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 2axu_1_I DATA FIRST_RESID 2 DATA SEQUENCE FKIGSVLKQI RQELNYHQID LYSGIXSKSV YIKVEADSRP ISVEELSKFS DATA SEQUENCE ERLGVNFFEI LNRAGXNXXS VNETGKEKLL ISKIFTNPDL FDKNFQRIEP DATA SEQUENCE KRLTSLQYFS IYLGYISIAH HYNIEVPTFN KTITSDLKHL YDKRTTFFGI DATA SEQUENCE DYEIVSNLLN VLPYEEVSSI IKPXYPIVDS FGKDYDLTIQ TVLKNALTIS DATA SEQUENCE IXNRNLKEAQ YYINQFEHLK TIKNISINGY YDLEINYLKQ IYQFLTDKNI DATA SEQUENCE DSYLNAVNII NIFKIIGKED IHRSLVEELT KISAKEKFTP PKEVTMYYEN DATA SEQUENCE YV 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.802 175.800 0.003 0.000 0.967 2 F CA 0.000 58.002 58.000 0.003 0.000 1.383 2 F CB 0.000 39.001 39.000 0.001 0.000 1.145 3 K N 1.475 121.912 120.400 0.062 0.000 3.174 3 K HA 0.341 4.657 4.320 -0.006 0.000 0.207 3 K C 0.190 176.780 176.600 -0.016 0.000 1.190 3 K CA -0.231 56.014 56.287 -0.069 0.000 1.054 3 K CB 0.236 32.652 32.500 -0.140 0.000 1.154 3 K HN 0.141 nan 8.250 nan 0.000 0.495 4 I N 1.577 122.163 120.570 0.026 0.000 2.399 4 I HA -0.221 3.945 4.170 -0.006 0.000 0.254 4 I C 2.316 178.429 176.117 -0.007 0.000 1.146 4 I CA 1.600 62.916 61.300 0.026 0.000 1.412 4 I CB -0.617 37.421 38.000 0.064 0.000 1.076 4 I HN 0.694 nan 8.210 nan 0.000 0.432 5 G N 0.426 109.206 108.800 -0.033 0.000 2.587 5 G HA2 -0.318 3.638 3.960 -0.006 0.000 0.217 5 G HA3 -0.318 3.638 3.960 -0.006 0.000 0.217 5 G C 1.786 176.630 174.900 -0.093 0.000 1.240 5 G CA 1.533 46.585 45.100 -0.081 0.000 0.794 5 G HN 0.522 nan 8.290 nan 0.000 0.580 6 S N 0.118 115.771 115.700 -0.078 0.000 2.419 6 S HA -0.079 4.388 4.470 -0.006 0.000 0.233 6 S C 2.245 176.815 174.600 -0.049 0.000 1.016 6 S CA 1.439 59.598 58.200 -0.068 0.000 0.974 6 S CB -0.342 62.821 63.200 -0.062 0.000 0.786 6 S HN 0.141 nan 8.310 nan 0.000 0.492 7 V N 1.948 121.841 119.914 -0.036 0.000 2.379 7 V HA -0.059 4.057 4.120 -0.006 0.000 0.245 7 V C 2.523 178.610 176.094 -0.012 0.000 1.044 7 V CA 1.491 63.780 62.300 -0.017 0.000 1.036 7 V CB -0.840 30.980 31.823 -0.005 0.000 0.664 7 V HN 0.445 nan 8.190 nan 0.000 0.453 8 L N -0.049 121.160 121.223 -0.023 0.000 2.017 8 L HA -0.212 4.124 4.340 -0.006 0.000 0.208 8 L C 2.621 179.475 176.870 -0.027 0.000 1.073 8 L CA 1.974 56.802 54.840 -0.020 0.000 0.745 8 L CB -0.571 41.441 42.059 -0.077 0.000 0.894 8 L HN 0.311 nan 8.230 nan 0.000 0.432 9 K N -0.341 120.020 120.400 -0.064 0.000 2.147 9 K HA -0.234 4.083 4.320 -0.006 0.000 0.205 9 K C 2.230 178.814 176.600 -0.026 0.000 1.049 9 K CA 1.179 57.434 56.287 -0.054 0.000 0.936 9 K CB 0.003 32.453 32.500 -0.083 0.000 0.722 9 K HN 0.241 nan 8.250 nan 0.000 0.446 10 Q N 0.980 120.765 119.800 -0.025 0.000 2.049 10 Q HA -0.134 4.202 4.340 -0.006 0.000 0.198 10 Q C 2.000 177.992 176.000 -0.013 0.000 0.971 10 Q CA 1.415 57.206 55.803 -0.021 0.000 0.833 10 Q CB -0.049 28.677 28.738 -0.019 0.000 0.896 10 Q HN 0.431 nan 8.270 nan 0.000 0.434 11 I N 0.398 120.970 120.570 0.003 0.000 2.252 11 I HA -0.241 3.926 4.170 -0.006 0.000 0.245 11 I C 2.818 178.950 176.117 0.025 0.000 1.102 11 I CA 1.077 62.387 61.300 0.017 0.000 1.385 11 I CB -0.418 37.610 38.000 0.047 0.000 1.064 11 I HN 0.186 nan 8.210 nan 0.000 0.414 12 R N 1.182 121.713 120.500 0.052 0.000 2.081 12 R HA -0.204 4.132 4.340 -0.006 0.000 0.235 12 R C 2.175 178.473 176.300 -0.003 0.000 1.131 12 R CA 1.638 57.796 56.100 0.096 0.000 0.960 12 R CB -0.072 30.293 30.300 0.108 0.000 0.856 12 R HN 0.449 nan 8.270 nan 0.000 0.436 13 Q N -0.574 119.205 119.800 -0.034 0.000 2.311 13 Q HA -0.130 4.206 4.340 -0.006 0.000 0.203 13 Q C 1.673 177.612 176.000 -0.103 0.000 0.954 13 Q CA 0.999 56.757 55.803 -0.076 0.000 0.885 13 Q CB 0.211 28.919 28.738 -0.050 0.000 0.963 13 Q HN 0.267 nan 8.270 nan 0.000 0.471 14 E N 1.372 121.519 120.200 -0.089 0.000 2.072 14 E HA -0.115 4.232 4.350 -0.006 0.000 0.191 14 E C 1.182 177.689 176.600 -0.156 0.000 0.985 14 E CA 1.061 57.404 56.400 -0.095 0.000 0.801 14 E CB -0.014 29.648 29.700 -0.063 0.000 0.750 14 E HN 0.297 nan 8.360 nan 0.000 0.452 15 L N 0.495 121.578 121.223 -0.234 0.000 2.653 15 L HA 0.241 4.578 4.340 -0.006 0.000 0.232 15 L C -0.148 176.355 176.870 -0.612 0.000 1.169 15 L CA -0.037 54.548 54.840 -0.425 0.000 0.951 15 L CB -0.777 40.964 42.059 -0.531 0.000 1.181 15 L HN 0.083 nan 8.230 nan 0.000 0.460 16 N N -0.657 117.817 118.700 -0.377 0.000 2.727 16 N HA -0.233 4.503 4.740 -0.006 0.000 0.249 16 N C -0.811 174.491 175.510 -0.346 0.000 1.048 16 N CA 0.758 53.612 53.050 -0.326 0.000 0.714 16 N CB -1.181 37.160 38.487 -0.244 0.000 0.959 16 N HN 0.259 nan 8.380 nan 0.000 0.544 17 Y N -0.178 119.997 120.300 -0.207 0.000 2.432 17 Y HA 0.465 5.010 4.550 -0.007 0.000 0.322 17 Y C 1.250 176.962 175.900 -0.314 0.000 1.246 17 Y CA -0.600 57.376 58.100 -0.206 0.000 1.268 17 Y CB 0.837 39.238 38.460 -0.098 0.000 1.276 17 Y HN 0.128 nan 8.280 nan 0.000 0.499 18 H N 0.905 120.040 119.070 0.107 0.000 2.499 18 H HA 0.196 4.748 4.556 -0.006 0.000 0.340 18 H C 0.508 175.756 175.328 -0.133 0.000 1.148 18 H CA -0.387 55.657 56.048 -0.007 0.000 1.215 18 H CB 1.769 31.514 29.762 -0.028 0.000 1.529 18 H HN 0.744 nan 8.280 nan 0.000 0.510 19 Q N 1.194 120.996 119.800 0.003 0.000 2.197 19 Q HA -0.190 4.146 4.340 -0.006 0.000 0.211 19 Q C 1.723 177.125 176.000 -0.998 0.000 0.993 19 Q CA 1.756 57.436 55.803 -0.205 0.000 0.883 19 Q CB -0.075 28.723 28.738 0.101 0.000 0.916 19 Q HN 0.510 nan 8.270 nan 0.000 0.418 20 I N 1.409 121.473 120.570 -0.844 0.000 2.208 20 I HA -0.280 3.887 4.170 -0.006 0.000 0.245 20 I C 1.706 177.468 176.117 -0.592 0.000 1.097 20 I CA 1.535 62.255 61.300 -0.968 0.000 1.363 20 I CB -0.549 37.317 38.000 -0.224 0.000 1.051 20 I HN 0.114 nan 8.210 nan 0.000 0.413 21 D N 0.079 120.275 120.400 -0.339 0.000 2.264 21 D HA -0.091 4.545 4.640 -0.006 0.000 0.208 21 D C 2.150 178.274 176.300 -0.294 0.000 0.966 21 D CA 0.894 54.746 54.000 -0.248 0.000 0.864 21 D CB 0.159 40.837 40.800 -0.203 0.000 0.933 21 D HN 0.239 nan 8.370 nan 0.000 0.499 22 L N 0.043 121.013 121.223 -0.422 0.000 2.189 22 L HA -0.045 4.292 4.340 -0.006 0.000 0.199 22 L C 2.448 179.190 176.870 -0.213 0.000 1.074 22 L CA 0.939 55.569 54.840 -0.349 0.000 0.783 22 L CB -1.171 40.533 42.059 -0.591 0.000 0.955 22 L HN 0.194 nan 8.230 nan 0.000 0.460 23 Y N -0.048 119.970 120.300 -0.471 0.000 2.516 23 Y HA 0.069 4.615 4.550 -0.006 0.000 0.291 23 Y C 1.535 177.395 175.900 -0.068 0.000 1.131 23 Y CA -0.144 57.822 58.100 -0.224 0.000 1.281 23 Y CB -0.709 37.596 38.460 -0.258 0.000 1.013 23 Y HN 0.180 nan 8.280 nan 0.000 0.554 24 S N 1.163 117.106 115.700 0.405 0.000 2.555 24 S HA 0.328 4.795 4.470 -0.006 0.000 0.293 24 S C 1.211 175.873 174.600 0.104 0.000 1.248 24 S CA 0.171 58.527 58.200 0.260 0.000 1.096 24 S CB 0.286 63.564 63.200 0.130 0.000 0.881 24 S HN 1.140 nan 8.310 nan 0.000 0.498 25 G N 2.965 111.808 108.800 0.072 0.000 2.199 25 G HA2 -0.222 3.734 3.960 -0.006 0.000 0.254 25 G HA3 -0.222 3.734 3.960 -0.006 0.000 0.254 25 G C 0.050 174.953 174.900 0.005 0.000 0.982 25 G CA 0.243 45.356 45.100 0.022 0.000 0.632 25 G HN 0.769 nan 8.290 nan 0.000 0.529 29 K N 1.131 121.223 120.400 -0.513 0.000 2.001 29 K HA -0.106 4.210 4.320 -0.006 0.000 0.208 29 K C 2.138 178.736 176.600 -0.003 0.000 1.048 29 K CA 2.251 58.313 56.287 -0.375 0.000 0.932 29 K CB -0.735 31.638 32.500 -0.212 0.000 0.715 29 K HN 0.762 nan 8.250 nan 0.000 0.437 30 S N 0.202 115.888 115.700 -0.024 0.000 2.407 30 S HA -0.149 4.317 4.470 -0.006 0.000 0.235 30 S C 1.964 176.590 174.600 0.043 0.000 1.036 30 S CA 1.647 59.858 58.200 0.018 0.000 1.013 30 S CB -0.670 62.531 63.200 0.000 0.000 0.820 30 S HN 0.180 nan 8.310 nan 0.000 0.476 31 V N 0.100 120.047 119.914 0.056 0.000 2.446 31 V HA -0.008 4.109 4.120 -0.006 0.000 0.244 31 V C 2.141 178.330 176.094 0.159 0.000 1.039 31 V CA 1.475 63.831 62.300 0.093 0.000 1.045 31 V CB -1.000 30.881 31.823 0.096 0.000 0.681 31 V HN 0.593 nan 8.190 nan 0.000 0.459 32 Y N 0.273 120.637 120.300 0.107 0.000 2.333 32 Y HA -0.197 4.349 4.550 -0.006 0.000 0.290 32 Y C 2.353 178.312 175.900 0.097 0.000 1.144 32 Y CA 1.224 59.421 58.100 0.160 0.000 1.228 32 Y CB 0.131 38.797 38.460 0.343 0.000 0.985 32 Y HN 0.112 nan 8.280 nan 0.000 0.542 33 I N 0.621 121.238 120.570 0.079 0.000 2.179 33 I HA -0.301 3.865 4.170 -0.006 0.000 0.242 33 I C 2.082 178.147 176.117 -0.086 0.000 1.088 33 I CA 1.642 62.932 61.300 -0.017 0.000 1.357 33 I CB -1.086 36.941 38.000 0.046 0.000 1.051 33 I HN 0.273 nan 8.210 nan 0.000 0.409 34 K N 0.332 120.709 120.400 -0.038 0.000 2.211 34 K HA -0.086 4.230 4.320 -0.006 0.000 0.203 34 K C 2.111 178.666 176.600 -0.074 0.000 1.050 34 K CA 0.849 57.113 56.287 -0.039 0.000 0.945 34 K CB -0.026 32.474 32.500 0.001 0.000 0.732 34 K HN 0.175 nan 8.250 nan 0.000 0.451 35 V N 1.944 121.788 119.914 -0.117 0.000 2.261 35 V HA -0.231 3.885 4.120 -0.006 0.000 0.246 35 V C 1.890 177.845 176.094 -0.232 0.000 1.047 35 V CA 1.802 64.014 62.300 -0.145 0.000 1.015 35 V CB -0.415 31.307 31.823 -0.168 0.000 0.642 35 V HN 0.339 nan 8.190 nan 0.000 0.446 36 E N 0.484 120.449 120.200 -0.391 0.000 2.347 36 E HA -0.030 4.317 4.350 -0.006 0.000 0.196 36 E C 2.063 178.557 176.600 -0.178 0.000 1.008 36 E CA 0.977 57.187 56.400 -0.316 0.000 0.852 36 E CB -0.182 29.286 29.700 -0.388 0.000 0.783 36 E HN 0.604 nan 8.360 nan 0.000 0.505 37 A N 1.183 123.916 122.820 -0.145 0.000 2.169 37 A HA -0.055 4.262 4.320 -0.006 0.000 0.212 37 A C 0.212 177.747 177.584 -0.081 0.000 1.153 37 A CA 0.319 52.300 52.037 -0.094 0.000 0.756 37 A CB 0.244 19.202 19.000 -0.071 0.000 0.813 37 A HN 0.073 nan 8.150 nan 0.000 0.471 38 D N -0.971 119.380 120.400 -0.082 0.000 2.988 38 D HA -0.116 4.521 4.640 -0.006 0.000 0.221 38 D C 0.274 176.546 176.300 -0.047 0.000 1.122 38 D CA 1.299 55.258 54.000 -0.068 0.000 0.821 38 D CB -1.698 39.045 40.800 -0.094 0.000 1.098 38 D HN 0.634 nan 8.370 nan 0.000 0.433 39 S N -0.431 115.250 115.700 -0.032 0.000 2.474 39 S HA 0.538 5.005 4.470 -0.006 0.000 0.224 39 S C -0.049 174.554 174.600 0.005 0.000 1.209 39 S CA -0.768 57.424 58.200 -0.014 0.000 1.212 39 S CB 1.266 64.456 63.200 -0.017 0.000 1.137 39 S HN 0.277 nan 8.310 nan 0.000 0.446 40 R N 0.637 121.148 120.500 0.018 0.000 2.943 40 R HA 0.292 4.629 4.340 -0.006 0.000 0.276 40 R C -3.557 172.780 176.300 0.061 0.000 1.076 40 R CA -0.375 55.749 56.100 0.040 0.000 0.899 40 R CB -0.787 29.538 30.300 0.042 0.000 1.424 40 R HN 0.215 nan 8.270 nan 0.000 0.344 41 P HA -0.019 nan 4.420 nan 0.000 0.261 41 P C -0.231 177.133 177.300 0.107 0.000 1.165 41 P CA 0.127 63.279 63.100 0.087 0.000 0.759 41 P CB 0.406 32.155 31.700 0.081 0.000 0.772 42 I N 2.014 122.662 120.570 0.131 0.000 2.428 42 I HA 0.267 4.433 4.170 -0.006 0.000 0.296 42 I C 0.333 176.542 176.117 0.154 0.000 0.985 42 I CA -0.497 60.907 61.300 0.173 0.000 1.260 42 I CB 1.168 39.307 38.000 0.231 0.000 1.389 42 I HN 0.396 nan 8.210 nan 0.000 0.484 43 S N 5.202 120.986 115.700 0.140 0.000 2.616 43 S HA 0.249 4.716 4.470 -0.006 0.000 0.277 43 S C 1.012 175.696 174.600 0.140 0.000 1.234 43 S CA -0.806 57.462 58.200 0.113 0.000 1.028 43 S CB 1.852 65.094 63.200 0.071 0.000 0.988 43 S HN 0.549 nan 8.310 nan 0.000 0.522 44 V N 1.993 121.996 119.914 0.149 0.000 2.278 44 V HA -0.219 3.898 4.120 -0.006 0.000 0.251 44 V C 2.764 178.919 176.094 0.102 0.000 1.062 44 V CA 2.593 65.018 62.300 0.208 0.000 1.038 44 V CB -1.159 30.770 31.823 0.176 0.000 0.646 44 V HN 1.072 nan 8.190 nan 0.000 0.447 45 E N -0.532 119.680 120.200 0.019 0.000 2.204 45 E HA -0.231 4.116 4.350 -0.006 0.000 0.195 45 E C 2.148 178.694 176.600 -0.090 0.000 0.990 45 E CA 1.358 57.724 56.400 -0.057 0.000 0.821 45 E CB 0.013 29.682 29.700 -0.051 0.000 0.750 45 E HN 0.731 nan 8.360 nan 0.000 0.477 46 E N -0.031 120.132 120.200 -0.061 0.000 2.033 46 E HA -0.152 4.195 4.350 -0.006 0.000 0.189 46 E C 2.100 178.577 176.600 -0.204 0.000 0.979 46 E CA 0.612 56.883 56.400 -0.215 0.000 0.802 46 E CB -0.127 29.510 29.700 -0.105 0.000 0.763 46 E HN 0.171 nan 8.360 nan 0.000 0.449 47 L N 1.334 122.651 121.223 0.156 0.000 2.129 47 L HA -0.210 4.126 4.340 -0.006 0.000 0.212 47 L C 2.380 179.495 176.870 0.409 0.000 1.087 47 L CA 1.707 56.800 54.840 0.422 0.000 0.757 47 L CB -0.630 41.749 42.059 0.534 0.000 0.896 47 L HN 0.013 nan 8.230 nan 0.000 0.434 48 S N -0.974 114.814 115.700 0.147 0.000 2.368 48 S HA -0.229 4.238 4.470 -0.006 0.000 0.225 48 S C 2.040 176.608 174.600 -0.054 0.000 1.030 48 S CA 1.646 59.762 58.200 -0.140 0.000 0.999 48 S CB -0.143 62.842 63.200 -0.358 0.000 0.844 48 S HN 0.585 nan 8.310 nan 0.000 0.459 49 K N -0.145 120.179 120.400 -0.126 0.000 2.001 49 K HA -0.022 4.294 4.320 -0.006 0.000 0.208 49 K C 1.802 178.394 176.600 -0.013 0.000 1.048 49 K CA 1.490 57.689 56.287 -0.147 0.000 0.932 49 K CB -0.459 31.862 32.500 -0.298 0.000 0.715 49 K HN 0.340 nan 8.250 nan 0.000 0.437 50 F N 1.642 121.641 119.950 0.081 0.000 2.192 50 F HA -0.226 4.297 4.527 -0.007 0.000 0.301 50 F C 2.807 178.668 175.800 0.103 0.000 1.079 50 F CA 1.089 59.145 58.000 0.093 0.000 1.303 50 F CB -1.118 37.981 39.000 0.165 0.000 1.024 50 F HN 0.052 nan 8.300 nan 0.000 0.494 51 S N -0.432 115.462 115.700 0.323 0.000 2.348 51 S HA -0.243 4.223 4.470 -0.006 0.000 0.221 51 S C 2.188 176.883 174.600 0.158 0.000 1.033 51 S CA 1.579 59.939 58.200 0.267 0.000 1.010 51 S CB -0.404 63.021 63.200 0.374 0.000 0.891 51 S HN 0.535 nan 8.310 nan 0.000 0.442 52 E N 0.002 120.258 120.200 0.094 0.000 2.106 52 E HA -0.144 4.203 4.350 -0.006 0.000 0.192 52 E C 2.252 178.871 176.600 0.031 0.000 0.984 52 E CA 0.728 57.152 56.400 0.040 0.000 0.806 52 E CB -0.019 29.677 29.700 -0.008 0.000 0.750 52 E HN 0.319 nan 8.360 nan 0.000 0.458 53 R N 0.250 120.769 120.500 0.033 0.000 2.092 53 R HA -0.081 4.255 4.340 -0.006 0.000 0.231 53 R C 2.453 178.718 176.300 -0.059 0.000 1.119 53 R CA 0.726 56.804 56.100 -0.037 0.000 0.970 53 R CB -0.658 29.630 30.300 -0.020 0.000 0.864 53 R HN 0.337 nan 8.270 nan 0.000 0.440 54 L N -0.759 120.507 121.223 0.071 0.000 2.131 54 L HA 0.014 4.350 4.340 -0.006 0.000 0.206 54 L C 1.646 178.638 176.870 0.204 0.000 1.087 54 L CA 1.254 56.200 54.840 0.176 0.000 0.767 54 L CB -0.303 41.870 42.059 0.190 0.000 0.917 54 L HN 0.475 nan 8.230 nan 0.000 0.441 55 G N -0.754 108.124 108.800 0.130 0.000 2.234 55 G HA2 -0.249 3.708 3.960 -0.006 0.000 0.235 55 G HA3 -0.249 3.708 3.960 -0.006 0.000 0.235 55 G C 0.300 175.258 174.900 0.097 0.000 0.997 55 G CA 0.035 45.200 45.100 0.108 0.000 0.623 55 G HN 0.084 nan 8.290 nan 0.000 0.514 56 V N 3.338 123.319 119.914 0.112 0.000 2.455 56 V HA 0.272 4.388 4.120 -0.006 0.000 0.273 56 V C 0.710 176.869 176.094 0.109 0.000 1.045 56 V CA -1.067 61.291 62.300 0.097 0.000 0.976 56 V CB 0.941 32.820 31.823 0.094 0.000 0.993 56 V HN 0.410 nan 8.190 nan 0.000 0.475 57 N N 3.390 122.146 118.700 0.095 0.000 2.151 57 N HA -0.148 4.589 4.740 -0.006 0.000 0.265 57 N C 0.782 176.386 175.510 0.157 0.000 1.254 57 N CA 0.368 53.483 53.050 0.108 0.000 0.823 57 N CB 0.458 39.000 38.487 0.091 0.000 1.061 57 N HN 0.695 nan 8.380 nan 0.000 0.472 58 F N 2.745 122.694 119.950 -0.002 0.000 2.046 58 F HA -0.170 4.353 4.527 -0.007 0.000 0.297 58 F C 1.902 177.810 175.800 0.180 0.000 1.123 58 F CA 1.498 59.519 58.000 0.035 0.000 1.199 58 F CB -0.408 38.540 39.000 -0.087 0.000 0.972 58 F HN 0.545 nan 8.300 nan 0.000 0.474 59 F N 0.321 120.310 119.950 0.066 0.000 2.202 59 F HA -0.242 4.282 4.527 -0.005 0.000 0.301 59 F C 2.617 178.373 175.800 -0.073 0.000 1.082 59 F CA 1.123 59.095 58.000 -0.047 0.000 1.313 59 F CB -0.477 38.569 39.000 0.077 0.000 1.024 59 F HN 0.154 nan 8.300 nan 0.000 0.495 60 E N 1.217 121.519 120.200 0.170 0.000 2.051 60 E HA -0.212 4.134 4.350 -0.006 0.000 0.192 60 E C 2.225 178.845 176.600 0.033 0.000 0.991 60 E CA 1.194 57.647 56.400 0.089 0.000 0.799 60 E CB -0.136 29.614 29.700 0.083 0.000 0.748 60 E HN 0.393 nan 8.360 nan 0.000 0.449 61 I N 0.990 121.566 120.570 0.011 0.000 2.248 61 I HA -0.322 3.844 4.170 -0.006 0.000 0.248 61 I C 2.453 178.536 176.117 -0.055 0.000 1.107 61 I CA 0.915 62.206 61.300 -0.014 0.000 1.373 61 I CB -0.253 37.744 38.000 -0.005 0.000 1.055 61 I HN 0.234 nan 8.210 nan 0.000 0.418 62 L N 0.352 121.499 121.223 -0.127 0.000 1.994 62 L HA -0.232 4.104 4.340 -0.006 0.000 0.208 62 L C 2.428 179.269 176.870 -0.049 0.000 1.071 62 L CA 1.456 56.222 54.840 -0.123 0.000 0.745 62 L CB -0.715 41.229 42.059 -0.192 0.000 0.892 62 L HN 0.320 nan 8.230 nan 0.000 0.431 63 N N 0.103 118.784 118.700 -0.031 0.000 2.149 63 N HA -0.200 4.537 4.740 -0.006 0.000 0.188 63 N C 1.932 177.442 175.510 -0.001 0.000 1.019 63 N CA 1.374 54.415 53.050 -0.014 0.000 0.857 63 N CB -0.207 38.279 38.487 -0.002 0.000 0.997 63 N HN 0.340 nan 8.380 nan 0.000 0.426 64 R N 0.701 121.203 120.500 0.003 0.000 2.115 64 R HA 0.071 4.408 4.340 -0.006 0.000 0.230 64 R C 2.252 178.557 176.300 0.008 0.000 1.111 64 R CA 0.940 57.044 56.100 0.007 0.000 0.976 64 R CB -0.173 30.132 30.300 0.009 0.000 0.870 64 R HN 0.170 nan 8.270 nan 0.000 0.445 65 A N 0.626 123.450 122.820 0.006 0.000 1.972 65 A HA 0.098 4.415 4.320 -0.006 0.000 0.219 65 A C 1.053 178.663 177.584 0.043 0.000 1.169 65 A CA 1.603 53.652 52.037 0.019 0.000 0.635 65 A CB -0.216 18.796 19.000 0.019 0.000 0.810 65 A HN 0.483 nan 8.150 nan 0.000 0.446 72 V N 2.456 122.359 119.914 -0.019 0.000 2.492 72 V HA 0.370 4.486 4.120 -0.006 0.000 0.241 72 V C 0.207 176.264 176.094 -0.062 0.000 1.041 72 V CA 2.309 64.585 62.300 -0.040 0.000 1.057 72 V CB 0.052 31.850 31.823 -0.041 0.000 0.711 72 V HN 0.857 nan 8.190 nan 0.000 0.468 73 N N -2.216 116.457 118.700 -0.045 0.000 3.405 73 N HA 0.093 4.829 4.740 -0.006 0.000 0.292 73 N C 0.155 175.657 175.510 -0.013 0.000 1.456 73 N CA 0.034 53.057 53.050 -0.044 0.000 0.861 73 N CB 0.264 38.714 38.487 -0.062 0.000 1.643 73 N HN -0.168 nan 8.380 nan 0.000 0.474 74 E N -0.851 119.352 120.200 0.005 0.000 2.333 74 E HA -0.088 4.259 4.350 -0.006 0.000 0.200 74 E C 0.644 177.281 176.600 0.062 0.000 1.010 74 E CA 2.154 58.582 56.400 0.047 0.000 0.841 74 E CB -0.309 29.432 29.700 0.068 0.000 0.757 74 E HN 0.588 nan 8.360 nan 0.000 0.508 75 T N -1.844 112.706 114.554 -0.007 0.000 2.914 75 T HA 0.087 4.434 4.350 -0.006 0.000 0.240 75 T C 1.698 176.338 174.700 -0.101 0.000 1.025 75 T CA 0.755 62.783 62.100 -0.120 0.000 1.198 75 T CB -0.676 68.079 68.868 -0.189 0.000 0.892 75 T HN 0.327 nan 8.240 nan 0.000 0.417 76 G N 1.865 110.622 108.800 -0.071 0.000 2.499 76 G HA2 -0.249 3.708 3.960 -0.006 0.000 0.221 76 G HA3 -0.249 3.708 3.960 -0.006 0.000 0.221 76 G C 1.512 176.403 174.900 -0.015 0.000 1.109 76 G CA 0.894 45.967 45.100 -0.045 0.000 0.749 76 G HN 0.456 nan 8.290 nan 0.000 0.568 77 K N -0.148 120.253 120.400 0.001 0.000 2.148 77 K HA -0.018 4.299 4.320 -0.006 0.000 0.204 77 K C 2.279 178.907 176.600 0.047 0.000 1.050 77 K CA 0.945 57.247 56.287 0.025 0.000 0.942 77 K CB 0.005 32.526 32.500 0.035 0.000 0.724 77 K HN 0.159 nan 8.250 nan 0.000 0.446 78 E N 0.838 121.074 120.200 0.059 0.000 2.170 78 E HA -0.090 4.256 4.350 -0.006 0.000 0.191 78 E C 1.744 178.401 176.600 0.094 0.000 0.981 78 E CA 0.726 57.193 56.400 0.111 0.000 0.830 78 E CB 0.222 30.025 29.700 0.171 0.000 0.775 78 E HN 0.186 nan 8.360 nan 0.000 0.470 79 K N 0.628 121.047 120.400 0.032 0.000 2.217 79 K HA 0.005 4.321 4.320 -0.006 0.000 0.202 79 K C 1.749 178.351 176.600 0.004 0.000 1.051 79 K CA 0.465 56.760 56.287 0.013 0.000 0.952 79 K CB 0.149 32.632 32.500 -0.028 0.000 0.736 79 K HN 0.078 nan 8.250 nan 0.000 0.453 80 L N 1.005 122.233 121.223 0.008 0.000 2.592 80 L HA 0.031 4.368 4.340 -0.006 0.000 0.227 80 L C 1.637 178.513 176.870 0.010 0.000 1.127 80 L CA -0.131 54.710 54.840 0.001 0.000 0.884 80 L CB 0.135 42.195 42.059 0.002 0.000 1.065 80 L HN 0.179 nan 8.230 nan 0.000 0.457 81 L N -0.639 120.601 121.223 0.028 0.000 2.556 81 L HA 0.105 4.441 4.340 -0.006 0.000 0.226 81 L C 1.941 178.816 176.870 0.007 0.000 1.089 81 L CA 0.903 55.765 54.840 0.037 0.000 0.864 81 L CB 0.028 42.133 42.059 0.075 0.000 1.067 81 L HN 0.025 nan 8.230 nan 0.000 0.477 82 I N 0.080 120.636 120.570 -0.024 0.000 2.248 82 I HA -0.286 3.881 4.170 -0.006 0.000 0.248 82 I C 2.406 178.471 176.117 -0.088 0.000 1.107 82 I CA 2.083 63.306 61.300 -0.130 0.000 1.373 82 I CB -0.344 37.590 38.000 -0.110 0.000 1.055 82 I HN 0.523 nan 8.210 nan 0.000 0.418 83 S N -0.959 114.712 115.700 -0.050 0.000 2.461 83 S HA -0.090 4.377 4.470 -0.006 0.000 0.228 83 S C 2.010 176.657 174.600 0.078 0.000 1.005 83 S CA 0.566 58.753 58.200 -0.022 0.000 0.942 83 S CB -0.326 62.829 63.200 -0.076 0.000 0.776 83 S HN 0.318 nan 8.310 nan 0.000 0.514 84 K N 1.847 122.277 120.400 0.049 0.000 2.155 84 K HA 0.274 4.590 4.320 -0.006 0.000 0.203 84 K C 1.580 178.225 176.600 0.076 0.000 1.052 84 K CA 0.940 57.263 56.287 0.061 0.000 0.948 84 K CB -0.572 31.954 32.500 0.044 0.000 0.728 84 K HN 0.530 nan 8.250 nan 0.000 0.448 85 I N -0.123 120.487 120.570 0.067 0.000 3.111 85 I HA -0.120 4.046 4.170 -0.006 0.000 0.272 85 I C 1.530 177.719 176.117 0.119 0.000 1.268 85 I CA 0.198 61.540 61.300 0.070 0.000 1.467 85 I CB -0.137 37.868 38.000 0.008 0.000 1.087 85 I HN 0.050 nan 8.210 nan 0.000 0.467 86 F N 2.237 122.186 119.950 -0.002 0.000 2.037 86 F HA -0.213 4.311 4.527 -0.005 0.000 0.291 86 F C 2.879 178.740 175.800 0.102 0.000 1.137 86 F CA 2.143 60.181 58.000 0.063 0.000 1.178 86 F CB -0.643 38.345 39.000 -0.021 0.000 0.995 86 F HN 0.077 nan 8.300 nan 0.000 0.472 87 T N -1.801 112.872 114.554 0.198 0.000 3.025 87 T HA -0.158 4.188 4.350 -0.006 0.000 0.270 87 T C 0.757 175.449 174.700 -0.013 0.000 1.126 87 T CA 1.230 63.375 62.100 0.076 0.000 1.105 87 T CB -0.681 68.255 68.868 0.114 0.000 0.884 87 T HN 0.231 nan 8.240 nan 0.000 0.522 88 N N 1.613 120.302 118.700 -0.017 0.000 2.791 88 N HA 0.317 5.053 4.740 -0.006 0.000 0.265 88 N C -2.295 173.165 175.510 -0.082 0.000 1.580 88 N CA -2.122 50.898 53.050 -0.050 0.000 0.809 88 N CB 1.377 39.863 38.487 -0.002 0.000 1.178 88 N HN -0.003 nan 8.380 nan 0.000 0.499 89 P HA -0.091 nan 4.420 nan 0.000 0.240 89 P C -0.214 176.998 177.300 -0.146 0.000 1.186 89 P CA 0.823 63.710 63.100 -0.355 0.000 0.755 89 P CB 0.525 31.581 31.700 -1.074 0.000 0.870 90 D N 0.505 120.871 120.400 -0.057 0.000 2.146 90 D HA -0.007 4.630 4.640 -0.006 0.000 0.209 90 D C 2.179 178.545 176.300 0.109 0.000 0.973 90 D CA 0.724 54.735 54.000 0.018 0.000 0.860 90 D CB -0.609 40.190 40.800 -0.002 0.000 1.015 90 D HN 0.222 nan 8.370 nan 0.000 0.465 91 L N 0.946 122.228 121.223 0.098 0.000 2.456 91 L HA -0.194 4.142 4.340 -0.006 0.000 0.225 91 L C 2.326 179.323 176.870 0.210 0.000 1.142 91 L CA 0.302 55.218 54.840 0.128 0.000 0.796 91 L CB -0.654 41.468 42.059 0.105 0.000 0.920 91 L HN -0.058 nan 8.230 nan 0.000 0.446 92 F N 1.709 121.715 119.950 0.093 0.000 2.032 92 F HA -0.354 4.169 4.527 -0.006 0.000 0.297 92 F C 2.311 178.298 175.800 0.312 0.000 1.125 92 F CA 2.246 60.352 58.000 0.178 0.000 1.202 92 F CB -0.396 38.658 39.000 0.089 0.000 0.958 92 F HN 0.167 nan 8.300 nan 0.000 0.491 93 D N 0.023 120.456 120.400 0.055 0.000 2.097 93 D HA -0.143 4.493 4.640 -0.006 0.000 0.197 93 D C 2.079 178.385 176.300 0.011 0.000 0.984 93 D CA 1.408 55.393 54.000 -0.025 0.000 0.826 93 D CB -0.362 40.506 40.800 0.113 0.000 0.973 93 D HN 0.320 nan 8.370 nan 0.000 0.460 94 K N 0.518 120.951 120.400 0.056 0.000 2.442 94 K HA -0.096 4.221 4.320 -0.006 0.000 0.199 94 K C 1.248 177.876 176.600 0.047 0.000 1.044 94 K CA 0.788 57.100 56.287 0.043 0.000 0.941 94 K CB 0.100 32.633 32.500 0.054 0.000 0.759 94 K HN 0.068 nan 8.250 nan 0.000 0.472 95 N N -1.260 117.491 118.700 0.086 0.000 2.564 95 N HA 0.037 4.773 4.740 -0.006 0.000 0.202 95 N C 1.008 176.526 175.510 0.014 0.000 1.052 95 N CA 0.031 53.159 53.050 0.130 0.000 0.872 95 N CB -0.132 38.559 38.487 0.340 0.000 1.303 95 N HN -0.024 nan 8.380 nan 0.000 0.440 96 F N 2.284 122.073 119.950 -0.268 0.000 2.134 96 F HA -0.108 4.415 4.527 -0.006 0.000 0.299 96 F C 1.920 177.532 175.800 -0.312 0.000 1.097 96 F CA 1.509 59.202 58.000 -0.512 0.000 1.264 96 F CB -0.403 38.110 39.000 -0.812 0.000 1.001 96 F HN -0.057 nan 8.300 nan 0.000 0.479 97 Q N 0.196 119.804 119.800 -0.319 0.000 2.152 97 Q HA -0.212 4.124 4.340 -0.006 0.000 0.206 97 Q C 2.434 178.261 176.000 -0.288 0.000 0.985 97 Q CA 2.141 57.737 55.803 -0.346 0.000 0.863 97 Q CB -0.465 28.166 28.738 -0.179 0.000 0.904 97 Q HN 0.483 nan 8.270 nan 0.000 0.422 98 R N -0.160 120.221 120.500 -0.198 0.000 2.055 98 R HA -0.072 4.264 4.340 -0.006 0.000 0.228 98 R C 1.918 178.108 176.300 -0.184 0.000 1.143 98 R CA 1.133 57.140 56.100 -0.155 0.000 0.945 98 R CB -0.202 30.048 30.300 -0.084 0.000 0.841 98 R HN 0.180 nan 8.270 nan 0.000 0.429 99 I N 1.912 122.369 120.570 -0.189 0.000 2.208 99 I HA -0.261 3.905 4.170 -0.006 0.000 0.245 99 I C 2.444 178.460 176.117 -0.168 0.000 1.097 99 I CA 1.273 62.477 61.300 -0.159 0.000 1.363 99 I CB -1.345 36.527 38.000 -0.214 0.000 1.051 99 I HN 0.417 nan 8.210 nan 0.000 0.413 100 E N 0.925 120.969 120.200 -0.261 0.000 2.196 100 E HA -0.255 4.092 4.350 -0.006 0.000 0.222 100 E C -0.188 176.242 176.600 -0.283 0.000 1.072 100 E CA 2.610 58.827 56.400 -0.306 0.000 0.902 100 E CB -1.352 27.978 29.700 -0.617 0.000 0.780 100 E HN 0.312 nan 8.360 nan 0.000 0.467 101 P HA -0.083 nan 4.420 nan 0.000 0.214 101 P C 0.305 177.476 177.300 -0.214 0.000 1.162 101 P CA 1.506 64.477 63.100 -0.216 0.000 0.874 101 P CB -0.031 31.558 31.700 -0.185 0.000 0.784 102 K N 0.380 120.649 120.400 -0.218 0.000 3.077 102 K HA 0.001 4.318 4.320 -0.006 0.000 0.269 102 K C 1.492 177.980 176.600 -0.187 0.000 0.973 102 K CA 0.176 56.310 56.287 -0.255 0.000 1.162 102 K CB -0.794 31.476 32.500 -0.383 0.000 1.079 102 K HN 0.266 nan 8.250 nan 0.000 0.456 103 R N -0.522 119.886 120.500 -0.155 0.000 2.140 103 R HA 0.075 4.411 4.340 -0.006 0.000 0.213 103 R C 0.992 177.314 176.300 0.037 0.000 1.059 103 R CA 0.616 56.689 56.100 -0.045 0.000 1.000 103 R CB -0.116 29.956 30.300 -0.380 0.000 0.910 103 R HN 0.162 nan 8.270 nan 0.000 0.455 104 L N 1.752 122.893 121.223 -0.138 0.000 2.653 104 L HA 0.206 4.542 4.340 -0.006 0.000 0.231 104 L C 1.084 177.877 176.870 -0.128 0.000 1.153 104 L CA -0.054 54.645 54.840 -0.235 0.000 0.933 104 L CB 0.228 41.986 42.059 -0.503 0.000 1.175 104 L HN 0.205 nan 8.230 nan 0.000 0.473 105 T N -0.350 114.172 114.554 -0.053 0.000 2.643 105 T HA -0.092 4.255 4.350 -0.006 0.000 0.264 105 T C 0.980 175.719 174.700 0.064 0.000 1.045 105 T CA 1.576 63.662 62.100 -0.024 0.000 1.155 105 T CB -0.015 68.791 68.868 -0.103 0.000 0.863 105 T HN 0.523 nan 8.240 nan 0.000 0.420 106 S N -0.738 115.067 115.700 0.175 0.000 2.627 106 S HA 0.542 5.009 4.470 -0.006 0.000 0.283 106 S C 0.663 175.382 174.600 0.199 0.000 1.127 106 S CA -0.908 57.393 58.200 0.168 0.000 0.863 106 S CB 1.282 64.604 63.200 0.204 0.000 1.121 106 S HN 0.154 nan 8.310 nan 0.000 0.479 107 L N 0.684 121.997 121.223 0.150 0.000 2.261 107 L HA -0.114 4.223 4.340 -0.006 0.000 0.216 107 L C 2.538 179.545 176.870 0.228 0.000 1.114 107 L CA 1.001 55.971 54.840 0.216 0.000 0.777 107 L CB -0.424 41.748 42.059 0.189 0.000 0.910 107 L HN 0.694 nan 8.230 nan 0.000 0.440 108 Q N -1.280 118.603 119.800 0.139 0.000 2.212 108 Q HA -0.089 4.247 4.340 -0.006 0.000 0.199 108 Q C 2.013 178.020 176.000 0.012 0.000 0.950 108 Q CA 1.255 57.081 55.803 0.038 0.000 0.863 108 Q CB 0.021 28.713 28.738 -0.077 0.000 0.944 108 Q HN 0.476 nan 8.270 nan 0.000 0.465 109 Y N -0.710 119.672 120.300 0.136 0.000 2.337 109 Y HA -0.132 4.415 4.550 -0.006 0.000 0.293 109 Y C 1.907 177.938 175.900 0.219 0.000 1.123 109 Y CA 0.560 58.744 58.100 0.140 0.000 1.201 109 Y CB -0.223 38.292 38.460 0.092 0.000 1.011 109 Y HN 0.088 nan 8.280 nan 0.000 0.545 110 F N -0.328 119.767 119.950 0.243 0.000 2.234 110 F HA -0.140 4.383 4.527 -0.006 0.000 0.299 110 F C 2.540 178.511 175.800 0.285 0.000 1.087 110 F CA 1.322 59.466 58.000 0.240 0.000 1.340 110 F CB -0.757 38.333 39.000 0.150 0.000 1.031 110 F HN -0.033 nan 8.300 nan 0.000 0.500 111 S N 0.647 116.404 115.700 0.095 0.000 2.348 111 S HA -0.184 4.282 4.470 -0.006 0.000 0.221 111 S C 2.208 176.804 174.600 -0.006 0.000 1.033 111 S CA 1.824 60.008 58.200 -0.026 0.000 1.010 111 S CB -0.634 62.602 63.200 0.060 0.000 0.891 111 S HN 0.451 nan 8.310 nan 0.000 0.442 112 I N 0.397 121.024 120.570 0.095 0.000 2.361 112 I HA -0.131 4.035 4.170 -0.006 0.000 0.251 112 I C 2.348 178.629 176.117 0.274 0.000 1.133 112 I CA 1.546 62.949 61.300 0.171 0.000 1.413 112 I CB -0.560 37.559 38.000 0.198 0.000 1.073 112 I HN 0.443 nan 8.210 nan 0.000 0.424 113 Y N 2.103 122.472 120.300 0.115 0.000 2.114 113 Y HA -0.217 4.329 4.550 -0.006 0.000 0.284 113 Y C 2.225 178.160 175.900 0.057 0.000 1.143 113 Y CA 1.534 59.699 58.100 0.109 0.000 1.135 113 Y CB -0.605 37.935 38.460 0.132 0.000 0.980 113 Y HN 0.002 nan 8.280 nan 0.000 0.499 114 L N 0.222 121.257 121.223 -0.314 0.000 2.447 114 L HA -0.169 4.167 4.340 -0.006 0.000 0.225 114 L C 2.519 179.223 176.870 -0.277 0.000 1.148 114 L CA 0.994 55.570 54.840 -0.440 0.000 0.808 114 L CB -1.016 40.808 42.059 -0.392 0.000 0.928 114 L HN 0.486 nan 8.230 nan 0.000 0.448 115 G N -1.130 107.608 108.800 -0.102 0.000 2.395 115 G HA2 -0.232 3.725 3.960 -0.006 0.000 0.214 115 G HA3 -0.232 3.725 3.960 -0.006 0.000 0.214 115 G C 1.215 176.088 174.900 -0.045 0.000 1.177 115 G CA 0.210 45.279 45.100 -0.053 0.000 0.794 115 G HN 0.191 nan 8.290 nan 0.000 0.532 116 Y N 1.086 121.310 120.300 -0.126 0.000 2.165 116 Y HA -0.083 4.463 4.550 -0.006 0.000 0.286 116 Y C 2.894 178.649 175.900 -0.241 0.000 1.155 116 Y CA 0.378 58.450 58.100 -0.046 0.000 1.164 116 Y CB -0.316 38.114 38.460 -0.050 0.000 0.978 116 Y HN 0.047 nan 8.280 nan 0.000 0.513 117 I N -0.845 119.516 120.570 -0.348 0.000 2.185 117 I HA -0.394 3.773 4.170 -0.006 0.000 0.246 117 I C 2.594 178.392 176.117 -0.532 0.000 1.088 117 I CA 1.908 62.806 61.300 -0.670 0.000 1.347 117 I CB -1.557 35.828 38.000 -1.025 0.000 1.041 117 I HN 0.230 nan 8.210 nan 0.000 0.415 118 S N 0.831 116.334 115.700 -0.329 0.000 2.343 118 S HA -0.127 4.339 4.470 -0.006 0.000 0.219 118 S C 2.134 176.663 174.600 -0.118 0.000 1.033 118 S CA 1.188 59.281 58.200 -0.179 0.000 1.014 118 S CB -0.243 62.872 63.200 -0.141 0.000 0.915 118 S HN 0.332 nan 8.310 nan 0.000 0.435 119 I N 1.865 122.371 120.570 -0.108 0.000 2.113 119 I HA -0.291 3.875 4.170 -0.006 0.000 0.242 119 I C 2.815 178.783 176.117 -0.248 0.000 1.064 119 I CA 1.465 62.713 61.300 -0.087 0.000 1.320 119 I CB -0.729 37.249 38.000 -0.036 0.000 1.028 119 I HN 0.415 nan 8.210 nan 0.000 0.406 120 A N -0.283 122.283 122.820 -0.425 0.000 1.883 120 A HA -0.280 4.037 4.320 -0.006 0.000 0.217 120 A C 2.150 179.634 177.584 -0.166 0.000 1.186 120 A CA 1.802 53.546 52.037 -0.489 0.000 0.624 120 A CB -1.303 17.444 19.000 -0.423 0.000 0.822 120 A HN 0.516 nan 8.150 nan 0.000 0.444 121 H N -3.050 115.879 119.070 -0.234 0.000 2.489 121 H HA -0.162 4.390 4.556 -0.006 0.000 0.293 121 H C 1.997 177.231 175.328 -0.157 0.000 1.066 121 H CA 1.219 57.167 56.048 -0.166 0.000 1.305 121 H CB 0.103 29.774 29.762 -0.152 0.000 1.386 121 H HN 0.777 nan 8.280 nan 0.000 0.551 122 H N -0.851 118.075 119.070 -0.240 0.000 2.482 122 H HA -0.061 4.492 4.556 -0.006 0.000 0.286 122 H C 0.562 175.542 175.328 -0.579 0.000 1.017 122 H CA 1.061 56.836 56.048 -0.455 0.000 1.322 122 H CB 0.293 29.661 29.762 -0.658 0.000 1.426 122 H HN 0.268 nan 8.280 nan 0.000 0.546 123 Y N -0.248 119.917 120.300 -0.225 0.000 2.555 123 Y HA 0.205 4.751 4.550 -0.006 0.000 0.259 123 Y C 0.373 176.158 175.900 -0.193 0.000 1.179 123 Y CA -0.079 57.858 58.100 -0.271 0.000 1.230 123 Y CB -0.150 38.141 38.460 -0.280 0.000 1.146 123 Y HN 0.168 nan 8.280 nan 0.000 0.526 124 N N -1.001 117.665 118.700 -0.056 0.000 2.900 124 N HA -0.245 4.492 4.740 -0.006 0.000 0.240 124 N C -0.448 175.068 175.510 0.010 0.000 0.953 124 N CA 0.963 53.999 53.050 -0.023 0.000 0.950 124 N CB -1.871 36.599 38.487 -0.029 0.000 1.102 124 N HN 0.314 nan 8.380 nan 0.000 0.593 125 I N 1.827 122.388 120.570 -0.015 0.000 2.872 125 I HA -0.110 4.057 4.170 -0.006 0.000 0.287 125 I C 0.848 177.009 176.117 0.072 0.000 1.197 125 I CA 0.635 61.934 61.300 -0.001 0.000 1.390 125 I CB 0.137 38.041 38.000 -0.159 0.000 1.400 125 I HN 0.089 nan 8.210 nan 0.000 0.544 126 E N 6.254 126.525 120.200 0.118 0.000 2.502 126 E HA 0.017 4.363 4.350 -0.006 0.000 0.261 126 E C -0.059 176.677 176.600 0.225 0.000 0.974 126 E CA 0.280 56.773 56.400 0.155 0.000 0.936 126 E CB 1.147 30.931 29.700 0.140 0.000 0.926 126 E HN 0.495 nan 8.360 nan 0.000 0.459 127 V N 1.088 121.144 119.914 0.237 0.000 2.570 127 V HA 0.182 4.298 4.120 -0.006 0.000 0.271 127 V C -2.294 174.000 176.094 0.332 0.000 1.005 127 V CA -1.365 61.131 62.300 0.326 0.000 1.111 127 V CB 1.135 33.110 31.823 0.254 0.000 1.259 127 V HN 0.321 nan 8.190 nan 0.000 0.571 128 P HA -0.163 nan 4.420 nan 0.000 0.217 128 P C 1.891 179.335 177.300 0.241 0.000 1.148 128 P CA 2.543 65.775 63.100 0.220 0.000 0.834 128 P CB -0.031 31.765 31.700 0.158 0.000 0.783 129 T N -4.630 110.086 114.554 0.270 0.000 3.052 129 T HA -0.165 4.181 4.350 -0.006 0.000 0.270 129 T C 1.295 176.219 174.700 0.374 0.000 1.147 129 T CA 0.498 62.751 62.100 0.256 0.000 1.089 129 T CB -0.936 68.063 68.868 0.218 0.000 0.875 129 T HN -0.037 nan 8.240 nan 0.000 0.541 130 F N 2.582 122.677 119.950 0.242 0.000 2.103 130 F HA 0.269 4.792 4.527 -0.006 0.000 0.278 130 F C 2.011 177.922 175.800 0.184 0.000 1.176 130 F CA 0.189 58.338 58.000 0.248 0.000 1.116 130 F CB -0.953 38.153 39.000 0.175 0.000 1.030 130 F HN 0.018 nan 8.300 nan 0.000 0.498 131 N N 0.179 118.847 118.700 -0.053 0.000 2.202 131 N HA -0.290 4.446 4.740 -0.006 0.000 0.197 131 N C 1.711 177.162 175.510 -0.099 0.000 0.995 131 N CA 1.945 54.889 53.050 -0.177 0.000 0.894 131 N CB -0.096 38.410 38.487 0.031 0.000 1.010 131 N HN 0.333 nan 8.380 nan 0.000 0.453 132 K N -0.135 120.266 120.400 0.003 0.000 1.963 132 K HA -0.134 4.182 4.320 -0.006 0.000 0.216 132 K C 2.333 178.924 176.600 -0.015 0.000 1.045 132 K CA 1.846 58.140 56.287 0.011 0.000 0.954 132 K CB -0.674 31.855 32.500 0.047 0.000 0.732 132 K HN 0.386 nan 8.250 nan 0.000 0.442 133 T N 0.673 115.234 114.554 0.012 0.000 2.571 133 T HA -0.222 4.125 4.350 -0.006 0.000 0.225 133 T C 1.733 176.416 174.700 -0.029 0.000 1.319 133 T CA 1.046 63.148 62.100 0.004 0.000 1.602 133 T CB -0.624 68.272 68.868 0.046 0.000 0.979 133 T HN 0.282 nan 8.240 nan 0.000 0.379 134 I N 1.478 122.054 120.570 0.010 0.000 4.746 134 I HA -0.434 3.733 4.170 -0.006 0.000 0.052 134 I C 2.007 178.129 176.117 0.009 0.000 0.630 134 I CA 3.207 64.508 61.300 0.001 0.000 0.570 134 I CB -1.642 36.109 38.000 -0.415 0.000 0.551 134 I HN 0.731 nan 8.210 nan 0.000 0.161 135 T N 0.716 115.244 114.554 -0.043 0.000 2.833 135 T HA -0.155 4.191 4.350 -0.006 0.000 0.269 135 T C 1.783 176.483 174.700 -0.001 0.000 1.054 135 T CA 2.137 64.232 62.100 -0.008 0.000 1.135 135 T CB -0.642 68.214 68.868 -0.019 0.000 0.869 135 T HN 0.818 nan 8.240 nan 0.000 0.466 136 S N 1.465 117.157 115.700 -0.014 0.000 2.453 136 S HA -0.087 4.380 4.470 -0.006 0.000 0.231 136 S C 1.259 175.846 174.600 -0.022 0.000 1.005 136 S CA 1.020 59.214 58.200 -0.011 0.000 0.949 136 S CB -0.281 62.908 63.200 -0.019 0.000 0.774 136 S HN 0.441 nan 8.310 nan 0.000 0.510 137 D N 1.354 121.720 120.400 -0.057 0.000 2.240 137 D HA 0.204 4.841 4.640 -0.006 0.000 0.206 137 D C 1.894 178.086 176.300 -0.179 0.000 0.963 137 D CA 0.486 54.381 54.000 -0.174 0.000 0.863 137 D CB -0.164 40.525 40.800 -0.185 0.000 0.973 137 D HN 0.298 nan 8.370 nan 0.000 0.501 138 L N 0.668 121.867 121.223 -0.040 0.000 1.994 138 L HA -0.131 4.206 4.340 -0.006 0.000 0.208 138 L C 2.204 179.101 176.870 0.044 0.000 1.071 138 L CA 1.220 56.081 54.840 0.036 0.000 0.745 138 L CB -0.310 41.824 42.059 0.125 0.000 0.892 138 L HN -0.001 nan 8.230 nan 0.000 0.431 139 K N -1.119 119.308 120.400 0.045 0.000 2.147 139 K HA -0.222 4.095 4.320 -0.006 0.000 0.205 139 K C 2.146 178.760 176.600 0.023 0.000 1.049 139 K CA 0.954 57.269 56.287 0.045 0.000 0.936 139 K CB -0.294 32.225 32.500 0.031 0.000 0.722 139 K HN 0.353 nan 8.250 nan 0.000 0.446 140 H N 1.041 120.047 119.070 -0.107 0.000 2.387 140 H HA -0.079 4.473 4.556 -0.006 0.000 0.299 140 H C 1.723 176.936 175.328 -0.192 0.000 1.090 140 H CA 1.468 57.431 56.048 -0.140 0.000 1.332 140 H CB 0.116 29.777 29.762 -0.168 0.000 1.386 140 H HN 0.125 nan 8.280 nan 0.000 0.516 141 L N -1.095 120.104 121.223 -0.040 0.000 2.286 141 L HA -0.026 4.310 4.340 -0.006 0.000 0.203 141 L C 0.977 177.625 176.870 -0.370 0.000 1.068 141 L CA 0.303 54.968 54.840 -0.293 0.000 0.811 141 L CB 0.085 41.745 42.059 -0.665 0.000 0.989 141 L HN 0.101 nan 8.230 nan 0.000 0.467 142 Y N -1.652 118.699 120.300 0.085 0.000 2.720 142 Y HA 0.147 4.694 4.550 -0.006 0.000 0.268 142 Y C 1.173 177.142 175.900 0.116 0.000 1.142 142 Y CA -0.728 57.462 58.100 0.150 0.000 1.193 142 Y CB -0.118 38.464 38.460 0.203 0.000 1.176 142 Y HN 0.011 nan 8.280 nan 0.000 0.542 143 D N 0.659 121.148 120.400 0.150 0.000 2.327 143 D HA 0.034 4.670 4.640 -0.006 0.000 0.205 143 D C 0.353 176.698 176.300 0.075 0.000 0.989 143 D CA 0.835 54.896 54.000 0.101 0.000 0.873 143 D CB 0.452 41.277 40.800 0.043 0.000 0.955 143 D HN 0.197 nan 8.370 nan 0.000 0.515 144 K N 0.597 121.028 120.400 0.052 0.000 3.271 144 K HA 0.257 4.573 4.320 -0.006 0.000 0.192 144 K C -0.553 176.048 176.600 0.002 0.000 1.108 144 K CA -0.493 55.804 56.287 0.018 0.000 0.902 144 K CB 1.415 33.903 32.500 -0.020 0.000 0.889 144 K HN -0.234 nan 8.250 nan 0.000 0.520 145 R N 0.903 121.417 120.500 0.024 0.000 2.387 145 R HA 0.185 4.521 4.340 -0.006 0.000 0.314 145 R C 1.051 177.174 176.300 -0.296 0.000 0.958 145 R CA -0.228 55.783 56.100 -0.148 0.000 0.846 145 R CB 1.584 31.816 30.300 -0.113 0.000 1.147 145 R HN 0.342 nan 8.270 nan 0.000 0.447 146 T N -2.258 112.098 114.554 -0.330 0.000 3.004 146 T HA 0.018 4.364 4.350 -0.006 0.000 0.243 146 T C 0.831 175.321 174.700 -0.350 0.000 1.020 146 T CA 0.422 62.381 62.100 -0.234 0.000 1.145 146 T CB 0.204 69.005 68.868 -0.111 0.000 0.876 146 T HN 0.537 nan 8.240 nan 0.000 0.449 147 T N 0.651 114.918 114.554 -0.478 0.000 2.812 147 T HA 0.708 5.055 4.350 -0.006 0.000 0.282 147 T C -1.042 173.222 174.700 -0.727 0.000 0.990 147 T CA -0.907 60.931 62.100 -0.437 0.000 0.960 147 T CB 1.011 69.685 68.868 -0.323 0.000 0.948 147 T HN 0.158 nan 8.240 nan 0.000 0.438 148 F N 1.945 121.761 119.950 -0.222 0.000 2.425 148 F HA 0.723 5.246 4.527 -0.006 0.000 0.331 148 F C -0.092 175.592 175.800 -0.194 0.000 1.085 148 F CA -1.466 56.431 58.000 -0.171 0.000 1.028 148 F CB 0.982 39.881 39.000 -0.168 0.000 1.177 148 F HN 0.494 nan 8.300 nan 0.000 0.487 149 F N -0.290 119.911 119.950 0.418 0.000 2.497 149 F HA 0.511 5.035 4.527 -0.006 0.000 0.331 149 F C 1.497 177.644 175.800 0.579 0.000 1.060 149 F CA -0.852 57.401 58.000 0.421 0.000 0.989 149 F CB 0.560 39.694 39.000 0.223 0.000 1.245 149 F HN 0.596 nan 8.300 nan 0.000 0.486 150 G N 0.643 109.907 108.800 0.774 0.000 2.547 150 G HA2 -0.328 3.628 3.960 -0.006 0.000 0.221 150 G HA3 -0.328 3.628 3.960 -0.006 0.000 0.221 150 G C 1.561 176.746 174.900 0.476 0.000 1.140 150 G CA 1.363 46.824 45.100 0.601 0.000 0.760 150 G HN 0.602 nan 8.290 nan 0.000 0.583 151 I N 1.268 122.080 120.570 0.404 0.000 2.423 151 I HA -0.104 4.063 4.170 -0.006 0.000 0.254 151 I C 1.814 178.130 176.117 0.332 0.000 1.151 151 I CA 1.223 62.706 61.300 0.306 0.000 1.421 151 I CB -0.219 37.925 38.000 0.240 0.000 1.079 151 I HN 0.091 nan 8.210 nan 0.000 0.431 152 D N -0.630 119.997 120.400 0.379 0.000 2.178 152 D HA -0.191 4.446 4.640 -0.006 0.000 0.202 152 D C 1.985 178.282 176.300 -0.004 0.000 0.974 152 D CA 1.445 55.609 54.000 0.274 0.000 0.841 152 D CB -0.266 40.683 40.800 0.247 0.000 0.953 152 D HN 0.441 nan 8.370 nan 0.000 0.478 153 Y N 1.086 121.470 120.300 0.141 0.000 2.457 153 Y HA -0.009 4.538 4.550 -0.005 0.000 0.292 153 Y C 2.349 178.298 175.900 0.083 0.000 1.125 153 Y CA 0.575 58.713 58.100 0.062 0.000 1.254 153 Y CB 0.093 38.561 38.460 0.014 0.000 1.012 153 Y HN -0.042 nan 8.280 nan 0.000 0.555 154 E N 0.218 120.563 120.200 0.242 0.000 2.371 154 E HA -0.080 4.267 4.350 -0.006 0.000 0.194 154 E C 1.767 178.445 176.600 0.130 0.000 1.012 154 E CA 0.367 56.866 56.400 0.164 0.000 0.860 154 E CB 0.011 29.802 29.700 0.151 0.000 0.811 154 E HN 0.515 nan 8.360 nan 0.000 0.502 155 I N -0.100 120.571 120.570 0.169 0.000 2.429 155 I HA -0.169 3.998 4.170 -0.006 0.000 0.247 155 I C 2.083 178.285 176.117 0.142 0.000 1.099 155 I CA 0.289 61.699 61.300 0.183 0.000 1.422 155 I CB 0.167 38.407 38.000 0.400 0.000 1.112 155 I HN -0.031 nan 8.210 nan 0.000 0.430 156 V N 0.427 120.402 119.914 0.101 0.000 2.794 156 V HA -0.264 3.852 4.120 -0.006 0.000 0.260 156 V C 2.325 178.456 176.094 0.063 0.000 1.103 156 V CA 1.810 64.142 62.300 0.053 0.000 1.125 156 V CB -0.578 31.229 31.823 -0.027 0.000 0.702 156 V HN 0.357 nan 8.190 nan 0.000 0.494 157 S N -0.085 115.653 115.700 0.063 0.000 2.387 157 S HA -0.074 4.393 4.470 -0.006 0.000 0.221 157 S C 1.724 176.332 174.600 0.013 0.000 1.041 157 S CA 1.134 59.353 58.200 0.031 0.000 0.959 157 S CB -0.325 62.892 63.200 0.028 0.000 0.843 157 S HN 0.721 nan 8.310 nan 0.000 0.488 158 N N 1.599 120.303 118.700 0.007 0.000 2.137 158 N HA -0.060 4.676 4.740 -0.006 0.000 0.190 158 N C 1.590 177.092 175.510 -0.015 0.000 1.017 158 N CA 0.965 53.995 53.050 -0.034 0.000 0.859 158 N CB -0.295 38.148 38.487 -0.075 0.000 1.002 158 N HN 0.258 nan 8.380 nan 0.000 0.428 159 L N 0.811 122.056 121.223 0.038 0.000 1.976 159 L HA -0.143 4.193 4.340 -0.006 0.000 0.209 159 L C 2.058 178.982 176.870 0.090 0.000 1.071 159 L CA 1.080 55.977 54.840 0.096 0.000 0.746 159 L CB -0.603 41.545 42.059 0.148 0.000 0.890 159 L HN 0.211 nan 8.230 nan 0.000 0.432 160 L N 0.186 121.452 121.223 0.070 0.000 2.450 160 L HA -0.235 4.101 4.340 -0.006 0.000 0.225 160 L C 1.964 178.868 176.870 0.057 0.000 1.145 160 L CA 1.015 55.898 54.840 0.072 0.000 0.801 160 L CB -0.647 41.444 42.059 0.052 0.000 0.924 160 L HN 0.410 nan 8.230 nan 0.000 0.447 161 N N -0.616 118.106 118.700 0.035 0.000 2.405 161 N HA -0.082 4.655 4.740 -0.006 0.000 0.175 161 N C 1.369 176.914 175.510 0.058 0.000 1.051 161 N CA 0.888 53.949 53.050 0.017 0.000 0.899 161 N CB 0.490 38.960 38.487 -0.029 0.000 1.000 161 N HN 0.208 nan 8.380 nan 0.000 0.451 162 V N -3.026 116.939 119.914 0.084 0.000 3.572 162 V HA 0.451 4.567 4.120 -0.006 0.000 0.260 162 V C 0.178 176.454 176.094 0.304 0.000 1.324 162 V CA -0.166 62.221 62.300 0.144 0.000 1.068 162 V CB 0.072 31.818 31.823 -0.129 0.000 0.837 162 V HN -0.062 nan 8.190 nan 0.000 0.450 163 L N 1.127 122.497 121.223 0.244 0.000 2.342 163 L HA 0.779 5.115 4.340 -0.006 0.000 0.271 163 L C -2.564 174.406 176.870 0.166 0.000 1.008 163 L CA -1.886 53.100 54.840 0.244 0.000 0.818 163 L CB 1.929 44.120 42.059 0.221 0.000 1.296 163 L HN -0.025 nan 8.230 nan 0.000 0.427 164 P HA 0.050 nan 4.420 nan 0.000 0.272 164 P C -0.059 177.326 177.300 0.141 0.000 1.230 164 P CA -0.031 63.150 63.100 0.135 0.000 0.788 164 P CB 0.372 32.141 31.700 0.116 0.000 0.949 165 Y N 2.251 122.586 120.300 0.058 0.000 2.097 165 Y HA -0.284 4.263 4.550 -0.006 0.000 0.282 165 Y C 1.901 177.843 175.900 0.070 0.000 1.152 165 Y CA 1.887 60.025 58.100 0.062 0.000 1.136 165 Y CB -0.400 38.095 38.460 0.059 0.000 0.975 165 Y HN 0.338 nan 8.280 nan 0.000 0.498 166 E N 0.472 120.730 120.200 0.096 0.000 2.333 166 E HA -0.223 4.123 4.350 -0.006 0.000 0.200 166 E C 1.345 177.906 176.600 -0.066 0.000 1.010 166 E CA 1.591 57.995 56.400 0.006 0.000 0.841 166 E CB -0.347 29.413 29.700 0.100 0.000 0.757 166 E HN 0.734 nan 8.360 nan 0.000 0.508 167 E N -0.254 119.918 120.200 -0.047 0.000 2.481 167 E HA 0.076 4.423 4.350 -0.006 0.000 0.198 167 E C 0.985 177.564 176.600 -0.035 0.000 1.027 167 E CA -0.068 56.319 56.400 -0.021 0.000 0.900 167 E CB 0.833 30.551 29.700 0.029 0.000 0.993 167 E HN -0.002 nan 8.360 nan 0.000 0.482 168 V N -0.354 119.487 119.914 -0.122 0.000 3.480 168 V HA -0.094 4.022 4.120 -0.006 0.000 0.263 168 V C 2.000 177.984 176.094 -0.184 0.000 1.442 168 V CA 0.790 63.035 62.300 -0.093 0.000 1.053 168 V CB 0.846 32.646 31.823 -0.038 0.000 0.846 168 V HN 0.228 nan 8.190 nan 0.000 0.440 169 S N 1.940 117.393 115.700 -0.412 0.000 2.440 169 S HA -0.221 4.246 4.470 -0.006 0.000 0.240 169 S C 2.057 176.567 174.600 -0.150 0.000 1.014 169 S CA 1.758 59.714 58.200 -0.407 0.000 0.980 169 S CB -0.558 62.242 63.200 -0.667 0.000 0.775 169 S HN 0.757 nan 8.310 nan 0.000 0.499 170 S N 1.808 117.445 115.700 -0.106 0.000 2.387 170 S HA 0.067 4.533 4.470 -0.006 0.000 0.226 170 S C 1.628 176.209 174.600 -0.032 0.000 1.026 170 S CA 0.692 58.863 58.200 -0.048 0.000 0.972 170 S CB -0.668 62.521 63.200 -0.019 0.000 0.814 170 S HN 0.423 nan 8.310 nan 0.000 0.477 171 I N 1.845 122.394 120.570 -0.036 0.000 2.617 171 I HA 0.086 4.253 4.170 -0.006 0.000 0.256 171 I C 2.149 178.145 176.117 -0.203 0.000 1.167 171 I CA 0.511 61.760 61.300 -0.085 0.000 1.469 171 I CB -0.472 37.512 38.000 -0.027 0.000 1.098 171 I HN 0.318 nan 8.210 nan 0.000 0.436 172 I N 0.036 120.557 120.570 -0.083 0.000 2.141 172 I HA -0.211 3.956 4.170 -0.006 0.000 0.236 172 I C 2.415 178.600 176.117 0.114 0.000 1.071 172 I CA 0.860 62.178 61.300 0.029 0.000 1.345 172 I CB -0.517 37.606 38.000 0.206 0.000 1.066 172 I HN 0.063 nan 8.210 nan 0.000 0.406 173 K N 0.455 120.939 120.400 0.139 0.000 2.090 173 K HA -0.173 4.143 4.320 -0.006 0.000 0.218 173 K C -1.101 175.575 176.600 0.126 0.000 1.055 173 K CA 1.431 57.810 56.287 0.154 0.000 0.941 173 K CB -2.460 30.029 32.500 -0.019 0.000 0.722 173 K HN 0.316 nan 8.250 nan 0.000 0.458 177 P HA 0.291 nan 4.420 nan 0.000 0.275 177 P C -0.730 176.705 177.300 0.224 0.000 1.266 177 P CA -0.112 63.140 63.100 0.252 0.000 0.793 177 P CB 1.102 32.821 31.700 0.032 0.000 1.074 178 I N 0.618 121.347 120.570 0.265 0.000 2.428 178 I HA 0.069 4.236 4.170 -0.006 0.000 0.296 178 I C 1.306 177.542 176.117 0.198 0.000 0.985 178 I CA -0.470 60.943 61.300 0.188 0.000 1.260 178 I CB 1.483 39.565 38.000 0.137 0.000 1.389 178 I HN 0.142 nan 8.210 nan 0.000 0.484 179 V N 2.847 122.851 119.914 0.151 0.000 3.473 179 V HA 0.221 4.337 4.120 -0.006 0.000 0.253 179 V C -0.102 175.987 176.094 -0.009 0.000 1.340 179 V CA 0.361 62.718 62.300 0.097 0.000 1.103 179 V CB 0.356 32.240 31.823 0.101 0.000 0.881 179 V HN 0.624 nan 8.190 nan 0.000 0.451 180 D N -0.120 120.237 120.400 -0.073 0.000 2.619 180 D HA 0.449 5.085 4.640 -0.006 0.000 0.241 180 D C -0.685 175.259 176.300 -0.593 0.000 1.087 180 D CA 0.090 53.837 54.000 -0.421 0.000 0.851 180 D CB 2.216 42.594 40.800 -0.703 0.000 1.474 180 D HN 0.038 nan 8.370 nan 0.000 0.478 181 S N 1.671 117.026 115.700 -0.576 0.000 2.410 181 S HA 0.352 4.819 4.470 -0.006 0.000 0.304 181 S C -0.707 173.566 174.600 -0.546 0.000 1.095 181 S CA -0.516 57.493 58.200 -0.319 0.000 1.089 181 S CB -0.215 62.909 63.200 -0.126 0.000 0.968 181 S HN 0.249 nan 8.310 nan 0.000 0.480 182 F N 4.165 124.047 119.950 -0.114 0.000 2.848 182 F HA 0.557 5.082 4.527 -0.004 0.000 0.321 182 F C 1.128 176.965 175.800 0.061 0.000 1.281 182 F CA 0.014 57.921 58.000 -0.156 0.000 1.209 182 F CB 0.422 39.129 39.000 -0.489 0.000 1.152 182 F HN 0.894 nan 8.300 nan 0.000 0.521 183 G N 0.205 109.146 108.800 0.235 0.000 2.629 183 G HA2 -0.180 3.777 3.960 -0.006 0.000 0.686 183 G HA3 -0.180 3.777 3.960 -0.006 0.000 0.686 183 G C 0.413 175.443 174.900 0.216 0.000 1.232 183 G CA -1.008 44.238 45.100 0.244 0.000 0.803 183 G HN 0.268 nan 8.290 nan 0.000 0.638 184 K N -0.334 120.164 120.400 0.164 0.000 2.280 184 K HA -0.069 4.247 4.320 -0.006 0.000 0.202 184 K C 1.677 178.344 176.600 0.111 0.000 1.047 184 K CA 1.695 58.052 56.287 0.117 0.000 0.942 184 K CB -0.024 32.528 32.500 0.087 0.000 0.739 184 K HN 0.493 nan 8.250 nan 0.000 0.457 185 D N -0.207 120.270 120.400 0.129 0.000 2.123 185 D HA -0.153 4.483 4.640 -0.006 0.000 0.200 185 D C 1.602 178.005 176.300 0.171 0.000 0.976 185 D CA 0.904 54.976 54.000 0.120 0.000 0.831 185 D CB -0.294 40.566 40.800 0.100 0.000 0.974 185 D HN 0.205 nan 8.370 nan 0.000 0.469 186 Y N 1.865 122.228 120.300 0.104 0.000 2.145 186 Y HA -0.215 4.331 4.550 -0.007 0.000 0.286 186 Y C 1.566 177.497 175.900 0.052 0.000 1.145 186 Y CA 1.691 59.858 58.100 0.113 0.000 1.148 186 Y CB -0.006 38.572 38.460 0.197 0.000 0.981 186 Y HN -0.173 nan 8.280 nan 0.000 0.507 187 D N 0.748 121.207 120.400 0.098 0.000 2.106 187 D HA -0.275 4.362 4.640 -0.006 0.000 0.191 187 D C 2.385 178.674 176.300 -0.019 0.000 0.997 187 D CA 1.589 55.586 54.000 -0.006 0.000 0.834 187 D CB -0.849 39.994 40.800 0.071 0.000 0.956 187 D HN 0.415 nan 8.370 nan 0.000 0.448 188 L N 0.748 121.993 121.223 0.037 0.000 1.978 188 L HA -0.266 4.071 4.340 -0.006 0.000 0.218 188 L C 2.271 179.209 176.870 0.113 0.000 1.075 188 L CA 2.066 56.955 54.840 0.081 0.000 0.767 188 L CB -0.702 41.391 42.059 0.056 0.000 0.890 188 L HN 0.157 nan 8.230 nan 0.000 0.434 189 T N 0.628 115.197 114.554 0.026 0.000 2.652 189 T HA -0.244 4.103 4.350 -0.006 0.000 0.267 189 T C 1.770 176.423 174.700 -0.078 0.000 1.039 189 T CA 1.889 63.997 62.100 0.014 0.000 1.153 189 T CB -0.638 68.243 68.868 0.021 0.000 0.863 189 T HN 0.611 nan 8.240 nan 0.000 0.428 190 I N -0.413 119.923 120.570 -0.390 0.000 2.850 190 I HA -0.132 4.034 4.170 -0.006 0.000 0.266 190 I C 2.190 178.323 176.117 0.026 0.000 1.257 190 I CA 1.421 62.440 61.300 -0.468 0.000 1.465 190 I CB -0.415 37.110 38.000 -0.791 0.000 1.091 190 I HN 0.212 nan 8.210 nan 0.000 0.467 191 Q N 0.740 120.589 119.800 0.083 0.000 2.304 191 Q HA -0.029 4.307 4.340 -0.006 0.000 0.204 191 Q C 2.147 178.173 176.000 0.044 0.000 0.936 191 Q CA 1.372 57.305 55.803 0.215 0.000 0.878 191 Q CB 0.323 29.307 28.738 0.409 0.000 0.983 191 Q HN 0.515 nan 8.270 nan 0.000 0.516 192 T N 0.472 115.080 114.554 0.090 0.000 2.720 192 T HA -0.142 4.204 4.350 -0.006 0.000 0.268 192 T C 1.866 176.457 174.700 -0.181 0.000 1.037 192 T CA 1.266 63.288 62.100 -0.130 0.000 1.144 192 T CB -0.232 68.696 68.868 0.100 0.000 0.864 192 T HN 0.035 nan 8.240 nan 0.000 0.444 193 V N 1.548 121.451 119.914 -0.019 0.000 2.261 193 V HA -0.145 3.971 4.120 -0.006 0.000 0.246 193 V C 2.528 178.505 176.094 -0.194 0.000 1.047 193 V CA 1.547 63.839 62.300 -0.014 0.000 1.015 193 V CB -0.685 31.277 31.823 0.231 0.000 0.642 193 V HN 0.457 nan 8.190 nan 0.000 0.446 194 L N -0.192 120.926 121.223 -0.175 0.000 2.013 194 L HA -0.260 4.076 4.340 -0.006 0.000 0.212 194 L C 2.711 179.331 176.870 -0.416 0.000 1.073 194 L CA 2.018 56.677 54.840 -0.302 0.000 0.753 194 L CB -0.831 41.154 42.059 -0.124 0.000 0.890 194 L HN 0.334 nan 8.230 nan 0.000 0.432 195 K N 0.525 120.652 120.400 -0.455 0.000 1.985 195 K HA -0.184 4.132 4.320 -0.006 0.000 0.210 195 K C 1.841 178.192 176.600 -0.415 0.000 1.047 195 K CA 1.710 57.683 56.287 -0.524 0.000 0.932 195 K CB -0.275 31.738 32.500 -0.813 0.000 0.716 195 K HN 0.333 nan 8.250 nan 0.000 0.439 196 N N 0.918 119.395 118.700 -0.371 0.000 2.149 196 N HA -0.152 4.585 4.740 -0.006 0.000 0.188 196 N C 1.739 177.076 175.510 -0.289 0.000 1.019 196 N CA 1.306 54.193 53.050 -0.271 0.000 0.857 196 N CB -0.301 38.070 38.487 -0.192 0.000 0.997 196 N HN 0.304 nan 8.380 nan 0.000 0.426 197 A N 1.236 123.795 122.820 -0.435 0.000 1.873 197 A HA -0.083 4.233 4.320 -0.006 0.000 0.215 197 A C 2.242 179.448 177.584 -0.630 0.000 1.186 197 A CA 0.953 52.599 52.037 -0.650 0.000 0.616 197 A CB -0.759 17.396 19.000 -1.409 0.000 0.823 197 A HN 0.233 nan 8.150 nan 0.000 0.442 198 L N -0.078 120.803 121.223 -0.569 0.000 2.046 198 L HA -0.114 4.222 4.340 -0.006 0.000 0.208 198 L C 2.363 179.116 176.870 -0.196 0.000 1.077 198 L CA 2.856 57.537 54.840 -0.265 0.000 0.747 198 L CB -1.217 40.717 42.059 -0.208 0.000 0.896 198 L HN 0.371 nan 8.230 nan 0.000 0.432 199 T N 0.262 114.691 114.554 -0.209 0.000 2.652 199 T HA -0.187 4.160 4.350 -0.006 0.000 0.267 199 T C 1.970 176.596 174.700 -0.125 0.000 1.039 199 T CA 2.243 64.257 62.100 -0.144 0.000 1.153 199 T CB -0.376 68.407 68.868 -0.141 0.000 0.863 199 T HN 0.370 nan 8.240 nan 0.000 0.428 200 I N 1.038 121.523 120.570 -0.143 0.000 2.208 200 I HA -0.201 3.966 4.170 -0.006 0.000 0.245 200 I C 2.757 178.782 176.117 -0.153 0.000 1.097 200 I CA 1.002 62.234 61.300 -0.114 0.000 1.363 200 I CB -0.491 37.464 38.000 -0.076 0.000 1.051 200 I HN 0.187 nan 8.210 nan 0.000 0.413 201 S N 0.599 116.161 115.700 -0.229 0.000 2.359 201 S HA -0.079 4.387 4.470 -0.006 0.000 0.224 201 S C 1.234 175.778 174.600 -0.092 0.000 1.035 201 S CA 0.692 58.758 58.200 -0.224 0.000 1.018 201 S CB -0.163 62.944 63.200 -0.156 0.000 0.876 201 S HN 0.110 nan 8.310 nan 0.000 0.448 205 R N 1.117 121.612 120.500 -0.009 0.000 3.527 205 R HA -0.131 4.205 4.340 -0.006 0.000 0.288 205 R C -0.881 175.420 176.300 0.002 0.000 1.146 205 R CA 0.323 56.422 56.100 -0.000 0.000 0.778 205 R CB -1.891 28.410 30.300 0.002 0.000 1.289 205 R HN 0.108 nan 8.270 nan 0.000 0.454 206 N N 1.611 120.309 118.700 -0.003 0.000 2.868 206 N HA 0.087 4.823 4.740 -0.006 0.000 0.252 206 N C 1.412 176.956 175.510 0.058 0.000 1.130 206 N CA -0.107 52.947 53.050 0.007 0.000 1.026 206 N CB 0.359 38.822 38.487 -0.041 0.000 1.335 206 N HN 0.381 nan 8.380 nan 0.000 0.516 207 L N 1.230 122.502 121.223 0.082 0.000 2.051 207 L HA -0.273 4.064 4.340 -0.006 0.000 0.214 207 L C 2.346 179.353 176.870 0.227 0.000 1.076 207 L CA 1.310 56.270 54.840 0.200 0.000 0.758 207 L CB -0.450 41.649 42.059 0.066 0.000 0.890 207 L HN 0.369 nan 8.230 nan 0.000 0.433 208 K N 0.656 121.124 120.400 0.112 0.000 1.978 208 K HA -0.202 4.115 4.320 -0.006 0.000 0.214 208 K C 1.986 178.618 176.600 0.053 0.000 1.049 208 K CA 1.677 58.009 56.287 0.075 0.000 0.939 208 K CB -0.283 32.240 32.500 0.039 0.000 0.721 208 K HN 0.126 nan 8.250 nan 0.000 0.441 209 E N 0.307 120.531 120.200 0.040 0.000 2.153 209 E HA -0.122 4.225 4.350 -0.006 0.000 0.194 209 E C 1.968 178.612 176.600 0.074 0.000 0.988 209 E CA 1.127 57.549 56.400 0.037 0.000 0.811 209 E CB -0.461 29.257 29.700 0.030 0.000 0.746 209 E HN 0.451 nan 8.360 nan 0.000 0.466 210 A N 1.309 124.175 122.820 0.076 0.000 1.851 210 A HA -0.278 4.039 4.320 -0.006 0.000 0.216 210 A C 2.193 179.714 177.584 -0.104 0.000 1.195 210 A CA 1.976 54.046 52.037 0.056 0.000 0.622 210 A CB -0.720 18.371 19.000 0.152 0.000 0.831 210 A HN 0.272 nan 8.150 nan 0.000 0.444 211 Q N -2.225 117.460 119.800 -0.191 0.000 2.224 211 Q HA -0.208 4.128 4.340 -0.006 0.000 0.203 211 Q C 1.832 177.744 176.000 -0.145 0.000 0.970 211 Q CA 1.580 57.204 55.803 -0.297 0.000 0.865 211 Q CB -0.261 28.363 28.738 -0.191 0.000 0.922 211 Q HN 0.797 nan 8.270 nan 0.000 0.445 212 Y N -0.034 120.116 120.300 -0.250 0.000 2.128 212 Y HA -0.290 4.257 4.550 -0.005 0.000 0.284 212 Y C 1.204 176.872 175.900 -0.387 0.000 1.154 212 Y CA 1.828 59.716 58.100 -0.352 0.000 1.149 212 Y CB -0.549 37.598 38.460 -0.520 0.000 0.976 212 Y HN 0.170 nan 8.280 nan 0.000 0.505 213 Y N -0.419 119.690 120.300 -0.318 0.000 2.395 213 Y HA -0.071 4.475 4.550 -0.006 0.000 0.293 213 Y C 2.457 178.201 175.900 -0.260 0.000 1.123 213 Y CA 1.037 58.889 58.100 -0.415 0.000 1.227 213 Y CB -0.582 37.707 38.460 -0.285 0.000 1.012 213 Y HN 0.101 nan 8.280 nan 0.000 0.552 214 I N 0.031 120.543 120.570 -0.097 0.000 2.454 214 I HA -0.299 3.868 4.170 -0.006 0.000 0.254 214 I C 1.397 177.493 176.117 -0.034 0.000 1.156 214 I CA 1.524 62.776 61.300 -0.079 0.000 1.433 214 I CB -0.346 37.529 38.000 -0.209 0.000 1.082 214 I HN 0.373 nan 8.210 nan 0.000 0.432 215 N N -0.423 118.213 118.700 -0.107 0.000 2.402 215 N HA -0.088 4.649 4.740 -0.006 0.000 0.174 215 N C 1.764 177.227 175.510 -0.078 0.000 1.027 215 N CA 0.158 53.162 53.050 -0.077 0.000 0.891 215 N CB 0.200 38.635 38.487 -0.086 0.000 1.016 215 N HN 0.210 nan 8.380 nan 0.000 0.439 216 Q N 0.374 120.047 119.800 -0.212 0.000 2.170 216 Q HA -0.105 4.231 4.340 -0.006 0.000 0.203 216 Q C 1.589 177.598 176.000 0.016 0.000 0.976 216 Q CA 1.088 56.774 55.803 -0.195 0.000 0.858 216 Q CB -0.287 28.130 28.738 -0.535 0.000 0.907 216 Q HN 0.387 nan 8.270 nan 0.000 0.433 217 F N 1.891 121.778 119.950 -0.105 0.000 2.149 217 F HA -0.069 4.455 4.527 -0.005 0.000 0.294 217 F C 1.961 177.759 175.800 -0.004 0.000 1.095 217 F CA 1.023 58.998 58.000 -0.042 0.000 1.276 217 F CB 0.128 39.095 39.000 -0.055 0.000 1.023 217 F HN -0.034 nan 8.300 nan 0.000 0.480 218 E N -0.628 119.559 120.200 -0.022 0.000 2.331 218 E HA -0.250 4.096 4.350 -0.006 0.000 0.199 218 E C 1.807 178.347 176.600 -0.099 0.000 1.008 218 E CA 1.111 57.453 56.400 -0.097 0.000 0.843 218 E CB -0.520 29.183 29.700 0.005 0.000 0.761 218 E HN 0.591 nan 8.360 nan 0.000 0.507 219 H N 0.066 119.051 119.070 -0.140 0.000 2.384 219 H HA 0.126 4.680 4.556 -0.004 0.000 0.300 219 H C 2.092 177.347 175.328 -0.122 0.000 1.057 219 H CA 0.851 56.839 56.048 -0.099 0.000 1.370 219 H CB -0.117 29.616 29.762 -0.047 0.000 1.417 219 H HN 0.018 nan 8.280 nan 0.000 0.527 220 L N 0.424 121.551 121.223 -0.160 0.000 2.129 220 L HA -0.229 4.107 4.340 -0.006 0.000 0.212 220 L C 2.180 178.881 176.870 -0.281 0.000 1.087 220 L CA 1.528 56.247 54.840 -0.202 0.000 0.757 220 L CB -0.401 41.552 42.059 -0.177 0.000 0.896 220 L HN 0.300 nan 8.230 nan 0.000 0.434 221 K N -0.379 119.815 120.400 -0.343 0.000 2.280 221 K HA -0.128 4.189 4.320 -0.006 0.000 0.202 221 K C 1.822 178.290 176.600 -0.220 0.000 1.047 221 K CA 1.718 57.837 56.287 -0.280 0.000 0.942 221 K CB -0.174 32.158 32.500 -0.279 0.000 0.739 221 K HN 0.495 nan 8.250 nan 0.000 0.457 222 T N -1.693 112.696 114.554 -0.274 0.000 3.086 222 T HA 0.230 4.577 4.350 -0.006 0.000 0.250 222 T C 0.700 175.262 174.700 -0.230 0.000 1.074 222 T CA -0.270 61.686 62.100 -0.239 0.000 0.988 222 T CB -0.108 68.606 68.868 -0.257 0.000 0.988 222 T HN -0.067 nan 8.240 nan 0.000 0.530 223 I N 2.245 122.673 120.570 -0.237 0.000 2.474 223 I HA 0.218 4.385 4.170 -0.006 0.000 0.287 223 I C 0.599 176.643 176.117 -0.122 0.000 1.048 223 I CA -0.862 60.335 61.300 -0.173 0.000 1.383 223 I CB 1.077 38.987 38.000 -0.150 0.000 1.412 223 I HN 0.108 nan 8.210 nan 0.000 0.531 224 K N 7.064 127.403 120.400 -0.101 0.000 2.447 224 K HA -0.030 4.286 4.320 -0.006 0.000 0.281 224 K C 0.068 176.622 176.600 -0.077 0.000 1.031 224 K CA 0.136 56.374 56.287 -0.081 0.000 1.019 224 K CB 0.190 32.647 32.500 -0.071 0.000 0.918 224 K HN 0.668 nan 8.250 nan 0.000 0.476 225 N N 2.022 120.685 118.700 -0.061 0.000 2.740 225 N HA -0.245 4.491 4.740 -0.006 0.000 0.248 225 N C -0.831 174.655 175.510 -0.040 0.000 1.062 225 N CA 0.765 53.788 53.050 -0.045 0.000 0.704 225 N CB -1.051 37.413 38.487 -0.039 0.000 0.968 225 N HN 0.524 nan 8.380 nan 0.000 0.547 226 I N 0.851 121.391 120.570 -0.051 0.000 2.312 226 I HA 0.146 4.313 4.170 -0.006 0.000 0.290 226 I C 0.077 176.175 176.117 -0.031 0.000 1.008 226 I CA -0.434 60.842 61.300 -0.040 0.000 1.226 226 I CB 1.042 39.001 38.000 -0.069 0.000 1.371 226 I HN 0.053 nan 8.210 nan 0.000 0.468 227 S N 8.530 124.228 115.700 -0.003 0.000 3.065 227 S HA 0.315 4.782 4.470 -0.006 0.000 0.311 227 S C 0.249 174.849 174.600 0.001 0.000 1.204 227 S CA -0.477 57.721 58.200 -0.003 0.000 1.040 227 S CB -0.666 62.542 63.200 0.013 0.000 1.436 227 S HN 0.370 nan 8.310 nan 0.000 0.532 228 I N 3.444 124.006 120.570 -0.013 0.000 2.648 228 I HA 0.042 4.209 4.170 -0.006 0.000 0.284 228 I C 1.023 177.163 176.117 0.040 0.000 1.153 228 I CA -0.074 61.242 61.300 0.027 0.000 1.426 228 I CB -0.006 37.986 38.000 -0.015 0.000 1.381 228 I HN 0.485 nan 8.210 nan 0.000 0.571 229 N N 4.609 123.364 118.700 0.093 0.000 2.442 229 N HA 0.056 4.792 4.740 -0.006 0.000 0.265 229 N C 1.116 176.630 175.510 0.005 0.000 1.138 229 N CA 0.255 53.282 53.050 -0.039 0.000 0.956 229 N CB 1.532 39.879 38.487 -0.234 0.000 1.067 229 N HN 0.787 nan 8.380 nan 0.000 0.474 230 G N 3.521 112.242 108.800 -0.133 0.000 2.446 230 G HA2 -0.275 3.681 3.960 -0.006 0.000 0.217 230 G HA3 -0.275 3.681 3.960 -0.006 0.000 0.217 230 G C 0.892 175.776 174.900 -0.027 0.000 1.168 230 G CA 0.833 45.852 45.100 -0.135 0.000 0.771 230 G HN 0.653 nan 8.290 nan 0.000 0.551 231 Y N -0.132 120.198 120.300 0.049 0.000 2.181 231 Y HA -0.057 4.490 4.550 -0.004 0.000 0.288 231 Y C 2.624 178.698 175.900 0.290 0.000 1.146 231 Y CA 0.711 58.915 58.100 0.172 0.000 1.164 231 Y CB -0.915 37.607 38.460 0.103 0.000 0.982 231 Y HN 0.342 nan 8.280 nan 0.000 0.515 232 Y N -0.536 119.889 120.300 0.207 0.000 2.200 232 Y HA -0.263 4.284 4.550 -0.005 0.000 0.290 232 Y C 2.370 178.246 175.900 -0.039 0.000 1.137 232 Y CA 0.582 58.701 58.100 0.032 0.000 1.163 232 Y CB -0.152 38.295 38.460 -0.022 0.000 0.988 232 Y HN 0.109 nan 8.280 nan 0.000 0.518 233 D N 0.579 121.158 120.400 0.297 0.000 2.178 233 D HA -0.161 4.475 4.640 -0.006 0.000 0.201 233 D C 1.908 178.332 176.300 0.207 0.000 0.980 233 D CA 0.801 54.990 54.000 0.315 0.000 0.842 233 D CB -0.106 40.897 40.800 0.338 0.000 0.948 233 D HN 0.183 nan 8.370 nan 0.000 0.472 234 L N 0.678 122.040 121.223 0.232 0.000 2.127 234 L HA 0.082 4.419 4.340 -0.006 0.000 0.203 234 L C 2.172 179.256 176.870 0.356 0.000 1.080 234 L CA 1.577 56.558 54.840 0.235 0.000 0.768 234 L CB -0.744 41.408 42.059 0.154 0.000 0.924 234 L HN 0.024 nan 8.230 nan 0.000 0.444 235 E N -0.417 120.031 120.200 0.413 0.000 2.047 235 E HA -0.215 4.131 4.350 -0.006 0.000 0.191 235 E C 2.301 179.008 176.600 0.179 0.000 0.987 235 E CA 1.458 58.018 56.400 0.267 0.000 0.799 235 E CB -0.133 29.601 29.700 0.058 0.000 0.752 235 E HN 0.543 nan 8.360 nan 0.000 0.449 236 I N 1.482 122.054 120.570 0.002 0.000 2.226 236 I HA -0.285 3.881 4.170 -0.006 0.000 0.245 236 I C 2.529 178.633 176.117 -0.022 0.000 1.100 236 I CA 0.833 62.052 61.300 -0.135 0.000 1.374 236 I CB -0.425 37.294 38.000 -0.469 0.000 1.057 236 I HN 0.234 nan 8.210 nan 0.000 0.413 237 N N 0.388 119.127 118.700 0.065 0.000 2.364 237 N HA -0.244 4.492 4.740 -0.006 0.000 0.183 237 N C 1.862 177.431 175.510 0.098 0.000 1.022 237 N CA 1.226 54.328 53.050 0.087 0.000 0.883 237 N CB -0.012 38.544 38.487 0.115 0.000 0.965 237 N HN 0.506 nan 8.380 nan 0.000 0.438 238 Y N 1.169 121.487 120.300 0.031 0.000 2.133 238 Y HA -0.085 4.461 4.550 -0.006 0.000 0.287 238 Y C 2.241 178.132 175.900 -0.014 0.000 1.134 238 Y CA 1.287 59.396 58.100 0.015 0.000 1.133 238 Y CB -0.498 37.985 38.460 0.038 0.000 0.987 238 Y HN -0.072 nan 8.280 nan 0.000 0.502 239 L N 1.029 122.019 121.223 -0.389 0.000 2.079 239 L HA -0.233 4.103 4.340 -0.006 0.000 0.210 239 L C 2.585 179.329 176.870 -0.210 0.000 1.081 239 L CA 2.028 56.602 54.840 -0.443 0.000 0.752 239 L CB -0.638 41.293 42.059 -0.213 0.000 0.896 239 L HN 0.239 nan 8.230 nan 0.000 0.433 240 K N -0.501 119.834 120.400 -0.108 0.000 2.280 240 K HA -0.177 4.139 4.320 -0.006 0.000 0.202 240 K C 2.150 178.777 176.600 0.045 0.000 1.047 240 K CA 0.981 57.256 56.287 -0.019 0.000 0.942 240 K CB 0.176 32.672 32.500 -0.007 0.000 0.739 240 K HN 0.275 nan 8.250 nan 0.000 0.457 241 Q N 0.238 120.015 119.800 -0.038 0.000 2.123 241 Q HA -0.011 4.325 4.340 -0.006 0.000 0.196 241 Q C 2.074 178.051 176.000 -0.039 0.000 0.958 241 Q CA 0.658 56.450 55.803 -0.018 0.000 0.841 241 Q CB 0.039 28.754 28.738 -0.038 0.000 0.915 241 Q HN 0.326 nan 8.270 nan 0.000 0.455 242 I N 0.566 121.014 120.570 -0.204 0.000 2.361 242 I HA -0.254 3.912 4.170 -0.006 0.000 0.251 242 I C 2.201 178.337 176.117 0.032 0.000 1.133 242 I CA 1.085 62.285 61.300 -0.165 0.000 1.413 242 I CB -1.046 36.722 38.000 -0.387 0.000 1.073 242 I HN 0.171 nan 8.210 nan 0.000 0.424 243 Y N 2.268 122.517 120.300 -0.084 0.000 2.070 243 Y HA -0.299 4.248 4.550 -0.006 0.000 0.280 243 Y C 2.724 178.635 175.900 0.018 0.000 1.148 243 Y CA 1.966 60.046 58.100 -0.033 0.000 1.125 243 Y CB -0.514 37.920 38.460 -0.044 0.000 0.975 243 Y HN 0.218 nan 8.280 nan 0.000 0.492 244 Q N -1.176 118.674 119.800 0.083 0.000 2.234 244 Q HA -0.220 4.116 4.340 -0.006 0.000 0.206 244 Q C 2.073 178.088 176.000 0.025 0.000 0.980 244 Q CA 1.758 57.575 55.803 0.024 0.000 0.869 244 Q CB -0.454 28.351 28.738 0.113 0.000 0.912 244 Q HN 0.560 nan 8.270 nan 0.000 0.436 245 F N 0.973 120.885 119.950 -0.064 0.000 2.074 245 F HA -0.117 4.407 4.527 -0.006 0.000 0.293 245 F C 1.741 177.516 175.800 -0.042 0.000 1.116 245 F CA 1.134 59.125 58.000 -0.015 0.000 1.212 245 F CB -0.234 38.780 39.000 0.024 0.000 0.998 245 F HN -0.066 nan 8.300 nan 0.000 0.471 246 L N -0.448 120.728 121.223 -0.079 0.000 2.127 246 L HA -0.249 4.087 4.340 -0.006 0.000 0.211 246 L C 2.219 178.928 176.870 -0.268 0.000 1.089 246 L CA 1.646 56.371 54.840 -0.190 0.000 0.757 246 L CB -1.272 40.721 42.059 -0.110 0.000 0.899 246 L HN 0.229 nan 8.230 nan 0.000 0.434 247 T N -0.608 113.757 114.554 -0.315 0.000 2.643 247 T HA -0.107 4.240 4.350 -0.006 0.000 0.256 247 T C 0.793 175.372 174.700 -0.201 0.000 1.061 247 T CA 1.419 63.344 62.100 -0.292 0.000 1.163 247 T CB -0.136 68.519 68.868 -0.354 0.000 0.865 247 T HN 0.461 nan 8.240 nan 0.000 0.407 248 D N 0.618 120.915 120.400 -0.171 0.000 2.607 248 D HA 0.106 4.743 4.640 -0.006 0.000 0.318 248 D C -0.747 175.467 176.300 -0.144 0.000 1.212 248 D CA -0.539 53.384 54.000 -0.128 0.000 0.861 248 D CB 0.221 40.981 40.800 -0.066 0.000 1.064 248 D HN -0.099 nan 8.370 nan 0.000 0.500 249 K N 1.688 121.913 120.400 -0.291 0.000 4.704 249 K HA -0.211 4.106 4.320 -0.006 0.000 0.263 249 K C -0.002 176.561 176.600 -0.062 0.000 0.677 249 K CA 0.393 56.438 56.287 -0.404 0.000 0.608 249 K CB -1.166 31.162 32.500 -0.287 0.000 2.194 249 K HN 0.506 nan 8.250 nan 0.000 0.377 250 N N 2.778 121.535 118.700 0.095 0.000 2.425 250 N HA 0.096 4.833 4.740 -0.006 0.000 0.268 250 N C 1.061 176.794 175.510 0.372 0.000 0.991 250 N CA -0.473 52.698 53.050 0.202 0.000 0.931 250 N CB 0.649 39.228 38.487 0.153 0.000 1.130 250 N HN 0.037 nan 8.380 nan 0.000 0.493 251 I N 2.426 123.154 120.570 0.263 0.000 2.202 251 I HA -0.193 3.973 4.170 -0.006 0.000 0.242 251 I C 1.458 177.679 176.117 0.174 0.000 1.091 251 I CA 1.006 62.443 61.300 0.228 0.000 1.368 251 I CB -0.623 37.464 38.000 0.145 0.000 1.058 251 I HN 0.557 nan 8.210 nan 0.000 0.410 252 D N 0.663 121.144 120.400 0.134 0.000 2.190 252 D HA -0.135 4.501 4.640 -0.006 0.000 0.200 252 D C 2.290 178.649 176.300 0.099 0.000 0.992 252 D CA 1.233 55.293 54.000 0.099 0.000 0.854 252 D CB 0.124 40.972 40.800 0.079 0.000 0.936 252 D HN 0.242 nan 8.370 nan 0.000 0.462 253 S N -0.333 115.449 115.700 0.136 0.000 2.371 253 S HA -0.142 4.324 4.470 -0.006 0.000 0.224 253 S C 1.808 176.426 174.600 0.031 0.000 1.029 253 S CA 0.256 58.522 58.200 0.110 0.000 0.978 253 S CB -0.280 63.025 63.200 0.175 0.000 0.833 253 S HN 0.328 nan 8.310 nan 0.000 0.466 254 Y N 2.354 122.585 120.300 -0.115 0.000 2.242 254 Y HA -0.010 4.537 4.550 -0.006 0.000 0.291 254 Y C 1.823 177.590 175.900 -0.221 0.000 1.137 254 Y CA 1.035 58.888 58.100 -0.412 0.000 1.181 254 Y CB -0.311 37.681 38.460 -0.780 0.000 0.989 254 Y HN 0.147 nan 8.280 nan 0.000 0.527 255 L N -0.305 120.967 121.223 0.082 0.000 2.027 255 L HA -0.245 4.091 4.340 -0.006 0.000 0.206 255 L C 2.138 179.014 176.870 0.010 0.000 1.074 255 L CA 1.285 56.163 54.840 0.064 0.000 0.745 255 L CB -0.713 41.388 42.059 0.070 0.000 0.898 255 L HN 0.244 nan 8.230 nan 0.000 0.433 256 N N 0.537 119.244 118.700 0.012 0.000 2.149 256 N HA -0.188 4.549 4.740 -0.006 0.000 0.188 256 N C 1.846 177.371 175.510 0.025 0.000 1.019 256 N CA 1.647 54.709 53.050 0.020 0.000 0.857 256 N CB -0.225 38.281 38.487 0.031 0.000 0.997 256 N HN 0.334 nan 8.380 nan 0.000 0.426 257 A N 0.921 123.726 122.820 -0.024 0.000 1.873 257 A HA -0.066 4.250 4.320 -0.006 0.000 0.215 257 A C 2.590 180.203 177.584 0.048 0.000 1.186 257 A CA 1.275 53.361 52.037 0.080 0.000 0.616 257 A CB -0.819 18.122 19.000 -0.099 0.000 0.823 257 A HN 0.091 nan 8.150 nan 0.000 0.442 258 V N 1.094 120.957 119.914 -0.085 0.000 2.255 258 V HA -0.315 3.802 4.120 -0.006 0.000 0.247 258 V C 2.507 178.608 176.094 0.011 0.000 1.051 258 V CA 2.501 64.775 62.300 -0.044 0.000 1.018 258 V CB -1.199 30.617 31.823 -0.012 0.000 0.641 258 V HN 0.793 nan 8.190 nan 0.000 0.445 259 N N 0.521 119.231 118.700 0.017 0.000 2.036 259 N HA -0.203 4.534 4.740 -0.006 0.000 0.195 259 N C 1.617 177.133 175.510 0.010 0.000 1.037 259 N CA 2.165 55.225 53.050 0.017 0.000 0.855 259 N CB -0.389 38.108 38.487 0.016 0.000 1.033 259 N HN 0.505 nan 8.380 nan 0.000 0.423 260 I N 0.141 120.731 120.570 0.033 0.000 2.264 260 I HA -0.251 3.915 4.170 -0.006 0.000 0.248 260 I C 2.060 178.220 176.117 0.073 0.000 1.111 260 I CA 0.902 62.225 61.300 0.039 0.000 1.382 260 I CB -0.289 37.790 38.000 0.132 0.000 1.060 260 I HN 0.243 nan 8.210 nan 0.000 0.418 261 I N 0.714 121.320 120.570 0.060 0.000 2.226 261 I HA -0.318 3.849 4.170 -0.006 0.000 0.245 261 I C 2.217 178.404 176.117 0.117 0.000 1.100 261 I CA 1.601 62.948 61.300 0.079 0.000 1.374 261 I CB -0.437 37.535 38.000 -0.047 0.000 1.057 261 I HN 0.301 nan 8.210 nan 0.000 0.413 262 N N 0.806 119.523 118.700 0.028 0.000 2.309 262 N HA -0.116 4.620 4.740 -0.006 0.000 0.182 262 N C 1.757 177.186 175.510 -0.135 0.000 1.018 262 N CA 0.836 53.849 53.050 -0.061 0.000 0.876 262 N CB 0.080 38.561 38.487 -0.011 0.000 0.972 262 N HN 0.139 nan 8.380 nan 0.000 0.434 263 I N -0.047 120.453 120.570 -0.117 0.000 2.286 263 I HA -0.222 3.944 4.170 -0.006 0.000 0.248 263 I C 1.173 177.134 176.117 -0.259 0.000 1.115 263 I CA 1.033 62.214 61.300 -0.198 0.000 1.392 263 I CB -0.935 36.911 38.000 -0.258 0.000 1.065 263 I HN 0.149 nan 8.210 nan 0.000 0.418 264 F N 1.193 121.050 119.950 -0.155 0.000 2.293 264 F HA -0.168 4.356 4.527 -0.005 0.000 0.300 264 F C 2.514 178.141 175.800 -0.289 0.000 1.086 264 F CA 1.299 59.198 58.000 -0.168 0.000 1.375 264 F CB -0.419 38.503 39.000 -0.130 0.000 1.045 264 F HN 0.061 nan 8.300 nan 0.000 0.516 265 K N 0.843 121.028 120.400 -0.359 0.000 2.021 265 K HA -0.088 4.228 4.320 -0.006 0.000 0.205 265 K C 2.140 178.594 176.600 -0.243 0.000 1.047 265 K CA 1.169 57.127 56.287 -0.548 0.000 0.943 265 K CB -0.338 31.608 32.500 -0.922 0.000 0.725 265 K HN 0.170 nan 8.250 nan 0.000 0.439 266 I N 2.189 122.643 120.570 -0.194 0.000 2.236 266 I HA -0.276 3.890 4.170 -0.006 0.000 0.249 266 I C 2.107 178.174 176.117 -0.083 0.000 1.102 266 I CA 1.384 62.616 61.300 -0.113 0.000 1.365 266 I CB -0.247 37.694 38.000 -0.099 0.000 1.051 266 I HN 0.377 nan 8.210 nan 0.000 0.420 267 I N -2.081 118.436 120.570 -0.088 0.000 3.861 267 I HA 0.399 4.565 4.170 -0.006 0.000 0.329 267 I C 1.225 177.330 176.117 -0.019 0.000 1.321 267 I CA 0.443 61.715 61.300 -0.046 0.000 1.126 267 I CB -0.053 37.923 38.000 -0.040 0.000 1.018 267 I HN 0.221 nan 8.210 nan 0.000 0.407 268 G N 2.038 110.816 108.800 -0.037 0.000 2.143 268 G HA2 -0.247 3.710 3.960 -0.006 0.000 0.248 268 G HA3 -0.247 3.710 3.960 -0.006 0.000 0.248 268 G C 0.193 175.080 174.900 -0.021 0.000 0.991 268 G CA -0.122 44.965 45.100 -0.022 0.000 0.689 268 G HN 0.392 nan 8.290 nan 0.000 0.522 269 K N 0.605 120.999 120.400 -0.010 0.000 2.502 269 K HA 0.265 4.582 4.320 -0.006 0.000 0.244 269 K C 1.389 177.965 176.600 -0.039 0.000 1.249 269 K CA -0.040 56.222 56.287 -0.042 0.000 1.193 269 K CB 0.779 33.286 32.500 0.012 0.000 1.674 269 K HN 0.509 nan 8.250 nan 0.000 0.302 270 E N 1.772 121.951 120.200 -0.034 0.000 2.095 270 E HA -0.266 4.081 4.350 -0.006 0.000 0.212 270 E C 0.933 177.463 176.600 -0.116 0.000 1.044 270 E CA 2.108 58.499 56.400 -0.016 0.000 0.857 270 E CB 0.235 29.930 29.700 -0.008 0.000 0.764 270 E HN 0.376 nan 8.360 nan 0.000 0.462 271 D N -0.257 120.046 120.400 -0.161 0.000 2.108 271 D HA -0.196 4.440 4.640 -0.006 0.000 0.190 271 D C 2.199 178.336 176.300 -0.272 0.000 0.995 271 D CA 1.744 55.609 54.000 -0.224 0.000 0.834 271 D CB -0.440 40.245 40.800 -0.191 0.000 0.967 271 D HN 0.312 nan 8.370 nan 0.000 0.446 272 I N 0.492 120.888 120.570 -0.289 0.000 2.423 272 I HA -0.266 3.901 4.170 -0.006 0.000 0.254 272 I C 2.472 178.344 176.117 -0.409 0.000 1.151 272 I CA 0.978 62.022 61.300 -0.427 0.000 1.421 272 I CB -0.384 37.222 38.000 -0.657 0.000 1.079 272 I HN 0.193 nan 8.210 nan 0.000 0.431 273 H N 1.121 119.978 119.070 -0.355 0.000 2.333 273 H HA -0.125 4.427 4.556 -0.006 0.000 0.302 273 H C 2.495 177.666 175.328 -0.263 0.000 1.075 273 H CA 1.042 56.936 56.048 -0.257 0.000 1.348 273 H CB 0.148 29.832 29.762 -0.131 0.000 1.393 273 H HN 0.116 nan 8.280 nan 0.000 0.509 274 R N 0.750 120.959 120.500 -0.486 0.000 2.105 274 R HA -0.131 4.205 4.340 -0.006 0.000 0.239 274 R C 2.577 178.639 176.300 -0.397 0.000 1.135 274 R CA 1.386 57.044 56.100 -0.736 0.000 0.967 274 R CB -0.488 29.213 30.300 -0.998 0.000 0.861 274 R HN 0.291 nan 8.270 nan 0.000 0.442 275 S N 0.334 115.823 115.700 -0.351 0.000 2.343 275 S HA -0.128 4.339 4.470 -0.006 0.000 0.219 275 S C 2.010 176.437 174.600 -0.289 0.000 1.033 275 S CA 1.102 59.131 58.200 -0.285 0.000 1.014 275 S CB -0.165 62.863 63.200 -0.286 0.000 0.915 275 S HN 0.242 nan 8.310 nan 0.000 0.435 276 L N 1.513 122.518 121.223 -0.364 0.000 2.131 276 L HA 0.034 4.371 4.340 -0.006 0.000 0.210 276 L C 2.583 179.259 176.870 -0.324 0.000 1.092 276 L CA 1.090 55.687 54.840 -0.406 0.000 0.759 276 L CB -1.133 40.554 42.059 -0.620 0.000 0.903 276 L HN 0.218 nan 8.230 nan 0.000 0.435 277 V N -0.648 119.073 119.914 -0.323 0.000 2.407 277 V HA -0.278 3.838 4.120 -0.006 0.000 0.248 277 V C 2.439 178.341 176.094 -0.320 0.000 1.055 277 V CA 1.611 63.758 62.300 -0.256 0.000 1.049 277 V CB -0.279 31.423 31.823 -0.202 0.000 0.662 277 V HN 0.504 nan 8.190 nan 0.000 0.455 278 E N -0.501 119.480 120.200 -0.365 0.000 2.072 278 E HA -0.257 4.090 4.350 -0.006 0.000 0.191 278 E C 2.215 178.586 176.600 -0.382 0.000 0.985 278 E CA 1.298 57.352 56.400 -0.577 0.000 0.801 278 E CB -0.069 29.446 29.700 -0.309 0.000 0.750 278 E HN 0.699 nan 8.360 nan 0.000 0.452 279 E N 0.839 120.902 120.200 -0.228 0.000 2.038 279 E HA -0.230 4.117 4.350 -0.006 0.000 0.195 279 E C 2.141 178.696 176.600 -0.075 0.000 1.000 279 E CA 0.875 57.205 56.400 -0.116 0.000 0.803 279 E CB -0.035 29.636 29.700 -0.048 0.000 0.750 279 E HN 0.097 nan 8.360 nan 0.000 0.448 280 L N 0.912 122.090 121.223 -0.075 0.000 2.131 280 L HA -0.136 4.200 4.340 -0.006 0.000 0.210 280 L C 2.176 179.017 176.870 -0.048 0.000 1.092 280 L CA 2.078 56.885 54.840 -0.055 0.000 0.759 280 L CB -0.712 41.293 42.059 -0.091 0.000 0.903 280 L HN 0.160 nan 8.230 nan 0.000 0.435 281 T N -0.653 113.831 114.554 -0.118 0.000 2.777 281 T HA -0.164 4.182 4.350 -0.006 0.000 0.266 281 T C 1.870 176.558 174.700 -0.020 0.000 1.040 281 T CA 1.627 63.677 62.100 -0.082 0.000 1.141 281 T CB -0.113 68.598 68.868 -0.262 0.000 0.868 281 T HN 0.365 nan 8.240 nan 0.000 0.444 282 K N 0.433 120.798 120.400 -0.059 0.000 2.103 282 K HA 0.084 4.401 4.320 -0.006 0.000 0.204 282 K C 2.157 178.783 176.600 0.043 0.000 1.052 282 K CA 0.683 56.969 56.287 -0.002 0.000 0.945 282 K CB -0.101 32.383 32.500 -0.026 0.000 0.722 282 K HN 0.216 nan 8.250 nan 0.000 0.443 283 I N 1.273 121.870 120.570 0.044 0.000 2.252 283 I HA -0.200 3.966 4.170 -0.006 0.000 0.245 283 I C 2.040 178.263 176.117 0.178 0.000 1.102 283 I CA 1.419 62.774 61.300 0.091 0.000 1.385 283 I CB -0.844 37.196 38.000 0.067 0.000 1.064 283 I HN 0.044 nan 8.210 nan 0.000 0.414 284 S N 1.072 116.887 115.700 0.191 0.000 2.383 284 S HA -0.087 4.380 4.470 -0.006 0.000 0.227 284 S C 2.246 177.013 174.600 0.278 0.000 1.026 284 S CA 1.171 59.552 58.200 0.302 0.000 0.981 284 S CB -0.268 63.085 63.200 0.255 0.000 0.818 284 S HN 0.527 nan 8.310 nan 0.000 0.472 285 A N 2.347 125.274 122.820 0.178 0.000 1.865 285 A HA -0.151 4.165 4.320 -0.006 0.000 0.217 285 A C 2.028 179.686 177.584 0.124 0.000 1.191 285 A CA 1.432 53.553 52.037 0.140 0.000 0.623 285 A CB -0.504 18.557 19.000 0.101 0.000 0.826 285 A HN 0.400 nan 8.150 nan 0.000 0.444 286 K N -0.315 120.153 120.400 0.112 0.000 2.211 286 K HA -0.118 4.199 4.320 -0.006 0.000 0.204 286 K C 0.723 177.386 176.600 0.106 0.000 1.047 286 K CA 1.164 57.505 56.287 0.090 0.000 0.935 286 K CB -0.078 32.467 32.500 0.075 0.000 0.728 286 K HN 0.433 nan 8.250 nan 0.000 0.452 287 E N 0.959 121.264 120.200 0.175 0.000 2.419 287 E HA 0.021 4.367 4.350 -0.006 0.000 0.190 287 E C -0.536 176.170 176.600 0.176 0.000 1.040 287 E CA -0.042 56.480 56.400 0.203 0.000 0.900 287 E CB 0.312 30.233 29.700 0.369 0.000 1.054 287 E HN 0.012 nan 8.360 nan 0.000 0.462 288 K N 0.369 120.842 120.400 0.123 0.000 4.405 288 K HA -0.201 4.116 4.320 -0.006 0.000 0.287 288 K C -0.748 175.868 176.600 0.026 0.000 0.905 288 K CA 0.627 56.941 56.287 0.046 0.000 0.867 288 K CB -1.792 30.686 32.500 -0.036 0.000 1.652 288 K HN 0.108 nan 8.250 nan 0.000 0.435 289 F N -0.628 119.359 119.950 0.062 0.000 2.604 289 F HA 0.209 4.733 4.527 -0.005 0.000 0.316 289 F C 0.130 175.954 175.800 0.041 0.000 1.136 289 F CA -0.603 57.424 58.000 0.046 0.000 0.989 289 F CB 1.910 40.958 39.000 0.079 0.000 1.258 289 F HN -0.023 nan 8.300 nan 0.000 0.451 290 T N 6.151 120.946 114.554 0.402 0.000 2.771 290 T HA 0.485 4.831 4.350 -0.006 0.000 0.291 290 T C -2.380 172.426 174.700 0.176 0.000 0.954 290 T CA -0.995 61.239 62.100 0.224 0.000 1.045 290 T CB 1.210 70.168 68.868 0.150 0.000 0.917 290 T HN 0.166 nan 8.240 nan 0.000 0.484 291 P HA 0.373 nan 4.420 nan 0.000 0.277 291 P C -2.644 174.713 177.300 0.095 0.000 1.271 291 P CA -1.803 61.367 63.100 0.116 0.000 0.795 291 P CB -0.402 31.377 31.700 0.131 0.000 1.101 292 P HA -0.039 nan 4.420 nan 0.000 0.265 292 P C 0.963 178.311 177.300 0.081 0.000 1.193 292 P CA -0.024 63.127 63.100 0.084 0.000 0.765 292 P CB 0.307 32.066 31.700 0.099 0.000 0.823 293 K N 5.258 125.694 120.400 0.059 0.000 2.107 293 K HA -0.286 4.031 4.320 -0.006 0.000 0.211 293 K C 1.512 178.133 176.600 0.034 0.000 1.049 293 K CA 2.190 58.502 56.287 0.041 0.000 0.927 293 K CB -1.094 31.418 32.500 0.020 0.000 0.714 293 K HN 0.538 nan 8.250 nan 0.000 0.452 294 E N 1.092 121.321 120.200 0.049 0.000 2.058 294 E HA -0.185 4.161 4.350 -0.006 0.000 0.194 294 E C 2.099 178.790 176.600 0.153 0.000 0.997 294 E CA 2.140 58.575 56.400 0.058 0.000 0.801 294 E CB 0.020 29.792 29.700 0.121 0.000 0.746 294 E HN 0.282 nan 8.360 nan 0.000 0.450 295 V N -0.450 119.579 119.914 0.192 0.000 2.379 295 V HA -0.173 3.943 4.120 -0.006 0.000 0.245 295 V C 2.565 178.774 176.094 0.193 0.000 1.044 295 V CA 2.210 64.647 62.300 0.228 0.000 1.036 295 V CB -1.491 30.410 31.823 0.131 0.000 0.664 295 V HN 0.468 nan 8.190 nan 0.000 0.453 296 T N -2.044 112.600 114.554 0.150 0.000 2.962 296 T HA -0.224 4.122 4.350 -0.006 0.000 0.270 296 T C 1.769 176.549 174.700 0.134 0.000 1.088 296 T CA 1.933 64.146 62.100 0.189 0.000 1.127 296 T CB -0.445 68.511 68.868 0.148 0.000 0.883 296 T HN 0.486 nan 8.240 nan 0.000 0.493 297 M N 0.812 120.435 119.600 0.039 0.000 2.091 297 M HA 0.051 4.527 4.480 -0.006 0.000 0.259 297 M C 1.916 178.143 176.300 -0.122 0.000 1.076 297 M CA 1.679 56.921 55.300 -0.097 0.000 1.111 297 M CB -0.985 31.477 32.600 -0.230 0.000 1.291 297 M HN 0.316 nan 8.290 nan 0.000 0.417 298 Y N -1.104 119.149 120.300 -0.078 0.000 2.181 298 Y HA -0.351 4.196 4.550 -0.005 0.000 0.284 298 Y C 2.413 178.195 175.900 -0.197 0.000 1.179 298 Y CA 2.294 60.234 58.100 -0.267 0.000 1.179 298 Y CB -0.910 37.438 38.460 -0.187 0.000 0.973 298 Y HN 0.451 nan 8.280 nan 0.000 0.519 299 Y N 0.968 121.302 120.300 0.055 0.000 2.151 299 Y HA -0.333 4.213 4.550 -0.006 0.000 0.284 299 Y C 2.030 177.968 175.900 0.063 0.000 1.166 299 Y CA 1.648 59.809 58.100 0.102 0.000 1.163 299 Y CB -0.014 38.484 38.460 0.065 0.000 0.974 299 Y HN 0.242 nan 8.280 nan 0.000 0.511 300 E N -0.174 119.978 120.200 -0.080 0.000 2.112 300 E HA -0.154 4.192 4.350 -0.006 0.000 0.190 300 E C 1.450 177.976 176.600 -0.124 0.000 0.979 300 E CA 0.744 57.033 56.400 -0.184 0.000 0.814 300 E CB -0.165 29.443 29.700 -0.153 0.000 0.762 300 E HN 0.415 nan 8.360 nan 0.000 0.460 301 N N -0.001 118.593 118.700 -0.176 0.000 2.635 301 N HA -0.110 4.626 4.740 -0.006 0.000 0.191 301 N C -0.261 175.123 175.510 -0.209 0.000 1.155 301 N CA 0.825 53.731 53.050 -0.241 0.000 0.927 301 N CB 0.034 38.299 38.487 -0.370 0.000 0.976 301 N HN 0.281 nan 8.380 nan 0.000 0.448 302 Y N -1.132 119.193 120.300 0.043 0.000 2.699 302 Y HA 0.369 4.915 4.550 -0.006 0.000 0.282 302 Y C -0.184 175.718 175.900 0.003 0.000 1.058 302 Y CA -0.750 57.376 58.100 0.045 0.000 1.194 302 Y CB 0.652 39.162 38.460 0.083 0.000 1.193 302 Y HN -0.233 nan 8.280 nan 0.000 0.562 303 V N 0.000 119.969 119.914 0.092 0.000 2.409 303 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 303 V CA 0.000 62.315 62.300 0.025 0.000 1.235 303 V CB 0.000 31.786 31.823 -0.062 0.000 1.184 303 V HN 0.000 nan 8.190 nan 0.000 0.556