000 1.077 54 A CA 0.458 52.497 52.037 0.003 0.000 0.781 54 A CB 0.396 19.398 19.000 0.004 0.000 1.020 54 A HN 0.694 nan 8.150 nan 0.000 0.494 55 T N -1.967 112.589 114.554 0.003 0.000 3.105 55 T HA 0.440 4.790 4.350 0.000 0.000 0.253 55 T C 0.292 174.993 174.700 0.002 0.000 1.047 55 T CA 0.450 62.551 62.100 0.002 0.000 0.944 55 T CB -0.341 68.528 68.868 0.002 0.000 1.016 55 T HN 1.284 nan 8.240 nan 0.000 0.544 56 S N 1.131 116.833 115.700 0.002 0.000 2.558 56 S HA 0.428 4.898 4.470 0.000 0.000 0.277 56 S C -2.511 172.091 174.600 0.003 0.000 1.143 56 S CA -0.938 57.263 58.200 0.002 0.000 0.865 56 S CB 1.853 65.054 63.200 0.002 0.000 1.102 56 S HN -0.063 nan 8.310 nan 0.000 0.454 57 P HA 0.038 nan 4.420 nan 0.000 0.225 57 P C 1.227 178.529 177.300 0.003 0.000 1.148 57 P CA 0.665 63.767 63.100 0.003 0.000 0.779 57 P CB 0.028 31.730 31.700 0.002 0.000 0.780 58 L N -1.039 120.186 121.223 0.003 0.000 2.492 58 L HA 0.086 4.426 4.340 0.000 0.000 0.223 58 L C 1.412 178.284 176.870 0.004 0.000 1.132 58 L CA -0.144 54.698 54.840 0.003 0.000 0.850 58 L CB -0.211 41.850 42.059 0.003 0.000 0.966 58 L HN 0.044 nan 8.230 nan 0.000 0.454 59 L N 1.929 123.155 121.223 0.004 0.000 2.319 59 L HA 0.130 4.470 4.340 0.000 0.000 0.280 59 L C 0.148 177.022 176.870 0.006 0.000 1.099 59 L CA 0.313 55.156 54.840 0.005 0.000 0.828 59 L CB 0.696 42.758 42.059 0.005 0.000 1.150 59 L HN 0.210 nan 8.230 nan 0.000 0.442 60 E N 3.368 123.572 120.200 0.007 0.000 1.881 60 E HA -0.049 4.301 4.350 0.000 0.000 0.264 60 E C 1.453 178.058 176.600 0.009 0.000 1.243 60 E CA 0.267 56.672 56.400 0.008 0.000 0.965 60 E CB 0.406 30.111 29.700 0.008 0.000 1.055 60 E HN 0.777 nan 8.360 nan 0.000 0.412 61 S N 3.172 118.877 115.700 0.008 0.000 2.413 61 S HA -0.261 4.209 4.470 0.000 0.000 0.237 61 S C 1.340 175.947 174.600 0.011 0.000 1.044 61 S CA 1.888 60.093 58.200 0.009 0.000 1.024 61 S CB -0.204 63.001 63.200 0.008 0.000 0.829 61 S HN 0.574 nan 8.310 nan 0.000 0.475 62 D N 1.792 122.200 120.400 0.013 0.000 2.363 62 D HA -0.001 4.639 4.640 0.000 0.000 0.226 62 D C 1.657 177.967 176.300 0.017 0.000 1.020 62 D CA 0.847 54.857 54.000 0.016 0.000 0.892 62 D CB -0.715 40.095 40.800 0.017 0.000 0.900 62 D HN 0.668 nan 8.370 nan 0.000 0.531 63 S N -0.316 115.393 115.700 0.014 0.000 2.605 63 S HA 0.147 4.617 4.470 0.000 0.000 0.217 63 S C 0.686 175.294 174.600 0.014 0.000 0.958 63 S CA -0.688 57.520 58.200 0.014 0.000 0.919 63 S CB -0.648 62.559 63.200 0.012 0.000 0.780 63 S HN 0.207 nan 8.310 nan 0.000 0.507 64 I N 2.434 123.012 120.570 0.014 0.000 2.291 64 I HA 0.279 4.449 4.170 0.000 0.000 0.292 64 I C 0.221 176.348 176.117 0.017 0.000 1.064 64 I CA -0.108 61.200 61.300 0.013 0.000 1.269 64 I CB 0.902 38.908 38.000 0.011 0.000 1.418 64 I HN 0.294 nan 8.210 nan 0.000 0.485 65 E N 7.252 127.462 120.200 0.017 0.000 2.167 65 E HA 0.214 4.564 4.350 0.000 0.000 0.247 65 E C 0.033 176.644 176.600 0.018 0.000 0.961 65 E CA -0.249 56.164 56.400 0.023 0.000 0.797 65 E CB 0.570 30.284 29.700 0.022 0.000 1.182 65 E HN 0.504 nan 8.360 nan 0.000 0.437 66 K N 3.082 123.494 120.400 0.020 0.000 2.358 66 K HA 0.305 4.625 4.320 0.000 0.000 0.200 66 K C -0.023 176.591 176.600 0.023 0.000 1.030 66 K CA 0.091 56.386 56.287 0.014 0.000 1.097 66 K CB 0.734 33.239 32.500 0.009 0.000 0.862 66 K HN 0.428 nan 8.250 nan 0.000 0.534 67 I N 2.041 122.640 120.570 0.049 0.000 2.439 67 I HA 0.185 4.355 4.170 0.000 0.000 0.283 67 I C -0.669 175.518 176.117 0.118 0.000 1.023 67 I CA -1.147 60.212 61.300 0.099 0.000 1.100 67 I CB 1.853 39.940 38.000 0.146 0.000 1.238 67 I HN -0.260 nan 8.210 nan 0.000 0.445 68 V N 1.978 121.895 119.914 0.004 0.000 2.914 68 V HA 0.585 4.705 4.120 0.000 0.000 0.314 68 V C -0.446 175.378 176.094 -0.449 0.000 1.084 68 V CA -0.743 61.500 62.300 -0.095 0.000 0.963 68 V CB 2.007 33.778 31.823 -0.088 0.000 1.025 68 V HN 0.803 nan 8.190 nan 0.000 0.432 69 E N 1.892 121.808 120.200 -0.474 0.000 2.283 69 E HA 0.337 4.687 4.350 0.000 0.000 0.278 69 E C -0.097 176.275 176.600 -0.380 0.000 1.027 69 E CA -0.719 55.246 56.400 -0.726 0.000 0.843 69 E CB 1.396 30.917 29.700 -0.297 0.000 1.062 69 E HN 0.702 nan 8.360 nan 0.000 0.401 70 I N 2.350 122.691 120.570 -0.380 0.000 2.810 70 I HA 0.171 4.341 4.170 0.000 0.000 0.262 70 I C 0.598 176.617 176.117 -0.163 0.000 1.131 70 I CA 0.682 61.841 61.300 -0.235 0.000 1.453 70 I CB -0.416 37.441 38.000 -0.239 0.000 1.161 70 I HN 0.573 nan 8.210 nan 0.000 0.444 71 D N -1.150 119.151 120.400 -0.164 0.000 2.665 71 D HA 0.215 4.855 4.640 0.000 0.000 0.287 71 D C 0.744 177.076 176.300 0.053 0.000 1.266 71 D CA -0.549 53.437 54.000 -0.024 0.000 0.830 71 D CB 1.675 42.499 40.800 0.040 0.000 1.356 71 D HN -0.239 nan 8.370 nan 0.000 0.437 72 R N -0.322 120.290 120.500 0.186 0.000 2.139 72 R HA -0.181 4.159 4.340 0.000 0.000 0.243 72 R C 1.322 177.799 176.300 0.295 0.000 1.145 72 R CA 1.662 57.898 56.100 0.226 0.000 0.976 72 R CB -0.184 30.231 30.300 0.192 0.000 0.866 72 R HN 0.480 nan 8.270 nan 0.000 0.449 73 H N -1.922 117.214 119.070 0.111 0.000 2.549 73 H HA 0.297 4.853 4.556 0.000 0.000 0.279 73 H C -0.027 175.385 175.328 0.140 0.000 1.018 73 H CA -0.246 55.889 56.048 0.146 0.000 1.175 73 H CB 0.053 29.889 29.762 0.122 0.000 1.485 73 H HN 0.085 nan 8.280 nan 0.000 0.543 74 I N 1.009 121.431 120.570 -0.247 0.000 2.534 74 I HA 0.494 4.664 4.170 0.000 0.000 0.288 74 I C -0.019 175.928 176.117 -0.283 0.000 1.077 74 I CA -0.980 60.167 61.300 -0.255 0.000 1.051 74 I CB 2.470 40.216 38.000 -0.423 0.000 1.234 74 I HN 0.209 nan 8.210 nan 0.000 0.425 75 G N 3.531 112.208 108.800 -0.205 0.000 2.568 75 G HA2 0.672 4.632 3.960 0.000 0.000 0.313 75 G HA3 0.672 4.632 3.960 0.000 0.000 0.313 75 G C -1.771 172.981 174.900 -0.247 0.000 1.227 75 G CA -0.551 44.201 45.100 -0.579 0.000 0.979 75 G HN 0.662 nan 8.290 nan 0.000 0.486 76 C N -0.110 119.034 119.300 -0.260 0.000 2.880 76 C HA 0.865 5.325 4.460 0.000 0.000 0.320 76 C C -0.155 174.822 174.990 -0.022 0.000 1.176 76 C CA 0.082 59.043 59.018 -0.096 0.000 1.390 76 C CB 0.463 28.122 27.740 -0.134 0.000 1.846 76 C HN 1.250 nan 8.230 nan 0.000 0.478 77 A N 6.705 129.532 122.820 0.013 0.000 2.386 77 A HA 0.933 5.253 4.320 0.000 0.000 0.311 77 A C -0.600 176.989 177.584 0.008 0.000 1.068 77 A CA -0.549 51.499 52.037 0.020 0.000 0.743 77 A CB 1.305 20.322 19.000 0.028 0.000 1.258 77 A HN 1.271 nan 8.150 nan 0.000 0.429 78 M N 0.287 119.888 119.600 0.001 0.000 2.716 78 M HA 0.873 5.353 4.480 0.000 0.000 0.307 78 M C -0.612 175.691 176.300 0.004 0.000 1.223 78 M CA -0.588 54.712 55.300 -0.001 0.000 0.871 78 M CB 2.163 34.753 32.600 -0.017 0.000 1.739 78 M HN 0.698 nan 8.290 nan 0.000 0.475 79 S N 0.250 115.957 115.700 0.012 0.000 2.592 79 S HA 0.812 5.282 4.470 0.000 0.000 0.275 79 S C -0.492 174.122 174.600 0.023 0.000 1.169 79 S CA 0.570 58.778 58.200 0.013 0.000 0.958 79 S CB 1.234 64.440 63.200 0.009 0.000 1.095 79 S HN 1.717 nan 8.310 nan 0.000 0.471 80 G N 3.239 112.050 108.800 0.019 0.000 2.250 80 G HA2 -0.028 3.932 3.960 0.000 0.000 0.189 80 G HA3 -0.028 3.932 3.960 0.000 0.000 0.189 80 G C -1.238 173.675 174.900 0.022 0.000 1.298 80 G CA -0.547 44.568 45.100 0.025 0.000 1.246 80 G HN 1.014 nan 8.290 nan 0.000 0.513 81 L N 2.768 124.009 121.223 0.030 0.000 2.451 81 L HA 0.201 4.541 4.340 0.000 0.000 0.272 81 L C 2.457 179.343 176.870 0.027 0.000 1.258 81 L CA 0.539 55.397 54.840 0.030 0.000 1.132 81 L CB -0.080 42.004 42.059 0.041 0.000 1.361 81 L HN 0.892 nan 8.230 nan 0.000 0.438 82 T N -1.830 112.734 114.554 0.015 0.000 2.822 82 T HA -0.264 4.086 4.350 0.000 0.000 0.270 82 T C 1.856 176.559 174.700 0.006 0.000 1.064 82 T CA 1.146 63.249 62.100 0.005 0.000 1.131 82 T CB 0.020 68.890 68.868 0.003 0.000 0.858 82 T HN 0.581 nan 8.240 nan 0.000 0.483 83 A N 2.026 124.856 122.820 0.017 0.000 1.972 83 A HA -0.072 4.248 4.320 0.000 0.000 0.219 83 A C 2.069 179.674 177.584 0.036 0.000 1.169 83 A CA 1.621 53.672 52.037 0.022 0.000 0.635 83 A CB -0.761 18.254 19.000 0.025 0.000 0.810 83 A HN 0.477 nan 8.150 nan 0.000 0.446 84 D N -0.109 120.325 120.400 0.056 0.000 2.310 84 D HA 0.048 4.688 4.640 0.000 0.000 0.212 84 D C 1.889 178.198 176.300 0.014 0.000 0.965 84 D CA 1.103 55.172 54.000 0.116 0.000 0.879 84 D CB -0.136 40.780 40.800 0.193 0.000 0.921 84 D HN 0.461 nan 8.370 nan 0.000 0.510 85 A N 0.382 123.172 122.820 -0.050 0.000 2.123 85 A HA -0.054 4.266 4.320 0.000 0.000 0.214 85 A C 2.009 179.528 177.584 -0.109 0.000 1.152 85 A CA 0.351 52.307 52.037 -0.135 0.000 0.728 85 A CB 0.001 18.943 19.000 -0.097 0.000 0.814 85 A HN -0.043 nan 8.150 nan 0.000 0.464 86 R N 1.101 121.574 120.500 -0.046 0.000 2.094 86 R HA -0.148 4.192 4.340 0.000 0.000 0.239 86 R C 2.504 178.789 176.300 -0.025 0.000 1.137 86 R CA 1.954 58.038 56.100 -0.027 0.000 0.943 86 R CB -1.548 28.752 30.300 -0.000 0.000 0.850 86 R HN 0.702 nan 8.270 nan 0.000 0.433 87 S N 0.298 115.998 115.700 -0.000 0.000 2.423 87 S HA -0.101 4.369 4.470 0.000 0.000 0.231 87 S C 2.134 176.728 174.600 -0.010 0.000 1.014 87 S CA 1.120 59.339 58.200 0.033 0.000 0.965 87 S CB -0.248 63.021 63.200 0.115 0.000 0.785 87 S HN 0.212 nan 8.310 nan 0.000 0.495 88 M N 0.819 120.329 119.600 -0.151 0.000 2.132 88 M HA 0.018 4.498 4.480 0.000 0.000 0.263 88 M C 1.968 178.216 176.300 -0.086 0.000 1.065 88 M CA 1.220 56.391 55.300 -0.216 0.000 1.122 88 M CB -0.540 31.794 32.600 -0.444 0.000 1.365 88 M HN 0.265 nan 8.290 nan 0.000 0.411 89 I N 0.437 120.952 120.570 -0.092 0.000 2.179 89 I HA -0.235 3.935 4.170 0.000 0.000 0.242 89 I C 2.418 178.508 176.117 -0.045 0.000 1.088 89 I CA 1.630 62.884 61.300 -0.075 0.000 1.357 89 I CB -1.486 36.468 38.000 -0.077 0.000 1.051 89 I HN 0.314 nan 8.210 nan 0.000 0.409 90 E N 0.881 121.070 120.200 -0.020 0.000 2.085 90 E HA -0.301 4.049 4.350 0.000 0.000 0.194 90 E C 2.294 178.895 176.600 0.001 0.000 0.994 90 E CA 1.850 58.246 56.400 -0.008 0.000 0.801 90 E CB -0.471 29.236 29.700 0.012 0.000 0.743 90 E HN 0.600 nan 8.360 nan 0.000 0.453 91 H N -0.624 118.415 119.070 -0.052 0.000 2.353 91 H HA 0.046 4.602 4.556 0.000 0.000 0.300 91 H C 1.771 177.061 175.328 -0.064 0.000 1.090 91 H CA 2.129 58.150 56.048 -0.045 0.000 1.327 91 H CB -0.276 29.463 29.762 -0.037 0.000 1.383 91 H HN 0.236 nan 8.280 nan 0.000 0.508 92 A N 0.859 123.672 122.820 -0.010 0.000 1.873 92 A HA -0.137 4.183 4.320 0.000 0.000 0.215 92 A C 2.425 179.931 177.584 -0.129 0.000 1.186 92 A CA 1.514 53.504 52.037 -0.078 0.000 0.616 92 A CB -0.473 18.484 19.000 -0.071 0.000 0.823 92 A HN 0.481 nan 8.150 nan 0.000 0.442 93 R N -0.955 119.481 120.500 -0.108 0.000 2.083 93 R HA -0.098 4.242 4.340 0.000 0.000 0.237 93 R C 2.286 178.522 176.300 -0.106 0.000 1.137 93 R CA 1.910 57.952 56.100 -0.097 0.000 0.951 93 R CB -0.781 29.474 30.300 -0.076 0.000 0.851 93 R HN 0.514 nan 8.270 nan 0.000 0.434 94 T N 0.672 115.145 114.554 -0.135 0.000 2.788 94 T HA -0.112 4.238 4.350 0.000 0.000 0.268 94 T C 1.890 176.476 174.700 -0.190 0.000 1.044 94 T CA 1.346 63.353 62.100 -0.154 0.000 1.139 94 T CB -0.187 68.584 68.868 -0.161 0.000 0.867 94 T HN 0.391 nan 8.240 nan 0.000 0.454 95 A N 1.359 124.026 122.820 -0.255 0.000 1.898 95 A HA 0.200 4.520 4.320 0.000 0.000 0.216 95 A C 2.623 180.154 177.584 -0.087 0.000 1.181 95 A CA 1.756 53.668 52.037 -0.208 0.000 0.620 95 A CB -1.054 17.791 19.000 -0.258 0.000 0.819 95 A HN 0.495 nan 8.150 nan 0.000 0.442 96 A N -0.584 122.188 122.820 -0.080 0.000 1.873 96 A HA 0.012 4.332 4.320 0.000 0.000 0.215 96 A C 2.237 179.837 177.584 0.026 0.000 1.186 96 A CA 1.786 53.817 52.037 -0.010 0.000 0.616 96 A CB -0.966 18.020 19.000 -0.023 0.000 0.823 96 A HN 0.377 nan 8.150 nan 0.000 0.442 97 V N -0.323 119.575 119.914 -0.027 0.000 2.343 97 V HA -0.218 3.902 4.120 0.000 0.000 0.247 97 V C 2.751 178.792 176.094 -0.087 0.000 1.051 97 V CA 2.460 64.739 62.300 -0.036 0.000 1.036 97 V CB -1.231 30.559 31.823 -0.055 0.000 0.654 97 V HN 0.601 nan 8.190 nan 0.000 0.451 98 T N -1.143 113.315 114.554 -0.160 0.000 2.684 98 T HA -0.281 4.069 4.350 0.000 0.000 0.267 98 T C 1.841 176.317 174.700 -0.374 0.000 1.036 98 T CA 2.193 64.077 62.100 -0.359 0.000 1.148 98 T CB -0.392 68.238 68.868 -0.396 0.000 0.863 98 T HN 0.731 nan 8.240 nan 0.000 0.436 99 H N 1.483 120.450 119.070 -0.172 0.000 2.352 99 H HA -0.055 4.501 4.556 0.000 0.000 0.299 99 H C 2.388 177.777 175.328 0.101 0.000 1.097 99 H CA 1.893 57.972 56.048 0.051 0.000 1.311 99 H CB -0.215 29.604 29.762 0.096 0.000 1.377 99 H HN 0.270 nan 8.280 nan 0.000 0.504 100 N N 0.038 118.836 118.700 0.163 0.000 2.223 100 N HA -0.149 4.591 4.740 0.000 0.000 0.185 100 N C 2.019 177.537 175.510 0.014 0.000 1.016 100 N CA 1.140 54.262 53.050 0.119 0.000 0.863 100 N CB -0.096 38.443 38.487 0.087 0.000 0.983 100 N HN 0.411 nan 8.380 nan 0.000 0.429 101 L N 0.613 121.789 121.223 -0.078 0.000 2.056 101 L HA -0.094 4.246 4.340 0.000 0.000 0.207 101 L C 1.777 178.635 176.870 -0.020 0.000 1.078 101 L CA 1.508 56.299 54.840 -0.081 0.000 0.749 101 L CB -0.967 40.996 42.059 -0.160 0.000 0.901 101 L HN 0.121 nan 8.230 nan 0.000 0.433 102 Y N -1.495 118.663 120.300 -0.236 0.000 2.314 102 Y HA -0.088 4.462 4.550 0.000 0.000 0.293 102 Y C 1.644 177.137 175.900 -0.678 0.000 1.129 102 Y CA 0.780 58.577 58.100 -0.505 0.000 1.201 102 Y CB -0.712 37.302 38.460 -0.743 0.000 0.999 102 Y HN 0.277 nan 8.280 nan 0.000 0.541 103 Y N -1.137 119.127 120.300 -0.060 0.000 2.527 103 Y HA 0.207 4.757 4.550 0.000 0.000 0.247 103 Y C 0.371 176.255 175.900 -0.028 0.000 1.138 103 Y CA -0.395 57.649 58.100 -0.092 0.000 1.228 103 Y CB 0.472 38.786 38.460 -0.244 0.000 1.252 103 Y HN -0.064 nan 8.280 nan 0.000 0.531 104 D N 2.234 122.695 120.400 0.102 0.000 2.689 104 D HA -0.214 4.426 4.640 0.000 0.000 0.237 104 D C -0.238 176.119 176.300 0.095 0.000 1.148 104 D CA 1.676 55.723 54.000 0.078 0.000 0.656 104 D CB -0.726 40.108 40.800 0.056 0.000 1.050 104 D HN 0.750 nan 8.370 nan 0.000 0.426 105 E N -1.762 118.518 120.200 0.134 0.000 2.435 105 E HA 0.472 4.822 4.350 0.000 0.000 0.277 105 E C -1.431 175.252 176.600 0.138 0.000 1.106 105 E CA -1.116 55.353 56.400 0.115 0.000 0.868 105 E CB 0.431 30.211 29.700 0.133 0.000 1.454 105 E HN -0.108 nan 8.360 nan 0.000 0.452 106 D N 0.729 121.130 120.400 0.002 0.000 2.264 106 D HA 0.316 4.956 4.640 0.000 0.000 0.249 106 D C -0.462 175.771 176.300 -0.112 0.000 1.070 106 D CA -0.357 53.563 54.000 -0.134 0.000 0.912 106 D CB 1.268 41.759 40.800 -0.515 0.000 1.193 106 D HN 0.443 nan 8.370 nan 0.000 0.427 107 I N 1.545 122.044 120.570 -0.119 0.000 2.529 107 I HA 0.025 4.196 4.170 0.000 0.000 0.284 107 I C 0.344 176.385 176.117 -0.126 0.000 1.082 107 I CA -0.174 60.850 61.300 -0.460 0.000 1.406 107 I CB 0.219 38.026 38.000 -0.321 0.000 1.405 107 I HN 0.194 nan 8.210 nan 0.000 0.548 108 N N 4.448 123.016 118.700 -0.221 0.000 2.492 108 N HA 0.020 4.760 4.740 0.000 0.000 0.260 108 N C 1.103 176.563 175.510 -0.083 0.000 1.215 108 N CA -0.425 52.568 53.050 -0.096 0.000 0.923 108 N CB 1.240 39.664 38.487 -0.105 0.000 1.092 108 N HN 0.522 nan 8.380 nan 0.000 0.448 109 V N 1.725 121.631 119.914 -0.012 0.000 2.392 109 V HA -0.241 3.879 4.120 0.000 0.000 0.249 109 V C 2.242 178.219 176.094 -0.194 0.000 1.059 109 V CA 1.641 63.929 62.300 -0.019 0.000 1.051 109 V CB -0.552 31.380 31.823 0.181 0.000 0.658 109 V HN 0.774 nan 8.190 nan 0.000 0.455 110 E N 0.216 120.307 120.200 -0.181 0.000 2.047 110 E HA -0.182 4.168 4.350 0.000 0.000 0.191 110 E C 2.420 178.753 176.600 -0.445 0.000 0.987 110 E CA 1.592 57.712 56.400 -0.465 0.000 0.799 110 E CB -0.059 29.597 29.700 -0.074 0.000 0.752 110 E HN 0.605 nan 8.360 nan 0.000 0.449 111 S N 1.621 117.166 115.700 -0.257 0.000 2.359 111 S HA -0.157 4.313 4.470 0.000 0.000 0.224 111 S C 1.868 176.312 174.600 -0.260 0.000 1.035 111 S CA 0.930 58.997 58.200 -0.222 0.000 1.018 111 S CB -0.374 62.723 63.200 -0.172 0.000 0.876 111 S HN 0.331 nan 8.310 nan 0.000 0.448 112 L N 1.891 122.957 121.223 -0.262 0.000 2.012 112 L HA -0.133 4.207 4.340 0.000 0.000 0.210 112 L C 2.072 178.758 176.870 -0.306 0.000 1.073 112 L CA 2.060 56.761 54.840 -0.232 0.000 0.748 112 L CB -1.958 39.975 42.059 -0.210 0.000 0.891 112 L HN 0.295 nan 8.230 nan 0.000 0.431 113 T N -0.075 114.188 114.554 -0.484 0.000 2.708 113 T HA -0.247 4.103 4.350 0.000 0.000 0.266 113 T C 1.733 175.956 174.700 -0.795 0.000 1.037 113 T CA 1.785 63.488 62.100 -0.661 0.000 1.146 113 T CB -0.191 68.055 68.868 -1.036 0.000 0.865 113 T HN 0.324 nan 8.240 nan 0.000 0.435 114 Q N 1.298 120.544 119.800 -0.924 0.000 2.152 114 Q HA -0.105 4.235 4.340 0.000 0.000 0.206 114 Q C 2.414 178.230 176.000 -0.307 0.000 0.985 114 Q CA 2.106 57.490 55.803 -0.697 0.000 0.863 114 Q CB -0.856 27.647 28.738 -0.392 0.000 0.904 114 Q HN 0.456 nan 8.270 nan 0.000 0.422 115 S N -1.475 114.103 115.700 -0.204 0.000 2.356 115 S HA -0.107 4.363 4.470 0.000 0.000 0.223 115 S C 1.863 176.454 174.600 -0.015 0.000 1.032 115 S CA 1.335 59.525 58.200 -0.016 0.000 1.005 115 S CB -0.431 62.808 63.200 0.066 0.000 0.867 115 S HN 0.307 nan 8.310 nan 0.000 0.449 116 V N 1.093 120.957 119.914 -0.082 0.000 2.332 116 V HA -0.209 3.911 4.120 0.000 0.000 0.248 116 V C 2.614 178.616 176.094 -0.153 0.000 1.055 116 V CA 1.881 64.106 62.300 -0.126 0.000 1.038 116 V CB -1.028 30.711 31.823 -0.140 0.000 0.651 116 V HN 0.674 nan 8.190 nan 0.000 0.450 117 C N -0.052 119.154 119.300 -0.156 0.000 2.432 117 C HA -0.085 4.375 4.460 0.000 0.000 0.282 117 C C 2.329 177.314 174.990 -0.009 0.000 1.388 117 C CA 0.422 59.405 59.018 -0.059 0.000 1.777 117 C CB -1.147 26.571 27.740 -0.036 0.000 1.882 117 C HN 0.580 nan 8.230 nan 0.000 0.520 118 D N 0.885 121.258 120.400 -0.045 0.000 2.264 118 D HA -0.039 4.601 4.640 0.000 0.000 0.208 118 D C 2.003 178.295 176.300 -0.013 0.000 0.966 118 D CA 0.861 54.852 54.000 -0.015 0.000 0.864 118 D CB -0.191 40.601 40.800 -0.012 0.000 0.933 118 D HN 0.479 nan 8.370 nan 0.000 0.499 119 L N 0.313 121.513 121.223 -0.038 0.000 2.131 119 L HA -0.030 4.310 4.340 0.000 0.000 0.206 119 L C 2.525 179.494 176.870 0.165 0.000 1.087 119 L CA 0.640 55.499 54.840 0.033 0.000 0.767 119 L CB -0.552 41.531 42.059 0.040 0.000 0.917 119 L HN -0.052 nan 8.230 nan 0.000 0.441 120 A N 1.126 124.080 122.820 0.224 0.000 1.883 120 A HA -0.289 4.031 4.320 0.000 0.000 0.222 120 A C 2.057 179.777 177.584 0.226 0.000 1.339 120 A CA 2.200 54.392 52.037 0.257 0.000 0.692 120 A CB -1.178 17.936 19.000 0.191 0.000 0.845 120 A HN 0.416 nan 8.150 nan 0.000 0.467 121 L N -0.715 120.616 121.223 0.181 0.000 2.650 121 L HA 0.016 4.356 4.340 0.000 0.000 0.235 121 L C 1.063 177.909 176.870 -0.041 0.000 1.149 121 L CA -0.033 54.904 54.840 0.161 0.000 0.887 121 L CB -0.285 41.788 42.059 0.023 0.000 1.021 121 L HN 0.301 nan 8.230 nan 0.000 0.441 122 R N 1.187 121.706 120.500 0.032 0.000 4.860 122 R HA 0.123 4.463 4.340 0.000 0.000 0.191 122 R C -0.512 175.782 176.300 -0.010 0.000 1.936 122 R CA -0.012 56.062 56.100 -0.043 0.000 1.609 122 R CB -0.563 29.727 30.300 -0.017 0.000 1.392 122 R HN 0.153 nan 8.270 nan 0.000 0.844 126 R N 2.225 122.697 120.500 -0.047 0.000 2.853 126 R HA 0.139 4.479 4.340 0.000 0.000 0.238 126 R C -0.249 176.027 176.300 -0.040 0.000 1.538 126 R CA -0.420 55.646 56.100 -0.057 0.000 1.166 126 R CB -0.241 29.991 30.300 -0.112 0.000 1.201 126 R HN 0.109 nan 8.270 nan 0.000 0.606 127 L N 4.324 125.534 121.223 -0.021 0.000 2.288 127 L HA 0.416 4.756 4.340 0.000 0.000 0.283 127 L C -0.742 176.122 176.870 -0.011 0.000 1.072 127 L CA -0.171 54.661 54.840 -0.012 0.000 0.862 127 L CB 0.418 42.474 42.059 -0.006 0.000 1.245 127 L HN 0.734 nan 8.230 nan 0.000 0.432 128 M N 2.554 122.150 119.600 -0.006 0.000 2.362 128 M HA 0.111 4.591 4.480 0.000 0.000 0.242 128 M C 0.505 176.815 176.300 0.016 0.000 0.995 128 M CA -0.017 55.269 55.300 -0.023 0.000 0.904 128 M CB 1.832 34.390 32.600 -0.070 0.000 2.202 128 M HN 0.523 nan 8.290 nan 0.000 0.464 129 S N 3.914 119.612 115.700 -0.005 0.000 2.423 129 S HA 0.022 4.492 4.470 0.000 0.000 0.231 129 S C 0.541 175.150 174.600 0.014 0.000 1.014 129 S CA 0.829 59.038 58.200 0.016 0.000 0.965 129 S CB -0.144 63.053 63.200 -0.004 0.000 0.785 129 S HN 0.806 nan 8.310 nan 0.000 0.495 130 R N -0.662 119.786 120.500 -0.085 0.000 2.781 130 R HA 0.687 5.027 4.340 0.000 0.000 0.269 130 R C -3.685 172.303 176.300 -0.521 0.000 1.025 130 R CA -2.249 53.694 56.100 -0.262 0.000 0.914 130 R CB 0.067 30.253 30.300 -0.190 0.000 1.236 130 R HN -0.036 nan 8.270 nan 0.000 0.465 131 P HA 0.168 nan 4.420 nan 0.000 0.274 131 P C -0.885 176.154 177.300 -0.435 0.000 1.256 131 P CA -0.357 62.263 63.100 -0.801 0.000 0.795 131 P CB 0.300 31.503 31.700 -0.828 0.000 1.038 132 F N -0.507 119.353 119.950 -0.149 0.000 2.450 132 F HA 0.355 4.882 4.527 -0.000 0.000 0.339 132 F C 1.823 177.579 175.800 -0.074 0.000 1.146 132 F CA 0.274 58.224 58.000 -0.084 0.000 1.267 132 F CB 0.219 39.188 39.000 -0.052 0.000 1.178 132 F HN 0.284 nan 8.300 nan 0.000 0.585 133 G N 1.633 110.530 108.800 0.162 0.000 4.125 133 G HA2 0.423 4.383 3.960 0.000 0.000 0.301 133 G HA3 0.423 4.383 3.960 0.000 0.000 0.301 133 G C -1.233 173.714 174.900 0.079 0.000 1.273 133 G CA -0.102 45.048 45.100 0.083 0.000 1.095 133 G HN 0.498 nan 8.290 nan 0.000 0.582 134 V N -0.400 119.567 119.914 0.089 0.000 2.932 134 V HA 0.835 4.955 4.120 0.000 0.000 0.307 134 V C -1.060 175.057 176.094 0.037 0.000 1.147 134 V CA -0.528 61.799 62.300 0.045 0.000 0.951 134 V CB 2.024 33.852 31.823 0.008 0.000 1.031 134 V HN 0.535 nan 8.190 nan 0.000 0.426 135 A N 6.143 128.995 122.820 0.053 0.000 2.320 135 A HA 0.975 5.295 4.320 0.000 0.000 0.334 135 A C -1.241 176.387 177.584 0.073 0.000 1.147 135 A CA -0.703 51.384 52.037 0.083 0.000 0.820 135 A CB 1.347 20.470 19.000 0.204 0.000 1.218 135 A HN 0.916 nan 8.150 nan 0.000 0.482 136 L N 0.995 122.272 121.223 0.089 0.000 2.370 136 L HA 0.524 4.864 4.340 0.000 0.000 0.266 136 L C -1.034 175.930 176.870 0.157 0.000 1.002 136 L CA -0.484 54.399 54.840 0.072 0.000 0.818 136 L CB 1.976 44.031 42.059 -0.007 0.000 1.325 136 L HN 0.556 nan 8.230 nan 0.000 0.418 137 L N 3.888 125.175 121.223 0.107 0.000 2.298 137 L HA 0.538 4.878 4.340 0.000 0.000 0.284 137 L C -0.678 176.255 176.870 0.104 0.000 1.013 137 L CA -0.321 54.593 54.840 0.122 0.000 0.824 137 L CB 1.687 43.778 42.059 0.053 0.000 1.221 137 L HN 0.457 nan 8.230 nan 0.000 0.418 138 I N 3.411 124.078 120.570 0.161 0.000 2.355 138 I HA 0.553 4.723 4.170 0.000 0.000 0.288 138 I C 0.098 176.335 176.117 0.199 0.000 0.999 138 I CA -0.289 61.090 61.300 0.132 0.000 1.163 138 I CB 1.779 39.840 38.000 0.102 0.000 1.316 138 I HN 0.593 nan 8.210 nan 0.000 0.454 139 A N 4.732 127.637 122.820 0.142 0.000 2.365 139 A HA 0.998 5.318 4.320 0.000 0.000 0.318 139 A C -0.144 177.545 177.584 0.175 0.000 1.091 139 A CA -0.408 51.735 52.037 0.176 0.000 0.763 139 A CB 1.758 20.856 19.000 0.164 0.000 1.248 139 A HN 0.857 nan 8.150 nan 0.000 0.442 140 G N 0.145 109.081 108.800 0.226 0.000 2.489 140 G HA2 0.530 4.490 3.960 0.000 0.000 0.305 140 G HA3 0.530 4.490 3.960 0.000 0.000 0.305 140 G C -1.782 173.307 174.900 0.314 0.000 1.311 140 G CA -0.432 44.803 45.100 0.226 0.000 0.813 140 G HN 1.128 nan 8.290 nan 0.000 0.480 141 H N 0.254 119.423 119.070 0.165 0.000 2.894 141 H HA 0.628 5.184 4.556 -0.000 0.000 0.367 141 H C -1.741 173.636 175.328 0.081 0.000 1.144 141 H CA -0.179 55.885 56.048 0.026 0.000 1.180 141 H CB 2.678 32.336 29.762 -0.174 0.000 1.758 141 H HN 0.784 nan 8.280 nan 0.000 0.541 142 D N 2.067 122.019 120.400 -0.746 0.000 2.602 142 D HA 0.347 4.987 4.640 0.000 0.000 0.236 142 D C 0.493 176.436 176.300 -0.596 0.000 1.209 142 D CA -0.168 53.565 54.000 -0.445 0.000 0.831 142 D CB 1.047 41.766 40.800 -0.134 0.000 1.478 142 D HN 0.487 nan 8.370 nan 0.000 0.438 143 A N 1.012 123.660 122.820 -0.287 0.000 1.917 143 A HA -0.196 4.124 4.320 0.000 0.000 0.219 143 A C 1.324 178.833 177.584 -0.123 0.000 1.182 143 A CA 1.698 53.640 52.037 -0.158 0.000 0.633 143 A CB -0.787 18.176 19.000 -0.063 0.000 0.819 143 A HN 0.697 nan 8.150 nan 0.000 0.448 144 D N -0.553 119.784 120.400 -0.105 0.000 2.378 144 D HA 0.170 4.810 4.640 0.000 0.000 0.227 144 D C 0.933 177.204 176.300 -0.049 0.000 1.012 144 D CA 0.986 54.950 54.000 -0.059 0.000 0.905 144 D CB 0.126 40.903 40.800 -0.040 0.000 0.895 144 D HN 0.496 nan 8.370 nan 0.000 0.532 145 G N -0.535 108.158 108.800 -0.179 0.000 2.772 145 G HA2 0.292 4.252 3.960 0.000 0.000 0.284 145 G HA3 0.292 4.252 3.960 0.000 0.000 0.284 145 G C -1.445 173.389 174.900 -0.110 0.000 1.217 145 G CA -0.821 44.160 45.100 -0.199 0.000 0.831 145 G HN -0.054 nan 8.290 nan 0.000 0.523 146 Y N 1.277 121.744 120.300 0.279 0.000 2.526 146 Y HA 0.470 5.021 4.550 0.000 0.000 0.330 146 Y C 0.963 176.928 175.900 0.108 0.000 1.156 146 Y CA 0.569 58.804 58.100 0.225 0.000 1.419 146 Y CB 0.670 39.250 38.460 0.201 0.000 1.250 146 Y HN 0.285 nan 8.280 nan 0.000 0.540 147 Q N 2.138 122.084 119.800 0.243 0.000 2.416 147 Q HA 0.661 5.001 4.340 0.000 0.000 0.281 147 Q C -1.942 174.069 176.000 0.018 0.000 1.067 147 Q CA -1.206 54.627 55.803 0.048 0.000 0.809 147 Q CB 3.012 31.773 28.738 0.037 0.000 1.418 147 Q HN 0.541 nan 8.270 nan 0.000 0.411 148 L N 1.436 122.546 121.223 -0.188 0.000 2.409 148 L HA 0.678 5.018 4.340 0.000 0.000 0.272 148 L C -2.042 174.691 176.870 -0.229 0.000 0.980 148 L CA -0.144 54.652 54.840 -0.073 0.000 0.826 148 L CB 1.236 43.285 42.059 -0.016 0.000 1.268 148 L HN 0.557 nan 8.230 nan 0.000 0.407 149 F N 3.027 123.095 119.950 0.198 0.000 2.577 149 F HA 0.466 4.993 4.527 0.000 0.000 0.318 149 F C -0.282 175.710 175.800 0.320 0.000 1.065 149 F CA -0.529 57.644 58.000 0.288 0.000 0.929 149 F CB 1.758 40.909 39.000 0.252 0.000 1.237 149 F HN 0.497 nan 8.300 nan 0.000 0.468 150 H N 1.682 121.052 119.070 0.500 0.000 2.685 150 H HA 0.726 5.282 4.556 0.000 0.000 0.307 150 H C -1.380 174.158 175.328 0.349 0.000 1.017 150 H CA -0.803 55.437 56.048 0.320 0.000 1.237 150 H CB 1.009 30.926 29.762 0.260 0.000 1.409 150 H HN 0.793 nan 8.280 nan 0.000 0.488 151 A N 5.482 128.366 122.820 0.108 0.000 2.260 151 A HA 0.327 4.647 4.320 0.000 0.000 0.308 151 A C -0.301 177.199 177.584 -0.141 0.000 1.254 151 A CA -0.654 51.392 52.037 0.015 0.000 0.874 151 A CB 0.666 19.674 19.000 0.014 0.000 1.153 151 A HN 0.860 nan 8.150 nan 0.000 0.527 152 E N 2.703 122.824 120.200 -0.131 0.000 2.249 152 E HA 0.322 4.672 4.350 0.000 0.000 0.263 152 E C -2.040 174.578 176.600 0.030 0.000 0.950 152 E CA -1.942 54.404 56.400 -0.091 0.000 0.827 152 E CB 1.217 30.853 29.700 -0.106 0.000 1.220 152 E HN 0.332 nan 8.360 nan 0.000 0.411 153 P HA -0.128 nan 4.420 nan 0.000 0.231 153 P C 0.954 178.313 177.300 0.099 0.000 1.158 153 P CA 0.965 64.136 63.100 0.118 0.000 0.763 153 P CB 0.141 31.887 31.700 0.078 0.000 0.805 154 S N -2.192 113.557 115.700 0.081 0.000 2.496 154 S HA 0.187 4.657 4.470 0.000 0.000 0.224 154 S C 1.819 176.484 174.600 0.108 0.000 0.996 154 S CA 0.725 58.980 58.200 0.092 0.000 0.927 154 S CB -1.017 62.229 63.200 0.076 0.000 0.774 154 S HN 0.266 nan 8.310 nan 0.000 0.524 155 G N 1.138 110.005 108.800 0.111 0.000 2.194 155 G HA2 -0.232 3.728 3.960 0.000 0.000 0.236 155 G HA3 -0.232 3.728 3.960 0.000 0.000 0.236 155 G C 0.249 175.239 174.900 0.150 0.000 0.987 155 G CA 0.167 45.340 45.100 0.121 0.000 0.635 155 G HN 1.191 nan 8.290 nan 0.000 0.520 156 T N -0.313 114.312 114.554 0.118 0.000 2.882 156 T HA 0.695 5.045 4.350 0.000 0.000 0.287 156 T C -0.212 174.585 174.700 0.162 0.000 0.992 156 T CA -0.131 62.019 62.100 0.083 0.000 1.076 156 T CB 1.533 70.404 68.868 0.005 0.000 0.961 156 T HN 1.408 nan 8.240 nan 0.000 0.490 157 F N 0.398 120.328 119.950 -0.034 0.000 2.547 157 F HA 0.744 5.271 4.527 0.000 0.000 0.316 157 F C -1.559 174.307 175.800 0.111 0.000 1.121 157 F CA -1.741 56.296 58.000 0.061 0.000 0.911 157 F CB 1.025 40.038 39.000 0.021 0.000 1.179 157 F HN 0.501 nan 8.300 nan 0.000 0.443 158 Y N 2.303 122.750 120.300 0.246 0.000 2.487 158 Y HA 0.567 5.117 4.550 0.000 0.000 0.337 158 Y C -0.002 176.054 175.900 0.259 0.000 1.076 158 Y CA -0.907 57.264 58.100 0.117 0.000 1.115 158 Y CB 1.805 40.319 38.460 0.090 0.000 1.235 158 Y HN 0.734 nan 8.280 nan 0.000 0.468 159 R N 2.387 122.981 120.500 0.157 0.000 2.368 159 R HA 0.456 4.796 4.340 0.000 0.000 0.302 159 R C -1.961 174.198 176.300 -0.235 0.000 1.002 159 R CA -0.337 55.679 56.100 -0.141 0.000 0.929 159 R CB 0.603 30.709 30.300 -0.323 0.000 1.073 159 R HN 0.702 nan 8.270 nan 0.000 0.464 160 Y N 1.472 121.660 120.300 -0.187 0.000 2.545 160 Y HA 0.254 4.804 4.550 0.000 0.000 0.348 160 Y C 0.701 176.408 175.900 -0.321 0.000 1.002 160 Y CA -0.754 57.215 58.100 -0.218 0.000 1.039 160 Y CB 2.375 40.732 38.460 -0.173 0.000 1.271 160 Y HN 0.671 nan 8.280 nan 0.000 0.467 161 N N 0.904 119.397 118.700 -0.345 0.000 2.376 161 N HA 0.292 5.032 4.740 0.000 0.000 0.177 161 N C -0.466 174.699 175.510 -0.576 0.000 1.024 161 N CA 0.725 53.358 53.050 -0.695 0.000 0.893 161 N CB 0.362 37.813 38.487 -1.726 0.000 0.980 161 N HN 0.575 nan 8.380 nan 0.000 0.439 162 A N 0.278 122.871 122.820 -0.379 0.000 2.594 162 A HA 0.685 5.005 4.320 0.000 0.000 0.296 162 A C -1.503 175.971 177.584 -0.183 0.000 1.061 162 A CA -0.561 51.348 52.037 -0.213 0.000 0.689 162 A CB 1.736 20.631 19.000 -0.176 0.000 1.280 162 A HN 0.008 nan 8.150 nan 0.000 0.406 163 K N 0.148 120.404 120.400 -0.239 0.000 2.578 163 K HA 0.787 5.107 4.320 0.000 0.000 0.269 163 K C -1.482 174.920 176.600 -0.330 0.000 0.941 163 K CA 0.485 56.503 56.287 -0.448 0.000 0.847 163 K CB 2.008 34.002 32.500 -0.843 0.000 1.397 163 K HN 1.913 nan 8.250 nan 0.000 0.422 164 A N 3.810 126.424 122.820 -0.344 0.000 2.393 164 A HA 0.842 5.162 4.320 0.000 0.000 0.306 164 A C -0.959 176.463 177.584 -0.271 0.000 1.050 164 A CA -0.768 51.127 52.037 -0.237 0.000 0.724 164 A CB 0.342 19.250 19.000 -0.152 0.000 1.248 164 A HN 0.762 nan 8.150 nan 0.000 0.424 165 I N -0.739 119.710 120.570 -0.203 0.000 2.828 165 I HA 0.976 5.146 4.170 0.000 0.000 0.302 165 I C 0.245 176.316 176.117 -0.077 0.000 1.101 165 I CA -0.427 60.776 61.300 -0.161 0.000 1.031 165 I CB 2.244 40.152 38.000 -0.153 0.000 1.231 165 I HN 1.673 nan 8.210 nan 0.000 0.427 166 G N 2.881 111.655 108.800 -0.043 0.000 2.434 166 G HA2 -0.096 3.864 3.960 0.000 0.000 0.671 166 G HA3 -0.096 3.864 3.960 0.000 0.000 0.671 166 G C 0.308 175.196 174.900 -0.020 0.000 1.280 166 G CA -0.071 45.016 45.100 -0.022 0.000 0.975 166 G HN 1.388 nan 8.290 nan 0.000 0.510 167 S N -1.153 114.539 115.700 -0.012 0.000 2.380 167 S HA 0.007 4.477 4.470 0.000 0.000 0.229 167 S C 2.167 176.758 174.600 -0.016 0.000 1.043 167 S CA 2.377 60.571 58.200 -0.010 0.000 1.038 167 S CB -0.436 62.760 63.200 -0.007 0.000 0.872 167 S HN 2.264 nan 8.310 nan 0.000 0.456 168 G N 0.868 109.655 108.800 -0.022 0.000 3.518 168 G HA2 0.351 4.311 3.960 0.000 0.000 0.273 168 G HA3 0.351 4.311 3.960 0.000 0.000 0.273 168 G C 1.154 176.032 174.900 -0.036 0.000 1.199 168 G CA 0.321 45.407 45.100 -0.024 0.000 0.899 168 G HN 0.658 nan 8.290 nan 0.000 0.533 169 S N 1.382 117.054 115.700 -0.046 0.000 2.355 169 S HA -0.172 4.298 4.470 0.000 0.000 0.222 169 S C 2.120 176.683 174.600 -0.060 0.000 1.031 169 S CA 1.459 59.617 58.200 -0.069 0.000 0.993 169 S CB -0.248 62.898 63.200 -0.091 0.000 0.859 169 S HN 0.479 nan 8.310 nan 0.000 0.453 170 E N 2.516 122.692 120.200 -0.041 0.000 2.085 170 E HA -0.115 4.235 4.350 0.000 0.000 0.194 170 E C 2.174 178.758 176.600 -0.026 0.000 0.994 170 E CA 1.667 58.049 56.400 -0.031 0.000 0.801 170 E CB -1.518 28.172 29.700 -0.017 0.000 0.743 170 E HN 0.578 nan 8.360 nan 0.000 0.453 171 G N 1.472 110.258 108.800 -0.023 0.000 2.414 171 G HA2 -0.132 3.828 3.960 0.000 0.000 0.215 171 G HA3 -0.132 3.828 3.960 0.000 0.000 0.215 171 G C 1.884 176.772 174.900 -0.021 0.000 1.188 171 G CA 1.767 46.857 45.100 -0.018 0.000 0.783 171 G HN 0.514 nan 8.290 nan 0.000 0.537 172 A N -0.015 122.787 122.820 -0.030 0.000 1.972 172 A HA -0.091 4.229 4.320 0.000 0.000 0.219 172 A C 2.306 179.867 177.584 -0.039 0.000 1.169 172 A CA 2.290 54.307 52.037 -0.033 0.000 0.635 172 A CB -0.396 18.577 19.000 -0.045 0.000 0.810 172 A HN 0.412 nan 8.150 nan 0.000 0.446 173 Q N -0.162 119.606 119.800 -0.053 0.000 2.119 173 Q HA 0.008 4.348 4.340 0.000 0.000 0.201 173 Q C 2.061 178.047 176.000 -0.023 0.000 0.972 173 Q CA 1.897 57.665 55.803 -0.058 0.000 0.847 173 Q CB -0.613 28.079 28.738 -0.076 0.000 0.903 173 Q HN 0.564 nan 8.270 nan 0.000 0.433 174 A N 0.029 122.840 122.820 -0.015 0.000 1.877 174 A HA -0.217 4.103 4.320 0.000 0.000 0.216 174 A C 2.044 179.634 177.584 0.011 0.000 1.186 174 A CA 1.784 53.821 52.037 -0.000 0.000 0.620 174 A CB -0.741 18.259 19.000 -0.001 0.000 0.822 174 A HN 0.416 nan 8.150 nan 0.000 0.443 175 E N 0.119 120.324 120.200 0.007 0.000 2.023 175 E HA -0.162 4.188 4.350 0.000 0.000 0.196 175 E C 1.896 178.518 176.600 0.036 0.000 1.003 175 E CA 1.404 57.814 56.400 0.017 0.000 0.809 175 E CB -0.460 29.245 29.700 0.009 0.000 0.755 175 E HN 0.583 nan 8.360 nan 0.000 0.449 176 L N 0.105 121.348 121.223 0.033 0.000 2.129 176 L HA -0.211 4.129 4.340 0.000 0.000 0.212 176 L C 2.379 179.315 176.870 0.109 0.000 1.087 176 L CA 0.460 55.341 54.840 0.067 0.000 0.757 176 L CB -0.475 41.596 42.059 0.020 0.000 0.896 176 L HN 0.270 nan 8.230 nan 0.000 0.434 177 L N 0.223 121.489 121.223 0.071 0.000 2.017 177 L HA -0.214 4.126 4.340 0.000 0.000 0.208 177 L C 2.325 179.262 176.870 0.113 0.000 1.073 177 L CA 1.939 56.831 54.840 0.086 0.000 0.745 177 L CB -1.103 40.985 42.059 0.049 0.000 0.894 177 L HN 0.438 nan 8.230 nan 0.000 0.432 178 N N -0.495 118.253 118.700 0.080 0.000 2.250 178 N HA -0.120 4.620 4.740 0.000 0.000 0.181 178 N C 1.573 177.124 175.510 0.068 0.000 1.017 178 N CA 0.761 53.850 53.050 0.065 0.000 0.866 178 N CB 0.010 38.520 38.487 0.038 0.000 0.985 178 N HN 0.359 nan 8.380 nan 0.000 0.429 179 E N 0.004 120.252 120.200 0.080 0.000 2.152 179 E HA -0.086 4.264 4.350 0.000 0.000 0.192 179 E C 0.775 177.421 176.600 0.076 0.000 0.983 179 E CA 0.150 56.589 56.400 0.064 0.000 0.818 179 E CB -0.110 29.627 29.700 0.063 0.000 0.758 179 E HN 0.354 nan 8.360 nan 0.000 0.467 185 T N -1.411 113.104 114.554 -0.065 0.000 2.927 185 T HA 0.392 4.742 4.350 0.000 0.000 0.281 185 T C 0.732 175.411 174.700 -0.036 0.000 0.998 185 T CA -0.650 61.422 62.100 -0.045 0.000 1.019 185 T CB 1.564 70.409 68.868 -0.038 0.000 1.061 185 T HN 0.487 nan 8.240 nan 0.000 0.518 186 L N 0.806 122.006 121.223 -0.038 0.000 2.042 186 L HA 0.012 4.352 4.340 0.000 0.000 0.210 186 L C 2.553 179.422 176.870 -0.001 0.000 1.076 186 L CA 1.803 56.625 54.840 -0.030 0.000 0.749 186 L CB -0.789 41.246 42.059 -0.040 0.000 0.893 186 L HN 0.674 nan 8.230 nan 0.000 0.432 187 K N -0.272 120.125 120.400 -0.006 0.000 2.057 187 K HA -0.184 4.136 4.320 0.000 0.000 0.207 187 K C 1.991 178.593 176.600 0.003 0.000 1.049 187 K CA 1.837 58.125 56.287 0.002 0.000 0.931 187 K CB -0.157 32.337 32.500 -0.011 0.000 0.714 187 K HN 0.541 nan 8.250 nan 0.000 0.440 188 E N 0.398 120.593 120.200 -0.010 0.000 2.051 188 E HA -0.170 4.180 4.350 0.000 0.000 0.192 188 E C 2.040 178.641 176.600 0.002 0.000 0.991 188 E CA 1.077 57.470 56.400 -0.012 0.000 0.799 188 E CB -0.125 29.555 29.700 -0.033 0.000 0.748 188 E HN 0.285 nan 8.360 nan 0.000 0.449 189 A N 1.611 124.436 122.820 0.008 0.000 1.908 189 A HA -0.272 4.048 4.320 0.000 0.000 0.218 189 A C 1.944 179.544 177.584 0.026 0.000 1.181 189 A CA 1.665 53.720 52.037 0.029 0.000 0.627 189 A CB -0.477 18.543 19.000 0.034 0.000 0.818 189 A HN 0.200 nan 8.150 nan 0.000 0.445 190 E N -0.424 119.794 120.200 0.031 0.000 2.023 190 E HA -0.195 4.155 4.350 0.000 0.000 0.196 190 E C 1.867 178.486 176.600 0.033 0.000 1.003 190 E CA 1.247 57.674 56.400 0.045 0.000 0.809 190 E CB -0.333 29.427 29.700 0.100 0.000 0.755 190 E HN 0.390 nan 8.360 nan 0.000 0.449 191 L N 0.647 121.887 121.223 0.028 0.000 2.079 191 L HA -0.172 4.168 4.340 0.000 0.000 0.210 191 L C 2.401 179.280 176.870 0.014 0.000 1.081 191 L CA 1.227 56.078 54.840 0.018 0.000 0.752 191 L CB -1.077 40.988 42.059 0.010 0.000 0.896 191 L HN 0.195 nan 8.230 nan 0.000 0.433 192 L N -1.116 120.117 121.223 0.016 0.000 2.083 192 L HA -0.144 4.196 4.340 0.000 0.000 0.209 192 L C 2.449 179.329 176.870 0.016 0.000 1.083 192 L CA 1.354 56.206 54.840 0.019 0.000 0.752 192 L CB -0.462 41.616 42.059 0.031 0.000 0.899 192 L HN 0.004 nan 8.230 nan 0.000 0.433 193 V N -1.217 118.704 119.914 0.011 0.000 2.323 193 V HA -0.234 3.886 4.120 0.000 0.000 0.244 193 V C 2.422 178.513 176.094 -0.005 0.000 1.041 193 V CA 1.168 63.466 62.300 -0.002 0.000 1.025 193 V CB -0.469 31.344 31.823 -0.017 0.000 0.656 193 V HN 0.305 nan 8.190 nan 0.000 0.451 194 L N 0.308 121.531 121.223 0.001 0.000 2.042 194 L HA -0.187 4.153 4.340 0.000 0.000 0.210 194 L C 2.413 179.284 176.870 0.002 0.000 1.076 194 L CA 2.010 56.852 54.840 0.003 0.000 0.749 194 L CB -1.041 41.026 42.059 0.013 0.000 0.893 194 L HN 0.344 nan 8.230 nan 0.000 0.432 195 K N -0.186 120.216 120.400 0.004 0.000 1.991 195 K HA -0.190 4.130 4.320 0.000 0.000 0.212 195 K C 2.123 178.723 176.600 0.000 0.000 1.049 195 K CA 1.924 58.213 56.287 0.003 0.000 0.932 195 K CB -0.279 32.224 32.500 0.005 0.000 0.717 195 K HN 0.284 nan 8.250 nan 0.000 0.441 196 I N 1.414 121.983 120.570 -0.000 0.000 2.335 196 I HA -0.290 3.880 4.170 0.000 0.000 0.251 196 I C 2.359 178.470 176.117 -0.010 0.000 1.129 196 I CA 0.960 62.257 61.300 -0.004 0.000 1.402 196 I CB -0.245 37.752 38.000 -0.005 0.000 1.069 196 I HN 0.251 nan 8.210 nan 0.000 0.424 197 L N 0.717 121.933 121.223 -0.011 0.000 2.046 197 L HA -0.230 4.110 4.340 0.000 0.000 0.208 197 L C 2.683 179.548 176.870 -0.009 0.000 1.077 197 L CA 1.442 56.274 54.840 -0.013 0.000 0.747 197 L CB -0.487 41.564 42.059 -0.014 0.000 0.896 197 L HN 0.228 nan 8.230 nan 0.000 0.432 198 K N -0.118 120.279 120.400 -0.005 0.000 2.103 198 K HA -0.232 4.088 4.320 0.000 0.000 0.207 198 K C 2.070 178.668 176.600 -0.004 0.000 1.048 198 K CA 1.455 57.740 56.287 -0.003 0.000 0.930 198 K CB 0.050 32.549 32.500 -0.001 0.000 0.716 198 K HN 0.405 nan 8.250 nan 0.000 0.444 199 Q N -0.038 119.759 119.800 -0.005 0.000 2.079 199 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 199 Q C 2.155 178.151 176.000 -0.006 0.000 0.974 199 Q CA 1.736 57.536 55.803 -0.005 0.000 0.840 199 Q CB 0.061 28.796 28.738 -0.004 0.000 0.898 199 Q HN 0.366 nan 8.270 nan 0.000 0.430 200 V N -2.557 117.352 119.914 -0.009 0.000 2.878 200 V HA 0.071 4.191 4.120 0.000 0.000 0.250 200 V C 1.146 177.235 176.094 -0.009 0.000 1.075 200 V CA 0.315 62.608 62.300 -0.010 0.000 1.096 200 V CB -0.371 31.443 31.823 -0.016 0.000 0.724 200 V HN 0.143 nan 8.190 nan 0.000 0.467 201 M N 1.777 121.372 119.600 -0.008 0.000 2.239 201 M HA 0.209 4.689 4.480 0.000 0.000 0.348 201 M C 0.614 176.911 176.300 -0.005 0.000 1.239 201 M CA 0.337 55.633 55.300 -0.007 0.000 1.114 201 M CB 0.392 32.989 32.600 -0.006 0.000 1.641 201 M HN 0.324 nan 8.290 nan 0.000 0.453 206 K N 2.065 122.464 120.400 -0.000 0.000 2.349 206 K HA 0.229 4.549 4.320 0.000 0.000 0.289 206 K C 0.177 176.777 176.600 0.001 0.000 1.064 206 K CA -0.288 55.999 56.287 -0.000 0.000 0.947 206 K CB 0.293 32.793 32.500 0.000 0.000 1.007 206 K HN 0.571 nan 8.250 nan 0.000 0.478 207 L N 5.444 126.667 121.223 0.000 0.000 2.559 207 L HA -0.043 4.297 4.340 0.000 0.000 0.274 207 L C -0.440 176.431 176.870 0.003 0.000 1.205 207 L CA 0.602 55.442 54.840 0.001 0.000 0.907 207 L CB 0.196 42.256 42.059 0.001 0.000 1.153 207 L HN 0.860 nan 8.230 nan 0.000 0.490 208 D N 3.342 123.745 120.400 0.005 0.000 2.664 208 D HA 0.120 4.760 4.640 0.000 0.000 0.292 208 D C -0.992 175.314 176.300 0.009 0.000 1.214 208 D CA -0.732 53.272 54.000 0.006 0.000 0.932 208 D CB 0.605 41.409 40.800 0.005 0.000 1.420 208 D HN 0.493 nan 8.370 nan 0.000 0.471 209 E N 0.901 121.108 120.200 0.012 0.000 1.858 209 E HA 0.369 4.719 4.350 0.000 0.000 0.278 209 E C 0.189 176.798 176.600 0.015 0.000 1.172 209 E CA 0.003 56.413 56.400 0.016 0.000 1.127 209 E CB -1.232 28.479 29.700 0.019 0.000 1.084 209 E HN 0.834 nan 8.360 nan 0.000 0.455 210 A N 2.425 125.247 122.820 0.003 0.000 2.864 210 A HA -0.252 4.068 4.320 0.000 0.000 0.544 210 A C -0.093 177.491 177.584 -0.001 0.000 2.022 210 A CA 1.324 53.361 52.037 -0.001 0.000 2.336 210 A CB -0.486 18.512 19.000 -0.002 0.000 1.428 210 A HN 0.855 nan 8.150 nan 0.000 0.609 211 Q N 0.169 119.961 119.800 -0.012 0.000 2.309 211 Q HA 0.743 5.083 4.340 0.000 0.000 0.273 211 Q C -1.430 174.528 176.000 -0.070 0.000 1.040 211 Q CA -0.808 54.982 55.803 -0.021 0.000 0.834 211 Q CB 1.355 30.087 28.738 -0.010 0.000 1.345 211 Q HN 0.870 nan 8.270 nan 0.000 0.414 212 L N 1.688 122.837 121.223 -0.123 0.000 2.313 212 L HA 0.801 5.141 4.340 0.000 0.000 0.268 212 L C -0.457 176.043 176.870 -0.617 0.000 1.010 212 L CA -0.648 53.995 54.840 -0.328 0.000 0.814 212 L CB 2.139 44.001 42.059 -0.329 0.000 1.304 212 L HN 0.934 nan 8.230 nan 0.000 0.441 213 S N -0.246 114.941 115.700 -0.855 0.000 2.611 213 S HA 0.675 5.145 4.470 0.000 0.000 0.270 213 S C -1.035 173.162 174.600 -0.671 0.000 1.131 213 S CA -0.865 56.811 58.200 -0.872 0.000 0.826 213 S CB 1.329 64.228 63.200 -0.502 0.000 1.095 213 S HN 1.023 nan 8.310 nan 0.000 0.461 214 C N 1.135 120.145 119.300 -0.483 0.000 3.318 214 C HA 0.894 5.354 4.460 0.000 0.000 0.322 214 C C -1.438 173.498 174.990 -0.090 0.000 1.398 214 C CA -0.745 58.165 59.018 -0.181 0.000 1.339 214 C CB 0.931 28.655 27.740 -0.028 0.000 1.668 214 C HN 1.228 nan 8.230 nan 0.000 0.462 215 I N 3.162 123.771 120.570 0.066 0.000 2.478 215 I HA 0.655 4.825 4.170 0.000 0.000 0.287 215 I C -0.364 175.881 176.117 0.214 0.000 1.042 215 I CA 0.307 61.724 61.300 0.196 0.000 1.067 215 I CB 1.862 40.065 38.000 0.338 0.000 1.233 215 I HN 1.184 nan 8.210 nan 0.000 0.431 216 T N 3.231 117.912 114.554 0.211 0.000 2.887 216 T HA 0.370 4.720 4.350 0.000 0.000 0.288 216 T C 0.857 175.687 174.700 0.216 0.000 1.021 216 T CA -0.786 61.457 62.100 0.239 0.000 1.000 216 T CB 2.459 71.385 68.868 0.097 0.000 1.034 216 T HN 0.734 nan 8.240 nan 0.000 0.467 217 K N 0.883 121.351 120.400 0.114 0.000 2.103 217 K HA -0.232 4.088 4.320 0.000 0.000 0.207 217 K C 2.057 178.649 176.600 -0.013 0.000 1.048 217 K CA 1.625 57.794 56.287 -0.197 0.000 0.930 217 K CB -0.088 32.044 32.500 -0.613 0.000 0.716 217 K HN 0.786 nan 8.250 nan 0.000 0.444 218 Q N 0.258 120.074 119.800 0.026 0.000 2.016 218 Q HA -0.155 4.185 4.340 0.000 0.000 0.200 218 Q C 0.335 176.364 176.000 0.048 0.000 0.978 218 Q CA 2.252 58.075 55.803 0.033 0.000 0.833 218 Q CB 0.211 28.966 28.738 0.030 0.000 0.895 218 Q HN 0.420 nan 8.270 nan 0.000 0.427 219 D N -1.026 119.411 120.400 0.062 0.000 2.433 219 D HA 0.272 4.912 4.640 0.000 0.000 0.211 219 D C 0.260 176.619 176.300 0.098 0.000 1.114 219 D CA 0.534 54.574 54.000 0.065 0.000 0.837 219 D CB 1.063 41.889 40.800 0.043 0.000 0.984 219 D HN 0.487 nan 8.370 nan 0.000 0.505 220 G N 1.391 110.271 108.800 0.135 0.000 2.645 220 G HA2 -0.299 3.661 3.960 0.000 0.000 0.239 220 G HA3 -0.299 3.661 3.960 0.000 0.000 0.239 220 G C -0.397 174.629 174.900 0.211 0.000 1.331 220 G CA -0.643 44.576 45.100 0.198 0.000 0.890 220 G HN 0.265 nan 8.290 nan 0.000 0.572 221 F N 2.037 122.051 119.950 0.108 0.000 2.504 221 F HA 0.619 5.146 4.527 -0.000 0.000 0.369 221 F C 0.442 176.291 175.800 0.082 0.000 1.082 221 F CA -0.033 58.018 58.000 0.085 0.000 1.216 221 F CB 0.608 39.643 39.000 0.059 0.000 1.108 221 F HN 0.366 nan 8.300 nan 0.000 0.554 222 K N 7.966 127.981 120.400 -0.641 0.000 2.468 222 K HA 0.432 4.752 4.320 0.000 0.000 0.252 222 K C -1.069 175.195 176.600 -0.560 0.000 0.932 222 K CA -0.557 55.494 56.287 -0.393 0.000 0.794 222 K CB 2.479 34.937 32.500 -0.071 0.000 1.241 222 K HN 0.640 nan 8.250 nan 0.000 0.428 223 I N 3.489 123.882 120.570 -0.296 0.000 2.312 223 I HA 0.238 4.408 4.170 0.000 0.000 0.290 223 I C 0.101 176.265 176.117 0.078 0.000 1.008 223 I CA -0.823 60.372 61.300 -0.175 0.000 1.226 223 I CB 0.481 38.459 38.000 -0.038 0.000 1.371 223 I HN 0.388 nan 8.210 nan 0.000 0.468 224 Y N 5.346 125.572 120.300 -0.124 0.000 2.721 224 Y HA -0.058 4.492 4.550 -0.000 0.000 0.329 224 Y C 1.066 176.937 175.900 -0.048 0.000 1.211 224 Y CA -1.082 56.971 58.100 -0.078 0.000 1.512 224 Y CB 0.364 38.784 38.460 -0.068 0.000 1.249 224 Y HN 0.577 nan 8.280 nan 0.000 0.549 225 D N 2.407 122.870 120.400 0.104 0.000 2.344 225 D HA -0.039 4.601 4.640 0.000 0.000 0.244 225 D C 0.153 176.485 176.300 0.054 0.000 1.134 225 D CA -0.317 53.717 54.000 0.056 0.000 0.930 225 D CB 0.696 41.510 40.800 0.023 0.000 1.175 225 D HN 0.636 nan 8.370 nan 0.000 0.437 226 N N 0.370 119.093 118.700 0.038 0.000 2.060 226 N HA -0.242 4.498 4.740 0.000 0.000 0.195 226 N C 1.199 176.722 175.510 0.022 0.000 1.028 226 N CA 1.547 54.616 53.050 0.032 0.000 0.861 226 N CB -0.054 38.446 38.487 0.022 0.000 1.029 226 N HN 0.492 nan 8.380 nan 0.000 0.428 227 E N 1.027 121.233 120.200 0.010 0.000 2.085 227 E HA -0.193 4.157 4.350 0.000 0.000 0.194 227 E C 1.803 178.396 176.600 -0.010 0.000 0.994 227 E CA 1.059 57.458 56.400 -0.002 0.000 0.801 227 E CB -0.067 29.627 29.700 -0.010 0.000 0.743 227 E HN 0.306 nan 8.360 nan 0.000 0.453 228 K N -0.161 120.227 120.400 -0.020 0.000 2.097 228 K HA -0.118 4.202 4.320 0.000 0.000 0.206 228 K C 1.835 178.426 176.600 -0.014 0.000 1.049 228 K CA 1.655 57.908 56.287 -0.057 0.000 0.933 228 K CB -0.071 32.346 32.500 -0.139 0.000 0.717 228 K HN 0.080 nan 8.250 nan 0.000 0.442 229 T N 0.527 115.111 114.554 0.050 0.000 2.896 229 T HA -0.001 4.349 4.350 0.000 0.000 0.263 229 T C 1.785 176.509 174.700 0.041 0.000 1.050 229 T CA 0.929 63.080 62.100 0.085 0.000 1.140 229 T CB -0.173 68.758 68.868 0.104 0.000 0.877 229 T HN 0.396 nan 8.240 nan 0.000 0.457 230 A N 2.023 124.857 122.820 0.024 0.000 1.892 230 A HA -0.224 4.096 4.320 0.000 0.000 0.218 230 A C 2.152 179.740 177.584 0.006 0.000 1.188 230 A CA 1.910 53.955 52.037 0.013 0.000 0.631 230 A CB -0.594 18.410 19.000 0.007 0.000 0.822 230 A HN 0.609 nan 8.150 nan 0.000 0.447 231 E N -0.336 119.864 120.200 -0.001 0.000 2.106 231 E HA -0.099 4.251 4.350 0.000 0.000 0.192 231 E C 1.920 178.519 176.600 -0.003 0.000 0.984 231 E CA 0.959 57.354 56.400 -0.008 0.000 0.806 231 E CB -0.277 29.410 29.700 -0.021 0.000 0.750 231 E HN 0.625 nan 8.360 nan 0.000 0.458 232 L N 0.994 122.221 121.223 0.006 0.000 2.141 232 L HA -0.057 4.283 4.340 0.000 0.000 0.209 232 L C 1.537 178.417 176.870 0.017 0.000 1.094 232 L CA 0.369 55.219 54.840 0.017 0.000 0.763 232 L CB -0.163 41.924 42.059 0.047 0.000 0.908 232 L HN 0.090 nan 8.230 nan 0.000 0.437 236 E N 1.482 121.681 120.200 -0.001 0.000 2.204 236 E HA -0.130 4.220 4.350 0.000 0.000 0.195 236 E C 1.738 178.337 176.600 -0.001 0.000 0.990 236 E CA 0.939 57.337 56.400 -0.003 0.000 0.821 236 E CB 0.188 29.885 29.700 -0.005 0.000 0.750 236 E HN 0.384 nan 8.360 nan 0.000 0.477 237 L N 0.986 122.210 121.223 0.002 0.000 2.068 237 L HA -0.112 4.228 4.340 0.000 0.000 0.204 237 L C 2.517 179.388 176.870 0.000 0.000 1.076 237 L CA 1.508 56.350 54.840 0.002 0.000 0.753 237 L CB -0.505 41.557 42.059 0.005 0.000 0.910 237 L HN 0.113 nan 8.230 nan 0.000 0.439 238 K N 0.210 120.610 120.400 0.001 0.000 2.113 238 K HA -0.255 4.065 4.320 0.000 0.000 0.208 238 K C 1.748 178.347 176.600 -0.002 0.000 1.047 238 K CA 1.997 58.284 56.287 -0.000 0.000 0.928 238 K CB -0.003 32.497 32.500 -0.000 0.000 0.716 238 K HN 0.443 nan 8.250 nan 0.000 0.446 239 E N 0.221 120.419 120.200 -0.002 0.000 2.047 239 E HA -0.138 4.212 4.350 0.000 0.000 0.191 239 E C 1.974 178.572 176.600 -0.004 0.000 0.987 239 E CA 1.187 57.585 56.400 -0.004 0.000 0.799 239 E CB 0.118 29.815 29.700 -0.004 0.000 0.752 239 E HN 0.273 nan 8.360 nan 0.000 0.449 240 K N 0.705 121.103 120.400 -0.004 0.000 2.211 240 K HA -0.121 4.199 4.320 0.000 0.000 0.203 240 K C 1.952 178.549 176.600 -0.004 0.000 1.050 240 K CA 0.876 57.160 56.287 -0.005 0.000 0.945 240 K CB 0.043 32.540 32.500 -0.005 0.000 0.732 240 K HN 0.189 nan 8.250 nan 0.000 0.451 241 E N 0.672 120.871 120.200 -0.003 0.000 2.046 241 E HA -0.107 4.243 4.350 0.000 0.000 0.190 241 E C 2.023 178.622 176.600 -0.003 0.000 0.982 241 E CA 0.866 57.265 56.400 -0.003 0.000 0.800 241 E CB -0.052 29.647 29.700 -0.001 0.000 0.756 241 E HN 0.262 nan 8.360 nan 0.000 0.449 242 A N 1.460 124.279 122.820 -0.003 0.000 2.121 242 A HA 0.009 4.329 4.320 0.000 0.000 0.218 242 A C 2.268 179.850 177.584 -0.003 0.000 1.154 242 A CA 1.196 53.231 52.037 -0.003 0.000 0.679 242 A CB -0.372 18.626 19.000 -0.003 0.000 0.795 242 A HN 0.248 nan 8.150 nan 0.000 0.458 243 A N -1.705 121.113 122.820 -0.004 0.000 2.172 243 A HA 0.222 4.542 4.320 0.000 0.000 0.216 243 A C 0.811 178.392 177.584 -0.005 0.000 1.154 243 A CA 1.168 53.202 52.037 -0.005 0.000 0.701 243 A CB -0.042 18.955 19.000 -0.006 0.000 0.789 243 A HN 0.429 nan 8.150 nan 0.000 0.465 244 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