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 3cch_1_D 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 0.000 174.747 174.900 -0.256 0.000 0.946 1 G CA 0.000 45.020 45.100 -0.133 0.000 0.502 2 P HA 0.537 nan 4.420 nan 0.000 0.279 2 P C -1.054 175.959 177.300 -0.478 0.000 1.282 2 P CA 0.003 62.968 63.100 -0.226 0.000 0.788 2 P CB 0.910 32.559 31.700 -0.085 0.000 1.139 3 H N -2.117 116.914 119.070 -0.064 0.000 2.980 3 H HA 0.632 5.184 4.556 -0.006 0.000 0.367 3 H C -0.524 174.761 175.328 -0.071 0.000 1.206 3 H CA -0.468 55.515 56.048 -0.108 0.000 1.126 3 H CB 1.907 31.526 29.762 -0.238 0.000 1.838 3 H HN 0.465 nan 8.280 nan 0.000 0.552 4 S N 1.033 116.782 115.700 0.081 0.000 2.570 4 S HA 0.613 5.080 4.470 -0.005 0.000 0.270 4 S C -1.111 173.524 174.600 0.058 0.000 1.149 4 S CA -1.019 57.218 58.200 0.061 0.000 0.837 4 S CB 2.087 65.315 63.200 0.047 0.000 1.124 4 S HN 0.635 nan 8.310 nan 0.000 0.465 5 M N 1.682 121.341 119.600 0.099 0.000 2.393 5 M HA 0.675 5.152 4.480 -0.005 0.000 0.299 5 M C -1.736 174.690 176.300 0.210 0.000 1.103 5 M CA -0.290 55.099 55.300 0.148 0.000 0.910 5 M CB 1.675 34.401 32.600 0.211 0.000 1.659 5 M HN 0.783 nan 8.290 nan 0.000 0.445 6 R N 3.153 123.777 120.500 0.208 0.000 2.725 6 R HA 0.470 4.806 4.340 -0.005 0.000 0.277 6 R C -2.125 174.325 176.300 0.249 0.000 0.987 6 R CA -0.623 55.644 56.100 0.278 0.000 0.901 6 R CB 2.073 32.465 30.300 0.153 0.000 1.207 6 R HN 0.773 nan 8.270 nan 0.000 0.463 7 Y N 1.144 121.680 120.300 0.394 0.000 2.350 7 Y HA 0.448 4.995 4.550 -0.006 0.000 0.338 7 Y C -0.290 175.944 175.900 0.557 0.000 0.961 7 Y CA -0.379 57.941 58.100 0.366 0.000 1.100 7 Y CB 1.788 40.407 38.460 0.264 0.000 1.179 7 Y HN 0.399 nan 8.280 nan 0.000 0.454 8 F N 3.115 123.237 119.950 0.286 0.000 2.402 8 F HA 0.410 4.934 4.527 -0.005 0.000 0.355 8 F C -0.058 175.807 175.800 0.108 0.000 1.123 8 F CA -0.775 57.344 58.000 0.198 0.000 1.021 8 F CB 1.231 40.375 39.000 0.239 0.000 1.160 8 F HN 0.419 nan 8.300 nan 0.000 0.451 9 E N 1.855 122.173 120.200 0.197 0.000 2.212 9 E HA 0.535 4.881 4.350 -0.005 0.000 0.268 9 E C -1.086 175.470 176.600 -0.075 0.000 0.902 9 E CA -0.762 55.611 56.400 -0.044 0.000 0.779 9 E CB 2.614 32.310 29.700 -0.007 0.000 1.172 9 E HN 0.385 nan 8.360 nan 0.000 0.409 10 T N 0.923 115.296 114.554 -0.301 0.000 2.952 10 T HA 0.666 5.013 4.350 -0.005 0.000 0.305 10 T C -1.304 173.310 174.700 -0.144 0.000 1.064 10 T CA -0.766 61.281 62.100 -0.089 0.000 1.008 10 T CB 1.591 70.440 68.868 -0.032 0.000 1.078 10 T HN 0.472 nan 8.240 nan 0.000 0.459 11 A N 2.255 125.171 122.820 0.159 0.000 2.343 11 A HA 0.806 5.122 4.320 -0.005 0.000 0.308 11 A C -0.886 176.836 177.584 0.230 0.000 1.092 11 A CA -0.647 51.540 52.037 0.249 0.000 0.751 11 A CB 1.122 20.443 19.000 0.535 0.000 1.203 11 A HN 0.671 nan 8.150 nan 0.000 0.452 12 V N 2.609 122.617 119.914 0.155 0.000 2.448 12 V HA 0.597 4.714 4.120 -0.005 0.000 0.295 12 V C 0.342 176.504 176.094 0.113 0.000 1.025 12 V CA -0.321 62.049 62.300 0.116 0.000 0.859 12 V CB 1.745 33.605 31.823 0.062 0.000 0.988 12 V HN 1.056 nan 8.190 nan 0.000 0.431 13 S N 6.006 121.777 115.700 0.117 0.000 2.451 13 S HA 0.817 5.283 4.470 -0.005 0.000 0.301 13 S C -0.533 174.088 174.600 0.036 0.000 1.116 13 S CA -0.842 57.420 58.200 0.103 0.000 1.093 13 S CB 1.355 64.653 63.200 0.162 0.000 1.017 13 S HN 0.700 nan 8.310 nan 0.000 0.482 14 R N 1.702 122.215 120.500 0.022 0.000 2.795 14 R HA 0.608 4.944 4.340 -0.005 0.000 0.275 14 R C -2.939 173.358 176.300 -0.005 0.000 0.981 14 R CA -2.156 53.935 56.100 -0.015 0.000 0.917 14 R CB 1.341 31.632 30.300 -0.016 0.000 1.202 14 R HN 0.459 nan 8.270 nan 0.000 0.469 15 P HA 0.279 nan 4.420 nan 0.000 0.268 15 P C -0.364 176.936 177.300 0.001 0.000 1.204 15 P CA 0.018 63.114 63.100 -0.008 0.000 0.768 15 P CB 0.963 32.652 31.700 -0.019 0.000 0.842 16 G N 0.965 109.770 108.800 0.008 0.000 2.356 16 G HA2 -0.017 3.939 3.960 -0.005 0.000 0.288 16 G HA3 -0.017 3.939 3.960 -0.005 0.000 0.288 16 G C -0.675 174.232 174.900 0.011 0.000 1.302 16 G CA -0.844 44.260 45.100 0.008 0.000 0.887 16 G HN 0.503 nan 8.290 nan 0.000 0.521 17 L N 0.610 121.839 121.223 0.010 0.000 2.660 17 L HA 0.213 4.550 4.340 -0.005 0.000 0.238 17 L C 0.701 177.579 176.870 0.014 0.000 1.161 17 L CA 0.162 55.008 54.840 0.011 0.000 0.937 17 L CB -0.344 41.719 42.059 0.007 0.000 1.122 17 L HN 0.425 nan 8.230 nan 0.000 0.435 18 E N 0.967 121.177 120.200 0.017 0.000 2.404 18 E HA 0.063 4.410 4.350 -0.005 0.000 0.261 18 E C -0.130 176.489 176.600 0.032 0.000 1.074 18 E CA 0.110 56.523 56.400 0.022 0.000 0.917 18 E CB 0.811 30.523 29.700 0.020 0.000 0.965 18 E HN 0.097 nan 8.360 nan 0.000 0.433 19 E N 1.918 122.140 120.200 0.037 0.000 2.231 19 E HA 0.342 4.688 4.350 -0.005 0.000 0.277 19 E C -2.123 174.518 176.600 0.069 0.000 0.999 19 E CA -2.065 54.366 56.400 0.052 0.000 0.827 19 E CB 0.667 30.398 29.700 0.052 0.000 1.101 19 E HN 0.173 nan 8.360 nan 0.000 0.393 20 P HA 0.123 nan 4.420 nan 0.000 0.271 20 P C -0.232 177.147 177.300 0.132 0.000 1.216 20 P CA -0.130 63.041 63.100 0.119 0.000 0.776 20 P CB 0.556 32.352 31.700 0.161 0.000 0.881 21 R N 2.663 123.231 120.500 0.114 0.000 2.347 21 R HA 0.211 4.548 4.340 -0.005 0.000 0.304 21 R C -1.117 175.277 176.300 0.156 0.000 1.072 21 R CA -0.305 55.862 56.100 0.111 0.000 0.980 21 R CB -0.019 30.314 30.300 0.055 0.000 0.986 21 R HN 0.496 nan 8.270 nan 0.000 0.448 22 Y N 5.788 126.123 120.300 0.059 0.000 2.341 22 Y HA 0.478 5.025 4.550 -0.006 0.000 0.338 22 Y C -1.132 174.815 175.900 0.077 0.000 0.965 22 Y CA -0.815 57.300 58.100 0.024 0.000 1.108 22 Y CB 0.940 39.408 38.460 0.014 0.000 1.180 22 Y HN 0.479 nan 8.280 nan 0.000 0.458 23 I N 5.193 125.376 120.570 -0.645 0.000 2.498 23 I HA 0.376 4.542 4.170 -0.005 0.000 0.290 23 I C -0.815 174.940 176.117 -0.605 0.000 1.032 23 I CA -0.720 60.335 61.300 -0.409 0.000 1.073 23 I CB 2.111 40.001 38.000 -0.184 0.000 1.251 23 I HN 0.561 nan 8.210 nan 0.000 0.426 24 S N 5.563 121.060 115.700 -0.338 0.000 2.561 24 S HA 0.742 5.209 4.470 -0.005 0.000 0.303 24 S C -1.063 173.556 174.600 0.032 0.000 1.110 24 S CA -0.461 57.640 58.200 -0.166 0.000 1.034 24 S CB 1.331 64.485 63.200 -0.078 0.000 1.010 24 S HN 0.307 nan 8.310 nan 0.000 0.482 25 V N 4.074 124.020 119.914 0.055 0.000 2.487 25 V HA 0.736 4.852 4.120 -0.005 0.000 0.298 25 V C 0.862 176.734 176.094 -0.369 0.000 1.028 25 V CA -0.610 61.598 62.300 -0.153 0.000 0.860 25 V CB 1.519 33.216 31.823 -0.210 0.000 0.991 25 V HN 0.959 nan 8.190 nan 0.000 0.427 26 G N 2.939 111.333 108.800 -0.678 0.000 2.389 26 G HA2 0.642 4.599 3.960 -0.005 0.000 0.317 26 G HA3 0.642 4.599 3.960 -0.005 0.000 0.317 26 G C -1.588 172.901 174.900 -0.684 0.000 1.137 26 G CA -0.279 44.205 45.100 -1.027 0.000 0.870 26 G HN 0.533 nan 8.290 nan 0.000 0.496 27 Y N 0.187 120.496 120.300 0.015 0.000 2.421 27 Y HA 0.482 5.029 4.550 -0.005 0.000 0.339 27 Y C -0.213 175.720 175.900 0.054 0.000 0.996 27 Y CA -0.842 57.325 58.100 0.113 0.000 1.046 27 Y CB 2.829 41.189 38.460 -0.167 0.000 1.226 27 Y HN 0.380 nan 8.280 nan 0.000 0.445 28 V N 2.867 122.855 119.914 0.124 0.000 2.540 28 V HA 0.251 4.368 4.120 -0.005 0.000 0.302 28 V C -0.649 175.495 176.094 0.084 0.000 1.035 28 V CA -1.130 61.140 62.300 -0.050 0.000 0.873 28 V CB 1.622 33.276 31.823 -0.281 0.000 0.992 28 V HN 0.879 nan 8.190 nan 0.000 0.428 29 D N 4.508 124.945 120.400 0.062 0.000 2.706 29 D HA -0.208 4.429 4.640 -0.005 0.000 0.230 29 D C 0.876 177.224 176.300 0.079 0.000 1.184 29 D CA 1.232 55.274 54.000 0.070 0.000 0.628 29 D CB -0.856 40.003 40.800 0.099 0.000 1.019 29 D HN 0.825 nan 8.370 nan 0.000 0.415 30 N N -2.386 116.346 118.700 0.053 0.000 2.828 30 N HA -0.267 4.470 4.740 -0.005 0.000 0.248 30 N C 0.155 175.771 175.510 0.176 0.000 1.044 30 N CA 1.454 54.505 53.050 0.001 0.000 0.851 30 N CB -0.715 37.732 38.487 -0.067 0.000 1.136 30 N HN 0.490 nan 8.380 nan 0.000 0.572 31 K N 2.056 122.638 120.400 0.303 0.000 2.307 31 K HA 0.266 4.583 4.320 -0.005 0.000 0.263 31 K C -0.256 176.564 176.600 0.367 0.000 0.973 31 K CA -0.539 55.960 56.287 0.353 0.000 0.846 31 K CB 1.046 33.743 32.500 0.330 0.000 1.100 31 K HN 0.156 nan 8.250 nan 0.000 0.438 32 E N 4.374 124.740 120.200 0.277 0.000 2.493 32 E HA -0.082 4.264 4.350 -0.005 0.000 0.255 32 E C -0.275 176.310 176.600 -0.025 0.000 0.999 32 E CA 0.206 56.533 56.400 -0.122 0.000 0.934 32 E CB 0.246 29.832 29.700 -0.189 0.000 0.940 32 E HN 0.667 nan 8.360 nan 0.000 0.473 33 F N 4.195 123.957 119.950 -0.313 0.000 2.778 33 F HA 0.246 4.770 4.527 -0.006 0.000 0.314 33 F C -0.359 175.263 175.800 -0.297 0.000 1.073 33 F CA 0.018 57.816 58.000 -0.336 0.000 1.218 33 F CB 0.215 38.993 39.000 -0.370 0.000 1.037 33 F HN 0.173 nan 8.300 nan 0.000 0.594 34 V N -0.400 118.956 119.914 -0.929 0.000 3.159 34 V HA 0.773 4.890 4.120 -0.005 0.000 0.308 34 V C -1.094 174.863 176.094 -0.229 0.000 1.190 34 V CA -1.137 60.857 62.300 -0.511 0.000 1.037 34 V CB 1.946 33.414 31.823 -0.592 0.000 1.060 34 V HN 0.518 nan 8.190 nan 0.000 0.437 35 R N 1.768 122.325 120.500 0.095 0.000 2.604 35 R HA 0.672 5.009 4.340 -0.005 0.000 0.261 35 R C -2.678 173.634 176.300 0.020 0.000 1.080 35 R CA -0.504 55.623 56.100 0.045 0.000 0.917 35 R CB 2.206 32.450 30.300 -0.092 0.000 1.252 35 R HN 1.055 nan 8.270 nan 0.000 0.456 36 F N 3.654 123.391 119.950 -0.355 0.000 2.557 36 F HA 0.497 5.021 4.527 -0.004 0.000 0.316 36 F C -1.702 173.921 175.800 -0.295 0.000 1.141 36 F CA -0.782 56.928 58.000 -0.484 0.000 0.922 36 F CB 1.939 40.304 39.000 -1.059 0.000 1.194 36 F HN 0.514 nan 8.300 nan 0.000 0.443 37 D N 2.856 122.883 120.400 -0.621 0.000 2.787 37 D HA 0.207 4.844 4.640 -0.005 0.000 0.246 37 D C 0.282 176.257 176.300 -0.540 0.000 1.150 37 D CA -0.092 53.690 54.000 -0.362 0.000 0.864 37 D CB 2.367 43.024 40.800 -0.238 0.000 1.481 37 D HN 0.545 nan 8.370 nan 0.000 0.509 38 S N 2.141 117.740 115.700 -0.168 0.000 2.561 38 S HA -0.029 4.437 4.470 -0.005 0.000 0.225 38 S C 0.501 175.046 174.600 -0.091 0.000 0.977 38 S CA 0.256 58.415 58.200 -0.069 0.000 0.926 38 S CB 0.122 63.464 63.200 0.237 0.000 0.769 38 S HN 0.314 nan 8.310 nan 0.000 0.533 39 D N 1.944 122.278 120.400 -0.110 0.000 2.491 39 D HA 0.514 5.151 4.640 -0.005 0.000 0.228 39 D C 0.148 176.379 176.300 -0.115 0.000 1.183 39 D CA -0.016 53.935 54.000 -0.082 0.000 0.827 39 D CB 0.675 41.445 40.800 -0.050 0.000 0.989 39 D HN 0.545 nan 8.370 nan 0.000 0.494 40 A N 0.268 122.982 122.820 -0.176 0.000 2.310 40 A HA 0.369 4.686 4.320 -0.005 0.000 0.299 40 A C 1.176 178.679 177.584 -0.135 0.000 1.147 40 A CA -0.475 51.456 52.037 -0.178 0.000 0.818 40 A CB 0.852 19.694 19.000 -0.264 0.000 1.096 40 A HN -0.021 nan 8.150 nan 0.000 0.495 41 E N 1.339 121.474 120.200 -0.108 0.000 2.154 41 E HA -0.261 4.085 4.350 -0.005 0.000 0.240 41 E C 0.523 177.070 176.600 -0.089 0.000 1.059 41 E CA 2.460 58.809 56.400 -0.085 0.000 0.954 41 E CB -0.174 29.477 29.700 -0.081 0.000 0.842 41 E HN 0.698 nan 8.360 nan 0.000 0.508 42 N N 0.646 119.283 118.700 -0.105 0.000 2.816 42 N HA 0.218 4.955 4.740 -0.005 0.000 0.236 42 N C -2.818 172.606 175.510 -0.144 0.000 1.076 42 N CA -2.092 50.901 53.050 -0.096 0.000 0.902 42 N CB 0.783 39.225 38.487 -0.073 0.000 1.149 42 N HN -0.144 nan 8.380 nan 0.000 0.506 43 P HA -0.014 nan 4.420 nan 0.000 0.253 43 P C -0.631 176.519 177.300 -0.250 0.000 1.170 43 P CA 0.570 63.458 63.100 -0.353 0.000 0.806 43 P CB 0.024 31.587 31.700 -0.230 0.000 0.775 44 R N 2.060 122.368 120.500 -0.320 0.000 2.716 44 R HA 0.377 4.714 4.340 -0.005 0.000 0.271 44 R C -1.419 174.928 176.300 0.078 0.000 1.028 44 R CA -0.954 55.163 56.100 0.028 0.000 0.883 44 R CB 0.519 30.852 30.300 0.056 0.000 1.250 44 R HN -0.010 nan 8.270 nan 0.000 0.465 45 Y N 1.730 122.231 120.300 0.335 0.000 2.537 45 Y HA 0.165 4.711 4.550 -0.006 0.000 0.339 45 Y C 0.031 176.012 175.900 0.135 0.000 1.066 45 Y CA 0.530 58.828 58.100 0.330 0.000 1.357 45 Y CB 0.838 39.570 38.460 0.453 0.000 1.175 45 Y HN 0.353 nan 8.280 nan 0.000 0.525 46 E N 6.551 126.832 120.200 0.134 0.000 2.179 46 E HA 0.308 4.655 4.350 -0.005 0.000 0.275 46 E C -2.549 173.978 176.600 -0.121 0.000 0.945 46 E CA -2.326 53.969 56.400 -0.175 0.000 0.792 46 E CB 1.117 30.715 29.700 -0.171 0.000 1.125 46 E HN 0.327 nan 8.360 nan 0.000 0.397 47 P HA 0.099 nan 4.420 nan 0.000 0.269 47 P C 0.235 177.441 177.300 -0.157 0.000 1.215 47 P CA -0.090 62.945 63.100 -0.108 0.000 0.780 47 P CB 0.961 32.576 31.700 -0.142 0.000 0.898 48 R N 0.015 120.407 120.500 -0.180 0.000 2.556 48 R HA 0.375 4.711 4.340 -0.005 0.000 0.276 48 R C 0.384 176.581 176.300 -0.172 0.000 0.931 48 R CA -0.069 55.932 56.100 -0.164 0.000 1.061 48 R CB 0.189 30.390 30.300 -0.165 0.000 1.432 48 R HN 0.512 nan 8.270 nan 0.000 0.547 49 A N 1.887 124.535 122.820 -0.288 0.000 2.337 49 A HA 0.625 4.941 4.320 -0.005 0.000 0.329 49 A C -1.988 175.359 177.584 -0.395 0.000 1.146 49 A CA -1.472 50.341 52.037 -0.373 0.000 0.800 49 A CB 1.554 20.142 19.000 -0.687 0.000 1.220 49 A HN -0.189 nan 8.150 nan 0.000 0.472 50 P HA -0.165 nan 4.420 nan 0.000 0.216 50 P C 1.287 178.571 177.300 -0.027 0.000 1.150 50 P CA 1.595 64.658 63.100 -0.061 0.000 0.843 50 P CB -0.068 31.661 31.700 0.048 0.000 0.787 51 W N -2.283 119.059 121.300 0.069 0.000 2.721 51 W HA 0.065 4.723 4.660 -0.005 0.000 0.245 51 W C 0.825 177.404 176.519 0.100 0.000 1.276 51 W CA 0.429 57.820 57.345 0.075 0.000 1.342 51 W CB -1.494 28.005 29.460 0.066 0.000 1.135 51 W HN -0.046 nan 8.180 nan 0.000 0.654 52 M N 1.383 120.833 119.600 -0.249 0.000 2.618 52 M HA -0.033 4.444 4.480 -0.005 0.000 0.240 52 M C 1.562 177.952 176.300 0.150 0.000 1.123 52 M CA 0.818 56.059 55.300 -0.099 0.000 1.060 52 M CB -0.477 31.977 32.600 -0.242 0.000 1.535 52 M HN -0.034 nan 8.290 nan 0.000 0.507 53 E N 0.557 120.822 120.200 0.109 0.000 2.110 53 E HA -0.190 4.157 4.350 -0.005 0.000 0.193 53 E C 1.739 178.452 176.600 0.189 0.000 0.988 53 E CA 0.908 57.392 56.400 0.140 0.000 0.804 53 E CB -0.394 29.351 29.700 0.075 0.000 0.745 53 E HN 0.582 nan 8.360 nan 0.000 0.458 54 Q N 0.582 120.484 119.800 0.170 0.000 2.197 54 Q HA -0.186 4.151 4.340 -0.005 0.000 0.211 54 Q C 0.422 176.507 176.000 0.141 0.000 0.993 54 Q CA 1.021 56.919 55.803 0.158 0.000 0.883 54 Q CB -0.143 28.703 28.738 0.180 0.000 0.916 54 Q HN 0.145 nan 8.270 nan 0.000 0.418 55 E N -0.083 120.183 120.200 0.109 0.000 2.376 55 E HA 0.163 4.510 4.350 -0.005 0.000 0.266 55 E C -0.179 176.546 176.600 0.208 0.000 1.009 55 E CA 0.161 56.552 56.400 -0.014 0.000 0.902 55 E CB 0.859 30.220 29.700 -0.565 0.000 0.972 55 E HN 0.267 nan 8.360 nan 0.000 0.439 56 G N 3.704 112.612 108.800 0.180 0.000 2.563 56 G HA2 0.183 4.140 3.960 -0.005 0.000 0.283 56 G HA3 0.183 4.140 3.960 -0.005 0.000 0.283 56 G C -1.645 173.493 174.900 0.396 0.000 1.309 56 G CA -0.968 44.291 45.100 0.266 0.000 1.022 56 G HN 0.477 nan 8.290 nan 0.000 0.501 57 P HA 0.001 nan 4.420 nan 0.000 0.221 57 P C 1.383 178.887 177.300 0.339 0.000 1.150 57 P CA 0.894 64.260 63.100 0.443 0.000 0.800 57 P CB 0.328 32.177 31.700 0.248 0.000 0.787 58 E N -1.318 119.018 120.200 0.226 0.000 2.077 58 E HA -0.234 4.113 4.350 -0.005 0.000 0.193 58 E C 1.884 178.549 176.600 0.109 0.000 0.989 58 E CA 0.825 57.318 56.400 0.154 0.000 0.800 58 E CB -0.508 29.271 29.700 0.132 0.000 0.746 58 E HN 0.185 nan 8.360 nan 0.000 0.452 59 Y N -0.238 120.015 120.300 -0.078 0.000 2.081 59 Y HA -0.296 4.251 4.550 -0.006 0.000 0.280 59 Y C 1.649 177.356 175.900 -0.322 0.000 1.163 59 Y CA 2.305 60.225 58.100 -0.299 0.000 1.135 59 Y CB -0.526 37.609 38.460 -0.540 0.000 0.970 59 Y HN 0.145 nan 8.280 nan 0.000 0.498 60 W N 0.711 122.135 121.300 0.207 0.000 2.402 60 W HA -0.114 4.545 4.660 -0.003 0.000 0.286 60 W C 2.297 178.851 176.519 0.058 0.000 1.221 60 W CA 0.823 58.248 57.345 0.132 0.000 1.257 60 W CB -0.268 29.301 29.460 0.182 0.000 1.120 60 W HN 0.042 nan 8.180 nan 0.000 0.551 61 E N 0.812 121.149 120.200 0.229 0.000 2.023 61 E HA -0.195 4.152 4.350 -0.005 0.000 0.196 61 E C 1.996 178.623 176.600 0.046 0.000 1.003 61 E CA 1.371 57.852 56.400 0.135 0.000 0.809 61 E CB -0.647 29.116 29.700 0.105 0.000 0.755 61 E HN 0.233 nan 8.360 nan 0.000 0.449 62 R N 0.829 121.300 120.500 -0.048 0.000 2.094 62 R HA -0.149 4.188 4.340 -0.005 0.000 0.239 62 R C 2.321 178.518 176.300 -0.171 0.000 1.137 62 R CA 1.557 57.579 56.100 -0.129 0.000 0.943 62 R CB -0.197 29.970 30.300 -0.223 0.000 0.850 62 R HN 0.150 nan 8.270 nan 0.000 0.433 63 E N -0.698 119.333 120.200 -0.282 0.000 2.072 63 E HA -0.156 4.191 4.350 -0.005 0.000 0.191 63 E C 2.055 178.744 176.600 0.149 0.000 0.985 63 E CA 1.791 58.022 56.400 -0.282 0.000 0.801 63 E CB -0.576 28.718 29.700 -0.677 0.000 0.750 63 E HN 0.422 nan 8.360 nan 0.000 0.452 64 T N -0.226 114.500 114.554 0.285 0.000 2.867 64 T HA -0.165 4.182 4.350 -0.005 0.000 0.268 64 T C 1.874 176.646 174.700 0.119 0.000 1.057 64 T CA 1.413 63.713 62.100 0.333 0.000 1.136 64 T CB 0.151 69.256 68.868 0.395 0.000 0.874 64 T HN -0.111 nan 8.240 nan 0.000 0.466 65 Q N 1.243 121.082 119.800 0.065 0.000 2.016 65 Q HA 0.061 4.397 4.340 -0.005 0.000 0.200 65 Q C 2.316 178.289 176.000 -0.045 0.000 0.978 65 Q CA 1.785 57.595 55.803 0.012 0.000 0.833 65 Q CB -0.454 28.288 28.738 0.006 0.000 0.895 65 Q HN 0.589 nan 8.270 nan 0.000 0.427 66 K N -0.711 119.648 120.400 -0.068 0.000 2.089 66 K HA -0.229 4.088 4.320 -0.005 0.000 0.210 66 K C 1.819 178.333 176.600 -0.143 0.000 1.048 66 K CA 1.421 57.642 56.287 -0.109 0.000 0.926 66 K CB -0.290 32.116 32.500 -0.156 0.000 0.714 66 K HN 0.269 nan 8.250 nan 0.000 0.448 67 A N 1.416 124.138 122.820 -0.163 0.000 1.933 67 A HA -0.172 4.144 4.320 -0.005 0.000 0.218 67 A C 1.844 179.103 177.584 -0.542 0.000 1.175 67 A CA 1.499 53.262 52.037 -0.456 0.000 0.628 67 A CB -0.289 18.104 19.000 -1.011 0.000 0.814 67 A HN 0.220 nan 8.150 nan 0.000 0.444 68 K N -0.620 119.601 120.400 -0.299 0.000 2.097 68 K HA -0.102 4.214 4.320 -0.005 0.000 0.206 68 K C 2.130 178.633 176.600 -0.161 0.000 1.049 68 K CA 1.202 57.385 56.287 -0.174 0.000 0.933 68 K CB -0.688 31.792 32.500 -0.034 0.000 0.717 68 K HN 0.475 nan 8.250 nan 0.000 0.442 69 G N 1.646 110.368 108.800 -0.129 0.000 2.421 69 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.216 69 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.216 69 G C 1.514 176.384 174.900 -0.049 0.000 1.171 69 G CA 0.298 45.359 45.100 -0.064 0.000 0.775 69 G HN 0.204 nan 8.290 nan 0.000 0.543 70 Q N 0.217 119.923 119.800 -0.157 0.000 2.096 70 Q HA -0.129 4.208 4.340 -0.005 0.000 0.204 70 Q C 2.350 178.239 176.000 -0.185 0.000 0.982 70 Q CA 1.567 57.305 55.803 -0.107 0.000 0.850 70 Q CB -0.442 28.171 28.738 -0.209 0.000 0.901 70 Q HN 0.758 nan 8.270 nan 0.000 0.422 71 E N 0.035 119.839 120.200 -0.660 0.000 2.097 71 E HA -0.238 4.109 4.350 -0.005 0.000 0.196 71 E C 1.935 178.504 176.600 -0.052 0.000 1.000 71 E CA 1.091 57.151 56.400 -0.568 0.000 0.804 71 E CB 0.257 29.702 29.700 -0.425 0.000 0.740 71 E HN 0.194 nan 8.360 nan 0.000 0.454 72 Q N -0.159 119.643 119.800 0.003 0.000 2.020 72 Q HA -0.196 4.140 4.340 -0.005 0.000 0.202 72 Q C 1.740 177.831 176.000 0.151 0.000 0.982 72 Q CA 1.699 57.545 55.803 0.072 0.000 0.838 72 Q CB -0.987 27.779 28.738 0.047 0.000 0.899 72 Q HN 0.505 nan 8.270 nan 0.000 0.423 73 W N 0.377 121.694 121.300 0.028 0.000 2.290 73 W HA -0.281 4.376 4.660 -0.006 0.000 0.318 73 W C 1.861 178.422 176.519 0.070 0.000 1.248 73 W CA 1.733 59.106 57.345 0.047 0.000 1.263 73 W CB -0.471 29.033 29.460 0.074 0.000 1.147 73 W HN 0.118 nan 8.180 nan 0.000 0.494 74 F N -0.122 120.088 119.950 0.433 0.000 2.293 74 F HA -0.089 4.435 4.527 -0.005 0.000 0.300 74 F C 2.664 178.533 175.800 0.115 0.000 1.086 74 F CA 1.997 60.219 58.000 0.370 0.000 1.375 74 F CB -0.832 38.428 39.000 0.434 0.000 1.045 74 F HN -0.156 nan 8.300 nan 0.000 0.516 75 R N -0.015 120.617 120.500 0.220 0.000 2.062 75 R HA -0.086 4.251 4.340 -0.005 0.000 0.229 75 R C 2.116 178.400 176.300 -0.027 0.000 1.128 75 R CA 1.352 57.514 56.100 0.103 0.000 0.960 75 R CB -0.434 29.916 30.300 0.083 0.000 0.855 75 R HN 0.129 nan 8.270 nan 0.000 0.432 76 V N 0.558 120.409 119.914 -0.106 0.000 2.261 76 V HA -0.237 3.879 4.120 -0.005 0.000 0.246 76 V C 2.271 178.169 176.094 -0.328 0.000 1.047 76 V CA 2.120 64.293 62.300 -0.211 0.000 1.015 76 V CB -0.539 31.129 31.823 -0.257 0.000 0.642 76 V HN 0.372 nan 8.190 nan 0.000 0.446 77 S N 0.190 115.589 115.700 -0.502 0.000 2.372 77 S HA -0.249 4.218 4.470 -0.005 0.000 0.227 77 S C 1.917 176.277 174.600 -0.400 0.000 1.044 77 S CA 1.794 59.636 58.200 -0.596 0.000 1.050 77 S CB -0.561 62.112 63.200 -0.878 0.000 0.901 77 S HN 0.341 nan 8.310 nan 0.000 0.447 78 L N 1.470 122.566 121.223 -0.212 0.000 2.127 78 L HA -0.025 4.312 4.340 -0.005 0.000 0.211 78 L C 2.338 179.105 176.870 -0.172 0.000 1.089 78 L CA 1.601 56.378 54.840 -0.104 0.000 0.757 78 L CB -0.836 41.266 42.059 0.072 0.000 0.899 78 L HN 0.219 nan 8.230 nan 0.000 0.434 79 R N -0.911 119.473 120.500 -0.193 0.000 2.057 79 R HA -0.111 4.226 4.340 -0.005 0.000 0.229 79 R C 2.010 178.112 176.300 -0.329 0.000 1.136 79 R CA 1.170 57.151 56.100 -0.197 0.000 0.952 79 R CB -0.054 30.157 30.300 -0.149 0.000 0.848 79 R HN 0.397 nan 8.270 nan 0.000 0.430 80 N N 1.103 119.534 118.700 -0.448 0.000 2.069 80 N HA -0.244 4.493 4.740 -0.005 0.000 0.196 80 N C 1.824 176.673 175.510 -1.101 0.000 1.024 80 N CA 1.454 54.040 53.050 -0.774 0.000 0.869 80 N CB -0.550 37.463 38.487 -0.790 0.000 1.035 80 N HN 0.228 nan 8.380 nan 0.000 0.434 81 L N -0.178 120.549 121.223 -0.826 0.000 2.079 81 L HA -0.157 4.179 4.340 -0.005 0.000 0.210 81 L C 2.163 178.805 176.870 -0.379 0.000 1.081 81 L CA 0.561 54.986 54.840 -0.691 0.000 0.752 81 L CB -0.353 41.137 42.059 -0.948 0.000 0.896 81 L HN 0.134 nan 8.230 nan 0.000 0.433 82 L N -0.093 120.935 121.223 -0.324 0.000 2.046 82 L HA -0.093 4.243 4.340 -0.005 0.000 0.208 82 L C 2.401 179.198 176.870 -0.121 0.000 1.077 82 L CA 2.050 56.784 54.840 -0.176 0.000 0.747 82 L CB -1.275 40.698 42.059 -0.143 0.000 0.896 82 L HN 0.176 nan 8.230 nan 0.000 0.432 83 G N -1.561 107.111 108.800 -0.214 0.000 2.552 83 G HA2 -0.326 3.631 3.960 -0.005 0.000 0.216 83 G HA3 -0.326 3.631 3.960 -0.005 0.000 0.216 83 G C 1.400 176.271 174.900 -0.047 0.000 1.240 83 G CA 0.965 45.977 45.100 -0.146 0.000 0.796 83 G HN 0.345 nan 8.290 nan 0.000 0.568 84 Y N 0.093 120.292 120.300 -0.168 0.000 2.132 84 Y HA -0.177 4.370 4.550 -0.005 0.000 0.280 84 Y C 2.349 178.038 175.900 -0.351 0.000 1.193 84 Y CA 0.745 58.675 58.100 -0.284 0.000 1.157 84 Y CB -1.113 37.116 38.460 -0.385 0.000 0.966 84 Y HN 0.357 nan 8.280 nan 0.000 0.511 85 Y N -0.369 119.959 120.300 0.047 0.000 2.468 85 Y HA 0.137 4.683 4.550 -0.005 0.000 0.268 85 Y C 1.032 176.949 175.900 0.028 0.000 1.177 85 Y CA -0.024 58.104 58.100 0.047 0.000 1.265 85 Y CB -0.364 38.140 38.460 0.074 0.000 1.103 85 Y HN 0.201 nan 8.280 nan 0.000 0.522 86 N N 1.708 120.470 118.700 0.104 0.000 2.738 86 N HA -0.240 4.497 4.740 -0.005 0.000 0.249 86 N C -0.882 174.679 175.510 0.085 0.000 1.047 86 N CA 0.077 53.167 53.050 0.068 0.000 0.707 86 N CB -0.643 37.878 38.487 0.057 0.000 0.937 86 N HN 0.523 nan 8.380 nan 0.000 0.545 87 Q N 0.516 120.364 119.800 0.080 0.000 2.241 87 Q HA 0.406 4.743 4.340 -0.005 0.000 0.254 87 Q C -0.525 175.515 176.000 0.066 0.000 0.917 87 Q CA -0.397 55.453 55.803 0.078 0.000 0.919 87 Q CB 1.635 30.393 28.738 0.034 0.000 1.237 87 Q HN 0.173 nan 8.270 nan 0.000 0.434 88 S N 1.348 117.097 115.700 0.083 0.000 2.541 88 S HA 0.494 4.960 4.470 -0.005 0.000 0.283 88 S C -0.236 174.419 174.600 0.092 0.000 1.196 88 S CA -0.739 57.501 58.200 0.067 0.000 1.062 88 S CB 1.286 64.516 63.200 0.050 0.000 1.009 88 S HN 0.756 nan 8.310 nan 0.000 0.502 89 A N 1.727 124.589 122.820 0.071 0.000 2.641 89 A HA 0.355 4.672 4.320 -0.005 0.000 0.228 89 A C 1.468 179.090 177.584 0.063 0.000 1.049 89 A CA 0.760 52.840 52.037 0.071 0.000 0.779 89 A CB -0.914 18.110 19.000 0.040 0.000 0.947 89 A HN 2.059 nan 8.150 nan 0.000 0.498 90 G N 0.573 109.403 108.800 0.051 0.000 2.131 90 G HA2 0.189 4.146 3.960 -0.005 0.000 0.223 90 G HA3 0.189 4.146 3.960 -0.005 0.000 0.223 90 G C 0.747 175.630 174.900 -0.028 0.000 0.990 90 G CA 0.417 45.525 45.100 0.013 0.000 0.671 90 G HN 2.145 nan 8.290 nan 0.000 0.521 91 G N -0.666 108.103 108.800 -0.052 0.000 2.461 91 G HA2 0.596 4.553 3.960 -0.005 0.000 0.329 91 G HA3 0.596 4.553 3.960 -0.005 0.000 0.329 91 G C -0.148 174.413 174.900 -0.566 0.000 1.170 91 G CA 0.442 45.347 45.100 -0.324 0.000 0.935 91 G HN 0.784 nan 8.290 nan 0.000 0.492 92 S N 0.357 115.711 115.700 -0.577 0.000 2.422 92 S HA 0.480 4.947 4.470 -0.005 0.000 0.298 92 S C -0.733 173.518 174.600 -0.582 0.000 1.118 92 S CA -0.678 57.255 58.200 -0.446 0.000 1.083 92 S CB -0.156 62.916 63.200 -0.212 0.000 0.971 92 S HN 0.522 nan 8.310 nan 0.000 0.478 93 H N 1.693 120.741 119.070 -0.038 0.000 2.690 93 H HA 0.553 5.106 4.556 -0.005 0.000 0.368 93 H C 0.089 175.387 175.328 -0.051 0.000 1.150 93 H CA -0.606 55.386 56.048 -0.093 0.000 1.174 93 H CB 1.790 31.551 29.762 -0.002 0.000 1.684 93 H HN 0.594 nan 8.280 nan 0.000 0.538 94 T N 0.334 114.885 114.554 -0.005 0.000 2.893 94 T HA 0.518 4.864 4.350 -0.005 0.000 0.293 94 T C -1.190 173.597 174.700 0.145 0.000 1.027 94 T CA -0.868 61.275 62.100 0.072 0.000 0.988 94 T CB 1.478 70.364 68.868 0.030 0.000 1.043 94 T HN 0.281 nan 8.240 nan 0.000 0.461 95 L N 2.681 124.088 121.223 0.305 0.000 2.381 95 L HA 0.656 4.993 4.340 -0.005 0.000 0.274 95 L C -0.772 176.397 176.870 0.498 0.000 0.988 95 L CA -0.152 54.944 54.840 0.428 0.000 0.824 95 L CB 1.894 44.240 42.059 0.478 0.000 1.263 95 L HN 0.900 nan 8.230 nan 0.000 0.410 96 Q N 3.460 123.513 119.800 0.421 0.000 2.399 96 Q HA 0.651 4.988 4.340 -0.005 0.000 0.276 96 Q C -1.552 174.637 176.000 0.315 0.000 1.098 96 Q CA -0.730 55.278 55.803 0.341 0.000 0.827 96 Q CB 2.796 31.619 28.738 0.141 0.000 1.386 96 Q HN 0.661 nan 8.270 nan 0.000 0.443 97 Q N 1.760 121.670 119.800 0.184 0.000 2.309 97 Q HA 0.568 4.904 4.340 -0.005 0.000 0.273 97 Q C -1.853 174.078 176.000 -0.115 0.000 1.040 97 Q CA -0.392 55.361 55.803 -0.085 0.000 0.834 97 Q CB 1.920 30.640 28.738 -0.030 0.000 1.345 97 Q HN 0.650 nan 8.270 nan 0.000 0.414 98 M N 2.331 121.809 119.600 -0.204 0.000 2.395 98 M HA 0.551 5.028 4.480 -0.005 0.000 0.307 98 M C -1.078 175.239 176.300 0.029 0.000 1.091 98 M CA -0.626 54.619 55.300 -0.091 0.000 0.919 98 M CB 2.447 34.873 32.600 -0.292 0.000 1.662 98 M HN 0.792 nan 8.290 nan 0.000 0.440 99 S N 1.343 117.172 115.700 0.215 0.000 2.570 99 S HA 1.039 5.505 4.470 -0.005 0.000 0.270 99 S C -0.594 174.239 174.600 0.388 0.000 1.149 99 S CA -0.124 58.229 58.200 0.255 0.000 0.837 99 S CB 2.493 65.804 63.200 0.185 0.000 1.124 99 S HN 1.202 nan 8.310 nan 0.000 0.465 100 G N -0.374 108.661 108.800 0.391 0.000 2.356 100 G HA2 0.402 4.359 3.960 -0.005 0.000 0.266 100 G HA3 0.402 4.359 3.960 -0.005 0.000 0.266 100 G C -1.653 173.431 174.900 0.306 0.000 1.312 100 G CA 0.011 45.330 45.100 0.366 0.000 0.922 100 G HN 1.323 nan 8.290 nan 0.000 0.480 101 c N 0.441 119.193 118.600 0.253 0.000 2.609 101 c HA 0.770 5.336 4.570 -0.005 0.000 0.313 101 c C -1.435 172.759 174.090 0.172 0.000 1.175 101 c CA -0.762 55.662 56.329 0.157 0.000 1.434 101 c CB 1.463 44.015 42.510 0.069 0.000 2.005 101 c HN 0.644 nan 8.230 nan 0.000 0.471 102 D N 2.831 123.324 120.400 0.154 0.000 2.375 102 D HA 0.658 5.295 4.640 -0.005 0.000 0.247 102 D C -0.800 175.538 176.300 0.064 0.000 1.061 102 D CA -0.048 54.026 54.000 0.124 0.000 0.834 102 D CB 1.476 42.381 40.800 0.174 0.000 1.247 102 D HN 0.362 nan 8.370 nan 0.000 0.489 103 L N 1.199 122.457 121.223 0.059 0.000 2.346 103 L HA 0.618 4.955 4.340 -0.005 0.000 0.276 103 L C 1.251 178.176 176.870 0.091 0.000 1.006 103 L CA -1.096 53.789 54.840 0.075 0.000 0.817 103 L CB 1.931 44.027 42.059 0.061 0.000 1.272 103 L HN 0.311 nan 8.230 nan 0.000 0.421 104 G N 0.392 109.255 108.800 0.106 0.000 2.631 104 G HA2 0.139 4.096 3.960 -0.005 0.000 0.271 104 G HA3 0.139 4.096 3.960 -0.005 0.000 0.271 104 G C 0.830 175.839 174.900 0.181 0.000 1.302 104 G CA 0.011 45.171 45.100 0.100 0.000 1.002 104 G HN 0.748 nan 8.290 nan 0.000 0.519 105 S N -0.949 114.848 115.700 0.161 0.000 2.660 105 S HA -0.020 4.446 4.470 -0.005 0.000 0.223 105 S C 0.912 175.718 174.600 0.343 0.000 0.963 105 S CA 0.858 59.218 58.200 0.267 0.000 0.932 105 S CB 0.058 63.342 63.200 0.140 0.000 0.775 105 S HN 0.661 nan 8.310 nan 0.000 0.531 106 D N -0.984 119.587 120.400 0.286 0.000 2.363 106 D HA 0.017 4.654 4.640 -0.005 0.000 0.214 106 D C -0.097 176.416 176.300 0.355 0.000 1.093 106 D CA -0.578 53.544 54.000 0.203 0.000 0.837 106 D CB -0.748 40.116 40.800 0.106 0.000 0.948 106 D HN 0.326 nan 8.370 nan 0.000 0.507 107 W N 0.232 121.588 121.300 0.093 0.000 3.904 107 W HA -0.250 4.407 4.660 -0.006 0.000 0.312 107 W C 0.184 176.837 176.519 0.224 0.000 1.159 107 W CA -0.360 57.086 57.345 0.167 0.000 0.704 107 W CB -2.387 27.074 29.460 0.000 0.000 2.209 107 W HN 0.079 nan 8.180 nan 0.000 1.468 108 R N 1.422 122.110 120.500 0.313 0.000 2.357 108 R HA 0.540 4.877 4.340 -0.005 0.000 0.296 108 R C 0.093 176.469 176.300 0.128 0.000 1.052 108 R CA -0.788 55.427 56.100 0.192 0.000 0.988 108 R CB 0.407 30.781 30.300 0.123 0.000 1.025 108 R HN 0.027 nan 8.270 nan 0.000 0.469 109 L N 4.569 125.837 121.223 0.075 0.000 2.525 109 L HA 0.032 4.368 4.340 -0.005 0.000 0.278 109 L C -0.030 176.853 176.870 0.021 0.000 1.218 109 L CA 0.590 55.445 54.840 0.024 0.000 0.878 109 L CB 0.449 42.500 42.059 -0.015 0.000 1.127 109 L HN 0.796 nan 8.230 nan 0.000 0.492 110 L N 4.340 125.572 121.223 0.015 0.000 2.577 110 L HA 0.454 4.790 4.340 -0.005 0.000 0.225 110 L C 0.335 177.188 176.870 -0.030 0.000 1.053 110 L CA 0.599 55.443 54.840 0.007 0.000 0.866 110 L CB -0.266 41.810 42.059 0.029 0.000 1.132 110 L HN 0.836 nan 8.230 nan 0.000 0.486 111 R N -1.218 119.253 120.500 -0.049 0.000 3.737 111 R HA 0.431 4.768 4.340 -0.005 0.000 0.240 111 R C -1.010 175.196 176.300 -0.157 0.000 1.044 111 R CA 0.151 56.164 56.100 -0.145 0.000 1.164 111 R CB 0.359 30.532 30.300 -0.211 0.000 1.244 111 R HN 0.129 nan 8.270 nan 0.000 0.537 112 G N 2.287 110.967 108.800 -0.200 0.000 2.434 112 G HA2 0.616 4.573 3.960 -0.005 0.000 0.330 112 G HA3 0.616 4.573 3.960 -0.005 0.000 0.330 112 G C -1.562 173.183 174.900 -0.259 0.000 1.155 112 G CA -0.218 44.815 45.100 -0.112 0.000 0.917 112 G HN 0.358 nan 8.290 nan 0.000 0.493 113 Y N -0.114 120.217 120.300 0.051 0.000 2.462 113 Y HA 0.635 5.182 4.550 -0.005 0.000 0.346 113 Y C -0.225 175.704 175.900 0.049 0.000 0.976 113 Y CA -1.064 57.067 58.100 0.052 0.000 1.044 113 Y CB 2.784 41.288 38.460 0.074 0.000 1.230 113 Y HN 0.334 nan 8.280 nan 0.000 0.455 114 L N 4.857 126.192 121.223 0.186 0.000 2.596 114 L HA 0.392 4.729 4.340 -0.005 0.000 0.265 114 L C -1.738 175.206 176.870 0.124 0.000 0.962 114 L CA -0.299 54.583 54.840 0.071 0.000 0.891 114 L CB 1.650 43.695 42.059 -0.023 0.000 1.248 114 L HN 0.964 nan 8.230 nan 0.000 0.410 115 Q N 3.138 122.932 119.800 -0.010 0.000 2.416 115 Q HA 0.655 4.992 4.340 -0.005 0.000 0.281 115 Q C -1.906 173.985 176.000 -0.182 0.000 1.067 115 Q CA -0.839 55.010 55.803 0.075 0.000 0.809 115 Q CB 2.816 31.640 28.738 0.143 0.000 1.418 115 Q HN 0.369 nan 8.270 nan 0.000 0.411 116 F N 0.214 120.321 119.950 0.262 0.000 2.546 116 F HA 0.838 5.361 4.527 -0.006 0.000 0.320 116 F C -0.291 175.669 175.800 0.266 0.000 1.076 116 F CA -0.729 57.434 58.000 0.272 0.000 0.928 116 F CB 2.474 41.678 39.000 0.340 0.000 1.189 116 F HN 0.795 nan 8.300 nan 0.000 0.465 117 A N 1.864 124.924 122.820 0.401 0.000 2.386 117 A HA 0.723 5.040 4.320 -0.005 0.000 0.311 117 A C -2.328 175.450 177.584 0.323 0.000 1.068 117 A CA -0.616 51.612 52.037 0.319 0.000 0.743 117 A CB 1.181 20.289 19.000 0.181 0.000 1.258 117 A HN 0.675 nan 8.150 nan 0.000 0.429 118 Y N 1.142 121.499 120.300 0.096 0.000 2.409 118 Y HA 0.449 4.996 4.550 -0.006 0.000 0.343 118 Y C 0.387 176.269 175.900 -0.030 0.000 0.973 118 Y CA -0.724 57.359 58.100 -0.029 0.000 1.064 118 Y CB 1.317 39.657 38.460 -0.200 0.000 1.207 118 Y HN 0.909 nan 8.280 nan 0.000 0.452 119 E N 3.161 123.043 120.200 -0.530 0.000 2.604 119 E HA -0.247 4.100 4.350 -0.005 0.000 0.255 119 E C 0.947 177.468 176.600 -0.131 0.000 1.164 119 E CA 1.336 57.515 56.400 -0.367 0.000 0.737 119 E CB -1.820 27.620 29.700 -0.432 0.000 1.317 119 E HN 1.325 nan 8.360 nan 0.000 0.417 120 G N -0.061 108.712 108.800 -0.045 0.000 2.198 120 G HA2 -0.356 3.600 3.960 -0.005 0.000 0.257 120 G HA3 -0.356 3.600 3.960 -0.005 0.000 0.257 120 G C 0.063 174.979 174.900 0.027 0.000 1.042 120 G CA 0.654 45.756 45.100 0.003 0.000 0.791 120 G HN 0.334 nan 8.290 nan 0.000 0.502 121 R N -0.143 120.395 120.500 0.064 0.000 2.621 121 R HA 0.347 4.684 4.340 -0.005 0.000 0.284 121 R C -0.844 175.556 176.300 0.167 0.000 0.998 121 R CA -1.147 55.009 56.100 0.093 0.000 0.895 121 R CB 1.300 31.649 30.300 0.083 0.000 1.195 121 R HN 0.132 nan 8.270 nan 0.000 0.450 122 D N 1.777 122.268 120.400 0.152 0.000 2.571 122 D HA -0.129 4.507 4.640 -0.005 0.000 0.231 122 D C -0.094 176.366 176.300 0.267 0.000 1.133 122 D CA 1.077 55.191 54.000 0.190 0.000 0.862 122 D CB 0.678 41.559 40.800 0.135 0.000 1.179 122 D HN 0.528 nan 8.370 nan 0.000 0.474 123 Y N 2.619 123.028 120.300 0.181 0.000 2.817 123 Y HA 0.369 4.916 4.550 -0.005 0.000 0.257 123 Y C 0.055 176.032 175.900 0.129 0.000 1.055 123 Y CA -0.009 58.194 58.100 0.171 0.000 1.319 123 Y CB 0.790 39.376 38.460 0.209 0.000 1.481 123 Y HN 0.416 nan 8.280 nan 0.000 0.471 124 I N 0.716 121.438 120.570 0.254 0.000 2.841 124 I HA 0.667 4.833 4.170 -0.005 0.000 0.298 124 I C -1.873 174.500 176.117 0.426 0.000 1.304 124 I CA -1.048 60.347 61.300 0.158 0.000 1.019 124 I CB 2.154 40.094 38.000 -0.100 0.000 1.282 124 I HN 0.136 nan 8.210 nan 0.000 0.432 125 A N 5.850 128.940 122.820 0.450 0.000 2.486 125 A HA 0.654 4.971 4.320 -0.005 0.000 0.300 125 A C -1.732 176.164 177.584 0.520 0.000 1.048 125 A CA -0.508 51.806 52.037 0.462 0.000 0.696 125 A CB 1.670 20.832 19.000 0.271 0.000 1.278 125 A HN 0.602 nan 8.150 nan 0.000 0.405 126 L N 2.221 123.655 121.223 0.351 0.000 2.410 126 L HA 0.247 4.584 4.340 -0.005 0.000 0.273 126 L C 0.127 176.951 176.870 -0.077 0.000 1.152 126 L CA 0.099 54.860 54.840 -0.131 0.000 0.855 126 L CB 0.120 42.009 42.059 -0.284 0.000 1.129 126 L HN 0.712 nan 8.230 nan 0.000 0.463 127 N N 3.275 121.888 118.700 -0.145 0.000 2.467 127 N HA -0.008 4.728 4.740 -0.005 0.000 0.262 127 N C 0.716 176.148 175.510 -0.130 0.000 1.234 127 N CA -0.169 52.827 53.050 -0.090 0.000 0.952 127 N CB 0.754 39.200 38.487 -0.068 0.000 1.158 127 N HN 0.710 nan 8.380 nan 0.000 0.463 128 E N 0.813 120.944 120.200 -0.115 0.000 2.147 128 E HA -0.275 4.072 4.350 -0.005 0.000 0.199 128 E C 0.392 176.920 176.600 -0.120 0.000 1.005 128 E CA 2.002 58.318 56.400 -0.140 0.000 0.810 128 E CB -0.017 29.612 29.700 -0.117 0.000 0.736 128 E HN 0.659 nan 8.360 nan 0.000 0.460 129 D N -0.517 119.824 120.400 -0.099 0.000 2.384 129 D HA -0.161 4.476 4.640 -0.005 0.000 0.222 129 D C 0.651 176.889 176.300 -0.105 0.000 0.976 129 D CA 0.435 54.383 54.000 -0.087 0.000 0.915 129 D CB -0.026 40.734 40.800 -0.068 0.000 0.896 129 D HN 0.197 nan 8.370 nan 0.000 0.523 130 L N -1.074 120.063 121.223 -0.144 0.000 4.040 130 L HA -0.285 4.051 4.340 -0.005 0.000 0.410 130 L C 1.122 177.889 176.870 -0.172 0.000 1.187 130 L CA 1.571 56.316 54.840 -0.159 0.000 0.956 130 L CB -1.898 40.102 42.059 -0.098 0.000 2.022 130 L HN 0.601 nan 8.230 nan 0.000 0.897 131 K N -2.970 117.310 120.400 -0.200 0.000 2.589 131 K HA 0.269 4.585 4.320 -0.005 0.000 0.218 131 K C 0.418 176.886 176.600 -0.221 0.000 1.468 131 K CA 0.563 56.746 56.287 -0.174 0.000 1.002 131 K CB 0.756 33.215 32.500 -0.069 0.000 1.200 131 K HN 0.316 nan 8.250 nan 0.000 0.614 132 T N -0.948 113.461 114.554 -0.241 0.000 2.940 132 T HA 0.605 4.952 4.350 -0.005 0.000 0.288 132 T C -1.080 173.465 174.700 -0.259 0.000 1.033 132 T CA -0.639 61.361 62.100 -0.166 0.000 1.033 132 T CB 1.087 69.937 68.868 -0.030 0.000 1.079 132 T HN 0.244 nan 8.240 nan 0.000 0.496 133 W N 0.530 121.891 121.300 0.102 0.000 2.632 133 W HA 0.518 5.175 4.660 -0.006 0.000 0.328 133 W C -0.164 176.387 176.519 0.054 0.000 1.044 133 W CA -0.764 56.647 57.345 0.111 0.000 1.225 133 W CB 1.917 31.464 29.460 0.144 0.000 1.396 133 W HN 0.563 nan 8.180 nan 0.000 0.499 134 T N 2.957 117.688 114.554 0.296 0.000 2.767 134 T HA 0.619 4.966 4.350 -0.005 0.000 0.288 134 T C -0.283 174.485 174.700 0.113 0.000 0.963 134 T CA -0.325 61.873 62.100 0.164 0.000 1.019 134 T CB 0.732 69.673 68.868 0.122 0.000 0.923 134 T HN 0.464 nan 8.240 nan 0.000 0.468 135 A N 2.299 125.129 122.820 0.016 0.000 2.319 135 A HA 0.801 5.117 4.320 -0.005 0.000 0.310 135 A C 0.856 178.379 177.584 -0.102 0.000 1.152 135 A CA -0.594 51.374 52.037 -0.115 0.000 0.783 135 A CB 0.908 19.779 19.000 -0.215 0.000 1.184 135 A HN 0.907 nan 8.150 nan 0.000 0.474 136 A N 2.347 125.105 122.820 -0.103 0.000 1.833 136 A HA 0.206 4.523 4.320 -0.005 0.000 0.215 136 A C 0.705 178.262 177.584 -0.045 0.000 1.275 136 A CA 1.039 53.056 52.037 -0.034 0.000 0.602 136 A CB -0.761 18.255 19.000 0.026 0.000 0.929 136 A HN 0.716 nan 8.150 nan 0.000 0.462 137 D N -1.126 119.260 120.400 -0.024 0.000 2.364 137 D HA 0.146 4.783 4.640 -0.005 0.000 0.236 137 D C 0.822 177.066 176.300 -0.093 0.000 1.221 137 D CA 0.155 54.158 54.000 0.005 0.000 0.891 137 D CB 0.310 41.202 40.800 0.152 0.000 1.190 137 D HN 0.272 nan 8.370 nan 0.000 0.449 138 M N 1.491 121.044 119.600 -0.078 0.000 2.213 138 M HA -0.083 4.394 4.480 -0.005 0.000 0.263 138 M C 1.606 177.771 176.300 -0.225 0.000 1.062 138 M CA 1.473 56.693 55.300 -0.133 0.000 1.105 138 M CB -0.391 32.150 32.600 -0.099 0.000 1.385 138 M HN 0.451 nan 8.290 nan 0.000 0.417 139 A N -0.433 122.227 122.820 -0.266 0.000 2.015 139 A HA 0.126 4.443 4.320 -0.005 0.000 0.219 139 A C 2.290 179.621 177.584 -0.421 0.000 1.163 139 A CA 1.572 53.353 52.037 -0.428 0.000 0.646 139 A CB -1.176 17.337 19.000 -0.812 0.000 0.806 139 A HN 0.617 nan 8.150 nan 0.000 0.448 140 A N -0.979 121.581 122.820 -0.432 0.000 2.014 140 A HA -0.097 4.220 4.320 -0.005 0.000 0.218 140 A C 2.003 179.248 177.584 -0.566 0.000 1.163 140 A CA 1.352 52.924 52.037 -0.775 0.000 0.652 140 A CB -0.350 18.057 19.000 -0.989 0.000 0.808 140 A HN 0.467 nan 8.150 nan 0.000 0.449 141 Q N 0.372 119.932 119.800 -0.401 0.000 2.096 141 Q HA -0.226 4.111 4.340 -0.005 0.000 0.208 141 Q C 2.142 177.930 176.000 -0.353 0.000 0.993 141 Q CA 1.817 57.433 55.803 -0.312 0.000 0.862 141 Q CB -0.874 27.727 28.738 -0.229 0.000 0.915 141 Q HN 0.867 nan 8.270 nan 0.000 0.416 142 I N -0.567 119.742 120.570 -0.434 0.000 2.394 142 I HA -0.148 4.019 4.170 -0.005 0.000 0.251 142 I C 1.435 177.270 176.117 -0.470 0.000 1.136 142 I CA 1.546 62.587 61.300 -0.432 0.000 1.425 142 I CB -1.308 36.391 38.000 -0.502 0.000 1.079 142 I HN -0.005 nan 8.210 nan 0.000 0.425 143 T N 1.893 116.082 114.554 -0.610 0.000 2.674 143 T HA -0.199 4.148 4.350 -0.005 0.000 0.265 143 T C 1.976 176.202 174.700 -0.790 0.000 1.039 143 T CA 2.145 63.783 62.100 -0.770 0.000 1.150 143 T CB -0.393 67.939 68.868 -0.893 0.000 0.864 143 T HN 0.428 nan 8.240 nan 0.000 0.427 144 R N 0.840 120.968 120.500 -0.620 0.000 2.094 144 R HA -0.153 4.183 4.340 -0.005 0.000 0.239 144 R C 2.593 178.773 176.300 -0.200 0.000 1.137 144 R CA 1.755 57.606 56.100 -0.415 0.000 0.943 144 R CB -0.188 29.971 30.300 -0.235 0.000 0.850 144 R HN 0.118 nan 8.270 nan 0.000 0.433 145 R N 0.755 121.151 120.500 -0.173 0.000 2.094 145 R HA -0.183 4.154 4.340 -0.005 0.000 0.239 145 R C 2.253 178.533 176.300 -0.033 0.000 1.137 145 R CA 2.326 58.378 56.100 -0.081 0.000 0.943 145 R CB -0.261 29.976 30.300 -0.106 0.000 0.850 145 R HN 0.218 nan 8.270 nan 0.000 0.433 146 K N -1.302 119.051 120.400 -0.078 0.000 2.057 146 K HA -0.170 4.146 4.320 -0.005 0.000 0.207 146 K C 1.541 178.261 176.600 0.200 0.000 1.049 146 K CA 1.607 57.910 56.287 0.026 0.000 0.931 146 K CB -0.144 32.347 32.500 -0.014 0.000 0.714 146 K HN 0.214 nan 8.250 nan 0.000 0.440 147 W N 1.407 122.635 121.300 -0.121 0.000 2.518 147 W HA 0.050 4.707 4.660 -0.006 0.000 0.273 147 W C 1.627 178.202 176.519 0.094 0.000 1.247 147 W CA 0.403 57.699 57.345 -0.082 0.000 1.288 147 W CB -0.292 28.938 29.460 -0.385 0.000 1.107 147 W HN 0.226 nan 8.180 nan 0.000 0.586 148 E N -0.304 120.078 120.200 0.304 0.000 2.152 148 E HA -0.220 4.126 4.350 -0.005 0.000 0.192 148 E C 1.921 178.637 176.600 0.194 0.000 0.983 148 E CA 1.010 57.587 56.400 0.296 0.000 0.818 148 E CB -0.013 29.826 29.700 0.231 0.000 0.758 148 E HN 0.101 nan 8.360 nan 0.000 0.467 149 Q N 0.256 120.144 119.800 0.148 0.000 2.079 149 Q HA -0.113 4.224 4.340 -0.005 0.000 0.200 149 Q C 2.047 178.108 176.000 0.103 0.000 0.974 149 Q CA 1.802 57.666 55.803 0.102 0.000 0.840 149 Q CB 0.014 28.796 28.738 0.073 0.000 0.898 149 Q HN 0.216 nan 8.270 nan 0.000 0.430 150 S N -1.583 114.192 115.700 0.125 0.000 2.593 150 S HA 0.188 4.655 4.470 -0.005 0.000 0.217 150 S C 1.056 175.709 174.600 0.090 0.000 0.966 150 S CA 0.321 58.571 58.200 0.084 0.000 0.914 150 S CB 0.002 63.237 63.200 0.057 0.000 0.776 150 S HN 0.544 nan 8.310 nan 0.000 0.523 151 G N 1.073 109.966 108.800 0.154 0.000 2.359 151 G HA2 -0.133 3.824 3.960 -0.005 0.000 0.298 151 G HA3 -0.133 3.824 3.960 -0.005 0.000 0.298 151 G C 0.821 175.819 174.900 0.163 0.000 1.030 151 G CA 0.199 45.401 45.100 0.170 0.000 1.149 151 G HN 1.093 nan 8.290 nan 0.000 0.512 152 A N 0.170 123.131 122.820 0.234 0.000 1.930 152 A HA 0.339 4.655 4.320 -0.005 0.000 0.217 152 A C 2.844 180.631 177.584 0.339 0.000 1.175 152 A CA 2.182 54.311 52.037 0.153 0.000 0.627 152 A CB -0.642 18.369 19.000 0.019 0.000 0.815 152 A HN 1.977 nan 8.150 nan 0.000 0.443 153 A N -0.061 123.074 122.820 0.525 0.000 1.986 153 A HA -0.204 4.112 4.320 -0.005 0.000 0.220 153 A C 1.830 179.507 177.584 0.155 0.000 1.171 153 A CA 2.042 54.245 52.037 0.276 0.000 0.640 153 A CB -0.477 18.508 19.000 -0.025 0.000 0.811 153 A HN 0.553 nan 8.150 nan 0.000 0.451 154 E N -1.604 118.670 120.200 0.124 0.000 2.208 154 E HA -0.128 4.218 4.350 -0.005 0.000 0.193 154 E C 1.766 178.399 176.600 0.055 0.000 0.988 154 E CA 1.196 57.639 56.400 0.071 0.000 0.828 154 E CB -0.293 29.444 29.700 0.062 0.000 0.763 154 E HN 0.898 nan 8.360 nan 0.000 0.478 155 H N -1.061 117.962 119.070 -0.078 0.000 2.363 155 H HA -0.067 4.486 4.556 -0.006 0.000 0.301 155 H C 1.288 176.533 175.328 -0.138 0.000 1.074 155 H CA 1.593 57.531 56.048 -0.185 0.000 1.354 155 H CB -0.042 29.493 29.762 -0.379 0.000 1.397 155 H HN 0.246 nan 8.280 nan 0.000 0.516 156 Y N 0.444 120.781 120.300 0.061 0.000 2.220 156 Y HA -0.095 4.452 4.550 -0.006 0.000 0.291 156 Y C 2.715 178.644 175.900 0.047 0.000 1.129 156 Y CA 1.129 59.270 58.100 0.068 0.000 1.161 156 Y CB -0.046 38.514 38.460 0.167 0.000 0.997 156 Y HN 0.149 nan 8.280 nan 0.000 0.522 157 K N 0.890 121.378 120.400 0.148 0.000 2.074 157 K HA -0.239 4.077 4.320 -0.005 0.000 0.209 157 K C 2.224 178.832 176.600 0.014 0.000 1.048 157 K CA 1.358 57.676 56.287 0.051 0.000 0.926 157 K CB -0.335 32.175 32.500 0.017 0.000 0.713 157 K HN 0.262 nan 8.250 nan 0.000 0.444 158 A N 0.314 123.134 122.820 -0.000 0.000 1.877 158 A HA -0.199 4.118 4.320 -0.005 0.000 0.216 158 A C 2.108 179.687 177.584 -0.008 0.000 1.186 158 A CA 1.582 53.608 52.037 -0.019 0.000 0.620 158 A CB -0.941 18.035 19.000 -0.040 0.000 0.822 158 A HN 0.636 nan 8.150 nan 0.000 0.443 159 Y N 0.444 120.681 120.300 -0.105 0.000 2.163 159 Y HA -0.081 4.465 4.550 -0.006 0.000 0.288 159 Y C 1.892 177.799 175.900 0.011 0.000 1.136 159 Y CA 1.701 59.763 58.100 -0.062 0.000 1.147 159 Y CB -0.412 37.990 38.460 -0.096 0.000 0.987 159 Y HN 0.180 nan 8.280 nan 0.000 0.509 160 L N 0.007 121.082 121.223 -0.246 0.000 2.083 160 L HA -0.177 4.160 4.340 -0.005 0.000 0.209 160 L C 2.291 179.020 176.870 -0.236 0.000 1.083 160 L CA 1.800 56.461 54.840 -0.299 0.000 0.752 160 L CB -0.425 41.612 42.059 -0.037 0.000 0.899 160 L HN 0.266 nan 8.230 nan 0.000 0.433 161 E N -0.720 119.392 120.200 -0.147 0.000 2.230 161 E HA -0.034 4.313 4.350 -0.005 0.000 0.192 161 E C 1.802 178.332 176.600 -0.117 0.000 0.987 161 E CA 0.616 56.951 56.400 -0.108 0.000 0.841 161 E CB 0.167 29.830 29.700 -0.062 0.000 0.783 161 E HN 0.485 nan 8.360 nan 0.000 0.481 162 G N 0.616 109.341 108.800 -0.126 0.000 2.543 162 G HA2 -0.106 3.851 3.960 -0.005 0.000 0.221 162 G HA3 -0.106 3.851 3.960 -0.005 0.000 0.221 162 G C 0.994 175.832 174.900 -0.104 0.000 1.902 162 G CA 0.016 45.062 45.100 -0.089 0.000 0.838 162 G HN 0.006 nan 8.290 nan 0.000 0.650 163 E N -0.061 120.119 120.200 -0.034 0.000 2.070 163 E HA -0.175 4.172 4.350 -0.005 0.000 0.197 163 E C 2.321 178.983 176.600 0.103 0.000 1.004 163 E CA 1.274 57.763 56.400 0.148 0.000 0.805 163 E CB -0.913 29.011 29.700 0.373 0.000 0.744 163 E HN 0.351 nan 8.360 nan 0.000 0.451 164 c N 0.218 118.640 118.600 -0.298 0.000 2.398 164 c HA -0.169 4.397 4.570 -0.005 0.000 0.276 164 c C 2.610 176.634 174.090 -0.109 0.000 1.222 164 c CA 1.089 57.277 56.329 -0.236 0.000 1.746 164 c CB -0.877 41.283 42.510 -0.584 0.000 2.039 164 c HN 0.282 nan 8.230 nan 0.000 0.470 165 V N 1.189 120.975 119.914 -0.214 0.000 2.295 165 V HA -0.206 3.911 4.120 -0.005 0.000 0.246 165 V C 2.456 178.265 176.094 -0.475 0.000 1.049 165 V CA 2.530 64.628 62.300 -0.337 0.000 1.024 165 V CB -0.890 30.740 31.823 -0.321 0.000 0.648 165 V HN 0.627 nan 8.190 nan 0.000 0.447 166 E N -0.976 119.042 120.200 -0.304 0.000 2.051 166 E HA -0.269 4.077 4.350 -0.005 0.000 0.192 166 E C 2.069 178.458 176.600 -0.351 0.000 0.991 166 E CA 1.849 58.072 56.400 -0.295 0.000 0.799 166 E CB -0.321 29.195 29.700 -0.306 0.000 0.748 166 E HN 0.706 nan 8.360 nan 0.000 0.449 167 W N 1.030 122.191 121.300 -0.232 0.000 2.363 167 W HA -0.140 4.517 4.660 -0.006 0.000 0.296 167 W C 2.291 178.423 176.519 -0.645 0.000 1.212 167 W CA 0.275 57.360 57.345 -0.433 0.000 1.260 167 W CB -0.400 28.911 29.460 -0.248 0.000 1.131 167 W HN 0.111 nan 8.180 nan 0.000 0.530 168 L N -0.148 121.008 121.223 -0.110 0.000 2.017 168 L HA -0.216 4.120 4.340 -0.005 0.000 0.208 168 L C 2.243 178.993 176.870 -0.200 0.000 1.073 168 L CA 2.186 56.969 54.840 -0.096 0.000 0.745 168 L CB -1.228 40.771 42.059 -0.099 0.000 0.894 168 L HN 0.118 nan 8.230 nan 0.000 0.432 169 H N -1.071 117.849 119.070 -0.249 0.000 2.319 169 H HA -0.242 4.311 4.556 -0.006 0.000 0.297 169 H C 2.391 177.618 175.328 -0.169 0.000 1.097 169 H CA 1.504 57.426 56.048 -0.210 0.000 1.285 169 H CB 0.007 29.765 29.762 -0.006 0.000 1.368 169 H HN 0.330 nan 8.280 nan 0.000 0.495 170 R N 0.396 120.820 120.500 -0.126 0.000 2.070 170 R HA -0.186 4.151 4.340 -0.005 0.000 0.233 170 R C 1.819 178.090 176.300 -0.049 0.000 1.137 170 R CA 1.721 57.726 56.100 -0.159 0.000 0.945 170 R CB -0.270 29.826 30.300 -0.340 0.000 0.845 170 R HN 0.284 nan 8.270 nan 0.000 0.430 171 Y N 1.098 121.432 120.300 0.057 0.000 2.165 171 Y HA -0.194 4.353 4.550 -0.005 0.000 0.286 171 Y C 2.219 177.912 175.900 -0.344 0.000 1.155 171 Y CA 0.951 59.042 58.100 -0.015 0.000 1.164 171 Y CB -0.763 37.700 38.460 0.006 0.000 0.978 171 Y HN 0.074 nan 8.280 nan 0.000 0.513 172 L N 0.449 121.542 121.223 -0.215 0.000 2.042 172 L HA -0.280 4.057 4.340 -0.005 0.000 0.210 172 L C 2.433 179.171 176.870 -0.219 0.000 1.076 172 L CA 2.091 56.699 54.840 -0.388 0.000 0.749 172 L CB -0.578 41.028 42.059 -0.754 0.000 0.893 172 L HN 0.326 nan 8.230 nan 0.000 0.432 173 K N -0.964 119.405 120.400 -0.051 0.000 2.155 173 K HA -0.072 4.244 4.320 -0.005 0.000 0.203 173 K C 1.560 178.126 176.600 -0.056 0.000 1.052 173 K CA 1.194 57.489 56.287 0.013 0.000 0.948 173 K CB -0.339 32.205 32.500 0.072 0.000 0.728 173 K HN 0.243 nan 8.250 nan 0.000 0.448 174 N N 1.252 119.910 118.700 -0.069 0.000 2.270 174 N HA -0.056 4.681 4.740 -0.005 0.000 0.181 174 N C 1.937 177.293 175.510 -0.257 0.000 1.016 174 N CA 1.421 54.458 53.050 -0.020 0.000 0.870 174 N CB -0.364 38.250 38.487 0.211 0.000 0.979 174 N HN 0.462 nan 8.380 nan 0.000 0.431 175 G N -0.145 108.192 108.800 -0.772 0.000 2.426 175 G HA2 -0.095 3.862 3.960 -0.005 0.000 0.214 175 G HA3 -0.095 3.862 3.960 -0.005 0.000 0.214 175 G C 0.818 175.392 174.900 -0.544 0.000 1.156 175 G CA 0.177 44.503 45.100 -1.290 0.000 0.802 175 G HN 0.344 nan 8.290 nan 0.000 0.534 176 N N -0.275 118.228 118.700 -0.329 0.000 1.154 176 N HA -0.418 4.319 4.740 -0.005 0.000 0.135 176 N C 2.007 177.462 175.510 -0.091 0.000 0.562 176 N CA 1.646 54.616 53.050 -0.133 0.000 0.947 176 N CB -1.050 37.397 38.487 -0.067 0.000 1.354 176 N HN 0.358 nan 8.380 nan 0.000 0.505 177 A N -0.529 122.265 122.820 -0.043 0.000 1.849 177 A HA -0.216 4.101 4.320 -0.005 0.000 0.217 177 A C 2.148 179.735 177.584 0.005 0.000 1.202 177 A CA 3.660 55.698 52.037 0.001 0.000 0.629 177 A CB -1.518 17.492 19.000 0.016 0.000 0.834 177 A HN 0.784 nan 8.150 nan 0.000 0.447 178 T N 0.735 115.283 114.554 -0.010 0.000 2.634 178 T HA -0.290 4.057 4.350 -0.005 0.000 0.256 178 T C 1.573 176.314 174.700 0.068 0.000 1.131 178 T CA 2.180 64.301 62.100 0.035 0.000 1.149 178 T CB -0.794 68.104 68.868 0.050 0.000 0.849 178 T HN 0.408 nan 8.240 nan 0.000 0.457 179 L N 0.323 121.552 121.223 0.009 0.000 2.610 179 L HA 0.150 4.487 4.340 -0.005 0.000 0.232 179 L C 2.039 178.988 176.870 0.132 0.000 1.149 179 L CA 0.393 55.286 54.840 0.088 0.000 0.872 179 L CB -0.473 41.585 42.059 -0.001 0.000 0.992 179 L HN 0.279 nan 8.230 nan 0.000 0.447 180 L N -0.850 120.437 121.223 0.107 0.000 2.477 180 L HA 0.089 4.426 4.340 -0.005 0.000 0.220 180 L C 1.372 178.332 176.870 0.150 0.000 1.106 180 L CA -0.200 54.710 54.840 0.116 0.000 0.851 180 L CB -0.286 41.828 42.059 0.091 0.000 0.994 180 L HN 0.224 nan 8.230 nan 0.000 0.462 181 R N 2.426 123.029 120.500 0.170 0.000 2.466 181 R HA -0.104 4.233 4.340 -0.005 0.000 0.280 181 R C -0.293 176.202 176.300 0.324 0.000 0.926 181 R CA 1.088 57.313 56.100 0.208 0.000 1.127 181 R CB 0.146 30.545 30.300 0.165 0.000 0.871 181 R HN 0.220 nan 8.270 nan 0.000 0.421 182 T N 1.239 115.960 114.554 0.279 0.000 2.971 182 T HA 0.354 4.701 4.350 -0.005 0.000 0.304 182 T C -1.337 173.545 174.700 0.302 0.000 1.038 182 T CA -1.129 61.178 62.100 0.344 0.000 1.007 182 T CB 1.834 70.843 68.868 0.235 0.000 1.055 182 T HN 0.594 nan 8.240 nan 0.000 0.451 183 D N 2.220 122.835 120.400 0.358 0.000 2.308 183 D HA 0.543 5.179 4.640 -0.005 0.000 0.242 183 D C -0.074 176.362 176.300 0.226 0.000 1.059 183 D CA -0.492 53.655 54.000 0.245 0.000 0.830 183 D CB 1.590 42.519 40.800 0.215 0.000 1.161 183 D HN 0.614 nan 8.370 nan 0.000 0.494 184 S N 2.666 118.463 115.700 0.162 0.000 2.593 184 S HA 0.370 4.837 4.470 -0.005 0.000 0.269 184 S C -2.157 172.488 174.600 0.075 0.000 1.334 184 S CA -1.164 57.102 58.200 0.109 0.000 1.015 184 S CB 0.320 63.580 63.200 0.100 0.000 0.912 184 S HN 0.386 nan 8.310 nan 0.000 0.541 185 P HA 0.304 nan 4.420 nan 0.000 0.274 185 P C -1.063 176.302 177.300 0.108 0.000 1.237 185 P CA -0.499 62.660 63.100 0.098 0.000 0.793 185 P CB 0.564 32.207 31.700 -0.095 0.000 0.977 186 K N 0.654 121.156 120.400 0.169 0.000 2.292 186 K HA 0.703 5.020 4.320 -0.005 0.000 0.257 186 K C -0.730 175.997 176.600 0.212 0.000 0.940 186 K CA -0.706 55.672 56.287 0.151 0.000 0.811 186 K CB 1.983 34.565 32.500 0.136 0.000 1.120 186 K HN 0.504 nan 8.250 nan 0.000 0.428 187 A N 3.133 126.068 122.820 0.192 0.000 2.365 187 A HA 0.654 4.971 4.320 -0.005 0.000 0.318 187 A C -1.199 176.579 177.584 0.323 0.000 1.091 187 A CA -0.645 51.529 52.037 0.228 0.000 0.763 187 A CB 0.805 19.867 19.000 0.104 0.000 1.248 187 A HN 0.910 nan 8.150 nan 0.000 0.442 188 H N -0.591 118.603 119.070 0.207 0.000 2.990 188 H HA 0.747 5.300 4.556 -0.006 0.000 0.343 188 H C -1.760 173.779 175.328 0.351 0.000 1.270 188 H CA -0.751 55.423 56.048 0.210 0.000 1.118 188 H CB 0.992 30.842 29.762 0.146 0.000 1.861 188 H HN 1.098 nan 8.280 nan 0.000 0.544 189 V N 0.797 120.927 119.914 0.360 0.000 2.604 189 V HA 0.600 4.717 4.120 -0.005 0.000 0.305 189 V C -0.251 176.153 176.094 0.517 0.000 1.043 189 V CA 0.070 62.627 62.300 0.428 0.000 0.888 189 V CB 1.463 33.607 31.823 0.535 0.000 0.995 189 V HN 1.179 nan 8.190 nan 0.000 0.429 190 T N 2.536 117.345 114.554 0.426 0.000 2.867 190 T HA 0.538 4.884 4.350 -0.005 0.000 0.282 190 T C -0.570 174.285 174.700 0.259 0.000 1.000 190 T CA -0.298 62.038 62.100 0.394 0.000 1.042 190 T CB 0.980 70.075 68.868 0.379 0.000 0.973 190 T HN 1.000 nan 8.240 nan 0.000 0.465 191 H N 1.190 120.321 119.070 0.103 0.000 2.541 191 H HA 0.342 4.895 4.556 -0.006 0.000 0.316 191 H C -0.620 174.728 175.328 0.033 0.000 1.043 191 H CA -0.555 55.350 56.048 -0.239 0.000 1.232 191 H CB 0.330 29.568 29.762 -0.874 0.000 1.406 191 H HN 0.785 nan 8.280 nan 0.000 0.469 192 H N 6.963 125.763 119.070 -0.450 0.000 2.736 192 H HA 0.205 4.757 4.556 -0.006 0.000 0.271 192 H C -2.384 172.719 175.328 -0.376 0.000 1.184 192 H CA -2.329 53.537 56.048 -0.304 0.000 1.378 192 H CB 0.984 30.620 29.762 -0.210 0.000 1.428 192 H HN 0.592 nan 8.280 nan 0.000 0.500 193 P HA -0.081 nan 4.420 nan 0.000 0.264 193 P C 0.025 177.235 177.300 -0.150 0.000 1.183 193 P CA 0.454 63.420 63.100 -0.222 0.000 0.763 193 P CB 0.864 32.476 31.700 -0.146 0.000 0.807 194 R N 0.811 121.227 120.500 -0.140 0.000 3.121 194 R HA 0.698 5.034 4.340 -0.005 0.000 0.242 194 R C -0.182 176.068 176.300 -0.083 0.000 1.402 194 R CA -0.763 55.277 56.100 -0.100 0.000 1.042 194 R CB 0.170 30.411 30.300 -0.097 0.000 1.410 194 R HN 0.395 nan 8.270 nan 0.000 0.494 195 S N -0.303 115.357 115.700 -0.066 0.000 2.633 195 S HA 0.155 4.621 4.470 -0.005 0.000 0.257 195 S C -0.238 174.329 174.600 -0.056 0.000 1.265 195 S CA -0.252 57.916 58.200 -0.053 0.000 0.980 195 S CB -0.033 63.142 63.200 -0.041 0.000 1.017 195 S HN 0.687 nan 8.310 nan 0.000 0.577 196 K N -0.295 120.079 120.400 -0.043 0.000 3.020 196 K HA -0.147 4.169 4.320 -0.005 0.000 0.266 196 K C 0.816 177.389 176.600 -0.045 0.000 1.067 196 K CA 0.636 56.900 56.287 -0.039 0.000 0.780 196 K CB -2.381 30.097 32.500 -0.038 0.000 1.220 196 K HN 1.612 nan 8.250 nan 0.000 0.483 197 G N -0.547 108.223 108.800 -0.049 0.000 2.143 197 G HA2 -0.327 3.630 3.960 -0.005 0.000 0.249 197 G HA3 -0.327 3.630 3.960 -0.005 0.000 0.249 197 G C -0.136 174.718 174.900 -0.076 0.000 0.981 197 G CA 0.602 45.672 45.100 -0.051 0.000 0.665 197 G HN 0.534 nan 8.290 nan 0.000 0.528 198 E N -1.042 119.099 120.200 -0.099 0.000 2.259 198 E HA 0.787 5.133 4.350 -0.005 0.000 0.257 198 E C -0.703 175.780 176.600 -0.195 0.000 0.998 198 E CA -0.955 55.360 56.400 -0.142 0.000 0.866 198 E CB 2.850 32.470 29.700 -0.133 0.000 1.220 198 E HN 0.556 nan 8.360 nan 0.000 0.415 199 V N 0.157 119.909 119.914 -0.271 0.000 2.932 199 V HA 0.283 4.400 4.120 -0.005 0.000 0.307 199 V C -1.233 174.637 176.094 -0.372 0.000 1.147 199 V CA -0.396 61.678 62.300 -0.378 0.000 0.951 199 V CB 2.466 33.926 31.823 -0.605 0.000 1.031 199 V HN 0.728 nan 8.190 nan 0.000 0.426 200 T N 7.241 121.597 114.554 -0.330 0.000 2.744 200 T HA 0.535 4.881 4.350 -0.005 0.000 0.291 200 T C -0.352 174.121 174.700 -0.379 0.000 0.957 200 T CA -0.116 61.794 62.100 -0.318 0.000 1.002 200 T CB 0.240 68.971 68.868 -0.229 0.000 0.919 200 T HN 0.489 nan 8.240 nan 0.000 0.468 201 L N 4.364 125.327 121.223 -0.433 0.000 2.264 201 L HA 0.574 4.910 4.340 -0.005 0.000 0.289 201 L C 0.367 177.129 176.870 -0.181 0.000 1.044 201 L CA -0.746 53.885 54.840 -0.348 0.000 0.807 201 L CB 1.078 42.774 42.059 -0.605 0.000 1.192 201 L HN 0.413 nan 8.230 nan 0.000 0.425 202 R N 2.637 123.119 120.500 -0.029 0.000 2.393 202 R HA 0.395 4.731 4.340 -0.005 0.000 0.315 202 R C -1.219 175.197 176.300 0.194 0.000 0.952 202 R CA -0.251 55.820 56.100 -0.050 0.000 0.842 202 R CB 1.437 31.484 30.300 -0.422 0.000 1.163 202 R HN 0.676 nan 8.270 nan 0.000 0.450 203 c N 6.439 125.201 118.600 0.270 0.000 2.295 203 c HA 0.603 5.170 4.570 -0.005 0.000 0.331 203 c C -1.115 172.959 174.090 -0.027 0.000 1.280 203 c CA -0.562 55.855 56.329 0.147 0.000 1.746 203 c CB -0.552 41.904 42.510 -0.090 0.000 2.328 203 c HN 0.899 nan 8.230 nan 0.000 0.521 204 W N 4.023 125.312 121.300 -0.018 0.000 2.606 204 W HA 0.650 5.307 4.660 -0.005 0.000 0.332 204 W C -0.094 176.468 176.519 0.071 0.000 1.052 204 W CA -0.356 57.005 57.345 0.027 0.000 1.223 204 W CB 1.537 30.860 29.460 -0.229 0.000 1.383 204 W HN 0.897 nan 8.180 nan 0.000 0.524 205 A N 3.864 126.936 122.820 0.419 0.000 2.359 205 A HA 0.902 5.219 4.320 -0.005 0.000 0.303 205 A C -1.529 176.411 177.584 0.594 0.000 1.066 205 A CA -0.618 51.644 52.037 0.376 0.000 0.730 205 A CB 0.827 19.899 19.000 0.120 0.000 1.211 205 A HN 0.674 nan 8.150 nan 0.000 0.439 206 L N 1.065 122.587 121.223 0.500 0.000 2.350 206 L HA 0.729 5.066 4.340 -0.005 0.000 0.260 206 L C 1.203 178.239 176.870 0.276 0.000 1.015 206 L CA -0.323 54.743 54.840 0.376 0.000 0.821 206 L CB 2.076 44.305 42.059 0.284 0.000 1.370 206 L HN 1.319 nan 8.230 nan 0.000 0.416 207 G N 1.390 110.241 108.800 0.085 0.000 2.225 207 G HA2 -0.308 3.649 3.960 -0.005 0.000 0.267 207 G HA3 -0.308 3.649 3.960 -0.005 0.000 0.267 207 G C -0.202 174.755 174.900 0.095 0.000 1.024 207 G CA 0.757 45.882 45.100 0.042 0.000 0.784 207 G HN 0.546 nan 8.290 nan 0.000 0.507 208 F N -1.585 118.423 119.950 0.097 0.000 2.378 208 F HA 0.848 5.372 4.527 -0.005 0.000 0.325 208 F C -0.139 175.817 175.800 0.259 0.000 1.097 208 F CA -2.513 55.494 58.000 0.012 0.000 1.079 208 F CB 1.087 39.896 39.000 -0.318 0.000 1.240 208 F HN 0.185 nan 8.300 nan 0.000 0.519 209 Y N 1.933 122.443 120.300 0.351 0.000 2.436 209 Y HA 0.493 5.040 4.550 -0.004 0.000 0.327 209 Y C -3.073 173.112 175.900 0.474 0.000 1.138 209 Y CA -2.507 55.840 58.100 0.412 0.000 1.042 209 Y CB 2.113 40.742 38.460 0.282 0.000 1.302 209 Y HN 0.437 nan 8.280 nan 0.000 0.439 210 P HA 0.296 nan 4.420 nan 0.000 0.286 210 P C -0.095 177.166 177.300 -0.065 0.000 1.293 210 P CA 0.515 63.155 63.100 -0.766 0.000 0.770 210 P CB 0.801 32.131 31.700 -0.618 0.000 1.206 211 A N -0.779 121.796 122.820 -0.409 0.000 2.015 211 A HA -0.083 4.233 4.320 -0.005 0.000 0.219 211 A C 0.233 177.808 177.584 -0.015 0.000 1.163 211 A CA 1.164 52.914 52.037 -0.479 0.000 0.646 211 A CB -1.629 16.716 19.000 -1.092 0.000 0.806 211 A HN 0.576 nan 8.150 nan 0.000 0.448 212 D N -0.844 119.501 120.400 -0.091 0.000 2.493 212 D HA 0.453 5.089 4.640 -0.005 0.000 0.240 212 D C -0.317 175.981 176.300 -0.003 0.000 1.142 212 D CA 0.940 54.892 54.000 -0.081 0.000 0.872 212 D CB 0.823 41.533 40.800 -0.150 0.000 1.173 212 D HN 0.372 nan 8.370 nan 0.000 0.467 213 I N 0.419 120.960 120.570 -0.049 0.000 2.836 213 I HA 0.249 4.416 4.170 -0.005 0.000 0.298 213 I C -1.539 174.525 176.117 -0.089 0.000 1.600 213 I CA -0.280 60.969 61.300 -0.084 0.000 0.972 213 I CB 2.108 39.891 38.000 -0.362 0.000 1.385 213 I HN 0.275 nan 8.210 nan 0.000 0.520 214 T N 6.026 120.548 114.554 -0.053 0.000 2.971 214 T HA 0.624 4.971 4.350 -0.005 0.000 0.304 214 T C -1.162 173.548 174.700 0.018 0.000 1.038 214 T CA -0.455 61.606 62.100 -0.065 0.000 1.007 214 T CB 1.524 70.284 68.868 -0.179 0.000 1.055 214 T HN 0.317 nan 8.240 nan 0.000 0.451 215 L N 3.194 124.396 121.223 -0.036 0.000 2.365 215 L HA 0.828 5.164 4.340 -0.005 0.000 0.273 215 L C 0.213 177.047 176.870 -0.060 0.000 1.000 215 L CA -0.899 53.912 54.840 -0.048 0.000 0.819 215 L CB 2.235 44.233 42.059 -0.101 0.000 1.284 215 L HN 0.790 nan 8.230 nan 0.000 0.418 216 T N -2.602 111.901 114.554 -0.085 0.000 2.903 216 T HA 0.576 4.923 4.350 -0.005 0.000 0.299 216 T C -1.411 173.200 174.700 -0.148 0.000 1.093 216 T CA -0.721 61.357 62.100 -0.037 0.000 1.002 216 T CB 1.480 70.376 68.868 0.047 0.000 1.127 216 T HN 0.434 nan 8.240 nan 0.000 0.488 217 W N 0.821 122.172 121.300 0.084 0.000 2.573 217 W HA 0.603 5.260 4.660 -0.006 0.000 0.326 217 W C -0.021 176.549 176.519 0.085 0.000 1.049 217 W CA -0.599 56.810 57.345 0.106 0.000 1.220 217 W CB 2.075 31.611 29.460 0.126 0.000 1.373 217 W HN 0.624 nan 8.180 nan 0.000 0.507 218 Q N 3.033 123.073 119.800 0.400 0.000 2.309 218 Q HA 0.301 4.638 4.340 -0.005 0.000 0.270 218 Q C -1.148 174.884 176.000 0.053 0.000 1.023 218 Q CA -1.151 54.763 55.803 0.185 0.000 0.758 218 Q CB 2.020 30.824 28.738 0.110 0.000 1.247 218 Q HN 0.319 nan 8.270 nan 0.000 0.455 219 L N 4.243 125.410 121.223 -0.093 0.000 2.302 219 L HA 0.312 4.649 4.340 -0.005 0.000 0.285 219 L C -0.488 176.284 176.870 -0.163 0.000 1.090 219 L CA 0.444 55.081 54.840 -0.338 0.000 0.866 219 L CB -0.361 41.466 42.059 -0.387 0.000 1.244 219 L HN 0.784 nan 8.230 nan 0.000 0.435 220 N N 3.935 122.557 118.700 -0.129 0.000 2.771 220 N HA -0.148 4.589 4.740 -0.005 0.000 0.249 220 N C 0.999 176.492 175.510 -0.027 0.000 1.069 220 N CA 1.339 54.350 53.050 -0.065 0.000 0.688 220 N CB -1.025 37.421 38.487 -0.068 0.000 0.928 220 N HN 1.227 nan 8.380 nan 0.000 0.551 221 G N -0.624 108.171 108.800 -0.008 0.000 2.480 221 G HA2 -0.422 3.535 3.960 -0.005 0.000 0.246 221 G HA3 -0.422 3.535 3.960 -0.005 0.000 0.246 221 G C 0.069 174.976 174.900 0.012 0.000 1.073 221 G CA 0.908 46.013 45.100 0.008 0.000 0.643 221 G HN 0.845 nan 8.290 nan 0.000 0.525 222 E N 1.389 121.589 120.200 0.001 0.000 2.392 222 E HA 0.430 4.776 4.350 -0.005 0.000 0.264 222 E C 0.115 176.733 176.600 0.030 0.000 1.024 222 E CA -0.032 56.374 56.400 0.009 0.000 0.903 222 E CB 0.333 30.033 29.700 -0.001 0.000 0.963 222 E HN 0.425 nan 8.360 nan 0.000 0.432 223 E N 4.246 124.469 120.200 0.038 0.000 2.081 223 E HA 0.156 4.503 4.350 -0.005 0.000 0.281 223 E C -0.915 175.728 176.600 0.072 0.000 0.986 223 E CA -0.692 55.745 56.400 0.062 0.000 0.796 223 E CB 0.470 30.196 29.700 0.043 0.000 1.085 223 E HN 0.455 nan 8.360 nan 0.000 0.398 224 L N 5.226 126.518 121.223 0.114 0.000 2.391 224 L HA 0.109 4.446 4.340 -0.005 0.000 0.249 224 L C 0.745 177.688 176.870 0.121 0.000 1.308 224 L CA 0.509 55.419 54.840 0.117 0.000 1.209 224 L CB -0.075 42.077 42.059 0.156 0.000 1.401 224 L HN 0.575 nan 8.230 nan 0.000 0.416 225 T N -0.882 113.719 114.554 0.078 0.000 3.317 225 T HA -0.001 4.346 4.350 -0.005 0.000 0.250 225 T C 0.743 175.472 174.700 0.049 0.000 1.106 225 T CA 0.118 62.254 62.100 0.061 0.000 0.986 225 T CB -0.454 68.430 68.868 0.027 0.000 1.010 225 T HN 0.299 nan 8.240 nan 0.000 0.560 226 Q N 2.051 121.885 119.800 0.057 0.000 2.462 226 Q HA 0.305 4.642 4.340 -0.005 0.000 0.247 226 Q C -0.774 175.249 176.000 0.039 0.000 1.044 226 Q CA -0.210 55.617 55.803 0.040 0.000 0.803 226 Q CB -0.165 28.596 28.738 0.037 0.000 1.190 226 Q HN 0.104 nan 8.270 nan 0.000 0.507 227 D N 1.903 122.321 120.400 0.030 0.000 2.775 227 D HA -0.187 4.450 4.640 -0.005 0.000 0.235 227 D C -0.692 175.624 176.300 0.028 0.000 1.120 227 D CA 1.481 55.495 54.000 0.023 0.000 0.708 227 D CB -0.954 39.854 40.800 0.014 0.000 1.084 227 D HN 0.768 nan 8.370 nan 0.000 0.434 228 M N -2.000 117.630 119.600 0.050 0.000 2.494 228 M HA 0.613 5.090 4.480 -0.005 0.000 0.300 228 M C 0.093 176.436 176.300 0.072 0.000 1.189 228 M CA -0.395 54.949 55.300 0.073 0.000 0.982 228 M CB 1.734 34.427 32.600 0.154 0.000 1.534 228 M HN -0.070 nan 8.290 nan 0.000 0.488 229 E N 0.986 121.252 120.200 0.111 0.000 2.195 229 E HA 0.595 4.941 4.350 -0.005 0.000 0.271 229 E C -1.953 174.642 176.600 -0.007 0.000 0.923 229 E CA -0.776 55.673 56.400 0.082 0.000 0.790 229 E CB 2.074 31.861 29.700 0.144 0.000 1.155 229 E HN 0.673 nan 8.360 nan 0.000 0.402 230 L N 2.768 123.885 121.223 -0.177 0.000 2.313 230 L HA 0.478 4.814 4.340 -0.005 0.000 0.268 230 L C -0.761 175.738 176.870 -0.620 0.000 1.010 230 L CA -0.816 53.814 54.840 -0.350 0.000 0.814 230 L CB 1.975 43.915 42.059 -0.198 0.000 1.304 230 L HN 0.377 nan 8.230 nan 0.000 0.441 231 V N -1.261 118.173 119.914 -0.799 0.000 2.715 231 V HA 0.538 4.655 4.120 -0.005 0.000 0.310 231 V C -0.207 175.699 176.094 -0.314 0.000 1.054 231 V CA -1.011 60.934 62.300 -0.591 0.000 0.928 231 V CB 1.545 32.907 31.823 -0.769 0.000 1.007 231 V HN 0.797 nan 8.190 nan 0.000 0.437 232 E N 2.228 122.319 120.200 -0.181 0.000 2.708 232 E HA -0.011 4.335 4.350 -0.005 0.000 0.260 232 E C 0.106 176.677 176.600 -0.048 0.000 0.937 232 E CA 0.150 56.498 56.400 -0.088 0.000 0.953 232 E CB 0.386 30.060 29.700 -0.044 0.000 0.915 232 E HN 0.881 nan 8.360 nan 0.000 0.487 233 T N 5.147 119.706 114.554 0.008 0.000 2.934 233 T HA 0.045 4.392 4.350 -0.005 0.000 0.306 233 T C -0.050 174.766 174.700 0.192 0.000 1.042 233 T CA 0.310 62.483 62.100 0.121 0.000 1.145 233 T CB 0.131 69.077 68.868 0.131 0.000 0.982 233 T HN 0.484 nan 8.240 nan 0.000 0.544 234 R N 3.376 124.033 120.500 0.262 0.000 2.686 234 R HA 0.631 4.968 4.340 -0.005 0.000 0.286 234 R C -3.137 173.276 176.300 0.188 0.000 0.969 234 R CA -2.426 53.812 56.100 0.230 0.000 0.898 234 R CB 1.211 31.589 30.300 0.130 0.000 1.183 234 R HN 0.263 nan 8.270 nan 0.000 0.456 235 P HA 0.078 nan 4.420 nan 0.000 0.279 235 P C -0.272 176.854 177.300 -0.289 0.000 1.239 235 P CA -0.303 62.491 63.100 -0.509 0.000 0.789 235 P CB 1.703 33.160 31.700 -0.404 0.000 0.933 236 A N 2.534 125.145 122.820 -0.347 0.000 2.021 236 A HA 0.340 4.656 4.320 -0.005 0.000 0.216 236 A C 1.645 179.142 177.584 -0.144 0.000 1.163 236 A CA 1.448 53.381 52.037 -0.174 0.000 0.676 236 A CB -1.136 17.770 19.000 -0.157 0.000 0.818 236 A HN 0.684 nan 8.150 nan 0.000 0.453 237 G N 0.105 108.788 108.800 -0.196 0.000 2.238 237 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.217 237 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.217 237 G C 0.408 175.230 174.900 -0.130 0.000 0.996 237 G CA 0.753 45.772 45.100 -0.136 0.000 0.632 237 G HN 0.781 nan 8.290 nan 0.000 0.503 238 D N 0.300 120.614 120.400 -0.145 0.000 2.342 238 D HA 0.445 5.081 4.640 -0.005 0.000 0.221 238 D C 1.763 177.981 176.300 -0.136 0.000 1.101 238 D CA 0.748 54.679 54.000 -0.115 0.000 0.837 238 D CB -0.239 40.508 40.800 -0.088 0.000 0.938 238 D HN 1.602 nan 8.370 nan 0.000 0.508 239 G N 0.004 108.690 108.800 -0.190 0.000 2.284 239 G HA2 -0.294 3.662 3.960 -0.005 0.000 0.230 239 G HA3 -0.294 3.662 3.960 -0.005 0.000 0.230 239 G C 0.667 175.453 174.900 -0.191 0.000 1.021 239 G CA 0.469 45.450 45.100 -0.199 0.000 0.619 239 G HN 0.802 nan 8.290 nan 0.000 0.510 240 T N -1.488 112.951 114.554 -0.191 0.000 2.852 240 T HA 0.784 5.131 4.350 -0.005 0.000 0.281 240 T C -0.057 174.377 174.700 -0.444 0.000 0.993 240 T CA -0.392 61.632 62.100 -0.125 0.000 0.933 240 T CB 1.949 70.769 68.868 -0.081 0.000 1.187 240 T HN 0.498 nan 8.240 nan 0.000 0.559 241 F N -0.327 119.334 119.950 -0.481 0.000 2.650 241 F HA 0.585 5.110 4.527 -0.005 0.000 0.320 241 F C -0.244 174.971 175.800 -0.974 0.000 1.091 241 F CA -0.903 56.708 58.000 -0.649 0.000 0.962 241 F CB 2.461 41.070 39.000 -0.651 0.000 1.363 241 F HN 0.706 nan 8.300 nan 0.000 0.482 242 Q N 0.976 120.679 119.800 -0.163 0.000 2.462 242 Q HA 0.696 5.032 4.340 -0.005 0.000 0.285 242 Q C -1.688 174.572 176.000 0.433 0.000 1.035 242 Q CA -1.366 54.573 55.803 0.226 0.000 0.799 242 Q CB 3.784 32.689 28.738 0.278 0.000 1.452 242 Q HN 0.549 nan 8.270 nan 0.000 0.404 243 K N 0.893 121.583 120.400 0.483 0.000 2.575 243 K HA 0.564 4.881 4.320 -0.005 0.000 0.279 243 K C -1.987 174.688 176.600 0.125 0.000 0.969 243 K CA -0.635 55.773 56.287 0.202 0.000 0.868 243 K CB 2.072 34.684 32.500 0.187 0.000 1.457 243 K HN 0.796 nan 8.250 nan 0.000 0.426 244 W N 0.578 121.781 121.300 -0.162 0.000 3.118 244 W HA 0.815 5.471 4.660 -0.006 0.000 0.328 244 W C -2.060 174.316 176.519 -0.238 0.000 1.239 244 W CA -1.054 56.061 57.345 -0.384 0.000 1.176 244 W CB 1.309 30.121 29.460 -1.080 0.000 1.433 244 W HN 0.711 nan 8.180 nan 0.000 0.562 245 A N 2.126 125.124 122.820 0.297 0.000 2.427 245 A HA 0.674 4.990 4.320 -0.005 0.000 0.298 245 A C -0.823 177.120 177.584 0.598 0.000 1.036 245 A CA -0.422 51.821 52.037 0.343 0.000 0.701 245 A CB 1.550 20.651 19.000 0.167 0.000 1.250 245 A HN 0.941 nan 8.150 nan 0.000 0.412 246 S N 0.814 116.819 115.700 0.508 0.000 2.532 246 S HA 0.869 5.335 4.470 -0.005 0.000 0.301 246 S C -0.248 174.338 174.600 -0.023 0.000 1.083 246 S CA -0.140 58.194 58.200 0.223 0.000 1.025 246 S CB 1.361 64.598 63.200 0.062 0.000 1.056 246 S HN 2.007 nan 8.310 nan 0.000 0.494 247 V N -0.527 119.127 119.914 -0.434 0.000 2.914 247 V HA 0.887 5.003 4.120 -0.005 0.000 0.314 247 V C -0.674 175.163 176.094 -0.427 0.000 1.084 247 V CA -1.030 61.006 62.300 -0.440 0.000 0.963 247 V CB 1.391 32.842 31.823 -0.621 0.000 1.025 247 V HN 0.862 nan 8.190 nan 0.000 0.432 248 V N 3.011 122.747 119.914 -0.297 0.000 2.370 248 V HA 0.859 4.976 4.120 -0.005 0.000 0.283 248 V C 0.182 176.092 176.094 -0.307 0.000 1.023 248 V CA -0.130 62.002 62.300 -0.280 0.000 0.857 248 V CB 0.754 32.474 31.823 -0.172 0.000 0.985 248 V HN 1.309 nan 8.190 nan 0.000 0.443 249 V N 2.136 121.813 119.914 -0.394 0.000 3.182 249 V HA 0.798 4.915 4.120 -0.005 0.000 0.308 249 V C -2.926 172.985 176.094 -0.305 0.000 1.240 249 V CA -2.541 59.497 62.300 -0.436 0.000 1.063 249 V CB 2.567 33.777 31.823 -1.022 0.000 1.076 249 V HN 0.628 nan 8.190 nan 0.000 0.446 250 P HA 0.287 nan 4.420 nan 0.000 0.282 250 P C -0.529 176.703 177.300 -0.112 0.000 1.262 250 P CA -0.125 62.904 63.100 -0.117 0.000 0.773 250 P CB 1.042 32.721 31.700 -0.036 0.000 0.879 251 L N 1.358 122.520 121.223 -0.102 0.000 2.453 251 L HA 0.583 4.920 4.340 -0.005 0.000 0.261 251 L C 1.148 178.026 176.870 0.015 0.000 1.179 251 L CA 0.577 55.387 54.840 -0.050 0.000 0.813 251 L CB -0.960 41.058 42.059 -0.068 0.000 1.110 251 L HN 0.771 nan 8.230 nan 0.000 0.466 252 G N 2.049 110.888 108.800 0.065 0.000 2.420 252 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.221 252 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.221 252 G C 0.692 175.657 174.900 0.108 0.000 1.117 252 G CA 0.279 45.429 45.100 0.082 0.000 0.657 252 G HN 0.660 nan 8.290 nan 0.000 0.512 253 K N 1.105 121.565 120.400 0.100 0.000 3.016 253 K HA 0.393 4.709 4.320 -0.005 0.000 0.226 253 K C 0.487 177.213 176.600 0.209 0.000 1.245 253 K CA -0.116 56.261 56.287 0.149 0.000 1.174 253 K CB 0.652 33.239 32.500 0.146 0.000 1.572 253 K HN 0.406 nan 8.250 nan 0.000 0.462 254 E N 0.120 120.454 120.200 0.223 0.000 2.447 254 E HA -0.080 4.266 4.350 -0.005 0.000 0.195 254 E C 1.113 177.927 176.600 0.356 0.000 1.028 254 E CA 0.507 57.075 56.400 0.280 0.000 0.876 254 E CB 0.375 30.293 29.700 0.364 0.000 0.885 254 E HN 0.258 nan 8.360 nan 0.000 0.500 255 Q N 0.290 120.260 119.800 0.284 0.000 2.230 255 Q HA -0.026 4.311 4.340 -0.005 0.000 0.202 255 Q C 1.333 177.470 176.000 0.228 0.000 0.963 255 Q CA 0.793 56.732 55.803 0.228 0.000 0.866 255 Q CB -0.081 28.748 28.738 0.152 0.000 0.931 255 Q HN 0.130 nan 8.270 nan 0.000 0.452 256 N N -0.471 118.387 118.700 0.262 0.000 2.348 256 N HA -0.109 4.628 4.740 -0.005 0.000 0.185 256 N C -0.600 174.916 175.510 0.010 0.000 1.019 256 N CA 0.900 54.035 53.050 0.143 0.000 0.880 256 N CB 0.065 38.652 38.487 0.167 0.000 0.965 256 N HN 0.274 nan 8.380 nan 0.000 0.437 257 Y N -1.180 119.221 120.300 0.167 0.000 2.409 257 Y HA 0.468 5.015 4.550 -0.006 0.000 0.339 257 Y C 0.549 176.687 175.900 0.396 0.000 1.033 257 Y CA -0.927 57.321 58.100 0.247 0.000 1.094 257 Y CB 2.047 40.588 38.460 0.135 0.000 1.210 257 Y HN -0.320 nan 8.280 nan 0.000 0.456 258 T N 1.648 116.558 114.554 0.594 0.000 2.993 258 T HA 0.414 4.761 4.350 -0.005 0.000 0.312 258 T C -1.574 173.194 174.700 0.113 0.000 1.115 258 T CA -0.554 61.770 62.100 0.374 0.000 1.027 258 T CB 0.642 69.614 68.868 0.173 0.000 1.116 258 T HN 0.868 nan 8.240 nan 0.000 0.464 259 c N 5.207 123.619 118.600 -0.312 0.000 2.341 259 c HA 0.852 5.419 4.570 -0.005 0.000 0.338 259 c C -0.095 173.779 174.090 -0.359 0.000 1.257 259 c CA -0.457 55.387 56.329 -0.809 0.000 1.883 259 c CB -0.199 41.558 42.510 -1.254 0.000 2.334 259 c HN 1.046 nan 8.230 nan 0.000 0.524 260 R N 3.529 123.859 120.500 -0.283 0.000 2.670 260 R HA 0.776 5.112 4.340 -0.005 0.000 0.289 260 R C -1.540 174.661 176.300 -0.164 0.000 0.965 260 R CA -0.607 55.373 56.100 -0.201 0.000 0.899 260 R CB 2.261 32.480 30.300 -0.135 0.000 1.173 260 R HN 0.604 nan 8.270 nan 0.000 0.456 261 V N 3.303 123.061 119.914 -0.260 0.000 2.483 261 V HA 0.390 4.506 4.120 -0.005 0.000 0.297 261 V C -1.359 174.594 176.094 -0.234 0.000 1.027 261 V CA -0.903 61.307 62.300 -0.149 0.000 0.855 261 V CB 1.383 33.125 31.823 -0.136 0.000 0.995 261 V HN 0.616 nan 8.190 nan 0.000 0.424 262 Y N 3.678 123.924 120.300 -0.090 0.000 2.334 262 Y HA 0.677 5.223 4.550 -0.006 0.000 0.336 262 Y C 0.114 176.001 175.900 -0.022 0.000 0.960 262 Y CA -0.465 57.600 58.100 -0.057 0.000 1.164 262 Y CB 1.153 39.570 38.460 -0.072 0.000 1.155 262 Y HN 0.682 nan 8.280 nan 0.000 0.478 263 H N 2.402 121.469 119.070 -0.006 0.000 3.026 263 H HA 0.179 4.731 4.556 -0.006 0.000 0.352 263 H C 0.291 175.608 175.328 -0.019 0.000 1.090 263 H CA -0.401 55.618 56.048 -0.048 0.000 1.268 263 H CB 1.737 31.435 29.762 -0.107 0.000 1.816 263 H HN 0.843 nan 8.280 nan 0.000 0.518 264 E N 2.550 122.479 120.200 -0.451 0.000 2.172 264 E HA -0.221 4.126 4.350 -0.005 0.000 0.213 264 E C 1.555 178.125 176.600 -0.049 0.000 1.051 264 E CA 1.958 58.207 56.400 -0.252 0.000 0.860 264 E CB -0.065 29.432 29.700 -0.337 0.000 0.755 264 E HN 0.731 nan 8.360 nan 0.000 0.462 265 G N -0.261 108.613 108.800 0.123 0.000 3.026 265 G HA2 0.089 4.045 3.960 -0.005 0.000 0.208 265 G HA3 0.089 4.045 3.960 -0.005 0.000 0.208 265 G C 0.043 175.037 174.900 0.156 0.000 1.169 265 G CA -0.287 44.931 45.100 0.197 0.000 0.788 265 G HN -0.071 nan 8.290 nan 0.000 0.533 266 L N 1.515 122.814 121.223 0.126 0.000 2.275 266 L HA 0.374 4.711 4.340 -0.005 0.000 0.288 266 L C -0.771 176.116 176.870 0.028 0.000 1.046 266 L CA -2.465 52.413 54.840 0.064 0.000 0.805 266 L CB 1.653 43.733 42.059 0.036 0.000 1.193 266 L HN -0.111 nan 8.230 nan 0.000 0.426 267 P HA -0.176 nan 4.420 nan 0.000 0.217 267 P C -0.474 176.820 177.300 -0.009 0.000 1.148 267 P CA 1.212 64.316 63.100 0.007 0.000 0.834 267 P CB 0.296 32.000 31.700 0.006 0.000 0.783 268 E N -3.208 116.977 120.200 -0.025 0.000 2.409 268 E HA 0.441 4.788 4.350 -0.005 0.000 0.280 268 E C -3.282 173.257 176.600 -0.103 0.000 1.079 268 E CA -2.489 53.879 56.400 -0.054 0.000 0.840 268 E CB 0.167 29.837 29.700 -0.050 0.000 1.309 268 E HN -0.265 nan 8.360 nan 0.000 0.447 269 P HA -0.028 nan 4.420 nan 0.000 0.269 269 P C -0.711 176.453 177.300 -0.226 0.000 1.205 269 P CA 0.202 63.095 63.100 -0.344 0.000 0.780 269 P CB 0.374 31.712 31.700 -0.603 0.000 0.858 270 L N 1.518 122.606 121.223 -0.226 0.000 2.289 270 L HA 0.343 4.680 4.340 -0.005 0.000 0.285 270 L C 0.293 177.069 176.870 -0.157 0.000 1.049 270 L CA -0.242 54.513 54.840 -0.141 0.000 0.804 270 L CB 1.056 43.057 42.059 -0.096 0.000 1.195 270 L HN 0.309 nan 8.230 nan 0.000 0.428 271 T N 4.814 119.305 114.554 -0.105 0.000 2.794 271 T HA 0.719 5.066 4.350 -0.005 0.000 0.280 271 T C -0.408 174.267 174.700 -0.042 0.000 0.987 271 T CA -0.564 61.486 62.100 -0.083 0.000 0.993 271 T CB 1.277 70.111 68.868 -0.056 0.000 0.939 271 T HN 0.470 nan 8.240 nan 0.000 0.449 272 L N 0.278 121.481 121.223 -0.033 0.000 2.466 272 L HA 0.805 5.141 4.340 -0.005 0.000 0.258 272 L C -0.953 175.967 176.870 0.085 0.000 0.973 272 L CA -1.366 53.487 54.840 0.022 0.000 0.826 272 L CB 2.186 44.266 42.059 0.034 0.000 1.372 272 L HN 0.378 nan 8.230 nan 0.000 0.409 273 R N 0.679 121.261 120.500 0.137 0.000 2.832 273 R HA 0.383 4.720 4.340 -0.005 0.000 0.271 273 R C -1.545 174.920 176.300 0.276 0.000 0.996 273 R CA -0.687 55.563 56.100 0.250 0.000 0.977 273 R CB 2.103 32.522 30.300 0.199 0.000 1.168 273 R HN 0.789 nan 8.270 nan 0.000 0.482 274 W N 3.098 124.540 121.300 0.237 0.000 2.397 274 W HA -0.018 4.639 4.660 -0.006 0.000 0.327 274 W C -0.568 176.013 176.519 0.104 0.000 1.421 274 W CA 0.138 57.598 57.345 0.191 0.000 1.288 274 W CB 0.454 30.040 29.460 0.209 0.000 1.312 274 W HN 0.388 nan 8.180 nan 0.000 0.559 275 E N 9.135 128.791 120.200 -0.907 0.000 2.089 275 E HA 0.143 4.490 4.350 -0.005 0.000 0.284 275 E C -1.594 174.098 176.600 -1.513 0.000 1.023 275 E CA -1.681 54.168 56.400 -0.919 0.000 0.819 275 E CB 0.400 29.864 29.700 -0.393 0.000 1.076 275 E HN 0.302 nan 8.360 nan 0.000 0.396 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.416 63.100 -1.140 0.000 0.800 276 P CB 0.000 31.358 31.700 -0.570 0.000 0.726