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 1s7x_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYFET AVSRPGLEEP RYISVGYVDN KEFVRFDSDA ENPRYEPRAP DATA SEQUENCE WMEQEGPEYW ERETQKAKGQ EQWFRVSLRN LLGYYNQSAG GSHTLQQMSG DATA SEQUENCE cDLGSDWRLL RGYLQFAYEG RDYIALNEDL KTWTAADMAA QITRRKWEQS DATA SEQUENCE GAAEHYKAYL EGEcVEWLHR YLKNGNATLL RTDSPKAHVT HHPRSKGEVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcR VYHEGLPEPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.769 174.900 -0.218 0.000 0.946 1 G CA 0.000 45.053 45.100 -0.078 0.000 0.502 2 P HA 0.483 nan 4.420 nan 0.000 0.279 2 P C -1.167 175.792 177.300 -0.568 0.000 1.252 2 P CA -0.078 62.865 63.100 -0.261 0.000 0.811 2 P CB 1.416 33.045 31.700 -0.117 0.000 1.035 3 H N -1.058 117.976 119.070 -0.059 0.000 2.949 3 H HA 0.597 5.149 4.556 -0.006 0.000 0.356 3 H C -0.296 174.988 175.328 -0.075 0.000 1.212 3 H CA -0.497 55.489 56.048 -0.104 0.000 1.136 3 H CB 2.199 31.819 29.762 -0.236 0.000 1.869 3 H HN 0.593 nan 8.280 nan 0.000 0.556 4 S N 0.690 116.432 115.700 0.070 0.000 2.565 4 S HA 0.596 5.063 4.470 -0.005 0.000 0.269 4 S C -1.061 173.568 174.600 0.047 0.000 1.153 4 S CA -0.949 57.280 58.200 0.048 0.000 0.835 4 S CB 2.702 65.917 63.200 0.025 0.000 1.122 4 S HN 0.621 nan 8.310 nan 0.000 0.462 5 M N 1.801 121.454 119.600 0.089 0.000 2.457 5 M HA 0.685 5.162 4.480 -0.005 0.000 0.300 5 M C -1.757 174.666 176.300 0.205 0.000 1.141 5 M CA -0.376 55.004 55.300 0.133 0.000 0.901 5 M CB 1.764 34.478 32.600 0.191 0.000 1.687 5 M HN 0.792 nan 8.290 nan 0.000 0.449 6 R N 3.241 123.868 120.500 0.212 0.000 2.621 6 R HA 0.413 4.749 4.340 -0.005 0.000 0.284 6 R C -2.150 174.338 176.300 0.314 0.000 0.998 6 R CA -0.553 55.728 56.100 0.301 0.000 0.895 6 R CB 1.817 32.226 30.300 0.182 0.000 1.195 6 R HN 0.713 nan 8.270 nan 0.000 0.450 7 Y N 2.063 122.629 120.300 0.444 0.000 2.331 7 Y HA 0.423 4.970 4.550 -0.005 0.000 0.338 7 Y C -0.128 176.124 175.900 0.587 0.000 0.992 7 Y CA -0.475 57.888 58.100 0.438 0.000 1.121 7 Y CB 1.109 39.753 38.460 0.307 0.000 1.184 7 Y HN 0.313 nan 8.280 nan 0.000 0.469 8 F N 2.833 122.978 119.950 0.324 0.000 2.375 8 F HA 0.405 4.929 4.527 -0.005 0.000 0.361 8 F C 0.057 175.943 175.800 0.143 0.000 1.117 8 F CA -1.575 56.558 58.000 0.223 0.000 1.037 8 F CB 0.951 40.101 39.000 0.249 0.000 1.192 8 F HN 0.450 nan 8.300 nan 0.000 0.452 9 E N 1.500 121.828 120.200 0.215 0.000 2.207 9 E HA 0.715 5.062 4.350 -0.005 0.000 0.270 9 E C -0.823 175.744 176.600 -0.055 0.000 0.927 9 E CA -0.867 55.521 56.400 -0.019 0.000 0.799 9 E CB 2.403 32.112 29.700 0.015 0.000 1.172 9 E HN 0.351 nan 8.360 nan 0.000 0.404 10 T N 0.798 115.175 114.554 -0.295 0.000 2.952 10 T HA 0.621 4.967 4.350 -0.005 0.000 0.305 10 T C -1.385 173.234 174.700 -0.135 0.000 1.064 10 T CA -0.729 61.321 62.100 -0.083 0.000 1.008 10 T CB 1.608 70.459 68.868 -0.029 0.000 1.078 10 T HN 0.521 nan 8.240 nan 0.000 0.459 11 A N 2.215 125.133 122.820 0.164 0.000 2.374 11 A HA 0.816 5.133 4.320 -0.005 0.000 0.305 11 A C -1.098 176.626 177.584 0.232 0.000 1.053 11 A CA -0.643 51.543 52.037 0.249 0.000 0.726 11 A CB 1.290 20.585 19.000 0.491 0.000 1.229 11 A HN 0.665 nan 8.150 nan 0.000 0.431 12 V N 2.653 122.663 119.914 0.161 0.000 2.444 12 V HA 0.561 4.678 4.120 -0.005 0.000 0.294 12 V C 0.367 176.532 176.094 0.118 0.000 1.022 12 V CA -0.379 61.995 62.300 0.123 0.000 0.850 12 V CB 1.673 33.537 31.823 0.068 0.000 0.992 12 V HN 1.081 nan 8.190 nan 0.000 0.426 13 S N 5.556 121.335 115.700 0.133 0.000 2.585 13 S HA 0.843 5.309 4.470 -0.005 0.000 0.277 13 S C -0.437 174.205 174.600 0.070 0.000 1.241 13 S CA -0.836 57.436 58.200 0.121 0.000 1.041 13 S CB 1.717 65.023 63.200 0.178 0.000 0.987 13 S HN 0.688 nan 8.310 nan 0.000 0.512 14 R N 1.287 121.818 120.500 0.053 0.000 2.795 14 R HA 0.473 4.810 4.340 -0.005 0.000 0.275 14 R C -2.054 174.263 176.300 0.028 0.000 0.981 14 R CA -2.079 54.033 56.100 0.020 0.000 0.917 14 R CB 1.270 31.576 30.300 0.010 0.000 1.202 14 R HN 0.374 nan 8.270 nan 0.000 0.469 15 P HA -0.232 nan 4.420 nan 0.000 0.217 15 P C 0.700 178.013 177.300 0.022 0.000 1.158 15 P CA 1.659 64.772 63.100 0.021 0.000 0.887 15 P CB 0.247 31.950 31.700 0.006 0.000 0.792 16 G N -0.634 108.175 108.800 0.015 0.000 2.558 16 G HA2 0.077 4.033 3.960 -0.005 0.000 0.218 16 G HA3 0.077 4.033 3.960 -0.005 0.000 0.218 16 G C 0.229 175.139 174.900 0.016 0.000 1.567 16 G CA -0.343 44.765 45.100 0.013 0.000 0.950 16 G HN 0.118 nan 8.290 nan 0.000 0.517 17 L N 1.366 122.598 121.223 0.015 0.000 2.640 17 L HA -0.070 4.266 4.340 -0.005 0.000 0.300 17 L C 1.555 178.439 176.870 0.023 0.000 1.259 17 L CA 0.392 55.242 54.840 0.017 0.000 0.879 17 L CB 0.528 42.596 42.059 0.016 0.000 1.125 17 L HN 0.517 nan 8.230 nan 0.000 0.507 18 E N 2.658 122.871 120.200 0.021 0.000 2.512 18 E HA -0.039 4.307 4.350 -0.005 0.000 0.195 18 E C -0.207 176.410 176.600 0.028 0.000 1.083 18 E CA 0.228 56.641 56.400 0.021 0.000 0.873 18 E CB 0.360 30.069 29.700 0.015 0.000 0.897 18 E HN 0.620 nan 8.360 nan 0.000 0.514 19 E N -0.161 120.061 120.200 0.037 0.000 2.381 19 E HA 0.301 4.648 4.350 -0.005 0.000 0.286 19 E C -2.968 173.672 176.600 0.068 0.000 0.960 19 E CA -1.974 54.456 56.400 0.049 0.000 0.793 19 E CB 0.755 30.482 29.700 0.046 0.000 1.225 19 E HN -0.181 nan 8.360 nan 0.000 0.420 20 P HA 0.121 nan 4.420 nan 0.000 0.269 20 P C -0.552 176.824 177.300 0.127 0.000 1.209 20 P CA -0.295 62.875 63.100 0.117 0.000 0.776 20 P CB 0.499 32.294 31.700 0.159 0.000 0.876 21 R N 2.278 122.845 120.500 0.111 0.000 2.389 21 R HA 0.248 4.585 4.340 -0.005 0.000 0.295 21 R C -1.162 175.230 176.300 0.153 0.000 1.075 21 R CA -0.335 55.829 56.100 0.107 0.000 1.005 21 R CB 0.041 30.372 30.300 0.052 0.000 0.987 21 R HN 0.525 nan 8.270 nan 0.000 0.452 22 Y N 5.434 125.761 120.300 0.044 0.000 2.376 22 Y HA 0.532 5.079 4.550 -0.005 0.000 0.340 22 Y C -1.298 174.630 175.900 0.046 0.000 0.965 22 Y CA -0.847 57.264 58.100 0.018 0.000 1.078 22 Y CB 1.059 39.537 38.460 0.030 0.000 1.193 22 Y HN 0.501 nan 8.280 nan 0.000 0.452 23 I N 4.801 124.901 120.570 -0.783 0.000 2.619 23 I HA 0.422 4.589 4.170 -0.005 0.000 0.292 23 I C -0.948 174.780 176.117 -0.648 0.000 1.100 23 I CA -0.716 60.272 61.300 -0.521 0.000 1.043 23 I CB 2.320 40.184 38.000 -0.227 0.000 1.239 23 I HN 0.580 nan 8.210 nan 0.000 0.420 24 S N 4.959 120.457 115.700 -0.337 0.000 2.557 24 S HA 0.796 5.263 4.470 -0.005 0.000 0.291 24 S C -1.239 173.406 174.600 0.076 0.000 1.116 24 S CA -0.456 57.696 58.200 -0.081 0.000 0.992 24 S CB 1.461 64.714 63.200 0.087 0.000 1.028 24 S HN 0.310 nan 8.310 nan 0.000 0.484 25 V N 3.742 123.727 119.914 0.119 0.000 2.487 25 V HA 0.762 4.878 4.120 -0.005 0.000 0.298 25 V C 0.780 176.760 176.094 -0.191 0.000 1.028 25 V CA -0.573 61.681 62.300 -0.077 0.000 0.860 25 V CB 1.585 33.326 31.823 -0.137 0.000 0.991 25 V HN 0.977 nan 8.190 nan 0.000 0.427 26 G N 2.861 111.353 108.800 -0.513 0.000 2.371 26 G HA2 0.669 4.626 3.960 -0.005 0.000 0.326 26 G HA3 0.669 4.626 3.960 -0.005 0.000 0.326 26 G C -1.664 172.985 174.900 -0.419 0.000 1.127 26 G CA -0.302 44.347 45.100 -0.752 0.000 0.885 26 G HN 0.491 nan 8.290 nan 0.000 0.477 27 Y N 0.197 120.533 120.300 0.060 0.000 2.442 27 Y HA 0.515 5.061 4.550 -0.006 0.000 0.344 27 Y C -0.136 175.774 175.900 0.017 0.000 0.976 27 Y CA -0.950 57.227 58.100 0.129 0.000 1.040 27 Y CB 2.690 41.083 38.460 -0.112 0.000 1.228 27 Y HN 0.351 nan 8.280 nan 0.000 0.451 28 V N 2.887 122.833 119.914 0.053 0.000 2.448 28 V HA 0.263 4.379 4.120 -0.005 0.000 0.295 28 V C -0.801 175.324 176.094 0.052 0.000 1.025 28 V CA -1.148 61.093 62.300 -0.099 0.000 0.859 28 V CB 1.415 33.025 31.823 -0.355 0.000 0.988 28 V HN 0.884 nan 8.190 nan 0.000 0.431 29 D N 3.999 124.431 120.400 0.053 0.000 2.697 29 D HA -0.228 4.408 4.640 -0.005 0.000 0.235 29 D C 0.689 177.058 176.300 0.114 0.000 1.167 29 D CA 1.273 55.322 54.000 0.081 0.000 0.656 29 D CB -1.175 39.697 40.800 0.119 0.000 1.025 29 D HN 0.976 nan 8.370 nan 0.000 0.419 30 N N -1.566 117.182 118.700 0.080 0.000 2.708 30 N HA -0.286 4.451 4.740 -0.005 0.000 0.251 30 N C -0.066 175.598 175.510 0.257 0.000 1.123 30 N CA 1.544 54.628 53.050 0.056 0.000 0.739 30 N CB -0.382 38.092 38.487 -0.022 0.000 1.113 30 N HN 0.552 nan 8.380 nan 0.000 0.561 31 K N 0.873 121.482 120.400 0.348 0.000 2.397 31 K HA 0.286 4.603 4.320 -0.005 0.000 0.253 31 K C -0.832 175.965 176.600 0.328 0.000 0.932 31 K CA -0.606 55.898 56.287 0.362 0.000 0.795 31 K CB 1.252 33.933 32.500 0.301 0.000 1.159 31 K HN 0.088 nan 8.250 nan 0.000 0.424 32 E N 3.066 123.374 120.200 0.179 0.000 2.415 32 E HA -0.012 4.335 4.350 -0.005 0.000 0.263 32 E C -0.127 176.510 176.600 0.063 0.000 0.995 32 E CA 0.281 56.600 56.400 -0.135 0.000 0.915 32 E CB 0.361 29.925 29.700 -0.227 0.000 0.951 32 E HN 0.539 nan 8.360 nan 0.000 0.449 33 F N 3.083 122.881 119.950 -0.253 0.000 2.912 33 F HA 0.216 4.739 4.527 -0.006 0.000 0.357 33 F C -0.499 175.147 175.800 -0.257 0.000 1.003 33 F CA -0.330 57.508 58.000 -0.270 0.000 1.132 33 F CB 0.192 39.042 39.000 -0.249 0.000 1.055 33 F HN 0.142 nan 8.300 nan 0.000 0.572 34 V N -0.227 119.114 119.914 -0.956 0.000 3.182 34 V HA 0.812 4.928 4.120 -0.005 0.000 0.308 34 V C -1.072 174.904 176.094 -0.197 0.000 1.240 34 V CA -1.262 60.735 62.300 -0.505 0.000 1.063 34 V CB 1.890 33.377 31.823 -0.559 0.000 1.076 34 V HN 0.450 nan 8.190 nan 0.000 0.446 35 R N 0.790 121.357 120.500 0.112 0.000 2.633 35 R HA 0.591 4.927 4.340 -0.005 0.000 0.256 35 R C -2.604 173.690 176.300 -0.009 0.000 1.131 35 R CA -0.408 55.714 56.100 0.037 0.000 0.994 35 R CB 1.849 32.094 30.300 -0.091 0.000 1.261 35 R HN 0.949 nan 8.270 nan 0.000 0.446 36 F N 3.364 123.079 119.950 -0.391 0.000 2.551 36 F HA 0.615 5.138 4.527 -0.005 0.000 0.316 36 F C -1.375 174.256 175.800 -0.282 0.000 1.089 36 F CA -0.514 57.193 58.000 -0.489 0.000 0.915 36 F CB 2.005 40.425 39.000 -0.967 0.000 1.186 36 F HN 0.491 nan 8.300 nan 0.000 0.456 37 D N 2.334 122.272 120.400 -0.770 0.000 2.890 37 D HA 0.152 4.788 4.640 -0.005 0.000 0.233 37 D C 0.154 176.115 176.300 -0.565 0.000 1.306 37 D CA 0.016 53.748 54.000 -0.447 0.000 0.929 37 D CB 2.187 42.817 40.800 -0.283 0.000 1.512 37 D HN 0.544 nan 8.370 nan 0.000 0.568 38 S N 2.289 117.853 115.700 -0.226 0.000 2.481 38 S HA -0.095 4.371 4.470 -0.005 0.000 0.231 38 S C 1.048 175.587 174.600 -0.100 0.000 0.996 38 S CA 0.701 58.841 58.200 -0.100 0.000 0.942 38 S CB 0.173 63.474 63.200 0.170 0.000 0.768 38 S HN 0.337 nan 8.310 nan 0.000 0.520 39 D N 2.375 122.713 120.400 -0.103 0.000 2.277 39 D HA 0.322 4.958 4.640 -0.005 0.000 0.208 39 D C 1.018 177.254 176.300 -0.107 0.000 0.962 39 D CA 0.758 54.711 54.000 -0.080 0.000 0.865 39 D CB -0.384 40.378 40.800 -0.063 0.000 0.939 39 D HN 0.621 nan 8.370 nan 0.000 0.510 40 A N 0.768 123.489 122.820 -0.165 0.000 2.520 40 A HA -0.035 4.282 4.320 -0.005 0.000 0.235 40 A C 1.518 179.022 177.584 -0.133 0.000 1.065 40 A CA 0.073 52.011 52.037 -0.165 0.000 0.764 40 A CB 0.213 19.073 19.000 -0.234 0.000 1.002 40 A HN 0.185 nan 8.150 nan 0.000 0.502 41 E N 1.206 121.344 120.200 -0.104 0.000 2.038 41 E HA -0.211 4.136 4.350 -0.005 0.000 0.195 41 E C 0.190 176.741 176.600 -0.082 0.000 1.000 41 E CA 1.396 57.750 56.400 -0.078 0.000 0.803 41 E CB -0.029 29.632 29.700 -0.064 0.000 0.750 41 E HN 0.656 nan 8.360 nan 0.000 0.448 42 N N 1.227 119.865 118.700 -0.102 0.000 2.678 42 N HA 0.207 4.944 4.740 -0.005 0.000 0.231 42 N C -2.709 172.705 175.510 -0.159 0.000 1.038 42 N CA -2.010 50.982 53.050 -0.097 0.000 0.932 42 N CB 1.393 39.833 38.487 -0.079 0.000 1.176 42 N HN -0.004 nan 8.380 nan 0.000 0.511 43 P HA 0.201 nan 4.420 nan 0.000 0.275 43 P C -0.631 176.558 177.300 -0.185 0.000 1.276 43 P CA 0.088 62.960 63.100 -0.380 0.000 0.782 43 P CB 0.337 31.905 31.700 -0.221 0.000 0.851 44 R N 2.808 123.129 120.500 -0.298 0.000 2.664 44 R HA 0.258 4.595 4.340 -0.005 0.000 0.260 44 R C -1.411 174.998 176.300 0.181 0.000 1.062 44 R CA -0.729 55.464 56.100 0.156 0.000 0.902 44 R CB 0.565 30.910 30.300 0.075 0.000 1.258 44 R HN 0.089 nan 8.270 nan 0.000 0.465 45 Y N 3.017 123.570 120.300 0.423 0.000 2.754 45 Y HA 0.048 4.595 4.550 -0.006 0.000 0.349 45 Y C 0.300 176.247 175.900 0.078 0.000 1.179 45 Y CA 0.780 59.077 58.100 0.328 0.000 1.538 45 Y CB 0.471 39.184 38.460 0.422 0.000 1.200 45 Y HN 0.287 nan 8.280 nan 0.000 0.522 46 E N 6.472 126.694 120.200 0.036 0.000 2.277 46 E HA 0.271 4.617 4.350 -0.005 0.000 0.274 46 E C -2.388 174.072 176.600 -0.233 0.000 1.022 46 E CA -1.977 54.269 56.400 -0.256 0.000 0.853 46 E CB 0.799 30.373 29.700 -0.210 0.000 1.086 46 E HN 0.315 nan 8.360 nan 0.000 0.397 47 P HA 0.189 nan 4.420 nan 0.000 0.274 47 P C 0.151 177.346 177.300 -0.175 0.000 1.246 47 P CA -0.298 62.691 63.100 -0.185 0.000 0.795 47 P CB 1.204 32.790 31.700 -0.191 0.000 1.006 48 R N -0.703 119.690 120.500 -0.178 0.000 2.556 48 R HA 0.442 4.779 4.340 -0.005 0.000 0.276 48 R C 0.029 176.252 176.300 -0.129 0.000 0.931 48 R CA 0.011 56.018 56.100 -0.154 0.000 1.061 48 R CB 0.915 31.114 30.300 -0.167 0.000 1.432 48 R HN 0.597 nan 8.270 nan 0.000 0.547 49 A N 0.799 123.501 122.820 -0.198 0.000 2.475 49 A HA 0.599 4.915 4.320 -0.005 0.000 0.301 49 A C -2.195 175.262 177.584 -0.211 0.000 1.059 49 A CA -1.269 50.680 52.037 -0.147 0.000 0.710 49 A CB 1.681 20.662 19.000 -0.031 0.000 1.288 49 A HN -0.203 nan 8.150 nan 0.000 0.408 50 P HA -0.206 nan 4.420 nan 0.000 0.218 50 P C 1.385 178.714 177.300 0.049 0.000 1.154 50 P CA 2.166 65.283 63.100 0.028 0.000 0.872 50 P CB -0.151 31.614 31.700 0.108 0.000 0.790 51 W N -2.430 118.916 121.300 0.076 0.000 2.611 51 W HA 0.036 4.692 4.660 -0.006 0.000 0.251 51 W C 0.889 177.482 176.519 0.123 0.000 1.265 51 W CA 0.511 57.908 57.345 0.087 0.000 1.295 51 W CB -1.450 28.054 29.460 0.073 0.000 1.129 51 W HN -0.045 nan 8.180 nan 0.000 0.630 52 M N 1.446 120.850 119.600 -0.327 0.000 2.556 52 M HA -0.004 4.473 4.480 -0.005 0.000 0.245 52 M C 1.566 177.941 176.300 0.125 0.000 1.128 52 M CA 0.764 55.938 55.300 -0.209 0.000 1.069 52 M CB -0.576 31.803 32.600 -0.368 0.000 1.469 52 M HN 0.062 nan 8.290 nan 0.000 0.494 53 E N 0.208 120.471 120.200 0.106 0.000 2.472 53 E HA -0.150 4.197 4.350 -0.005 0.000 0.200 53 E C 1.415 178.125 176.600 0.183 0.000 1.046 53 E CA 0.532 57.026 56.400 0.158 0.000 0.871 53 E CB -0.181 29.564 29.700 0.074 0.000 0.806 53 E HN 0.637 nan 8.360 nan 0.000 0.533 54 Q N 0.733 120.629 119.800 0.160 0.000 2.291 54 Q HA -0.061 4.275 4.340 -0.005 0.000 0.205 54 Q C 0.298 176.367 176.000 0.116 0.000 0.970 54 Q CA 0.620 56.505 55.803 0.136 0.000 0.876 54 Q CB 0.123 28.945 28.738 0.139 0.000 0.935 54 Q HN 0.222 nan 8.270 nan 0.000 0.455 55 E N 0.937 121.194 120.200 0.095 0.000 2.360 55 E HA 0.192 4.539 4.350 -0.005 0.000 0.269 55 E C 0.173 176.880 176.600 0.178 0.000 1.022 55 E CA 0.055 56.422 56.400 -0.055 0.000 0.887 55 E CB 0.764 30.049 29.700 -0.691 0.000 0.990 55 E HN 0.166 nan 8.360 nan 0.000 0.426 56 G N 2.586 111.470 108.800 0.140 0.000 2.580 56 G HA2 0.211 4.167 3.960 -0.005 0.000 0.278 56 G HA3 0.211 4.167 3.960 -0.005 0.000 0.278 56 G C -1.607 173.484 174.900 0.318 0.000 1.212 56 G CA -1.090 44.140 45.100 0.217 0.000 0.939 56 G HN 0.276 nan 8.290 nan 0.000 0.513 57 P HA -0.084 nan 4.420 nan 0.000 0.218 57 P C 1.404 178.861 177.300 0.262 0.000 1.146 57 P CA 1.135 64.436 63.100 0.335 0.000 0.813 57 P CB 0.312 32.138 31.700 0.210 0.000 0.778 58 E N -1.883 118.428 120.200 0.185 0.000 2.153 58 E HA -0.221 4.126 4.350 -0.005 0.000 0.194 58 E C 1.869 178.528 176.600 0.099 0.000 0.988 58 E CA 0.704 57.183 56.400 0.131 0.000 0.811 58 E CB -0.476 29.293 29.700 0.115 0.000 0.746 58 E HN 0.255 nan 8.360 nan 0.000 0.466 59 Y N -0.932 119.334 120.300 -0.057 0.000 2.163 59 Y HA -0.202 4.345 4.550 -0.005 0.000 0.288 59 Y C 1.414 177.148 175.900 -0.275 0.000 1.136 59 Y CA 1.737 59.695 58.100 -0.237 0.000 1.147 59 Y CB -0.363 37.856 38.460 -0.402 0.000 0.987 59 Y HN 0.097 nan 8.280 nan 0.000 0.509 60 W N 0.811 122.229 121.300 0.197 0.000 2.436 60 W HA -0.045 4.612 4.660 -0.006 0.000 0.284 60 W C 2.261 178.797 176.519 0.028 0.000 1.225 60 W CA 1.224 58.634 57.345 0.108 0.000 1.271 60 W CB -0.228 29.343 29.460 0.185 0.000 1.114 60 W HN 0.065 nan 8.180 nan 0.000 0.559 61 E N 0.134 120.463 120.200 0.216 0.000 2.107 61 E HA -0.172 4.175 4.350 -0.005 0.000 0.191 61 E C 2.213 178.838 176.600 0.042 0.000 0.982 61 E CA 0.843 57.324 56.400 0.135 0.000 0.809 61 E CB -0.194 29.573 29.700 0.113 0.000 0.756 61 E HN 0.179 nan 8.360 nan 0.000 0.459 62 R N 0.941 121.414 120.500 -0.045 0.000 2.057 62 R HA -0.134 4.203 4.340 -0.005 0.000 0.229 62 R C 1.913 178.111 176.300 -0.169 0.000 1.136 62 R CA 1.157 57.187 56.100 -0.116 0.000 0.952 62 R CB 0.068 30.267 30.300 -0.168 0.000 0.848 62 R HN 0.051 nan 8.270 nan 0.000 0.430 63 E N -0.038 119.984 120.200 -0.297 0.000 2.160 63 E HA -0.149 4.198 4.350 -0.005 0.000 0.195 63 E C 1.875 178.522 176.600 0.078 0.000 0.991 63 E CA 1.668 57.892 56.400 -0.294 0.000 0.810 63 E CB -0.256 29.080 29.700 -0.607 0.000 0.742 63 E HN 0.391 nan 8.360 nan 0.000 0.466 64 T N 1.358 116.011 114.554 0.165 0.000 2.812 64 T HA -0.092 4.255 4.350 -0.005 0.000 0.264 64 T C 1.760 176.480 174.700 0.034 0.000 1.042 64 T CA 0.761 62.991 62.100 0.217 0.000 1.140 64 T CB 0.020 69.049 68.868 0.270 0.000 0.870 64 T HN 0.018 nan 8.240 nan 0.000 0.445 65 Q N 1.182 120.988 119.800 0.010 0.000 2.170 65 Q HA 0.017 4.353 4.340 -0.005 0.000 0.203 65 Q C 2.292 178.241 176.000 -0.085 0.000 0.976 65 Q CA 1.196 56.980 55.803 -0.032 0.000 0.858 65 Q CB -0.212 28.512 28.738 -0.023 0.000 0.907 65 Q HN 0.480 nan 8.270 nan 0.000 0.433 66 K N 0.053 120.395 120.400 -0.098 0.000 2.026 66 K HA -0.071 4.245 4.320 -0.005 0.000 0.208 66 K C 2.016 178.513 176.600 -0.172 0.000 1.048 66 K CA 1.184 57.395 56.287 -0.127 0.000 0.929 66 K CB -0.128 32.280 32.500 -0.153 0.000 0.713 66 K HN 0.138 nan 8.250 nan 0.000 0.439 67 A N 1.740 124.426 122.820 -0.224 0.000 1.933 67 A HA -0.199 4.118 4.320 -0.005 0.000 0.218 67 A C 1.947 179.121 177.584 -0.683 0.000 1.175 67 A CA 1.568 53.268 52.037 -0.561 0.000 0.628 67 A CB -0.284 17.951 19.000 -1.275 0.000 0.814 67 A HN 0.219 nan 8.150 nan 0.000 0.444 68 K N -0.839 119.297 120.400 -0.440 0.000 2.057 68 K HA -0.075 4.242 4.320 -0.005 0.000 0.206 68 K C 2.152 178.638 176.600 -0.191 0.000 1.050 68 K CA 0.989 57.127 56.287 -0.248 0.000 0.935 68 K CB -0.433 32.017 32.500 -0.084 0.000 0.715 68 K HN 0.469 nan 8.250 nan 0.000 0.439 69 G N 1.144 109.854 108.800 -0.150 0.000 2.446 69 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.217 69 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.217 69 G C 1.405 176.277 174.900 -0.047 0.000 1.168 69 G CA 0.531 45.586 45.100 -0.075 0.000 0.771 69 G HN 0.184 nan 8.290 nan 0.000 0.551 70 Q N 0.225 119.935 119.800 -0.151 0.000 2.050 70 Q HA -0.117 4.220 4.340 -0.005 0.000 0.202 70 Q C 2.392 178.312 176.000 -0.134 0.000 0.980 70 Q CA 1.608 57.377 55.803 -0.058 0.000 0.840 70 Q CB -0.593 28.058 28.738 -0.145 0.000 0.898 70 Q HN 0.799 nan 8.270 nan 0.000 0.424 71 E N 0.379 120.135 120.200 -0.740 0.000 2.086 71 E HA -0.252 4.095 4.350 -0.005 0.000 0.200 71 E C 1.851 178.428 176.600 -0.037 0.000 1.012 71 E CA 1.398 57.446 56.400 -0.586 0.000 0.812 71 E CB 0.190 29.622 29.700 -0.447 0.000 0.743 71 E HN 0.219 nan 8.360 nan 0.000 0.453 72 Q N -0.599 119.198 119.800 -0.004 0.000 2.172 72 Q HA -0.147 4.190 4.340 -0.005 0.000 0.200 72 Q C 1.695 177.772 176.000 0.127 0.000 0.964 72 Q CA 1.246 57.082 55.803 0.056 0.000 0.855 72 Q CB -0.586 28.167 28.738 0.025 0.000 0.918 72 Q HN 0.529 nan 8.270 nan 0.000 0.444 73 W N 0.431 121.745 121.300 0.023 0.000 2.355 73 W HA -0.198 4.458 4.660 -0.005 0.000 0.309 73 W C 1.575 178.128 176.519 0.056 0.000 1.206 73 W CA 1.232 58.600 57.345 0.039 0.000 1.284 73 W CB -0.308 29.191 29.460 0.065 0.000 1.145 73 W HN 0.035 nan 8.180 nan 0.000 0.502 74 F N 0.412 120.590 119.950 0.380 0.000 2.234 74 F HA -0.106 4.418 4.527 -0.005 0.000 0.299 74 F C 2.699 178.529 175.800 0.049 0.000 1.087 74 F CA 2.021 60.197 58.000 0.294 0.000 1.340 74 F CB -0.923 38.327 39.000 0.417 0.000 1.031 74 F HN -0.144 nan 8.300 nan 0.000 0.500 75 R N 0.143 120.753 120.500 0.185 0.000 2.066 75 R HA -0.112 4.225 4.340 -0.005 0.000 0.232 75 R C 2.083 178.343 176.300 -0.066 0.000 1.131 75 R CA 1.597 57.738 56.100 0.069 0.000 0.955 75 R CB -0.557 29.778 30.300 0.058 0.000 0.851 75 R HN 0.166 nan 8.270 nan 0.000 0.432 76 V N 0.491 120.314 119.914 -0.150 0.000 2.453 76 V HA -0.166 3.951 4.120 -0.005 0.000 0.247 76 V C 2.257 178.130 176.094 -0.368 0.000 1.048 76 V CA 1.889 64.045 62.300 -0.240 0.000 1.049 76 V CB -0.091 31.580 31.823 -0.254 0.000 0.672 76 V HN 0.366 nan 8.190 nan 0.000 0.457 77 S N 0.006 115.397 115.700 -0.516 0.000 2.368 77 S HA -0.136 4.331 4.470 -0.005 0.000 0.225 77 S C 1.897 176.198 174.600 -0.500 0.000 1.030 77 S CA 1.136 58.948 58.200 -0.646 0.000 0.999 77 S CB -0.333 62.288 63.200 -0.964 0.000 0.844 77 S HN 0.315 nan 8.310 nan 0.000 0.459 78 L N 1.942 122.980 121.223 -0.309 0.000 2.012 78 L HA -0.028 4.308 4.340 -0.005 0.000 0.210 78 L C 2.466 179.172 176.870 -0.273 0.000 1.073 78 L CA 1.633 56.349 54.840 -0.207 0.000 0.748 78 L CB -0.960 41.093 42.059 -0.010 0.000 0.891 78 L HN 0.227 nan 8.230 nan 0.000 0.431 79 R N -0.533 119.817 120.500 -0.249 0.000 2.083 79 R HA -0.169 4.168 4.340 -0.005 0.000 0.237 79 R C 1.980 178.058 176.300 -0.371 0.000 1.137 79 R CA 1.580 57.531 56.100 -0.249 0.000 0.951 79 R CB -0.162 30.020 30.300 -0.196 0.000 0.851 79 R HN 0.459 nan 8.270 nan 0.000 0.434 80 N N 0.744 119.142 118.700 -0.504 0.000 2.120 80 N HA -0.137 4.599 4.740 -0.005 0.000 0.188 80 N C 1.890 176.686 175.510 -1.189 0.000 1.024 80 N CA 0.975 53.552 53.050 -0.789 0.000 0.852 80 N CB -0.288 37.718 38.487 -0.802 0.000 1.003 80 N HN 0.212 nan 8.380 nan 0.000 0.424 81 L N 0.035 120.703 121.223 -0.925 0.000 2.141 81 L HA -0.107 4.229 4.340 -0.005 0.000 0.209 81 L C 2.103 178.754 176.870 -0.365 0.000 1.094 81 L CA 0.403 54.793 54.840 -0.750 0.000 0.763 81 L CB -0.290 41.136 42.059 -1.056 0.000 0.908 81 L HN 0.104 nan 8.230 nan 0.000 0.437 82 L N -0.033 120.979 121.223 -0.351 0.000 2.012 82 L HA -0.129 4.208 4.340 -0.005 0.000 0.210 82 L C 2.415 179.218 176.870 -0.112 0.000 1.073 82 L CA 2.147 56.863 54.840 -0.205 0.000 0.748 82 L CB -1.095 40.822 42.059 -0.238 0.000 0.891 82 L HN 0.184 nan 8.230 nan 0.000 0.431 83 G N -2.025 106.660 108.800 -0.191 0.000 2.402 83 G HA2 -0.288 3.668 3.960 -0.005 0.000 0.216 83 G HA3 -0.288 3.668 3.960 -0.005 0.000 0.216 83 G C 1.358 176.269 174.900 0.017 0.000 1.162 83 G CA 0.715 45.755 45.100 -0.101 0.000 0.777 83 G HN 0.364 nan 8.290 nan 0.000 0.539 84 Y N -0.300 119.931 120.300 -0.116 0.000 2.256 84 Y HA -0.039 4.508 4.550 -0.006 0.000 0.288 84 Y C 1.914 177.675 175.900 -0.231 0.000 1.155 84 Y CA 0.042 58.024 58.100 -0.198 0.000 1.203 84 Y CB -0.769 37.524 38.460 -0.278 0.000 0.980 84 Y HN 0.326 nan 8.280 nan 0.000 0.530 85 Y N -0.235 120.125 120.300 0.101 0.000 2.524 85 Y HA 0.146 4.692 4.550 -0.005 0.000 0.266 85 Y C 0.930 176.866 175.900 0.058 0.000 1.180 85 Y CA -0.403 57.754 58.100 0.096 0.000 1.244 85 Y CB -0.326 38.223 38.460 0.148 0.000 1.125 85 Y HN 0.070 nan 8.280 nan 0.000 0.524 86 N N 1.645 120.425 118.700 0.132 0.000 2.716 86 N HA -0.260 4.477 4.740 -0.005 0.000 0.250 86 N C -0.910 174.653 175.510 0.088 0.000 1.033 86 N CA 0.580 53.677 53.050 0.079 0.000 0.727 86 N CB -0.899 37.624 38.487 0.060 0.000 0.950 86 N HN 0.486 nan 8.380 nan 0.000 0.541 87 Q N 0.245 120.098 119.800 0.088 0.000 2.267 87 Q HA 0.427 4.764 4.340 -0.005 0.000 0.255 87 Q C 0.101 176.122 176.000 0.035 0.000 0.923 87 Q CA -0.392 55.455 55.803 0.073 0.000 0.925 87 Q CB 1.141 29.907 28.738 0.047 0.000 1.195 87 Q HN 0.323 nan 8.270 nan 0.000 0.417 88 S N 0.747 116.480 115.700 0.055 0.000 2.671 88 S HA 0.575 5.041 4.470 -0.005 0.000 0.272 88 S C -0.108 174.526 174.600 0.057 0.000 1.174 88 S CA -0.808 57.416 58.200 0.040 0.000 1.004 88 S CB 0.855 64.078 63.200 0.038 0.000 1.077 88 S HN 0.746 nan 8.310 nan 0.000 0.553 89 A N -0.430 122.416 122.820 0.044 0.000 2.313 89 A HA 0.584 4.900 4.320 -0.005 0.000 0.261 89 A C 1.165 178.790 177.584 0.068 0.000 1.090 89 A CA 0.137 52.208 52.037 0.056 0.000 0.807 89 A CB -0.839 18.180 19.000 0.031 0.000 1.055 89 A HN 1.833 nan 8.150 nan 0.000 0.492 90 G N -0.930 107.913 108.800 0.071 0.000 2.131 90 G HA2 0.289 4.246 3.960 -0.005 0.000 0.201 90 G HA3 0.289 4.246 3.960 -0.005 0.000 0.201 90 G C 0.490 175.413 174.900 0.038 0.000 1.000 90 G CA 0.294 45.422 45.100 0.047 0.000 0.680 90 G HN 2.009 nan 8.290 nan 0.000 0.514 91 G N -1.100 107.739 108.800 0.065 0.000 2.798 91 G HA2 0.772 4.729 3.960 -0.005 0.000 0.286 91 G HA3 0.772 4.729 3.960 -0.005 0.000 0.286 91 G C -0.556 174.213 174.900 -0.218 0.000 1.389 91 G CA 0.227 45.292 45.100 -0.059 0.000 0.894 91 G HN 0.850 nan 8.290 nan 0.000 0.488 92 S N -0.092 115.328 115.700 -0.466 0.000 2.501 92 S HA 0.719 5.186 4.470 -0.005 0.000 0.301 92 S C -0.995 173.095 174.600 -0.849 0.000 1.096 92 S CA -0.651 57.287 58.200 -0.437 0.000 1.063 92 S CB 1.095 64.165 63.200 -0.217 0.000 1.042 92 S HN 0.547 nan 8.310 nan 0.000 0.494 93 H N 0.543 119.600 119.070 -0.022 0.000 2.895 93 H HA 0.526 5.079 4.556 -0.005 0.000 0.373 93 H C -0.950 174.377 175.328 -0.002 0.000 1.174 93 H CA -0.592 55.422 56.048 -0.057 0.000 1.144 93 H CB 1.986 31.778 29.762 0.051 0.000 1.793 93 H HN 0.461 nan 8.280 nan 0.000 0.551 94 T N 2.558 117.140 114.554 0.045 0.000 2.881 94 T HA 0.329 4.676 4.350 -0.005 0.000 0.290 94 T C -0.773 174.075 174.700 0.246 0.000 1.000 94 T CA -0.625 61.541 62.100 0.111 0.000 0.978 94 T CB 1.552 70.433 68.868 0.023 0.000 0.997 94 T HN 0.197 nan 8.240 nan 0.000 0.443 95 L N 3.575 125.016 121.223 0.364 0.000 2.349 95 L HA 0.598 4.935 4.340 -0.005 0.000 0.278 95 L C -0.780 176.421 176.870 0.551 0.000 0.996 95 L CA -0.158 54.963 54.840 0.468 0.000 0.825 95 L CB 1.635 43.972 42.059 0.462 0.000 1.243 95 L HN 0.658 nan 8.230 nan 0.000 0.412 96 Q N 3.154 123.238 119.800 0.475 0.000 2.433 96 Q HA 0.664 5.001 4.340 -0.005 0.000 0.279 96 Q C -1.547 174.700 176.000 0.411 0.000 1.105 96 Q CA -0.742 55.303 55.803 0.402 0.000 0.815 96 Q CB 2.847 31.696 28.738 0.186 0.000 1.403 96 Q HN 0.639 nan 8.270 nan 0.000 0.435 97 Q N 1.521 121.479 119.800 0.264 0.000 2.309 97 Q HA 0.535 4.872 4.340 -0.005 0.000 0.273 97 Q C -1.855 174.085 176.000 -0.100 0.000 1.040 97 Q CA -0.381 55.421 55.803 -0.002 0.000 0.834 97 Q CB 1.909 30.719 28.738 0.120 0.000 1.345 97 Q HN 0.636 nan 8.270 nan 0.000 0.414 98 M N 2.346 121.814 119.600 -0.220 0.000 2.393 98 M HA 0.551 5.028 4.480 -0.005 0.000 0.316 98 M C -0.972 175.321 176.300 -0.011 0.000 1.087 98 M CA -0.669 54.538 55.300 -0.156 0.000 0.937 98 M CB 2.323 34.705 32.600 -0.362 0.000 1.668 98 M HN 0.768 nan 8.290 nan 0.000 0.438 99 S N 1.188 116.998 115.700 0.184 0.000 2.579 99 S HA 1.044 5.511 4.470 -0.005 0.000 0.272 99 S C -0.546 174.292 174.600 0.397 0.000 1.141 99 S CA -0.285 58.063 58.200 0.247 0.000 0.843 99 S CB 2.530 65.837 63.200 0.179 0.000 1.122 99 S HN 1.199 nan 8.310 nan 0.000 0.468 100 G N -0.473 108.582 108.800 0.424 0.000 2.352 100 G HA2 0.447 4.404 3.960 -0.005 0.000 0.283 100 G HA3 0.447 4.404 3.960 -0.005 0.000 0.283 100 G C -0.974 174.145 174.900 0.366 0.000 1.308 100 G CA -0.110 45.238 45.100 0.413 0.000 0.892 100 G HN 2.079 nan 8.290 nan 0.000 0.504 101 c N -1.106 117.659 118.600 0.276 0.000 2.898 101 c HA 0.867 5.434 4.570 -0.005 0.000 0.304 101 c C -1.416 172.795 174.090 0.201 0.000 1.237 101 c CA -1.272 55.195 56.329 0.229 0.000 1.529 101 c CB 1.728 44.290 42.510 0.087 0.000 2.021 101 c HN 0.696 nan 8.230 nan 0.000 0.474 102 D N 1.954 122.485 120.400 0.219 0.000 2.344 102 D HA 0.636 5.273 4.640 -0.005 0.000 0.239 102 D C -0.339 176.017 176.300 0.093 0.000 1.064 102 D CA 0.016 54.111 54.000 0.158 0.000 0.829 102 D CB 1.584 42.520 40.800 0.225 0.000 1.129 102 D HN 0.571 nan 8.370 nan 0.000 0.506 103 L N 1.113 122.373 121.223 0.062 0.000 2.360 103 L HA 0.614 4.951 4.340 -0.005 0.000 0.271 103 L C 1.425 178.338 176.870 0.072 0.000 1.057 103 L CA -0.961 53.916 54.840 0.061 0.000 0.803 103 L CB 1.293 43.361 42.059 0.016 0.000 1.207 103 L HN 0.289 nan 8.230 nan 0.000 0.445 104 G N -0.028 108.831 108.800 0.098 0.000 2.588 104 G HA2 0.203 4.160 3.960 -0.005 0.000 0.278 104 G HA3 0.203 4.160 3.960 -0.005 0.000 0.278 104 G C 0.925 175.928 174.900 0.171 0.000 1.307 104 G CA 0.120 45.280 45.100 0.100 0.000 1.016 104 G HN 0.754 nan 8.290 nan 0.000 0.503 105 S N -0.421 115.371 115.700 0.152 0.000 2.423 105 S HA -0.151 4.316 4.470 -0.005 0.000 0.231 105 S C 1.520 176.323 174.600 0.338 0.000 1.014 105 S CA 1.527 59.865 58.200 0.230 0.000 0.965 105 S CB -0.172 63.098 63.200 0.116 0.000 0.785 105 S HN 0.705 nan 8.310 nan 0.000 0.495 106 D N -0.897 119.646 120.400 0.238 0.000 2.363 106 D HA -0.109 4.527 4.640 -0.005 0.000 0.226 106 D C -0.053 176.445 176.300 0.330 0.000 1.020 106 D CA -0.109 54.005 54.000 0.190 0.000 0.892 106 D CB -0.776 40.086 40.800 0.103 0.000 0.900 106 D HN 0.480 nan 8.370 nan 0.000 0.531 107 W N 0.030 121.367 121.300 0.061 0.000 2.560 107 W HA -0.217 4.439 4.660 -0.006 0.000 0.279 107 W C 0.043 176.666 176.519 0.173 0.000 1.090 107 W CA -0.431 56.968 57.345 0.089 0.000 0.535 107 W CB -1.962 27.448 29.460 -0.084 0.000 2.121 107 W HN 0.016 nan 8.180 nan 0.000 1.314 108 R N 0.642 121.307 120.500 0.274 0.000 2.536 108 R HA 0.489 4.826 4.340 -0.005 0.000 0.279 108 R C 0.144 176.516 176.300 0.120 0.000 1.001 108 R CA -1.292 54.918 56.100 0.184 0.000 1.027 108 R CB 0.891 31.267 30.300 0.125 0.000 1.096 108 R HN -0.029 nan 8.270 nan 0.000 0.502 109 L N 2.968 124.237 121.223 0.076 0.000 2.534 109 L HA -0.062 4.275 4.340 -0.005 0.000 0.271 109 L C 0.666 177.557 176.870 0.036 0.000 1.178 109 L CA 0.467 55.331 54.840 0.039 0.000 0.907 109 L CB 0.287 42.351 42.059 0.008 0.000 1.164 109 L HN 0.528 nan 8.230 nan 0.000 0.482 110 L N 4.597 125.845 121.223 0.040 0.000 2.221 110 L HA 0.357 4.693 4.340 -0.005 0.000 0.202 110 L C 0.764 177.633 176.870 -0.002 0.000 1.074 110 L CA 0.878 55.736 54.840 0.030 0.000 0.795 110 L CB -0.389 41.700 42.059 0.049 0.000 0.960 110 L HN 0.835 nan 8.230 nan 0.000 0.458 111 R N -1.739 118.760 120.500 -0.002 0.000 2.594 111 R HA 0.532 4.869 4.340 -0.005 0.000 0.265 111 R C -0.917 175.318 176.300 -0.108 0.000 1.070 111 R CA -0.204 55.830 56.100 -0.110 0.000 0.909 111 R CB 1.307 31.505 30.300 -0.170 0.000 1.243 111 R HN 0.108 nan 8.270 nan 0.000 0.455 112 G N 1.936 110.603 108.800 -0.221 0.000 2.432 112 G HA2 0.602 4.559 3.960 -0.005 0.000 0.331 112 G HA3 0.602 4.559 3.960 -0.005 0.000 0.331 112 G C -1.737 172.967 174.900 -0.325 0.000 1.170 112 G CA -0.299 44.736 45.100 -0.109 0.000 0.943 112 G HN 0.372 nan 8.290 nan 0.000 0.483 113 Y N 0.063 120.404 120.300 0.068 0.000 2.442 113 Y HA 0.659 5.206 4.550 -0.005 0.000 0.344 113 Y C -0.214 175.719 175.900 0.055 0.000 0.976 113 Y CA -1.040 57.095 58.100 0.057 0.000 1.040 113 Y CB 2.797 41.302 38.460 0.074 0.000 1.228 113 Y HN 0.399 nan 8.280 nan 0.000 0.451 114 L N 3.801 125.114 121.223 0.151 0.000 2.661 114 L HA 0.487 4.824 4.340 -0.005 0.000 0.263 114 L C -1.871 175.034 176.870 0.059 0.000 0.956 114 L CA -0.207 54.654 54.840 0.036 0.000 0.918 114 L CB 1.850 43.888 42.059 -0.036 0.000 1.280 114 L HN 0.841 nan 8.230 nan 0.000 0.416 115 Q N 3.943 123.688 119.800 -0.092 0.000 2.345 115 Q HA 0.593 4.930 4.340 -0.005 0.000 0.275 115 Q C -1.864 174.012 176.000 -0.208 0.000 1.063 115 Q CA -0.500 55.309 55.803 0.011 0.000 0.819 115 Q CB 3.447 32.218 28.738 0.054 0.000 1.356 115 Q HN 0.459 nan 8.270 nan 0.000 0.418 116 F N 0.501 120.598 119.950 0.246 0.000 2.551 116 F HA 0.836 5.360 4.527 -0.005 0.000 0.316 116 F C -0.269 175.690 175.800 0.264 0.000 1.089 116 F CA -0.796 57.366 58.000 0.269 0.000 0.915 116 F CB 2.106 41.311 39.000 0.341 0.000 1.186 116 F HN 0.562 nan 8.300 nan 0.000 0.456 117 A N 2.074 125.145 122.820 0.418 0.000 2.414 117 A HA 0.718 5.034 4.320 -0.005 0.000 0.306 117 A C -2.367 175.424 177.584 0.344 0.000 1.054 117 A CA -0.618 51.622 52.037 0.339 0.000 0.724 117 A CB 1.218 20.339 19.000 0.201 0.000 1.267 117 A HN 0.668 nan 8.150 nan 0.000 0.418 118 Y N 1.372 121.750 120.300 0.131 0.000 2.393 118 Y HA 0.446 4.993 4.550 -0.005 0.000 0.341 118 Y C 0.463 176.361 175.900 -0.004 0.000 0.988 118 Y CA -0.765 57.338 58.100 0.006 0.000 1.078 118 Y CB 1.207 39.572 38.460 -0.157 0.000 1.203 118 Y HN 0.916 nan 8.280 nan 0.000 0.453 119 E N 3.385 123.292 120.200 -0.487 0.000 2.539 119 E HA -0.254 4.092 4.350 -0.005 0.000 0.253 119 E C 0.998 177.513 176.600 -0.141 0.000 1.145 119 E CA 1.280 57.451 56.400 -0.381 0.000 0.738 119 E CB -1.813 27.585 29.700 -0.504 0.000 1.308 119 E HN 1.338 nan 8.360 nan 0.000 0.409 120 G N -0.285 108.489 108.800 -0.043 0.000 2.136 120 G HA2 -0.357 3.599 3.960 -0.005 0.000 0.242 120 G HA3 -0.357 3.599 3.960 -0.005 0.000 0.242 120 G C 0.175 175.095 174.900 0.033 0.000 0.989 120 G CA 0.537 45.640 45.100 0.005 0.000 0.682 120 G HN 0.313 nan 8.290 nan 0.000 0.522 121 R N 0.174 120.713 120.500 0.065 0.000 2.621 121 R HA 0.445 4.781 4.340 -0.005 0.000 0.292 121 R C -0.819 175.587 176.300 0.177 0.000 0.969 121 R CA -0.922 55.236 56.100 0.097 0.000 0.887 121 R CB 0.902 31.248 30.300 0.076 0.000 1.180 121 R HN 0.097 nan 8.270 nan 0.000 0.450 122 D N 2.371 122.867 120.400 0.159 0.000 2.581 122 D HA -0.147 4.490 4.640 -0.005 0.000 0.238 122 D C -0.073 176.388 176.300 0.267 0.000 1.145 122 D CA 0.941 55.057 54.000 0.193 0.000 0.866 122 D CB 0.440 41.320 40.800 0.133 0.000 1.151 122 D HN 0.479 nan 8.370 nan 0.000 0.500 123 Y N 3.483 123.897 120.300 0.190 0.000 2.447 123 Y HA 0.364 4.911 4.550 -0.006 0.000 0.286 123 Y C 0.297 176.268 175.900 0.118 0.000 1.153 123 Y CA 0.112 58.318 58.100 0.176 0.000 1.241 123 Y CB 0.643 39.225 38.460 0.204 0.000 1.284 123 Y HN 0.421 nan 8.280 nan 0.000 0.520 124 I N 0.587 121.282 120.570 0.208 0.000 2.827 124 I HA 0.659 4.826 4.170 -0.005 0.000 0.298 124 I C -1.813 174.563 176.117 0.433 0.000 1.235 124 I CA -0.995 60.389 61.300 0.140 0.000 1.021 124 I CB 2.055 39.978 38.000 -0.129 0.000 1.259 124 I HN 0.141 nan 8.210 nan 0.000 0.427 125 A N 5.947 129.030 122.820 0.437 0.000 2.475 125 A HA 0.688 5.005 4.320 -0.005 0.000 0.301 125 A C -1.797 176.057 177.584 0.450 0.000 1.059 125 A CA -0.539 51.761 52.037 0.437 0.000 0.710 125 A CB 1.653 20.800 19.000 0.245 0.000 1.288 125 A HN 0.612 nan 8.150 nan 0.000 0.408 126 L N 2.104 123.462 121.223 0.225 0.000 2.360 126 L HA 0.295 4.632 4.340 -0.005 0.000 0.276 126 L C -0.015 176.761 176.870 -0.157 0.000 1.121 126 L CA -0.105 54.560 54.840 -0.291 0.000 0.845 126 L CB -0.080 41.715 42.059 -0.441 0.000 1.143 126 L HN 0.693 nan 8.230 nan 0.000 0.452 127 N N 3.205 121.791 118.700 -0.189 0.000 2.399 127 N HA -0.020 4.716 4.740 -0.005 0.000 0.250 127 N C 0.845 176.266 175.510 -0.149 0.000 1.272 127 N CA -0.078 52.903 53.050 -0.115 0.000 0.928 127 N CB 0.410 38.846 38.487 -0.085 0.000 1.158 127 N HN 0.696 nan 8.380 nan 0.000 0.463 128 E N 0.409 120.531 120.200 -0.130 0.000 2.147 128 E HA -0.267 4.080 4.350 -0.005 0.000 0.199 128 E C 0.478 177.001 176.600 -0.129 0.000 1.005 128 E CA 1.564 57.871 56.400 -0.155 0.000 0.810 128 E CB 0.040 29.663 29.700 -0.128 0.000 0.736 128 E HN 0.610 nan 8.360 nan 0.000 0.460 129 D N 0.429 120.766 120.400 -0.105 0.000 2.351 129 D HA -0.216 4.421 4.640 -0.005 0.000 0.216 129 D C 1.073 177.312 176.300 -0.100 0.000 0.968 129 D CA 0.754 54.701 54.000 -0.087 0.000 0.899 129 D CB -0.454 40.304 40.800 -0.070 0.000 0.907 129 D HN 0.451 nan 8.370 nan 0.000 0.514 130 L N -1.899 119.239 121.223 -0.141 0.000 3.843 130 L HA -0.295 4.042 4.340 -0.005 0.000 0.411 130 L C 1.065 177.839 176.870 -0.159 0.000 1.205 130 L CA 0.760 55.508 54.840 -0.153 0.000 0.945 130 L CB -1.824 40.183 42.059 -0.086 0.000 1.929 130 L HN 0.151 nan 8.230 nan 0.000 0.934 131 K N -1.161 119.124 120.400 -0.191 0.000 2.550 131 K HA 0.152 4.468 4.320 -0.005 0.000 0.205 131 K C 0.763 177.250 176.600 -0.189 0.000 1.429 131 K CA 0.940 57.145 56.287 -0.137 0.000 0.997 131 K CB 1.017 33.481 32.500 -0.060 0.000 1.328 131 K HN 0.465 nan 8.250 nan 0.000 0.546 132 T N -2.105 112.307 114.554 -0.236 0.000 2.930 132 T HA 0.564 4.911 4.350 -0.005 0.000 0.290 132 T C -1.199 173.338 174.700 -0.272 0.000 1.052 132 T CA -0.803 61.201 62.100 -0.160 0.000 1.017 132 T CB 1.258 70.114 68.868 -0.020 0.000 1.137 132 T HN 0.075 nan 8.240 nan 0.000 0.511 133 W N 0.385 121.735 121.300 0.084 0.000 2.632 133 W HA 0.563 5.220 4.660 -0.006 0.000 0.328 133 W C -0.235 176.306 176.519 0.037 0.000 1.044 133 W CA -0.695 56.703 57.345 0.088 0.000 1.225 133 W CB 2.141 31.669 29.460 0.113 0.000 1.396 133 W HN 0.598 nan 8.180 nan 0.000 0.499 134 T N 2.824 117.544 114.554 0.277 0.000 2.767 134 T HA 0.680 5.027 4.350 -0.005 0.000 0.284 134 T C -0.560 174.204 174.700 0.106 0.000 0.973 134 T CA -0.391 61.799 62.100 0.150 0.000 0.996 134 T CB 0.810 69.741 68.868 0.105 0.000 0.927 134 T HN 0.482 nan 8.240 nan 0.000 0.456 135 A N 1.955 124.782 122.820 0.011 0.000 2.476 135 A HA 0.735 5.052 4.320 -0.005 0.000 0.280 135 A C 0.844 178.369 177.584 -0.097 0.000 1.081 135 A CA -0.483 51.489 52.037 -0.109 0.000 0.753 135 A CB 0.755 19.602 19.000 -0.254 0.000 1.248 135 A HN 0.861 nan 8.150 nan 0.000 0.424 136 A N 1.818 124.600 122.820 -0.064 0.000 1.874 136 A HA 0.181 4.498 4.320 -0.005 0.000 0.214 136 A C 0.674 178.228 177.584 -0.049 0.000 1.189 136 A CA 1.054 53.072 52.037 -0.032 0.000 0.615 136 A CB -0.373 18.633 19.000 0.009 0.000 0.830 136 A HN 0.686 nan 8.150 nan 0.000 0.443 137 D N -0.091 120.275 120.400 -0.058 0.000 2.443 137 D HA 0.174 4.810 4.640 -0.005 0.000 0.239 137 D C 1.298 177.531 176.300 -0.112 0.000 1.136 137 D CA -0.040 53.944 54.000 -0.026 0.000 0.879 137 D CB 0.408 41.262 40.800 0.090 0.000 1.195 137 D HN 0.020 nan 8.370 nan 0.000 0.443 138 M N 1.588 121.134 119.600 -0.090 0.000 2.108 138 M HA -0.153 4.324 4.480 -0.005 0.000 0.261 138 M C 1.991 178.152 176.300 -0.231 0.000 1.066 138 M CA 1.322 56.540 55.300 -0.137 0.000 1.107 138 M CB -1.402 31.138 32.600 -0.099 0.000 1.356 138 M HN 0.529 nan 8.290 nan 0.000 0.406 139 A N -0.172 122.472 122.820 -0.293 0.000 1.972 139 A HA 0.052 4.369 4.320 -0.005 0.000 0.219 139 A C 2.357 179.694 177.584 -0.412 0.000 1.169 139 A CA 1.870 53.629 52.037 -0.464 0.000 0.635 139 A CB -0.849 17.559 19.000 -0.986 0.000 0.810 139 A HN 0.491 nan 8.150 nan 0.000 0.446 140 A N -1.099 121.490 122.820 -0.385 0.000 2.121 140 A HA -0.096 4.221 4.320 -0.005 0.000 0.218 140 A C 1.948 179.198 177.584 -0.556 0.000 1.154 140 A CA 1.365 52.980 52.037 -0.703 0.000 0.679 140 A CB -0.332 18.068 19.000 -1.000 0.000 0.795 140 A HN 0.470 nan 8.150 nan 0.000 0.458 141 Q N -0.023 119.537 119.800 -0.401 0.000 2.170 141 Q HA -0.116 4.221 4.340 -0.005 0.000 0.203 141 Q C 1.920 177.699 176.000 -0.369 0.000 0.976 141 Q CA 1.281 56.888 55.803 -0.327 0.000 0.858 141 Q CB -0.564 28.035 28.738 -0.233 0.000 0.907 141 Q HN 0.805 nan 8.270 nan 0.000 0.433 142 I N 0.237 120.526 120.570 -0.468 0.000 2.179 142 I HA -0.248 3.919 4.170 -0.005 0.000 0.242 142 I C 2.096 177.913 176.117 -0.499 0.000 1.088 142 I CA 1.391 62.382 61.300 -0.516 0.000 1.357 142 I CB -0.504 36.999 38.000 -0.828 0.000 1.051 142 I HN 0.107 nan 8.210 nan 0.000 0.409 143 T N 0.289 114.494 114.554 -0.581 0.000 2.788 143 T HA -0.184 4.163 4.350 -0.005 0.000 0.268 143 T C 2.070 176.260 174.700 -0.850 0.000 1.044 143 T CA 1.132 62.814 62.100 -0.696 0.000 1.139 143 T CB -0.238 68.208 68.868 -0.704 0.000 0.867 143 T HN 0.267 nan 8.240 nan 0.000 0.454 144 R N 0.822 120.936 120.500 -0.642 0.000 2.075 144 R HA 0.028 4.365 4.340 -0.005 0.000 0.232 144 R C 2.554 178.697 176.300 -0.261 0.000 1.126 144 R CA 1.105 56.904 56.100 -0.501 0.000 0.963 144 R CB -0.071 30.041 30.300 -0.313 0.000 0.858 144 R HN 0.322 nan 8.270 nan 0.000 0.435 145 R N 0.389 120.764 120.500 -0.208 0.000 2.081 145 R HA -0.124 4.213 4.340 -0.005 0.000 0.235 145 R C 2.428 178.699 176.300 -0.048 0.000 1.131 145 R CA 1.584 57.624 56.100 -0.099 0.000 0.960 145 R CB -0.260 29.973 30.300 -0.112 0.000 0.856 145 R HN 0.148 nan 8.270 nan 0.000 0.436 146 K N -0.100 120.250 120.400 -0.084 0.000 2.074 146 K HA -0.198 4.118 4.320 -0.005 0.000 0.209 146 K C 1.517 178.250 176.600 0.221 0.000 1.048 146 K CA 1.571 57.883 56.287 0.041 0.000 0.926 146 K CB -0.032 32.482 32.500 0.024 0.000 0.713 146 K HN 0.188 nan 8.250 nan 0.000 0.444 147 W N 1.297 122.500 121.300 -0.162 0.000 2.576 147 W HA 0.068 4.725 4.660 -0.006 0.000 0.270 147 W C 1.832 178.362 176.519 0.018 0.000 1.255 147 W CA 0.266 57.524 57.345 -0.146 0.000 1.314 147 W CB -0.444 28.719 29.460 -0.495 0.000 1.101 147 W HN 0.240 nan 8.180 nan 0.000 0.595 148 E N -0.109 120.231 120.200 0.233 0.000 2.047 148 E HA -0.224 4.123 4.350 -0.005 0.000 0.191 148 E C 1.940 178.647 176.600 0.179 0.000 0.987 148 E CA 1.219 57.770 56.400 0.253 0.000 0.799 148 E CB -0.068 29.742 29.700 0.184 0.000 0.752 148 E HN 0.003 nan 8.360 nan 0.000 0.449 149 Q N -0.291 119.584 119.800 0.124 0.000 2.369 149 Q HA -0.043 4.293 4.340 -0.005 0.000 0.206 149 Q C 1.778 177.830 176.000 0.087 0.000 0.963 149 Q CA 1.129 56.984 55.803 0.087 0.000 0.894 149 Q CB 0.192 28.963 28.738 0.055 0.000 0.965 149 Q HN 0.213 nan 8.270 nan 0.000 0.475 150 S N -2.353 113.414 115.700 0.110 0.000 2.540 150 S HA 0.274 4.741 4.470 -0.005 0.000 0.218 150 S C 1.254 175.899 174.600 0.076 0.000 0.977 150 S CA 0.201 58.446 58.200 0.074 0.000 0.918 150 S CB 0.311 63.545 63.200 0.056 0.000 0.806 150 S HN 0.343 nan 8.310 nan 0.000 0.496 151 G N 1.237 110.114 108.800 0.129 0.000 2.305 151 G HA2 -0.224 3.732 3.960 -0.005 0.000 0.287 151 G HA3 -0.224 3.732 3.960 -0.005 0.000 0.287 151 G C 0.952 175.949 174.900 0.162 0.000 1.036 151 G CA 0.264 45.452 45.100 0.147 0.000 0.887 151 G HN 1.133 nan 8.290 nan 0.000 0.505 152 A N -0.148 122.797 122.820 0.208 0.000 1.908 152 A HA 0.263 4.580 4.320 -0.005 0.000 0.218 152 A C 2.867 180.730 177.584 0.466 0.000 1.181 152 A CA 2.464 54.614 52.037 0.188 0.000 0.627 152 A CB -0.786 18.236 19.000 0.037 0.000 0.818 152 A HN 1.884 nan 8.150 nan 0.000 0.445 153 A N -0.250 122.946 122.820 0.627 0.000 1.940 153 A HA -0.185 4.131 4.320 -0.005 0.000 0.219 153 A C 1.852 179.568 177.584 0.221 0.000 1.176 153 A CA 1.999 54.269 52.037 0.389 0.000 0.631 153 A CB -0.502 18.558 19.000 0.099 0.000 0.814 153 A HN 0.582 nan 8.150 nan 0.000 0.446 154 E N -1.229 119.079 120.200 0.179 0.000 2.051 154 E HA -0.205 4.141 4.350 -0.005 0.000 0.192 154 E C 1.860 178.520 176.600 0.099 0.000 0.991 154 E CA 1.568 58.034 56.400 0.110 0.000 0.799 154 E CB -0.404 29.350 29.700 0.089 0.000 0.748 154 E HN 0.916 nan 8.360 nan 0.000 0.449 155 H N -0.935 118.123 119.070 -0.019 0.000 2.319 155 H HA -0.177 4.375 4.556 -0.005 0.000 0.299 155 H C 1.503 176.762 175.328 -0.114 0.000 1.092 155 H CA 1.796 57.764 56.048 -0.132 0.000 1.302 155 H CB -0.154 29.431 29.762 -0.294 0.000 1.373 155 H HN 0.192 nan 8.280 nan 0.000 0.497 156 Y N 0.799 121.157 120.300 0.097 0.000 2.242 156 Y HA -0.101 4.446 4.550 -0.006 0.000 0.291 156 Y C 2.755 178.691 175.900 0.060 0.000 1.137 156 Y CA 1.395 59.537 58.100 0.070 0.000 1.181 156 Y CB -0.314 38.251 38.460 0.175 0.000 0.989 156 Y HN 0.207 nan 8.280 nan 0.000 0.527 157 K N 0.506 121.007 120.400 0.168 0.000 2.063 157 K HA -0.233 4.084 4.320 -0.005 0.000 0.208 157 K C 2.258 178.882 176.600 0.039 0.000 1.048 157 K CA 1.354 57.686 56.287 0.075 0.000 0.928 157 K CB -0.318 32.204 32.500 0.036 0.000 0.713 157 K HN 0.291 nan 8.250 nan 0.000 0.442 158 A N 0.452 123.281 122.820 0.015 0.000 1.902 158 A HA -0.203 4.114 4.320 -0.005 0.000 0.217 158 A C 2.065 179.643 177.584 -0.011 0.000 1.181 158 A CA 1.508 53.537 52.037 -0.013 0.000 0.623 158 A CB -0.909 18.070 19.000 -0.035 0.000 0.818 158 A HN 0.614 nan 8.150 nan 0.000 0.443 159 Y N 0.559 120.785 120.300 -0.124 0.000 2.145 159 Y HA -0.165 4.382 4.550 -0.006 0.000 0.286 159 Y C 1.872 177.768 175.900 -0.007 0.000 1.145 159 Y CA 1.963 60.009 58.100 -0.090 0.000 1.148 159 Y CB -0.315 38.065 38.460 -0.135 0.000 0.981 159 Y HN 0.202 nan 8.280 nan 0.000 0.507 160 L N 0.000 121.181 121.223 -0.071 0.000 2.109 160 L HA -0.139 4.197 4.340 -0.005 0.000 0.207 160 L C 2.228 179.010 176.870 -0.147 0.000 1.086 160 L CA 1.572 56.333 54.840 -0.131 0.000 0.760 160 L CB -0.451 41.649 42.059 0.068 0.000 0.910 160 L HN 0.261 nan 8.230 nan 0.000 0.437 161 E N -0.481 119.665 120.200 -0.091 0.000 2.371 161 E HA -0.013 4.333 4.350 -0.005 0.000 0.194 161 E C 1.637 178.181 176.600 -0.093 0.000 1.012 161 E CA 0.614 56.970 56.400 -0.073 0.000 0.860 161 E CB 0.261 29.938 29.700 -0.038 0.000 0.811 161 E HN 0.541 nan 8.360 nan 0.000 0.502 162 G N 1.099 109.827 108.800 -0.120 0.000 2.508 162 G HA2 -0.061 3.896 3.960 -0.005 0.000 0.217 162 G HA3 -0.061 3.896 3.960 -0.005 0.000 0.217 162 G C 1.079 175.913 174.900 -0.110 0.000 2.004 162 G CA -0.150 44.894 45.100 -0.092 0.000 0.750 162 G HN -0.006 nan 8.290 nan 0.000 0.730 163 E N -0.412 119.734 120.200 -0.090 0.000 2.070 163 E HA -0.209 4.138 4.350 -0.005 0.000 0.197 163 E C 2.447 179.004 176.600 -0.072 0.000 1.004 163 E CA 1.408 57.825 56.400 0.029 0.000 0.805 163 E CB -0.315 29.415 29.700 0.050 0.000 0.744 163 E HN 0.335 nan 8.360 nan 0.000 0.451 164 c N 0.255 118.567 118.600 -0.480 0.000 2.413 164 c HA -0.130 4.437 4.570 -0.005 0.000 0.276 164 c C 2.673 176.674 174.090 -0.149 0.000 1.236 164 c CA 0.812 56.920 56.329 -0.368 0.000 1.735 164 c CB -0.748 41.428 42.510 -0.556 0.000 2.031 164 c HN 0.219 nan 8.230 nan 0.000 0.474 165 V N 0.252 120.034 119.914 -0.220 0.000 2.283 165 V HA -0.139 3.977 4.120 -0.005 0.000 0.243 165 V C 2.410 178.187 176.094 -0.529 0.000 1.039 165 V CA 2.367 64.469 62.300 -0.331 0.000 1.016 165 V CB -0.856 30.788 31.823 -0.297 0.000 0.650 165 V HN 0.483 nan 8.190 nan 0.000 0.449 166 E N -0.865 119.117 120.200 -0.363 0.000 2.097 166 E HA -0.257 4.089 4.350 -0.005 0.000 0.196 166 E C 1.865 178.269 176.600 -0.326 0.000 1.000 166 E CA 2.023 58.223 56.400 -0.334 0.000 0.804 166 E CB -0.227 29.355 29.700 -0.196 0.000 0.740 166 E HN 0.733 nan 8.360 nan 0.000 0.454 167 W N -0.694 120.451 121.300 -0.259 0.000 2.737 167 W HA 0.104 4.760 4.660 -0.006 0.000 0.262 167 W C 1.797 178.038 176.519 -0.464 0.000 1.282 167 W CA -0.100 57.030 57.345 -0.359 0.000 1.386 167 W CB -0.102 29.218 29.460 -0.234 0.000 1.099 167 W HN 0.119 nan 8.180 nan 0.000 0.621 168 L N -0.351 120.865 121.223 -0.011 0.000 2.072 168 L HA -0.125 4.212 4.340 -0.005 0.000 0.205 168 L C 2.209 179.005 176.870 -0.123 0.000 1.079 168 L CA 2.151 57.004 54.840 0.023 0.000 0.752 168 L CB -1.135 40.908 42.059 -0.027 0.000 0.906 168 L HN 0.103 nan 8.230 nan 0.000 0.436 169 H N -0.883 118.039 119.070 -0.247 0.000 2.289 169 H HA -0.221 4.332 4.556 -0.006 0.000 0.296 169 H C 2.321 177.560 175.328 -0.148 0.000 1.091 169 H CA 1.474 57.382 56.048 -0.233 0.000 1.274 169 H CB -0.009 29.734 29.762 -0.032 0.000 1.364 169 H HN 0.273 nan 8.280 nan 0.000 0.490 170 R N 0.411 120.855 120.500 -0.093 0.000 2.081 170 R HA -0.175 4.162 4.340 -0.005 0.000 0.235 170 R C 1.726 177.986 176.300 -0.068 0.000 1.131 170 R CA 1.543 57.532 56.100 -0.185 0.000 0.960 170 R CB -0.152 29.860 30.300 -0.481 0.000 0.856 170 R HN 0.362 nan 8.270 nan 0.000 0.436 171 Y N 0.450 120.774 120.300 0.039 0.000 2.373 171 Y HA -0.075 4.471 4.550 -0.005 0.000 0.293 171 Y C 2.096 177.822 175.900 -0.290 0.000 1.129 171 Y CA 0.675 58.802 58.100 0.045 0.000 1.226 171 Y CB -0.294 38.219 38.460 0.088 0.000 1.000 171 Y HN 0.028 nan 8.280 nan 0.000 0.549 172 L N -0.450 120.680 121.223 -0.154 0.000 2.109 172 L HA -0.158 4.179 4.340 -0.005 0.000 0.207 172 L C 2.169 178.970 176.870 -0.116 0.000 1.086 172 L CA 1.214 55.887 54.840 -0.278 0.000 0.760 172 L CB -0.378 41.409 42.059 -0.454 0.000 0.910 172 L HN 0.068 nan 8.230 nan 0.000 0.437 173 K N -0.083 120.324 120.400 0.011 0.000 2.148 173 K HA -0.097 4.219 4.320 -0.005 0.000 0.204 173 K C 1.760 178.361 176.600 0.002 0.000 1.050 173 K CA 1.113 57.423 56.287 0.039 0.000 0.942 173 K CB -0.112 32.422 32.500 0.057 0.000 0.724 173 K HN 0.265 nan 8.250 nan 0.000 0.446 174 N N 0.082 118.791 118.700 0.014 0.000 2.250 174 N HA -0.051 4.685 4.740 -0.005 0.000 0.181 174 N C 0.917 176.447 175.510 0.034 0.000 1.017 174 N CA 0.997 54.103 53.050 0.093 0.000 0.866 174 N CB 0.079 38.732 38.487 0.277 0.000 0.985 174 N HN 0.158 nan 8.380 nan 0.000 0.429 175 G N 0.164 108.816 108.800 -0.247 0.000 4.662 175 G HA2 0.117 4.073 3.960 -0.005 0.000 0.328 175 G HA3 0.117 4.073 3.960 -0.005 0.000 0.328 175 G C 0.330 175.029 174.900 -0.335 0.000 1.451 175 G CA -0.492 44.354 45.100 -0.424 0.000 1.154 175 G HN 0.126 nan 8.290 nan 0.000 0.547 176 N N 1.364 119.978 118.700 -0.143 0.000 2.368 176 N HA -0.016 4.721 4.740 -0.005 0.000 0.178 176 N C 1.763 177.248 175.510 -0.043 0.000 1.021 176 N CA 0.494 53.496 53.050 -0.079 0.000 0.875 176 N CB 0.421 38.891 38.487 -0.028 0.000 1.020 176 N HN 0.355 nan 8.380 nan 0.000 0.433 177 A N 0.562 123.366 122.820 -0.027 0.000 3.105 177 A HA 0.299 4.616 4.320 -0.005 0.000 0.272 177 A C 0.415 177.996 177.584 -0.004 0.000 1.466 177 A CA -0.065 51.970 52.037 -0.003 0.000 1.101 177 A CB -0.185 18.822 19.000 0.011 0.000 1.065 177 A HN 0.280 nan 8.150 nan 0.000 0.643 178 T N -1.341 113.190 114.554 -0.038 0.000 3.550 178 T HA 0.132 4.479 4.350 -0.005 0.000 0.261 178 T C 1.162 175.837 174.700 -0.042 0.000 0.990 178 T CA 0.072 62.150 62.100 -0.036 0.000 1.142 178 T CB -0.222 68.599 68.868 -0.078 0.000 1.173 178 T HN 0.227 nan 8.240 nan 0.000 0.405 179 L N 1.018 122.178 121.223 -0.105 0.000 2.592 179 L HA 0.411 4.747 4.340 -0.005 0.000 0.227 179 L C 0.456 177.356 176.870 0.049 0.000 1.127 179 L CA 0.166 54.985 54.840 -0.034 0.000 0.884 179 L CB 0.022 42.011 42.059 -0.118 0.000 1.065 179 L HN 0.120 nan 8.230 nan 0.000 0.457 180 L N 2.244 123.491 121.223 0.039 0.000 2.865 180 L HA 0.269 4.606 4.340 -0.005 0.000 0.233 180 L C 0.160 177.082 176.870 0.086 0.000 1.320 180 L CA 0.133 55.022 54.840 0.081 0.000 1.225 180 L CB -0.606 41.493 42.059 0.067 0.000 1.542 180 L HN 0.160 nan 8.230 nan 0.000 0.432 181 R N -0.059 120.510 120.500 0.115 0.000 2.668 181 R HA 0.707 5.044 4.340 -0.005 0.000 0.272 181 R C -1.636 174.793 176.300 0.216 0.000 1.019 181 R CA -0.312 55.867 56.100 0.130 0.000 0.894 181 R CB 1.296 31.652 30.300 0.094 0.000 1.228 181 R HN 0.125 nan 8.270 nan 0.000 0.460 182 T N -1.044 113.641 114.554 0.218 0.000 2.921 182 T HA 0.452 4.799 4.350 -0.005 0.000 0.297 182 T C -1.049 173.814 174.700 0.272 0.000 1.013 182 T CA -0.864 61.422 62.100 0.310 0.000 0.990 182 T CB 1.702 70.723 68.868 0.255 0.000 1.023 182 T HN 0.499 nan 8.240 nan 0.000 0.447 183 D N 2.253 122.846 120.400 0.321 0.000 2.280 183 D HA 0.447 5.084 4.640 -0.005 0.000 0.243 183 D C 0.363 176.783 176.300 0.199 0.000 1.129 183 D CA -0.264 53.873 54.000 0.228 0.000 0.848 183 D CB 1.179 42.106 40.800 0.211 0.000 1.107 183 D HN 0.675 nan 8.370 nan 0.000 0.471 184 S N 3.191 118.974 115.700 0.137 0.000 2.592 184 S HA 0.377 4.844 4.470 -0.005 0.000 0.271 184 S C -2.313 172.308 174.600 0.034 0.000 1.326 184 S CA -1.325 56.915 58.200 0.066 0.000 1.024 184 S CB 0.759 64.009 63.200 0.083 0.000 0.921 184 S HN 0.185 nan 8.310 nan 0.000 0.527 185 P HA 0.264 nan 4.420 nan 0.000 0.275 185 P C -1.192 176.158 177.300 0.083 0.000 1.228 185 P CA -0.395 62.738 63.100 0.055 0.000 0.786 185 P CB 0.391 31.973 31.700 -0.197 0.000 0.927 186 K N 1.491 121.985 120.400 0.156 0.000 2.293 186 K HA 0.612 4.929 4.320 -0.005 0.000 0.267 186 K C -0.267 176.449 176.600 0.194 0.000 1.010 186 K CA -0.618 55.755 56.287 0.144 0.000 0.875 186 K CB 1.723 34.308 32.500 0.142 0.000 1.106 186 K HN 0.484 nan 8.250 nan 0.000 0.450 187 A N 3.585 126.496 122.820 0.151 0.000 2.312 187 A HA 0.531 4.848 4.320 -0.005 0.000 0.328 187 A C -0.731 176.997 177.584 0.241 0.000 1.158 187 A CA -0.553 51.582 52.037 0.163 0.000 0.821 187 A CB 0.557 19.591 19.000 0.057 0.000 1.170 187 A HN 0.920 nan 8.150 nan 0.000 0.490 188 H N -0.898 118.300 119.070 0.213 0.000 3.008 188 H HA 0.695 5.249 4.556 -0.003 0.000 0.354 188 H C -2.123 173.410 175.328 0.343 0.000 1.252 188 H CA -0.947 55.230 56.048 0.215 0.000 1.117 188 H CB 0.955 30.812 29.762 0.158 0.000 1.857 188 H HN 0.407 nan 8.280 nan 0.000 0.547 189 V N 2.117 122.274 119.914 0.405 0.000 2.459 189 V HA 0.389 4.506 4.120 -0.005 0.000 0.295 189 V C 0.433 176.891 176.094 0.607 0.000 1.029 189 V CA -0.369 62.215 62.300 0.473 0.000 0.874 189 V CB 1.459 33.599 31.823 0.529 0.000 0.985 189 V HN 1.025 nan 8.190 nan 0.000 0.438 190 T N 0.768 115.611 114.554 0.482 0.000 2.950 190 T HA 0.677 5.024 4.350 -0.005 0.000 0.288 190 T C -0.776 173.804 174.700 -0.201 0.000 1.035 190 T CA -0.691 61.566 62.100 0.262 0.000 1.028 190 T CB 1.774 70.869 68.868 0.379 0.000 1.109 190 T HN 0.781 nan 8.240 nan 0.000 0.514 191 H N -0.325 118.223 119.070 -0.871 0.000 2.529 191 H HA 0.544 5.096 4.556 -0.005 0.000 0.348 191 H C -1.354 173.334 175.328 -1.066 0.000 1.079 191 H CA -0.734 54.666 56.048 -1.080 0.000 1.198 191 H CB 1.014 29.706 29.762 -1.784 0.000 1.521 191 H HN 0.853 nan 8.280 nan 0.000 0.514 192 H N 4.818 123.698 119.070 -0.318 0.000 3.177 192 H HA 0.239 4.792 4.556 -0.006 0.000 0.314 192 H C -2.607 172.625 175.328 -0.161 0.000 1.059 192 H CA -1.855 54.099 56.048 -0.155 0.000 1.515 192 H CB 1.120 30.779 29.762 -0.172 0.000 1.672 192 H HN 0.557 nan 8.280 nan 0.000 0.514 193 P HA 0.041 nan 4.420 nan 0.000 0.266 193 P C -0.202 177.087 177.300 -0.019 0.000 1.195 193 P CA 0.064 63.167 63.100 0.006 0.000 0.768 193 P CB 0.932 32.653 31.700 0.035 0.000 0.838 194 R N 0.304 120.778 120.500 -0.043 0.000 2.962 194 R HA 0.609 4.946 4.340 -0.005 0.000 0.256 194 R C -0.717 175.561 176.300 -0.036 0.000 1.199 194 R CA -1.112 54.963 56.100 -0.042 0.000 1.012 194 R CB 0.005 30.267 30.300 -0.063 0.000 1.289 194 R HN 0.325 nan 8.270 nan 0.000 0.462 195 S N 0.894 116.575 115.700 -0.032 0.000 4.357 195 S HA -0.160 4.306 4.470 -0.005 0.000 0.524 195 S C -0.107 174.477 174.600 -0.028 0.000 1.014 195 S CA 0.222 58.406 58.200 -0.027 0.000 1.149 195 S CB -0.430 62.752 63.200 -0.029 0.000 0.837 195 S HN 0.490 nan 8.310 nan 0.000 0.497 196 K N 3.003 123.392 120.400 -0.018 0.000 2.397 196 K HA 0.420 4.737 4.320 -0.005 0.000 0.265 196 K C 1.642 178.233 176.600 -0.015 0.000 0.982 196 K CA 0.957 57.236 56.287 -0.014 0.000 0.931 196 K CB -0.312 32.185 32.500 -0.006 0.000 0.943 196 K HN 1.100 nan 8.250 nan 0.000 0.501 197 G N 0.393 109.186 108.800 -0.012 0.000 2.234 197 G HA2 -0.261 3.695 3.960 -0.005 0.000 0.260 197 G HA3 -0.261 3.695 3.960 -0.005 0.000 0.260 197 G C -0.265 174.617 174.900 -0.029 0.000 0.987 197 G CA 0.304 45.397 45.100 -0.012 0.000 0.625 197 G HN 0.551 nan 8.290 nan 0.000 0.532 198 E N -0.874 119.298 120.200 -0.047 0.000 2.393 198 E HA 0.652 4.999 4.350 -0.005 0.000 0.273 198 E C -0.618 175.912 176.600 -0.118 0.000 0.918 198 E CA -0.449 55.898 56.400 -0.088 0.000 0.773 198 E CB 2.991 32.638 29.700 -0.088 0.000 1.275 198 E HN 0.973 nan 8.360 nan 0.000 0.451 199 V N -1.895 117.897 119.914 -0.203 0.000 2.891 199 V HA 0.452 4.569 4.120 -0.005 0.000 0.304 199 V C -0.533 175.318 176.094 -0.405 0.000 1.171 199 V CA -0.841 61.280 62.300 -0.298 0.000 0.943 199 V CB 1.597 33.178 31.823 -0.404 0.000 1.037 199 V HN 0.599 nan 8.190 nan 0.000 0.427 200 T N 5.998 120.337 114.554 -0.359 0.000 2.761 200 T HA 0.614 4.961 4.350 -0.005 0.000 0.296 200 T C -0.130 174.306 174.700 -0.440 0.000 0.934 200 T CA 0.117 62.004 62.100 -0.355 0.000 1.091 200 T CB 0.330 69.060 68.868 -0.229 0.000 0.896 200 T HN 0.596 nan 8.240 nan 0.000 0.515 201 L N 3.990 124.901 121.223 -0.520 0.000 2.289 201 L HA 0.604 4.941 4.340 -0.005 0.000 0.285 201 L C 0.433 177.182 176.870 -0.203 0.000 1.049 201 L CA -0.691 53.887 54.840 -0.436 0.000 0.804 201 L CB 1.137 42.827 42.059 -0.615 0.000 1.195 201 L HN 0.437 nan 8.230 nan 0.000 0.428 202 R N 2.734 123.264 120.500 0.049 0.000 2.371 202 R HA 0.382 4.719 4.340 -0.005 0.000 0.312 202 R C -1.269 175.152 176.300 0.201 0.000 0.980 202 R CA -0.326 55.794 56.100 0.034 0.000 0.867 202 R CB 1.199 31.365 30.300 -0.224 0.000 1.163 202 R HN 0.703 nan 8.270 nan 0.000 0.492 203 c N 6.414 125.212 118.600 0.330 0.000 2.394 203 c HA 0.506 5.073 4.570 -0.005 0.000 0.362 203 c C -0.863 173.242 174.090 0.025 0.000 1.268 203 c CA -0.470 55.975 56.329 0.192 0.000 1.828 203 c CB -0.722 41.787 42.510 -0.001 0.000 2.442 203 c HN 0.882 nan 8.230 nan 0.000 0.549 204 W N 4.192 125.468 121.300 -0.039 0.000 2.573 204 W HA 0.622 5.281 4.660 -0.002 0.000 0.326 204 W C -0.092 176.439 176.519 0.020 0.000 1.049 204 W CA -0.381 56.953 57.345 -0.018 0.000 1.220 204 W CB 1.452 30.714 29.460 -0.331 0.000 1.373 204 W HN 0.881 nan 8.180 nan 0.000 0.507 205 A N 4.317 127.369 122.820 0.388 0.000 2.343 205 A HA 0.906 5.223 4.320 -0.005 0.000 0.308 205 A C -1.482 176.449 177.584 0.577 0.000 1.092 205 A CA -0.595 51.646 52.037 0.341 0.000 0.751 205 A CB 0.804 19.867 19.000 0.106 0.000 1.203 205 A HN 0.688 nan 8.150 nan 0.000 0.452 206 L N 1.099 122.621 121.223 0.498 0.000 2.371 206 L HA 0.708 5.045 4.340 -0.005 0.000 0.262 206 L C 1.083 178.140 176.870 0.312 0.000 1.006 206 L CA -0.320 54.757 54.840 0.394 0.000 0.818 206 L CB 2.181 44.420 42.059 0.299 0.000 1.354 206 L HN 1.317 nan 8.230 nan 0.000 0.415 207 G N 1.695 110.570 108.800 0.124 0.000 2.249 207 G HA2 -0.296 3.661 3.960 -0.005 0.000 0.273 207 G HA3 -0.296 3.661 3.960 -0.005 0.000 0.273 207 G C -0.414 174.557 174.900 0.119 0.000 1.036 207 G CA 0.661 45.804 45.100 0.071 0.000 0.824 207 G HN 0.535 nan 8.290 nan 0.000 0.504 208 F N -1.616 118.398 119.950 0.106 0.000 2.470 208 F HA 0.872 5.395 4.527 -0.006 0.000 0.329 208 F C -0.303 175.674 175.800 0.295 0.000 1.072 208 F CA -2.682 55.344 58.000 0.042 0.000 0.989 208 F CB 1.360 40.180 39.000 -0.299 0.000 1.193 208 F HN 0.152 nan 8.300 nan 0.000 0.481 209 Y N 3.087 123.602 120.300 0.358 0.000 2.513 209 Y HA 0.567 5.114 4.550 -0.006 0.000 0.340 209 Y C -2.904 173.280 175.900 0.473 0.000 1.055 209 Y CA -2.518 55.830 58.100 0.413 0.000 1.020 209 Y CB 2.540 41.169 38.460 0.281 0.000 1.301 209 Y HN 0.508 nan 8.280 nan 0.000 0.453 210 P HA 0.219 nan 4.420 nan 0.000 0.289 210 P C -0.200 177.039 177.300 -0.101 0.000 1.299 210 P CA 0.290 62.917 63.100 -0.787 0.000 0.766 210 P CB 0.914 32.148 31.700 -0.777 0.000 1.226 211 A N -0.872 121.670 122.820 -0.465 0.000 2.067 211 A HA -0.059 4.258 4.320 -0.005 0.000 0.219 211 A C 0.713 178.264 177.584 -0.055 0.000 1.158 211 A CA 0.922 52.626 52.037 -0.556 0.000 0.661 211 A CB -1.122 17.051 19.000 -1.378 0.000 0.801 211 A HN 0.500 nan 8.150 nan 0.000 0.452 212 D N -0.131 120.201 120.400 -0.113 0.000 2.417 212 D HA 0.387 5.024 4.640 -0.005 0.000 0.250 212 D C -0.495 175.789 176.300 -0.026 0.000 1.166 212 D CA 0.809 54.754 54.000 -0.092 0.000 0.881 212 D CB 1.144 41.852 40.800 -0.153 0.000 1.164 212 D HN 0.371 nan 8.370 nan 0.000 0.467 213 I N 0.407 120.957 120.570 -0.034 0.000 2.947 213 I HA 0.153 4.320 4.170 -0.005 0.000 0.301 213 I C -1.391 174.694 176.117 -0.053 0.000 1.453 213 I CA -0.333 60.930 61.300 -0.061 0.000 0.984 213 I CB 2.544 40.378 38.000 -0.277 0.000 1.333 213 I HN 0.180 nan 8.210 nan 0.000 0.475 214 T N 5.742 120.289 114.554 -0.012 0.000 2.921 214 T HA 0.618 4.965 4.350 -0.005 0.000 0.297 214 T C -1.289 173.464 174.700 0.088 0.000 1.013 214 T CA -0.427 61.678 62.100 0.008 0.000 0.990 214 T CB 1.690 70.520 68.868 -0.063 0.000 1.023 214 T HN 0.178 nan 8.240 nan 0.000 0.447 215 L N 3.565 124.809 121.223 0.035 0.000 2.333 215 L HA 0.701 5.038 4.340 -0.005 0.000 0.280 215 L C 0.656 177.546 176.870 0.034 0.000 1.004 215 L CA -0.391 54.459 54.840 0.016 0.000 0.820 215 L CB 1.740 43.785 42.059 -0.024 0.000 1.247 215 L HN 0.895 nan 8.230 nan 0.000 0.416 216 T N -1.927 112.644 114.554 0.029 0.000 2.924 216 T HA 0.719 5.066 4.350 -0.005 0.000 0.291 216 T C -0.955 173.711 174.700 -0.055 0.000 1.045 216 T CA -0.737 61.400 62.100 0.061 0.000 1.015 216 T CB 1.332 70.283 68.868 0.137 0.000 1.103 216 T HN 0.336 nan 8.240 nan 0.000 0.496 217 W N 0.336 121.699 121.300 0.105 0.000 2.761 217 W HA 0.576 5.233 4.660 -0.006 0.000 0.340 217 W C -0.296 176.287 176.519 0.108 0.000 1.072 217 W CA -0.706 56.713 57.345 0.124 0.000 1.215 217 W CB 2.226 31.775 29.460 0.148 0.000 1.420 217 W HN 0.629 nan 8.180 nan 0.000 0.519 218 Q N 2.614 122.657 119.800 0.405 0.000 2.337 218 Q HA 0.336 4.673 4.340 -0.005 0.000 0.270 218 Q C -1.076 174.981 176.000 0.095 0.000 1.043 218 Q CA -1.301 54.622 55.803 0.200 0.000 0.794 218 Q CB 2.679 31.487 28.738 0.117 0.000 1.281 218 Q HN 0.281 nan 8.270 nan 0.000 0.446 219 L N 3.454 124.638 121.223 -0.064 0.000 2.422 219 L HA 0.206 4.543 4.340 -0.005 0.000 0.256 219 L C 0.085 176.828 176.870 -0.211 0.000 1.202 219 L CA 0.821 55.438 54.840 -0.371 0.000 1.119 219 L CB -1.573 40.288 42.059 -0.330 0.000 1.383 219 L HN 0.885 nan 8.230 nan 0.000 0.411 220 N N 1.515 120.126 118.700 -0.148 0.000 2.900 220 N HA -0.222 4.514 4.740 -0.005 0.000 0.240 220 N C 0.869 176.362 175.510 -0.028 0.000 0.953 220 N CA 1.428 54.437 53.050 -0.069 0.000 0.950 220 N CB -0.745 37.693 38.487 -0.083 0.000 1.102 220 N HN 0.829 nan 8.380 nan 0.000 0.593 221 G N -1.246 107.544 108.800 -0.017 0.000 4.335 221 G HA2 0.041 3.998 3.960 -0.005 0.000 0.188 221 G HA3 0.041 3.998 3.960 -0.005 0.000 0.188 221 G C -0.668 174.241 174.900 0.015 0.000 1.061 221 G CA 0.008 45.108 45.100 0.001 0.000 1.014 221 G HN 0.270 nan 8.290 nan 0.000 0.340 222 E N 1.541 121.748 120.200 0.012 0.000 2.231 222 E HA 0.537 4.884 4.350 -0.005 0.000 0.277 222 E C -0.033 176.596 176.600 0.049 0.000 0.999 222 E CA -0.420 55.995 56.400 0.025 0.000 0.827 222 E CB 1.083 30.793 29.700 0.017 0.000 1.101 222 E HN 0.365 nan 8.360 nan 0.000 0.393 223 E N 1.647 121.882 120.200 0.058 0.000 2.409 223 E HA 0.124 4.470 4.350 -0.005 0.000 0.257 223 E C -0.677 175.980 176.600 0.095 0.000 1.150 223 E CA -0.231 56.221 56.400 0.088 0.000 0.942 223 E CB 0.574 30.314 29.700 0.066 0.000 0.979 223 E HN 0.169 nan 8.360 nan 0.000 0.447 224 L N 1.752 123.057 121.223 0.137 0.000 2.388 224 L HA 0.146 4.483 4.340 -0.005 0.000 0.267 224 L C 0.627 177.565 176.870 0.113 0.000 0.995 224 L CA 0.063 54.981 54.840 0.130 0.000 0.864 224 L CB 1.232 43.400 42.059 0.182 0.000 1.216 224 L HN 0.572 nan 8.230 nan 0.000 0.430 225 T N -1.116 113.480 114.554 0.071 0.000 3.086 225 T HA 0.142 4.489 4.350 -0.005 0.000 0.250 225 T C 0.449 175.174 174.700 0.041 0.000 1.074 225 T CA -0.056 62.076 62.100 0.052 0.000 0.988 225 T CB 0.107 68.993 68.868 0.030 0.000 0.988 225 T HN 0.440 nan 8.240 nan 0.000 0.530 226 Q N 1.263 121.088 119.800 0.042 0.000 2.268 226 Q HA 0.251 4.588 4.340 -0.005 0.000 0.266 226 Q C -2.452 173.563 176.000 0.024 0.000 1.006 226 Q CA -0.471 55.348 55.803 0.027 0.000 0.824 226 Q CB 2.109 30.859 28.738 0.020 0.000 1.306 226 Q HN 0.055 nan 8.270 nan 0.000 0.424 227 D N 5.027 125.432 120.400 0.008 0.000 2.494 227 D HA 0.196 4.833 4.640 -0.005 0.000 0.217 227 D C -0.520 175.784 176.300 0.007 0.000 1.153 227 D CA -0.238 53.765 54.000 0.005 0.000 0.954 227 D CB -0.004 40.793 40.800 -0.005 0.000 1.034 227 D HN 0.671 nan 8.370 nan 0.000 0.518 228 M N 2.974 122.594 119.600 0.033 0.000 2.156 228 M HA 0.185 4.662 4.480 -0.005 0.000 0.345 228 M C -0.351 175.984 176.300 0.059 0.000 1.398 228 M CA -0.165 55.171 55.300 0.061 0.000 1.148 228 M CB 0.439 33.111 32.600 0.120 0.000 1.663 228 M HN 0.105 nan 8.290 nan 0.000 0.464 229 E N 4.954 125.201 120.200 0.079 0.000 2.313 229 E HA 0.483 4.829 4.350 -0.005 0.000 0.272 229 E C -1.108 175.531 176.600 0.065 0.000 1.038 229 E CA -0.611 55.837 56.400 0.080 0.000 0.863 229 E CB 1.169 30.958 29.700 0.148 0.000 1.060 229 E HN 0.645 nan 8.360 nan 0.000 0.402 230 L N -0.880 120.255 121.223 -0.147 0.000 2.403 230 L HA 0.652 4.989 4.340 -0.005 0.000 0.253 230 L C -0.566 175.892 176.870 -0.685 0.000 1.045 230 L CA -1.251 53.345 54.840 -0.407 0.000 0.845 230 L CB 0.539 42.477 42.059 -0.202 0.000 1.447 230 L HN 0.282 nan 8.230 nan 0.000 0.411 231 V N -2.507 116.834 119.914 -0.956 0.000 2.975 231 V HA 0.704 4.820 4.120 -0.005 0.000 0.318 231 V C -0.066 175.810 176.094 -0.363 0.000 1.077 231 V CA -0.670 61.220 62.300 -0.683 0.000 1.000 231 V CB 1.433 32.740 31.823 -0.859 0.000 1.066 231 V HN 0.818 nan 8.190 nan 0.000 0.452 232 E N 1.202 121.273 120.200 -0.215 0.000 2.373 232 E HA 0.226 4.573 4.350 -0.005 0.000 0.267 232 E C 0.195 176.760 176.600 -0.058 0.000 1.032 232 E CA -0.003 56.331 56.400 -0.109 0.000 0.889 232 E CB 0.852 30.515 29.700 -0.062 0.000 0.984 232 E HN 0.844 nan 8.360 nan 0.000 0.425 233 T N 3.517 118.073 114.554 0.002 0.000 2.934 233 T HA 0.112 4.459 4.350 -0.005 0.000 0.306 233 T C 0.490 175.287 174.700 0.161 0.000 1.042 233 T CA 0.277 62.440 62.100 0.105 0.000 1.145 233 T CB 0.054 68.983 68.868 0.102 0.000 0.982 233 T HN 0.338 nan 8.240 nan 0.000 0.544 234 R N 2.798 123.448 120.500 0.250 0.000 2.686 234 R HA 0.596 4.933 4.340 -0.005 0.000 0.283 234 R C -3.199 173.249 176.300 0.247 0.000 0.978 234 R CA -2.485 53.751 56.100 0.226 0.000 0.897 234 R CB 1.019 31.393 30.300 0.124 0.000 1.192 234 R HN 0.258 nan 8.270 nan 0.000 0.457 235 P HA 0.047 nan 4.420 nan 0.000 0.276 235 P C -0.074 177.089 177.300 -0.228 0.000 1.235 235 P CA -0.195 62.669 63.100 -0.394 0.000 0.772 235 P CB 1.576 33.089 31.700 -0.312 0.000 0.871 236 A N 3.316 125.960 122.820 -0.292 0.000 2.066 236 A HA 0.239 4.556 4.320 -0.005 0.000 0.218 236 A C 1.700 179.206 177.584 -0.130 0.000 1.157 236 A CA 1.436 53.386 52.037 -0.146 0.000 0.670 236 A CB -1.248 17.675 19.000 -0.129 0.000 0.804 236 A HN 0.699 nan 8.150 nan 0.000 0.453 237 G N -0.172 108.517 108.800 -0.186 0.000 2.195 237 G HA2 -0.248 3.708 3.960 -0.005 0.000 0.224 237 G HA3 -0.248 3.708 3.960 -0.005 0.000 0.224 237 G C 0.234 175.063 174.900 -0.119 0.000 0.990 237 G CA 0.737 45.761 45.100 -0.128 0.000 0.639 237 G HN 0.860 nan 8.290 nan 0.000 0.514 238 D N -0.448 119.869 120.400 -0.138 0.000 2.501 238 D HA 0.463 5.100 4.640 -0.005 0.000 0.226 238 D C 1.662 177.886 176.300 -0.128 0.000 1.198 238 D CA 0.471 54.407 54.000 -0.107 0.000 0.830 238 D CB -0.206 40.547 40.800 -0.077 0.000 1.014 238 D HN 1.510 nan 8.370 nan 0.000 0.496 239 G N 0.065 108.757 108.800 -0.181 0.000 2.241 239 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.244 239 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.244 239 G C 0.587 175.376 174.900 -0.185 0.000 0.998 239 G CA 0.544 45.531 45.100 -0.188 0.000 0.621 239 G HN 0.847 nan 8.290 nan 0.000 0.519 240 T N -1.512 112.909 114.554 -0.222 0.000 2.923 240 T HA 0.799 5.146 4.350 -0.005 0.000 0.281 240 T C -0.141 174.262 174.700 -0.494 0.000 0.995 240 T CA -0.688 61.319 62.100 -0.156 0.000 0.985 240 T CB 2.193 71.010 68.868 -0.085 0.000 1.114 240 T HN 0.394 nan 8.240 nan 0.000 0.548 241 F N -0.265 119.400 119.950 -0.476 0.000 2.631 241 F HA 0.613 5.137 4.527 -0.005 0.000 0.328 241 F C 0.191 175.493 175.800 -0.830 0.000 1.067 241 F CA -0.953 56.675 58.000 -0.619 0.000 0.969 241 F CB 2.380 41.007 39.000 -0.623 0.000 1.332 241 F HN 0.607 nan 8.300 nan 0.000 0.490 242 Q N 0.956 120.696 119.800 -0.100 0.000 2.421 242 Q HA 0.643 4.979 4.340 -0.005 0.000 0.280 242 Q C -1.523 174.706 176.000 0.382 0.000 1.085 242 Q CA -1.299 54.630 55.803 0.209 0.000 0.807 242 Q CB 3.702 32.602 28.738 0.270 0.000 1.405 242 Q HN 0.503 nan 8.270 nan 0.000 0.419 243 K N 1.454 122.131 120.400 0.462 0.000 2.551 243 K HA 0.534 4.851 4.320 -0.005 0.000 0.269 243 K C -1.947 174.740 176.600 0.146 0.000 0.949 243 K CA -0.650 55.763 56.287 0.209 0.000 0.849 243 K CB 2.011 34.634 32.500 0.204 0.000 1.411 243 K HN 0.767 nan 8.250 nan 0.000 0.432 244 W N 1.104 122.305 121.300 -0.165 0.000 3.031 244 W HA 0.828 5.485 4.660 -0.006 0.000 0.337 244 W C -1.870 174.532 176.519 -0.194 0.000 1.187 244 W CA -1.095 56.038 57.345 -0.354 0.000 1.166 244 W CB 1.352 30.215 29.460 -0.995 0.000 1.437 244 W HN 0.678 nan 8.180 nan 0.000 0.551 245 A N 2.154 125.179 122.820 0.341 0.000 2.393 245 A HA 0.731 5.047 4.320 -0.005 0.000 0.306 245 A C -0.729 177.215 177.584 0.599 0.000 1.050 245 A CA -0.475 51.803 52.037 0.402 0.000 0.724 245 A CB 1.679 20.832 19.000 0.255 0.000 1.248 245 A HN 0.868 nan 8.150 nan 0.000 0.424 246 S N 0.352 116.337 115.700 0.474 0.000 2.599 246 S HA 0.853 5.319 4.470 -0.005 0.000 0.294 246 S C -0.994 173.548 174.600 -0.097 0.000 1.094 246 S CA -0.655 57.637 58.200 0.153 0.000 0.931 246 S CB 1.634 64.840 63.200 0.010 0.000 1.093 246 S HN 2.027 nan 8.310 nan 0.000 0.488 247 V N 1.686 121.324 119.914 -0.460 0.000 2.808 247 V HA 0.726 4.843 4.120 -0.005 0.000 0.308 247 V C -0.643 175.152 176.094 -0.498 0.000 1.099 247 V CA -0.427 61.592 62.300 -0.468 0.000 0.920 247 V CB 1.902 33.337 31.823 -0.648 0.000 1.014 247 V HN 1.413 nan 8.190 nan 0.000 0.425 248 V N 5.671 125.382 119.914 -0.338 0.000 2.567 248 V HA 0.939 5.055 4.120 -0.005 0.000 0.289 248 V C -0.778 175.091 176.094 -0.375 0.000 1.049 248 V CA 0.024 62.128 62.300 -0.327 0.000 0.969 248 V CB 1.496 33.199 31.823 -0.199 0.000 0.995 248 V HN 0.841 nan 8.190 nan 0.000 0.471 249 V N 4.861 124.531 119.914 -0.406 0.000 2.969 249 V HA 0.473 4.590 4.120 -0.005 0.000 0.304 249 V C -2.615 173.320 176.094 -0.264 0.000 1.192 249 V CA -1.638 60.373 62.300 -0.482 0.000 0.962 249 V CB 2.612 33.885 31.823 -0.917 0.000 1.045 249 V HN 0.882 nan 8.190 nan 0.000 0.428 250 P HA 0.075 nan 4.420 nan 0.000 0.264 250 P C -0.342 176.932 177.300 -0.044 0.000 1.183 250 P CA 0.069 63.138 63.100 -0.051 0.000 0.763 250 P CB 0.442 32.154 31.700 0.021 0.000 0.807 251 L N 3.058 124.269 121.223 -0.021 0.000 2.410 251 L HA 0.236 4.573 4.340 -0.005 0.000 0.273 251 L C 1.446 178.348 176.870 0.054 0.000 1.152 251 L CA 1.295 56.147 54.840 0.020 0.000 0.855 251 L CB -0.268 41.806 42.059 0.026 0.000 1.129 251 L HN 0.802 nan 8.230 nan 0.000 0.463 252 G N 3.996 112.852 108.800 0.092 0.000 2.358 252 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.224 252 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.224 252 G C 0.586 175.555 174.900 0.115 0.000 1.073 252 G CA -0.175 44.984 45.100 0.099 0.000 0.635 252 G HN 0.544 nan 8.290 nan 0.000 0.509 253 K N 1.928 122.396 120.400 0.114 0.000 3.101 253 K HA 0.243 4.560 4.320 -0.005 0.000 0.229 253 K C 1.375 178.112 176.600 0.229 0.000 1.232 253 K CA 0.564 56.940 56.287 0.149 0.000 1.210 253 K CB 0.677 33.256 32.500 0.132 0.000 1.284 253 K HN 0.820 nan 8.250 nan 0.000 0.448 254 E N -0.601 119.732 120.200 0.221 0.000 2.460 254 E HA -0.027 4.320 4.350 -0.005 0.000 0.200 254 E C 0.662 177.481 176.600 0.365 0.000 1.011 254 E CA 0.156 56.707 56.400 0.251 0.000 0.912 254 E CB 0.358 30.143 29.700 0.142 0.000 0.953 254 E HN 0.005 nan 8.360 nan 0.000 0.494 255 Q N 1.012 120.991 119.800 0.299 0.000 2.488 255 Q HA 0.041 4.378 4.340 -0.005 0.000 0.211 255 Q C 0.959 177.094 176.000 0.225 0.000 0.967 255 Q CA 0.478 56.435 55.803 0.257 0.000 0.926 255 Q CB -0.167 28.674 28.738 0.172 0.000 0.992 255 Q HN 0.330 nan 8.270 nan 0.000 0.506 256 N N -0.412 118.426 118.700 0.231 0.000 2.331 256 N HA -0.089 4.648 4.740 -0.005 0.000 0.180 256 N C -0.139 175.398 175.510 0.045 0.000 1.019 256 N CA 0.527 53.628 53.050 0.085 0.000 0.881 256 N CB -0.061 38.407 38.487 -0.032 0.000 0.972 256 N HN 0.291 nan 8.380 nan 0.000 0.435 257 Y N 0.529 120.941 120.300 0.188 0.000 2.316 257 Y HA 0.291 4.838 4.550 -0.006 0.000 0.331 257 Y C 0.514 176.691 175.900 0.462 0.000 1.083 257 Y CA -0.296 57.985 58.100 0.302 0.000 1.206 257 Y CB 1.079 39.649 38.460 0.184 0.000 1.195 257 Y HN -0.240 nan 8.280 nan 0.000 0.497 258 T N 2.291 117.171 114.554 0.544 0.000 2.876 258 T HA 0.373 4.720 4.350 -0.005 0.000 0.289 258 T C -1.208 173.461 174.700 -0.051 0.000 1.014 258 T CA -0.723 61.525 62.100 0.247 0.000 0.986 258 T CB 1.245 70.179 68.868 0.110 0.000 1.021 258 T HN 0.756 nan 8.240 nan 0.000 0.458 259 c N 3.961 122.265 118.600 -0.493 0.000 2.382 259 c HA 0.747 5.313 4.570 -0.005 0.000 0.327 259 c C -0.442 173.397 174.090 -0.418 0.000 1.250 259 c CA -0.651 55.154 56.329 -0.873 0.000 1.707 259 c CB -0.066 41.609 42.510 -1.391 0.000 2.272 259 c HN 0.910 nan 8.230 nan 0.000 0.506 260 R N 4.306 124.612 120.500 -0.323 0.000 2.637 260 R HA 0.727 5.064 4.340 -0.005 0.000 0.291 260 R C -1.511 174.622 176.300 -0.278 0.000 0.963 260 R CA -0.665 55.260 56.100 -0.292 0.000 0.901 260 R CB 2.031 32.179 30.300 -0.253 0.000 1.160 260 R HN 0.584 nan 8.270 nan 0.000 0.457 261 V N 3.664 123.356 119.914 -0.370 0.000 2.407 261 V HA 0.334 4.450 4.120 -0.005 0.000 0.291 261 V C -1.218 174.684 176.094 -0.320 0.000 1.018 261 V CA -0.876 61.282 62.300 -0.237 0.000 0.842 261 V CB 1.044 32.761 31.823 -0.176 0.000 0.996 261 V HN 0.595 nan 8.190 nan 0.000 0.426 262 Y N 3.998 124.247 120.300 -0.085 0.000 2.342 262 Y HA 0.647 5.195 4.550 -0.005 0.000 0.338 262 Y C 0.229 176.108 175.900 -0.035 0.000 0.965 262 Y CA -0.348 57.718 58.100 -0.058 0.000 1.159 262 Y CB 0.963 39.383 38.460 -0.067 0.000 1.157 262 Y HN 0.660 nan 8.280 nan 0.000 0.486 263 H N 2.663 121.723 119.070 -0.017 0.000 3.012 263 H HA 0.151 4.704 4.556 -0.005 0.000 0.367 263 H C 0.208 175.523 175.328 -0.022 0.000 1.211 263 H CA -0.531 55.480 56.048 -0.063 0.000 1.139 263 H CB 2.247 31.929 29.762 -0.133 0.000 1.838 263 H HN 0.890 nan 8.280 nan 0.000 0.550 264 E N 1.533 121.429 120.200 -0.507 0.000 2.478 264 E HA 0.005 4.351 4.350 -0.005 0.000 0.198 264 E C 0.845 177.411 176.600 -0.057 0.000 1.046 264 E CA 0.806 57.056 56.400 -0.250 0.000 0.870 264 E CB 0.119 29.639 29.700 -0.301 0.000 0.818 264 E HN 0.661 nan 8.360 nan 0.000 0.527 265 G N 0.905 109.799 108.800 0.156 0.000 2.719 265 G HA2 0.078 4.035 3.960 -0.005 0.000 0.211 265 G HA3 0.078 4.035 3.960 -0.005 0.000 0.211 265 G C 0.507 175.499 174.900 0.153 0.000 1.140 265 G CA -0.367 44.866 45.100 0.222 0.000 0.790 265 G HN 0.048 nan 8.290 nan 0.000 0.529 266 L N 1.951 123.260 121.223 0.143 0.000 2.453 266 L HA 0.221 4.558 4.340 -0.005 0.000 0.272 266 L C -0.583 176.311 176.870 0.039 0.000 1.182 266 L CA -1.998 52.883 54.840 0.067 0.000 0.858 266 L CB 1.071 43.151 42.059 0.034 0.000 1.120 266 L HN 0.009 nan 8.230 nan 0.000 0.474 267 P HA -0.094 nan 4.420 nan 0.000 0.220 267 P C -0.475 176.828 177.300 0.005 0.000 1.148 267 P CA 0.929 64.038 63.100 0.016 0.000 0.803 267 P CB 0.441 32.149 31.700 0.013 0.000 0.782 268 E N -2.105 118.090 120.200 -0.008 0.000 2.416 268 E HA 0.472 4.819 4.350 -0.005 0.000 0.280 268 E C -3.238 173.319 176.600 -0.072 0.000 1.055 268 E CA -2.621 53.764 56.400 -0.025 0.000 0.825 268 E CB -0.001 29.685 29.700 -0.024 0.000 1.312 268 E HN -0.264 nan 8.360 nan 0.000 0.452 269 P HA 0.002 nan 4.420 nan 0.000 0.266 269 P C -0.525 176.626 177.300 -0.248 0.000 1.195 269 P CA 0.037 62.951 63.100 -0.309 0.000 0.768 269 P CB 0.418 31.793 31.700 -0.542 0.000 0.838 270 L N 2.533 123.602 121.223 -0.256 0.000 2.421 270 L HA 0.401 4.738 4.340 -0.005 0.000 0.263 270 L C 0.503 177.255 176.870 -0.197 0.000 1.122 270 L CA 0.151 54.887 54.840 -0.172 0.000 0.804 270 L CB 1.169 43.156 42.059 -0.120 0.000 1.150 270 L HN 0.367 nan 8.230 nan 0.000 0.457 271 T N 3.493 117.972 114.554 -0.126 0.000 2.886 271 T HA 0.663 5.009 4.350 -0.005 0.000 0.292 271 T C -0.640 174.021 174.700 -0.066 0.000 1.012 271 T CA -0.452 61.582 62.100 -0.109 0.000 0.982 271 T CB 1.993 70.815 68.868 -0.077 0.000 1.018 271 T HN 0.319 nan 8.240 nan 0.000 0.451 272 L N 2.670 123.852 121.223 -0.068 0.000 2.545 272 L HA 0.619 4.956 4.340 -0.005 0.000 0.258 272 L C -0.878 176.016 176.870 0.041 0.000 0.942 272 L CA -0.870 53.961 54.840 -0.015 0.000 0.855 272 L CB 2.488 44.529 42.059 -0.031 0.000 1.374 272 L HN 0.615 nan 8.230 nan 0.000 0.411 273 R N 1.171 121.752 120.500 0.136 0.000 2.930 273 R HA 0.352 4.689 4.340 -0.005 0.000 0.257 273 R C -1.009 175.509 176.300 0.364 0.000 1.107 273 R CA -0.846 55.419 56.100 0.275 0.000 0.999 273 R CB 1.699 32.144 30.300 0.240 0.000 1.209 273 R HN 0.623 nan 8.270 nan 0.000 0.486 274 W N 2.661 124.113 121.300 0.252 0.000 2.251 274 W HA 0.042 4.699 4.660 -0.005 0.000 0.327 274 W C -1.026 175.583 176.519 0.150 0.000 1.361 274 W CA 0.163 57.637 57.345 0.216 0.000 1.234 274 W CB 0.735 30.336 29.460 0.235 0.000 1.212 274 W HN 0.574 nan 8.180 nan 0.000 0.557 275 E N 6.890 126.755 120.200 -0.558 0.000 2.149 275 E HA 0.254 4.601 4.350 -0.005 0.000 0.255 275 E C -2.145 173.662 176.600 -1.322 0.000 0.888 275 E CA -1.858 54.111 56.400 -0.719 0.000 0.742 275 E CB 0.919 30.431 29.700 -0.314 0.000 1.164 275 E HN 0.232 nan 8.360 nan 0.000 0.422 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.592 63.100 -0.847 0.000 0.800 276 P CB 0.000 31.480 31.700 -0.367 0.000 0.726