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 3jqq_1_D DATA FIRST_RESID 4 DATA SEQUENCE NNFINLYTVK NPLKCKIVDK INLVRPNSPN EVYHLEINHN GLFKYLEGHT DATA SEQUENCE CGIIPYYNEX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXQRCARLY DATA SEQUENCE SISSSNNMEN LSVAIKIHKY EQXXXXXXIT NYGYCSGFIK NLKINDDIYL DATA SEQUENCE TGAHGYFNLP NDAIQKNTNF IFIATGTGIS PYISFLKKLF AYDKNNLYNR DATA SEQUENCE NSNYTGYITI YYGVYNEDSI LYLNELEYFQ KMYPNNINIH YVFSYKQNSX DATA SEQUENCE ATSFYVQDEI YKRKTEFLNL FNNYKCELYI CGKKSIRYKV MDILKXXXXX DATA SEQUENCE DEKKKKRVHV EVY 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 174.953 175.510 -0.929 0.000 1.280 4 N CA 0.000 52.577 53.050 -0.789 0.000 0.885 4 N CB 0.000 38.302 38.487 -0.308 0.000 1.341 5 N N 0.674 118.913 118.700 -0.769 0.000 2.558 5 N HA 0.215 4.955 4.740 -0.000 0.000 0.233 5 N C -0.320 174.965 175.510 -0.376 0.000 1.038 5 N CA 0.061 52.846 53.050 -0.441 0.000 0.934 5 N CB 0.160 38.527 38.487 -0.200 0.000 1.175 5 N HN 0.074 nan 8.380 nan 0.000 0.512 6 F N 2.235 122.141 119.950 -0.072 0.000 2.728 6 F HA 0.336 4.863 4.527 -0.000 0.000 0.314 6 F C 0.846 176.475 175.800 -0.285 0.000 1.094 6 F CA -0.667 57.233 58.000 -0.167 0.000 1.217 6 F CB 0.725 39.654 39.000 -0.118 0.000 1.056 6 F HN 0.296 nan 8.300 nan 0.000 0.577 7 I N 1.929 122.424 120.570 -0.124 0.000 2.668 7 I HA -0.131 4.039 4.170 -0.000 0.000 0.285 7 I C 0.467 176.465 176.117 -0.198 0.000 1.168 7 I CA 1.062 62.219 61.300 -0.238 0.000 1.424 7 I CB -0.032 37.856 38.000 -0.186 0.000 1.377 7 I HN 0.382 nan 8.210 nan 0.000 0.560 8 N N 3.175 121.707 118.700 -0.281 0.000 2.753 8 N HA -0.232 4.508 4.740 -0.000 0.000 0.251 8 N C 1.010 176.410 175.510 -0.185 0.000 1.097 8 N CA 0.137 53.078 53.050 -0.181 0.000 0.786 8 N CB -0.957 37.492 38.487 -0.063 0.000 1.137 8 N HN 0.567 nan 8.380 nan 0.000 0.566 9 L N -0.837 120.222 121.223 -0.274 0.000 2.081 9 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 9 L C 0.234 176.735 176.870 -0.615 0.000 1.080 9 L CA 1.642 56.219 54.840 -0.438 0.000 0.754 9 L CB -0.161 41.575 42.059 -0.537 0.000 0.893 9 L HN 0.244 nan 8.230 nan 0.000 0.433 10 Y N -1.211 119.011 120.300 -0.129 0.000 2.393 10 Y HA 0.388 4.938 4.550 -0.000 0.000 0.341 10 Y C 0.550 176.451 175.900 0.002 0.000 0.988 10 Y CA -1.017 57.062 58.100 -0.035 0.000 1.078 10 Y CB 1.665 40.141 38.460 0.027 0.000 1.203 10 Y HN -0.134 nan 8.280 nan 0.000 0.453 11 T N -2.970 111.682 114.554 0.163 0.000 2.724 11 T HA 0.376 4.726 4.350 -0.000 0.000 0.274 11 T C 0.362 175.113 174.700 0.085 0.000 0.984 11 T CA -0.764 61.408 62.100 0.120 0.000 1.024 11 T CB 0.837 69.746 68.868 0.069 0.000 1.320 11 T HN 0.246 nan 8.240 nan 0.000 0.555 12 V N 0.809 120.751 119.914 0.046 0.000 3.510 12 V HA 0.087 4.207 4.120 -0.000 0.000 0.270 12 V C 2.206 178.278 176.094 -0.036 0.000 1.201 12 V CA 1.125 63.413 62.300 -0.020 0.000 1.166 12 V CB -1.062 30.753 31.823 -0.012 0.000 0.825 12 V HN 0.785 nan 8.190 nan 0.000 0.484 13 K N 1.235 121.640 120.400 0.008 0.000 2.276 13 K HA 0.099 4.419 4.320 -0.000 0.000 0.198 13 K C 0.835 177.458 176.600 0.038 0.000 1.052 13 K CA 0.609 56.909 56.287 0.021 0.000 0.984 13 K CB 0.198 32.716 32.500 0.031 0.000 0.836 13 K HN 0.570 nan 8.250 nan 0.000 0.490 14 N N 1.265 120.002 118.700 0.061 0.000 2.844 14 N HA 0.165 4.904 4.740 -0.000 0.000 0.268 14 N C -3.082 172.539 175.510 0.185 0.000 1.574 14 N CA -1.508 51.611 53.050 0.115 0.000 0.838 14 N CB 0.873 39.433 38.487 0.121 0.000 1.177 14 N HN -0.141 nan 8.380 nan 0.000 0.495 15 P HA 0.096 nan 4.420 nan 0.000 0.275 15 P C -0.056 177.311 177.300 0.111 0.000 1.228 15 P CA -0.616 62.539 63.100 0.091 0.000 0.786 15 P CB 1.320 32.968 31.700 -0.087 0.000 0.927 16 L N 2.928 124.091 121.223 -0.100 0.000 2.313 16 L HA 0.231 4.571 4.340 -0.000 0.000 0.282 16 L C 0.567 177.316 176.870 -0.203 0.000 1.092 16 L CA -0.057 54.596 54.840 -0.310 0.000 0.831 16 L CB -0.192 41.363 42.059 -0.841 0.000 1.159 16 L HN 0.274 nan 8.230 nan 0.000 0.442 17 K N 5.304 125.581 120.400 -0.205 0.000 2.349 17 K HA 0.300 4.620 4.320 -0.000 0.000 0.288 17 K C -1.183 175.211 176.600 -0.342 0.000 1.058 17 K CA -0.296 55.683 56.287 -0.513 0.000 0.953 17 K CB 0.171 32.433 32.500 -0.396 0.000 0.997 17 K HN 0.792 nan 8.250 nan 0.000 0.477 18 C N 3.011 122.087 119.300 -0.373 0.000 2.973 18 C HA 0.584 5.044 4.460 -0.000 0.000 0.329 18 C C -0.866 174.003 174.990 -0.201 0.000 1.327 18 C CA -1.078 57.809 59.018 -0.217 0.000 1.632 18 C CB 1.836 29.473 27.740 -0.172 0.000 2.098 18 C HN 0.684 nan 8.230 nan 0.000 0.469 19 K N 1.387 121.702 120.400 -0.143 0.000 2.324 19 K HA 0.514 4.834 4.320 -0.000 0.000 0.253 19 K C -0.826 175.703 176.600 -0.119 0.000 0.932 19 K CA -0.471 55.741 56.287 -0.124 0.000 0.799 19 K CB 1.494 33.933 32.500 -0.101 0.000 1.154 19 K HN 0.479 nan 8.250 nan 0.000 0.425 20 I N 3.838 124.334 120.570 -0.124 0.000 2.517 20 I HA -0.047 4.123 4.170 -0.000 0.000 0.285 20 I C 1.464 177.518 176.117 -0.105 0.000 1.106 20 I CA 0.309 61.531 61.300 -0.131 0.000 1.402 20 I CB 0.360 38.265 38.000 -0.159 0.000 1.399 20 I HN 0.315 nan 8.210 nan 0.000 0.535 21 V N 4.825 124.684 119.914 -0.091 0.000 2.795 21 V HA 0.122 4.242 4.120 -0.000 0.000 0.243 21 V C 0.484 176.548 176.094 -0.050 0.000 1.069 21 V CA 1.037 63.298 62.300 -0.064 0.000 1.089 21 V CB -0.014 31.780 31.823 -0.048 0.000 0.756 21 V HN 0.757 nan 8.190 nan 0.000 0.471 22 D N -0.768 119.602 120.400 -0.051 0.000 2.655 22 D HA 0.380 5.020 4.640 -0.000 0.000 0.229 22 D C -1.244 175.032 176.300 -0.040 0.000 1.229 22 D CA -0.515 53.471 54.000 -0.024 0.000 0.807 22 D CB 2.353 43.175 40.800 0.037 0.000 1.514 22 D HN 0.059 nan 8.370 nan 0.000 0.444 23 K N 2.885 123.267 120.400 -0.030 0.000 2.578 23 K HA 0.554 4.874 4.320 -0.000 0.000 0.250 23 K C -1.441 175.194 176.600 0.058 0.000 0.955 23 K CA -0.516 55.745 56.287 -0.044 0.000 0.825 23 K CB 0.791 33.182 32.500 -0.181 0.000 1.151 23 K HN 0.421 nan 8.250 nan 0.000 0.432 24 I N 3.040 123.715 120.570 0.175 0.000 2.466 24 I HA 0.173 4.343 4.170 -0.000 0.000 0.289 24 I C -0.387 175.853 176.117 0.206 0.000 1.026 24 I CA -1.141 60.263 61.300 0.173 0.000 1.078 24 I CB 1.857 39.932 38.000 0.125 0.000 1.249 24 I HN 0.565 nan 8.210 nan 0.000 0.429 25 N N 6.450 125.229 118.700 0.133 0.000 2.416 25 N HA 0.073 4.813 4.740 -0.000 0.000 0.271 25 N C 0.540 175.970 175.510 -0.132 0.000 1.245 25 N CA 0.454 53.445 53.050 -0.100 0.000 0.940 25 N CB 0.763 39.196 38.487 -0.090 0.000 1.175 25 N HN 0.672 nan 8.380 nan 0.000 0.483 26 L N 2.817 123.926 121.223 -0.191 0.000 2.395 26 L HA 0.010 4.349 4.340 -0.000 0.000 0.218 26 L C 0.521 177.291 176.870 -0.167 0.000 1.130 26 L CA 0.272 54.992 54.840 -0.200 0.000 0.826 26 L CB 0.045 41.944 42.059 -0.267 0.000 0.941 26 L HN 0.449 nan 8.230 nan 0.000 0.451 27 V N -2.800 117.014 119.914 -0.167 0.000 2.834 27 V HA 0.446 4.566 4.120 -0.000 0.000 0.313 27 V C 0.106 176.136 176.094 -0.107 0.000 1.060 27 V CA -1.109 61.116 62.300 -0.125 0.000 0.989 27 V CB 1.655 33.402 31.823 -0.127 0.000 1.041 27 V HN 0.068 nan 8.190 nan 0.000 0.459 28 R N 2.312 122.760 120.500 -0.088 0.000 2.553 28 R HA 0.480 4.820 4.340 -0.000 0.000 0.263 28 R C -1.807 174.445 176.300 -0.080 0.000 1.066 28 R CA -1.577 54.476 56.100 -0.078 0.000 1.135 28 R CB 0.567 30.823 30.300 -0.073 0.000 1.148 28 R HN 0.485 nan 8.270 nan 0.000 0.558 29 P HA -0.175 nan 4.420 nan 0.000 0.217 29 P C 0.264 177.521 177.300 -0.073 0.000 1.148 29 P CA 1.359 64.419 63.100 -0.067 0.000 0.828 29 P CB 0.143 31.809 31.700 -0.057 0.000 0.783 30 N N -1.011 117.640 118.700 -0.081 0.000 2.461 30 N HA -0.012 4.728 4.740 -0.000 0.000 0.188 30 N C 0.346 175.813 175.510 -0.071 0.000 1.134 30 N CA 0.186 53.186 53.050 -0.084 0.000 0.878 30 N CB -0.002 38.418 38.487 -0.112 0.000 0.972 30 N HN 0.074 nan 8.380 nan 0.000 0.456 31 S N 1.420 117.075 115.700 -0.076 0.000 2.549 31 S HA 0.149 4.619 4.470 -0.000 0.000 0.279 31 S C -1.432 173.091 174.600 -0.128 0.000 1.321 31 S CA -1.299 56.855 58.200 -0.077 0.000 1.054 31 S CB 1.150 64.303 63.200 -0.077 0.000 0.899 31 S HN 0.168 nan 8.310 nan 0.000 0.497 32 P HA 0.093 nan 4.420 nan 0.000 0.245 32 P C -0.470 176.726 177.300 -0.174 0.000 1.212 32 P CA 0.184 63.141 63.100 -0.238 0.000 0.774 32 P CB 0.026 31.467 31.700 -0.431 0.000 0.999 33 N N 0.944 119.555 118.700 -0.149 0.000 2.492 33 N HA 0.187 4.927 4.740 -0.000 0.000 0.289 33 N C -0.293 175.135 175.510 -0.136 0.000 1.133 33 N CA -0.212 52.763 53.050 -0.125 0.000 0.961 33 N CB 1.385 39.811 38.487 -0.101 0.000 1.186 33 N HN 0.073 nan 8.380 nan 0.000 0.493 34 E N 0.795 120.912 120.200 -0.138 0.000 2.155 34 E HA 0.476 4.826 4.350 -0.000 0.000 0.264 34 E C -1.621 174.825 176.600 -0.257 0.000 0.886 34 E CA -0.661 55.613 56.400 -0.209 0.000 0.752 34 E CB 1.170 30.808 29.700 -0.102 0.000 1.133 34 E HN 0.305 nan 8.360 nan 0.000 0.414 35 V N 4.981 124.646 119.914 -0.414 0.000 2.851 35 V HA 0.513 4.633 4.120 -0.000 0.000 0.307 35 V C -2.161 173.651 176.094 -0.470 0.000 1.129 35 V CA -0.467 61.643 62.300 -0.317 0.000 0.932 35 V CB 1.337 33.077 31.823 -0.138 0.000 1.024 35 V HN 0.681 nan 8.190 nan 0.000 0.426 36 Y N 4.240 124.501 120.300 -0.064 0.000 2.393 36 Y HA 0.599 5.149 4.550 -0.000 0.000 0.341 36 Y C 0.021 175.891 175.900 -0.051 0.000 0.988 36 Y CA -0.426 57.633 58.100 -0.068 0.000 1.078 36 Y CB 1.773 40.172 38.460 -0.102 0.000 1.203 36 Y HN 0.928 nan 8.280 nan 0.000 0.453 37 H N 3.465 122.552 119.070 0.029 0.000 2.604 37 H HA 0.511 5.067 4.556 -0.000 0.000 0.306 37 H C -1.464 173.874 175.328 0.016 0.000 1.075 37 H CA -0.315 55.734 56.048 0.002 0.000 1.357 37 H CB 0.493 30.232 29.762 -0.039 0.000 1.426 37 H HN 0.606 nan 8.280 nan 0.000 0.470 38 L N 5.047 126.020 121.223 -0.417 0.000 2.296 38 L HA 0.293 4.633 4.340 -0.000 0.000 0.286 38 L C 0.097 176.692 176.870 -0.459 0.000 1.023 38 L CA -0.573 54.059 54.840 -0.346 0.000 0.812 38 L CB 1.568 43.466 42.059 -0.268 0.000 1.223 38 L HN 0.704 nan 8.230 nan 0.000 0.421 39 E N 4.191 124.234 120.200 -0.262 0.000 2.167 39 E HA 0.465 4.815 4.350 -0.000 0.000 0.284 39 E C -1.097 175.429 176.600 -0.123 0.000 1.016 39 E CA -0.440 55.871 56.400 -0.148 0.000 0.817 39 E CB 1.043 30.739 29.700 -0.006 0.000 1.080 39 E HN 0.442 nan 8.360 nan 0.000 0.397 40 I N 4.048 124.553 120.570 -0.108 0.000 2.406 40 I HA 0.220 4.390 4.170 -0.000 0.000 0.290 40 I C -0.402 175.692 176.117 -0.038 0.000 0.999 40 I CA -0.937 60.304 61.300 -0.098 0.000 1.124 40 I CB 1.781 39.694 38.000 -0.145 0.000 1.289 40 I HN 0.453 nan 8.210 nan 0.000 0.441 41 N N 4.001 122.656 118.700 -0.075 0.000 2.439 41 N HA 0.218 4.958 4.740 -0.000 0.000 0.249 41 N C 0.215 175.663 175.510 -0.104 0.000 1.003 41 N CA -0.447 52.532 53.050 -0.120 0.000 0.942 41 N CB 0.424 38.840 38.487 -0.117 0.000 1.115 41 N HN 0.600 nan 8.380 nan 0.000 0.505 42 H N 1.793 120.825 119.070 -0.062 0.000 2.592 42 H HA 0.432 4.988 4.556 -0.000 0.000 0.279 42 H C -0.195 175.124 175.328 -0.016 0.000 1.089 42 H CA -0.582 55.433 56.048 -0.056 0.000 1.150 42 H CB -0.594 29.157 29.762 -0.020 0.000 1.575 42 H HN 0.631 nan 8.280 nan 0.000 0.547 43 N N 0.484 119.040 118.700 -0.240 0.000 2.725 43 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 43 N C 1.080 176.547 175.510 -0.072 0.000 1.103 43 N CA 0.426 53.396 53.050 -0.134 0.000 0.707 43 N CB -1.036 37.426 38.487 -0.040 0.000 1.043 43 N HN 0.856 nan 8.380 nan 0.000 0.553 44 G N -1.355 107.330 108.800 -0.191 0.000 2.180 44 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.263 44 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.263 44 G C 0.725 175.789 174.900 0.274 0.000 0.989 44 G CA 0.647 45.808 45.100 0.102 0.000 0.692 44 G HN 0.317 nan 8.290 nan 0.000 0.526 45 L N -1.121 120.321 121.223 0.365 0.000 2.375 45 L HA 0.469 4.809 4.340 -0.000 0.000 0.215 45 L C 1.259 178.300 176.870 0.284 0.000 1.108 45 L CA 0.216 55.217 54.840 0.269 0.000 0.830 45 L CB -0.416 41.767 42.059 0.207 0.000 0.959 45 L HN 0.315 nan 8.230 nan 0.000 0.457 46 F N 1.899 121.918 119.950 0.114 0.000 2.445 46 F HA 0.232 4.758 4.527 -0.000 0.000 0.359 46 F C 0.607 176.330 175.800 -0.127 0.000 1.101 46 F CA -0.324 57.596 58.000 -0.133 0.000 1.177 46 F CB 0.124 38.819 39.000 -0.510 0.000 1.110 46 F HN -0.198 nan 8.300 nan 0.000 0.522 47 K N 7.297 127.415 120.400 -0.470 0.000 2.185 47 K HA 0.364 4.684 4.320 -0.000 0.000 0.269 47 K C -1.291 174.988 176.600 -0.536 0.000 0.987 47 K CA -0.535 55.316 56.287 -0.727 0.000 0.865 47 K CB 1.950 33.770 32.500 -1.133 0.000 1.090 47 K HN 0.744 nan 8.250 nan 0.000 0.450 48 Y N -0.809 119.210 120.300 -0.467 0.000 2.641 48 Y HA 0.540 5.090 4.550 -0.000 0.000 0.333 48 Y C -1.691 174.375 175.900 0.277 0.000 1.174 48 Y CA -1.346 56.825 58.100 0.118 0.000 1.057 48 Y CB 0.930 39.529 38.460 0.231 0.000 1.322 48 Y HN 0.321 nan 8.280 nan 0.000 0.457 49 L N 1.961 123.534 121.223 0.583 0.000 2.330 49 L HA 0.552 4.892 4.340 -0.000 0.000 0.271 49 L C -0.455 176.523 176.870 0.179 0.000 1.013 49 L CA -1.349 53.586 54.840 0.158 0.000 0.816 49 L CB 1.692 43.731 42.059 -0.034 0.000 1.287 49 L HN 0.629 nan 8.230 nan 0.000 0.435 50 E N 0.983 121.273 120.200 0.151 0.000 2.502 50 E HA 0.252 4.602 4.350 -0.000 0.000 0.261 50 E C 0.917 177.647 176.600 0.216 0.000 0.974 50 E CA 1.504 58.029 56.400 0.209 0.000 0.936 50 E CB 0.260 30.108 29.700 0.247 0.000 0.926 50 E HN 0.774 nan 8.360 nan 0.000 0.459 51 G N 2.131 110.965 108.800 0.058 0.000 2.241 51 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.244 51 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.244 51 G C 0.083 175.097 174.900 0.191 0.000 0.998 51 G CA 0.179 45.318 45.100 0.064 0.000 0.621 51 G HN 0.700 nan 8.290 nan 0.000 0.519 52 H N 0.632 119.809 119.070 0.180 0.000 2.757 52 H HA 0.489 5.045 4.556 -0.000 0.000 0.370 52 H C 0.300 175.674 175.328 0.077 0.000 1.172 52 H CA 0.914 57.055 56.048 0.155 0.000 1.426 52 H CB 0.887 30.780 29.762 0.219 0.000 1.438 52 H HN 0.144 nan 8.280 nan 0.000 0.612 53 T N 1.663 116.359 114.554 0.236 0.000 2.888 53 T HA 0.382 4.731 4.350 -0.000 0.000 0.284 53 T C -0.558 174.255 174.700 0.189 0.000 1.017 53 T CA -0.711 61.462 62.100 0.123 0.000 1.022 53 T CB 0.224 69.132 68.868 0.067 0.000 1.013 53 T HN 0.736 nan 8.240 nan 0.000 0.465 54 C N 1.694 121.066 119.300 0.121 0.000 2.486 54 C HA 1.021 5.481 4.460 -0.000 0.000 0.348 54 C C 0.732 175.833 174.990 0.186 0.000 1.203 54 C CA -0.886 58.240 59.018 0.180 0.000 1.911 54 C CB 0.364 27.993 27.740 -0.185 0.000 2.340 54 C HN 0.950 nan 8.230 nan 0.000 0.511 55 G N 0.740 109.688 108.800 0.247 0.000 2.371 55 G HA2 0.677 4.637 3.960 -0.000 0.000 0.326 55 G HA3 0.677 4.637 3.960 -0.000 0.000 0.326 55 G C -1.105 173.861 174.900 0.110 0.000 1.127 55 G CA -0.641 44.543 45.100 0.139 0.000 0.885 55 G HN 0.877 nan 8.290 nan 0.000 0.477 56 I N 1.966 122.617 120.570 0.135 0.000 2.406 56 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 56 I C -0.396 175.755 176.117 0.057 0.000 0.999 56 I CA -0.636 60.726 61.300 0.102 0.000 1.124 56 I CB 2.136 40.222 38.000 0.144 0.000 1.289 56 I HN 0.234 nan 8.210 nan 0.000 0.441 57 I N 8.347 128.914 120.570 -0.004 0.000 2.291 57 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 57 I C -2.263 173.704 176.117 -0.249 0.000 1.050 57 I CA -1.830 59.431 61.300 -0.065 0.000 1.245 57 I CB 0.699 38.640 38.000 -0.099 0.000 1.405 57 I HN 0.179 nan 8.210 nan 0.000 0.478 58 P HA 0.064 nan 4.420 nan 0.000 0.271 58 P C -0.856 176.104 177.300 -0.568 0.000 1.216 58 P CA 0.120 62.596 63.100 -1.040 0.000 0.776 58 P CB 0.124 31.389 31.700 -0.725 0.000 0.881 59 Y N -1.006 118.763 120.300 -0.885 0.000 3.389 59 Y HA -0.254 4.296 4.550 -0.000 0.000 0.213 59 Y C -0.208 175.618 175.900 -0.123 0.000 1.272 59 Y CA 0.491 58.422 58.100 -0.282 0.000 1.444 59 Y CB -2.840 35.533 38.460 -0.145 0.000 1.445 59 Y HN 0.350 nan 8.280 nan 0.000 0.583 60 Y N 1.200 121.379 120.300 -0.201 0.000 2.331 60 Y HA 0.530 5.080 4.550 -0.000 0.000 0.338 60 Y C 0.496 176.160 175.900 -0.394 0.000 0.992 60 Y CA -0.876 57.040 58.100 -0.307 0.000 1.121 60 Y CB 0.715 38.883 38.460 -0.487 0.000 1.184 60 Y HN 0.118 nan 8.280 nan 0.000 0.469 61 N N 2.573 120.766 118.700 -0.846 0.000 2.784 61 N HA 0.052 4.792 4.740 -0.000 0.000 0.227 61 N C -0.463 174.607 175.510 -0.734 0.000 1.109 61 N CA 0.231 52.955 53.050 -0.544 0.000 1.184 61 N CB -0.128 38.208 38.487 -0.251 0.000 1.554 61 N HN 0.737 nan 8.380 nan 0.000 0.589 98 R N 0.356 120.905 120.500 0.081 0.000 2.609 98 R HA 0.430 4.770 4.340 -0.000 0.000 0.271 98 R C -1.128 175.209 176.300 0.061 0.000 1.403 98 R CA 0.182 56.340 56.100 0.097 0.000 1.138 98 R CB -0.595 29.758 30.300 0.087 0.000 1.142 98 R HN 0.364 nan 8.270 nan 0.000 0.559 99 C N 1.814 121.176 119.300 0.103 0.000 2.345 99 C HA 0.800 5.260 4.460 -0.000 0.000 0.323 99 C C 0.549 175.599 174.990 0.101 0.000 1.276 99 C CA -1.474 57.588 59.018 0.073 0.000 1.543 99 C CB 0.976 28.738 27.740 0.037 0.000 2.211 99 C HN 0.745 nan 8.230 nan 0.000 0.493 100 A N 3.273 126.115 122.820 0.037 0.000 2.306 100 A HA 0.869 5.188 4.320 -0.000 0.000 0.314 100 A C -0.251 177.329 177.584 -0.006 0.000 1.164 100 A CA -0.404 51.646 52.037 0.021 0.000 0.822 100 A CB 0.581 19.575 19.000 -0.011 0.000 1.130 100 A HN 0.864 nan 8.150 nan 0.000 0.496 101 R N 0.521 121.030 120.500 0.015 0.000 2.664 101 R HA 0.659 4.999 4.340 -0.000 0.000 0.286 101 R C -0.903 175.214 176.300 -0.305 0.000 0.967 101 R CA -0.396 55.626 56.100 -0.130 0.000 0.933 101 R CB 1.396 31.678 30.300 -0.029 0.000 1.146 101 R HN 0.699 nan 8.270 nan 0.000 0.468 102 L N 3.134 124.019 121.223 -0.563 0.000 2.325 102 L HA 0.515 4.855 4.340 -0.000 0.000 0.279 102 L C -0.882 175.418 176.870 -0.949 0.000 1.054 102 L CA -0.505 54.016 54.840 -0.531 0.000 0.804 102 L CB 0.712 42.528 42.059 -0.405 0.000 1.200 102 L HN 0.546 nan 8.230 nan 0.000 0.436 103 Y N -0.155 120.056 120.300 -0.149 0.000 2.479 103 Y HA 0.241 4.791 4.550 -0.000 0.000 0.338 103 Y C 0.025 175.841 175.900 -0.140 0.000 1.055 103 Y CA -0.797 57.209 58.100 -0.156 0.000 1.023 103 Y CB 2.157 40.553 38.460 -0.106 0.000 1.287 103 Y HN 0.407 nan 8.280 nan 0.000 0.447 104 S N 3.493 119.188 115.700 -0.008 0.000 2.531 104 S HA 0.362 4.832 4.470 -0.000 0.000 0.279 104 S C -0.006 174.558 174.600 -0.060 0.000 1.305 104 S CA -0.495 57.677 58.200 -0.047 0.000 1.058 104 S CB -0.026 63.128 63.200 -0.076 0.000 0.899 104 S HN 0.390 nan 8.310 nan 0.000 0.493 105 I N 3.244 123.746 120.570 -0.113 0.000 2.471 105 I HA 0.040 4.210 4.170 -0.000 0.000 0.286 105 I C 1.188 177.200 176.117 -0.175 0.000 1.079 105 I CA -0.052 61.126 61.300 -0.203 0.000 1.398 105 I CB 0.906 38.672 38.000 -0.390 0.000 1.403 105 I HN 0.728 nan 8.210 nan 0.000 0.530 106 S N 2.410 118.019 115.700 -0.151 0.000 2.554 106 S HA 0.135 4.605 4.470 -0.000 0.000 0.226 106 S C 0.486 174.984 174.600 -0.169 0.000 0.980 106 S CA -0.562 57.516 58.200 -0.205 0.000 0.939 106 S CB -0.105 62.963 63.200 -0.220 0.000 0.832 106 S HN 0.660 nan 8.310 nan 0.000 0.486 107 S N 0.717 116.379 115.700 -0.065 0.000 2.651 107 S HA 0.691 5.161 4.470 -0.000 0.000 0.291 107 S C -0.166 174.535 174.600 0.168 0.000 1.141 107 S CA -0.640 57.593 58.200 0.055 0.000 1.027 107 S CB 1.526 64.793 63.200 0.112 0.000 1.043 107 S HN 0.145 nan 8.310 nan 0.000 0.530 108 S N 0.076 115.881 115.700 0.175 0.000 2.586 108 S HA 0.213 4.682 4.470 -0.000 0.000 0.274 108 S C 1.341 176.053 174.600 0.187 0.000 1.281 108 S CA -0.630 57.673 58.200 0.172 0.000 1.035 108 S CB -0.108 63.169 63.200 0.128 0.000 0.962 108 S HN 0.895 nan 8.310 nan 0.000 0.512 109 N N 3.134 121.844 118.700 0.015 0.000 2.521 109 N HA -0.089 4.650 4.740 -0.000 0.000 0.188 109 N C 0.946 176.401 175.510 -0.091 0.000 1.146 109 N CA 0.298 53.191 53.050 -0.261 0.000 0.893 109 N CB -0.211 37.811 38.487 -0.775 0.000 0.975 109 N HN 0.646 nan 8.380 nan 0.000 0.451 110 N N 0.704 119.404 118.700 0.000 0.000 2.409 110 N HA -0.069 4.671 4.740 -0.000 0.000 0.179 110 N C 0.332 175.876 175.510 0.057 0.000 1.032 110 N CA 0.279 53.343 53.050 0.024 0.000 0.898 110 N CB -0.105 38.403 38.487 0.036 0.000 0.971 110 N HN 0.327 nan 8.380 nan 0.000 0.441 111 M N 1.480 121.139 119.600 0.099 0.000 2.243 111 M HA 0.040 4.520 4.480 -0.000 0.000 0.341 111 M C 1.694 178.067 176.300 0.121 0.000 1.130 111 M CA -0.129 55.240 55.300 0.116 0.000 1.162 111 M CB 1.116 33.809 32.600 0.155 0.000 1.497 111 M HN 0.186 nan 8.290 nan 0.000 0.456 112 E N 1.578 121.821 120.200 0.072 0.000 2.076 112 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 112 E C -0.072 176.518 176.600 -0.018 0.000 0.979 112 E CA 0.757 57.167 56.400 0.017 0.000 0.807 112 E CB 0.103 29.789 29.700 -0.024 0.000 0.761 112 E HN 0.586 nan 8.360 nan 0.000 0.454 113 N N 1.315 120.035 118.700 0.033 0.000 2.508 113 N HA 0.296 5.036 4.740 -0.000 0.000 0.285 113 N C -0.351 175.279 175.510 0.200 0.000 1.144 113 N CA -0.529 52.551 53.050 0.051 0.000 0.978 113 N CB 1.629 40.125 38.487 0.015 0.000 1.180 113 N HN 0.146 nan 8.380 nan 0.000 0.484 114 L N -1.193 120.170 121.223 0.232 0.000 2.358 114 L HA 0.832 5.172 4.340 -0.000 0.000 0.268 114 L C 0.368 177.202 176.870 -0.059 0.000 1.032 114 L CA -0.701 54.183 54.840 0.074 0.000 0.805 114 L CB 1.201 43.172 42.059 -0.146 0.000 1.253 114 L HN 0.573 nan 8.230 nan 0.000 0.452 115 S N 0.105 115.735 115.700 -0.117 0.000 2.632 115 S HA 0.958 5.428 4.470 -0.000 0.000 0.289 115 S C -0.922 173.567 174.600 -0.185 0.000 1.115 115 S CA -0.637 57.455 58.200 -0.180 0.000 0.889 115 S CB 1.839 64.996 63.200 -0.072 0.000 1.116 115 S HN 0.821 nan 8.310 nan 0.000 0.486 116 V N -0.008 119.782 119.914 -0.207 0.000 3.120 116 V HA 0.826 4.945 4.120 -0.000 0.000 0.303 116 V C -1.026 175.051 176.094 -0.029 0.000 1.238 116 V CA -0.292 61.945 62.300 -0.105 0.000 1.008 116 V CB 2.244 33.967 31.823 -0.167 0.000 1.064 116 V HN 1.470 nan 8.190 nan 0.000 0.434 117 A N 5.029 127.900 122.820 0.085 0.000 2.319 117 A HA 0.906 5.226 4.320 -0.000 0.000 0.310 117 A C -1.053 176.572 177.584 0.069 0.000 1.152 117 A CA -0.400 51.700 52.037 0.105 0.000 0.783 117 A CB 0.742 19.870 19.000 0.214 0.000 1.184 117 A HN 0.675 nan 8.150 nan 0.000 0.474 118 I N 2.480 123.057 120.570 0.011 0.000 2.439 118 I HA 0.289 4.458 4.170 -0.000 0.000 0.285 118 I C 0.075 176.232 176.117 0.067 0.000 1.021 118 I CA -0.579 60.725 61.300 0.007 0.000 1.091 118 I CB 1.943 39.812 38.000 -0.219 0.000 1.242 118 I HN 0.702 nan 8.210 nan 0.000 0.439 119 K N 6.667 127.139 120.400 0.119 0.000 2.322 119 K HA 0.325 4.644 4.320 -0.000 0.000 0.283 119 K C -0.533 176.096 176.600 0.049 0.000 1.042 119 K CA -0.499 55.800 56.287 0.020 0.000 0.958 119 K CB 0.783 33.253 32.500 -0.050 0.000 0.984 119 K HN 0.436 nan 8.250 nan 0.000 0.473 120 I N 6.236 126.824 120.570 0.030 0.000 2.291 120 I HA 0.090 4.260 4.170 -0.000 0.000 0.292 120 I C 0.409 176.603 176.117 0.129 0.000 1.064 120 I CA -0.290 61.106 61.300 0.160 0.000 1.269 120 I CB 0.200 38.325 38.000 0.208 0.000 1.418 120 I HN 0.560 nan 8.210 nan 0.000 0.485 121 H N 6.764 125.978 119.070 0.240 0.000 2.646 121 H HA 0.393 4.948 4.556 -0.000 0.000 0.325 121 H C -0.223 175.252 175.328 0.245 0.000 1.075 121 H CA -0.267 55.913 56.048 0.220 0.000 1.421 121 H CB 1.375 31.267 29.762 0.217 0.000 1.461 121 H HN 0.452 nan 8.280 nan 0.000 0.525 122 K N 2.789 123.328 120.400 0.232 0.000 2.435 122 K HA 0.444 4.763 4.320 -0.000 0.000 0.251 122 K C -1.334 175.349 176.600 0.138 0.000 0.954 122 K CA -0.973 55.325 56.287 0.018 0.000 0.820 122 K CB 2.508 34.884 32.500 -0.206 0.000 1.292 122 K HN 0.557 nan 8.250 nan 0.000 0.436 123 Y N -2.025 118.227 120.300 -0.081 0.000 2.504 123 Y HA 0.441 4.991 4.550 -0.001 0.000 0.344 123 Y C -0.980 174.877 175.900 -0.073 0.000 1.023 123 Y CA -1.162 56.910 58.100 -0.047 0.000 1.020 123 Y CB 1.734 40.191 38.460 -0.005 0.000 1.282 123 Y HN 0.539 nan 8.280 nan 0.000 0.454 124 E N 2.432 122.647 120.200 0.026 0.000 2.089 124 E HA 0.446 4.796 4.350 -0.000 0.000 0.284 124 E C -0.175 176.459 176.600 0.056 0.000 1.023 124 E CA -0.152 56.229 56.400 -0.032 0.000 0.819 124 E CB 0.974 30.660 29.700 -0.023 0.000 1.076 124 E HN 0.858 nan 8.360 nan 0.000 0.396 133 T N 2.950 117.414 114.554 -0.150 0.000 2.781 133 T HA -0.022 4.328 4.350 -0.000 0.000 0.270 133 T C -0.194 174.241 174.700 -0.443 0.000 1.022 133 T CA 0.918 62.845 62.100 -0.288 0.000 1.144 133 T CB -0.780 67.918 68.868 -0.284 0.000 1.039 133 T HN 0.484 nan 8.240 nan 0.000 0.494 134 N N 1.508 119.802 118.700 -0.678 0.000 2.404 134 N HA 0.601 5.341 4.740 -0.000 0.000 0.297 134 N C -1.214 173.776 175.510 -0.866 0.000 1.163 134 N CA -0.638 51.950 53.050 -0.771 0.000 0.864 134 N CB 1.086 38.908 38.487 -1.109 0.000 1.247 134 N HN 0.521 nan 8.380 nan 0.000 0.510 135 Y N -0.760 119.429 120.300 -0.184 0.000 2.549 135 Y HA 0.580 5.130 4.550 -0.000 0.000 0.339 135 Y C 1.188 177.247 175.900 0.265 0.000 1.053 135 Y CA -1.032 57.103 58.100 0.060 0.000 1.105 135 Y CB 1.219 39.733 38.460 0.089 0.000 1.258 135 Y HN 0.549 nan 8.280 nan 0.000 0.478 136 G N 0.037 109.142 108.800 0.507 0.000 2.732 136 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.244 136 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.244 136 G C 0.210 175.361 174.900 0.418 0.000 1.226 136 G CA 0.048 45.407 45.100 0.432 0.000 0.860 136 G HN 0.794 nan 8.290 nan 0.000 0.583 137 Y N -0.009 120.433 120.300 0.236 0.000 2.070 137 Y HA -0.176 4.373 4.550 -0.000 0.000 0.279 137 Y C 2.817 178.898 175.900 0.301 0.000 1.134 137 Y CA 1.879 60.119 58.100 0.233 0.000 1.113 137 Y CB -0.736 37.815 38.460 0.151 0.000 0.981 137 Y HN 0.444 nan 8.280 nan 0.000 0.487 138 C N -0.412 119.009 119.300 0.202 0.000 2.440 138 C HA -0.102 4.358 4.460 -0.000 0.000 0.278 138 C C 2.943 178.054 174.990 0.202 0.000 1.295 138 C CA 1.610 60.721 59.018 0.154 0.000 1.738 138 C CB -1.522 26.386 27.740 0.280 0.000 1.987 138 C HN 0.706 nan 8.230 nan 0.000 0.492 139 S N 0.447 116.299 115.700 0.253 0.000 2.365 139 S HA -0.111 4.359 4.470 -0.000 0.000 0.225 139 S C 1.960 176.607 174.600 0.078 0.000 1.039 139 S CA 1.722 60.060 58.200 0.230 0.000 1.033 139 S CB -0.786 62.643 63.200 0.381 0.000 0.887 139 S HN 0.834 nan 8.310 nan 0.000 0.447 140 G N 0.306 109.175 108.800 0.114 0.000 2.422 140 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 140 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 140 G C 1.215 176.073 174.900 -0.069 0.000 1.140 140 G CA 0.533 45.592 45.100 -0.068 0.000 0.775 140 G HN 0.510 nan 8.290 nan 0.000 0.545 141 F N 1.524 121.381 119.950 -0.155 0.000 2.113 141 F HA -0.008 4.519 4.527 -0.000 0.000 0.297 141 F C 2.321 177.931 175.800 -0.316 0.000 1.103 141 F CA 0.874 58.663 58.000 -0.353 0.000 1.248 141 F CB -0.029 38.622 39.000 -0.583 0.000 0.999 141 F HN 0.002 nan 8.300 nan 0.000 0.475 142 I N 0.755 121.094 120.570 -0.385 0.000 2.315 142 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 142 I C 2.304 178.127 176.117 -0.489 0.000 1.117 142 I CA 1.283 62.291 61.300 -0.487 0.000 1.404 142 I CB -1.469 36.384 38.000 -0.246 0.000 1.071 142 I HN 0.179 nan 8.210 nan 0.000 0.419 143 K N 2.038 122.205 120.400 -0.388 0.000 2.032 143 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 143 K C 1.566 177.906 176.600 -0.434 0.000 1.048 143 K CA 1.689 57.724 56.287 -0.420 0.000 0.927 143 K CB -0.277 31.909 32.500 -0.524 0.000 0.712 143 K HN 0.235 nan 8.250 nan 0.000 0.441 144 N N 0.542 119.002 118.700 -0.400 0.000 2.461 144 N HA -0.019 4.720 4.740 -0.000 0.000 0.188 144 N C -0.186 175.095 175.510 -0.383 0.000 1.134 144 N CA 0.156 53.011 53.050 -0.327 0.000 0.878 144 N CB -0.030 38.323 38.487 -0.222 0.000 0.972 144 N HN 0.211 nan 8.380 nan 0.000 0.456 145 L N 1.631 122.540 121.223 -0.524 0.000 2.525 145 L HA -0.016 4.324 4.340 -0.000 0.000 0.278 145 L C 0.617 177.268 176.870 -0.365 0.000 1.218 145 L CA 0.790 55.316 54.840 -0.522 0.000 0.878 145 L CB 0.427 42.120 42.059 -0.610 0.000 1.127 145 L HN -0.091 nan 8.230 nan 0.000 0.492 146 K N 3.451 123.682 120.400 -0.281 0.000 2.238 146 K HA 0.469 4.789 4.320 -0.000 0.000 0.239 146 K C -0.606 175.887 176.600 -0.179 0.000 0.987 146 K CA -1.228 54.936 56.287 -0.206 0.000 0.857 146 K CB 1.971 34.379 32.500 -0.153 0.000 1.154 146 K HN 0.276 nan 8.250 nan 0.000 0.439 147 I N 2.779 123.264 120.570 -0.142 0.000 2.775 147 I HA -0.178 3.992 4.170 -0.000 0.000 0.290 147 I C 1.418 177.475 176.117 -0.099 0.000 1.203 147 I CA 0.997 62.229 61.300 -0.114 0.000 1.433 147 I CB -0.703 37.245 38.000 -0.087 0.000 1.354 147 I HN 0.885 nan 8.210 nan 0.000 0.579 148 N N 2.064 120.707 118.700 -0.095 0.000 2.936 148 N HA -0.173 4.567 4.740 -0.000 0.000 0.236 148 N C -0.190 175.271 175.510 -0.082 0.000 0.930 148 N CA 0.477 53.478 53.050 -0.081 0.000 0.966 148 N CB -0.363 38.086 38.487 -0.063 0.000 1.090 148 N HN 0.650 nan 8.380 nan 0.000 0.592 149 D N 1.685 122.024 120.400 -0.102 0.000 2.399 149 D HA 0.099 4.739 4.640 -0.000 0.000 0.241 149 D C -0.031 176.221 176.300 -0.080 0.000 1.133 149 D CA 0.358 54.304 54.000 -0.091 0.000 0.890 149 D CB 0.479 41.197 40.800 -0.136 0.000 1.201 149 D HN 0.093 nan 8.370 nan 0.000 0.432 150 D N 0.916 121.294 120.400 -0.036 0.000 2.399 150 D HA 0.264 4.904 4.640 -0.000 0.000 0.241 150 D C 0.108 176.404 176.300 -0.006 0.000 1.133 150 D CA 0.261 54.224 54.000 -0.062 0.000 0.890 150 D CB 0.936 41.741 40.800 0.008 0.000 1.201 150 D HN 0.260 nan 8.370 nan 0.000 0.432 151 I N 1.335 121.828 120.570 -0.129 0.000 2.644 151 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 151 I C -1.679 174.339 176.117 -0.166 0.000 1.180 151 I CA -0.843 60.465 61.300 0.013 0.000 1.040 151 I CB 1.290 39.286 38.000 -0.007 0.000 1.255 151 I HN 0.150 nan 8.210 nan 0.000 0.422 152 Y N 7.061 127.364 120.300 0.005 0.000 2.342 152 Y HA 0.546 5.096 4.550 -0.000 0.000 0.338 152 Y C -0.364 175.481 175.900 -0.092 0.000 0.965 152 Y CA -0.503 57.564 58.100 -0.054 0.000 1.159 152 Y CB 1.342 39.757 38.460 -0.074 0.000 1.157 152 Y HN 0.264 nan 8.280 nan 0.000 0.486 153 L N 3.412 124.622 121.223 -0.022 0.000 2.334 153 L HA 0.729 5.069 4.340 -0.000 0.000 0.272 153 L C 0.247 177.191 176.870 0.125 0.000 1.020 153 L CA -0.852 53.967 54.840 -0.034 0.000 0.812 153 L CB 2.014 43.896 42.059 -0.295 0.000 1.264 153 L HN 0.629 nan 8.230 nan 0.000 0.439 154 T N -1.458 113.240 114.554 0.240 0.000 2.930 154 T HA 0.930 5.280 4.350 -0.000 0.000 0.290 154 T C -0.102 174.881 174.700 0.472 0.000 1.052 154 T CA -0.180 62.142 62.100 0.369 0.000 1.017 154 T CB 2.323 71.383 68.868 0.320 0.000 1.137 154 T HN 1.101 nan 8.240 nan 0.000 0.511 155 G N -0.083 108.774 108.800 0.096 0.000 2.334 155 G HA2 0.509 4.469 3.960 -0.000 0.000 0.315 155 G HA3 0.509 4.469 3.960 -0.000 0.000 0.315 155 G C -0.351 174.263 174.900 -0.476 0.000 1.284 155 G CA -0.227 44.571 45.100 -0.504 0.000 0.985 155 G HN 1.411 nan 8.290 nan 0.000 0.504 156 A N -0.345 122.145 122.820 -0.550 0.000 2.346 156 A HA 0.748 5.068 4.320 -0.000 0.000 0.252 156 A C 0.120 177.250 177.584 -0.757 0.000 1.089 156 A CA 0.083 51.819 52.037 -0.501 0.000 0.797 156 A CB 0.243 18.919 19.000 -0.540 0.000 1.047 156 A HN 1.015 nan 8.150 nan 0.000 0.494 157 H N -0.822 118.104 119.070 -0.240 0.000 2.821 157 H HA 0.606 5.161 4.556 -0.000 0.000 0.373 157 H C 0.448 175.681 175.328 -0.159 0.000 1.165 157 H CA 0.291 56.225 56.048 -0.191 0.000 1.154 157 H CB 1.567 31.288 29.762 -0.067 0.000 1.765 157 H HN 1.596 nan 8.280 nan 0.000 0.549 158 G N 0.290 109.048 108.800 -0.069 0.000 2.710 158 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.668 158 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.668 158 G C -1.363 173.403 174.900 -0.222 0.000 1.320 158 G CA -0.461 44.650 45.100 0.019 0.000 0.860 158 G HN 0.613 nan 8.290 nan 0.000 0.538 159 Y N -1.408 119.115 120.300 0.372 0.000 2.777 159 Y HA 0.385 4.935 4.550 -0.000 0.000 0.248 159 Y C 0.682 176.812 175.900 0.384 0.000 1.127 159 Y CA -0.639 57.664 58.100 0.339 0.000 1.149 159 Y CB 0.609 39.225 38.460 0.260 0.000 1.230 159 Y HN 0.491 nan 8.280 nan 0.000 0.586 160 F N 3.021 123.171 119.950 0.334 0.000 2.659 160 F HA 0.337 4.864 4.527 -0.000 0.000 0.360 160 F C -0.135 175.875 175.800 0.349 0.000 1.218 160 F CA -0.488 57.727 58.000 0.358 0.000 1.317 160 F CB -0.509 38.664 39.000 0.288 0.000 1.697 160 F HN 0.065 nan 8.300 nan 0.000 0.637 161 N N 2.559 121.356 118.700 0.161 0.000 2.402 161 N HA 0.428 5.168 4.740 -0.000 0.000 0.294 161 N C -0.552 174.845 175.510 -0.188 0.000 1.203 161 N CA -0.662 52.398 53.050 0.017 0.000 0.838 161 N CB 1.866 40.340 38.487 -0.022 0.000 1.306 161 N HN 0.192 nan 8.380 nan 0.000 0.510 162 L N 1.298 122.280 121.223 -0.401 0.000 2.464 162 L HA 0.295 4.635 4.340 -0.000 0.000 0.264 162 L C -1.756 175.051 176.870 -0.105 0.000 1.199 162 L CA -1.330 53.257 54.840 -0.422 0.000 0.818 162 L CB -0.090 41.624 42.059 -0.575 0.000 1.102 162 L HN 0.249 nan 8.230 nan 0.000 0.473 163 P HA 0.133 nan 4.420 nan 0.000 0.275 163 P C -0.163 177.149 177.300 0.019 0.000 1.227 163 P CA -0.346 62.784 63.100 0.049 0.000 0.781 163 P CB 0.501 32.254 31.700 0.090 0.000 0.906 164 N N 1.201 119.910 118.700 0.015 0.000 2.192 164 N HA -0.167 4.572 4.740 -0.000 0.000 0.188 164 N C -0.201 175.312 175.510 0.005 0.000 1.013 164 N CA 1.388 54.440 53.050 0.004 0.000 0.863 164 N CB -0.076 38.415 38.487 0.005 0.000 0.990 164 N HN 0.527 nan 8.380 nan 0.000 0.430 165 D N -0.846 119.562 120.400 0.012 0.000 2.891 165 D HA 0.329 4.969 4.640 -0.000 0.000 0.312 165 D C 0.815 177.135 176.300 0.033 0.000 1.354 165 D CA -0.250 53.759 54.000 0.015 0.000 0.838 165 D CB 0.527 41.332 40.800 0.008 0.000 1.117 165 D HN 0.074 nan 8.370 nan 0.000 0.473 166 A N 0.177 123.028 122.820 0.052 0.000 1.917 166 A HA -0.202 4.117 4.320 -0.000 0.000 0.219 166 A C 1.987 179.668 177.584 0.161 0.000 1.182 166 A CA 1.364 53.472 52.037 0.118 0.000 0.633 166 A CB -0.596 18.513 19.000 0.182 0.000 0.819 166 A HN 0.510 nan 8.150 nan 0.000 0.448 167 I N -2.792 117.840 120.570 0.103 0.000 2.193 167 I HA -0.187 3.983 4.170 -0.000 0.000 0.240 167 I C 2.452 178.639 176.117 0.117 0.000 1.084 167 I CA 1.725 63.114 61.300 0.149 0.000 1.365 167 I CB -0.821 37.209 38.000 0.050 0.000 1.064 167 I HN 0.236 nan 8.210 nan 0.000 0.410 168 Q N 0.996 120.832 119.800 0.059 0.000 2.167 168 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 168 Q C 2.001 178.012 176.000 0.019 0.000 0.970 168 Q CA 1.315 57.137 55.803 0.033 0.000 0.855 168 Q CB 0.060 28.809 28.738 0.019 0.000 0.911 168 Q HN 0.488 nan 8.270 nan 0.000 0.438 169 K N -0.015 120.399 120.400 0.024 0.000 2.393 169 K HA 0.032 4.351 4.320 -0.000 0.000 0.193 169 K C -0.112 176.477 176.600 -0.018 0.000 1.026 169 K CA 0.030 56.315 56.287 -0.004 0.000 1.064 169 K CB 0.466 32.959 32.500 -0.012 0.000 0.833 169 K HN 0.196 nan 8.250 nan 0.000 0.521 170 N N 2.207 120.919 118.700 0.019 0.000 2.721 170 N HA -0.135 4.605 4.740 -0.000 0.000 0.249 170 N C -0.403 175.075 175.510 -0.053 0.000 1.072 170 N CA 1.493 54.495 53.050 -0.079 0.000 0.710 170 N CB -1.938 36.428 38.487 -0.202 0.000 0.993 170 N HN 0.409 nan 8.380 nan 0.000 0.547 171 T N -1.362 113.204 114.554 0.020 0.000 2.946 171 T HA 0.107 4.457 4.350 -0.000 0.000 0.311 171 T C 0.627 175.121 174.700 -0.343 0.000 1.063 171 T CA -0.264 61.712 62.100 -0.206 0.000 1.139 171 T CB 1.246 69.913 68.868 -0.334 0.000 0.994 171 T HN 0.119 nan 8.240 nan 0.000 0.547 172 N N 1.628 120.085 118.700 -0.404 0.000 2.493 172 N HA 0.520 5.260 4.740 -0.000 0.000 0.275 172 N C -0.990 174.102 175.510 -0.696 0.000 1.186 172 N CA -0.235 52.625 53.050 -0.317 0.000 0.978 172 N CB 0.845 39.280 38.487 -0.088 0.000 1.184 172 N HN 0.593 nan 8.380 nan 0.000 0.487 173 F N 0.055 119.895 119.950 -0.184 0.000 2.613 173 F HA 0.524 5.051 4.527 -0.000 0.000 0.310 173 F C -0.066 175.478 175.800 -0.427 0.000 1.085 173 F CA -0.815 56.972 58.000 -0.355 0.000 0.945 173 F CB 1.711 40.215 39.000 -0.825 0.000 1.298 173 F HN 0.107 nan 8.300 nan 0.000 0.455 174 I N 2.872 123.422 120.570 -0.032 0.000 2.382 174 I HA 0.336 4.506 4.170 -0.000 0.000 0.286 174 I C -1.241 174.963 176.117 0.146 0.000 1.002 174 I CA -0.350 60.980 61.300 0.049 0.000 1.135 174 I CB 1.113 39.280 38.000 0.278 0.000 1.288 174 I HN 0.424 nan 8.210 nan 0.000 0.448 175 F N 6.942 126.925 119.950 0.056 0.000 2.411 175 F HA 0.564 5.091 4.527 -0.000 0.000 0.352 175 F C 0.107 175.851 175.800 -0.092 0.000 1.123 175 F CA -0.883 56.904 58.000 -0.356 0.000 1.044 175 F CB 1.389 39.743 39.000 -1.077 0.000 1.135 175 F HN 0.192 nan 8.300 nan 0.000 0.461 176 I N 3.383 124.159 120.570 0.344 0.000 2.406 176 I HA 0.731 4.901 4.170 -0.000 0.000 0.290 176 I C -0.413 176.031 176.117 0.544 0.000 0.999 176 I CA -0.515 61.046 61.300 0.436 0.000 1.124 176 I CB 1.827 40.057 38.000 0.384 0.000 1.289 176 I HN 0.665 nan 8.210 nan 0.000 0.441 177 A N 3.615 126.727 122.820 0.486 0.000 2.587 177 A HA 0.926 5.246 4.320 -0.000 0.000 0.293 177 A C -0.620 177.246 177.584 0.470 0.000 1.087 177 A CA -0.587 51.734 52.037 0.473 0.000 0.692 177 A CB 1.991 21.249 19.000 0.430 0.000 1.291 177 A HN 0.653 nan 8.150 nan 0.000 0.407 178 T N -1.169 113.592 114.554 0.344 0.000 2.893 178 T HA 0.709 5.059 4.350 -0.000 0.000 0.293 178 T C 0.816 175.709 174.700 0.322 0.000 1.027 178 T CA 0.467 62.759 62.100 0.320 0.000 0.988 178 T CB 1.084 70.022 68.868 0.116 0.000 1.043 178 T HN 2.654 nan 8.240 nan 0.000 0.461 179 G N 2.878 111.901 108.800 0.371 0.000 2.651 179 G HA2 -0.399 3.560 3.960 -0.000 0.000 0.315 179 G HA3 -0.399 3.560 3.960 -0.000 0.000 0.315 179 G C 1.201 176.328 174.900 0.379 0.000 1.258 179 G CA 1.715 47.003 45.100 0.313 0.000 1.002 179 G HN 2.053 nan 8.290 nan 0.000 0.551 180 T N -0.662 114.058 114.554 0.276 0.000 3.113 180 T HA 0.278 4.628 4.350 -0.000 0.000 0.263 180 T C 2.310 177.151 174.700 0.236 0.000 1.143 180 T CA 1.396 63.663 62.100 0.278 0.000 1.090 180 T CB -0.337 68.716 68.868 0.308 0.000 0.922 180 T HN 1.694 nan 8.240 nan 0.000 0.521 181 G N 1.249 110.156 108.800 0.179 0.000 2.535 181 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.218 181 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.218 181 G C 1.213 176.056 174.900 -0.096 0.000 1.122 181 G CA 0.407 45.530 45.100 0.039 0.000 0.769 181 G HN 0.560 nan 8.290 nan 0.000 0.549 182 I N 0.537 121.081 120.570 -0.042 0.000 2.676 182 I HA -0.005 4.165 4.170 -0.000 0.000 0.259 182 I C 2.667 178.667 176.117 -0.196 0.000 1.194 182 I CA 0.711 61.915 61.300 -0.160 0.000 1.473 182 I CB -0.076 37.682 38.000 -0.403 0.000 1.096 182 I HN 0.062 nan 8.210 nan 0.000 0.443 183 S N 1.973 117.607 115.700 -0.110 0.000 2.369 183 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 183 S C -0.424 173.947 174.600 -0.382 0.000 1.043 183 S CA 2.257 60.368 58.200 -0.149 0.000 1.074 183 S CB -1.630 61.561 63.200 -0.014 0.000 0.962 183 S HN 0.435 nan 8.310 nan 0.000 0.433 184 P HA -0.113 nan 4.420 nan 0.000 0.218 184 P C 0.799 177.337 177.300 -1.271 0.000 1.148 184 P CA 1.346 63.966 63.100 -0.800 0.000 0.822 184 P CB -0.264 31.048 31.700 -0.647 0.000 0.784 185 Y N -0.660 119.113 120.300 -0.878 0.000 2.314 185 Y HA -0.084 4.466 4.550 -0.000 0.000 0.293 185 Y C 2.562 178.099 175.900 -0.606 0.000 1.129 185 Y CA -0.191 57.337 58.100 -0.953 0.000 1.201 185 Y CB -0.579 37.468 38.460 -0.690 0.000 0.999 185 Y HN -0.165 nan 8.280 nan 0.000 0.541 186 I N -0.730 119.634 120.570 -0.343 0.000 2.315 186 I HA -0.270 3.899 4.170 -0.000 0.000 0.248 186 I C 2.564 178.503 176.117 -0.297 0.000 1.117 186 I CA 1.157 62.277 61.300 -0.301 0.000 1.404 186 I CB -1.338 36.362 38.000 -0.500 0.000 1.071 186 I HN 0.151 nan 8.210 nan 0.000 0.419 187 S N 0.787 116.263 115.700 -0.374 0.000 2.353 187 S HA -0.166 4.304 4.470 -0.000 0.000 0.222 187 S C 2.174 176.693 174.600 -0.135 0.000 1.035 187 S CA 1.438 59.489 58.200 -0.247 0.000 1.025 187 S CB -0.355 62.673 63.200 -0.286 0.000 0.902 187 S HN 0.361 nan 8.310 nan 0.000 0.440 188 F N 1.238 120.993 119.950 -0.326 0.000 2.065 188 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 188 F C 2.273 177.838 175.800 -0.392 0.000 1.112 188 F CA 0.909 58.653 58.000 -0.427 0.000 1.212 188 F CB -0.419 38.173 39.000 -0.679 0.000 0.975 188 F HN 0.201 nan 8.300 nan 0.000 0.476 189 L N 0.106 121.227 121.223 -0.169 0.000 2.079 189 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 189 L C 2.293 179.044 176.870 -0.199 0.000 1.081 189 L CA 1.475 56.141 54.840 -0.291 0.000 0.752 189 L CB -0.615 41.145 42.059 -0.498 0.000 0.896 189 L HN 0.125 nan 8.230 nan 0.000 0.433 190 K N -0.064 120.315 120.400 -0.036 0.000 2.148 190 K HA -0.206 4.113 4.320 -0.000 0.000 0.204 190 K C 2.144 178.827 176.600 0.138 0.000 1.050 190 K CA 1.146 57.544 56.287 0.185 0.000 0.942 190 K CB -0.017 32.566 32.500 0.139 0.000 0.724 190 K HN 0.216 nan 8.250 nan 0.000 0.446 191 K N 1.284 121.688 120.400 0.007 0.000 2.021 191 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 191 K C 2.038 178.558 176.600 -0.135 0.000 1.047 191 K CA 0.772 57.038 56.287 -0.036 0.000 0.943 191 K CB -0.013 32.451 32.500 -0.060 0.000 0.725 191 K HN -0.008 nan 8.250 nan 0.000 0.439 192 L N 0.064 121.085 121.223 -0.337 0.000 2.079 192 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 192 L C 1.646 178.150 176.870 -0.610 0.000 1.081 192 L CA 1.199 55.642 54.840 -0.660 0.000 0.752 192 L CB -0.202 41.129 42.059 -1.215 0.000 0.896 192 L HN 0.163 nan 8.230 nan 0.000 0.433 193 F N -0.624 119.204 119.950 -0.203 0.000 2.664 193 F HA 0.399 4.926 4.527 -0.000 0.000 0.303 193 F C 1.350 177.236 175.800 0.143 0.000 1.092 193 F CA -0.072 57.856 58.000 -0.120 0.000 1.305 193 F CB -0.353 38.513 39.000 -0.222 0.000 1.054 193 F HN 0.006 nan 8.300 nan 0.000 0.565 194 A N 0.155 123.118 122.820 0.238 0.000 2.610 194 A HA -0.337 3.983 4.320 -0.000 0.000 0.299 194 A C 0.185 177.965 177.584 0.327 0.000 1.487 194 A CA 0.186 52.362 52.037 0.232 0.000 0.743 194 A CB -2.944 16.161 19.000 0.175 0.000 1.070 194 A HN 0.455 nan 8.150 nan 0.000 0.439 195 Y N 0.555 121.034 120.300 0.298 0.000 2.610 195 Y HA 0.383 4.933 4.550 -0.000 0.000 0.332 195 Y C 0.503 176.474 175.900 0.117 0.000 1.201 195 Y CA 1.113 59.388 58.100 0.292 0.000 1.465 195 Y CB 0.561 39.249 38.460 0.380 0.000 1.283 195 Y HN 0.534 nan 8.280 nan 0.000 0.563 196 D N 5.903 125.972 120.400 -0.551 0.000 2.375 196 D HA 0.088 4.728 4.640 -0.000 0.000 0.241 196 D C 0.388 176.269 176.300 -0.698 0.000 1.361 196 D CA -0.494 53.242 54.000 -0.440 0.000 0.995 196 D CB 0.989 41.659 40.800 -0.216 0.000 1.312 196 D HN 0.709 nan 8.370 nan 0.000 0.576 197 K N 2.800 122.829 120.400 -0.619 0.000 2.113 197 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 197 K C 0.350 176.782 176.600 -0.280 0.000 1.047 197 K CA 0.946 56.970 56.287 -0.437 0.000 0.928 197 K CB 0.152 32.593 32.500 -0.099 0.000 0.716 197 K HN 0.308 nan 8.250 nan 0.000 0.446 198 N N 1.117 119.696 118.700 -0.202 0.000 2.322 198 N HA -0.025 4.715 4.740 -0.000 0.000 0.216 198 N C 0.099 175.497 175.510 -0.186 0.000 1.144 198 N CA 0.269 53.246 53.050 -0.123 0.000 0.830 198 N CB 0.353 38.804 38.487 -0.060 0.000 1.034 198 N HN 0.286 nan 8.380 nan 0.000 0.484 199 N N 0.201 118.687 118.700 -0.357 0.000 2.261 199 N HA 0.128 4.868 4.740 -0.000 0.000 0.241 199 N C 0.842 175.871 175.510 -0.802 0.000 1.374 199 N CA 0.033 52.711 53.050 -0.621 0.000 0.802 199 N CB 0.569 38.827 38.487 -0.382 0.000 1.339 199 N HN 0.060 nan 8.380 nan 0.000 0.498 200 L N 0.673 121.558 121.223 -0.563 0.000 2.349 200 L HA -0.144 4.196 4.340 -0.000 0.000 0.220 200 L C 1.722 178.572 176.870 -0.035 0.000 1.130 200 L CA 1.282 55.951 54.840 -0.286 0.000 0.791 200 L CB -0.577 41.309 42.059 -0.289 0.000 0.918 200 L HN 0.319 nan 8.230 nan 0.000 0.444 201 Y N -2.228 118.100 120.300 0.047 0.000 2.583 201 Y HA 0.173 4.723 4.550 -0.000 0.000 0.293 201 Y C 0.976 176.905 175.900 0.047 0.000 1.157 201 Y CA -0.644 57.486 58.100 0.049 0.000 1.315 201 Y CB -0.743 37.730 38.460 0.022 0.000 1.021 201 Y HN 0.104 nan 8.280 nan 0.000 0.536 202 N N 1.046 119.697 118.700 -0.081 0.000 2.459 202 N HA 0.315 5.055 4.740 -0.000 0.000 0.288 202 N C 0.424 175.972 175.510 0.063 0.000 1.186 202 N CA -0.603 52.453 53.050 0.011 0.000 0.917 202 N CB 1.577 40.044 38.487 -0.033 0.000 1.219 202 N HN 0.157 nan 8.380 nan 0.000 0.525 203 R N 0.796 121.362 120.500 0.109 0.000 2.024 203 R HA 0.138 4.477 4.340 -0.000 0.000 0.216 203 R C -0.096 176.356 176.300 0.254 0.000 1.259 203 R CA 0.146 56.371 56.100 0.208 0.000 1.001 203 R CB -0.281 30.134 30.300 0.192 0.000 0.881 203 R HN 0.496 nan 8.270 nan 0.000 0.459 204 N N -0.239 118.574 118.700 0.188 0.000 2.863 204 N HA -0.156 4.584 4.740 -0.000 0.000 0.245 204 N C -0.500 175.121 175.510 0.185 0.000 1.001 204 N CA 1.267 54.411 53.050 0.156 0.000 0.901 204 N CB -1.246 37.310 38.487 0.115 0.000 1.124 204 N HN 0.176 nan 8.380 nan 0.000 0.582 205 S N -0.021 115.837 115.700 0.263 0.000 2.475 205 S HA 0.405 4.875 4.470 -0.000 0.000 0.281 205 S C 0.811 175.521 174.600 0.184 0.000 1.198 205 S CA -0.510 57.832 58.200 0.238 0.000 1.063 205 S CB 0.518 63.908 63.200 0.316 0.000 0.972 205 S HN 0.179 nan 8.310 nan 0.000 0.486 206 N N 2.978 121.755 118.700 0.129 0.000 2.268 206 N HA 0.130 4.870 4.740 -0.000 0.000 0.204 206 N C -1.010 174.564 175.510 0.106 0.000 1.124 206 N CA 0.074 53.186 53.050 0.103 0.000 0.838 206 N CB 0.019 38.551 38.487 0.076 0.000 0.994 206 N HN 0.708 nan 8.380 nan 0.000 0.489 207 Y N 0.795 121.066 120.300 -0.049 0.000 2.330 207 Y HA 0.359 4.908 4.550 -0.000 0.000 0.336 207 Y C 0.683 176.555 175.900 -0.047 0.000 1.036 207 Y CA -0.441 57.592 58.100 -0.112 0.000 1.125 207 Y CB 1.097 39.375 38.460 -0.303 0.000 1.194 207 Y HN 0.001 nan 8.280 nan 0.000 0.469 208 T N 1.488 115.684 114.554 -0.596 0.000 3.231 208 T HA 0.379 4.729 4.350 -0.000 0.000 0.292 208 T C 0.647 175.005 174.700 -0.569 0.000 1.001 208 T CA -0.031 61.830 62.100 -0.398 0.000 0.920 208 T CB -0.304 68.474 68.868 -0.149 0.000 1.140 208 T HN 0.807 nan 8.240 nan 0.000 0.525 209 G N 0.750 108.738 108.800 -1.353 0.000 2.653 209 G HA2 0.443 4.403 3.960 -0.000 0.000 0.265 209 G HA3 0.443 4.403 3.960 -0.000 0.000 0.265 209 G C -1.336 173.478 174.900 -0.144 0.000 1.237 209 G CA -0.611 44.058 45.100 -0.718 0.000 0.946 209 G HN 0.413 nan 8.290 nan 0.000 0.522 210 Y N -0.476 119.791 120.300 -0.055 0.000 2.364 210 Y HA 0.649 5.198 4.550 -0.000 0.000 0.340 210 Y C -0.426 175.499 175.900 0.041 0.000 0.975 210 Y CA -1.278 56.823 58.100 0.001 0.000 1.089 210 Y CB 1.382 39.771 38.460 -0.118 0.000 1.192 210 Y HN 0.323 nan 8.280 nan 0.000 0.454 211 I N 5.572 125.843 120.570 -0.497 0.000 2.436 211 I HA 0.369 4.539 4.170 -0.000 0.000 0.289 211 I C -0.750 174.977 176.117 -0.650 0.000 1.010 211 I CA -0.606 60.437 61.300 -0.428 0.000 1.098 211 I CB 2.194 40.110 38.000 -0.140 0.000 1.266 211 I HN 0.571 nan 8.210 nan 0.000 0.434 212 T N 6.936 121.182 114.554 -0.512 0.000 2.792 212 T HA 0.606 4.956 4.350 -0.000 0.000 0.280 212 T C -0.247 174.269 174.700 -0.307 0.000 0.990 212 T CA -0.339 61.521 62.100 -0.399 0.000 0.960 212 T CB 1.140 69.877 68.868 -0.219 0.000 0.939 212 T HN 0.263 nan 8.240 nan 0.000 0.439 213 I N 3.526 123.898 120.570 -0.331 0.000 2.389 213 I HA 0.385 4.554 4.170 -0.000 0.000 0.288 213 I C -1.110 174.847 176.117 -0.267 0.000 0.999 213 I CA -1.016 60.171 61.300 -0.188 0.000 1.129 213 I CB 1.353 39.293 38.000 -0.100 0.000 1.288 213 I HN 0.604 nan 8.210 nan 0.000 0.444 214 Y N 6.066 126.451 120.300 0.142 0.000 2.342 214 Y HA 0.417 4.966 4.550 -0.000 0.000 0.338 214 Y C -0.599 175.455 175.900 0.257 0.000 0.965 214 Y CA -0.640 57.567 58.100 0.179 0.000 1.159 214 Y CB 1.102 39.657 38.460 0.159 0.000 1.157 214 Y HN 0.376 nan 8.280 nan 0.000 0.486 215 Y N 2.499 122.912 120.300 0.188 0.000 2.329 215 Y HA 0.654 5.203 4.550 -0.000 0.000 0.328 215 Y C -0.270 175.777 175.900 0.246 0.000 0.992 215 Y CA -2.094 56.142 58.100 0.227 0.000 1.151 215 Y CB 1.657 40.253 38.460 0.227 0.000 1.150 215 Y HN 0.687 nan 8.280 nan 0.000 0.450 216 G N 5.405 114.402 108.800 0.328 0.000 2.329 216 G HA2 0.562 4.522 3.960 -0.000 0.000 0.309 216 G HA3 0.562 4.522 3.960 -0.000 0.000 0.309 216 G C -1.009 173.914 174.900 0.038 0.000 1.110 216 G CA -0.257 44.937 45.100 0.156 0.000 0.923 216 G HN 0.755 nan 8.290 nan 0.000 0.430 217 V N 0.827 120.766 119.914 0.041 0.000 3.156 217 V HA 0.541 4.660 4.120 -0.000 0.000 0.310 217 V C 0.856 177.147 176.094 0.328 0.000 1.234 217 V CA -1.076 61.290 62.300 0.110 0.000 1.065 217 V CB 1.100 32.892 31.823 -0.052 0.000 1.088 217 V HN 0.571 nan 8.190 nan 0.000 0.451 218 Y N 1.914 122.326 120.300 0.187 0.000 2.153 218 Y HA 0.152 4.702 4.550 -0.000 0.000 0.289 218 Y C 0.984 177.037 175.900 0.255 0.000 1.127 218 Y CA 2.118 60.346 58.100 0.213 0.000 1.131 218 Y CB 0.194 38.722 38.460 0.112 0.000 0.995 218 Y HN 1.045 nan 8.280 nan 0.000 0.505 219 N N -1.955 116.808 118.700 0.105 0.000 3.243 219 N HA 0.113 4.853 4.740 -0.000 0.000 0.280 219 N C 0.117 175.283 175.510 -0.573 0.000 1.545 219 N CA -0.250 52.551 53.050 -0.414 0.000 0.854 219 N CB 0.325 38.562 38.487 -0.416 0.000 1.612 219 N HN 0.013 nan 8.380 nan 0.000 0.577 220 E N -0.746 118.941 120.200 -0.855 0.000 2.153 220 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 220 E C -0.080 176.380 176.600 -0.234 0.000 0.988 220 E CA 1.374 57.468 56.400 -0.510 0.000 0.811 220 E CB -0.134 29.311 29.700 -0.425 0.000 0.746 220 E HN 0.501 nan 8.360 nan 0.000 0.466 221 D N -0.563 119.716 120.400 -0.202 0.000 2.378 221 D HA 0.006 4.646 4.640 -0.000 0.000 0.227 221 D C 0.966 177.224 176.300 -0.071 0.000 1.012 221 D CA 0.476 54.405 54.000 -0.118 0.000 0.905 221 D CB 0.201 40.934 40.800 -0.113 0.000 0.895 221 D HN -0.046 nan 8.370 nan 0.000 0.532 222 S N -0.423 115.251 115.700 -0.044 0.000 2.524 222 S HA 0.209 4.679 4.470 -0.000 0.000 0.215 222 S C 0.926 175.547 174.600 0.035 0.000 0.986 222 S CA -0.402 57.805 58.200 0.011 0.000 0.911 222 S CB 0.759 64.010 63.200 0.086 0.000 0.805 222 S HN 0.195 nan 8.310 nan 0.000 0.501 223 I N 3.210 123.796 120.570 0.027 0.000 2.742 223 I HA -0.011 4.158 4.170 -0.000 0.000 0.287 223 I C -0.230 176.005 176.117 0.197 0.000 1.186 223 I CA 0.323 61.699 61.300 0.125 0.000 1.417 223 I CB 0.196 38.252 38.000 0.094 0.000 1.377 223 I HN 0.065 nan 8.210 nan 0.000 0.556 224 L N 8.111 129.548 121.223 0.356 0.000 2.305 224 L HA 0.199 4.538 4.340 -0.000 0.000 0.281 224 L C -0.311 176.725 176.870 0.277 0.000 1.085 224 L CA -0.610 54.342 54.840 0.187 0.000 0.813 224 L CB 0.128 42.308 42.059 0.201 0.000 1.157 224 L HN 0.594 nan 8.230 nan 0.000 0.436 225 Y N 1.059 121.431 120.300 0.120 0.000 3.790 225 Y HA -0.259 4.291 4.550 -0.000 0.000 0.226 225 Y C 1.196 177.162 175.900 0.111 0.000 1.257 225 Y CA 0.246 58.389 58.100 0.072 0.000 1.765 225 Y CB -1.741 36.755 38.460 0.059 0.000 1.552 225 Y HN 0.538 nan 8.280 nan 0.000 0.650 226 L N -0.277 121.067 121.223 0.202 0.000 2.042 226 L HA -0.291 4.049 4.340 -0.000 0.000 0.210 226 L C 1.934 178.893 176.870 0.148 0.000 1.076 226 L CA 2.116 57.068 54.840 0.187 0.000 0.749 226 L CB -0.148 41.972 42.059 0.103 0.000 0.893 226 L HN 0.456 nan 8.230 nan 0.000 0.432 227 N N 0.286 119.044 118.700 0.097 0.000 2.037 227 N HA -0.257 4.483 4.740 -0.000 0.000 0.196 227 N C 1.684 177.235 175.510 0.069 0.000 1.034 227 N CA 1.768 54.861 53.050 0.071 0.000 0.861 227 N CB -0.301 38.207 38.487 0.035 0.000 1.039 227 N HN 0.372 nan 8.380 nan 0.000 0.427 228 E N 0.602 120.826 120.200 0.041 0.000 2.047 228 E HA 0.013 4.363 4.350 -0.000 0.000 0.191 228 E C 2.241 178.852 176.600 0.018 0.000 0.987 228 E CA 0.434 56.759 56.400 -0.125 0.000 0.799 228 E CB -0.323 29.269 29.700 -0.179 0.000 0.752 228 E HN 0.281 nan 8.360 nan 0.000 0.449 229 L N 0.749 122.110 121.223 0.229 0.000 2.042 229 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 229 L C 2.298 179.325 176.870 0.261 0.000 1.076 229 L CA 1.437 56.476 54.840 0.332 0.000 0.749 229 L CB -0.398 41.884 42.059 0.373 0.000 0.893 229 L HN 0.186 nan 8.230 nan 0.000 0.432 230 E N -1.000 119.322 120.200 0.203 0.000 2.106 230 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 230 E C 1.990 178.656 176.600 0.111 0.000 0.984 230 E CA 1.210 57.704 56.400 0.156 0.000 0.806 230 E CB -0.123 29.657 29.700 0.133 0.000 0.750 230 E HN 0.451 nan 8.360 nan 0.000 0.458 231 Y N 0.541 120.809 120.300 -0.053 0.000 2.114 231 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 231 Y C 1.811 177.656 175.900 -0.091 0.000 1.143 231 Y CA 1.696 59.722 58.100 -0.123 0.000 1.135 231 Y CB -0.505 37.822 38.460 -0.222 0.000 0.980 231 Y HN -0.048 nan 8.280 nan 0.000 0.499 232 F N 0.498 120.501 119.950 0.089 0.000 2.161 232 F HA -0.282 4.245 4.527 -0.000 0.000 0.300 232 F C 2.754 178.478 175.800 -0.126 0.000 1.089 232 F CA 1.632 59.588 58.000 -0.073 0.000 1.282 232 F CB -0.577 38.384 39.000 -0.066 0.000 1.010 232 F HN 0.137 nan 8.300 nan 0.000 0.485 233 Q N 0.854 120.726 119.800 0.120 0.000 2.124 233 Q HA -0.250 4.090 4.340 -0.000 0.000 0.202 233 Q C 2.098 178.093 176.000 -0.009 0.000 0.977 233 Q CA 1.871 57.712 55.803 0.062 0.000 0.850 233 Q CB -0.046 28.746 28.738 0.091 0.000 0.901 233 Q HN 0.494 nan 8.270 nan 0.000 0.429 234 K N -1.584 118.769 120.400 -0.079 0.000 2.352 234 K HA 0.031 4.351 4.320 -0.000 0.000 0.194 234 K C 1.767 178.226 176.600 -0.236 0.000 1.038 234 K CA 0.272 56.489 56.287 -0.118 0.000 1.023 234 K CB 0.181 32.629 32.500 -0.087 0.000 0.840 234 K HN 0.053 nan 8.250 nan 0.000 0.519 235 M N 0.397 119.749 119.600 -0.413 0.000 2.248 235 M HA 0.058 4.538 4.480 -0.000 0.000 0.265 235 M C 0.093 175.979 176.300 -0.690 0.000 1.079 235 M CA 1.241 56.132 55.300 -0.682 0.000 1.150 235 M CB -0.010 31.927 32.600 -1.104 0.000 1.366 235 M HN 0.093 nan 8.290 nan 0.000 0.433 236 Y N -0.044 120.160 120.300 -0.161 0.000 2.553 236 Y HA 0.288 4.837 4.550 -0.000 0.000 0.369 236 Y C -1.594 174.290 175.900 -0.026 0.000 0.964 236 Y CA -2.022 56.031 58.100 -0.078 0.000 1.156 236 Y CB -0.303 38.059 38.460 -0.163 0.000 1.218 236 Y HN 0.176 nan 8.280 nan 0.000 0.630 237 P HA -0.075 nan 4.420 nan 0.000 0.230 237 P C 0.013 177.384 177.300 0.118 0.000 1.158 237 P CA 1.234 64.375 63.100 0.068 0.000 0.769 237 P CB 0.356 32.072 31.700 0.026 0.000 0.807 238 N N -0.657 118.135 118.700 0.153 0.000 2.280 238 N HA 0.074 4.814 4.740 -0.000 0.000 0.192 238 N C 0.856 176.535 175.510 0.281 0.000 1.109 238 N CA 0.036 53.187 53.050 0.168 0.000 0.855 238 N CB -0.089 38.465 38.487 0.112 0.000 0.974 238 N HN 0.186 nan 8.380 nan 0.000 0.482 239 N N -0.382 118.513 118.700 0.325 0.000 2.210 239 N HA 0.282 5.022 4.740 -0.000 0.000 0.203 239 N C -0.741 174.904 175.510 0.225 0.000 1.175 239 N CA 0.160 53.447 53.050 0.396 0.000 0.894 239 N CB 1.510 40.278 38.487 0.468 0.000 1.041 239 N HN 0.009 nan 8.380 nan 0.000 0.506 240 I N 0.537 121.180 120.570 0.122 0.000 2.533 240 I HA 0.323 4.493 4.170 -0.000 0.000 0.290 240 I C -1.210 174.851 176.117 -0.094 0.000 1.056 240 I CA -0.839 60.430 61.300 -0.051 0.000 1.057 240 I CB 2.079 40.084 38.000 0.008 0.000 1.240 240 I HN -0.059 nan 8.210 nan 0.000 0.423 241 N N 6.673 125.223 118.700 -0.250 0.000 2.352 241 N HA 0.595 5.335 4.740 -0.000 0.000 0.291 241 N C -1.603 173.661 175.510 -0.411 0.000 1.040 241 N CA -0.366 52.530 53.050 -0.257 0.000 0.864 241 N CB 1.762 40.149 38.487 -0.166 0.000 1.440 241 N HN 0.463 nan 8.380 nan 0.000 0.483 242 I N 2.983 123.269 120.570 -0.474 0.000 2.436 242 I HA 0.293 4.462 4.170 -0.000 0.000 0.289 242 I C -0.521 175.134 176.117 -0.771 0.000 1.010 242 I CA -0.793 60.172 61.300 -0.559 0.000 1.098 242 I CB 1.478 39.213 38.000 -0.441 0.000 1.266 242 I HN 0.391 nan 8.210 nan 0.000 0.434 243 H N 6.342 125.154 119.070 -0.430 0.000 2.595 243 H HA 0.340 4.896 4.556 -0.000 0.000 0.313 243 H C -1.229 173.950 175.328 -0.248 0.000 1.023 243 H CA -0.448 55.440 56.048 -0.266 0.000 1.218 243 H CB 1.000 30.680 29.762 -0.138 0.000 1.403 243 H HN 0.444 nan 8.280 nan 0.000 0.477 244 Y N 1.553 121.855 120.300 0.004 0.000 2.313 244 Y HA 0.274 4.824 4.550 -0.000 0.000 0.332 244 Y C 0.419 176.058 175.900 -0.436 0.000 1.071 244 Y CA -0.745 57.196 58.100 -0.265 0.000 1.169 244 Y CB 1.424 39.590 38.460 -0.489 0.000 1.192 244 Y HN 0.253 nan 8.280 nan 0.000 0.487 245 V N 5.168 124.949 119.914 -0.221 0.000 2.376 245 V HA 0.302 4.422 4.120 -0.000 0.000 0.287 245 V C -0.894 175.116 176.094 -0.139 0.000 1.015 245 V CA -0.977 61.248 62.300 -0.125 0.000 0.834 245 V CB 0.440 32.324 31.823 0.101 0.000 1.001 245 V HN 0.442 nan 8.190 nan 0.000 0.428 246 F N 2.692 122.706 119.950 0.107 0.000 2.415 246 F HA 0.378 4.905 4.527 -0.000 0.000 0.348 246 F C 1.539 177.282 175.800 -0.096 0.000 1.119 246 F CA -0.873 57.139 58.000 0.020 0.000 1.069 246 F CB 1.972 40.989 39.000 0.027 0.000 1.124 246 F HN 0.561 nan 8.300 nan 0.000 0.472 247 S N 2.282 118.070 115.700 0.147 0.000 2.489 247 S HA -0.185 4.285 4.470 -0.000 0.000 0.228 247 S C 1.843 176.359 174.600 -0.141 0.000 0.995 247 S CA 0.550 58.773 58.200 0.039 0.000 0.934 247 S CB -1.040 62.324 63.200 0.274 0.000 0.771 247 S HN 0.709 nan 8.310 nan 0.000 0.522 248 Y N 2.240 122.270 120.300 -0.448 0.000 2.333 248 Y HA 0.140 4.690 4.550 -0.000 0.000 0.290 248 Y C 1.734 177.514 175.900 -0.199 0.000 1.144 248 Y CA 0.992 58.757 58.100 -0.559 0.000 1.228 248 Y CB -0.611 37.313 38.460 -0.894 0.000 0.985 248 Y HN 0.089 nan 8.280 nan 0.000 0.542 249 K N -0.017 119.825 120.400 -0.930 0.000 2.442 249 K HA -0.111 4.208 4.320 -0.000 0.000 0.198 249 K C 1.045 177.467 176.600 -0.296 0.000 1.044 249 K CA 1.090 56.952 56.287 -0.709 0.000 0.948 249 K CB -0.034 32.116 32.500 -0.583 0.000 0.762 249 K HN 0.477 nan 8.250 nan 0.000 0.472 250 Q N -0.218 119.461 119.800 -0.200 0.000 2.179 250 Q HA 0.109 4.449 4.340 -0.000 0.000 0.213 250 Q C 0.481 176.454 176.000 -0.045 0.000 0.833 250 Q CA 0.010 55.746 55.803 -0.113 0.000 0.990 250 Q CB 0.526 29.193 28.738 -0.119 0.000 1.132 250 Q HN 0.179 nan 8.270 nan 0.000 0.493 251 N N 1.414 120.107 118.700 -0.011 0.000 2.334 251 N HA -0.109 4.631 4.740 -0.000 0.000 0.187 251 N C 0.626 176.161 175.510 0.040 0.000 1.016 251 N CA 0.982 54.066 53.050 0.057 0.000 0.879 251 N CB 0.246 38.801 38.487 0.113 0.000 0.965 251 N HN 0.351 nan 8.380 nan 0.000 0.438 255 T N -2.178 112.366 114.554 -0.016 0.000 2.864 255 T HA 0.740 5.090 4.350 -0.000 0.000 0.299 255 T C -0.321 174.356 174.700 -0.037 0.000 1.166 255 T CA -0.132 61.960 62.100 -0.014 0.000 1.007 255 T CB 1.746 70.615 68.868 0.001 0.000 1.219 255 T HN 0.245 nan 8.240 nan 0.000 0.506 256 S N 0.440 116.104 115.700 -0.061 0.000 2.654 256 S HA 0.763 5.233 4.470 -0.000 0.000 0.283 256 S C -1.385 173.119 174.600 -0.160 0.000 1.180 256 S CA -0.659 57.425 58.200 -0.195 0.000 1.021 256 S CB 0.579 63.623 63.200 -0.260 0.000 1.018 256 S HN 0.654 nan 8.310 nan 0.000 0.532 257 F N 2.499 122.147 119.950 -0.504 0.000 2.745 257 F HA 0.526 5.052 4.527 -0.000 0.000 0.343 257 F C -1.553 174.017 175.800 -0.385 0.000 1.196 257 F CA -0.521 57.281 58.000 -0.330 0.000 1.021 257 F CB 0.543 39.426 39.000 -0.195 0.000 1.297 257 F HN 0.523 nan 8.300 nan 0.000 0.486 258 Y N 3.198 123.297 120.300 -0.334 0.000 2.772 258 Y HA 0.380 4.930 4.550 -0.000 0.000 0.324 258 Y C 0.949 176.669 175.900 -0.300 0.000 1.169 258 Y CA -0.530 57.453 58.100 -0.196 0.000 1.198 258 Y CB 0.356 38.747 38.460 -0.115 0.000 1.402 258 Y HN 0.263 nan 8.280 nan 0.000 0.577 259 V N 0.702 120.665 119.914 0.081 0.000 2.343 259 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 259 V C 1.517 177.533 176.094 -0.130 0.000 1.051 259 V CA 2.282 64.590 62.300 0.013 0.000 1.036 259 V CB -0.291 31.604 31.823 0.120 0.000 0.654 259 V HN 0.911 nan 8.190 nan 0.000 0.451 260 Q N 0.026 119.749 119.800 -0.128 0.000 2.181 260 Q HA -0.196 4.144 4.340 -0.000 0.000 0.205 260 Q C 1.875 177.729 176.000 -0.243 0.000 0.980 260 Q CA 2.130 57.824 55.803 -0.182 0.000 0.862 260 Q CB -0.473 28.198 28.738 -0.112 0.000 0.905 260 Q HN 0.655 nan 8.270 nan 0.000 0.429 261 D N 0.112 120.278 120.400 -0.390 0.000 2.183 261 D HA -0.135 4.505 4.640 -0.000 0.000 0.203 261 D C 1.728 177.708 176.300 -0.532 0.000 0.969 261 D CA 1.039 54.687 54.000 -0.587 0.000 0.842 261 D CB 0.042 40.172 40.800 -1.117 0.000 0.957 261 D HN 0.272 nan 8.370 nan 0.000 0.484 262 E N 1.094 120.991 120.200 -0.504 0.000 2.072 262 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 262 E C 2.106 178.648 176.600 -0.098 0.000 0.985 262 E CA 0.608 56.990 56.400 -0.030 0.000 0.801 262 E CB -0.155 29.604 29.700 0.097 0.000 0.750 262 E HN 0.096 nan 8.360 nan 0.000 0.452 263 I N 0.266 120.662 120.570 -0.291 0.000 2.226 263 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 263 I C 2.123 178.055 176.117 -0.308 0.000 1.100 263 I CA 1.361 62.356 61.300 -0.509 0.000 1.374 263 I CB -1.194 36.347 38.000 -0.763 0.000 1.057 263 I HN 0.234 nan 8.210 nan 0.000 0.413 264 Y N 1.618 121.755 120.300 -0.271 0.000 2.293 264 Y HA -0.196 4.354 4.550 -0.000 0.000 0.291 264 Y C 2.706 178.568 175.900 -0.065 0.000 1.137 264 Y CA 1.667 59.672 58.100 -0.159 0.000 1.202 264 Y CB -0.094 38.288 38.460 -0.129 0.000 0.990 264 Y HN 0.042 nan 8.280 nan 0.000 0.537 265 K N 0.171 120.637 120.400 0.110 0.000 2.103 265 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 265 K C 1.562 178.174 176.600 0.020 0.000 1.048 265 K CA 1.241 57.597 56.287 0.115 0.000 0.930 265 K CB -0.069 32.551 32.500 0.201 0.000 0.716 265 K HN 0.100 nan 8.250 nan 0.000 0.444 266 R N 0.924 121.411 120.500 -0.023 0.000 2.831 266 R HA 0.037 4.377 4.340 -0.000 0.000 0.337 266 R C 1.153 177.442 176.300 -0.017 0.000 1.200 266 R CA -0.069 56.029 56.100 -0.003 0.000 1.088 266 R CB 0.246 30.565 30.300 0.032 0.000 1.397 266 R HN 0.194 nan 8.270 nan 0.000 0.581 267 K N -0.867 119.457 120.400 -0.126 0.000 2.032 267 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 267 K C 1.500 178.099 176.600 -0.002 0.000 1.048 267 K CA 2.149 58.338 56.287 -0.163 0.000 0.927 267 K CB -0.530 31.694 32.500 -0.459 0.000 0.712 267 K HN 0.091 nan 8.250 nan 0.000 0.441 268 T N -0.448 114.099 114.554 -0.012 0.000 2.821 268 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 268 T C 1.748 176.496 174.700 0.080 0.000 1.046 268 T CA 1.217 63.334 62.100 0.028 0.000 1.139 268 T CB -0.235 68.641 68.868 0.013 0.000 0.871 268 T HN 0.351 nan 8.240 nan 0.000 0.454 269 E N -0.143 120.118 120.200 0.101 0.000 2.358 269 E HA 0.097 4.446 4.350 -0.000 0.000 0.195 269 E C 1.528 178.244 176.600 0.193 0.000 1.010 269 E CA 0.264 56.743 56.400 0.132 0.000 0.856 269 E CB -0.162 29.612 29.700 0.123 0.000 0.795 269 E HN 0.602 nan 8.360 nan 0.000 0.504 270 F N 0.982 120.965 119.950 0.056 0.000 2.293 270 F HA 0.006 4.533 4.527 -0.000 0.000 0.297 270 F C 1.839 177.704 175.800 0.108 0.000 1.089 270 F CA 0.681 58.727 58.000 0.076 0.000 1.377 270 F CB 0.103 39.084 39.000 -0.033 0.000 1.051 270 F HN -0.110 nan 8.300 nan 0.000 0.511 271 L N 0.078 121.386 121.223 0.141 0.000 2.156 271 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 271 L C 2.194 179.116 176.870 0.087 0.000 1.095 271 L CA 1.170 56.065 54.840 0.091 0.000 0.770 271 L CB -0.774 41.343 42.059 0.095 0.000 0.914 271 L HN 0.207 nan 8.230 nan 0.000 0.439 272 N N 0.039 118.796 118.700 0.096 0.000 2.018 272 N HA -0.226 4.513 4.740 -0.000 0.000 0.196 272 N C 1.923 177.539 175.510 0.177 0.000 1.043 272 N CA 1.315 54.440 53.050 0.124 0.000 0.856 272 N CB -0.124 38.447 38.487 0.139 0.000 1.042 272 N HN 0.253 nan 8.380 nan 0.000 0.423 273 L N -0.121 121.179 121.223 0.128 0.000 1.994 273 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 273 L C 2.337 179.250 176.870 0.072 0.000 1.071 273 L CA 1.198 56.106 54.840 0.113 0.000 0.745 273 L CB -0.515 41.549 42.059 0.008 0.000 0.892 273 L HN 0.183 nan 8.230 nan 0.000 0.431 274 F N 0.902 120.729 119.950 -0.204 0.000 2.134 274 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 274 F C 2.401 178.148 175.800 -0.087 0.000 1.097 274 F CA 1.661 59.539 58.000 -0.202 0.000 1.264 274 F CB -0.131 38.678 39.000 -0.319 0.000 1.001 274 F HN 0.112 nan 8.300 nan 0.000 0.479 275 N N 0.166 118.878 118.700 0.019 0.000 2.258 275 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 275 N C 1.498 176.944 175.510 -0.105 0.000 1.029 275 N CA 1.127 54.145 53.050 -0.054 0.000 0.857 275 N CB -0.780 37.738 38.487 0.051 0.000 1.008 275 N HN 0.223 nan 8.380 nan 0.000 0.433 276 N N 0.528 119.192 118.700 -0.061 0.000 2.084 276 N HA -0.108 4.632 4.740 -0.000 0.000 0.190 276 N C 1.113 176.444 175.510 -0.298 0.000 1.030 276 N CA 1.090 54.030 53.050 -0.183 0.000 0.849 276 N CB -0.443 37.922 38.487 -0.204 0.000 1.012 276 N HN 0.367 nan 8.380 nan 0.000 0.423 277 Y N 0.240 120.469 120.300 -0.119 0.000 2.457 277 Y HA 0.205 4.754 4.550 -0.000 0.000 0.263 277 Y C 1.300 177.087 175.900 -0.189 0.000 1.164 277 Y CA 0.379 58.404 58.100 -0.125 0.000 1.274 277 Y CB -0.282 38.136 38.460 -0.071 0.000 1.097 277 Y HN 0.045 nan 8.280 nan 0.000 0.523 278 K N -0.437 119.868 120.400 -0.159 0.000 3.077 278 K HA -0.223 4.096 4.320 -0.000 0.000 0.264 278 K C 0.094 176.508 176.600 -0.310 0.000 1.008 278 K CA 0.773 56.885 56.287 -0.293 0.000 0.740 278 K CB -3.258 nan 32.500 nan 0.000 1.273 278 K HN 0.458 nan 8.250 nan 0.000 0.477 279 C N 2.177 121.299 119.300 -0.296 0.000 2.662 279 C HA 0.308 4.768 4.460 -0.000 0.000 0.420 279 C C 0.872 175.745 174.990 -0.196 0.000 1.314 279 C CA -0.794 58.091 59.018 -0.222 0.000 1.963 279 C CB 0.363 28.051 27.740 -0.086 0.000 2.686 279 C HN 0.678 nan 8.230 nan 0.000 0.609 280 E N 2.289 122.400 120.200 -0.147 0.000 2.290 280 E HA 0.189 4.539 4.350 -0.000 0.000 0.277 280 E C -0.445 176.357 176.600 0.336 0.000 1.035 280 E CA 0.091 56.557 56.400 0.110 0.000 0.873 280 E CB 0.954 30.806 29.700 0.254 0.000 1.029 280 E HN 0.588 nan 8.360 nan 0.000 0.419 281 L N 4.901 126.327 121.223 0.337 0.000 2.272 281 L HA 0.305 4.645 4.340 -0.000 0.000 0.289 281 L C -1.242 175.855 176.870 0.379 0.000 1.032 281 L CA -0.671 54.418 54.840 0.415 0.000 0.810 281 L CB 0.328 42.627 42.059 0.400 0.000 1.205 281 L HN 0.452 nan 8.230 nan 0.000 0.422 282 Y N 4.924 125.572 120.300 0.580 0.000 2.429 282 Y HA 0.547 5.097 4.550 -0.000 0.000 0.342 282 Y C -0.086 176.253 175.900 0.731 0.000 1.004 282 Y CA -0.571 57.951 58.100 0.703 0.000 1.075 282 Y CB 2.031 40.972 38.460 0.802 0.000 1.214 282 Y HN 0.351 nan 8.280 nan 0.000 0.455 283 I N 3.222 124.327 120.570 0.892 0.000 2.468 283 I HA 0.329 4.499 4.170 -0.000 0.000 0.285 283 I C -1.300 175.120 176.117 0.505 0.000 1.039 283 I CA -0.486 61.189 61.300 0.625 0.000 1.074 283 I CB 1.487 39.714 38.000 0.379 0.000 1.228 283 I HN 0.544 nan 8.210 nan 0.000 0.436 284 C N 5.846 125.393 119.300 0.412 0.000 2.346 284 C HA 0.959 5.419 4.460 -0.000 0.000 0.326 284 C C 0.481 175.453 174.990 -0.031 0.000 1.224 284 C CA 0.586 59.613 59.018 0.015 0.000 1.408 284 C CB -0.143 27.453 27.740 -0.240 0.000 2.089 284 C HN 1.102 nan 8.230 nan 0.000 0.456 285 G N 5.408 114.080 108.800 -0.214 0.000 2.366 285 G HA2 0.132 4.092 3.960 -0.000 0.000 0.190 285 G HA3 0.132 4.092 3.960 -0.000 0.000 0.190 285 G C -1.565 173.151 174.900 -0.306 0.000 1.299 285 G CA -0.790 44.119 45.100 -0.318 0.000 1.056 285 G HN 0.650 nan 8.290 nan 0.000 0.468 286 K N 1.193 121.476 120.400 -0.195 0.000 2.451 286 K HA 0.139 4.459 4.320 -0.000 0.000 0.280 286 K C 1.300 177.842 176.600 -0.096 0.000 1.020 286 K CA -0.008 56.186 56.287 -0.155 0.000 1.008 286 K CB 1.551 33.957 32.500 -0.157 0.000 0.917 286 K HN 0.717 nan 8.250 nan 0.000 0.478 287 K N 1.996 122.349 120.400 -0.079 0.000 2.113 287 K HA -0.177 4.142 4.320 -0.000 0.000 0.208 287 K C 1.418 178.000 176.600 -0.030 0.000 1.047 287 K CA 1.625 57.892 56.287 -0.033 0.000 0.928 287 K CB 0.158 32.639 32.500 -0.031 0.000 0.716 287 K HN 0.453 nan 8.250 nan 0.000 0.446 288 S N 1.224 116.873 115.700 -0.085 0.000 2.370 288 S HA -0.139 4.331 4.470 -0.000 0.000 0.226 288 S C 1.805 176.388 174.600 -0.029 0.000 1.033 288 S CA 1.467 59.602 58.200 -0.107 0.000 1.011 288 S CB -0.340 62.775 63.200 -0.142 0.000 0.852 288 S HN 0.311 nan 8.310 nan 0.000 0.457 289 I N 1.445 122.000 120.570 -0.024 0.000 2.182 289 I HA -0.352 3.817 4.170 -0.000 0.000 0.248 289 I C 2.726 178.876 176.117 0.055 0.000 1.073 289 I CA 1.504 62.808 61.300 0.006 0.000 1.335 289 I CB -0.423 37.593 38.000 0.027 0.000 1.031 289 I HN 0.256 nan 8.210 nan 0.000 0.420 290 R N 0.104 120.668 120.500 0.108 0.000 2.083 290 R HA -0.227 4.113 4.340 -0.000 0.000 0.237 290 R C 2.480 178.880 176.300 0.166 0.000 1.137 290 R CA 2.017 58.204 56.100 0.146 0.000 0.951 290 R CB -0.379 30.030 30.300 0.182 0.000 0.851 290 R HN 0.264 nan 8.270 nan 0.000 0.434 291 Y N 0.707 120.997 120.300 -0.018 0.000 2.097 291 Y HA -0.249 4.301 4.550 -0.000 0.000 0.282 291 Y C 2.480 178.364 175.900 -0.026 0.000 1.152 291 Y CA 1.828 59.916 58.100 -0.021 0.000 1.136 291 Y CB -0.396 38.048 38.460 -0.026 0.000 0.975 291 Y HN 0.044 nan 8.280 nan 0.000 0.498 292 K N -0.482 119.992 120.400 0.124 0.000 2.211 292 K HA -0.080 4.240 4.320 -0.000 0.000 0.203 292 K C 1.851 178.467 176.600 0.027 0.000 1.050 292 K CA 0.965 57.280 56.287 0.047 0.000 0.945 292 K CB -0.083 32.406 32.500 -0.018 0.000 0.732 292 K HN 0.126 nan 8.250 nan 0.000 0.451 293 V N 0.854 120.755 119.914 -0.023 0.000 2.446 293 V HA -0.169 3.951 4.120 -0.000 0.000 0.244 293 V C 2.235 178.304 176.094 -0.042 0.000 1.039 293 V CA 1.107 63.349 62.300 -0.097 0.000 1.045 293 V CB -0.168 31.588 31.823 -0.111 0.000 0.681 293 V HN 0.360 nan 8.190 nan 0.000 0.459 294 M N -0.495 119.090 119.600 -0.026 0.000 2.296 294 M HA -0.112 4.368 4.480 -0.000 0.000 0.265 294 M C 1.849 178.117 176.300 -0.054 0.000 1.064 294 M CA 1.342 56.610 55.300 -0.054 0.000 1.109 294 M CB -1.067 31.488 32.600 -0.075 0.000 1.396 294 M HN 0.335 nan 8.290 nan 0.000 0.430 295 D N 0.638 121.022 120.400 -0.027 0.000 2.144 295 D HA -0.040 4.600 4.640 -0.000 0.000 0.200 295 D C 2.020 178.334 176.300 0.025 0.000 0.978 295 D CA 1.040 55.041 54.000 0.001 0.000 0.833 295 D CB -0.017 40.808 40.800 0.041 0.000 0.961 295 D HN 0.380 nan 8.370 nan 0.000 0.470 296 I N 0.446 121.032 120.570 0.026 0.000 2.546 296 I HA -0.169 4.001 4.170 -0.000 0.000 0.255 296 I C 2.178 178.292 176.117 -0.005 0.000 1.163 296 I CA 0.505 61.808 61.300 0.004 0.000 1.457 296 I CB -0.022 37.956 38.000 -0.037 0.000 1.092 296 I HN -0.024 nan 8.210 nan 0.000 0.434 297 L N 0.151 121.349 121.223 -0.040 0.000 2.270 297 L HA 0.014 4.354 4.340 -0.000 0.000 0.210 297 L C 1.257 178.095 176.870 -0.054 0.000 1.104 297 L CA 0.699 55.477 54.840 -0.103 0.000 0.804 297 L CB -0.350 41.562 42.059 -0.246 0.000 0.937 297 L HN 0.155 nan 8.230 nan 0.000 0.450 305 E N -1.912 118.301 120.200 0.022 0.000 3.085 305 E HA -0.024 4.326 4.350 -0.000 0.000 0.336 305 E C -0.482 176.128 176.600 0.016 0.000 1.475 305 E CA -0.835 55.574 56.400 0.015 0.000 1.494 305 E CB 0.044 29.754 29.700 0.016 0.000 1.449 305 E HN -0.102 nan 8.360 nan 0.000 0.401 306 K N 0.920 121.324 120.400 0.006 0.000 2.643 306 K HA 0.053 4.373 4.320 -0.000 0.000 0.193 306 K C 0.945 177.550 176.600 0.007 0.000 1.027 306 K CA 0.987 57.274 56.287 -0.000 0.000 1.033 306 K CB -0.310 32.184 32.500 -0.009 0.000 0.827 306 K HN 0.372 nan 8.250 nan 0.000 0.500 307 K N 0.255 120.676 120.400 0.034 0.000 2.442 307 K HA -0.161 4.159 4.320 -0.000 0.000 0.200 307 K C 1.188 177.838 176.600 0.083 0.000 1.045 307 K CA 0.986 57.320 56.287 0.078 0.000 0.937 307 K CB -0.007 32.600 32.500 0.178 0.000 0.757 307 K HN 0.255 nan 8.250 nan 0.000 0.474 308 K N 0.911 121.329 120.400 0.030 0.000 2.281 308 K HA -0.149 4.171 4.320 -0.000 0.000 0.203 308 K C 1.588 178.148 176.600 -0.067 0.000 1.046 308 K CA 1.090 57.371 56.287 -0.010 0.000 0.938 308 K CB 0.005 32.494 32.500 -0.019 0.000 0.737 308 K HN 0.097 nan 8.250 nan 0.000 0.458 309 K N 0.307 120.674 120.400 -0.055 0.000 2.360 309 K HA -0.069 4.250 4.320 -0.000 0.000 0.201 309 K C 1.589 178.102 176.600 -0.145 0.000 1.046 309 K CA 0.851 57.086 56.287 -0.088 0.000 0.945 309 K CB 0.128 32.603 32.500 -0.043 0.000 0.750 309 K HN 0.058 nan 8.250 nan 0.000 0.464 310 R N 0.088 120.533 120.500 -0.093 0.000 2.334 310 R HA 0.136 4.476 4.340 -0.000 0.000 0.216 310 R C -0.526 175.727 176.300 -0.078 0.000 0.905 310 R CA 0.075 56.144 56.100 -0.052 0.000 1.064 310 R CB 0.843 31.142 30.300 -0.002 0.000 1.046 310 R HN -0.093 nan 8.270 nan 0.000 0.508 311 V N 2.065 121.840 119.914 -0.232 0.000 2.448 311 V HA 0.288 4.408 4.120 -0.000 0.000 0.295 311 V C -0.374 175.486 176.094 -0.390 0.000 1.025 311 V CA -0.766 61.437 62.300 -0.161 0.000 0.859 311 V CB 1.746 33.563 31.823 -0.009 0.000 0.988 311 V HN 0.211 nan 8.190 nan 0.000 0.431 312 H N 3.517 122.576 119.070 -0.018 0.000 2.600 312 H HA 0.730 5.286 4.556 -0.000 0.000 0.357 312 H C -0.789 174.800 175.328 0.435 0.000 1.106 312 H CA -0.589 55.525 56.048 0.110 0.000 1.193 312 H CB 2.556 32.191 29.762 -0.213 0.000 1.594 312 H HN 0.577 nan 8.280 nan 0.000 0.526 313 V N 0.305 120.558 119.914 0.565 0.000 2.760 313 V HA 0.553 4.673 4.120 -0.000 0.000 0.309 313 V C -0.666 175.588 176.094 0.267 0.000 1.077 313 V CA -0.734 61.833 62.300 0.445 0.000 0.910 313 V CB 2.609 34.583 31.823 0.252 0.000 1.008 313 V HN 0.909 nan 8.190 nan 0.000 0.424 314 E N 3.284 123.458 120.200 -0.043 0.000 2.343 314 E HA 0.612 4.962 4.350 -0.000 0.000 0.260 314 E C -1.277 175.266 176.600 -0.093 0.000 0.908 314 E CA -0.629 55.661 56.400 -0.182 0.000 0.814 314 E CB 2.095 31.404 29.700 -0.652 0.000 1.302 314 E HN 1.174 nan 8.360 nan 0.000 0.408 315 V N 1.976 121.899 119.914 0.014 0.000 2.555 315 V HA 0.849 4.968 4.120 -0.000 0.000 0.302 315 V C -0.882 175.256 176.094 0.073 0.000 1.038 315 V CA -0.457 61.826 62.300 -0.028 0.000 0.887 315 V CB 0.601 32.416 31.823 -0.014 0.000 0.991 315 V HN 0.646 nan 8.190 nan 0.000 0.434 316 Y N 0.000 120.276 120.300 -0.040 0.000 2.660 316 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 316 Y CA 0.000 58.078 58.100 -0.037 0.000 1.940 316 Y CB 0.000 38.423 38.460 -0.062 0.000 1.050 316 Y HN 0.000 nan 8.280 nan 0.000 0.758