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 1d2r_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKTIFSGIQP SGVITIGNYI GALRQFVELQ HEYNCYFCIV DQHAITVWQD DATA SEQUENCE PHELRQNIRR LAALYLAVGI DPTQATLFIQ SEVPAHAQAA WMLQCIVYIG DATA SEQUENCE ELERMTQFKE KSAGAAAAAA GLLTYPPLMA ADILLYNTDI VPVGEDQKQH DATA SEQUENCE IELTRDLAER FNKRYGELFT IPEARIPKVG ARIMSLVDPT KKMSKSDPNP DATA SEQUENCE KAYITLLDDA KTIEKKIKSA VTDSEGTIRY DKEAKPGISN LLNIYSTLSG DATA SEQUENCE QSIEELERQY EGKGYGVFKA DLAQVVIETL RPIQERYHHW MESEELDRVL DATA SEQUENCE DEGAEKANRV ASEMVRKMEQ AMGLGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.387 176.300 0.145 0.000 1.140 1 M CA 0.000 55.353 55.300 0.088 0.000 0.988 1 M CB 0.000 32.644 32.600 0.073 0.000 1.302 2 K N 0.682 121.223 120.400 0.235 0.000 2.126 2 K HA 0.624 4.944 4.320 -0.000 0.000 0.257 2 K C -0.703 176.032 176.600 0.225 0.000 1.007 2 K CA -0.309 56.121 56.287 0.238 0.000 0.928 2 K CB 1.067 33.740 32.500 0.289 0.000 1.013 2 K HN 0.558 nan 8.250 nan 0.000 0.473 3 T N 2.161 116.804 114.554 0.149 0.000 2.797 3 T HA 0.462 4.812 4.350 -0.000 0.000 0.279 3 T C -0.074 174.675 174.700 0.081 0.000 0.991 3 T CA -0.609 61.583 62.100 0.154 0.000 0.979 3 T CB 0.593 69.592 68.868 0.218 0.000 0.943 3 T HN 0.318 nan 8.240 nan 0.000 0.444 4 I N 3.121 123.711 120.570 0.033 0.000 2.406 4 I HA 0.466 4.636 4.170 -0.000 0.000 0.290 4 I C -0.994 175.091 176.117 -0.053 0.000 0.999 4 I CA -0.877 60.383 61.300 -0.067 0.000 1.124 4 I CB 1.448 39.319 38.000 -0.214 0.000 1.289 4 I HN 0.539 nan 8.210 nan 0.000 0.441 5 F N 5.938 125.808 119.950 -0.133 0.000 2.458 5 F HA 0.583 5.110 4.527 -0.000 0.000 0.336 5 F C -0.103 175.573 175.800 -0.207 0.000 1.114 5 F CA -0.264 57.652 58.000 -0.141 0.000 0.987 5 F CB 1.649 40.614 39.000 -0.059 0.000 1.130 5 F HN 0.324 nan 8.300 nan 0.000 0.458 6 S N 4.138 119.360 115.700 -0.797 0.000 2.672 6 S HA 0.673 5.143 4.470 -0.000 0.000 0.291 6 S C -0.428 173.885 174.600 -0.478 0.000 1.145 6 S CA -0.403 57.517 58.200 -0.466 0.000 1.013 6 S CB 0.729 63.584 63.200 -0.575 0.000 1.017 6 S HN 1.095 nan 8.310 nan 0.000 0.487 7 G N 3.974 112.711 108.800 -0.106 0.000 2.372 7 G HA2 0.556 4.516 3.960 -0.000 0.000 0.283 7 G HA3 0.556 4.516 3.960 -0.000 0.000 0.283 7 G C -0.527 174.321 174.900 -0.087 0.000 1.177 7 G CA -0.456 44.614 45.100 -0.050 0.000 0.842 7 G HN 0.670 nan 8.290 nan 0.000 0.503 8 I N 1.956 122.430 120.570 -0.161 0.000 2.382 8 I HA 0.241 4.411 4.170 -0.000 0.000 0.286 8 I C -0.108 175.930 176.117 -0.132 0.000 1.002 8 I CA -1.096 60.104 61.300 -0.167 0.000 1.135 8 I CB 1.399 39.169 38.000 -0.384 0.000 1.288 8 I HN 0.313 nan 8.210 nan 0.000 0.448 9 Q N 7.407 127.161 119.800 -0.077 0.000 2.286 9 Q HA 0.228 4.568 4.340 -0.000 0.000 0.267 9 Q C -2.127 173.832 176.000 -0.068 0.000 1.028 9 Q CA -1.354 54.410 55.803 -0.066 0.000 0.901 9 Q CB 1.094 29.800 28.738 -0.052 0.000 1.183 9 Q HN 0.348 nan 8.270 nan 0.000 0.392 10 P HA 0.094 nan 4.420 nan 0.000 0.274 10 P C -0.464 176.811 177.300 -0.041 0.000 1.291 10 P CA 0.064 63.124 63.100 -0.067 0.000 0.815 10 P CB 0.734 32.389 31.700 -0.076 0.000 0.897 11 S N 1.700 117.382 115.700 -0.031 0.000 2.760 11 S HA 0.260 4.730 4.470 -0.000 0.000 0.263 11 S C 1.410 176.002 174.600 -0.014 0.000 1.007 11 S CA 0.265 58.452 58.200 -0.020 0.000 1.358 11 S CB 0.164 63.348 63.200 -0.027 0.000 1.228 11 S HN 0.631 nan 8.310 nan 0.000 0.684 12 G N 1.805 110.601 108.800 -0.006 0.000 2.256 12 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.279 12 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.279 12 G C 0.168 175.059 174.900 -0.015 0.000 0.998 12 G CA 1.007 46.111 45.100 0.006 0.000 0.720 12 G HN 1.030 nan 8.290 nan 0.000 0.521 13 V N 1.657 121.554 119.914 -0.028 0.000 2.385 13 V HA 0.637 4.757 4.120 -0.000 0.000 0.277 13 V C -0.001 176.053 176.094 -0.067 0.000 1.012 13 V CA -0.921 61.345 62.300 -0.056 0.000 0.832 13 V CB 0.841 32.619 31.823 -0.075 0.000 1.028 13 V HN 0.672 nan 8.190 nan 0.000 0.436 14 I N 4.294 124.840 120.570 -0.040 0.000 2.362 14 I HA 0.671 4.841 4.170 -0.000 0.000 0.289 14 I C 0.538 176.638 176.117 -0.029 0.000 0.994 14 I CA -0.308 60.981 61.300 -0.019 0.000 1.158 14 I CB 1.822 39.848 38.000 0.043 0.000 1.315 14 I HN 0.608 nan 8.210 nan 0.000 0.451 15 T N 2.010 116.537 114.554 -0.045 0.000 2.856 15 T HA 0.130 4.480 4.350 -0.000 0.000 0.306 15 T C 0.944 175.664 174.700 0.034 0.000 1.062 15 T CA -0.376 61.716 62.100 -0.013 0.000 1.083 15 T CB 1.515 70.368 68.868 -0.025 0.000 0.984 15 T HN 0.690 nan 8.240 nan 0.000 0.542 16 I N 1.906 122.499 120.570 0.038 0.000 2.567 16 I HA 0.094 4.264 4.170 -0.000 0.000 0.257 16 I C 2.215 178.387 176.117 0.092 0.000 1.184 16 I CA 1.662 62.988 61.300 0.043 0.000 1.451 16 I CB -0.889 37.113 38.000 0.003 0.000 1.089 16 I HN 0.926 nan 8.210 nan 0.000 0.441 17 G N -0.098 108.742 108.800 0.066 0.000 2.394 17 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.215 17 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.215 17 G C 1.488 176.417 174.900 0.048 0.000 1.165 17 G CA 0.914 46.047 45.100 0.056 0.000 0.784 17 G HN 0.497 nan 8.290 nan 0.000 0.535 18 N N -0.787 117.940 118.700 0.046 0.000 2.120 18 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 18 N C 1.949 177.474 175.510 0.025 0.000 1.024 18 N CA 1.119 54.188 53.050 0.031 0.000 0.852 18 N CB -0.279 38.232 38.487 0.040 0.000 1.003 18 N HN 0.414 nan 8.380 nan 0.000 0.424 19 Y N 1.611 121.875 120.300 -0.061 0.000 2.181 19 Y HA -0.099 4.451 4.550 -0.000 0.000 0.288 19 Y C 1.883 177.737 175.900 -0.076 0.000 1.146 19 Y CA 1.357 59.408 58.100 -0.080 0.000 1.164 19 Y CB -0.079 38.339 38.460 -0.071 0.000 0.982 19 Y HN 0.030 nan 8.280 nan 0.000 0.515 20 I N -0.620 120.008 120.570 0.096 0.000 2.406 20 I HA -0.140 4.030 4.170 -0.000 0.000 0.249 20 I C 2.595 178.667 176.117 -0.074 0.000 1.122 20 I CA 1.092 62.403 61.300 0.017 0.000 1.431 20 I CB -0.865 37.187 38.000 0.086 0.000 1.087 20 I HN 0.338 nan 8.210 nan 0.000 0.424 21 G N 0.308 109.072 108.800 -0.059 0.000 2.404 21 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.215 21 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.215 21 G C 1.463 176.267 174.900 -0.160 0.000 1.174 21 G CA 1.116 46.168 45.100 -0.079 0.000 0.780 21 G HN 0.508 nan 8.290 nan 0.000 0.537 22 A N -1.453 121.224 122.820 -0.238 0.000 1.704 22 A HA 0.444 4.764 4.320 -0.000 0.000 0.211 22 A C 1.885 179.083 177.584 -0.644 0.000 1.792 22 A CA 0.421 52.188 52.037 -0.449 0.000 1.264 22 A CB -0.441 18.319 19.000 -0.399 0.000 1.235 22 A HN 0.133 nan 8.150 nan 0.000 0.440 23 L N 1.234 122.217 121.223 -0.399 0.000 2.030 23 L HA -0.230 4.110 4.340 -0.000 0.000 0.222 23 L C 2.355 178.969 176.870 -0.426 0.000 1.082 23 L CA 2.730 57.378 54.840 -0.320 0.000 0.785 23 L CB -1.070 40.833 42.059 -0.259 0.000 0.895 23 L HN 0.613 nan 8.230 nan 0.000 0.439 24 R N -1.078 119.048 120.500 -0.624 0.000 2.193 24 R HA -0.213 4.127 4.340 -0.000 0.000 0.229 24 R C 2.097 178.206 176.300 -0.319 0.000 1.110 24 R CA 1.379 57.107 56.100 -0.619 0.000 0.988 24 R CB 0.053 29.851 30.300 -0.837 0.000 0.871 24 R HN 0.376 nan 8.270 nan 0.000 0.458 25 Q N -0.908 118.698 119.800 -0.324 0.000 2.354 25 Q HA 0.006 4.346 4.340 -0.000 0.000 0.203 25 Q C 1.142 177.114 176.000 -0.046 0.000 0.933 25 Q CA 0.915 56.603 55.803 -0.192 0.000 0.901 25 Q CB 0.061 28.673 28.738 -0.209 0.000 1.007 25 Q HN 0.227 nan 8.270 nan 0.000 0.495 26 F N -0.849 119.109 119.950 0.014 0.000 2.234 26 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 26 F C 2.022 177.877 175.800 0.091 0.000 1.087 26 F CA 0.570 58.642 58.000 0.119 0.000 1.340 26 F CB -0.833 38.313 39.000 0.242 0.000 1.031 26 F HN -0.083 nan 8.300 nan 0.000 0.500 27 V N -0.372 119.645 119.914 0.171 0.000 2.688 27 V HA -0.269 3.851 4.120 -0.000 0.000 0.256 27 V C 2.100 178.298 176.094 0.175 0.000 1.084 27 V CA 1.864 64.227 62.300 0.104 0.000 1.103 27 V CB -0.627 31.210 31.823 0.025 0.000 0.688 27 V HN 0.371 nan 8.190 nan 0.000 0.480 28 E N -0.332 119.973 120.200 0.175 0.000 2.099 28 E HA 0.054 4.404 4.350 -0.000 0.000 0.191 28 E C 2.216 178.973 176.600 0.262 0.000 0.962 28 E CA 0.350 56.873 56.400 0.206 0.000 0.826 28 E CB -0.042 29.726 29.700 0.113 0.000 0.788 28 E HN 0.458 nan 8.360 nan 0.000 0.461 29 L N 1.893 123.277 121.223 0.267 0.000 2.187 29 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 29 L C 2.718 179.765 176.870 0.294 0.000 1.100 29 L CA 1.301 56.344 54.840 0.339 0.000 0.765 29 L CB -0.668 41.661 42.059 0.451 0.000 0.904 29 L HN 0.262 nan 8.230 nan 0.000 0.437 30 Q N -0.617 119.316 119.800 0.221 0.000 2.368 30 Q HA -0.245 4.095 4.340 -0.000 0.000 0.210 30 Q C 1.498 177.448 176.000 -0.082 0.000 0.982 30 Q CA 1.835 57.680 55.803 0.071 0.000 0.884 30 Q CB -0.367 28.379 28.738 0.014 0.000 0.933 30 Q HN 0.567 nan 8.270 nan 0.000 0.460 31 H N 0.201 119.320 119.070 0.080 0.000 2.486 31 H HA 0.123 4.679 4.556 -0.000 0.000 0.287 31 H C 1.376 176.699 175.328 -0.007 0.000 1.010 31 H CA 1.129 57.196 56.048 0.033 0.000 1.324 31 H CB 0.466 30.241 29.762 0.023 0.000 1.446 31 H HN 0.383 nan 8.280 nan 0.000 0.537 32 E N -0.246 119.993 120.200 0.064 0.000 2.057 32 E HA -0.008 4.342 4.350 -0.000 0.000 0.190 32 E C -0.185 176.303 176.600 -0.187 0.000 0.969 32 E CA 0.440 56.759 56.400 -0.136 0.000 0.812 32 E CB 0.255 29.752 29.700 -0.339 0.000 0.777 32 E HN 0.308 nan 8.360 nan 0.000 0.455 33 Y N 0.461 120.793 120.300 0.054 0.000 2.418 33 Y HA 0.198 4.748 4.550 -0.000 0.000 0.327 33 Y C 0.735 176.631 175.900 -0.007 0.000 1.309 33 Y CA -0.777 57.341 58.100 0.031 0.000 1.423 33 Y CB 0.474 38.957 38.460 0.038 0.000 1.423 33 Y HN -0.153 nan 8.280 nan 0.000 0.532 34 N N 0.934 119.746 118.700 0.186 0.000 2.609 34 N HA 0.209 4.949 4.740 -0.000 0.000 0.234 34 N C -1.689 173.781 175.510 -0.066 0.000 1.001 34 N CA -0.104 52.962 53.050 0.028 0.000 0.926 34 N CB 0.205 38.727 38.487 0.058 0.000 1.130 34 N HN 0.503 nan 8.380 nan 0.000 0.510 35 C N 3.196 122.395 119.300 -0.168 0.000 2.527 35 C HA 0.344 4.804 4.460 -0.000 0.000 0.396 35 C C -0.143 174.499 174.990 -0.579 0.000 1.289 35 C CA -0.291 58.509 59.018 -0.364 0.000 2.047 35 C CB -1.083 26.472 27.740 -0.308 0.000 2.568 35 C HN 0.531 nan 8.230 nan 0.000 0.573 36 Y N 1.803 121.730 120.300 -0.621 0.000 2.326 36 Y HA 0.483 5.033 4.550 -0.000 0.000 0.331 36 Y C -0.268 175.080 175.900 -0.920 0.000 0.962 36 Y CA -0.400 57.363 58.100 -0.561 0.000 1.167 36 Y CB 0.753 38.917 38.460 -0.493 0.000 1.148 36 Y HN 0.573 nan 8.280 nan 0.000 0.463 37 F N 3.093 122.882 119.950 -0.268 0.000 2.347 37 F HA 0.396 4.923 4.527 -0.000 0.000 0.366 37 F C -0.107 175.397 175.800 -0.493 0.000 1.107 37 F CA -0.901 56.852 58.000 -0.413 0.000 1.058 37 F CB 0.938 39.756 39.000 -0.303 0.000 1.236 37 F HN 0.386 nan 8.300 nan 0.000 0.456 38 C N 6.761 125.699 119.300 -0.603 0.000 2.281 38 C HA 0.576 5.036 4.460 -0.000 0.000 0.323 38 C C 0.417 175.075 174.990 -0.554 0.000 1.270 38 C CA -0.915 57.588 59.018 -0.859 0.000 1.559 38 C CB -0.881 26.408 27.740 -0.750 0.000 2.239 38 C HN 0.736 nan 8.230 nan 0.000 0.488 39 I N 7.766 128.009 120.570 -0.544 0.000 2.352 39 I HA 0.044 4.214 4.170 -0.000 0.000 0.303 39 I C 0.943 176.899 176.117 -0.268 0.000 1.194 39 I CA -0.015 61.071 61.300 -0.357 0.000 1.518 39 I CB 0.165 37.977 38.000 -0.314 0.000 1.489 39 I HN 0.669 nan 8.210 nan 0.000 0.702 40 V N 2.447 122.261 119.914 -0.168 0.000 2.358 40 V HA -0.068 4.052 4.120 -0.000 0.000 0.234 40 V C 1.250 177.318 176.094 -0.044 0.000 1.239 40 V CA -0.007 62.263 62.300 -0.049 0.000 1.343 40 V CB -0.911 30.999 31.823 0.144 0.000 1.377 40 V HN 0.739 nan 8.190 nan 0.000 0.487 41 D N 2.286 122.627 120.400 -0.099 0.000 2.277 41 D HA -0.173 4.467 4.640 -0.000 0.000 0.208 41 D C 1.655 177.914 176.300 -0.069 0.000 0.962 41 D CA 0.984 54.935 54.000 -0.081 0.000 0.865 41 D CB 0.028 40.770 40.800 -0.097 0.000 0.939 41 D HN 0.660 nan 8.370 nan 0.000 0.510 42 Q N -0.683 119.062 119.800 -0.092 0.000 2.311 42 Q HA -0.062 4.278 4.340 -0.000 0.000 0.203 42 Q C 1.585 177.518 176.000 -0.111 0.000 0.954 42 Q CA 0.772 56.507 55.803 -0.114 0.000 0.885 42 Q CB -0.132 28.514 28.738 -0.153 0.000 0.963 42 Q HN 0.565 nan 8.270 nan 0.000 0.471 43 H N -0.263 118.781 119.070 -0.043 0.000 2.403 43 H HA 0.061 4.617 4.556 -0.000 0.000 0.298 43 H C 1.951 177.233 175.328 -0.077 0.000 1.059 43 H CA 0.880 56.897 56.048 -0.052 0.000 1.363 43 H CB 0.244 29.966 29.762 -0.066 0.000 1.410 43 H HN 0.257 nan 8.280 nan 0.000 0.528 44 A N 0.366 123.216 122.820 0.050 0.000 2.178 44 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 44 A C 1.819 179.392 177.584 -0.019 0.000 1.157 44 A CA 0.938 52.974 52.037 -0.002 0.000 0.689 44 A CB -0.370 18.617 19.000 -0.022 0.000 0.787 44 A HN 0.352 nan 8.150 nan 0.000 0.465 45 I N 0.365 120.919 120.570 -0.028 0.000 3.735 45 I HA -0.046 4.124 4.170 -0.000 0.000 0.310 45 I C 2.092 178.187 176.117 -0.036 0.000 1.270 45 I CA 1.351 62.619 61.300 -0.053 0.000 1.207 45 I CB -0.091 37.868 38.000 -0.069 0.000 1.013 45 I HN 0.415 nan 8.210 nan 0.000 0.452 46 T N -2.475 112.078 114.554 -0.002 0.000 3.088 46 T HA 0.154 4.504 4.350 -0.000 0.000 0.259 46 T C 0.598 175.320 174.700 0.036 0.000 1.122 46 T CA 0.479 62.595 62.100 0.028 0.000 1.095 46 T CB -0.636 68.266 68.868 0.056 0.000 0.930 46 T HN 0.052 nan 8.240 nan 0.000 0.508 47 V N -3.910 116.020 119.914 0.026 0.000 3.001 47 V HA 0.677 4.797 4.120 -0.000 0.000 0.314 47 V C -0.460 175.687 176.094 0.087 0.000 1.099 47 V CA -2.552 59.792 62.300 0.074 0.000 0.989 47 V CB 1.129 32.996 31.823 0.074 0.000 1.040 47 V HN 0.351 nan 8.190 nan 0.000 0.434 48 W N 1.890 123.198 121.300 0.013 0.000 2.343 48 W HA 0.320 4.980 4.660 -0.000 0.000 0.337 48 W C 0.363 176.888 176.519 0.009 0.000 1.320 48 W CA 1.101 58.453 57.345 0.012 0.000 1.290 48 W CB 0.374 29.842 29.460 0.013 0.000 1.206 48 W HN 0.652 nan 8.180 nan 0.000 0.565 49 Q N 3.035 122.807 119.800 -0.048 0.000 2.421 49 Q HA 0.129 4.469 4.340 -0.000 0.000 0.280 49 Q C -1.626 174.372 176.000 -0.004 0.000 1.085 49 Q CA -0.999 54.817 55.803 0.022 0.000 0.807 49 Q CB 2.149 30.849 28.738 -0.063 0.000 1.405 49 Q HN 0.448 nan 8.270 nan 0.000 0.419 50 D N 1.530 121.997 120.400 0.111 0.000 2.317 50 D HA 0.259 4.899 4.640 -0.000 0.000 0.234 50 D C -1.663 174.670 176.300 0.055 0.000 1.112 50 D CA -1.819 52.260 54.000 0.132 0.000 0.840 50 D CB 1.397 42.310 40.800 0.187 0.000 1.078 50 D HN 0.039 nan 8.370 nan 0.000 0.486 51 P HA -0.268 nan 4.420 nan 0.000 0.217 51 P C 1.022 178.348 177.300 0.044 0.000 1.158 51 P CA 1.192 64.295 63.100 0.005 0.000 0.887 51 P CB 0.026 31.730 31.700 0.006 0.000 0.792 52 H N -0.491 118.584 119.070 0.009 0.000 2.389 52 H HA -0.082 4.474 4.556 -0.000 0.000 0.299 52 H C 1.813 177.151 175.328 0.016 0.000 1.081 52 H CA 1.283 57.339 56.048 0.014 0.000 1.345 52 H CB 0.084 29.860 29.762 0.025 0.000 1.393 52 H HN 0.124 nan 8.280 nan 0.000 0.520 53 E N 0.633 120.882 120.200 0.082 0.000 2.007 53 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 53 E C 2.446 179.027 176.600 -0.032 0.000 0.999 53 E CA 0.791 57.213 56.400 0.037 0.000 0.811 53 E CB -0.499 29.251 29.700 0.083 0.000 0.762 53 E HN 0.282 nan 8.360 nan 0.000 0.450 54 L N 1.658 122.868 121.223 -0.021 0.000 2.034 54 L HA -0.257 4.083 4.340 -0.000 0.000 0.217 54 L C 2.487 179.314 176.870 -0.072 0.000 1.077 54 L CA 2.009 56.824 54.840 -0.042 0.000 0.769 54 L CB -0.502 41.530 42.059 -0.045 0.000 0.890 54 L HN -0.017 nan 8.230 nan 0.000 0.435 55 R N -1.305 119.138 120.500 -0.096 0.000 2.120 55 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 55 R C 2.342 178.560 176.300 -0.136 0.000 1.123 55 R CA 1.457 57.487 56.100 -0.117 0.000 0.975 55 R CB -0.216 30.005 30.300 -0.131 0.000 0.866 55 R HN 0.493 nan 8.270 nan 0.000 0.446 56 Q N -0.019 119.679 119.800 -0.170 0.000 2.137 56 Q HA 0.006 4.346 4.340 -0.000 0.000 0.198 56 Q C 1.287 177.247 176.000 -0.067 0.000 0.960 56 Q CA 1.489 57.206 55.803 -0.142 0.000 0.847 56 Q CB 0.046 28.682 28.738 -0.169 0.000 0.915 56 Q HN 0.336 nan 8.270 nan 0.000 0.448 57 N N -0.198 118.470 118.700 -0.053 0.000 2.331 57 N HA -0.057 4.683 4.740 -0.000 0.000 0.180 57 N C 1.603 177.085 175.510 -0.047 0.000 1.019 57 N CA 0.924 53.956 53.050 -0.030 0.000 0.881 57 N CB -0.020 38.452 38.487 -0.026 0.000 0.972 57 N HN 0.350 nan 8.380 nan 0.000 0.435 58 I N 1.094 121.622 120.570 -0.070 0.000 2.179 58 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 58 I C 2.331 178.395 176.117 -0.088 0.000 1.088 58 I CA 1.069 62.314 61.300 -0.091 0.000 1.357 58 I CB -0.147 37.795 38.000 -0.096 0.000 1.051 58 I HN 0.060 nan 8.210 nan 0.000 0.409 59 R N 0.333 120.788 120.500 -0.075 0.000 2.075 59 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 59 R C 2.504 178.770 176.300 -0.056 0.000 1.126 59 R CA 1.081 57.136 56.100 -0.074 0.000 0.963 59 R CB -0.317 29.942 30.300 -0.069 0.000 0.858 59 R HN 0.324 nan 8.270 nan 0.000 0.435 60 R N 0.524 121.021 120.500 -0.004 0.000 2.080 60 R HA -0.170 4.170 4.340 -0.000 0.000 0.236 60 R C 2.340 178.709 176.300 0.114 0.000 1.137 60 R CA 1.454 57.620 56.100 0.110 0.000 0.943 60 R CB -0.577 29.805 30.300 0.137 0.000 0.846 60 R HN 0.095 nan 8.270 nan 0.000 0.431 61 L N 0.698 121.939 121.223 0.030 0.000 2.012 61 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 61 L C 2.274 179.126 176.870 -0.030 0.000 1.073 61 L CA 2.169 57.014 54.840 0.008 0.000 0.748 61 L CB -0.765 41.244 42.059 -0.084 0.000 0.891 61 L HN 0.191 nan 8.230 nan 0.000 0.431 62 A N -0.814 121.936 122.820 -0.116 0.000 1.902 62 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 62 A C 2.437 179.903 177.584 -0.196 0.000 1.181 62 A CA 1.974 53.902 52.037 -0.182 0.000 0.623 62 A CB -1.179 17.705 19.000 -0.194 0.000 0.818 62 A HN 0.573 nan 8.150 nan 0.000 0.443 63 A N -0.572 122.157 122.820 -0.151 0.000 1.877 63 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 63 A C 2.216 179.784 177.584 -0.025 0.000 1.186 63 A CA 1.468 53.392 52.037 -0.190 0.000 0.620 63 A CB -0.617 18.255 19.000 -0.214 0.000 0.822 63 A HN 0.493 nan 8.150 nan 0.000 0.443 64 L N -2.133 119.201 121.223 0.186 0.000 2.083 64 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 64 L C 2.484 179.413 176.870 0.098 0.000 1.083 64 L CA 1.330 56.310 54.840 0.235 0.000 0.752 64 L CB -0.292 41.880 42.059 0.187 0.000 0.899 64 L HN 0.512 nan 8.230 nan 0.000 0.433 65 Y N -0.315 119.909 120.300 -0.128 0.000 2.242 65 Y HA -0.225 4.325 4.550 -0.000 0.000 0.291 65 Y C 2.316 178.058 175.900 -0.264 0.000 1.137 65 Y CA 1.331 59.305 58.100 -0.210 0.000 1.181 65 Y CB -0.159 38.120 38.460 -0.302 0.000 0.989 65 Y HN 0.090 nan 8.280 nan 0.000 0.527 66 L N -1.409 119.676 121.223 -0.230 0.000 2.093 66 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 66 L C 2.619 179.412 176.870 -0.128 0.000 1.085 66 L CA 1.049 55.654 54.840 -0.393 0.000 0.755 66 L CB -0.778 40.601 42.059 -1.133 0.000 0.904 66 L HN 0.183 nan 8.230 nan 0.000 0.435 67 A N -0.416 122.393 122.820 -0.018 0.000 1.933 67 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 67 A C 2.286 179.939 177.584 0.114 0.000 1.175 67 A CA 1.609 53.751 52.037 0.174 0.000 0.628 67 A CB -0.789 18.356 19.000 0.241 0.000 0.814 67 A HN 0.201 nan 8.150 nan 0.000 0.444 68 V N -1.195 118.739 119.914 0.034 0.000 2.594 68 V HA 0.060 4.180 4.120 -0.000 0.000 0.253 68 V C 1.908 178.025 176.094 0.038 0.000 1.069 68 V CA 1.869 64.202 62.300 0.055 0.000 1.082 68 V CB -0.416 31.370 31.823 -0.062 0.000 0.680 68 V HN 1.075 nan 8.190 nan 0.000 0.469 69 G N -1.192 107.606 108.800 -0.004 0.000 2.370 69 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.174 69 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.174 69 G C -0.011 174.870 174.900 -0.032 0.000 1.002 69 G CA -0.441 44.670 45.100 0.019 0.000 0.730 69 G HN 0.221 nan 8.290 nan 0.000 0.497 70 I N 2.306 122.794 120.570 -0.137 0.000 2.668 70 I HA 0.143 4.313 4.170 -0.000 0.000 0.285 70 I C -0.035 176.017 176.117 -0.109 0.000 1.168 70 I CA -0.048 61.136 61.300 -0.194 0.000 1.424 70 I CB 0.678 38.450 38.000 -0.379 0.000 1.377 70 I HN 0.086 nan 8.210 nan 0.000 0.560 71 D N 10.062 130.417 120.400 -0.075 0.000 2.365 71 D HA 0.158 4.798 4.640 -0.000 0.000 0.237 71 D C -1.419 174.853 176.300 -0.045 0.000 1.190 71 D CA -1.760 52.221 54.000 -0.032 0.000 0.867 71 D CB 1.686 42.458 40.800 -0.046 0.000 1.050 71 D HN 0.305 nan 8.370 nan 0.000 0.491 72 P HA -0.125 nan 4.420 nan 0.000 0.228 72 P C 1.035 178.326 177.300 -0.015 0.000 1.151 72 P CA 0.960 64.038 63.100 -0.038 0.000 0.770 72 P CB 0.195 31.875 31.700 -0.034 0.000 0.786 73 T N -4.953 109.599 114.554 -0.003 0.000 3.015 73 T HA 0.080 4.430 4.350 -0.000 0.000 0.250 73 T C 1.960 176.642 174.700 -0.030 0.000 1.057 73 T CA 0.236 62.334 62.100 -0.003 0.000 1.066 73 T CB -0.206 68.676 68.868 0.023 0.000 0.959 73 T HN -0.080 nan 8.240 nan 0.000 0.488 74 Q N 1.447 121.214 119.800 -0.055 0.000 2.297 74 Q HA 0.553 4.893 4.340 -0.000 0.000 0.203 74 Q C 0.725 176.661 176.000 -0.107 0.000 0.931 74 Q CA 0.688 56.431 55.803 -0.099 0.000 0.885 74 Q CB 0.199 28.810 28.738 -0.212 0.000 0.991 74 Q HN 0.751 nan 8.270 nan 0.000 0.498 75 A N -1.154 121.617 122.820 -0.082 0.000 2.387 75 A HA 0.762 5.082 4.320 -0.000 0.000 0.298 75 A C -0.881 176.647 177.584 -0.094 0.000 1.165 75 A CA -0.573 51.421 52.037 -0.071 0.000 0.814 75 A CB 1.512 20.585 19.000 0.120 0.000 1.357 75 A HN 0.083 nan 8.150 nan 0.000 0.443 76 T N 1.391 115.852 114.554 -0.155 0.000 2.809 76 T HA 0.487 4.837 4.350 -0.000 0.000 0.296 76 T C -0.999 173.769 174.700 0.114 0.000 1.015 76 T CA -0.032 62.002 62.100 -0.109 0.000 0.954 76 T CB 0.513 69.176 68.868 -0.341 0.000 0.950 76 T HN 0.538 nan 8.240 nan 0.000 0.450 77 L N 6.404 127.702 121.223 0.125 0.000 2.298 77 L HA 0.816 5.156 4.340 -0.000 0.000 0.284 77 L C -1.277 175.709 176.870 0.193 0.000 1.013 77 L CA -0.678 54.236 54.840 0.123 0.000 0.824 77 L CB 0.079 42.112 42.059 -0.043 0.000 1.221 77 L HN 0.599 nan 8.230 nan 0.000 0.418 78 F N 3.627 123.529 119.950 -0.082 0.000 2.645 78 F HA 0.679 5.206 4.527 -0.000 0.000 0.310 78 F C -1.202 174.545 175.800 -0.087 0.000 1.102 78 F CA -1.611 56.349 58.000 -0.067 0.000 0.952 78 F CB 0.763 39.755 39.000 -0.015 0.000 1.326 78 F HN 0.194 nan 8.300 nan 0.000 0.456 79 I N 2.992 123.492 120.570 -0.117 0.000 2.371 79 I HA 0.154 4.324 4.170 -0.000 0.000 0.290 79 I C 1.440 177.411 176.117 -0.243 0.000 1.028 79 I CA -0.223 60.936 61.300 -0.235 0.000 1.345 79 I CB 1.582 39.518 38.000 -0.107 0.000 1.407 79 I HN 0.911 nan 8.210 nan 0.000 0.501 80 Q N 4.277 123.829 119.800 -0.414 0.000 2.047 80 Q HA -0.288 4.052 4.340 -0.000 0.000 0.211 80 Q C 2.073 177.941 176.000 -0.220 0.000 1.005 80 Q CA 3.020 58.585 55.803 -0.397 0.000 0.866 80 Q CB 0.027 28.557 28.738 -0.346 0.000 0.938 80 Q HN 0.889 nan 8.270 nan 0.000 0.414 81 S N -0.301 115.315 115.700 -0.139 0.000 2.465 81 S HA -0.153 4.317 4.470 -0.000 0.000 0.241 81 S C 1.214 175.804 174.600 -0.018 0.000 1.000 81 S CA 1.334 59.490 58.200 -0.073 0.000 0.964 81 S CB -0.263 62.896 63.200 -0.068 0.000 0.763 81 S HN 0.473 nan 8.310 nan 0.000 0.512 82 E N 0.512 120.721 120.200 0.014 0.000 2.502 82 E HA 0.121 4.471 4.350 -0.000 0.000 0.194 82 E C -0.584 176.073 176.600 0.096 0.000 1.062 82 E CA 0.143 56.577 56.400 0.056 0.000 0.867 82 E CB 0.241 29.985 29.700 0.073 0.000 0.888 82 E HN 0.350 nan 8.360 nan 0.000 0.510 83 V N 2.333 122.320 119.914 0.122 0.000 2.289 83 V HA 0.102 4.222 4.120 -0.000 0.000 0.272 83 V C -1.911 174.282 176.094 0.165 0.000 1.026 83 V CA -1.232 61.173 62.300 0.175 0.000 0.807 83 V CB 1.426 33.446 31.823 0.328 0.000 1.044 83 V HN -0.049 nan 8.190 nan 0.000 0.443 84 P HA -0.203 nan 4.420 nan 0.000 0.218 84 P C 1.710 179.066 177.300 0.093 0.000 1.146 84 P CA 1.639 64.784 63.100 0.075 0.000 0.813 84 P CB 0.326 32.050 31.700 0.039 0.000 0.778 85 A N -0.792 122.089 122.820 0.102 0.000 1.986 85 A HA -0.296 4.024 4.320 -0.000 0.000 0.220 85 A C 1.911 179.515 177.584 0.034 0.000 1.171 85 A CA 1.993 54.051 52.037 0.036 0.000 0.640 85 A CB -1.742 17.243 19.000 -0.025 0.000 0.811 85 A HN 0.239 nan 8.150 nan 0.000 0.451 86 H N -0.478 118.587 119.070 -0.009 0.000 2.319 86 H HA 0.003 4.559 4.556 -0.000 0.000 0.299 86 H C 2.443 177.753 175.328 -0.030 0.000 1.092 86 H CA 1.903 57.940 56.048 -0.017 0.000 1.302 86 H CB -0.241 29.545 29.762 0.040 0.000 1.373 86 H HN 0.528 nan 8.280 nan 0.000 0.497 87 A N 0.351 123.240 122.820 0.116 0.000 1.929 87 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 87 A C 2.163 179.790 177.584 0.071 0.000 1.176 87 A CA 1.276 53.351 52.037 0.063 0.000 0.628 87 A CB -0.272 18.748 19.000 0.034 0.000 0.816 87 A HN 0.451 nan 8.150 nan 0.000 0.444 88 Q N -0.534 119.298 119.800 0.053 0.000 2.046 88 Q HA -0.086 4.253 4.340 -0.000 0.000 0.200 88 Q C 2.460 178.494 176.000 0.057 0.000 0.975 88 Q CA 1.411 57.250 55.803 0.061 0.000 0.836 88 Q CB -0.362 28.391 28.738 0.024 0.000 0.896 88 Q HN 0.661 nan 8.270 nan 0.000 0.428 89 A N 1.106 123.912 122.820 -0.023 0.000 1.902 89 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 89 A C 2.306 179.834 177.584 -0.093 0.000 1.181 89 A CA 1.536 53.516 52.037 -0.095 0.000 0.623 89 A CB -0.808 18.077 19.000 -0.191 0.000 0.818 89 A HN 0.401 nan 8.150 nan 0.000 0.443 90 A N -1.219 121.571 122.820 -0.050 0.000 1.940 90 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 90 A C 2.103 179.688 177.584 0.001 0.000 1.176 90 A CA 1.419 53.430 52.037 -0.043 0.000 0.631 90 A CB -0.875 18.125 19.000 -0.001 0.000 0.814 90 A HN 0.886 nan 8.150 nan 0.000 0.446 91 W N 0.125 121.379 121.300 -0.078 0.000 2.409 91 W HA -0.147 4.513 4.660 -0.000 0.000 0.299 91 W C 2.020 178.503 176.519 -0.059 0.000 1.203 91 W CA 1.623 58.932 57.345 -0.061 0.000 1.298 91 W CB -0.269 29.162 29.460 -0.048 0.000 1.127 91 W HN 0.333 nan 8.180 nan 0.000 0.528 92 M N 0.734 120.231 119.600 -0.171 0.000 2.108 92 M HA -0.267 4.213 4.480 -0.000 0.000 0.261 92 M C 2.222 178.351 176.300 -0.284 0.000 1.066 92 M CA 1.692 56.842 55.300 -0.250 0.000 1.107 92 M CB -0.855 31.693 32.600 -0.088 0.000 1.356 92 M HN -0.031 nan 8.290 nan 0.000 0.406 93 L N -0.444 120.635 121.223 -0.241 0.000 2.141 93 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 93 L C 2.461 179.162 176.870 -0.281 0.000 1.094 93 L CA 1.139 55.844 54.840 -0.225 0.000 0.763 93 L CB -0.737 41.177 42.059 -0.243 0.000 0.908 93 L HN 0.404 nan 8.230 nan 0.000 0.437 94 Q N -0.829 118.753 119.800 -0.363 0.000 2.297 94 Q HA -0.206 4.134 4.340 -0.000 0.000 0.208 94 Q C 2.274 177.993 176.000 -0.468 0.000 0.981 94 Q CA 1.333 56.895 55.803 -0.402 0.000 0.876 94 Q CB -0.159 28.306 28.738 -0.454 0.000 0.921 94 Q HN 0.604 nan 8.270 nan 0.000 0.446 95 C N -0.202 118.777 119.300 -0.535 0.000 2.514 95 C HA 0.051 4.511 4.460 -0.000 0.000 0.271 95 C C 2.212 177.045 174.990 -0.261 0.000 1.399 95 C CA -0.025 58.741 59.018 -0.420 0.000 1.765 95 C CB -0.620 26.862 27.740 -0.430 0.000 1.893 95 C HN 0.568 nan 8.230 nan 0.000 0.531 96 I N -2.676 117.748 120.570 -0.243 0.000 4.082 96 I HA 0.308 4.478 4.170 -0.000 0.000 0.337 96 I C 0.428 176.295 176.117 -0.417 0.000 1.352 96 I CA 0.229 61.387 61.300 -0.237 0.000 1.097 96 I CB -0.082 37.885 38.000 -0.054 0.000 1.048 96 I HN -0.016 nan 8.210 nan 0.000 0.393 97 V N 2.115 121.810 119.914 -0.365 0.000 2.509 97 V HA 0.363 4.483 4.120 -0.000 0.000 0.284 97 V C -0.559 175.314 176.094 -0.369 0.000 1.047 97 V CA -0.314 61.764 62.300 -0.370 0.000 0.952 97 V CB 0.867 32.550 31.823 -0.233 0.000 0.988 97 V HN 0.193 nan 8.190 nan 0.000 0.469 98 Y N 5.482 125.739 120.300 -0.071 0.000 2.301 98 Y HA 0.354 4.904 4.550 -0.000 0.000 0.328 98 Y C 1.333 177.184 175.900 -0.082 0.000 1.242 98 Y CA -0.368 57.692 58.100 -0.067 0.000 1.323 98 Y CB 0.493 38.924 38.460 -0.048 0.000 1.266 98 Y HN 0.570 nan 8.280 nan 0.000 0.527 99 I N 0.973 121.599 120.570 0.093 0.000 2.264 99 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 99 I C 2.309 178.417 176.117 -0.015 0.000 1.111 99 I CA 1.613 62.910 61.300 -0.004 0.000 1.382 99 I CB -0.714 37.283 38.000 -0.005 0.000 1.060 99 I HN 0.925 nan 8.210 nan 0.000 0.418 100 G N 0.818 109.639 108.800 0.034 0.000 2.446 100 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 100 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 100 G C 1.504 176.413 174.900 0.015 0.000 1.168 100 G CA 0.666 45.777 45.100 0.018 0.000 0.771 100 G HN 0.456 nan 8.290 nan 0.000 0.551 101 E N -0.031 120.197 120.200 0.046 0.000 2.209 101 E HA -0.054 4.296 4.350 -0.000 0.000 0.196 101 E C 2.486 179.064 176.600 -0.038 0.000 0.993 101 E CA 0.434 56.848 56.400 0.024 0.000 0.819 101 E CB -0.123 29.605 29.700 0.047 0.000 0.745 101 E HN 0.420 nan 8.360 nan 0.000 0.477 102 L N 0.652 121.817 121.223 -0.098 0.000 2.102 102 L HA -0.098 4.242 4.340 -0.000 0.000 0.202 102 L C 2.245 178.928 176.870 -0.311 0.000 1.076 102 L CA 0.901 55.614 54.840 -0.211 0.000 0.761 102 L CB -0.185 41.714 42.059 -0.267 0.000 0.921 102 L HN 0.051 nan 8.230 nan 0.000 0.444 103 E N 0.383 120.407 120.200 -0.293 0.000 2.338 103 E HA -0.205 4.145 4.350 -0.000 0.000 0.197 103 E C 1.986 178.706 176.600 0.200 0.000 1.007 103 E CA 0.674 56.927 56.400 -0.244 0.000 0.849 103 E CB 0.061 29.723 29.700 -0.063 0.000 0.774 103 E HN 0.512 nan 8.360 nan 0.000 0.506 104 R N 0.244 120.805 120.500 0.102 0.000 2.276 104 R HA 0.106 4.446 4.340 -0.000 0.000 0.196 104 R C 1.016 177.402 176.300 0.144 0.000 0.961 104 R CA -0.106 56.069 56.100 0.125 0.000 1.024 104 R CB -0.264 30.073 30.300 0.061 0.000 0.940 104 R HN -0.058 nan 8.270 nan 0.000 0.480 105 M N 2.678 122.371 119.600 0.154 0.000 2.390 105 M HA -0.015 4.465 4.480 -0.000 0.000 0.353 105 M C 0.384 176.807 176.300 0.205 0.000 1.623 105 M CA 0.773 56.163 55.300 0.149 0.000 1.065 105 M CB 1.266 33.959 32.600 0.154 0.000 2.025 105 M HN 0.113 nan 8.290 nan 0.000 0.461 106 T N 2.340 116.945 114.554 0.085 0.000 2.929 106 T HA -0.160 4.190 4.350 -0.000 0.000 0.271 106 T C 1.341 176.082 174.700 0.069 0.000 1.085 106 T CA 1.403 63.534 62.100 0.053 0.000 1.125 106 T CB -0.109 68.759 68.868 0.001 0.000 0.874 106 T HN 0.759 nan 8.240 nan 0.000 0.494 107 Q N -0.186 119.688 119.800 0.123 0.000 2.378 107 Q HA 0.088 4.428 4.340 -0.000 0.000 0.205 107 Q C 1.613 177.791 176.000 0.297 0.000 0.954 107 Q CA 0.690 56.623 55.803 0.217 0.000 0.901 107 Q CB -0.236 28.749 28.738 0.412 0.000 0.981 107 Q HN 0.605 nan 8.270 nan 0.000 0.483 108 F N 0.420 120.476 119.950 0.176 0.000 2.164 108 F HA 0.139 4.666 4.527 -0.000 0.000 0.287 108 F C 1.350 177.210 175.800 0.099 0.000 1.086 108 F CA 1.183 59.277 58.000 0.157 0.000 1.249 108 F CB -0.151 38.910 39.000 0.101 0.000 1.059 108 F HN -0.123 nan 8.300 nan 0.000 0.490 109 K N 0.438 120.611 120.400 -0.378 0.000 2.360 109 K HA -0.180 4.140 4.320 -0.000 0.000 0.201 109 K C 1.864 178.294 176.600 -0.282 0.000 1.046 109 K CA 1.585 57.593 56.287 -0.465 0.000 0.940 109 K CB -0.255 32.171 32.500 -0.123 0.000 0.748 109 K HN 0.504 nan 8.250 nan 0.000 0.465 110 E N 0.951 121.056 120.200 -0.157 0.000 2.016 110 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 110 E C 1.557 178.102 176.600 -0.091 0.000 0.985 110 E CA 1.006 57.356 56.400 -0.083 0.000 0.802 110 E CB 0.175 29.865 29.700 -0.016 0.000 0.762 110 E HN 0.206 nan 8.360 nan 0.000 0.448 111 K N 0.562 120.916 120.400 -0.078 0.000 2.418 111 K HA 0.014 4.334 4.320 -0.000 0.000 0.195 111 K C 1.870 178.418 176.600 -0.088 0.000 1.035 111 K CA 0.747 57.006 56.287 -0.046 0.000 1.003 111 K CB 0.282 32.794 32.500 0.020 0.000 0.793 111 K HN 0.031 nan 8.250 nan 0.000 0.494 112 S N -0.300 115.255 115.700 -0.242 0.000 2.593 112 S HA 0.159 4.629 4.470 -0.000 0.000 0.217 112 S C 1.662 176.151 174.600 -0.185 0.000 0.966 112 S CA 0.219 58.250 58.200 -0.281 0.000 0.914 112 S CB 0.382 63.102 63.200 -0.799 0.000 0.776 112 S HN 0.235 nan 8.310 nan 0.000 0.523 113 A N 1.340 124.073 122.820 -0.144 0.000 1.993 113 A HA 0.599 4.919 4.320 -0.000 0.000 0.207 113 A C 1.646 179.202 177.584 -0.047 0.000 1.224 113 A CA 0.441 52.425 52.037 -0.088 0.000 0.749 113 A CB -0.624 18.325 19.000 -0.085 0.000 0.884 113 A HN 0.592 nan 8.150 nan 0.000 0.467 114 G N 0.232 109.008 108.800 -0.039 0.000 3.714 114 G HA2 0.600 4.560 3.960 -0.000 0.000 0.276 114 G HA3 0.600 4.560 3.960 -0.000 0.000 0.276 114 G C -0.203 174.693 174.900 -0.006 0.000 1.058 114 G CA 0.672 45.761 45.100 -0.019 0.000 1.700 114 G HN 1.147 nan 8.290 nan 0.000 0.605 115 A N -0.531 122.288 122.820 -0.002 0.000 2.569 115 A HA 0.739 5.059 4.320 -0.000 0.000 0.292 115 A C 0.506 178.100 177.584 0.018 0.000 1.032 115 A CA 0.216 52.260 52.037 0.012 0.000 0.669 115 A CB 0.093 19.108 19.000 0.025 0.000 1.290 115 A HN 1.136 nan 8.150 nan 0.000 0.422 116 A N 0.163 122.997 122.820 0.024 0.000 1.878 116 A HA 0.654 4.974 4.320 -0.000 0.000 0.213 116 A C 1.151 178.759 177.584 0.040 0.000 1.192 116 A CA 1.816 53.869 52.037 0.027 0.000 0.619 116 A CB -0.195 18.820 19.000 0.025 0.000 0.837 116 A HN 2.607 nan 8.150 nan 0.000 0.446 117 A N -1.019 121.831 122.820 0.050 0.000 2.402 117 A HA 0.700 5.020 4.320 -0.000 0.000 0.291 117 A C -0.321 177.311 177.584 0.079 0.000 1.051 117 A CA 0.166 52.242 52.037 0.065 0.000 0.716 117 A CB 0.771 19.808 19.000 0.062 0.000 1.223 117 A HN 1.313 nan 8.150 nan 0.000 0.425 118 A N 1.470 124.347 122.820 0.095 0.000 2.311 118 A HA 0.896 5.216 4.320 -0.000 0.000 0.334 118 A C 0.554 178.210 177.584 0.120 0.000 1.139 118 A CA -0.065 52.039 52.037 0.112 0.000 0.830 118 A CB 0.881 19.956 19.000 0.124 0.000 1.234 118 A HN 2.380 nan 8.150 nan 0.000 0.483 119 A N 0.203 123.095 122.820 0.120 0.000 2.498 119 A HA 0.473 4.793 4.320 -0.000 0.000 0.239 119 A C 1.378 179.036 177.584 0.123 0.000 1.068 119 A CA 0.353 52.453 52.037 0.106 0.000 0.766 119 A CB -0.223 18.832 19.000 0.091 0.000 1.003 119 A HN 2.060 nan 8.150 nan 0.000 0.497 120 A N 2.446 125.326 122.820 0.101 0.000 2.178 120 A HA 0.114 4.434 4.320 -0.000 0.000 0.218 120 A C 2.047 179.698 177.584 0.112 0.000 1.157 120 A CA 1.839 53.935 52.037 0.099 0.000 0.689 120 A CB -0.808 18.235 19.000 0.071 0.000 0.787 120 A HN 1.367 nan 8.150 nan 0.000 0.465 121 G N -0.700 108.172 108.800 0.120 0.000 2.443 121 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.219 121 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.219 121 G C 1.176 176.233 174.900 0.262 0.000 1.131 121 G CA 0.760 45.950 45.100 0.150 0.000 0.775 121 G HN 0.394 nan 8.290 nan 0.000 0.547 122 L N -0.229 121.153 121.223 0.264 0.000 2.551 122 L HA 0.243 4.583 4.340 -0.000 0.000 0.228 122 L C 2.098 179.262 176.870 0.491 0.000 1.153 122 L CA 0.797 55.868 54.840 0.385 0.000 0.851 122 L CB 0.176 42.409 42.059 0.290 0.000 0.959 122 L HN 0.297 nan 8.230 nan 0.000 0.451 123 L N -2.271 119.106 121.223 0.257 0.000 2.781 123 L HA 0.181 4.521 4.340 -0.000 0.000 0.245 123 L C 1.529 178.309 176.870 -0.149 0.000 1.118 123 L CA 0.882 55.706 54.840 -0.027 0.000 0.918 123 L CB 0.007 41.959 42.059 -0.177 0.000 1.246 123 L HN 0.206 nan 8.230 nan 0.000 0.526 124 T N -3.833 110.710 114.554 -0.018 0.000 3.132 124 T HA 0.100 4.450 4.350 -0.000 0.000 0.274 124 T C 1.363 176.049 174.700 -0.024 0.000 1.011 124 T CA 0.324 62.387 62.100 -0.062 0.000 0.899 124 T CB -0.668 68.201 68.868 0.002 0.000 1.089 124 T HN 0.441 nan 8.240 nan 0.000 0.543 125 Y N 0.783 121.111 120.300 0.046 0.000 2.395 125 Y HA 0.347 4.897 4.550 -0.000 0.000 0.293 125 Y C -1.219 174.735 175.900 0.090 0.000 1.123 125 Y CA -0.548 57.615 58.100 0.106 0.000 1.227 125 Y CB -1.766 36.821 38.460 0.212 0.000 1.012 125 Y HN 0.169 nan 8.280 nan 0.000 0.552 126 P HA -0.121 nan 4.420 nan 0.000 0.214 126 P C -1.171 176.036 177.300 -0.155 0.000 1.163 126 P CA 2.618 65.493 63.100 -0.376 0.000 0.889 126 P CB -1.091 30.362 31.700 -0.412 0.000 0.790 127 P HA -0.161 nan 4.420 nan 0.000 0.217 127 P C 1.546 178.784 177.300 -0.105 0.000 1.148 127 P CA 0.968 63.981 63.100 -0.144 0.000 0.828 127 P CB -0.401 31.207 31.700 -0.153 0.000 0.783 128 L N -1.388 119.818 121.223 -0.028 0.000 2.109 128 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 128 L C 2.231 179.137 176.870 0.060 0.000 1.086 128 L CA 1.687 56.519 54.840 -0.014 0.000 0.760 128 L CB -1.185 40.833 42.059 -0.068 0.000 0.910 128 L HN -0.099 nan 8.230 nan 0.000 0.437 129 M N -0.752 118.974 119.600 0.210 0.000 2.086 129 M HA -0.162 4.318 4.480 -0.000 0.000 0.261 129 M C 2.162 178.432 176.300 -0.049 0.000 1.067 129 M CA 2.012 57.431 55.300 0.198 0.000 1.116 129 M CB -0.235 32.417 32.600 0.087 0.000 1.348 129 M HN 0.342 nan 8.290 nan 0.000 0.407 130 A N 0.567 123.316 122.820 -0.119 0.000 1.908 130 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 130 A C 2.345 179.725 177.584 -0.341 0.000 1.181 130 A CA 2.203 54.104 52.037 -0.228 0.000 0.627 130 A CB -1.284 17.575 19.000 -0.236 0.000 0.818 130 A HN 0.705 nan 8.150 nan 0.000 0.445 131 A N 0.062 122.695 122.820 -0.311 0.000 1.933 131 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 131 A C 1.739 179.035 177.584 -0.479 0.000 1.175 131 A CA 1.827 53.624 52.037 -0.399 0.000 0.628 131 A CB -0.609 18.215 19.000 -0.294 0.000 0.814 131 A HN 0.511 nan 8.150 nan 0.000 0.444 132 D N 0.272 120.461 120.400 -0.352 0.000 2.116 132 D HA -0.166 4.474 4.640 -0.000 0.000 0.193 132 D C 1.889 177.666 176.300 -0.871 0.000 0.998 132 D CA 1.511 55.266 54.000 -0.409 0.000 0.836 132 D CB -0.375 40.396 40.800 -0.049 0.000 0.951 132 D HN 0.564 nan 8.370 nan 0.000 0.449 133 I N 0.733 120.834 120.570 -0.780 0.000 2.141 133 I HA -0.201 3.969 4.170 -0.000 0.000 0.236 133 I C 2.521 178.346 176.117 -0.487 0.000 1.071 133 I CA 0.632 61.493 61.300 -0.733 0.000 1.345 133 I CB -0.357 37.403 38.000 -0.401 0.000 1.066 133 I HN -0.073 nan 8.210 nan 0.000 0.406 134 L N 0.541 121.476 121.223 -0.481 0.000 2.189 134 L HA -0.236 4.104 4.340 -0.000 0.000 0.214 134 L C 2.520 179.166 176.870 -0.373 0.000 1.097 134 L CA 1.227 55.773 54.840 -0.488 0.000 0.764 134 L CB -0.748 40.724 42.059 -0.979 0.000 0.900 134 L HN 0.353 nan 8.230 nan 0.000 0.436 135 L N -1.314 119.594 121.223 -0.525 0.000 2.265 135 L HA -0.204 4.136 4.340 -0.000 0.000 0.215 135 L C 1.438 177.855 176.870 -0.755 0.000 1.117 135 L CA 1.142 55.599 54.840 -0.638 0.000 0.782 135 L CB -0.201 41.281 42.059 -0.962 0.000 0.914 135 L HN 0.269 nan 8.230 nan 0.000 0.441 136 Y N -1.469 118.662 120.300 -0.282 0.000 2.584 136 Y HA 0.164 4.714 4.550 -0.000 0.000 0.254 136 Y C 0.749 176.571 175.900 -0.128 0.000 1.177 136 Y CA -0.687 57.247 58.100 -0.278 0.000 1.216 136 Y CB -0.387 37.740 38.460 -0.555 0.000 1.172 136 Y HN 0.115 nan 8.280 nan 0.000 0.529 137 N N -0.290 118.409 118.700 -0.002 0.000 2.714 137 N HA -0.200 4.540 4.740 -0.000 0.000 0.250 137 N C 0.062 175.612 175.510 0.066 0.000 1.117 137 N CA 1.099 54.176 53.050 0.044 0.000 0.719 137 N CB -1.180 37.340 38.487 0.055 0.000 1.081 137 N HN 0.434 nan 8.380 nan 0.000 0.557 138 T N -3.054 111.537 114.554 0.060 0.000 2.946 138 T HA 0.002 4.352 4.350 -0.000 0.000 0.311 138 T C 0.789 175.522 174.700 0.054 0.000 1.063 138 T CA 0.209 62.364 62.100 0.091 0.000 1.139 138 T CB 0.874 69.813 68.868 0.117 0.000 0.994 138 T HN 0.077 nan 8.240 nan 0.000 0.547 139 D N 2.090 122.525 120.400 0.059 0.000 2.369 139 D HA 0.193 4.833 4.640 -0.000 0.000 0.231 139 D C 0.571 176.880 176.300 0.014 0.000 0.967 139 D CA 0.630 54.653 54.000 0.038 0.000 0.905 139 D CB 0.454 41.285 40.800 0.051 0.000 1.044 139 D HN 0.566 nan 8.370 nan 0.000 0.487 140 I N 1.512 122.076 120.570 -0.009 0.000 2.433 140 I HA 0.203 4.373 4.170 -0.000 0.000 0.292 140 I C -0.724 175.391 176.117 -0.004 0.000 1.001 140 I CA -0.699 60.581 61.300 -0.033 0.000 1.119 140 I CB 2.822 40.750 38.000 -0.120 0.000 1.289 140 I HN -0.358 nan 8.210 nan 0.000 0.438 141 V N 7.637 127.563 119.914 0.020 0.000 2.325 141 V HA 0.291 4.411 4.120 -0.000 0.000 0.280 141 V C -2.212 173.917 176.094 0.059 0.000 1.016 141 V CA -1.640 60.694 62.300 0.056 0.000 0.818 141 V CB 1.355 33.217 31.823 0.064 0.000 1.019 141 V HN 0.567 nan 8.190 nan 0.000 0.434 142 P HA 0.192 nan 4.420 nan 0.000 0.269 142 P C -0.517 176.858 177.300 0.125 0.000 1.263 142 P CA 0.382 63.556 63.100 0.124 0.000 0.813 142 P CB 1.247 33.099 31.700 0.254 0.000 0.868 143 V N 1.346 121.317 119.914 0.095 0.000 3.102 143 V HA 0.914 5.034 4.120 -0.000 0.000 0.312 143 V C 0.178 176.315 176.094 0.072 0.000 1.135 143 V CA -1.023 61.331 62.300 0.090 0.000 1.022 143 V CB 1.693 33.567 31.823 0.085 0.000 1.056 143 V HN 0.498 nan 8.190 nan 0.000 0.436 144 G N 0.493 109.334 108.800 0.068 0.000 2.537 144 G HA2 0.481 4.441 3.960 -0.000 0.000 0.273 144 G HA3 0.481 4.441 3.960 -0.000 0.000 0.273 144 G C 0.171 175.097 174.900 0.043 0.000 1.189 144 G CA -0.028 45.103 45.100 0.051 0.000 0.881 144 G HN 0.965 nan 8.290 nan 0.000 0.535 145 E N 0.194 120.413 120.200 0.031 0.000 2.267 145 E HA -0.117 4.233 4.350 -0.000 0.000 0.197 145 E C 1.849 178.458 176.600 0.016 0.000 0.998 145 E CA 1.413 57.826 56.400 0.022 0.000 0.830 145 E CB 0.104 29.813 29.700 0.016 0.000 0.751 145 E HN 0.676 nan 8.360 nan 0.000 0.491 146 D N 0.137 120.550 120.400 0.022 0.000 2.363 146 D HA -0.132 4.508 4.640 -0.000 0.000 0.220 146 D C 1.192 177.502 176.300 0.017 0.000 0.994 146 D CA 0.540 54.549 54.000 0.015 0.000 0.890 146 D CB 0.061 40.877 40.800 0.025 0.000 0.906 146 D HN 0.208 nan 8.370 nan 0.000 0.530 147 Q N -0.196 119.633 119.800 0.048 0.000 2.214 147 Q HA 0.066 4.406 4.340 -0.000 0.000 0.229 147 Q C 1.593 177.634 176.000 0.069 0.000 0.835 147 Q CA -0.114 55.753 55.803 0.106 0.000 0.953 147 Q CB 0.791 29.629 28.738 0.167 0.000 1.131 147 Q HN 0.077 nan 8.270 nan 0.000 0.501 148 K N 2.229 122.647 120.400 0.029 0.000 2.059 148 K HA -0.243 4.077 4.320 -0.000 0.000 0.212 148 K C 1.897 178.500 176.600 0.005 0.000 1.050 148 K CA 1.842 58.143 56.287 0.023 0.000 0.927 148 K CB -0.161 32.346 32.500 0.011 0.000 0.714 148 K HN 0.108 nan 8.250 nan 0.000 0.447 149 Q N -0.899 118.871 119.800 -0.049 0.000 2.197 149 Q HA -0.250 4.090 4.340 -0.000 0.000 0.207 149 Q C 1.677 177.639 176.000 -0.063 0.000 0.984 149 Q CA 1.684 57.437 55.803 -0.084 0.000 0.869 149 Q CB -0.116 28.529 28.738 -0.156 0.000 0.906 149 Q HN 0.573 nan 8.270 nan 0.000 0.426 150 H N -0.144 118.942 119.070 0.027 0.000 2.363 150 H HA -0.062 4.493 4.556 -0.000 0.000 0.301 150 H C 2.092 177.418 175.328 -0.004 0.000 1.074 150 H CA 1.066 57.126 56.048 0.020 0.000 1.354 150 H CB 0.048 29.840 29.762 0.050 0.000 1.397 150 H HN 0.261 nan 8.280 nan 0.000 0.516 151 I N 1.239 121.885 120.570 0.127 0.000 2.454 151 I HA -0.167 4.003 4.170 -0.000 0.000 0.254 151 I C 2.124 178.256 176.117 0.025 0.000 1.156 151 I CA 0.852 62.185 61.300 0.055 0.000 1.433 151 I CB -0.648 37.379 38.000 0.044 0.000 1.082 151 I HN 0.190 nan 8.210 nan 0.000 0.432 152 E N 0.680 120.896 120.200 0.028 0.000 2.031 152 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 152 E C 2.231 178.835 176.600 0.006 0.000 0.994 152 E CA 1.024 57.431 56.400 0.013 0.000 0.800 152 E CB -0.602 29.103 29.700 0.008 0.000 0.752 152 E HN 0.340 nan 8.360 nan 0.000 0.447 153 L N 1.146 122.377 121.223 0.014 0.000 2.012 153 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 153 L C 2.579 179.426 176.870 -0.038 0.000 1.073 153 L CA 2.541 57.378 54.840 -0.004 0.000 0.748 153 L CB -1.081 40.982 42.059 0.007 0.000 0.891 153 L HN 0.221 nan 8.230 nan 0.000 0.431 154 T N -1.720 112.805 114.554 -0.047 0.000 2.881 154 T HA -0.201 4.149 4.350 -0.000 0.000 0.270 154 T C 2.049 176.687 174.700 -0.104 0.000 1.068 154 T CA 1.457 63.493 62.100 -0.108 0.000 1.131 154 T CB -0.228 68.566 68.868 -0.124 0.000 0.871 154 T HN 0.448 nan 8.240 nan 0.000 0.479 155 R N 0.445 120.913 120.500 -0.053 0.000 2.062 155 R HA -0.008 4.332 4.340 -0.000 0.000 0.229 155 R C 2.413 178.704 176.300 -0.016 0.000 1.128 155 R CA 1.671 57.752 56.100 -0.032 0.000 0.960 155 R CB -0.272 30.023 30.300 -0.008 0.000 0.855 155 R HN 0.437 nan 8.270 nan 0.000 0.432 156 D N 0.995 121.390 120.400 -0.010 0.000 2.106 156 D HA -0.188 4.452 4.640 -0.000 0.000 0.191 156 D C 2.031 178.335 176.300 0.006 0.000 0.997 156 D CA 1.177 55.182 54.000 0.007 0.000 0.834 156 D CB -0.322 40.484 40.800 0.011 0.000 0.956 156 D HN 0.147 nan 8.370 nan 0.000 0.448 157 L N 0.791 121.993 121.223 -0.035 0.000 2.013 157 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 157 L C 2.616 179.497 176.870 0.018 0.000 1.073 157 L CA 1.447 56.259 54.840 -0.046 0.000 0.753 157 L CB -0.518 41.461 42.059 -0.134 0.000 0.890 157 L HN -0.002 nan 8.230 nan 0.000 0.432 158 A N -0.267 122.529 122.820 -0.040 0.000 1.851 158 A HA -0.310 4.010 4.320 -0.000 0.000 0.216 158 A C 2.224 179.945 177.584 0.229 0.000 1.195 158 A CA 2.154 54.233 52.037 0.070 0.000 0.622 158 A CB -0.750 18.242 19.000 -0.013 0.000 0.831 158 A HN 0.469 nan 8.150 nan 0.000 0.444 159 E N -0.833 119.444 120.200 0.128 0.000 2.097 159 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 159 E C 2.326 179.004 176.600 0.131 0.000 1.000 159 E CA 1.458 57.930 56.400 0.120 0.000 0.804 159 E CB -0.134 29.608 29.700 0.070 0.000 0.740 159 E HN 0.569 nan 8.360 nan 0.000 0.454 160 R N -0.479 120.094 120.500 0.121 0.000 2.081 160 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 160 R C 2.228 178.615 176.300 0.146 0.000 1.131 160 R CA 1.539 57.699 56.100 0.099 0.000 0.960 160 R CB -0.369 29.970 30.300 0.065 0.000 0.856 160 R HN 0.234 nan 8.270 nan 0.000 0.436 161 F N 1.691 121.719 119.950 0.129 0.000 2.186 161 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 161 F C 1.826 177.747 175.800 0.201 0.000 1.090 161 F CA 1.322 59.464 58.000 0.235 0.000 1.307 161 F CB -0.168 39.027 39.000 0.326 0.000 1.019 161 F HN 0.070 nan 8.300 nan 0.000 0.489 162 N N 0.800 119.699 118.700 0.332 0.000 2.142 162 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 162 N C 1.760 177.288 175.510 0.031 0.000 1.023 162 N CA 1.448 54.604 53.050 0.177 0.000 0.852 162 N CB -0.303 38.282 38.487 0.164 0.000 0.998 162 N HN 0.383 nan 8.380 nan 0.000 0.424 163 K N 0.726 121.132 120.400 0.011 0.000 2.025 163 K HA -0.022 4.298 4.320 -0.000 0.000 0.207 163 K C 2.177 178.693 176.600 -0.140 0.000 1.049 163 K CA 0.603 56.862 56.287 -0.047 0.000 0.933 163 K CB -0.062 32.421 32.500 -0.029 0.000 0.714 163 K HN 0.093 nan 8.250 nan 0.000 0.438 164 R N 0.137 120.510 120.500 -0.211 0.000 2.073 164 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 164 R C 1.318 177.202 176.300 -0.693 0.000 1.134 164 R CA 1.711 57.534 56.100 -0.462 0.000 0.952 164 R CB 0.025 29.989 30.300 -0.560 0.000 0.850 164 R HN 0.276 nan 8.270 nan 0.000 0.433 165 Y N -1.406 118.648 120.300 -0.409 0.000 2.481 165 Y HA 0.361 4.911 4.550 -0.000 0.000 0.247 165 Y C 0.523 176.275 175.900 -0.247 0.000 1.151 165 Y CA 0.297 58.153 58.100 -0.406 0.000 1.238 165 Y CB 1.465 39.486 38.460 -0.733 0.000 1.179 165 Y HN 0.284 nan 8.280 nan 0.000 0.524 166 G N 1.281 110.036 108.800 -0.075 0.000 2.770 166 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.686 166 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.686 166 G C -0.916 173.988 174.900 0.008 0.000 1.180 166 G CA -1.039 44.043 45.100 -0.030 0.000 0.767 166 G HN 0.166 nan 8.290 nan 0.000 0.646 167 E N 0.467 120.673 120.200 0.009 0.000 2.694 167 E HA 0.279 4.629 4.350 -0.000 0.000 0.250 167 E C 1.034 177.627 176.600 -0.012 0.000 0.963 167 E CA 0.800 57.212 56.400 0.021 0.000 0.949 167 E CB 0.224 29.932 29.700 0.014 0.000 0.911 167 E HN 0.644 nan 8.360 nan 0.000 0.500 168 L N 4.376 125.573 121.223 -0.043 0.000 2.406 168 L HA 0.230 4.570 4.340 -0.000 0.000 0.228 168 L C -0.422 176.307 176.870 -0.235 0.000 1.081 168 L CA -0.239 54.482 54.840 -0.199 0.000 1.089 168 L CB 0.333 42.176 42.059 -0.359 0.000 2.191 168 L HN 0.441 nan 8.230 nan 0.000 0.520 169 F N 1.176 121.133 119.950 0.012 0.000 2.371 169 F HA 0.325 4.852 4.527 -0.000 0.000 0.329 169 F C 0.614 176.399 175.800 -0.025 0.000 1.107 169 F CA -0.355 57.612 58.000 -0.055 0.000 1.137 169 F CB 1.144 40.086 39.000 -0.095 0.000 1.214 169 F HN -0.206 nan 8.300 nan 0.000 0.536 170 T N 4.169 118.836 114.554 0.188 0.000 2.738 170 T HA 0.368 4.718 4.350 -0.000 0.000 0.298 170 T C 0.001 174.740 174.700 0.066 0.000 0.962 170 T CA -0.449 61.709 62.100 0.097 0.000 0.972 170 T CB 0.003 68.912 68.868 0.069 0.000 0.928 170 T HN 0.138 nan 8.240 nan 0.000 0.474 171 I N 7.754 128.361 120.570 0.061 0.000 2.769 171 I HA 0.083 4.253 4.170 -0.000 0.000 0.285 171 I C -1.267 174.860 176.117 0.017 0.000 1.173 171 I CA -1.592 59.728 61.300 0.033 0.000 1.389 171 I CB -0.385 37.636 38.000 0.036 0.000 1.404 171 I HN 0.409 nan 8.210 nan 0.000 0.544 172 P HA 0.174 nan 4.420 nan 0.000 0.276 172 P C -0.723 176.579 177.300 0.004 0.000 1.252 172 P CA -0.585 62.511 63.100 -0.005 0.000 0.802 172 P CB 1.130 32.811 31.700 -0.031 0.000 1.035 173 E N 0.120 120.325 120.200 0.009 0.000 2.234 173 E HA 0.538 4.888 4.350 -0.000 0.000 0.266 173 E C -1.201 175.408 176.600 0.014 0.000 0.877 173 E CA -1.099 55.309 56.400 0.013 0.000 0.758 173 E CB 1.568 31.277 29.700 0.015 0.000 1.170 173 E HN 0.458 nan 8.360 nan 0.000 0.415 174 A N 5.317 128.149 122.820 0.020 0.000 2.343 174 A HA 0.299 4.619 4.320 -0.000 0.000 0.305 174 A C -0.106 177.493 177.584 0.025 0.000 1.308 174 A CA -0.357 51.696 52.037 0.027 0.000 0.949 174 A CB 0.142 19.162 19.000 0.033 0.000 1.148 174 A HN 0.613 nan 8.150 nan 0.000 0.545 175 R N 3.004 123.518 120.500 0.024 0.000 2.346 175 R HA 0.484 4.824 4.340 -0.000 0.000 0.311 175 R C -0.054 176.266 176.300 0.034 0.000 0.983 175 R CA -0.694 55.420 56.100 0.022 0.000 0.880 175 R CB 0.515 30.819 30.300 0.006 0.000 1.100 175 R HN 0.734 nan 8.270 nan 0.000 0.453 176 I N 3.298 123.886 120.570 0.030 0.000 3.418 176 I HA 0.350 4.520 4.170 -0.000 0.000 0.279 176 I C -1.834 174.297 176.117 0.024 0.000 1.143 176 I CA -1.983 59.336 61.300 0.031 0.000 0.983 176 I CB -0.139 37.875 38.000 0.023 0.000 1.558 176 I HN 0.512 nan 8.210 nan 0.000 0.766 177 P HA 0.136 nan 4.420 nan 0.000 0.262 177 P C -0.360 176.917 177.300 -0.037 0.000 1.304 177 P CA 0.239 63.323 63.100 -0.026 0.000 0.859 177 P CB 0.221 31.889 31.700 -0.052 0.000 1.310 178 K N -2.785 117.608 120.400 -0.012 0.000 3.436 178 K HA -0.065 4.255 4.320 -0.000 0.000 0.260 178 K C 0.311 176.907 176.600 -0.007 0.000 1.281 178 K CA 0.658 56.940 56.287 -0.009 0.000 0.925 178 K CB -2.890 29.598 32.500 -0.021 0.000 1.495 178 K HN 0.087 nan 8.250 nan 0.000 0.528 179 V N -0.159 119.752 119.914 -0.006 0.000 5.462 179 V HA -0.268 3.852 4.120 -0.000 0.000 0.148 179 V C 1.685 177.782 176.094 0.006 0.000 0.736 179 V CA 1.736 64.037 62.300 0.001 0.000 0.557 179 V CB -1.821 30.007 31.823 0.009 0.000 0.162 179 V HN 0.549 nan 8.190 nan 0.000 0.344 180 G N 0.550 109.351 108.800 0.003 0.000 2.834 180 G HA2 0.403 4.363 3.960 -0.000 0.000 0.198 180 G HA3 0.403 4.363 3.960 -0.000 0.000 0.198 180 G C 0.803 175.717 174.900 0.022 0.000 1.070 180 G CA 0.300 45.407 45.100 0.012 0.000 0.771 180 G HN 1.161 nan 8.290 nan 0.000 0.601 181 A N 1.479 124.308 122.820 0.015 0.000 3.091 181 A HA 0.526 4.846 4.320 -0.000 0.000 0.264 181 A C 0.394 177.995 177.584 0.028 0.000 1.673 181 A CA -0.448 51.605 52.037 0.027 0.000 1.362 181 A CB -0.258 18.751 19.000 0.016 0.000 1.137 181 A HN 0.085 nan 8.150 nan 0.000 0.617 182 R N 2.334 122.856 120.500 0.037 0.000 2.419 182 R HA 0.164 4.504 4.340 -0.000 0.000 0.305 182 R C -0.352 175.972 176.300 0.041 0.000 1.242 182 R CA -0.404 55.716 56.100 0.033 0.000 1.105 182 R CB -0.032 30.288 30.300 0.032 0.000 1.116 182 R HN 0.473 nan 8.270 nan 0.000 0.523 183 I N 5.256 125.849 120.570 0.039 0.000 2.505 183 I HA 0.004 4.174 4.170 -0.000 0.000 0.287 183 I C 1.088 177.226 176.117 0.035 0.000 1.104 183 I CA 0.195 61.520 61.300 0.042 0.000 1.387 183 I CB 0.030 38.057 38.000 0.045 0.000 1.404 183 I HN 0.233 nan 8.210 nan 0.000 0.528 184 M N 3.689 123.306 119.600 0.029 0.000 2.159 184 M HA 0.156 4.636 4.480 -0.000 0.000 0.293 184 M C 0.826 177.142 176.300 0.026 0.000 1.186 184 M CA -0.323 54.990 55.300 0.022 0.000 1.073 184 M CB 0.230 32.834 32.600 0.008 0.000 1.419 184 M HN 0.560 nan 8.290 nan 0.000 0.490 185 S N 0.081 115.797 115.700 0.026 0.000 2.560 185 S HA 0.159 4.629 4.470 -0.000 0.000 0.284 185 S C 1.183 175.788 174.600 0.008 0.000 1.327 185 S CA -0.444 57.775 58.200 0.032 0.000 1.055 185 S CB 0.224 63.442 63.200 0.031 0.000 0.868 185 S HN 0.578 nan 8.310 nan 0.000 0.506 186 L N 4.247 125.471 121.223 0.001 0.000 2.465 186 L HA 0.000 4.340 4.340 -0.000 0.000 0.224 186 L C 1.785 178.637 176.870 -0.031 0.000 1.145 186 L CA 0.626 55.452 54.840 -0.023 0.000 0.834 186 L CB -0.340 41.696 42.059 -0.040 0.000 0.944 186 L HN 0.788 nan 8.230 nan 0.000 0.451 187 V N -5.954 113.945 119.914 -0.025 0.000 3.635 187 V HA 0.254 4.374 4.120 -0.000 0.000 0.266 187 V C 0.188 176.272 176.094 -0.016 0.000 1.316 187 V CA -0.015 62.270 62.300 -0.025 0.000 1.060 187 V CB 0.549 32.354 31.823 -0.029 0.000 0.820 187 V HN 0.133 nan 8.190 nan 0.000 0.447 188 D N 0.602 120.997 120.400 -0.009 0.000 2.346 188 D HA 0.415 5.055 4.640 -0.000 0.000 0.255 188 D C -2.322 173.974 176.300 -0.007 0.000 1.276 188 D CA -1.733 52.263 54.000 -0.007 0.000 0.941 188 D CB 2.158 42.959 40.800 0.002 0.000 1.199 188 D HN 0.041 nan 8.370 nan 0.000 0.537 189 P HA -0.126 nan 4.420 nan 0.000 0.218 189 P C 1.327 178.617 177.300 -0.017 0.000 1.146 189 P CA 1.412 64.498 63.100 -0.024 0.000 0.813 189 P CB 0.284 31.959 31.700 -0.042 0.000 0.778 190 T N -4.482 110.065 114.554 -0.011 0.000 2.937 190 T HA -0.006 4.344 4.350 -0.000 0.000 0.260 190 T C 0.963 175.665 174.700 0.003 0.000 1.051 190 T CA 0.384 62.481 62.100 -0.005 0.000 1.141 190 T CB -0.342 68.524 68.868 -0.004 0.000 0.879 190 T HN 0.002 nan 8.240 nan 0.000 0.459 191 K N 1.799 122.203 120.400 0.006 0.000 2.154 191 K HA 0.268 4.588 4.320 -0.000 0.000 0.264 191 K C 0.033 176.644 176.600 0.018 0.000 1.008 191 K CA -0.682 55.613 56.287 0.013 0.000 0.937 191 K CB 0.806 33.315 32.500 0.016 0.000 1.002 191 K HN 0.244 nan 8.250 nan 0.000 0.469 192 K N 3.329 123.742 120.400 0.022 0.000 2.154 192 K HA 0.081 4.401 4.320 -0.000 0.000 0.264 192 K C -0.170 176.452 176.600 0.037 0.000 1.008 192 K CA -0.402 55.901 56.287 0.026 0.000 0.937 192 K CB 0.874 33.387 32.500 0.022 0.000 1.002 192 K HN 0.613 nan 8.250 nan 0.000 0.469 193 M N 3.680 123.305 119.600 0.043 0.000 2.350 193 M HA 0.018 4.498 4.480 -0.000 0.000 0.338 193 M C -0.804 175.522 176.300 0.042 0.000 1.559 193 M CA 0.384 55.723 55.300 0.065 0.000 1.217 193 M CB 0.322 32.964 32.600 0.070 0.000 1.808 193 M HN 0.568 nan 8.290 nan 0.000 0.458 194 S N 3.373 119.099 115.700 0.043 0.000 2.501 194 S HA 0.391 4.861 4.470 -0.000 0.000 0.301 194 S C 0.673 175.181 174.600 -0.153 0.000 1.096 194 S CA -0.880 57.306 58.200 -0.024 0.000 1.063 194 S CB 1.300 64.499 63.200 -0.002 0.000 1.042 194 S HN 0.809 nan 8.310 nan 0.000 0.494 195 K N 1.998 122.255 120.400 -0.238 0.000 2.209 195 K HA -0.015 4.304 4.320 -0.000 0.000 0.204 195 K C 1.400 177.765 176.600 -0.392 0.000 1.048 195 K CA 1.305 57.321 56.287 -0.452 0.000 0.940 195 K CB -0.272 32.075 32.500 -0.255 0.000 0.729 195 K HN 0.533 nan 8.250 nan 0.000 0.451 196 S N 0.284 115.884 115.700 -0.165 0.000 2.552 196 S HA 0.090 4.560 4.470 -0.000 0.000 0.246 196 S C -0.225 174.390 174.600 0.024 0.000 1.019 196 S CA -0.879 57.285 58.200 -0.059 0.000 1.045 196 S CB -0.270 62.911 63.200 -0.033 0.000 0.784 196 S HN 0.132 nan 8.310 nan 0.000 0.453 197 D N 2.284 122.742 120.400 0.096 0.000 2.350 197 D HA 0.231 4.871 4.640 -0.000 0.000 0.249 197 D C -1.726 174.683 176.300 0.182 0.000 1.119 197 D CA -1.677 52.422 54.000 0.165 0.000 0.886 197 D CB 1.704 42.657 40.800 0.256 0.000 1.195 197 D HN 0.044 nan 8.370 nan 0.000 0.437 198 P HA -0.024 nan 4.420 nan 0.000 0.228 198 P C -0.315 177.020 177.300 0.057 0.000 1.151 198 P CA 0.716 63.858 63.100 0.070 0.000 0.770 198 P CB 0.170 31.894 31.700 0.040 0.000 0.786 199 N N -0.443 118.290 118.700 0.054 0.000 2.524 199 N HA 0.148 4.888 4.740 -0.000 0.000 0.261 199 N C -1.836 173.584 175.510 -0.150 0.000 0.998 199 N CA -2.150 50.885 53.050 -0.025 0.000 0.915 199 N CB 1.392 39.860 38.487 -0.031 0.000 1.187 199 N HN -0.133 nan 8.380 nan 0.000 0.507 200 P HA -0.147 nan 4.420 nan 0.000 0.228 200 P C 0.318 177.204 177.300 -0.689 0.000 1.151 200 P CA 0.936 63.648 63.100 -0.647 0.000 0.770 200 P CB 0.311 31.848 31.700 -0.270 0.000 0.786 201 K N -0.370 119.812 120.400 -0.362 0.000 2.459 201 K HA 0.159 4.479 4.320 -0.000 0.000 0.193 201 K C 1.856 178.318 176.600 -0.229 0.000 1.030 201 K CA 0.603 56.740 56.287 -0.250 0.000 1.026 201 K CB -0.147 32.268 32.500 -0.141 0.000 0.809 201 K HN 0.106 nan 8.250 nan 0.000 0.504 202 A N 0.807 123.468 122.820 -0.266 0.000 2.178 202 A HA 0.019 4.339 4.320 -0.000 0.000 0.211 202 A C 0.463 178.033 177.584 -0.024 0.000 1.157 202 A CA 0.376 52.353 52.037 -0.100 0.000 0.780 202 A CB -0.184 18.821 19.000 0.008 0.000 0.828 202 A HN 0.328 nan 8.150 nan 0.000 0.476 203 Y N -3.429 116.860 120.300 -0.018 0.000 2.615 203 Y HA 0.782 5.332 4.550 -0.000 0.000 0.341 203 Y C -1.046 174.836 175.900 -0.029 0.000 1.089 203 Y CA -2.416 55.672 58.100 -0.020 0.000 1.049 203 Y CB 0.772 39.224 38.460 -0.013 0.000 1.296 203 Y HN -0.108 nan 8.280 nan 0.000 0.470 204 I N 2.179 122.875 120.570 0.210 0.000 2.436 204 I HA 0.383 4.553 4.170 -0.000 0.000 0.289 204 I C -0.616 175.582 176.117 0.135 0.000 1.010 204 I CA -0.722 60.642 61.300 0.106 0.000 1.098 204 I CB 2.337 40.343 38.000 0.011 0.000 1.266 204 I HN 0.738 nan 8.210 nan 0.000 0.434 205 T N 6.029 120.651 114.554 0.114 0.000 2.922 205 T HA 0.325 4.675 4.350 -0.000 0.000 0.285 205 T C 1.471 176.144 174.700 -0.045 0.000 1.005 205 T CA -0.554 61.572 62.100 0.043 0.000 1.061 205 T CB 1.431 70.330 68.868 0.051 0.000 1.007 205 T HN 0.423 nan 8.240 nan 0.000 0.502 206 L N 1.832 123.002 121.223 -0.089 0.000 2.353 206 L HA -0.009 4.331 4.340 -0.000 0.000 0.220 206 L C 1.681 178.449 176.870 -0.169 0.000 1.133 206 L CA 1.126 55.875 54.840 -0.150 0.000 0.798 206 L CB -0.428 41.535 42.059 -0.159 0.000 0.922 206 L HN 0.593 nan 8.230 nan 0.000 0.445 207 L N -1.639 119.487 121.223 -0.163 0.000 2.616 207 L HA 0.137 4.477 4.340 -0.000 0.000 0.229 207 L C 0.035 176.857 176.870 -0.080 0.000 1.110 207 L CA -0.375 54.358 54.840 -0.178 0.000 0.884 207 L CB -0.069 41.831 42.059 -0.264 0.000 1.115 207 L HN 0.052 nan 8.230 nan 0.000 0.481 208 D N 2.317 122.685 120.400 -0.053 0.000 2.533 208 D HA 0.039 4.679 4.640 -0.000 0.000 0.236 208 D C -0.038 176.244 176.300 -0.031 0.000 1.137 208 D CA 0.367 54.350 54.000 -0.029 0.000 0.867 208 D CB 0.740 41.525 40.800 -0.025 0.000 1.170 208 D HN 0.232 nan 8.370 nan 0.000 0.474 209 D N 0.179 120.569 120.400 -0.017 0.000 2.358 209 D HA 0.312 4.952 4.640 -0.000 0.000 0.244 209 D C 1.032 177.316 176.300 -0.026 0.000 1.163 209 D CA -0.641 53.351 54.000 -0.014 0.000 0.945 209 D CB 0.625 41.423 40.800 -0.003 0.000 1.152 209 D HN 0.196 nan 8.370 nan 0.000 0.451 210 A N 1.164 123.968 122.820 -0.026 0.000 1.903 210 A HA -0.346 3.974 4.320 -0.000 0.000 0.219 210 A C 1.995 179.559 177.584 -0.034 0.000 1.191 210 A CA 2.407 54.424 52.037 -0.034 0.000 0.638 210 A CB -1.000 17.983 19.000 -0.029 0.000 0.823 210 A HN 0.735 nan 8.150 nan 0.000 0.451 211 K N -1.313 119.072 120.400 -0.026 0.000 2.063 211 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 211 K C 2.031 178.612 176.600 -0.032 0.000 1.048 211 K CA 1.974 58.246 56.287 -0.025 0.000 0.928 211 K CB -0.293 32.196 32.500 -0.019 0.000 0.713 211 K HN 0.527 nan 8.250 nan 0.000 0.442 212 T N 1.165 115.699 114.554 -0.033 0.000 2.812 212 T HA -0.031 4.319 4.350 -0.000 0.000 0.264 212 T C 1.814 176.483 174.700 -0.052 0.000 1.042 212 T CA 1.244 63.319 62.100 -0.041 0.000 1.140 212 T CB -0.124 68.721 68.868 -0.038 0.000 0.870 212 T HN 0.169 nan 8.240 nan 0.000 0.445 213 I N 1.034 121.572 120.570 -0.052 0.000 2.264 213 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 213 I C 2.702 178.779 176.117 -0.067 0.000 1.111 213 I CA 1.422 62.684 61.300 -0.063 0.000 1.382 213 I CB -0.307 37.652 38.000 -0.068 0.000 1.060 213 I HN 0.317 nan 8.210 nan 0.000 0.418 214 E N 0.851 121.016 120.200 -0.058 0.000 2.107 214 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 214 E C 2.237 178.808 176.600 -0.049 0.000 0.982 214 E CA 0.811 57.178 56.400 -0.054 0.000 0.809 214 E CB 0.166 29.840 29.700 -0.043 0.000 0.756 214 E HN 0.122 nan 8.360 nan 0.000 0.459 215 K N 1.037 121.410 120.400 -0.046 0.000 2.057 215 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 215 K C 1.848 178.416 176.600 -0.054 0.000 1.050 215 K CA 1.253 57.514 56.287 -0.044 0.000 0.935 215 K CB 0.037 32.512 32.500 -0.042 0.000 0.715 215 K HN 0.043 nan 8.250 nan 0.000 0.439 216 K N 0.315 120.675 120.400 -0.067 0.000 2.062 216 K HA -0.014 4.306 4.320 -0.000 0.000 0.205 216 K C 2.076 178.633 176.600 -0.073 0.000 1.051 216 K CA 0.817 57.056 56.287 -0.080 0.000 0.941 216 K CB -0.029 32.413 32.500 -0.097 0.000 0.719 216 K HN 0.056 nan 8.250 nan 0.000 0.440 217 I N 1.657 122.183 120.570 -0.073 0.000 2.394 217 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 217 I C 2.179 178.256 176.117 -0.065 0.000 1.136 217 I CA 1.349 62.601 61.300 -0.080 0.000 1.425 217 I CB -0.601 37.336 38.000 -0.104 0.000 1.079 217 I HN 0.175 nan 8.210 nan 0.000 0.425 218 K N 0.569 120.939 120.400 -0.050 0.000 2.365 218 K HA -0.046 4.274 4.320 -0.000 0.000 0.199 218 K C 1.751 178.338 176.600 -0.021 0.000 1.045 218 K CA 0.859 57.129 56.287 -0.028 0.000 0.962 218 K CB 0.269 32.758 32.500 -0.020 0.000 0.759 218 K HN 0.150 nan 8.250 nan 0.000 0.469 219 S N 0.429 116.109 115.700 -0.034 0.000 2.535 219 S HA 0.189 4.659 4.470 -0.000 0.000 0.214 219 S C 0.257 174.836 174.600 -0.035 0.000 0.980 219 S CA -0.047 58.135 58.200 -0.031 0.000 0.907 219 S CB 0.607 63.783 63.200 -0.040 0.000 0.790 219 S HN 0.383 nan 8.310 nan 0.000 0.510 220 A N 2.885 125.679 122.820 -0.044 0.000 2.580 220 A HA 0.281 4.601 4.320 -0.000 0.000 0.244 220 A C 0.733 178.289 177.584 -0.047 0.000 1.045 220 A CA -0.215 51.793 52.037 -0.048 0.000 0.761 220 A CB -0.407 18.560 19.000 -0.056 0.000 0.962 220 A HN 0.485 nan 8.150 nan 0.000 0.512 221 V N 2.529 122.416 119.914 -0.046 0.000 2.740 221 V HA 0.549 4.669 4.120 -0.000 0.000 0.303 221 V C 0.658 176.705 176.094 -0.078 0.000 1.054 221 V CA 0.389 62.663 62.300 -0.045 0.000 1.106 221 V CB 0.139 31.941 31.823 -0.035 0.000 0.957 221 V HN 1.274 nan 8.190 nan 0.000 0.486 222 T N 1.517 116.023 114.554 -0.081 0.000 2.511 222 T HA 0.702 5.052 4.350 -0.000 0.000 0.209 222 T C -0.428 174.243 174.700 -0.048 0.000 0.805 222 T CA 0.193 62.198 62.100 -0.158 0.000 1.241 222 T CB 1.168 69.833 68.868 -0.338 0.000 1.785 222 T HN 0.905 nan 8.240 nan 0.000 0.492 223 D N -0.737 119.692 120.400 0.048 0.000 3.076 223 D HA 0.548 5.188 4.640 -0.000 0.000 0.301 223 D C 0.170 176.568 176.300 0.163 0.000 1.260 223 D CA -0.643 53.411 54.000 0.091 0.000 1.027 223 D CB 0.377 41.214 40.800 0.062 0.000 1.370 223 D HN 0.333 nan 8.370 nan 0.000 0.602 224 S N -1.566 114.196 115.700 0.104 0.000 2.540 224 S HA 0.059 4.529 4.470 -0.000 0.000 0.222 224 S C 1.263 175.884 174.600 0.036 0.000 1.008 224 S CA -0.089 58.152 58.200 0.070 0.000 0.939 224 S CB 0.015 63.237 63.200 0.035 0.000 0.865 224 S HN 0.561 nan 8.310 nan 0.000 0.499 225 E N 2.004 122.238 120.200 0.055 0.000 2.072 225 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 225 E C 1.249 177.801 176.600 -0.080 0.000 0.985 225 E CA 0.969 57.375 56.400 0.009 0.000 0.801 225 E CB -0.295 29.425 29.700 0.034 0.000 0.750 225 E HN 0.471 nan 8.360 nan 0.000 0.452 226 G N 1.075 109.772 108.800 -0.171 0.000 2.198 226 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 226 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 226 G C 0.084 174.652 174.900 -0.553 0.000 1.042 226 G CA 0.663 45.337 45.100 -0.710 0.000 0.791 226 G HN 0.566 nan 8.290 nan 0.000 0.502 227 T N -2.010 112.429 114.554 -0.191 0.000 2.928 227 T HA 0.616 4.966 4.350 -0.000 0.000 0.296 227 T C 0.120 174.878 174.700 0.097 0.000 1.000 227 T CA -1.107 60.963 62.100 -0.050 0.000 0.989 227 T CB 1.700 70.549 68.868 -0.033 0.000 1.005 227 T HN 0.449 nan 8.240 nan 0.000 0.442 228 I N 3.412 123.994 120.570 0.020 0.000 2.472 228 I HA 0.250 4.420 4.170 -0.000 0.000 0.305 228 I C 0.772 176.823 176.117 -0.110 0.000 1.196 228 I CA 0.394 61.599 61.300 -0.158 0.000 1.613 228 I CB -1.264 36.498 38.000 -0.396 0.000 1.501 228 I HN 0.693 nan 8.210 nan 0.000 0.754 229 R N 4.626 125.090 120.500 -0.059 0.000 2.575 229 R HA 0.277 4.617 4.340 -0.000 0.000 0.293 229 R C -1.173 175.134 176.300 0.012 0.000 0.983 229 R CA -0.762 55.334 56.100 -0.006 0.000 0.887 229 R CB 1.784 32.091 30.300 0.012 0.000 1.184 229 R HN 0.251 nan 8.270 nan 0.000 0.445 230 Y N 2.906 123.176 120.300 -0.050 0.000 2.425 230 Y HA 0.198 4.748 4.550 -0.000 0.000 0.331 230 Y C -0.662 175.226 175.900 -0.020 0.000 1.157 230 Y CA 0.835 58.914 58.100 -0.034 0.000 1.372 230 Y CB 0.840 39.286 38.460 -0.023 0.000 1.253 230 Y HN 0.701 nan 8.280 nan 0.000 0.536 231 D N 4.951 125.241 120.400 -0.184 0.000 2.229 231 D HA 0.102 4.742 4.640 -0.000 0.000 0.209 231 D C 0.127 176.328 176.300 -0.164 0.000 1.295 231 D CA -0.425 53.559 54.000 -0.027 0.000 0.913 231 D CB 0.563 41.358 40.800 -0.007 0.000 1.581 231 D HN 0.403 nan 8.370 nan 0.000 0.502 232 K N 1.623 121.971 120.400 -0.086 0.000 2.044 232 K HA -0.220 4.100 4.320 -0.000 0.000 0.224 232 K C 1.489 178.046 176.600 -0.072 0.000 1.056 232 K CA 2.129 58.369 56.287 -0.078 0.000 0.962 232 K CB -0.133 32.395 32.500 0.047 0.000 0.730 232 K HN 0.745 nan 8.250 nan 0.000 0.453 233 E N -0.750 119.432 120.200 -0.029 0.000 2.400 233 E HA 0.083 4.433 4.350 -0.000 0.000 0.195 233 E C 1.532 178.115 176.600 -0.027 0.000 1.012 233 E CA 0.750 57.137 56.400 -0.022 0.000 0.875 233 E CB 0.261 29.959 29.700 -0.003 0.000 0.859 233 E HN 0.249 nan 8.360 nan 0.000 0.498 234 A N 1.394 124.195 122.820 -0.033 0.000 2.108 234 A HA 0.155 4.475 4.320 -0.000 0.000 0.206 234 A C 1.268 178.832 177.584 -0.032 0.000 1.212 234 A CA 0.009 52.032 52.037 -0.024 0.000 0.843 234 A CB 0.315 19.308 19.000 -0.011 0.000 0.902 234 A HN -0.002 nan 8.150 nan 0.000 0.477 235 K N 0.055 120.419 120.400 -0.060 0.000 3.122 235 K HA 0.241 4.561 4.320 -0.000 0.000 0.193 235 K C -2.397 174.119 176.600 -0.141 0.000 1.141 235 K CA -1.540 54.695 56.287 -0.086 0.000 0.975 235 K CB 1.154 33.602 32.500 -0.087 0.000 1.173 235 K HN 0.124 nan 8.250 nan 0.000 0.546 236 P HA -0.216 nan 4.420 nan 0.000 0.214 236 P C 1.531 178.751 177.300 -0.132 0.000 1.163 236 P CA 1.410 64.438 63.100 -0.119 0.000 0.883 236 P CB 0.232 31.890 31.700 -0.071 0.000 0.788 237 G N 0.332 109.066 108.800 -0.110 0.000 2.545 237 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 237 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 237 G C 1.514 176.332 174.900 -0.137 0.000 1.218 237 G CA 0.718 45.752 45.100 -0.110 0.000 0.787 237 G HN 0.124 nan 8.290 nan 0.000 0.571 238 I N 1.504 121.957 120.570 -0.195 0.000 2.264 238 I HA -0.142 4.028 4.170 -0.000 0.000 0.248 238 I C 2.955 178.968 176.117 -0.173 0.000 1.111 238 I CA 1.395 62.565 61.300 -0.217 0.000 1.382 238 I CB -0.974 36.833 38.000 -0.322 0.000 1.060 238 I HN 0.126 nan 8.210 nan 0.000 0.418 239 S N 0.891 116.420 115.700 -0.285 0.000 2.368 239 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 239 S C 1.773 176.236 174.600 -0.228 0.000 1.030 239 S CA 1.661 59.557 58.200 -0.506 0.000 0.999 239 S CB -0.440 62.208 63.200 -0.921 0.000 0.844 239 S HN 0.483 nan 8.310 nan 0.000 0.459 240 N N 1.305 119.924 118.700 -0.135 0.000 2.084 240 N HA -0.057 4.683 4.740 -0.000 0.000 0.190 240 N C 1.523 177.055 175.510 0.037 0.000 1.030 240 N CA 0.944 53.978 53.050 -0.027 0.000 0.849 240 N CB -0.467 38.001 38.487 -0.032 0.000 1.012 240 N HN 0.132 nan 8.380 nan 0.000 0.423 241 L N 0.594 121.844 121.223 0.044 0.000 2.046 241 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 241 L C 2.193 179.204 176.870 0.235 0.000 1.077 241 L CA 1.166 56.073 54.840 0.111 0.000 0.747 241 L CB -0.824 41.334 42.059 0.165 0.000 0.896 241 L HN 0.307 nan 8.230 nan 0.000 0.432 242 L N -1.203 120.191 121.223 0.285 0.000 2.083 242 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 242 L C 2.192 179.230 176.870 0.280 0.000 1.083 242 L CA 1.090 56.136 54.840 0.343 0.000 0.752 242 L CB -0.342 41.864 42.059 0.244 0.000 0.899 242 L HN 0.358 nan 8.230 nan 0.000 0.433 243 N N 0.099 118.946 118.700 0.244 0.000 2.106 243 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 243 N C 1.788 177.398 175.510 0.167 0.000 1.029 243 N CA 1.218 54.397 53.050 0.215 0.000 0.848 243 N CB -0.058 38.548 38.487 0.198 0.000 1.007 243 N HN 0.182 nan 8.380 nan 0.000 0.423 244 I N -0.576 120.078 120.570 0.139 0.000 2.208 244 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 244 I C 1.805 178.000 176.117 0.131 0.000 1.097 244 I CA 1.003 62.362 61.300 0.099 0.000 1.363 244 I CB -0.360 37.666 38.000 0.043 0.000 1.051 244 I HN 0.250 nan 8.210 nan 0.000 0.413 245 Y N 1.276 121.583 120.300 0.013 0.000 2.089 245 Y HA -0.304 4.246 4.550 -0.000 0.000 0.282 245 Y C 3.015 178.945 175.900 0.050 0.000 1.139 245 Y CA 1.536 59.635 58.100 -0.002 0.000 1.123 245 Y CB -0.800 37.651 38.460 -0.015 0.000 0.980 245 Y HN 0.110 nan 8.280 nan 0.000 0.493 246 S N -0.892 115.008 115.700 0.333 0.000 2.359 246 S HA -0.247 4.223 4.470 -0.000 0.000 0.222 246 S C 2.168 176.867 174.600 0.164 0.000 1.038 246 S CA 2.908 61.230 58.200 0.204 0.000 1.051 246 S CB -1.057 62.219 63.200 0.126 0.000 0.944 246 S HN 0.749 nan 8.310 nan 0.000 0.433 247 T N 0.007 114.641 114.554 0.134 0.000 2.929 247 T HA 0.064 4.414 4.350 -0.000 0.000 0.271 247 T C 1.732 176.495 174.700 0.105 0.000 1.085 247 T CA 1.260 63.420 62.100 0.099 0.000 1.125 247 T CB -0.430 68.487 68.868 0.082 0.000 0.874 247 T HN 0.435 nan 8.240 nan 0.000 0.494 248 L N 1.178 122.469 121.223 0.113 0.000 2.477 248 L HA 0.213 4.553 4.340 -0.000 0.000 0.220 248 L C 2.790 179.709 176.870 0.083 0.000 1.106 248 L CA 0.824 55.716 54.840 0.086 0.000 0.851 248 L CB -0.115 41.961 42.059 0.029 0.000 0.994 248 L HN 0.450 nan 8.230 nan 0.000 0.462 249 S N -1.673 114.110 115.700 0.139 0.000 2.497 249 S HA 0.237 4.707 4.470 -0.000 0.000 0.218 249 S C 1.583 176.264 174.600 0.136 0.000 1.023 249 S CA 0.527 58.822 58.200 0.160 0.000 0.913 249 S CB 0.991 64.386 63.200 0.326 0.000 0.800 249 S HN 0.408 nan 8.310 nan 0.000 0.505 250 G N 1.081 109.954 108.800 0.123 0.000 2.258 250 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.233 250 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.233 250 G C -0.105 174.843 174.900 0.080 0.000 1.006 250 G CA 0.017 45.169 45.100 0.087 0.000 0.620 250 G HN 0.630 nan 8.290 nan 0.000 0.511 251 Q N 1.691 121.553 119.800 0.103 0.000 2.314 251 Q HA 0.519 4.859 4.340 -0.000 0.000 0.258 251 Q C 0.956 176.986 176.000 0.050 0.000 0.954 251 Q CA 0.281 56.127 55.803 0.072 0.000 0.890 251 Q CB 1.305 30.090 28.738 0.079 0.000 1.210 251 Q HN 0.709 nan 8.270 nan 0.000 0.410 252 S N 1.702 117.418 115.700 0.026 0.000 2.606 252 S HA 0.110 4.580 4.470 -0.000 0.000 0.257 252 S C 1.025 175.626 174.600 0.000 0.000 1.327 252 S CA -0.462 57.743 58.200 0.008 0.000 0.984 252 S CB 0.398 63.594 63.200 -0.007 0.000 0.941 252 S HN 0.643 nan 8.310 nan 0.000 0.576 253 I N 0.581 121.138 120.570 -0.020 0.000 2.676 253 I HA -0.086 4.084 4.170 -0.000 0.000 0.259 253 I C 2.327 178.438 176.117 -0.011 0.000 1.194 253 I CA 1.003 62.294 61.300 -0.014 0.000 1.473 253 I CB -0.474 37.477 38.000 -0.081 0.000 1.096 253 I HN 0.636 nan 8.210 nan 0.000 0.443 254 E N 0.913 121.100 120.200 -0.022 0.000 2.028 254 E HA -0.222 4.128 4.350 -0.000 0.000 0.190 254 E C 2.030 178.632 176.600 0.004 0.000 0.984 254 E CA 1.040 57.433 56.400 -0.011 0.000 0.800 254 E CB -0.159 29.531 29.700 -0.017 0.000 0.758 254 E HN 0.348 nan 8.360 nan 0.000 0.448 255 E N 0.219 120.422 120.200 0.005 0.000 2.085 255 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 255 E C 1.962 178.579 176.600 0.028 0.000 0.994 255 E CA 0.922 57.330 56.400 0.013 0.000 0.801 255 E CB -0.078 29.630 29.700 0.014 0.000 0.743 255 E HN 0.193 nan 8.360 nan 0.000 0.453 256 L N 0.485 121.724 121.223 0.026 0.000 2.056 256 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 256 L C 2.447 179.408 176.870 0.152 0.000 1.078 256 L CA 1.215 56.097 54.840 0.070 0.000 0.749 256 L CB -0.346 41.669 42.059 -0.074 0.000 0.901 256 L HN 0.153 nan 8.230 nan 0.000 0.433 257 E N -0.143 120.093 120.200 0.060 0.000 2.058 257 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 257 E C 2.237 178.876 176.600 0.065 0.000 0.997 257 E CA 1.303 57.730 56.400 0.046 0.000 0.801 257 E CB -0.047 29.668 29.700 0.024 0.000 0.746 257 E HN 0.272 nan 8.360 nan 0.000 0.450 258 R N 1.298 121.824 120.500 0.043 0.000 2.070 258 R HA -0.183 4.157 4.340 -0.000 0.000 0.233 258 R C 2.327 178.632 176.300 0.008 0.000 1.137 258 R CA 1.886 57.998 56.100 0.021 0.000 0.945 258 R CB -0.253 30.052 30.300 0.007 0.000 0.845 258 R HN 0.080 nan 8.270 nan 0.000 0.430 259 Q N -1.018 118.783 119.800 0.002 0.000 2.308 259 Q HA -0.193 4.147 4.340 -0.000 0.000 0.209 259 Q C -0.062 175.765 176.000 -0.290 0.000 0.985 259 Q CA 1.411 57.144 55.803 -0.117 0.000 0.881 259 Q CB 0.114 28.786 28.738 -0.109 0.000 0.917 259 Q HN 0.536 nan 8.270 nan 0.000 0.443 260 Y N -0.292 120.007 120.300 -0.000 0.000 2.736 260 Y HA 0.156 4.706 4.550 -0.000 0.000 0.293 260 Y C 0.923 176.812 175.900 -0.017 0.000 1.062 260 Y CA -0.473 57.633 58.100 0.010 0.000 1.247 260 Y CB 0.374 38.834 38.460 -0.001 0.000 1.200 260 Y HN 0.132 nan 8.280 nan 0.000 0.552 261 E N 1.340 121.570 120.200 0.048 0.000 2.017 261 E HA -0.201 4.149 4.350 -0.000 0.000 0.220 261 E C 2.321 178.934 176.600 0.023 0.000 1.032 261 E CA 2.247 58.662 56.400 0.026 0.000 0.888 261 E CB -0.582 29.119 29.700 0.001 0.000 0.801 261 E HN 0.469 nan 8.360 nan 0.000 0.503 262 G N 0.252 109.059 108.800 0.012 0.000 2.985 262 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.209 262 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.209 262 G C -0.011 174.898 174.900 0.016 0.000 1.165 262 G CA -0.246 44.856 45.100 0.004 0.000 0.776 262 G HN 0.049 nan 8.290 nan 0.000 0.541 263 K N 1.081 121.515 120.400 0.057 0.000 2.414 263 K HA 0.254 4.574 4.320 -0.000 0.000 0.272 263 K C 0.782 177.432 176.600 0.083 0.000 0.993 263 K CA 0.060 56.414 56.287 0.112 0.000 0.964 263 K CB 1.063 33.710 32.500 0.244 0.000 0.925 263 K HN 0.099 nan 8.250 nan 0.000 0.487 264 G N 0.579 109.422 108.800 0.070 0.000 2.532 264 G HA2 0.187 4.147 3.960 -0.000 0.000 0.291 264 G HA3 0.187 4.147 3.960 -0.000 0.000 0.291 264 G C 0.146 175.130 174.900 0.140 0.000 1.349 264 G CA -0.369 44.712 45.100 -0.032 0.000 1.038 264 G HN 0.497 nan 8.290 nan 0.000 0.518 265 Y N 0.494 120.845 120.300 0.084 0.000 2.373 265 Y HA 0.047 4.597 4.550 -0.000 0.000 0.293 265 Y C 2.848 178.847 175.900 0.165 0.000 1.129 265 Y CA 0.336 58.517 58.100 0.135 0.000 1.226 265 Y CB -1.069 37.446 38.460 0.092 0.000 1.000 265 Y HN 0.495 nan 8.280 nan 0.000 0.549 266 G N 0.699 109.653 108.800 0.257 0.000 2.553 266 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 266 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 266 G C 1.796 176.810 174.900 0.191 0.000 1.195 266 G CA 2.528 47.735 45.100 0.178 0.000 0.779 266 G HN 0.379 nan 8.290 nan 0.000 0.577 267 V N -2.210 117.840 119.914 0.227 0.000 2.667 267 V HA 0.056 4.176 4.120 -0.000 0.000 0.252 267 V C 2.374 178.683 176.094 0.358 0.000 1.065 267 V CA 1.709 64.164 62.300 0.258 0.000 1.083 267 V CB -0.770 31.214 31.823 0.268 0.000 0.692 267 V HN 0.193 nan 8.190 nan 0.000 0.468 268 F N 1.919 121.989 119.950 0.201 0.000 2.075 268 F HA 0.003 4.530 4.527 -0.000 0.000 0.297 268 F C 2.438 178.268 175.800 0.049 0.000 1.113 268 F CA 1.921 59.945 58.000 0.041 0.000 1.218 268 F CB -0.396 38.563 39.000 -0.068 0.000 0.984 268 F HN -0.013 nan 8.300 nan 0.000 0.472 269 K N 0.653 121.072 120.400 0.032 0.000 2.009 269 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 269 K C 2.316 178.856 176.600 -0.101 0.000 1.049 269 K CA 1.400 57.627 56.287 -0.100 0.000 0.929 269 K CB -1.272 31.236 32.500 0.013 0.000 0.714 269 K HN 0.369 nan 8.250 nan 0.000 0.440 270 A N 2.227 125.047 122.820 -0.000 0.000 1.917 270 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 270 A C 1.855 179.421 177.584 -0.030 0.000 1.182 270 A CA 2.207 54.245 52.037 0.001 0.000 0.633 270 A CB -0.456 18.576 19.000 0.053 0.000 0.819 270 A HN 0.252 nan 8.150 nan 0.000 0.448 271 D N -0.762 119.640 120.400 0.003 0.000 2.123 271 D HA -0.076 4.564 4.640 -0.000 0.000 0.200 271 D C 1.867 178.014 176.300 -0.255 0.000 0.976 271 D CA 1.134 55.131 54.000 -0.006 0.000 0.831 271 D CB -0.435 40.525 40.800 0.267 0.000 0.974 271 D HN 0.341 nan 8.370 nan 0.000 0.469 272 L N 1.072 122.042 121.223 -0.423 0.000 2.079 272 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 272 L C 2.079 178.715 176.870 -0.389 0.000 1.081 272 L CA 1.653 56.117 54.840 -0.628 0.000 0.752 272 L CB -0.591 41.093 42.059 -0.624 0.000 0.896 272 L HN -0.040 nan 8.230 nan 0.000 0.433 273 A N -1.312 121.355 122.820 -0.253 0.000 1.933 273 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 273 A C 2.162 179.653 177.584 -0.155 0.000 1.175 273 A CA 1.568 53.502 52.037 -0.172 0.000 0.628 273 A CB -0.442 18.489 19.000 -0.115 0.000 0.814 273 A HN 0.589 nan 8.150 nan 0.000 0.444 274 Q N -0.703 119.005 119.800 -0.153 0.000 2.049 274 Q HA -0.080 4.260 4.340 -0.000 0.000 0.198 274 Q C 2.318 178.231 176.000 -0.145 0.000 0.971 274 Q CA 1.496 57.228 55.803 -0.118 0.000 0.833 274 Q CB -1.159 27.530 28.738 -0.081 0.000 0.896 274 Q HN 0.509 nan 8.270 nan 0.000 0.434 275 V N 0.639 120.418 119.914 -0.226 0.000 2.490 275 V HA -0.181 3.939 4.120 -0.000 0.000 0.250 275 V C 2.119 178.103 176.094 -0.185 0.000 1.061 275 V CA 1.295 63.459 62.300 -0.227 0.000 1.064 275 V CB -0.217 31.368 31.823 -0.397 0.000 0.670 275 V HN 0.118 nan 8.190 nan 0.000 0.461 276 V N 0.091 119.887 119.914 -0.197 0.000 2.323 276 V HA -0.166 3.954 4.120 -0.000 0.000 0.244 276 V C 2.315 178.331 176.094 -0.129 0.000 1.041 276 V CA 2.339 64.545 62.300 -0.157 0.000 1.025 276 V CB -0.446 31.285 31.823 -0.153 0.000 0.656 276 V HN 0.491 nan 8.190 nan 0.000 0.451 277 I N 0.028 120.530 120.570 -0.113 0.000 2.264 277 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 277 I C 2.545 178.616 176.117 -0.075 0.000 1.111 277 I CA 1.475 62.723 61.300 -0.087 0.000 1.382 277 I CB -0.282 37.676 38.000 -0.071 0.000 1.060 277 I HN 0.316 nan 8.210 nan 0.000 0.418 278 E N 0.450 120.605 120.200 -0.076 0.000 2.274 278 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 278 E C 2.026 178.592 176.600 -0.057 0.000 0.996 278 E CA 1.144 57.510 56.400 -0.056 0.000 0.840 278 E CB -0.082 29.588 29.700 -0.050 0.000 0.772 278 E HN 0.343 nan 8.360 nan 0.000 0.491 279 T N -0.148 114.356 114.554 -0.083 0.000 2.937 279 T HA 0.068 4.418 4.350 -0.000 0.000 0.260 279 T C 1.658 176.277 174.700 -0.135 0.000 1.051 279 T CA 0.524 62.566 62.100 -0.096 0.000 1.141 279 T CB 0.054 68.849 68.868 -0.123 0.000 0.879 279 T HN 0.113 nan 8.240 nan 0.000 0.459 280 L N 0.416 121.554 121.223 -0.143 0.000 2.270 280 L HA 0.194 4.534 4.340 -0.000 0.000 0.210 280 L C 2.776 179.604 176.870 -0.071 0.000 1.104 280 L CA 0.462 55.214 54.840 -0.147 0.000 0.804 280 L CB -0.495 41.473 42.059 -0.152 0.000 0.937 280 L HN 0.124 nan 8.230 nan 0.000 0.450 281 R N 1.099 121.572 120.500 -0.045 0.000 2.112 281 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 281 R C -0.327 175.985 176.300 0.021 0.000 1.137 281 R CA 2.291 58.386 56.100 -0.008 0.000 0.944 281 R CB -1.220 29.074 30.300 -0.010 0.000 0.857 281 R HN 0.249 nan 8.270 nan 0.000 0.435 282 P HA -0.162 nan 4.420 nan 0.000 0.215 282 P C 1.603 178.947 177.300 0.074 0.000 1.157 282 P CA 1.490 64.616 63.100 0.044 0.000 0.863 282 P CB -0.211 31.509 31.700 0.035 0.000 0.787 283 I N 0.006 120.602 120.570 0.043 0.000 2.151 283 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 283 I C 2.908 179.093 176.117 0.113 0.000 1.080 283 I CA 1.768 63.104 61.300 0.061 0.000 1.339 283 I CB -0.867 37.110 38.000 -0.037 0.000 1.039 283 I HN -0.005 nan 8.210 nan 0.000 0.409 284 Q N 0.284 120.130 119.800 0.077 0.000 2.084 284 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 284 Q C 2.126 178.316 176.000 0.316 0.000 0.978 284 Q CA 1.550 57.438 55.803 0.142 0.000 0.844 284 Q CB -0.145 28.652 28.738 0.097 0.000 0.898 284 Q HN 0.550 nan 8.270 nan 0.000 0.426 285 E N 0.678 121.017 120.200 0.232 0.000 2.012 285 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 285 E C 2.068 178.838 176.600 0.283 0.000 1.007 285 E CA 0.928 57.471 56.400 0.238 0.000 0.816 285 E CB -0.053 29.724 29.700 0.129 0.000 0.762 285 E HN 0.215 nan 8.360 nan 0.000 0.451 286 R N -0.238 120.413 120.500 0.253 0.000 2.133 286 R HA -0.244 4.096 4.340 -0.000 0.000 0.247 286 R C 2.381 178.908 176.300 0.378 0.000 1.151 286 R CA 1.824 58.120 56.100 0.327 0.000 0.971 286 R CB -0.548 29.945 30.300 0.323 0.000 0.866 286 R HN 0.351 nan 8.270 nan 0.000 0.447 287 Y N 0.678 121.095 120.300 0.194 0.000 2.097 287 Y HA -0.304 4.246 4.550 -0.000 0.000 0.282 287 Y C 2.056 177.985 175.900 0.049 0.000 1.152 287 Y CA 2.073 60.232 58.100 0.099 0.000 1.136 287 Y CB -0.388 38.044 38.460 -0.046 0.000 0.975 287 Y HN 0.142 nan 8.280 nan 0.000 0.498 288 H N -1.875 117.280 119.070 0.142 0.000 2.389 288 H HA -0.126 4.430 4.556 -0.000 0.000 0.299 288 H C 2.055 177.373 175.328 -0.016 0.000 1.081 288 H CA 1.735 57.779 56.048 -0.006 0.000 1.345 288 H CB -0.398 29.435 29.762 0.119 0.000 1.393 288 H HN 0.577 nan 8.280 nan 0.000 0.520 289 H N -0.684 118.425 119.070 0.066 0.000 2.319 289 H HA -0.213 4.343 4.556 -0.000 0.000 0.297 289 H C 1.777 177.015 175.328 -0.150 0.000 1.097 289 H CA 2.000 58.001 56.048 -0.078 0.000 1.285 289 H CB -0.773 28.898 29.762 -0.151 0.000 1.368 289 H HN 0.447 nan 8.280 nan 0.000 0.495 290 W N -0.083 120.911 121.300 -0.510 0.000 2.379 290 W HA -0.125 4.534 4.660 -0.000 0.000 0.307 290 W C 2.606 178.912 176.519 -0.354 0.000 1.200 290 W CA 0.661 57.692 57.345 -0.524 0.000 1.297 290 W CB -0.163 29.059 29.460 -0.397 0.000 1.140 290 W HN 0.179 nan 8.180 nan 0.000 0.507 291 M N 0.576 120.070 119.600 -0.177 0.000 2.089 291 M HA -0.237 4.243 4.480 -0.000 0.000 0.257 291 M C 1.862 178.108 176.300 -0.090 0.000 1.071 291 M CA 2.170 57.331 55.300 -0.231 0.000 1.096 291 M CB -1.594 30.738 32.600 -0.447 0.000 1.330 291 M HN 0.294 nan 8.290 nan 0.000 0.403 292 E N -1.557 118.611 120.200 -0.052 0.000 2.474 292 E HA 0.077 4.427 4.350 -0.000 0.000 0.195 292 E C 0.486 177.078 176.600 -0.014 0.000 1.039 292 E CA -0.057 56.337 56.400 -0.011 0.000 0.881 292 E CB 0.118 29.830 29.700 0.021 0.000 0.970 292 E HN 0.153 nan 8.360 nan 0.000 0.486 293 S N 1.268 116.942 115.700 -0.044 0.000 2.562 293 S HA 0.018 4.488 4.470 -0.000 0.000 0.275 293 S C 0.868 175.464 174.600 -0.008 0.000 1.281 293 S CA -0.482 57.684 58.200 -0.056 0.000 1.045 293 S CB 1.136 64.210 63.200 -0.210 0.000 0.962 293 S HN 0.412 nan 8.310 nan 0.000 0.503 294 E N 2.711 122.913 120.200 0.003 0.000 2.482 294 E HA 0.014 4.364 4.350 -0.000 0.000 0.196 294 E C 0.840 177.475 176.600 0.058 0.000 1.047 294 E CA 0.196 56.612 56.400 0.027 0.000 0.869 294 E CB -0.003 29.708 29.700 0.018 0.000 0.836 294 E HN 0.592 nan 8.360 nan 0.000 0.520 295 E N 0.741 120.973 120.200 0.053 0.000 2.401 295 E HA -0.122 4.228 4.350 -0.000 0.000 0.199 295 E C 1.741 178.547 176.600 0.343 0.000 1.023 295 E CA 0.264 56.739 56.400 0.125 0.000 0.859 295 E CB 0.045 29.739 29.700 -0.009 0.000 0.780 295 E HN 0.323 nan 8.360 nan 0.000 0.523 296 L N 1.319 122.741 121.223 0.331 0.000 2.005 296 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 296 L C 1.253 178.181 176.870 0.097 0.000 1.072 296 L CA 2.045 57.053 54.840 0.280 0.000 0.744 296 L CB -0.469 41.697 42.059 0.178 0.000 0.895 296 L HN -0.079 nan 8.230 nan 0.000 0.433 297 D N -1.127 119.315 120.400 0.069 0.000 2.178 297 D HA -0.191 4.449 4.640 -0.000 0.000 0.201 297 D C 2.212 178.538 176.300 0.044 0.000 0.980 297 D CA 0.958 54.979 54.000 0.034 0.000 0.842 297 D CB -0.040 40.775 40.800 0.025 0.000 0.948 297 D HN 0.145 nan 8.370 nan 0.000 0.472 298 R N 0.227 120.770 120.500 0.072 0.000 2.083 298 R HA -0.099 4.241 4.340 -0.000 0.000 0.237 298 R C 1.974 178.313 176.300 0.065 0.000 1.137 298 R CA 0.798 56.940 56.100 0.071 0.000 0.951 298 R CB -0.548 29.806 30.300 0.091 0.000 0.851 298 R HN 0.074 nan 8.270 nan 0.000 0.434 299 V N 0.417 120.377 119.914 0.077 0.000 2.358 299 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 299 V C 2.147 178.239 176.094 -0.002 0.000 1.047 299 V CA 1.623 63.940 62.300 0.027 0.000 1.035 299 V CB -0.365 31.430 31.823 -0.047 0.000 0.658 299 V HN 0.310 nan 8.190 nan 0.000 0.452 300 L N -0.348 120.869 121.223 -0.011 0.000 2.201 300 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 300 L C 2.188 179.079 176.870 0.036 0.000 1.105 300 L CA 1.178 56.018 54.840 0.001 0.000 0.775 300 L CB -0.547 41.498 42.059 -0.023 0.000 0.913 300 L HN 0.355 nan 8.230 nan 0.000 0.440 301 D N -0.031 120.388 120.400 0.031 0.000 2.085 301 D HA -0.207 4.433 4.640 -0.000 0.000 0.199 301 D C 2.028 178.349 176.300 0.035 0.000 0.981 301 D CA 1.057 55.078 54.000 0.034 0.000 0.834 301 D CB -0.024 40.794 40.800 0.030 0.000 0.992 301 D HN 0.220 nan 8.370 nan 0.000 0.457 302 E N 0.026 120.244 120.200 0.031 0.000 2.267 302 E HA -0.126 4.224 4.350 -0.000 0.000 0.197 302 E C 1.917 178.528 176.600 0.018 0.000 0.998 302 E CA 1.036 57.451 56.400 0.024 0.000 0.830 302 E CB -0.123 29.592 29.700 0.025 0.000 0.751 302 E HN 0.284 nan 8.360 nan 0.000 0.491 303 G N 0.617 109.438 108.800 0.034 0.000 2.394 303 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.214 303 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.214 303 G C 1.627 176.547 174.900 0.032 0.000 1.176 303 G CA 0.642 45.771 45.100 0.049 0.000 0.786 303 G HN 0.357 nan 8.290 nan 0.000 0.533 304 A N 0.396 123.272 122.820 0.093 0.000 2.019 304 A HA 0.019 4.339 4.320 -0.000 0.000 0.219 304 A C 2.086 179.670 177.584 -0.001 0.000 1.164 304 A CA 1.922 54.008 52.037 0.083 0.000 0.644 304 A CB -0.315 18.762 19.000 0.128 0.000 0.805 304 A HN 0.472 nan 8.150 nan 0.000 0.449 305 E N -0.208 119.996 120.200 0.006 0.000 2.107 305 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 305 E C 1.847 178.442 176.600 -0.009 0.000 0.982 305 E CA 0.995 57.398 56.400 0.004 0.000 0.809 305 E CB -0.010 29.697 29.700 0.012 0.000 0.756 305 E HN 0.610 nan 8.360 nan 0.000 0.459 306 K N -0.096 120.289 120.400 -0.025 0.000 2.116 306 K HA -0.001 4.319 4.320 -0.000 0.000 0.203 306 K C 2.079 178.676 176.600 -0.005 0.000 1.052 306 K CA 0.779 57.058 56.287 -0.013 0.000 0.952 306 K CB 0.064 32.548 32.500 -0.026 0.000 0.729 306 K HN 0.028 nan 8.250 nan 0.000 0.446 307 A N 1.798 124.528 122.820 -0.149 0.000 1.898 307 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 307 A C 1.930 179.527 177.584 0.022 0.000 1.181 307 A CA 1.760 53.662 52.037 -0.224 0.000 0.620 307 A CB -0.591 17.634 19.000 -1.292 0.000 0.819 307 A HN 0.272 nan 8.150 nan 0.000 0.442 308 N N -0.286 118.399 118.700 -0.025 0.000 2.142 308 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 308 N C 1.967 177.489 175.510 0.020 0.000 1.023 308 N CA 1.360 54.425 53.050 0.024 0.000 0.852 308 N CB -0.281 38.221 38.487 0.025 0.000 0.998 308 N HN 0.369 nan 8.380 nan 0.000 0.424 309 R N 0.539 121.053 120.500 0.023 0.000 2.133 309 R HA -0.122 4.218 4.340 -0.000 0.000 0.247 309 R C 1.389 177.704 176.300 0.025 0.000 1.151 309 R CA 1.525 57.639 56.100 0.023 0.000 0.971 309 R CB -0.701 29.617 30.300 0.030 0.000 0.866 309 R HN 0.220 nan 8.270 nan 0.000 0.447 310 V N 0.803 120.750 119.914 0.055 0.000 2.300 310 V HA -0.056 4.064 4.120 -0.000 0.000 0.241 310 V C 2.659 178.700 176.094 -0.089 0.000 1.034 310 V CA 1.501 63.821 62.300 0.033 0.000 1.021 310 V CB -0.960 30.955 31.823 0.153 0.000 0.662 310 V HN 0.475 nan 8.190 nan 0.000 0.458 311 A N 0.172 122.894 122.820 -0.163 0.000 1.927 311 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 311 A C 2.461 179.942 177.584 -0.173 0.000 1.185 311 A CA 2.652 54.500 52.037 -0.314 0.000 0.639 311 A CB -0.902 17.936 19.000 -0.270 0.000 0.820 311 A HN 0.519 nan 8.150 nan 0.000 0.451 312 S N -0.624 115.025 115.700 -0.085 0.000 2.351 312 S HA -0.213 4.257 4.470 -0.000 0.000 0.220 312 S C 1.987 176.546 174.600 -0.068 0.000 1.035 312 S CA 1.689 59.855 58.200 -0.057 0.000 1.031 312 S CB -0.408 62.776 63.200 -0.027 0.000 0.928 312 S HN 0.718 nan 8.310 nan 0.000 0.433 313 E N 1.094 121.257 120.200 -0.062 0.000 2.130 313 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 313 E C 1.919 178.467 176.600 -0.088 0.000 0.998 313 E CA 1.185 57.549 56.400 -0.060 0.000 0.806 313 E CB -0.342 29.331 29.700 -0.044 0.000 0.738 313 E HN 0.371 nan 8.360 nan 0.000 0.459 314 M N -0.754 118.773 119.600 -0.122 0.000 2.175 314 M HA -0.033 4.447 4.480 -0.000 0.000 0.264 314 M C 1.859 178.070 176.300 -0.150 0.000 1.063 314 M CA 1.137 56.346 55.300 -0.152 0.000 1.119 314 M CB -0.193 32.290 32.600 -0.194 0.000 1.377 314 M HN 0.078 nan 8.290 nan 0.000 0.415 315 V N -0.337 119.498 119.914 -0.132 0.000 2.548 315 V HA -0.186 3.934 4.120 -0.000 0.000 0.249 315 V C 2.476 178.521 176.094 -0.082 0.000 1.055 315 V CA 1.453 63.689 62.300 -0.108 0.000 1.065 315 V CB -0.678 31.093 31.823 -0.087 0.000 0.681 315 V HN 0.379 nan 8.190 nan 0.000 0.462 316 R N 0.688 121.145 120.500 -0.072 0.000 2.081 316 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 316 R C 2.228 178.494 176.300 -0.057 0.000 1.131 316 R CA 1.523 57.591 56.100 -0.053 0.000 0.960 316 R CB -0.387 29.886 30.300 -0.044 0.000 0.856 316 R HN 0.472 nan 8.270 nan 0.000 0.436 317 K N -0.680 119.673 120.400 -0.079 0.000 2.148 317 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 317 K C 2.086 178.642 176.600 -0.074 0.000 1.050 317 K CA 1.364 57.603 56.287 -0.080 0.000 0.942 317 K CB -0.076 32.358 32.500 -0.109 0.000 0.724 317 K HN 0.173 nan 8.250 nan 0.000 0.446 318 M N 0.723 120.259 119.600 -0.106 0.000 2.067 318 M HA -0.188 4.292 4.480 -0.000 0.000 0.260 318 M C 1.929 178.215 176.300 -0.023 0.000 1.069 318 M CA 1.710 56.967 55.300 -0.072 0.000 1.117 318 M CB -0.231 32.275 32.600 -0.157 0.000 1.334 318 M HN 0.131 nan 8.290 nan 0.000 0.407 319 E N -0.176 120.001 120.200 -0.039 0.000 2.118 319 E HA -0.278 4.072 4.350 -0.000 0.000 0.195 319 E C 1.997 178.581 176.600 -0.026 0.000 0.992 319 E CA 1.308 57.692 56.400 -0.026 0.000 0.804 319 E CB -0.101 29.589 29.700 -0.017 0.000 0.741 319 E HN 0.377 nan 8.360 nan 0.000 0.458 320 Q N 0.486 120.271 119.800 -0.025 0.000 2.014 320 Q HA -0.214 4.126 4.340 -0.000 0.000 0.207 320 Q C 2.014 178.008 176.000 -0.011 0.000 0.993 320 Q CA 2.165 57.959 55.803 -0.016 0.000 0.850 320 Q CB -0.380 28.347 28.738 -0.018 0.000 0.916 320 Q HN 0.297 nan 8.270 nan 0.000 0.417 321 A N -0.068 122.739 122.820 -0.020 0.000 1.858 321 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 321 A C 2.041 179.586 177.584 -0.065 0.000 1.190 321 A CA 1.981 54.009 52.037 -0.015 0.000 0.617 321 A CB -0.664 18.297 19.000 -0.066 0.000 0.827 321 A HN 0.448 nan 8.150 nan 0.000 0.443 322 M N -1.714 117.712 119.600 -0.290 0.000 2.144 322 M HA -0.084 4.396 4.480 -0.000 0.000 0.260 322 M C 1.676 177.969 176.300 -0.013 0.000 1.067 322 M CA 1.748 56.881 55.300 -0.277 0.000 1.095 322 M CB -1.427 31.056 32.600 -0.196 0.000 1.365 322 M HN 1.004 nan 8.290 nan 0.000 0.406 323 G N 0.766 109.563 108.800 -0.005 0.000 2.135 323 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.183 323 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.183 323 G C -0.047 174.864 174.900 0.018 0.000 1.004 323 G CA -0.259 44.854 45.100 0.022 0.000 0.677 323 G HN 0.375 nan 8.290 nan 0.000 0.512 324 L N 0.059 121.289 121.223 0.012 0.000 2.456 324 L HA 0.634 4.974 4.340 -0.000 0.000 0.257 324 L C 1.846 178.723 176.870 0.012 0.000 1.162 324 L CA 0.302 55.154 54.840 0.020 0.000 0.808 324 L CB 0.451 42.527 42.059 0.029 0.000 1.136 324 L HN 0.970 nan 8.230 nan 0.000 0.466 325 G N 1.372 110.179 108.800 0.012 0.000 2.594 325 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.297 325 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.297 325 G C -0.086 174.816 174.900 0.003 0.000 1.273 325 G CA 0.124 45.227 45.100 0.005 0.000 0.974 325 G HN 0.671 nan 8.290 nan 0.000 0.552 326 R N 0.000 120.500 120.500 0.000 0.000 2.786 326 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 326 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 326 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535