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 3bvn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AVSRPGRGEP RFISVGYVDD TQFVRFDSDA ASPREEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQICKTN TQTDRESLRN LRGYYNQSEA GSHTLQWMYG DATA SEQUENCE cDVGPDGRLL RGYNQFAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE REAEQLRAYL EGTcVEWLRR HLENGKETLQ RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEPS 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 3.951 3.960 -0.015 0.000 0.244 1 G C 0.000 174.743 174.900 -0.262 0.000 0.946 1 G CA 0.000 45.030 45.100 -0.116 0.000 0.502 2 S N 0.745 116.209 115.700 -0.393 0.000 2.617 2 S HA 0.791 5.252 4.470 -0.015 0.000 0.283 2 S C -0.868 173.344 174.600 -0.647 0.000 1.189 2 S CA -0.546 57.457 58.200 -0.329 0.000 1.036 2 S CB 0.877 63.991 63.200 -0.143 0.000 1.014 2 S HN 0.506 nan 8.310 nan 0.000 0.522 3 H N 0.201 119.283 119.070 0.019 0.000 2.949 3 H HA 0.715 5.263 4.556 -0.013 0.000 0.356 3 H C -0.657 174.703 175.328 0.053 0.000 1.212 3 H CA -0.778 55.290 56.048 0.033 0.000 1.136 3 H CB 1.877 31.652 29.762 0.022 0.000 1.869 3 H HN 0.690 nan 8.280 nan 0.000 0.556 4 S N 0.570 116.389 115.700 0.198 0.000 2.550 4 S HA 0.517 4.978 4.470 -0.015 0.000 0.270 4 S C -0.960 173.733 174.600 0.154 0.000 1.145 4 S CA -0.982 57.310 58.200 0.152 0.000 0.852 4 S CB 2.509 65.774 63.200 0.109 0.000 1.119 4 S HN 0.630 nan 8.310 nan 0.000 0.465 5 M N 2.706 122.384 119.600 0.131 0.000 2.259 5 M HA 0.626 5.097 4.480 -0.015 0.000 0.304 5 M C -1.386 174.913 176.300 -0.001 0.000 1.019 5 M CA -0.336 55.035 55.300 0.118 0.000 0.922 5 M CB 1.407 34.105 32.600 0.164 0.000 1.600 5 M HN 0.785 nan 8.290 nan 0.000 0.433 6 R N 3.364 123.798 120.500 -0.111 0.000 2.807 6 R HA 0.528 4.859 4.340 -0.015 0.000 0.276 6 R C -1.966 173.900 176.300 -0.725 0.000 0.979 6 R CA -0.663 55.175 56.100 -0.436 0.000 0.928 6 R CB 2.169 32.152 30.300 -0.528 0.000 1.191 6 R HN 0.689 nan 8.270 nan 0.000 0.471 7 Y N 0.595 120.360 120.300 -0.892 0.000 2.485 7 Y HA 0.512 5.054 4.550 -0.015 0.000 0.345 7 Y C -0.554 174.783 175.900 -0.937 0.000 0.998 7 Y CA -0.655 56.974 58.100 -0.784 0.000 1.059 7 Y CB 1.782 39.665 38.460 -0.961 0.000 1.234 7 Y HN 0.387 nan 8.280 nan 0.000 0.461 8 F N 2.599 122.547 119.950 -0.003 0.000 2.579 8 F HA 0.445 4.963 4.527 -0.016 0.000 0.325 8 F C -1.395 174.471 175.800 0.111 0.000 1.162 8 F CA -1.097 56.943 58.000 0.067 0.000 0.946 8 F CB 1.038 40.055 39.000 0.028 0.000 1.211 8 F HN 0.276 nan 8.300 nan 0.000 0.447 9 Y N 1.044 121.497 120.300 0.256 0.000 2.352 9 Y HA 0.587 5.127 4.550 -0.016 0.000 0.339 9 Y C 0.141 176.246 175.900 0.341 0.000 0.992 9 Y CA -1.145 57.152 58.100 0.328 0.000 1.100 9 Y CB 2.251 40.978 38.460 0.445 0.000 1.192 9 Y HN 0.402 nan 8.280 nan 0.000 0.458 10 T N 3.044 117.854 114.554 0.426 0.000 2.809 10 T HA 0.743 5.084 4.350 -0.015 0.000 0.284 10 T C -0.680 174.178 174.700 0.263 0.000 0.992 10 T CA -0.723 61.560 62.100 0.305 0.000 0.957 10 T CB 0.838 69.819 68.868 0.189 0.000 0.942 10 T HN 0.691 nan 8.240 nan 0.000 0.439 11 A N 3.280 126.223 122.820 0.204 0.000 2.304 11 A HA 0.760 5.071 4.320 -0.015 0.000 0.314 11 A C -0.620 176.908 177.584 -0.092 0.000 1.187 11 A CA -0.612 51.396 52.037 -0.047 0.000 0.810 11 A CB 0.793 19.871 19.000 0.130 0.000 1.183 11 A HN 0.669 nan 8.150 nan 0.000 0.487 12 V N 2.974 122.752 119.914 -0.227 0.000 2.444 12 V HA 0.484 4.595 4.120 -0.015 0.000 0.294 12 V C 0.545 176.552 176.094 -0.145 0.000 1.022 12 V CA -0.416 61.814 62.300 -0.118 0.000 0.850 12 V CB 1.712 33.487 31.823 -0.080 0.000 0.992 12 V HN 1.064 nan 8.190 nan 0.000 0.426 13 S N 5.440 121.108 115.700 -0.053 0.000 2.584 13 S HA 0.685 5.146 4.470 -0.015 0.000 0.273 13 S C -0.137 174.441 174.600 -0.035 0.000 1.311 13 S CA -0.787 57.397 58.200 -0.026 0.000 1.034 13 S CB 0.808 64.044 63.200 0.060 0.000 0.939 13 S HN 0.875 nan 8.310 nan 0.000 0.513 14 R N 0.758 121.244 120.500 -0.024 0.000 2.575 14 R HA 0.401 4.732 4.340 -0.015 0.000 0.292 14 R C -3.272 173.023 176.300 -0.009 0.000 1.246 14 R CA -1.752 54.332 56.100 -0.026 0.000 0.973 14 R CB 0.874 31.155 30.300 -0.031 0.000 1.187 14 R HN 0.437 nan 8.270 nan 0.000 0.478 15 P HA -0.049 nan 4.420 nan 0.000 0.264 15 P C 0.797 178.096 177.300 -0.001 0.000 1.193 15 P CA 1.306 64.407 63.100 0.002 0.000 0.763 15 P CB 0.945 32.644 31.700 -0.001 0.000 0.810 16 G N 4.057 112.861 108.800 0.005 0.000 2.216 16 G HA2 -0.325 3.626 3.960 -0.015 0.000 0.269 16 G HA3 -0.325 3.626 3.960 -0.015 0.000 0.269 16 G C 0.660 175.562 174.900 0.003 0.000 0.981 16 G CA 0.212 45.315 45.100 0.004 0.000 0.658 16 G HN 0.663 nan 8.290 nan 0.000 0.539 17 R N -0.053 120.448 120.500 0.002 0.000 2.767 17 R HA 0.488 4.819 4.340 -0.015 0.000 0.377 17 R C 1.305 177.610 176.300 0.008 0.000 1.151 17 R CA 0.223 56.323 56.100 0.001 0.000 1.046 17 R CB 0.305 30.600 30.300 -0.007 0.000 1.404 17 R HN 1.261 nan 8.270 nan 0.000 0.580 18 G N 1.230 110.039 108.800 0.015 0.000 2.584 18 G HA2 -0.249 3.702 3.960 -0.015 0.000 0.229 18 G HA3 -0.249 3.702 3.960 -0.015 0.000 0.229 18 G C -0.486 174.436 174.900 0.037 0.000 1.320 18 G CA -0.737 44.378 45.100 0.025 0.000 0.891 18 G HN 0.234 nan 8.290 nan 0.000 0.573 19 E N 1.991 122.226 120.200 0.058 0.000 2.409 19 E HA 0.305 4.646 4.350 -0.015 0.000 0.257 19 E C -1.568 175.077 176.600 0.075 0.000 1.150 19 E CA -0.620 55.835 56.400 0.092 0.000 0.942 19 E CB 0.540 30.321 29.700 0.135 0.000 0.979 19 E HN 0.437 nan 8.360 nan 0.000 0.447 20 P HA 0.105 nan 4.420 nan 0.000 0.274 20 P C -0.341 176.869 177.300 -0.149 0.000 1.260 20 P CA -0.268 62.781 63.100 -0.086 0.000 0.793 20 P CB 0.620 32.205 31.700 -0.192 0.000 1.048 21 R N 0.265 120.593 120.500 -0.286 0.000 2.407 21 R HA 0.542 4.873 4.340 -0.015 0.000 0.303 21 R C -1.385 174.690 176.300 -0.375 0.000 0.981 21 R CA -0.286 55.706 56.100 -0.179 0.000 0.905 21 R CB -0.136 30.112 30.300 -0.086 0.000 1.099 21 R HN 0.287 nan 8.270 nan 0.000 0.459 22 F N 5.448 125.478 119.950 0.133 0.000 2.499 22 F HA 0.512 5.030 4.527 -0.015 0.000 0.333 22 F C -0.385 175.529 175.800 0.189 0.000 1.138 22 F CA -0.590 57.541 58.000 0.217 0.000 0.945 22 F CB 1.426 40.623 39.000 0.327 0.000 1.181 22 F HN 0.243 nan 8.300 nan 0.000 0.435 23 I N 3.145 123.903 120.570 0.314 0.000 2.466 23 I HA 0.514 4.675 4.170 -0.015 0.000 0.289 23 I C -0.837 175.402 176.117 0.203 0.000 1.026 23 I CA -0.474 60.948 61.300 0.203 0.000 1.078 23 I CB 2.143 40.203 38.000 0.101 0.000 1.249 23 I HN 0.587 nan 8.210 nan 0.000 0.429 24 S N 5.636 121.420 115.700 0.139 0.000 2.540 24 S HA 0.863 5.324 4.470 -0.015 0.000 0.275 24 S C -0.686 173.889 174.600 -0.042 0.000 1.123 24 S CA -0.748 57.416 58.200 -0.060 0.000 0.907 24 S CB 1.998 64.855 63.200 -0.572 0.000 1.081 24 S HN 0.483 nan 8.310 nan 0.000 0.476 25 V N -0.965 118.955 119.914 0.010 0.000 3.046 25 V HA 1.052 5.163 4.120 -0.015 0.000 0.316 25 V C 0.164 176.263 176.094 0.008 0.000 1.104 25 V CA -0.541 61.770 62.300 0.017 0.000 1.006 25 V CB 1.376 33.268 31.823 0.115 0.000 1.058 25 V HN 1.334 nan 8.190 nan 0.000 0.440 26 G N 0.250 108.888 108.800 -0.270 0.000 2.566 26 G HA2 0.697 4.648 3.960 -0.015 0.000 0.311 26 G HA3 0.697 4.648 3.960 -0.015 0.000 0.311 26 G C -2.120 172.603 174.900 -0.294 0.000 1.322 26 G CA -0.556 44.199 45.100 -0.576 0.000 0.969 26 G HN 0.663 nan 8.290 nan 0.000 0.490 27 Y N 0.522 120.848 120.300 0.043 0.000 2.442 27 Y HA 0.512 5.053 4.550 -0.014 0.000 0.344 27 Y C -0.207 175.919 175.900 0.376 0.000 0.976 27 Y CA -0.741 57.565 58.100 0.343 0.000 1.040 27 Y CB 2.963 41.612 38.460 0.314 0.000 1.228 27 Y HN 0.377 nan 8.280 nan 0.000 0.451 28 V N 4.783 125.022 119.914 0.542 0.000 2.334 28 V HA 0.298 4.408 4.120 -0.015 0.000 0.281 28 V C -0.214 176.114 176.094 0.389 0.000 1.016 28 V CA -0.698 61.798 62.300 0.325 0.000 0.832 28 V CB 0.739 32.663 31.823 0.168 0.000 0.999 28 V HN 0.989 nan 8.190 nan 0.000 0.439 29 D N 3.349 123.944 120.400 0.325 0.000 3.845 29 D HA -0.227 4.404 4.640 -0.015 0.000 0.144 29 D C 0.520 177.048 176.300 0.380 0.000 0.889 29 D CA 1.808 55.985 54.000 0.295 0.000 1.096 29 D CB -0.314 40.676 40.800 0.315 0.000 0.515 29 D HN 0.698 nan 8.370 nan 0.000 0.525 30 D N 0.590 121.250 120.400 0.435 0.000 2.388 30 D HA 0.127 4.757 4.640 -0.015 0.000 0.221 30 D C -0.222 176.561 176.300 0.805 0.000 1.133 30 D CA 0.408 54.740 54.000 0.553 0.000 0.831 30 D CB 0.318 41.321 40.800 0.337 0.000 0.962 30 D HN 0.040 nan 8.370 nan 0.000 0.502 31 T N 1.198 116.166 114.554 0.690 0.000 2.788 31 T HA 0.153 4.494 4.350 -0.015 0.000 0.296 31 T C 0.108 174.880 174.700 0.120 0.000 1.009 31 T CA -0.488 61.869 62.100 0.429 0.000 0.949 31 T CB 2.295 71.414 68.868 0.419 0.000 0.946 31 T HN -0.028 nan 8.240 nan 0.000 0.453 32 Q N 2.362 121.948 119.800 -0.356 0.000 2.392 32 Q HA 0.277 4.607 4.340 -0.015 0.000 0.262 32 Q C -0.122 175.759 176.000 -0.199 0.000 1.003 32 Q CA 0.097 55.453 55.803 -0.745 0.000 0.888 32 Q CB 0.321 28.608 28.738 -0.752 0.000 1.260 32 Q HN 0.835 nan 8.270 nan 0.000 0.435 33 F N 1.135 120.874 119.950 -0.352 0.000 2.975 33 F HA 0.503 5.021 4.527 -0.016 0.000 0.366 33 F C -0.994 174.662 175.800 -0.240 0.000 1.071 33 F CA -0.462 57.305 58.000 -0.389 0.000 1.102 33 F CB 0.719 39.351 39.000 -0.613 0.000 1.176 33 F HN 0.238 nan 8.300 nan 0.000 0.545 34 V N 1.973 121.431 119.914 -0.759 0.000 3.048 34 V HA 0.625 4.736 4.120 -0.015 0.000 0.303 34 V C -1.272 174.652 176.094 -0.284 0.000 1.214 34 V CA -0.831 61.179 62.300 -0.483 0.000 0.984 34 V CB 2.790 34.176 31.823 -0.729 0.000 1.054 34 V HN 0.482 nan 8.190 nan 0.000 0.430 35 R N 3.634 124.074 120.500 -0.099 0.000 2.740 35 R HA 0.792 5.123 4.340 -0.015 0.000 0.273 35 R C -2.297 174.056 176.300 0.089 0.000 0.998 35 R CA -0.636 55.444 56.100 -0.034 0.000 0.900 35 R CB 2.248 32.511 30.300 -0.062 0.000 1.223 35 R HN 0.559 nan 8.270 nan 0.000 0.466 36 F N 1.874 121.788 119.950 -0.059 0.000 2.588 36 F HA 0.422 4.940 4.527 -0.015 0.000 0.318 36 F C -1.852 173.953 175.800 0.009 0.000 1.155 36 F CA -0.557 57.428 58.000 -0.026 0.000 0.967 36 F CB 2.308 41.289 39.000 -0.031 0.000 1.236 36 F HN 0.708 nan 8.300 nan 0.000 0.455 37 D N 2.892 122.843 120.400 -0.748 0.000 2.696 37 D HA 0.189 4.820 4.640 -0.015 0.000 0.251 37 D C 0.341 176.239 176.300 -0.669 0.000 1.188 37 D CA -0.088 53.624 54.000 -0.480 0.000 0.876 37 D CB 2.242 42.899 40.800 -0.238 0.000 1.334 37 D HN 0.531 nan 8.370 nan 0.000 0.540 38 S N 2.212 117.697 115.700 -0.359 0.000 2.555 38 S HA -0.072 4.389 4.470 -0.015 0.000 0.230 38 S C 0.655 175.213 174.600 -0.071 0.000 0.978 38 S CA 0.499 58.608 58.200 -0.152 0.000 0.934 38 S CB 0.154 63.506 63.200 0.254 0.000 0.766 38 S HN 0.327 nan 8.310 nan 0.000 0.533 39 D N 1.652 121.999 120.400 -0.088 0.000 2.369 39 D HA 0.470 5.101 4.640 -0.015 0.000 0.211 39 D C 0.674 176.928 176.300 -0.077 0.000 1.077 39 D CA 0.160 54.129 54.000 -0.052 0.000 0.842 39 D CB 0.520 41.301 40.800 -0.032 0.000 0.947 39 D HN 0.563 nan 8.370 nan 0.000 0.509 40 A N 0.459 123.203 122.820 -0.128 0.000 2.366 40 A HA 0.524 4.835 4.320 -0.015 0.000 0.249 40 A C 1.799 179.335 177.584 -0.080 0.000 1.084 40 A CA 0.274 52.242 52.037 -0.115 0.000 0.794 40 A CB 0.469 19.373 19.000 -0.161 0.000 1.034 40 A HN 0.146 nan 8.150 nan 0.000 0.491 41 A N 1.224 124.007 122.820 -0.061 0.000 1.894 41 A HA -0.074 4.237 4.320 -0.015 0.000 0.220 41 A C 1.413 178.976 177.584 -0.034 0.000 1.237 41 A CA 2.526 54.538 52.037 -0.041 0.000 0.660 41 A CB -0.877 18.100 19.000 -0.038 0.000 0.835 41 A HN 2.116 nan 8.150 nan 0.000 0.461 42 S N -0.906 114.770 115.700 -0.039 0.000 2.652 42 S HA 0.559 5.020 4.470 -0.015 0.000 0.252 42 S C -3.065 171.518 174.600 -0.028 0.000 1.219 42 S CA -1.536 56.652 58.200 -0.020 0.000 1.151 42 S CB 1.147 64.343 63.200 -0.007 0.000 1.080 42 S HN 0.091 nan 8.310 nan 0.000 0.481 43 P HA 0.111 nan 4.420 nan 0.000 0.259 43 P C -0.281 177.085 177.300 0.109 0.000 1.163 43 P CA 0.500 63.540 63.100 -0.100 0.000 0.760 43 P CB 0.144 31.794 31.700 -0.084 0.000 0.762 44 R N 0.622 121.193 120.500 0.119 0.000 2.690 44 R HA 0.498 4.829 4.340 -0.015 0.000 0.269 44 R C -1.154 175.349 176.300 0.339 0.000 1.037 44 R CA -1.203 55.060 56.100 0.272 0.000 0.877 44 R CB 0.773 31.140 30.300 0.113 0.000 1.255 44 R HN 0.123 nan 8.270 nan 0.000 0.467 45 E N 1.546 121.943 120.200 0.329 0.000 2.324 45 E HA 0.091 4.431 4.350 -0.015 0.000 0.271 45 E C -0.991 175.736 176.600 0.211 0.000 1.028 45 E CA 0.318 56.901 56.400 0.304 0.000 0.890 45 E CB 0.760 30.622 29.700 0.270 0.000 1.004 45 E HN 0.441 nan 8.360 nan 0.000 0.431 46 E N 5.395 125.664 120.200 0.115 0.000 2.227 46 E HA 0.381 4.722 4.350 -0.015 0.000 0.268 46 E C -2.269 174.311 176.600 -0.034 0.000 0.907 46 E CA -2.391 53.967 56.400 -0.070 0.000 0.786 46 E CB 1.724 31.364 29.700 -0.099 0.000 1.191 46 E HN 0.480 nan 8.360 nan 0.000 0.411 47 P HA 0.188 nan 4.420 nan 0.000 0.281 47 P C -0.352 176.887 177.300 -0.102 0.000 1.252 47 P CA -0.371 62.703 63.100 -0.042 0.000 0.778 47 P CB 1.015 32.635 31.700 -0.134 0.000 0.895 48 R N 1.364 121.793 120.500 -0.118 0.000 2.572 48 R HA 0.531 4.862 4.340 -0.015 0.000 0.370 48 R C -0.073 176.131 176.300 -0.160 0.000 1.005 48 R CA -0.316 55.698 56.100 -0.144 0.000 1.146 48 R CB 0.861 31.061 30.300 -0.167 0.000 1.390 48 R HN 0.571 nan 8.270 nan 0.000 0.553 49 A N 0.597 123.286 122.820 -0.218 0.000 2.520 49 A HA 0.596 4.907 4.320 -0.015 0.000 0.298 49 A C -2.332 175.061 177.584 -0.318 0.000 1.051 49 A CA -1.143 50.720 52.037 -0.290 0.000 0.690 49 A CB 1.888 20.591 19.000 -0.494 0.000 1.281 49 A HN -0.169 nan 8.150 nan 0.000 0.402 50 P HA -0.198 nan 4.420 nan 0.000 0.214 50 P C 1.691 178.990 177.300 -0.002 0.000 1.169 50 P CA 2.334 65.413 63.100 -0.035 0.000 0.908 50 P CB -0.214 31.522 31.700 0.060 0.000 0.791 51 W N -0.064 121.250 121.300 0.023 0.000 2.305 51 W HA -0.173 4.478 4.660 -0.015 0.000 0.308 51 W C 1.593 178.141 176.519 0.047 0.000 1.226 51 W CA 0.525 57.881 57.345 0.018 0.000 1.253 51 W CB -1.983 27.466 29.460 -0.020 0.000 1.146 51 W HN -0.092 nan 8.180 nan 0.000 0.507 52 I N 2.815 123.191 120.570 -0.322 0.000 3.241 52 I HA -0.214 3.946 4.170 -0.015 0.000 0.280 52 I C 2.241 178.471 176.117 0.188 0.000 1.320 52 I CA 1.329 62.528 61.300 -0.169 0.000 1.413 52 I CB -0.603 37.158 38.000 -0.399 0.000 1.060 52 I HN 0.155 nan 8.210 nan 0.000 0.500 53 E N -0.877 119.434 120.200 0.185 0.000 2.474 53 E HA -0.109 4.232 4.350 -0.015 0.000 0.195 53 E C 1.360 178.134 176.600 0.289 0.000 1.039 53 E CA 0.074 56.663 56.400 0.314 0.000 0.881 53 E CB -0.080 29.695 29.700 0.124 0.000 0.970 53 E HN 0.575 nan 8.360 nan 0.000 0.486 54 Q N 0.889 120.816 119.800 0.212 0.000 2.424 54 Q HA 0.107 4.438 4.340 -0.015 0.000 0.204 54 Q C 0.329 176.438 176.000 0.182 0.000 0.933 54 Q CA 0.275 56.181 55.803 0.171 0.000 0.929 54 Q CB -0.061 28.750 28.738 0.122 0.000 1.037 54 Q HN 0.096 nan 8.270 nan 0.000 0.511 55 E N 1.709 122.013 120.200 0.174 0.000 2.502 55 E HA 0.086 4.427 4.350 -0.015 0.000 0.261 55 E C 0.511 177.228 176.600 0.196 0.000 0.974 55 E CA 0.831 57.258 56.400 0.045 0.000 0.936 55 E CB 0.368 29.851 29.700 -0.362 0.000 0.926 55 E HN 0.431 nan 8.360 nan 0.000 0.459 56 G N 3.558 112.447 108.800 0.149 0.000 2.683 56 G HA2 0.043 3.994 3.960 -0.015 0.000 0.260 56 G HA3 0.043 3.994 3.960 -0.015 0.000 0.260 56 G C -1.201 173.884 174.900 0.308 0.000 1.238 56 G CA -0.729 44.498 45.100 0.212 0.000 0.934 56 G HN 0.361 nan 8.290 nan 0.000 0.534 57 P HA -0.116 nan 4.420 nan 0.000 0.220 57 P C 1.236 178.694 177.300 0.264 0.000 1.148 57 P CA 1.371 64.672 63.100 0.335 0.000 0.803 57 P CB 0.263 32.091 31.700 0.213 0.000 0.782 58 E N -0.341 119.973 120.200 0.190 0.000 2.031 58 E HA -0.245 4.096 4.350 -0.015 0.000 0.193 58 E C 2.219 178.892 176.600 0.121 0.000 0.994 58 E CA 0.909 57.396 56.400 0.145 0.000 0.800 58 E CB -0.984 28.796 29.700 0.134 0.000 0.752 58 E HN 0.065 nan 8.360 nan 0.000 0.447 59 Y N -0.108 120.172 120.300 -0.034 0.000 2.062 59 Y HA -0.315 4.226 4.550 -0.015 0.000 0.276 59 Y C 1.754 177.516 175.900 -0.230 0.000 1.189 59 Y CA 2.521 60.498 58.100 -0.204 0.000 1.130 59 Y CB -0.636 37.581 38.460 -0.405 0.000 0.959 59 Y HN 0.211 nan 8.280 nan 0.000 0.499 60 W N 0.618 122.009 121.300 0.151 0.000 2.355 60 W HA -0.188 4.463 4.660 -0.015 0.000 0.309 60 W C 2.324 178.819 176.519 -0.040 0.000 1.206 60 W CA 0.970 58.335 57.345 0.034 0.000 1.284 60 W CB -0.445 29.085 29.460 0.117 0.000 1.145 60 W HN 0.047 nan 8.180 nan 0.000 0.502 61 D N -0.035 120.491 120.400 0.209 0.000 2.144 61 D HA -0.149 4.482 4.640 -0.015 0.000 0.200 61 D C 1.994 178.305 176.300 0.019 0.000 0.978 61 D CA 1.273 55.339 54.000 0.110 0.000 0.833 61 D CB -0.428 40.435 40.800 0.105 0.000 0.961 61 D HN 0.054 nan 8.370 nan 0.000 0.470 62 R N 1.269 121.749 120.500 -0.033 0.000 2.070 62 R HA -0.070 4.261 4.340 -0.015 0.000 0.233 62 R C 1.745 177.951 176.300 -0.156 0.000 1.137 62 R CA 1.352 57.399 56.100 -0.089 0.000 0.945 62 R CB -0.326 29.908 30.300 -0.110 0.000 0.845 62 R HN 0.039 nan 8.270 nan 0.000 0.430 63 N N -0.670 117.879 118.700 -0.252 0.000 2.244 63 N HA -0.096 4.635 4.740 -0.015 0.000 0.183 63 N C 1.464 176.869 175.510 -0.176 0.000 1.016 63 N CA 1.774 54.660 53.050 -0.273 0.000 0.866 63 N CB -0.307 37.937 38.487 -0.405 0.000 0.980 63 N HN 0.297 nan 8.380 nan 0.000 0.430 64 T N 1.129 115.643 114.554 -0.067 0.000 2.746 64 T HA -0.166 4.175 4.350 -0.015 0.000 0.267 64 T C 1.910 176.554 174.700 -0.092 0.000 1.039 64 T CA 1.088 63.177 62.100 -0.019 0.000 1.142 64 T CB -0.083 68.838 68.868 0.089 0.000 0.866 64 T HN 0.347 nan 8.240 nan 0.000 0.444 65 Q N 0.306 120.060 119.800 -0.076 0.000 2.050 65 Q HA -0.066 4.265 4.340 -0.015 0.000 0.202 65 Q C 2.251 178.172 176.000 -0.130 0.000 0.980 65 Q CA 1.416 57.172 55.803 -0.079 0.000 0.840 65 Q CB -0.289 28.417 28.738 -0.053 0.000 0.898 65 Q HN 0.535 nan 8.270 nan 0.000 0.424 66 I N -0.049 120.426 120.570 -0.157 0.000 2.361 66 I HA -0.339 3.822 4.170 -0.015 0.000 0.251 66 I C 2.324 178.307 176.117 -0.223 0.000 1.133 66 I CA 0.623 61.823 61.300 -0.167 0.000 1.413 66 I CB -0.259 37.641 38.000 -0.167 0.000 1.073 66 I HN 0.401 nan 8.210 nan 0.000 0.424 67 C N 0.549 119.618 119.300 -0.385 0.000 2.466 67 C HA -0.081 4.370 4.460 -0.015 0.000 0.278 67 C C 2.777 177.409 174.990 -0.596 0.000 1.288 67 C CA 0.479 59.059 59.018 -0.729 0.000 1.722 67 C CB -0.737 25.982 27.740 -1.703 0.000 2.017 67 C HN 0.402 nan 8.230 nan 0.000 0.488 68 K N 0.507 120.692 120.400 -0.358 0.000 2.026 68 K HA -0.146 4.165 4.320 -0.015 0.000 0.208 68 K C 1.975 178.491 176.600 -0.140 0.000 1.048 68 K CA 1.871 58.084 56.287 -0.123 0.000 0.929 68 K CB -0.495 31.990 32.500 -0.025 0.000 0.713 68 K HN 0.500 nan 8.250 nan 0.000 0.439 69 T N 0.952 115.420 114.554 -0.143 0.000 2.684 69 T HA -0.182 4.159 4.350 -0.015 0.000 0.267 69 T C 1.639 176.246 174.700 -0.154 0.000 1.036 69 T CA 1.767 63.793 62.100 -0.122 0.000 1.148 69 T CB -0.474 68.331 68.868 -0.105 0.000 0.863 69 T HN 0.352 nan 8.240 nan 0.000 0.436 70 N N 0.480 119.077 118.700 -0.171 0.000 2.137 70 N HA -0.153 4.578 4.740 -0.015 0.000 0.190 70 N C 1.751 177.060 175.510 -0.335 0.000 1.017 70 N CA 1.769 54.721 53.050 -0.162 0.000 0.859 70 N CB -0.369 38.097 38.487 -0.035 0.000 1.002 70 N HN 0.218 nan 8.380 nan 0.000 0.428 71 T N 0.091 114.326 114.554 -0.530 0.000 2.737 71 T HA -0.148 4.193 4.350 -0.015 0.000 0.269 71 T C 1.569 175.988 174.700 -0.468 0.000 1.040 71 T CA 1.182 62.679 62.100 -1.006 0.000 1.142 71 T CB -0.163 68.386 68.868 -0.532 0.000 0.861 71 T HN 0.330 nan 8.240 nan 0.000 0.456 72 Q N 0.075 119.748 119.800 -0.212 0.000 2.089 72 Q HA 0.001 4.332 4.340 -0.015 0.000 0.195 72 Q C 2.802 178.774 176.000 -0.047 0.000 0.963 72 Q CA 1.546 57.303 55.803 -0.077 0.000 0.834 72 Q CB -1.229 27.475 28.738 -0.056 0.000 0.906 72 Q HN 0.599 nan 8.270 nan 0.000 0.452 73 T N 0.852 115.360 114.554 -0.077 0.000 2.788 73 T HA -0.147 4.194 4.350 -0.015 0.000 0.268 73 T C 0.911 175.603 174.700 -0.014 0.000 1.044 73 T CA 1.596 63.660 62.100 -0.059 0.000 1.139 73 T CB -0.088 68.721 68.868 -0.099 0.000 0.867 73 T HN 0.003 nan 8.240 nan 0.000 0.454 74 D N 0.018 120.438 120.400 0.034 0.000 2.340 74 D HA 0.164 4.795 4.640 -0.015 0.000 0.220 74 D C 2.127 178.598 176.300 0.285 0.000 1.039 74 D CA 0.042 54.148 54.000 0.176 0.000 0.866 74 D CB -0.172 40.829 40.800 0.335 0.000 0.913 74 D HN 0.399 nan 8.370 nan 0.000 0.523 75 R N 0.424 121.065 120.500 0.234 0.000 2.062 75 R HA -0.032 4.299 4.340 -0.015 0.000 0.226 75 R C 1.487 177.845 176.300 0.098 0.000 1.125 75 R CA 0.707 56.952 56.100 0.243 0.000 0.966 75 R CB 0.286 30.701 30.300 0.190 0.000 0.861 75 R HN 0.020 nan 8.270 nan 0.000 0.433 76 E N 0.319 120.545 120.200 0.042 0.000 2.204 76 E HA -0.079 4.262 4.350 -0.015 0.000 0.194 76 E C 1.920 178.484 176.600 -0.060 0.000 0.989 76 E CA 0.859 57.249 56.400 -0.017 0.000 0.824 76 E CB -0.027 29.657 29.700 -0.028 0.000 0.756 76 E HN 0.172 nan 8.360 nan 0.000 0.477 77 S N 0.985 116.664 115.700 -0.035 0.000 2.356 77 S HA -0.100 4.361 4.470 -0.015 0.000 0.223 77 S C 2.102 176.608 174.600 -0.157 0.000 1.032 77 S CA 0.803 58.948 58.200 -0.092 0.000 1.005 77 S CB -0.229 62.948 63.200 -0.037 0.000 0.867 77 S HN 0.206 nan 8.310 nan 0.000 0.449 78 L N 0.528 121.717 121.223 -0.057 0.000 2.191 78 L HA -0.079 4.252 4.340 -0.015 0.000 0.212 78 L C 2.635 179.440 176.870 -0.108 0.000 1.103 78 L CA 0.939 55.747 54.840 -0.054 0.000 0.769 78 L CB -0.257 41.837 42.059 0.060 0.000 0.908 78 L HN 0.158 nan 8.230 nan 0.000 0.438 79 R N 0.295 120.732 120.500 -0.106 0.000 2.061 79 R HA -0.101 4.230 4.340 -0.015 0.000 0.230 79 R C 2.186 178.329 176.300 -0.263 0.000 1.140 79 R CA 1.489 57.513 56.100 -0.126 0.000 0.940 79 R CB -0.224 30.023 30.300 -0.088 0.000 0.839 79 R HN 0.324 nan 8.270 nan 0.000 0.429 80 N N 0.297 118.780 118.700 -0.361 0.000 2.104 80 N HA -0.173 4.558 4.740 -0.015 0.000 0.190 80 N C 1.528 176.349 175.510 -1.149 0.000 1.024 80 N CA 0.952 53.590 53.050 -0.686 0.000 0.853 80 N CB -0.396 37.729 38.487 -0.604 0.000 1.008 80 N HN 0.095 nan 8.380 nan 0.000 0.424 81 L N 1.573 122.302 121.223 -0.823 0.000 2.012 81 L HA -0.094 4.237 4.340 -0.015 0.000 0.210 81 L C 2.391 178.990 176.870 -0.451 0.000 1.073 81 L CA 1.441 55.824 54.840 -0.761 0.000 0.748 81 L CB -0.918 40.570 42.059 -0.952 0.000 0.891 81 L HN 0.129 nan 8.230 nan 0.000 0.431 82 R N -0.966 119.349 120.500 -0.307 0.000 2.193 82 R HA -0.098 4.233 4.340 -0.015 0.000 0.229 82 R C 2.069 178.300 176.300 -0.116 0.000 1.110 82 R CA 1.279 57.306 56.100 -0.122 0.000 0.988 82 R CB -0.446 29.817 30.300 -0.061 0.000 0.871 82 R HN 0.435 nan 8.270 nan 0.000 0.458 83 G N -0.837 107.807 108.800 -0.260 0.000 2.426 83 G HA2 -0.190 3.761 3.960 -0.015 0.000 0.214 83 G HA3 -0.190 3.761 3.960 -0.015 0.000 0.214 83 G C 0.698 175.523 174.900 -0.125 0.000 1.156 83 G CA 0.191 45.168 45.100 -0.204 0.000 0.802 83 G HN 0.290 nan 8.290 nan 0.000 0.534 84 Y N -0.219 119.967 120.300 -0.190 0.000 2.274 84 Y HA 0.033 4.574 4.550 -0.015 0.000 0.290 84 Y C 1.780 177.452 175.900 -0.379 0.000 1.145 84 Y CA -0.058 57.846 58.100 -0.327 0.000 1.203 84 Y CB -0.614 37.549 38.460 -0.495 0.000 0.984 84 Y HN 0.274 nan 8.280 nan 0.000 0.533 85 Y N -0.098 120.259 120.300 0.095 0.000 2.524 85 Y HA 0.160 4.701 4.550 -0.015 0.000 0.266 85 Y C 0.880 176.801 175.900 0.036 0.000 1.180 85 Y CA -0.617 57.529 58.100 0.076 0.000 1.244 85 Y CB -0.541 37.981 38.460 0.104 0.000 1.125 85 Y HN 0.088 nan 8.280 nan 0.000 0.524 86 N N 1.599 120.365 118.700 0.109 0.000 2.714 86 N HA -0.254 4.477 4.740 -0.015 0.000 0.252 86 N C -0.890 174.668 175.510 0.080 0.000 1.014 86 N CA 0.592 53.684 53.050 0.070 0.000 0.735 86 N CB -0.883 37.641 38.487 0.061 0.000 0.924 86 N HN 0.504 nan 8.380 nan 0.000 0.540 87 Q N -0.057 119.789 119.800 0.077 0.000 2.235 87 Q HA 0.345 4.676 4.340 -0.015 0.000 0.250 87 Q C 0.188 176.236 176.000 0.081 0.000 0.909 87 Q CA -0.570 55.279 55.803 0.075 0.000 0.910 87 Q CB 1.361 30.101 28.738 0.003 0.000 1.223 87 Q HN 0.359 nan 8.270 nan 0.000 0.432 88 S N 1.403 117.165 115.700 0.103 0.000 2.558 88 S HA -0.083 4.378 4.470 -0.015 0.000 0.287 88 S C 0.952 175.617 174.600 0.107 0.000 1.321 88 S CA -0.112 58.142 58.200 0.089 0.000 1.048 88 S CB 0.400 63.650 63.200 0.084 0.000 0.844 88 S HN 0.671 nan 8.310 nan 0.000 0.512 89 E N 2.899 123.142 120.200 0.072 0.000 2.489 89 E HA 0.122 4.463 4.350 -0.015 0.000 0.193 89 E C 1.250 177.886 176.600 0.059 0.000 1.057 89 E CA 0.544 56.987 56.400 0.071 0.000 0.866 89 E CB -0.212 29.514 29.700 0.042 0.000 0.916 89 E HN 0.585 nan 8.360 nan 0.000 0.500 90 A N 1.443 124.293 122.820 0.051 0.000 2.147 90 A HA 0.305 4.616 4.320 -0.015 0.000 0.211 90 A C 1.406 178.989 177.584 -0.001 0.000 1.160 90 A CA 0.500 52.550 52.037 0.022 0.000 0.781 90 A CB -0.132 18.877 19.000 0.016 0.000 0.842 90 A HN 0.259 nan 8.150 nan 0.000 0.475 91 G N -0.749 108.060 108.800 0.015 0.000 2.562 91 G HA2 0.423 4.374 3.960 -0.015 0.000 0.275 91 G HA3 0.423 4.374 3.960 -0.015 0.000 0.275 91 G C -0.204 174.549 174.900 -0.245 0.000 1.196 91 G CA 0.224 45.254 45.100 -0.116 0.000 0.908 91 G HN 0.229 nan 8.290 nan 0.000 0.524 92 S N -0.450 114.992 115.700 -0.431 0.000 2.454 92 S HA 0.598 5.059 4.470 -0.015 0.000 0.306 92 S C -0.750 173.472 174.600 -0.630 0.000 1.100 92 S CA -0.801 57.190 58.200 -0.348 0.000 1.087 92 S CB 0.415 63.498 63.200 -0.195 0.000 1.019 92 S HN 0.579 nan 8.310 nan 0.000 0.480 93 H N 1.626 120.683 119.070 -0.023 0.000 2.865 93 H HA 0.490 5.037 4.556 -0.015 0.000 0.372 93 H C -0.769 174.547 175.328 -0.019 0.000 1.173 93 H CA -0.588 55.422 56.048 -0.062 0.000 1.147 93 H CB 1.923 31.695 29.762 0.017 0.000 1.805 93 H HN 0.517 nan 8.280 nan 0.000 0.553 94 T N 2.341 116.926 114.554 0.051 0.000 2.824 94 T HA 0.307 4.648 4.350 -0.015 0.000 0.282 94 T C -0.543 174.288 174.700 0.217 0.000 0.993 94 T CA -0.664 61.491 62.100 0.092 0.000 0.967 94 T CB 1.431 70.319 68.868 0.033 0.000 0.960 94 T HN 0.183 nan 8.240 nan 0.000 0.441 95 L N 3.550 124.934 121.223 0.268 0.000 2.325 95 L HA 0.561 4.892 4.340 -0.015 0.000 0.281 95 L C -0.668 176.408 176.870 0.344 0.000 1.004 95 L CA -0.188 54.857 54.840 0.342 0.000 0.823 95 L CB 1.432 43.669 42.059 0.296 0.000 1.236 95 L HN 0.627 nan 8.230 nan 0.000 0.415 96 Q N 3.689 123.714 119.800 0.374 0.000 2.342 96 Q HA 0.486 4.817 4.340 -0.015 0.000 0.267 96 Q C -1.901 174.375 176.000 0.460 0.000 1.038 96 Q CA -0.457 55.583 55.803 0.395 0.000 0.832 96 Q CB 2.565 31.489 28.738 0.310 0.000 1.323 96 Q HN 0.673 nan 8.270 nan 0.000 0.448 97 W N 4.583 126.001 121.300 0.196 0.000 2.781 97 W HA 0.596 5.246 4.660 -0.015 0.000 0.333 97 W C -1.952 174.618 176.519 0.085 0.000 1.047 97 W CA -0.886 56.400 57.345 -0.098 0.000 1.236 97 W CB 1.572 30.906 29.460 -0.209 0.000 1.394 97 W HN 0.497 nan 8.180 nan 0.000 0.466 98 M N 8.117 127.743 119.600 0.044 0.000 2.457 98 M HA 0.501 4.972 4.480 -0.015 0.000 0.300 98 M C -2.052 174.198 176.300 -0.085 0.000 1.141 98 M CA -0.652 54.565 55.300 -0.139 0.000 0.901 98 M CB 1.995 34.592 32.600 -0.006 0.000 1.687 98 M HN 0.588 nan 8.290 nan 0.000 0.449 99 Y N 0.966 121.076 120.300 -0.316 0.000 2.641 99 Y HA 0.831 5.372 4.550 -0.015 0.000 0.333 99 Y C -0.732 175.177 175.900 0.014 0.000 1.174 99 Y CA -0.340 57.713 58.100 -0.079 0.000 1.057 99 Y CB 0.774 39.169 38.460 -0.108 0.000 1.322 99 Y HN 1.006 nan 8.280 nan 0.000 0.457 100 G N -0.456 108.536 108.800 0.320 0.000 2.327 100 G HA2 0.481 4.432 3.960 -0.015 0.000 0.291 100 G HA3 0.481 4.432 3.960 -0.015 0.000 0.291 100 G C -1.511 173.612 174.900 0.372 0.000 1.290 100 G CA -0.401 44.858 45.100 0.265 0.000 0.857 100 G HN 1.653 nan 8.290 nan 0.000 0.520 101 c N -1.205 117.559 118.600 0.274 0.000 2.889 101 c HA 0.912 5.473 4.570 -0.015 0.000 0.307 101 c C -1.350 172.875 174.090 0.226 0.000 1.251 101 c CA -1.179 55.297 56.329 0.246 0.000 1.593 101 c CB 1.742 44.342 42.510 0.150 0.000 2.104 101 c HN 0.669 nan 8.230 nan 0.000 0.476 102 D N 1.272 121.792 120.400 0.200 0.000 2.492 102 D HA 0.578 5.209 4.640 -0.015 0.000 0.248 102 D C -0.349 176.013 176.300 0.102 0.000 1.101 102 D CA -0.037 54.062 54.000 0.166 0.000 0.840 102 D CB 1.989 42.905 40.800 0.194 0.000 1.209 102 D HN 0.852 nan 8.370 nan 0.000 0.524 103 V N -0.022 119.952 119.914 0.100 0.000 2.555 103 V HA 0.970 5.081 4.120 -0.015 0.000 0.302 103 V C 0.753 176.893 176.094 0.076 0.000 1.038 103 V CA -0.766 61.579 62.300 0.076 0.000 0.887 103 V CB 1.515 33.380 31.823 0.071 0.000 0.991 103 V HN 0.421 nan 8.190 nan 0.000 0.434 104 G N 3.276 112.104 108.800 0.048 0.000 2.553 104 G HA2 0.607 4.558 3.960 -0.015 0.000 0.278 104 G HA3 0.607 4.558 3.960 -0.015 0.000 0.278 104 G C -2.811 172.125 174.900 0.060 0.000 1.349 104 G CA -1.443 43.677 45.100 0.034 0.000 1.037 104 G HN 0.723 nan 8.290 nan 0.000 0.508 105 P HA 0.241 nan 4.420 nan 0.000 0.291 105 P C -0.442 176.879 177.300 0.034 0.000 1.340 105 P CA -0.096 63.044 63.100 0.068 0.000 0.799 105 P CB 1.421 33.148 31.700 0.045 0.000 0.917 106 D N 2.336 122.753 120.400 0.027 0.000 4.099 106 D HA -0.098 4.533 4.640 -0.015 0.000 0.353 106 D C 0.880 177.182 176.300 0.003 0.000 0.385 106 D CA 0.793 54.797 54.000 0.008 0.000 0.764 106 D CB -1.249 39.554 40.800 0.006 0.000 1.548 106 D HN 0.548 nan 8.370 nan 0.000 0.162 107 G N 1.633 110.444 108.800 0.018 0.000 2.132 107 G HA2 -0.242 3.709 3.960 -0.015 0.000 0.234 107 G HA3 -0.242 3.709 3.960 -0.015 0.000 0.234 107 G C -0.017 174.884 174.900 0.003 0.000 0.989 107 G CA 0.428 45.534 45.100 0.009 0.000 0.676 107 G HN 0.661 nan 8.290 nan 0.000 0.522 108 R N -0.723 119.781 120.500 0.007 0.000 2.532 108 R HA 0.641 4.972 4.340 -0.015 0.000 0.295 108 R C 0.306 176.611 176.300 0.010 0.000 0.968 108 R CA -1.163 54.938 56.100 0.002 0.000 0.916 108 R CB 1.474 31.772 30.300 -0.004 0.000 1.124 108 R HN 0.147 nan 8.270 nan 0.000 0.463 109 L N 2.707 123.934 121.223 0.006 0.000 2.653 109 L HA -0.139 4.192 4.340 -0.015 0.000 0.288 109 L C 0.336 177.208 176.870 0.004 0.000 1.243 109 L CA 1.055 55.900 54.840 0.009 0.000 0.906 109 L CB 0.228 42.286 42.059 -0.000 0.000 1.154 109 L HN 0.711 nan 8.230 nan 0.000 0.498 110 L N 4.145 125.374 121.223 0.010 0.000 2.445 110 L HA 0.318 4.649 4.340 -0.015 0.000 0.207 110 L C 0.395 177.245 176.870 -0.032 0.000 1.053 110 L CA 0.159 55.000 54.840 0.001 0.000 0.841 110 L CB -0.021 42.051 42.059 0.023 0.000 1.074 110 L HN 0.810 nan 8.230 nan 0.000 0.479 111 R N -0.808 119.663 120.500 -0.049 0.000 2.833 111 R HA 0.500 4.831 4.340 -0.015 0.000 0.259 111 R C -1.135 175.029 176.300 -0.226 0.000 1.047 111 R CA -0.435 55.564 56.100 -0.168 0.000 0.916 111 R CB 0.305 30.446 30.300 -0.265 0.000 1.259 111 R HN -0.085 nan 8.270 nan 0.000 0.482 112 G N 1.431 110.084 108.800 -0.245 0.000 2.461 112 G HA2 0.668 4.619 3.960 -0.015 0.000 0.329 112 G HA3 0.668 4.619 3.960 -0.015 0.000 0.329 112 G C -1.559 173.179 174.900 -0.270 0.000 1.170 112 G CA -0.722 44.314 45.100 -0.106 0.000 0.935 112 G HN 0.408 nan 8.290 nan 0.000 0.492 113 Y N -0.628 119.754 120.300 0.136 0.000 2.524 113 Y HA 0.551 5.091 4.550 -0.017 0.000 0.347 113 Y C -0.051 175.984 175.900 0.225 0.000 1.005 113 Y CA -1.034 57.154 58.100 0.146 0.000 1.025 113 Y CB 3.064 41.591 38.460 0.113 0.000 1.275 113 Y HN 0.564 nan 8.280 nan 0.000 0.460 114 N N 1.789 120.735 118.700 0.409 0.000 2.875 114 N HA 0.261 4.992 4.740 -0.015 0.000 0.253 114 N C -1.936 173.877 175.510 0.504 0.000 1.296 114 N CA -0.363 52.962 53.050 0.459 0.000 0.816 114 N CB 0.866 39.613 38.487 0.434 0.000 1.504 114 N HN 0.723 nan 8.380 nan 0.000 0.582 115 Q N 1.384 121.422 119.800 0.396 0.000 2.458 115 Q HA 0.653 4.984 4.340 -0.015 0.000 0.282 115 Q C -1.262 174.866 176.000 0.213 0.000 1.106 115 Q CA -0.730 55.331 55.803 0.430 0.000 0.814 115 Q CB 2.391 31.340 28.738 0.352 0.000 1.425 115 Q HN 0.394 nan 8.270 nan 0.000 0.437 116 F N -0.078 120.173 119.950 0.503 0.000 2.601 116 F HA 0.776 5.294 4.527 -0.015 0.000 0.309 116 F C -0.752 175.300 175.800 0.420 0.000 1.089 116 F CA -0.807 57.474 58.000 0.468 0.000 0.940 116 F CB 2.204 41.478 39.000 0.457 0.000 1.273 116 F HN 0.573 nan 8.300 nan 0.000 0.450 117 A N 1.905 125.048 122.820 0.538 0.000 2.422 117 A HA 0.729 5.040 4.320 -0.015 0.000 0.302 117 A C -2.478 175.341 177.584 0.391 0.000 1.041 117 A CA -0.619 51.675 52.037 0.427 0.000 0.708 117 A CB 1.312 20.497 19.000 0.308 0.000 1.257 117 A HN 0.672 nan 8.150 nan 0.000 0.414 118 Y N 1.505 121.912 120.300 0.177 0.000 2.364 118 Y HA 0.431 4.972 4.550 -0.015 0.000 0.340 118 Y C 0.089 176.022 175.900 0.055 0.000 0.975 118 Y CA -0.906 57.231 58.100 0.062 0.000 1.089 118 Y CB 1.204 39.630 38.460 -0.057 0.000 1.192 118 Y HN 0.900 nan 8.280 nan 0.000 0.454 119 D N 4.338 124.490 120.400 -0.413 0.000 2.811 119 D HA -0.208 4.423 4.640 -0.015 0.000 0.231 119 D C 1.142 177.369 176.300 -0.121 0.000 1.157 119 D CA 1.999 55.793 54.000 -0.342 0.000 0.716 119 D CB -1.091 39.395 40.800 -0.523 0.000 1.077 119 D HN 1.234 nan 8.370 nan 0.000 0.428 120 G N -1.012 107.778 108.800 -0.017 0.000 2.194 120 G HA2 -0.309 3.642 3.960 -0.015 0.000 0.236 120 G HA3 -0.309 3.642 3.960 -0.015 0.000 0.236 120 G C 0.306 175.246 174.900 0.067 0.000 0.987 120 G CA 0.519 45.635 45.100 0.027 0.000 0.635 120 G HN 0.461 nan 8.290 nan 0.000 0.520 121 K N 0.596 121.053 120.400 0.096 0.000 2.328 121 K HA 0.455 4.766 4.320 -0.015 0.000 0.246 121 K C -0.859 175.868 176.600 0.212 0.000 0.955 121 K CA -1.109 55.256 56.287 0.130 0.000 0.817 121 K CB 1.307 33.868 32.500 0.102 0.000 1.208 121 K HN 0.033 nan 8.250 nan 0.000 0.432 122 D N 1.203 121.725 120.400 0.203 0.000 2.571 122 D HA -0.132 4.499 4.640 -0.015 0.000 0.231 122 D C -0.069 176.421 176.300 0.316 0.000 1.133 122 D CA 0.947 55.099 54.000 0.254 0.000 0.862 122 D CB 0.406 41.323 40.800 0.195 0.000 1.179 122 D HN 0.478 nan 8.370 nan 0.000 0.474 123 Y N 2.537 122.985 120.300 0.246 0.000 2.891 123 Y HA 0.382 4.923 4.550 -0.015 0.000 0.228 123 Y C 0.079 176.084 175.900 0.176 0.000 1.000 123 Y CA -0.032 58.201 58.100 0.221 0.000 1.491 123 Y CB 0.501 39.120 38.460 0.264 0.000 1.394 123 Y HN 0.412 nan 8.280 nan 0.000 0.477 124 I N 1.059 121.806 120.570 0.296 0.000 2.686 124 I HA 0.703 4.864 4.170 -0.015 0.000 0.295 124 I C -1.731 174.713 176.117 0.545 0.000 1.114 124 I CA -0.970 60.452 61.300 0.203 0.000 1.038 124 I CB 2.021 39.972 38.000 -0.081 0.000 1.238 124 I HN 0.271 nan 8.210 nan 0.000 0.420 125 A N 6.347 129.492 122.820 0.542 0.000 2.520 125 A HA 0.656 4.967 4.320 -0.015 0.000 0.298 125 A C -1.867 176.003 177.584 0.476 0.000 1.051 125 A CA -0.528 51.845 52.037 0.560 0.000 0.690 125 A CB 1.655 20.877 19.000 0.369 0.000 1.281 125 A HN 0.649 nan 8.150 nan 0.000 0.402 126 L N 2.154 123.527 121.223 0.249 0.000 2.331 126 L HA 0.359 4.690 4.340 -0.015 0.000 0.278 126 L C 0.068 176.878 176.870 -0.099 0.000 1.106 126 L CA -0.121 54.556 54.840 -0.273 0.000 0.824 126 L CB 0.324 42.116 42.059 -0.444 0.000 1.142 126 L HN 0.731 nan 8.230 nan 0.000 0.443 127 N N 2.902 121.515 118.700 -0.146 0.000 2.347 127 N HA 0.006 4.737 4.740 -0.015 0.000 0.253 127 N C 0.607 176.054 175.510 -0.106 0.000 1.274 127 N CA -0.206 52.801 53.050 -0.071 0.000 0.941 127 N CB 0.457 38.915 38.487 -0.048 0.000 1.200 127 N HN 0.721 nan 8.380 nan 0.000 0.514 128 E N 0.111 120.260 120.200 -0.085 0.000 2.209 128 E HA -0.218 4.123 4.350 -0.015 0.000 0.196 128 E C 0.330 176.870 176.600 -0.101 0.000 0.993 128 E CA 1.387 57.720 56.400 -0.112 0.000 0.819 128 E CB 0.044 29.693 29.700 -0.085 0.000 0.745 128 E HN 0.559 nan 8.360 nan 0.000 0.477 129 D N -0.150 120.199 120.400 -0.086 0.000 2.312 129 D HA -0.156 4.475 4.640 -0.015 0.000 0.211 129 D C 1.060 177.305 176.300 -0.091 0.000 0.964 129 D CA 0.479 54.434 54.000 -0.074 0.000 0.877 129 D CB -0.258 40.508 40.800 -0.057 0.000 0.924 129 D HN 0.354 nan 8.370 nan 0.000 0.515 130 L N -0.868 120.276 121.223 -0.133 0.000 4.232 130 L HA -0.234 4.097 4.340 -0.015 0.000 0.415 130 L C 0.362 177.136 176.870 -0.160 0.000 1.168 130 L CA 0.676 55.423 54.840 -0.154 0.000 0.966 130 L CB -2.286 39.718 42.059 -0.092 0.000 2.052 130 L HN 0.111 nan 8.230 nan 0.000 0.887 131 S N -2.130 113.472 115.700 -0.163 0.000 2.728 131 S HA 0.207 4.668 4.470 -0.015 0.000 0.257 131 S C 0.395 174.920 174.600 -0.125 0.000 1.060 131 S CA 0.325 58.458 58.200 -0.112 0.000 1.126 131 S CB 1.107 64.278 63.200 -0.047 0.000 1.099 131 S HN 0.581 nan 8.310 nan 0.000 0.617 132 S N 0.037 115.609 115.700 -0.213 0.000 2.632 132 S HA 0.827 5.288 4.470 -0.015 0.000 0.289 132 S C -1.663 172.770 174.600 -0.279 0.000 1.115 132 S CA -0.895 57.226 58.200 -0.131 0.000 0.889 132 S CB 1.258 64.444 63.200 -0.024 0.000 1.116 132 S HN 0.350 nan 8.310 nan 0.000 0.486 133 W N 0.060 121.399 121.300 0.064 0.000 2.781 133 W HA 0.641 5.292 4.660 -0.015 0.000 0.345 133 W C -0.635 175.907 176.519 0.039 0.000 1.085 133 W CA -0.545 56.845 57.345 0.075 0.000 1.198 133 W CB 2.182 31.688 29.460 0.075 0.000 1.423 133 W HN 0.604 nan 8.180 nan 0.000 0.532 134 T N 2.175 116.919 114.554 0.316 0.000 2.815 134 T HA 0.659 5.000 4.350 -0.015 0.000 0.289 134 T C -0.461 174.315 174.700 0.126 0.000 1.000 134 T CA -0.490 61.712 62.100 0.171 0.000 0.958 134 T CB 0.900 69.850 68.868 0.138 0.000 0.944 134 T HN 0.496 nan 8.240 nan 0.000 0.442 135 A N 2.007 124.838 122.820 0.019 0.000 2.312 135 A HA 0.811 5.122 4.320 -0.015 0.000 0.326 135 A C 1.342 178.874 177.584 -0.087 0.000 1.172 135 A CA -0.473 51.496 52.037 -0.114 0.000 0.821 135 A CB 0.638 19.509 19.000 -0.216 0.000 1.166 135 A HN 0.945 nan 8.150 nan 0.000 0.493 136 A N 1.710 124.460 122.820 -0.117 0.000 1.929 136 A HA 0.254 4.565 4.320 -0.015 0.000 0.216 136 A C 0.748 178.316 177.584 -0.028 0.000 1.176 136 A CA 1.977 53.998 52.037 -0.027 0.000 0.628 136 A CB -0.406 18.617 19.000 0.037 0.000 0.816 136 A HN 0.967 nan 8.150 nan 0.000 0.444 137 D N -4.641 115.708 120.400 -0.085 0.000 2.812 137 D HA 0.249 4.880 4.640 -0.015 0.000 0.318 137 D C 0.600 176.820 176.300 -0.133 0.000 1.234 137 D CA 0.335 54.303 54.000 -0.052 0.000 0.989 137 D CB -0.207 40.620 40.800 0.045 0.000 1.442 137 D HN -0.018 nan 8.370 nan 0.000 0.537 138 T N -3.241 111.246 114.554 -0.112 0.000 3.035 138 T HA 0.150 4.491 4.350 -0.015 0.000 0.268 138 T C 1.721 176.264 174.700 -0.262 0.000 1.109 138 T CA 1.006 63.007 62.100 -0.165 0.000 1.119 138 T CB -0.463 68.332 68.868 -0.121 0.000 0.900 138 T HN 0.544 nan 8.240 nan 0.000 0.503 139 A N 1.832 124.480 122.820 -0.286 0.000 1.872 139 A HA 0.503 4.814 4.320 -0.015 0.000 0.214 139 A C 2.788 180.048 177.584 -0.540 0.000 1.187 139 A CA 1.252 53.017 52.037 -0.453 0.000 0.614 139 A CB -1.325 17.361 19.000 -0.523 0.000 0.826 139 A HN 0.662 nan 8.150 nan 0.000 0.442 140 A N -0.719 121.762 122.820 -0.565 0.000 2.019 140 A HA -0.207 4.104 4.320 -0.015 0.000 0.219 140 A C 2.028 179.224 177.584 -0.646 0.000 1.164 140 A CA 1.672 53.151 52.037 -0.931 0.000 0.644 140 A CB -0.519 17.758 19.000 -1.205 0.000 0.805 140 A HN 0.656 nan 8.150 nan 0.000 0.449 141 Q N -0.653 118.866 119.800 -0.469 0.000 2.291 141 Q HA -0.011 4.320 4.340 -0.015 0.000 0.205 141 Q C 1.793 177.546 176.000 -0.412 0.000 0.970 141 Q CA 0.995 56.575 55.803 -0.371 0.000 0.876 141 Q CB -0.212 28.372 28.738 -0.257 0.000 0.935 141 Q HN 0.766 nan 8.270 nan 0.000 0.455 142 I N -0.184 120.085 120.570 -0.500 0.000 2.315 142 I HA -0.233 3.928 4.170 -0.015 0.000 0.248 142 I C 1.903 177.692 176.117 -0.547 0.000 1.117 142 I CA 1.094 62.084 61.300 -0.516 0.000 1.404 142 I CB -0.315 37.248 38.000 -0.728 0.000 1.071 142 I HN 0.191 nan 8.210 nan 0.000 0.419 143 T N -0.153 113.997 114.554 -0.674 0.000 2.777 143 T HA -0.221 4.120 4.350 -0.015 0.000 0.266 143 T C 1.868 175.988 174.700 -0.968 0.000 1.040 143 T CA 1.090 62.676 62.100 -0.856 0.000 1.141 143 T CB -0.218 68.095 68.868 -0.924 0.000 0.868 143 T HN 0.355 nan 8.240 nan 0.000 0.444 144 Q N 0.597 119.942 119.800 -0.759 0.000 2.181 144 Q HA -0.107 4.224 4.340 -0.015 0.000 0.205 144 Q C 2.355 178.108 176.000 -0.411 0.000 0.980 144 Q CA 1.223 56.644 55.803 -0.637 0.000 0.862 144 Q CB 0.029 28.521 28.738 -0.410 0.000 0.905 144 Q HN 0.466 nan 8.270 nan 0.000 0.429 145 R N -0.304 119.998 120.500 -0.329 0.000 2.119 145 R HA -0.014 4.317 4.340 -0.015 0.000 0.222 145 R C 2.281 178.485 176.300 -0.159 0.000 1.088 145 R CA 0.655 56.637 56.100 -0.197 0.000 0.984 145 R CB -0.006 30.189 30.300 -0.174 0.000 0.884 145 R HN 0.076 nan 8.270 nan 0.000 0.447 146 K N 0.124 120.390 120.400 -0.224 0.000 2.001 146 K HA -0.138 4.173 4.320 -0.015 0.000 0.208 146 K C 1.541 178.172 176.600 0.051 0.000 1.048 146 K CA 1.204 57.426 56.287 -0.108 0.000 0.932 146 K CB 0.039 32.444 32.500 -0.159 0.000 0.715 146 K HN 0.159 nan 8.250 nan 0.000 0.437 147 W N 1.634 122.766 121.300 -0.280 0.000 2.519 147 W HA -0.017 4.633 4.660 -0.016 0.000 0.266 147 W C 1.632 178.067 176.519 -0.140 0.000 1.253 147 W CA 0.373 57.555 57.345 -0.273 0.000 1.274 147 W CB -0.484 28.651 29.460 -0.541 0.000 1.114 147 W HN 0.287 nan 8.180 nan 0.000 0.596 148 E N -0.275 119.964 120.200 0.065 0.000 2.158 148 E HA -0.026 4.315 4.350 -0.015 0.000 0.191 148 E C 2.310 178.959 176.600 0.082 0.000 0.982 148 E CA 0.919 57.384 56.400 0.109 0.000 0.823 148 E CB -0.113 29.624 29.700 0.062 0.000 0.766 148 E HN 0.097 nan 8.360 nan 0.000 0.468 149 A N 1.323 124.169 122.820 0.044 0.000 1.929 149 A HA 0.009 4.320 4.320 -0.015 0.000 0.216 149 A C 2.252 179.861 177.584 0.042 0.000 1.176 149 A CA 1.356 53.411 52.037 0.031 0.000 0.628 149 A CB -0.277 18.728 19.000 0.009 0.000 0.816 149 A HN 0.241 nan 8.150 nan 0.000 0.444 150 A N -1.470 121.384 122.820 0.057 0.000 2.238 150 A HA 0.221 4.532 4.320 -0.015 0.000 0.208 150 A C 1.053 178.665 177.584 0.046 0.000 1.177 150 A CA 0.266 52.326 52.037 0.039 0.000 0.804 150 A CB -0.350 18.663 19.000 0.022 0.000 0.823 150 A HN 0.400 nan 8.150 nan 0.000 0.482 151 R N -1.011 119.539 120.500 0.083 0.000 3.516 151 R HA -0.237 4.094 4.340 -0.015 0.000 0.271 151 R C 0.867 177.232 176.300 0.109 0.000 1.098 151 R CA 0.965 57.125 56.100 0.100 0.000 0.732 151 R CB -1.691 28.646 30.300 0.063 0.000 1.152 151 R HN 0.800 nan 8.270 nan 0.000 0.455 152 E N 0.891 121.176 120.200 0.142 0.000 2.038 152 E HA -0.139 4.202 4.350 -0.015 0.000 0.195 152 E C 1.875 178.609 176.600 0.223 0.000 1.000 152 E CA 2.025 58.496 56.400 0.118 0.000 0.803 152 E CB -0.203 29.524 29.700 0.044 0.000 0.750 152 E HN 0.471 nan 8.360 nan 0.000 0.448 153 A N 0.373 123.427 122.820 0.390 0.000 1.948 153 A HA -0.266 4.045 4.320 -0.015 0.000 0.220 153 A C 2.085 179.713 177.584 0.072 0.000 1.177 153 A CA 2.081 54.221 52.037 0.171 0.000 0.636 153 A CB -0.784 18.259 19.000 0.073 0.000 0.815 153 A HN 0.365 nan 8.150 nan 0.000 0.449 154 E N -0.470 119.783 120.200 0.090 0.000 2.204 154 E HA -0.139 4.202 4.350 -0.015 0.000 0.194 154 E C 2.290 178.922 176.600 0.053 0.000 0.989 154 E CA 1.108 57.542 56.400 0.056 0.000 0.824 154 E CB -0.061 29.672 29.700 0.055 0.000 0.756 154 E HN 0.582 nan 8.360 nan 0.000 0.477 155 Q N -0.231 119.603 119.800 0.057 0.000 2.096 155 Q HA -0.013 4.318 4.340 -0.015 0.000 0.197 155 Q C 2.348 178.391 176.000 0.073 0.000 0.964 155 Q CA 0.779 56.609 55.803 0.046 0.000 0.838 155 Q CB -0.142 28.602 28.738 0.009 0.000 0.906 155 Q HN 0.340 nan 8.270 nan 0.000 0.444 156 L N 0.401 121.667 121.223 0.072 0.000 2.083 156 L HA -0.157 4.174 4.340 -0.015 0.000 0.209 156 L C 2.708 179.662 176.870 0.140 0.000 1.083 156 L CA 1.158 56.063 54.840 0.110 0.000 0.752 156 L CB -0.360 41.750 42.059 0.086 0.000 0.899 156 L HN 0.149 nan 8.230 nan 0.000 0.433 157 R N 0.028 120.574 120.500 0.075 0.000 2.105 157 R HA -0.202 4.129 4.340 -0.015 0.000 0.239 157 R C 2.251 178.594 176.300 0.071 0.000 1.135 157 R CA 1.407 57.539 56.100 0.054 0.000 0.967 157 R CB -0.209 30.102 30.300 0.019 0.000 0.861 157 R HN 0.384 nan 8.270 nan 0.000 0.442 158 A N -0.352 122.521 122.820 0.087 0.000 1.969 158 A HA -0.192 4.119 4.320 -0.015 0.000 0.218 158 A C 1.900 179.555 177.584 0.118 0.000 1.169 158 A CA 1.116 53.204 52.037 0.086 0.000 0.635 158 A CB -0.605 18.445 19.000 0.083 0.000 0.810 158 A HN 0.605 nan 8.150 nan 0.000 0.445 159 Y N 0.269 120.601 120.300 0.054 0.000 2.206 159 Y HA 0.014 4.554 4.550 -0.015 0.000 0.292 159 Y C 1.887 177.855 175.900 0.114 0.000 1.123 159 Y CA 1.548 59.698 58.100 0.083 0.000 1.142 159 Y CB -0.227 38.273 38.460 0.066 0.000 1.006 159 Y HN 0.173 nan 8.280 nan 0.000 0.518 160 L N 0.051 121.357 121.223 0.139 0.000 2.056 160 L HA -0.172 4.159 4.340 -0.015 0.000 0.207 160 L C 2.180 179.042 176.870 -0.014 0.000 1.078 160 L CA 1.787 56.669 54.840 0.071 0.000 0.749 160 L CB -0.473 41.687 42.059 0.168 0.000 0.901 160 L HN 0.234 nan 8.230 nan 0.000 0.433 161 E N -0.489 119.713 120.200 0.003 0.000 2.285 161 E HA -0.043 4.298 4.350 -0.015 0.000 0.194 161 E C 1.746 178.329 176.600 -0.027 0.000 0.997 161 E CA 0.601 56.996 56.400 -0.009 0.000 0.845 161 E CB 0.144 29.845 29.700 0.002 0.000 0.782 161 E HN 0.529 nan 8.360 nan 0.000 0.491 162 G N -0.007 108.767 108.800 -0.044 0.000 2.529 162 G HA2 -0.086 3.865 3.960 -0.015 0.000 0.220 162 G HA3 -0.086 3.865 3.960 -0.015 0.000 0.220 162 G C 1.359 176.215 174.900 -0.073 0.000 1.976 162 G CA 0.451 45.527 45.100 -0.040 0.000 0.789 162 G HN 0.059 nan 8.290 nan 0.000 0.695 163 T N 0.607 115.106 114.554 -0.092 0.000 2.649 163 T HA -0.293 4.048 4.350 -0.015 0.000 0.268 163 T C 2.286 176.945 174.700 -0.068 0.000 1.036 163 T CA 1.675 63.758 62.100 -0.028 0.000 1.157 163 T CB -0.801 68.045 68.868 -0.036 0.000 0.861 163 T HN 0.358 nan 8.240 nan 0.000 0.445 164 c N 1.034 119.356 118.600 -0.463 0.000 2.413 164 c HA -0.084 4.477 4.570 -0.015 0.000 0.278 164 c C 2.829 176.928 174.090 0.015 0.000 1.224 164 c CA 0.891 57.097 56.329 -0.206 0.000 1.732 164 c CB -1.257 41.133 42.510 -0.200 0.000 2.050 164 c HN 0.435 nan 8.230 nan 0.000 0.463 165 V N 1.549 121.448 119.914 -0.026 0.000 2.343 165 V HA -0.208 3.903 4.120 -0.015 0.000 0.247 165 V C 2.419 178.495 176.094 -0.030 0.000 1.051 165 V CA 2.477 64.773 62.300 -0.007 0.000 1.036 165 V CB -0.877 30.933 31.823 -0.021 0.000 0.654 165 V HN 0.657 nan 8.190 nan 0.000 0.451 166 E N -1.178 118.991 120.200 -0.052 0.000 2.072 166 E HA -0.239 4.102 4.350 -0.015 0.000 0.191 166 E C 2.024 178.489 176.600 -0.225 0.000 0.985 166 E CA 1.487 57.798 56.400 -0.148 0.000 0.801 166 E CB -0.317 29.274 29.700 -0.182 0.000 0.750 166 E HN 0.710 nan 8.360 nan 0.000 0.452 167 W N 0.982 122.184 121.300 -0.163 0.000 2.519 167 W HA -0.030 4.620 4.660 -0.016 0.000 0.266 167 W C 2.040 178.318 176.519 -0.403 0.000 1.253 167 W CA 0.113 57.279 57.345 -0.299 0.000 1.274 167 W CB -0.057 29.314 29.460 -0.149 0.000 1.114 167 W HN 0.111 nan 8.180 nan 0.000 0.596 168 L N 0.686 121.917 121.223 0.013 0.000 2.095 168 L HA -0.001 4.330 4.340 -0.015 0.000 0.204 168 L C 2.283 179.094 176.870 -0.099 0.000 1.080 168 L CA 1.747 56.595 54.840 0.015 0.000 0.759 168 L CB -0.803 41.292 42.059 0.060 0.000 0.914 168 L HN -0.133 nan 8.230 nan 0.000 0.439 169 R N -0.649 119.773 120.500 -0.131 0.000 2.080 169 R HA -0.194 4.137 4.340 -0.015 0.000 0.236 169 R C 2.437 178.611 176.300 -0.210 0.000 1.137 169 R CA 1.854 57.856 56.100 -0.164 0.000 0.943 169 R CB -0.547 29.659 30.300 -0.156 0.000 0.846 169 R HN 0.321 nan 8.270 nan 0.000 0.431 170 R N 0.298 120.634 120.500 -0.274 0.000 2.096 170 R HA -0.201 4.130 4.340 -0.015 0.000 0.240 170 R C 1.945 178.125 176.300 -0.200 0.000 1.139 170 R CA 2.035 57.955 56.100 -0.300 0.000 0.952 170 R CB -0.263 29.742 30.300 -0.492 0.000 0.854 170 R HN 0.496 nan 8.270 nan 0.000 0.436 171 H N -0.242 118.735 119.070 -0.155 0.000 2.326 171 H HA -0.063 4.484 4.556 -0.015 0.000 0.301 171 H C 2.115 177.079 175.328 -0.606 0.000 1.081 171 H CA 1.389 57.250 56.048 -0.312 0.000 1.334 171 H CB 0.003 29.620 29.762 -0.242 0.000 1.385 171 H HN 0.169 nan 8.280 nan 0.000 0.504 172 L N 0.560 121.579 121.223 -0.340 0.000 2.353 172 L HA -0.152 4.179 4.340 -0.015 0.000 0.220 172 L C 2.279 178.943 176.870 -0.344 0.000 1.133 172 L CA 0.769 55.358 54.840 -0.417 0.000 0.798 172 L CB -0.012 41.795 42.059 -0.420 0.000 0.922 172 L HN 0.305 nan 8.230 nan 0.000 0.445 173 E N 0.079 120.118 120.200 -0.267 0.000 2.099 173 E HA -0.084 4.257 4.350 -0.015 0.000 0.191 173 E C 1.903 178.402 176.600 -0.168 0.000 0.962 173 E CA 0.675 56.959 56.400 -0.194 0.000 0.826 173 E CB 0.037 29.642 29.700 -0.158 0.000 0.788 173 E HN 0.225 nan 8.360 nan 0.000 0.461 174 N N 0.341 118.953 118.700 -0.146 0.000 2.018 174 N HA -0.116 4.615 4.740 -0.015 0.000 0.196 174 N C 1.139 176.593 175.510 -0.093 0.000 1.043 174 N CA 1.702 54.719 53.050 -0.054 0.000 0.856 174 N CB -0.612 37.931 38.487 0.093 0.000 1.042 174 N HN 0.249 nan 8.380 nan 0.000 0.423 175 G N 1.307 109.920 108.800 -0.311 0.000 3.949 175 G HA2 0.072 4.023 3.960 -0.015 0.000 0.295 175 G HA3 0.072 4.023 3.960 -0.015 0.000 0.295 175 G C 1.066 175.742 174.900 -0.374 0.000 1.286 175 G CA -0.363 44.515 45.100 -0.370 0.000 1.171 175 G HN 0.379 nan 8.290 nan 0.000 0.586 176 K N -0.098 120.153 120.400 -0.249 0.000 2.281 176 K HA -0.087 4.224 4.320 -0.015 0.000 0.203 176 K C 1.251 177.779 176.600 -0.119 0.000 1.046 176 K CA 0.973 57.145 56.287 -0.190 0.000 0.938 176 K CB 0.163 32.581 32.500 -0.137 0.000 0.737 176 K HN 0.176 nan 8.250 nan 0.000 0.458 177 E N 1.057 121.201 120.200 -0.093 0.000 2.122 177 E HA -0.069 4.272 4.350 -0.015 0.000 0.190 177 E C 2.114 178.684 176.600 -0.049 0.000 0.977 177 E CA 1.777 58.149 56.400 -0.046 0.000 0.820 177 E CB -0.080 29.608 29.700 -0.021 0.000 0.770 177 E HN 0.637 nan 8.360 nan 0.000 0.462 178 T N -0.428 114.077 114.554 -0.082 0.000 2.976 178 T HA 0.093 4.434 4.350 -0.015 0.000 0.257 178 T C 2.149 176.766 174.700 -0.137 0.000 1.051 178 T CA 0.291 62.339 62.100 -0.088 0.000 1.141 178 T CB -0.285 68.580 68.868 -0.004 0.000 0.881 178 T HN 0.017 nan 8.240 nan 0.000 0.461 179 L N 0.929 122.034 121.223 -0.197 0.000 2.446 179 L HA 0.202 4.533 4.340 -0.015 0.000 0.219 179 L C 1.795 178.685 176.870 0.033 0.000 1.116 179 L CA 0.556 55.324 54.840 -0.119 0.000 0.844 179 L CB -0.464 41.409 42.059 -0.310 0.000 0.970 179 L HN 0.404 nan 8.230 nan 0.000 0.457 180 Q N 0.182 119.987 119.800 0.008 0.000 2.106 180 Q HA 0.223 4.554 4.340 -0.015 0.000 0.273 180 Q C 0.149 176.204 176.000 0.093 0.000 0.853 180 Q CA -0.174 55.682 55.803 0.090 0.000 1.118 180 Q CB 0.678 29.445 28.738 0.048 0.000 1.240 180 Q HN 0.216 nan 8.270 nan 0.000 0.445 181 R N 1.592 122.150 120.500 0.097 0.000 2.247 181 R HA 0.568 4.899 4.340 -0.015 0.000 0.329 181 R C -0.859 175.551 176.300 0.183 0.000 1.014 181 R CA -0.143 56.018 56.100 0.101 0.000 0.907 181 R CB 0.748 31.084 30.300 0.060 0.000 1.146 181 R HN 0.233 nan 8.270 nan 0.000 0.499 182 A N 3.981 126.922 122.820 0.201 0.000 2.454 182 A HA 0.129 4.440 4.320 -0.015 0.000 0.260 182 A C -0.603 177.166 177.584 0.308 0.000 1.106 182 A CA -0.199 52.011 52.037 0.288 0.000 0.780 182 A CB 0.316 19.433 19.000 0.194 0.000 1.044 182 A HN 0.718 nan 8.150 nan 0.000 0.498 183 D N 4.259 124.904 120.400 0.408 0.000 2.313 183 D HA 0.352 4.983 4.640 -0.015 0.000 0.239 183 D C -2.261 174.204 176.300 0.275 0.000 1.142 183 D CA -1.172 53.013 54.000 0.307 0.000 0.847 183 D CB 1.316 42.291 40.800 0.291 0.000 1.082 183 D HN 0.324 nan 8.370 nan 0.000 0.480 184 P HA 0.176 nan 4.420 nan 0.000 0.276 184 P C -2.601 174.730 177.300 0.052 0.000 1.230 184 P CA -1.341 61.824 63.100 0.108 0.000 0.776 184 P CB 0.446 32.218 31.700 0.120 0.000 0.888 185 P HA 0.171 nan 4.420 nan 0.000 0.276 185 P C -0.402 176.965 177.300 0.112 0.000 1.230 185 P CA -0.011 63.144 63.100 0.091 0.000 0.776 185 P CB 0.838 32.505 31.700 -0.056 0.000 0.888 186 K N 1.900 122.399 120.400 0.164 0.000 2.285 186 K HA 0.329 4.640 4.320 -0.015 0.000 0.286 186 K C 0.552 177.276 176.600 0.206 0.000 1.072 186 K CA -0.209 56.167 56.287 0.148 0.000 0.913 186 K CB 0.604 33.180 32.500 0.127 0.000 1.067 186 K HN 0.517 nan 8.250 nan 0.000 0.479 187 T N 0.632 115.297 114.554 0.184 0.000 2.885 187 T HA 0.492 4.833 4.350 -0.015 0.000 0.285 187 T C -0.536 174.332 174.700 0.281 0.000 1.019 187 T CA -0.863 61.364 62.100 0.210 0.000 1.010 187 T CB 1.472 70.402 68.868 0.104 0.000 1.022 187 T HN 0.781 nan 8.240 nan 0.000 0.466 188 H N -0.768 118.421 119.070 0.198 0.000 3.003 188 H HA 0.622 5.170 4.556 -0.014 0.000 0.327 188 H C -2.206 173.327 175.328 0.342 0.000 1.353 188 H CA -0.976 55.191 56.048 0.198 0.000 1.142 188 H CB 1.083 30.916 29.762 0.118 0.000 1.864 188 H HN 0.578 nan 8.280 nan 0.000 0.529 189 V N 2.033 122.160 119.914 0.355 0.000 2.487 189 V HA 0.430 4.541 4.120 -0.015 0.000 0.298 189 V C 0.201 176.567 176.094 0.453 0.000 1.028 189 V CA -0.295 62.235 62.300 0.383 0.000 0.860 189 V CB 1.541 33.611 31.823 0.413 0.000 0.991 189 V HN 1.027 nan 8.190 nan 0.000 0.427 190 T N 0.576 115.352 114.554 0.370 0.000 2.940 190 T HA 0.560 4.901 4.350 -0.015 0.000 0.288 190 T C -0.716 173.854 174.700 -0.216 0.000 1.033 190 T CA -0.658 61.558 62.100 0.193 0.000 1.033 190 T CB 1.949 71.025 68.868 0.346 0.000 1.079 190 T HN 0.690 nan 8.240 nan 0.000 0.496 191 H N 0.982 119.641 119.070 -0.684 0.000 2.489 191 H HA 0.392 4.939 4.556 -0.016 0.000 0.343 191 H C -1.316 173.457 175.328 -0.926 0.000 1.086 191 H CA -0.482 55.004 56.048 -0.937 0.000 1.198 191 H CB 1.025 29.879 29.762 -1.513 0.000 1.490 191 H HN 0.873 nan 8.280 nan 0.000 0.504 192 H N 4.641 123.336 119.070 -0.626 0.000 3.172 192 H HA 0.258 4.805 4.556 -0.016 0.000 0.322 192 H C -2.610 172.469 175.328 -0.416 0.000 1.003 192 H CA -1.693 54.137 56.048 -0.363 0.000 1.466 192 H CB 1.446 31.056 29.762 -0.253 0.000 1.673 192 H HN 0.476 nan 8.280 nan 0.000 0.512 193 P HA 0.067 nan 4.420 nan 0.000 0.267 193 P C 0.378 177.604 177.300 -0.123 0.000 1.205 193 P CA 0.191 63.196 63.100 -0.158 0.000 0.765 193 P CB 0.986 32.659 31.700 -0.046 0.000 0.828 194 I N 0.683 121.163 120.570 -0.149 0.000 2.867 194 I HA -0.031 4.130 4.170 -0.015 0.000 0.265 194 I C 1.046 177.084 176.117 -0.132 0.000 1.162 194 I CA 0.932 62.154 61.300 -0.131 0.000 1.471 194 I CB 0.099 38.015 38.000 -0.140 0.000 1.123 194 I HN 0.414 nan 8.210 nan 0.000 0.440 195 S N -1.786 113.816 115.700 -0.163 0.000 2.800 195 S HA 0.248 4.709 4.470 -0.015 0.000 0.293 195 S C 0.213 174.674 174.600 -0.231 0.000 1.209 195 S CA -0.709 57.355 58.200 -0.228 0.000 0.884 195 S CB 1.287 64.281 63.200 -0.344 0.000 1.244 195 S HN -0.098 nan 8.310 nan 0.000 0.540 196 D N 0.679 120.848 120.400 -0.385 0.000 2.123 196 D HA -0.096 4.535 4.640 -0.015 0.000 0.196 196 D C 1.199 177.474 176.300 -0.041 0.000 0.992 196 D CA 1.796 55.641 54.000 -0.259 0.000 0.833 196 D CB -0.209 40.267 40.800 -0.540 0.000 0.954 196 D HN 0.685 nan 8.370 nan 0.000 0.455 197 H N -1.274 117.789 119.070 -0.012 0.000 2.827 197 H HA 0.418 4.964 4.556 -0.016 0.000 0.269 197 H C 0.124 175.434 175.328 -0.030 0.000 1.031 197 H CA -0.072 55.969 56.048 -0.012 0.000 1.202 197 H CB 0.802 30.558 29.762 -0.010 0.000 1.511 197 H HN 0.138 nan 8.280 nan 0.000 0.517 198 E N 0.794 120.970 120.200 -0.040 0.000 2.266 198 E HA 0.719 5.060 4.350 -0.015 0.000 0.268 198 E C -1.027 175.480 176.600 -0.155 0.000 0.879 198 E CA -0.965 55.385 56.400 -0.083 0.000 0.762 198 E CB 3.017 32.663 29.700 -0.090 0.000 1.199 198 E HN 0.262 nan 8.360 nan 0.000 0.422 199 A N 1.720 124.404 122.820 -0.227 0.000 2.435 199 A HA 0.628 4.939 4.320 -0.015 0.000 0.304 199 A C -0.638 176.657 177.584 -0.481 0.000 1.064 199 A CA -0.652 51.141 52.037 -0.406 0.000 0.727 199 A CB 1.757 20.434 19.000 -0.539 0.000 1.284 199 A HN 0.450 nan 8.150 nan 0.000 0.415 200 T N 2.254 116.505 114.554 -0.505 0.000 2.799 200 T HA 0.540 4.881 4.350 -0.015 0.000 0.286 200 T C -0.380 174.022 174.700 -0.496 0.000 0.973 200 T CA 0.046 61.889 62.100 -0.429 0.000 1.035 200 T CB 0.321 69.019 68.868 -0.283 0.000 0.932 200 T HN 0.422 nan 8.240 nan 0.000 0.469 201 L N 3.459 124.375 121.223 -0.512 0.000 2.305 201 L HA 0.554 4.885 4.340 -0.015 0.000 0.284 201 L C 0.311 177.073 176.870 -0.179 0.000 1.013 201 L CA -0.694 53.895 54.840 -0.417 0.000 0.819 201 L CB 1.503 43.183 42.059 -0.632 0.000 1.227 201 L HN 0.405 nan 8.230 nan 0.000 0.417 202 R N 2.841 123.333 120.500 -0.013 0.000 2.310 202 R HA 0.370 4.701 4.340 -0.015 0.000 0.324 202 R C -1.100 175.240 176.300 0.066 0.000 0.955 202 R CA -0.423 55.630 56.100 -0.077 0.000 0.830 202 R CB 1.306 31.351 30.300 -0.425 0.000 1.154 202 R HN 0.648 nan 8.270 nan 0.000 0.458 203 c N 6.799 125.502 118.600 0.171 0.000 2.303 203 c HA 0.479 5.040 4.570 -0.015 0.000 0.341 203 c C -0.772 173.291 174.090 -0.045 0.000 1.244 203 c CA -0.672 55.683 56.329 0.044 0.000 1.765 203 c CB -0.797 41.572 42.510 -0.236 0.000 2.379 203 c HN 0.851 nan 8.230 nan 0.000 0.530 204 W N 4.070 125.314 121.300 -0.093 0.000 2.516 204 W HA 0.630 5.283 4.660 -0.013 0.000 0.343 204 W C -0.043 176.497 176.519 0.036 0.000 1.094 204 W CA -0.503 56.816 57.345 -0.043 0.000 1.250 204 W CB 1.349 30.608 29.460 -0.336 0.000 1.308 204 W HN 0.857 nan 8.180 nan 0.000 0.588 205 A N 3.510 126.606 122.820 0.460 0.000 2.446 205 A HA 0.809 5.120 4.320 -0.015 0.000 0.282 205 A C -1.557 176.382 177.584 0.591 0.000 1.102 205 A CA -0.563 51.706 52.037 0.387 0.000 0.737 205 A CB 0.418 19.519 19.000 0.168 0.000 1.212 205 A HN 0.651 nan 8.150 nan 0.000 0.434 206 L N 1.153 122.653 121.223 0.462 0.000 2.354 206 L HA 0.784 5.115 4.340 -0.015 0.000 0.264 206 L C 1.212 178.217 176.870 0.225 0.000 1.008 206 L CA -0.283 54.751 54.840 0.323 0.000 0.819 206 L CB 2.102 44.301 42.059 0.235 0.000 1.339 206 L HN 1.324 nan 8.230 nan 0.000 0.420 207 G N 1.418 110.248 108.800 0.051 0.000 2.179 207 G HA2 -0.300 3.651 3.960 -0.015 0.000 0.257 207 G HA3 -0.300 3.651 3.960 -0.015 0.000 0.257 207 G C -0.218 174.728 174.900 0.078 0.000 1.010 207 G CA 0.599 45.714 45.100 0.025 0.000 0.736 207 G HN 0.564 nan 8.290 nan 0.000 0.513 208 F N -1.233 118.772 119.950 0.092 0.000 2.397 208 F HA 0.823 5.344 4.527 -0.010 0.000 0.331 208 F C -0.195 175.771 175.800 0.277 0.000 1.090 208 F CA -2.521 55.496 58.000 0.030 0.000 1.065 208 F CB 1.102 39.909 39.000 -0.322 0.000 1.184 208 F HN 0.116 nan 8.300 nan 0.000 0.499 209 Y N 4.296 124.852 120.300 0.427 0.000 2.433 209 Y HA 0.530 5.072 4.550 -0.013 0.000 0.337 209 Y C -2.873 173.336 175.900 0.514 0.000 1.026 209 Y CA -2.576 55.799 58.100 0.458 0.000 1.037 209 Y CB 2.496 41.130 38.460 0.291 0.000 1.245 209 Y HN 0.531 nan 8.280 nan 0.000 0.443 210 P HA 0.226 nan 4.420 nan 0.000 0.282 210 P C -0.084 177.208 177.300 -0.012 0.000 1.287 210 P CA 0.232 62.950 63.100 -0.638 0.000 0.792 210 P CB 1.347 32.703 31.700 -0.572 0.000 1.163 211 A N -0.169 122.468 122.820 -0.305 0.000 1.917 211 A HA -0.190 4.121 4.320 -0.015 0.000 0.219 211 A C 1.161 178.738 177.584 -0.012 0.000 1.182 211 A CA 1.520 53.342 52.037 -0.358 0.000 0.633 211 A CB -1.442 16.974 19.000 -0.973 0.000 0.819 211 A HN 0.652 nan 8.150 nan 0.000 0.448 212 E N -0.392 119.750 120.200 -0.097 0.000 2.652 212 E HA 0.287 4.627 4.350 -0.015 0.000 0.255 212 E C -0.462 176.110 176.600 -0.047 0.000 0.952 212 E CA 0.630 56.976 56.400 -0.090 0.000 0.947 212 E CB -0.089 29.530 29.700 -0.136 0.000 0.912 212 E HN 0.431 nan 8.360 nan 0.000 0.489 213 I N 2.967 123.486 120.570 -0.086 0.000 2.882 213 I HA 0.289 4.449 4.170 -0.015 0.000 0.298 213 I C -1.443 174.600 176.117 -0.123 0.000 1.462 213 I CA -0.337 60.878 61.300 -0.142 0.000 1.000 213 I CB 2.172 39.915 38.000 -0.428 0.000 1.340 213 I HN 0.465 nan 8.210 nan 0.000 0.462 214 T N 7.044 121.530 114.554 -0.112 0.000 2.840 214 T HA 0.577 4.918 4.350 -0.015 0.000 0.287 214 T C -0.821 173.827 174.700 -0.086 0.000 0.991 214 T CA -0.378 61.672 62.100 -0.082 0.000 0.964 214 T CB 1.145 69.978 68.868 -0.059 0.000 0.954 214 T HN 0.288 nan 8.240 nan 0.000 0.438 215 L N 4.173 125.349 121.223 -0.079 0.000 2.343 215 L HA 0.617 4.947 4.340 -0.015 0.000 0.278 215 L C 0.234 177.062 176.870 -0.070 0.000 0.996 215 L CA -0.705 54.077 54.840 -0.097 0.000 0.831 215 L CB 1.585 43.589 42.059 -0.092 0.000 1.232 215 L HN 0.746 nan 8.230 nan 0.000 0.413 216 T N -2.157 112.347 114.554 -0.084 0.000 2.893 216 T HA 0.570 4.911 4.350 -0.015 0.000 0.291 216 T C -1.084 173.614 174.700 -0.003 0.000 1.028 216 T CA -0.722 61.379 62.100 0.000 0.000 0.995 216 T CB 1.505 70.388 68.868 0.024 0.000 1.051 216 T HN 0.339 nan 8.240 nan 0.000 0.470 217 W N 0.943 122.329 121.300 0.143 0.000 2.551 217 W HA 0.592 5.240 4.660 -0.020 0.000 0.330 217 W C -0.056 176.578 176.519 0.192 0.000 1.063 217 W CA -0.634 56.829 57.345 0.196 0.000 1.222 217 W CB 1.933 31.503 29.460 0.183 0.000 1.349 217 W HN 0.622 nan 8.180 nan 0.000 0.536 218 Q N 2.345 122.502 119.800 0.595 0.000 2.331 218 Q HA 0.362 4.693 4.340 -0.015 0.000 0.272 218 Q C -0.873 175.222 176.000 0.159 0.000 1.062 218 Q CA -1.284 54.705 55.803 0.310 0.000 0.806 218 Q CB 2.947 31.824 28.738 0.231 0.000 1.312 218 Q HN 0.362 nan 8.270 nan 0.000 0.431 219 R N 2.969 123.408 120.500 -0.101 0.000 2.204 219 R HA 0.174 4.505 4.340 -0.015 0.000 0.341 219 R C -0.979 175.208 176.300 -0.188 0.000 1.035 219 R CA 0.099 55.913 56.100 -0.477 0.000 0.887 219 R CB 0.225 30.167 30.300 -0.597 0.000 1.114 219 R HN 0.620 nan 8.270 nan 0.000 0.473 220 D N 2.347 122.679 120.400 -0.113 0.000 10.226 220 D HA -0.184 4.447 4.640 -0.015 0.000 0.359 220 D C -0.013 176.293 176.300 0.010 0.000 2.990 220 D CA 1.523 55.505 54.000 -0.029 0.000 2.347 220 D CB -0.380 40.392 40.800 -0.046 0.000 1.140 220 D HN 0.806 nan 8.370 nan 0.000 1.059 221 G N 0.912 109.725 108.800 0.022 0.000 2.800 221 G HA2 0.181 4.132 3.960 -0.015 0.000 0.268 221 G HA3 0.181 4.132 3.960 -0.015 0.000 0.268 221 G C 0.236 175.128 174.900 -0.013 0.000 0.707 221 G CA 0.860 45.967 45.100 0.012 0.000 2.070 221 G HN 0.469 nan 8.290 nan 0.000 0.579 222 E N 1.263 121.458 120.200 -0.008 0.000 2.274 222 E HA 0.174 4.515 4.350 -0.015 0.000 0.269 222 E C -1.302 175.306 176.600 0.014 0.000 0.891 222 E CA -0.858 55.536 56.400 -0.009 0.000 0.784 222 E CB 1.485 31.176 29.700 -0.015 0.000 1.225 222 E HN 0.060 nan 8.360 nan 0.000 0.412 223 D N 2.738 123.143 120.400 0.009 0.000 2.399 223 D HA 0.064 4.695 4.640 -0.015 0.000 0.241 223 D C -0.113 176.231 176.300 0.074 0.000 1.133 223 D CA 0.426 54.452 54.000 0.042 0.000 0.890 223 D CB 0.916 41.727 40.800 0.017 0.000 1.201 223 D HN 0.367 nan 8.370 nan 0.000 0.432 224 Q N 1.003 120.880 119.800 0.128 0.000 2.470 224 Q HA 0.101 4.432 4.340 -0.015 0.000 0.389 224 Q C 0.691 176.767 176.000 0.127 0.000 0.888 224 Q CA -0.079 55.806 55.803 0.136 0.000 1.106 224 Q CB 0.583 29.445 28.738 0.206 0.000 1.368 224 Q HN 0.523 nan 8.270 nan 0.000 0.403 225 T N -2.020 112.587 114.554 0.088 0.000 2.788 225 T HA -0.165 4.176 4.350 -0.015 0.000 0.268 225 T C 1.235 175.972 174.700 0.063 0.000 1.044 225 T CA 1.004 63.151 62.100 0.078 0.000 1.139 225 T CB 0.137 69.035 68.868 0.050 0.000 0.867 225 T HN 0.074 nan 8.240 nan 0.000 0.454 226 Q N 1.110 120.939 119.800 0.049 0.000 2.923 226 Q HA 0.262 4.593 4.340 -0.015 0.000 0.363 226 Q C -0.636 175.388 176.000 0.039 0.000 1.159 226 Q CA -0.199 55.626 55.803 0.038 0.000 1.073 226 Q CB -0.077 28.675 28.738 0.024 0.000 1.364 226 Q HN 0.242 nan 8.270 nan 0.000 0.466 227 D N -0.779 119.652 120.400 0.052 0.000 2.368 227 D HA 0.100 4.731 4.640 -0.015 0.000 0.305 227 D C -0.614 175.707 176.300 0.035 0.000 1.143 227 D CA 0.278 54.302 54.000 0.040 0.000 0.847 227 D CB 0.956 41.795 40.800 0.065 0.000 1.357 227 D HN 0.208 nan 8.370 nan 0.000 0.526 228 T N 0.984 115.584 114.554 0.077 0.000 2.829 228 T HA 0.372 4.713 4.350 -0.015 0.000 0.282 228 T C -0.148 174.609 174.700 0.095 0.000 0.990 228 T CA -0.473 61.698 62.100 0.118 0.000 1.028 228 T CB 2.570 71.569 68.868 0.217 0.000 0.951 228 T HN -0.098 nan 8.240 nan 0.000 0.460 229 E N 2.626 122.894 120.200 0.114 0.000 2.179 229 E HA 0.495 4.836 4.350 -0.015 0.000 0.275 229 E C -1.407 175.254 176.600 0.102 0.000 0.945 229 E CA -0.783 55.675 56.400 0.097 0.000 0.792 229 E CB 0.620 30.398 29.700 0.131 0.000 1.125 229 E HN 0.208 nan 8.360 nan 0.000 0.397 230 L N 4.417 125.623 121.223 -0.027 0.000 2.362 230 L HA 0.389 4.720 4.340 -0.015 0.000 0.271 230 L C -0.463 176.195 176.870 -0.354 0.000 1.002 230 L CA -0.965 53.789 54.840 -0.143 0.000 0.818 230 L CB 1.703 43.710 42.059 -0.087 0.000 1.298 230 L HN 0.469 nan 8.230 nan 0.000 0.420 231 V N -0.908 118.602 119.914 -0.674 0.000 2.837 231 V HA 0.560 4.671 4.120 -0.015 0.000 0.310 231 V C 0.204 176.064 176.094 -0.391 0.000 1.059 231 V CA -1.041 60.839 62.300 -0.700 0.000 1.004 231 V CB 1.382 32.476 31.823 -1.214 0.000 1.045 231 V HN 0.832 nan 8.190 nan 0.000 0.465 232 E N 1.223 121.264 120.200 -0.265 0.000 2.384 232 E HA 0.122 4.463 4.350 -0.015 0.000 0.266 232 E C -0.247 176.285 176.600 -0.112 0.000 1.012 232 E CA -0.415 55.895 56.400 -0.150 0.000 0.901 232 E CB 0.668 30.306 29.700 -0.104 0.000 0.967 232 E HN 0.848 nan 8.360 nan 0.000 0.435 233 T N 5.688 120.211 114.554 -0.052 0.000 2.871 233 T HA 0.046 4.387 4.350 -0.015 0.000 0.296 233 T C 0.139 174.897 174.700 0.097 0.000 0.998 233 T CA 0.152 62.278 62.100 0.042 0.000 1.162 233 T CB -0.002 68.881 68.868 0.025 0.000 0.947 233 T HN 0.450 nan 8.240 nan 0.000 0.536 234 R N 3.366 123.963 120.500 0.163 0.000 2.778 234 R HA 0.596 4.927 4.340 -0.015 0.000 0.277 234 R C -3.148 173.290 176.300 0.230 0.000 0.977 234 R CA -2.553 53.652 56.100 0.175 0.000 0.950 234 R CB 1.169 31.520 30.300 0.086 0.000 1.165 234 R HN 0.272 nan 8.270 nan 0.000 0.474 235 P HA 0.072 nan 4.420 nan 0.000 0.280 235 P C -0.078 177.119 177.300 -0.171 0.000 1.244 235 P CA -0.128 62.836 63.100 -0.226 0.000 0.784 235 P CB 1.678 33.269 31.700 -0.183 0.000 0.913 236 A N 3.281 125.948 122.820 -0.254 0.000 2.014 236 A HA 0.253 4.564 4.320 -0.015 0.000 0.218 236 A C 1.647 179.165 177.584 -0.110 0.000 1.163 236 A CA 1.566 53.522 52.037 -0.135 0.000 0.652 236 A CB -1.187 17.729 19.000 -0.141 0.000 0.808 236 A HN 0.694 nan 8.150 nan 0.000 0.449 237 G N -0.544 108.167 108.800 -0.149 0.000 2.205 237 G HA2 -0.170 3.781 3.960 -0.015 0.000 0.180 237 G HA3 -0.170 3.781 3.960 -0.015 0.000 0.180 237 G C 0.036 174.877 174.900 -0.098 0.000 1.004 237 G CA 0.705 45.744 45.100 -0.102 0.000 0.670 237 G HN 0.866 nan 8.290 nan 0.000 0.496 238 D N -0.887 119.441 120.400 -0.120 0.000 2.673 238 D HA 0.359 4.990 4.640 -0.015 0.000 0.278 238 D C 1.215 177.449 176.300 -0.110 0.000 1.393 238 D CA -0.100 53.844 54.000 -0.095 0.000 0.805 238 D CB -0.158 40.600 40.800 -0.069 0.000 1.110 238 D HN 0.462 nan 8.370 nan 0.000 0.476 239 R N -1.264 119.141 120.500 -0.158 0.000 3.405 239 R HA -0.133 4.198 4.340 -0.015 0.000 0.458 239 R C 0.178 176.389 176.300 -0.148 0.000 0.589 239 R CA 1.512 57.528 56.100 -0.140 0.000 1.480 239 R CB -2.525 27.721 30.300 -0.090 0.000 2.107 239 R HN 0.504 nan 8.270 nan 0.000 0.379 240 T N -1.322 113.125 114.554 -0.179 0.000 2.847 240 T HA 0.675 5.016 4.350 -0.015 0.000 0.279 240 T C 0.144 174.558 174.700 -0.476 0.000 0.984 240 T CA -0.431 61.594 62.100 -0.124 0.000 0.988 240 T CB 0.999 69.826 68.868 -0.068 0.000 1.040 240 T HN 0.095 nan 8.240 nan 0.000 0.528 241 F N -0.265 119.431 119.950 -0.423 0.000 2.598 241 F HA 0.580 5.099 4.527 -0.012 0.000 0.327 241 F C 0.417 175.649 175.800 -0.947 0.000 1.057 241 F CA -1.007 56.627 58.000 -0.609 0.000 0.957 241 F CB 2.356 41.014 39.000 -0.570 0.000 1.278 241 F HN 0.549 nan 8.300 nan 0.000 0.484 242 Q N 1.164 120.853 119.800 -0.185 0.000 2.423 242 Q HA 0.643 4.974 4.340 -0.015 0.000 0.278 242 Q C -1.417 174.786 176.000 0.339 0.000 1.097 242 Q CA -1.283 54.587 55.803 0.111 0.000 0.809 242 Q CB 3.713 32.570 28.738 0.199 0.000 1.391 242 Q HN 0.519 nan 8.270 nan 0.000 0.428 243 K N 1.483 122.170 120.400 0.479 0.000 2.587 243 K HA 0.469 4.779 4.320 -0.015 0.000 0.276 243 K C -2.017 174.734 176.600 0.250 0.000 0.956 243 K CA -0.592 55.846 56.287 0.252 0.000 0.857 243 K CB 1.865 34.518 32.500 0.256 0.000 1.431 243 K HN 0.781 nan 8.250 nan 0.000 0.420 244 W N 0.898 122.173 121.300 -0.043 0.000 3.083 244 W HA 0.817 5.466 4.660 -0.017 0.000 0.333 244 W C -1.898 174.521 176.519 -0.166 0.000 1.217 244 W CA -1.140 56.065 57.345 -0.234 0.000 1.170 244 W CB 1.415 30.433 29.460 -0.737 0.000 1.437 244 W HN 0.679 nan 8.180 nan 0.000 0.557 245 A N 1.414 124.463 122.820 0.381 0.000 2.374 245 A HA 0.863 5.174 4.320 -0.015 0.000 0.305 245 A C -1.283 176.631 177.584 0.551 0.000 1.053 245 A CA -0.551 51.736 52.037 0.417 0.000 0.726 245 A CB 1.280 20.421 19.000 0.235 0.000 1.229 245 A HN 1.231 nan 8.150 nan 0.000 0.431 246 A N 1.136 124.224 122.820 0.447 0.000 2.401 246 A HA 0.842 5.153 4.320 -0.015 0.000 0.310 246 A C -1.070 176.471 177.584 -0.072 0.000 1.075 246 A CA -0.644 51.466 52.037 0.122 0.000 0.746 246 A CB 1.693 20.653 19.000 -0.067 0.000 1.277 246 A HN 2.077 nan 8.150 nan 0.000 0.425 247 V N 2.642 122.305 119.914 -0.419 0.000 2.760 247 V HA 0.577 4.688 4.120 -0.015 0.000 0.309 247 V C -1.092 174.688 176.094 -0.523 0.000 1.077 247 V CA -0.479 61.526 62.300 -0.491 0.000 0.910 247 V CB 2.083 33.457 31.823 -0.748 0.000 1.008 247 V HN 0.814 nan 8.190 nan 0.000 0.424 248 V N 7.333 127.031 119.914 -0.361 0.000 2.406 248 V HA 0.526 4.637 4.120 -0.015 0.000 0.272 248 V C 0.194 176.069 176.094 -0.366 0.000 1.043 248 V CA 0.112 62.214 62.300 -0.331 0.000 0.915 248 V CB 1.257 32.959 31.823 -0.202 0.000 0.988 248 V HN 0.914 nan 8.190 nan 0.000 0.466 249 V N 3.954 123.609 119.914 -0.432 0.000 2.960 249 V HA 0.772 4.883 4.120 -0.015 0.000 0.315 249 V C -2.864 173.127 176.094 -0.171 0.000 1.087 249 V CA -2.997 59.072 62.300 -0.385 0.000 0.982 249 V CB 2.146 33.536 31.823 -0.721 0.000 1.039 249 V HN 0.634 nan 8.190 nan 0.000 0.437 250 P HA 0.271 nan 4.420 nan 0.000 0.276 250 P C -0.291 177.028 177.300 0.030 0.000 1.230 250 P CA 0.265 63.374 63.100 0.016 0.000 0.776 250 P CB 0.821 32.556 31.700 0.057 0.000 0.888 251 S N 2.247 117.974 115.700 0.043 0.000 2.516 251 S HA 0.373 4.834 4.470 -0.015 0.000 0.282 251 S C 1.421 176.075 174.600 0.090 0.000 1.286 251 S CA 1.299 59.541 58.200 0.070 0.000 1.066 251 S CB -0.786 62.460 63.200 0.078 0.000 0.884 251 S HN 0.839 nan 8.310 nan 0.000 0.491 252 G N 3.703 112.571 108.800 0.113 0.000 2.253 252 G HA2 -0.171 3.780 3.960 -0.015 0.000 0.209 252 G HA3 -0.171 3.780 3.960 -0.015 0.000 0.209 252 G C 0.164 175.142 174.900 0.129 0.000 0.997 252 G CA 0.122 45.290 45.100 0.113 0.000 0.640 252 G HN 0.683 nan 8.290 nan 0.000 0.496 253 E N 0.481 120.768 120.200 0.145 0.000 2.496 253 E HA 0.356 4.696 4.350 -0.015 0.000 0.200 253 E C 1.279 178.044 176.600 0.275 0.000 1.016 253 E CA 0.021 56.532 56.400 0.186 0.000 0.962 253 E CB 0.334 30.149 29.700 0.192 0.000 1.071 253 E HN 0.428 nan 8.360 nan 0.000 0.457 254 E N 1.467 121.815 120.200 0.247 0.000 2.114 254 E HA -0.207 4.134 4.350 -0.015 0.000 0.199 254 E C 1.618 178.447 176.600 0.381 0.000 1.008 254 E CA 1.198 57.769 56.400 0.285 0.000 0.810 254 E CB 0.010 29.918 29.700 0.346 0.000 0.739 254 E HN 0.211 nan 8.360 nan 0.000 0.456 255 Q N -0.026 119.961 119.800 0.311 0.000 2.482 255 Q HA 0.016 4.347 4.340 -0.015 0.000 0.209 255 Q C 1.356 177.483 176.000 0.213 0.000 0.961 255 Q CA 0.425 56.383 55.803 0.260 0.000 0.945 255 Q CB 0.176 29.018 28.738 0.174 0.000 1.012 255 Q HN 0.322 nan 8.270 nan 0.000 0.515 256 R N -0.631 119.997 120.500 0.213 0.000 2.240 256 R HA 0.039 4.370 4.340 -0.015 0.000 0.203 256 R C -0.051 176.235 176.300 -0.022 0.000 1.011 256 R CA 0.314 56.440 56.100 0.043 0.000 1.007 256 R CB 0.322 30.578 30.300 -0.073 0.000 0.911 256 R HN 0.136 nan 8.270 nan 0.000 0.468 257 Y N 0.668 121.070 120.300 0.169 0.000 2.323 257 Y HA 0.224 4.765 4.550 -0.015 0.000 0.331 257 Y C 0.608 176.779 175.900 0.450 0.000 1.092 257 Y CA -0.593 57.670 58.100 0.271 0.000 1.150 257 Y CB 1.664 40.175 38.460 0.086 0.000 1.200 257 Y HN -0.107 nan 8.280 nan 0.000 0.472 258 T N -0.860 114.074 114.554 0.633 0.000 2.906 258 T HA 0.506 4.847 4.350 -0.015 0.000 0.295 258 T C -1.113 173.618 174.700 0.051 0.000 1.061 258 T CA -0.883 61.415 62.100 0.331 0.000 1.000 258 T CB 1.344 70.282 68.868 0.117 0.000 1.103 258 T HN 0.751 nan 8.240 nan 0.000 0.486 259 c N 3.156 121.473 118.600 -0.473 0.000 2.351 259 c HA 0.618 5.179 4.570 -0.015 0.000 0.326 259 c C -0.533 173.178 174.090 -0.632 0.000 1.272 259 c CA -0.389 55.435 56.329 -0.843 0.000 1.650 259 c CB -0.555 41.262 42.510 -1.154 0.000 2.257 259 c HN 0.995 nan 8.230 nan 0.000 0.505 260 H N 4.604 123.502 119.070 -0.287 0.000 2.587 260 H HA 0.476 5.033 4.556 0.002 0.000 0.325 260 H C -0.711 174.525 175.328 -0.155 0.000 1.012 260 H CA -0.299 55.655 56.048 -0.157 0.000 1.213 260 H CB 1.662 31.369 29.762 -0.092 0.000 1.431 260 H HN 0.486 nan 8.280 nan 0.000 0.492 261 V N 4.295 124.181 119.914 -0.048 0.000 2.513 261 V HA 0.236 4.347 4.120 -0.015 0.000 0.299 261 V C -0.130 175.948 176.094 -0.026 0.000 1.035 261 V CA -0.795 61.466 62.300 -0.064 0.000 0.889 261 V CB 1.954 33.726 31.823 -0.085 0.000 0.988 261 V HN 0.716 nan 8.190 nan 0.000 0.440 262 Q N 3.394 123.172 119.800 -0.036 0.000 2.337 262 Q HA 0.692 5.023 4.340 -0.015 0.000 0.270 262 Q C -1.300 174.707 176.000 0.012 0.000 1.043 262 Q CA -0.747 55.048 55.803 -0.013 0.000 0.794 262 Q CB 2.968 31.689 28.738 -0.030 0.000 1.281 262 Q HN 0.908 nan 8.270 nan 0.000 0.446 263 H N -0.091 118.925 119.070 -0.089 0.000 3.085 263 H HA 0.063 4.609 4.556 -0.016 0.000 0.356 263 H C 0.025 175.330 175.328 -0.039 0.000 1.178 263 H CA -0.324 55.667 56.048 -0.095 0.000 1.214 263 H CB 1.809 31.493 29.762 -0.129 0.000 1.881 263 H HN 0.772 nan 8.280 nan 0.000 0.538 264 E N 2.365 122.222 120.200 -0.572 0.000 2.171 264 E HA -0.116 4.225 4.350 -0.015 0.000 0.197 264 E C 1.248 177.804 176.600 -0.073 0.000 0.997 264 E CA 1.416 57.633 56.400 -0.305 0.000 0.810 264 E CB -0.248 29.238 29.700 -0.357 0.000 0.738 264 E HN 0.766 nan 8.360 nan 0.000 0.467 265 G N 0.280 109.158 108.800 0.131 0.000 3.181 265 G HA2 0.173 4.123 3.960 -0.015 0.000 0.219 265 G HA3 0.173 4.123 3.960 -0.015 0.000 0.219 265 G C 0.156 175.175 174.900 0.199 0.000 1.182 265 G CA -0.291 44.958 45.100 0.248 0.000 0.791 265 G HN 0.024 nan 8.290 nan 0.000 0.537 266 L N 0.666 121.984 121.223 0.158 0.000 2.322 266 L HA 0.332 4.663 4.340 -0.015 0.000 0.281 266 L C -1.108 175.799 176.870 0.061 0.000 1.014 266 L CA -2.017 52.885 54.840 0.104 0.000 0.815 266 L CB 2.381 44.498 42.059 0.097 0.000 1.247 266 L HN -0.101 nan 8.230 nan 0.000 0.421 267 P HA -0.150 nan 4.420 nan 0.000 0.214 267 P C -0.524 176.792 177.300 0.027 0.000 1.163 267 P CA 1.427 64.547 63.100 0.035 0.000 0.889 267 P CB 0.067 31.786 31.700 0.032 0.000 0.790 268 K N -1.113 119.305 120.400 0.029 0.000 2.498 268 K HA 0.466 4.777 4.320 -0.015 0.000 0.254 268 K C -3.001 173.615 176.600 0.027 0.000 0.933 268 K CA -2.304 53.997 56.287 0.024 0.000 0.806 268 K CB 1.498 34.010 32.500 0.021 0.000 1.301 268 K HN -0.203 nan 8.250 nan 0.000 0.432 269 P HA -0.074 nan 4.420 nan 0.000 0.263 269 P C -0.479 176.836 177.300 0.025 0.000 1.175 269 P CA 0.097 63.214 63.100 0.029 0.000 0.761 269 P CB 0.540 32.262 31.700 0.037 0.000 0.794 270 L N 2.378 123.605 121.223 0.006 0.000 2.421 270 L HA 0.410 4.741 4.340 -0.015 0.000 0.263 270 L C 0.839 177.664 176.870 -0.074 0.000 1.122 270 L CA -0.006 54.822 54.840 -0.020 0.000 0.804 270 L CB 0.845 42.890 42.059 -0.024 0.000 1.150 270 L HN 0.371 nan 8.230 nan 0.000 0.457 271 T N 2.702 117.189 114.554 -0.112 0.000 3.050 271 T HA 0.587 4.928 4.350 -0.015 0.000 0.310 271 T C -0.726 173.872 174.700 -0.170 0.000 0.978 271 T CA -0.446 61.501 62.100 -0.256 0.000 1.013 271 T CB 1.101 69.842 68.868 -0.211 0.000 1.000 271 T HN 0.107 nan 8.240 nan 0.000 0.447 272 L N 3.021 124.125 121.223 -0.199 0.000 2.286 272 L HA 0.860 5.191 4.340 -0.015 0.000 0.265 272 L C 0.257 177.123 176.870 -0.006 0.000 1.012 272 L CA -0.938 53.860 54.840 -0.070 0.000 0.818 272 L CB 1.650 43.689 42.059 -0.032 0.000 1.337 272 L HN 0.668 nan 8.230 nan 0.000 0.438 273 R N -0.885 119.685 120.500 0.117 0.000 2.795 273 R HA 0.482 4.813 4.340 -0.015 0.000 0.268 273 R C -1.889 174.609 176.300 0.328 0.000 1.041 273 R CA -0.895 55.358 56.100 0.255 0.000 0.927 273 R CB 0.786 31.210 30.300 0.206 0.000 1.235 273 R HN 0.469 nan 8.270 nan 0.000 0.463 274 W N 2.413 123.826 121.300 0.189 0.000 2.287 274 W HA 0.258 4.908 4.660 -0.017 0.000 0.313 274 W C -0.730 175.838 176.519 0.082 0.000 1.267 274 W CA -0.365 57.068 57.345 0.147 0.000 1.201 274 W CB 1.009 30.560 29.460 0.152 0.000 1.196 274 W HN 0.447 nan 8.180 nan 0.000 0.536 275 E N 8.248 128.261 120.200 -0.312 0.000 2.081 275 E HA 0.089 4.430 4.350 -0.015 0.000 0.281 275 E C -1.384 174.645 176.600 -0.951 0.000 0.986 275 E CA -1.833 54.296 56.400 -0.451 0.000 0.796 275 E CB 0.915 30.509 29.700 -0.177 0.000 1.085 275 E HN 0.392 nan 8.360 nan 0.000 0.398 276 P HA -0.147 nan 4.420 nan 0.000 0.229 276 P C 0.122 177.100 177.300 -0.537 0.000 1.147 276 P CA 0.898 63.358 63.100 -1.066 0.000 0.766 276 P CB 0.591 31.900 31.700 -0.652 0.000 0.775 277 S N 0.000 115.483 115.700 -0.361 0.000 2.498 277 S HA 0.000 4.461 4.470 -0.015 0.000 0.327 277 S CA 0.000 58.099 58.200 -0.169 0.000 1.107 277 S CB 0.000 63.121 63.200 -0.131 0.000 0.593 277 S HN 0.000 nan 8.310 nan 0.000 0.517