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 2za5_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HGPYWMHFcG GSLIHPQWVL TAAHcVGPDV DATA SEQUENCE KDLAALRVQL REQHLYYQDQ LLPVSRIIVH PQFYTAQIGA DIALLELEEP DATA SEQUENCE VKVSSHVHTV TLPPASETFP PGMPcWVTGW GDVDNDERLP PPFPLKQVKV DATA SEQUENCE PIMENHIcDA KYHLGAYTGD DVRIVRDDML cAGNTRRDSc QGDSGGPLVc DATA SEQUENCE KVNGTWLQAG VVSWGEGcAQ PNRPGIYTRV TYYLDWIHHY VPK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.124 176.117 0.012 0.000 1.063 16 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 16 I CB 0.000 37.979 38.000 -0.035 0.000 1.214 17 V N 4.865 124.784 119.914 0.008 0.000 2.427 17 V HA 0.874 4.994 4.120 0.000 0.000 0.286 17 V C 0.893 176.987 176.094 -0.000 0.000 1.034 17 V CA 0.620 62.926 62.300 0.009 0.000 0.893 17 V CB 0.952 32.779 31.823 0.006 0.000 0.982 17 V HN 1.170 nan 8.190 nan 0.000 0.452 18 G N 3.641 112.443 108.800 0.004 0.000 2.645 18 G HA2 0.315 4.275 3.960 0.000 0.000 0.239 18 G HA3 0.315 4.275 3.960 0.000 0.000 0.239 18 G C 0.584 175.489 174.900 0.009 0.000 1.331 18 G CA -0.336 44.764 45.100 0.000 0.000 0.890 18 G HN 2.335 nan 8.290 nan 0.000 0.572 19 G N -1.330 107.478 108.800 0.012 0.000 2.598 19 G HA2 0.230 4.190 3.960 0.000 0.000 0.269 19 G HA3 0.230 4.190 3.960 0.000 0.000 0.269 19 G C 0.044 174.981 174.900 0.061 0.000 1.289 19 G CA 1.689 46.818 45.100 0.048 0.000 0.926 19 G HN 1.986 nan 8.290 nan 0.000 0.567 20 Q N -1.538 118.313 119.800 0.085 0.000 2.685 20 Q HA 0.491 4.831 4.340 0.000 0.000 0.301 20 Q C -0.598 175.438 176.000 0.059 0.000 0.924 20 Q CA -0.360 55.486 55.803 0.072 0.000 0.755 20 Q CB 1.294 30.085 28.738 0.088 0.000 1.470 20 Q HN 0.872 nan 8.270 nan 0.000 0.434 21 E N 0.470 120.692 120.200 0.037 0.000 2.415 21 E HA 0.348 4.698 4.350 0.000 0.000 0.263 21 E C -1.032 175.577 176.600 0.014 0.000 0.995 21 E CA 0.130 56.535 56.400 0.008 0.000 0.915 21 E CB 0.768 30.470 29.700 0.004 0.000 0.951 21 E HN 0.552 nan 8.360 nan 0.000 0.449 22 A N 5.597 128.415 122.820 -0.003 0.000 2.425 22 A HA 0.330 4.650 4.320 0.000 0.000 0.249 22 A C -2.250 175.294 177.584 -0.066 0.000 1.084 22 A CA -1.290 50.763 52.037 0.028 0.000 0.781 22 A CB 0.120 19.194 19.000 0.123 0.000 1.019 22 A HN 0.553 nan 8.150 nan 0.000 0.490 23 P HA 0.141 nan 4.420 nan 0.000 0.269 23 P C 0.782 177.979 177.300 -0.172 0.000 1.215 23 P CA -0.337 62.672 63.100 -0.152 0.000 0.780 23 P CB 0.514 32.093 31.700 -0.202 0.000 0.898 24 R N 1.763 122.190 120.500 -0.122 0.000 2.152 24 R HA -0.117 4.223 4.340 0.000 0.000 0.232 24 R C 1.559 177.822 176.300 -0.062 0.000 1.117 24 R CA 2.003 58.059 56.100 -0.074 0.000 0.981 24 R CB -0.370 29.869 30.300 -0.102 0.000 0.870 24 R HN 0.587 nan 8.270 nan 0.000 0.451 25 S N -0.426 115.182 115.700 -0.153 0.000 2.562 25 S HA 0.098 4.568 4.470 0.000 0.000 0.221 25 S C 0.268 174.671 174.600 -0.328 0.000 0.975 25 S CA -0.116 57.992 58.200 -0.154 0.000 0.918 25 S CB 0.160 63.268 63.200 -0.152 0.000 0.772 25 S HN 0.127 nan 8.310 nan 0.000 0.531 26 K N 0.564 120.645 120.400 -0.533 0.000 2.095 26 K HA 0.260 4.580 4.320 0.000 0.000 0.252 26 K C -0.771 175.173 176.600 -1.093 0.000 0.977 26 K CA -0.749 54.898 56.287 -1.065 0.000 0.900 26 K CB 0.484 32.049 32.500 -1.559 0.000 1.060 26 K HN 0.484 nan 8.250 nan 0.000 0.449 27 W N 0.594 121.292 121.300 -1.002 0.000 6.199 27 W HA -0.113 4.547 4.660 0.000 0.000 0.416 27 W C -1.627 174.075 176.519 -1.361 0.000 1.636 27 W CA -0.671 55.771 57.345 -1.506 0.000 1.040 27 W CB -1.730 27.158 29.460 -0.953 0.000 2.854 27 W HN 0.543 nan 8.180 nan 0.000 1.467 28 P HA -0.145 nan 4.420 nan 0.000 0.234 28 P C 1.048 178.049 177.300 -0.498 0.000 1.167 28 P CA 1.860 64.524 63.100 -0.727 0.000 0.763 28 P CB -0.221 31.058 31.700 -0.701 0.000 0.835 29 W N -0.505 120.677 121.300 -0.197 0.000 3.290 29 W HA 0.388 5.048 4.660 0.000 0.000 0.287 29 W C 0.590 177.086 176.519 -0.039 0.000 1.288 29 W CA -0.626 56.658 57.345 -0.103 0.000 1.725 29 W CB -1.385 28.038 29.460 -0.062 0.000 1.103 29 W HN -0.152 nan 8.180 nan 0.000 0.670 30 Q N 3.028 122.772 119.800 -0.094 0.000 2.311 30 Q HA 0.325 4.665 4.340 0.000 0.000 0.272 30 Q C -0.126 175.959 176.000 0.141 0.000 1.012 30 Q CA -0.118 55.706 55.803 0.033 0.000 0.891 30 Q CB 1.129 29.771 28.738 -0.161 0.000 1.201 30 Q HN 0.262 nan 8.270 nan 0.000 0.391 31 V N 0.612 120.651 119.914 0.209 0.000 3.126 31 V HA 0.879 4.999 4.120 0.000 0.000 0.314 31 V C -0.814 175.470 176.094 0.317 0.000 1.138 31 V CA -0.628 61.804 62.300 0.220 0.000 1.034 31 V CB 2.038 33.924 31.823 0.104 0.000 1.075 31 V HN 0.734 nan 8.190 nan 0.000 0.442 32 S N 1.432 117.210 115.700 0.130 0.000 2.502 32 S HA 0.720 5.190 4.470 0.000 0.000 0.304 32 S C -0.859 173.655 174.600 -0.143 0.000 1.097 32 S CA -0.749 57.471 58.200 0.033 0.000 1.045 32 S CB 0.808 63.849 63.200 -0.265 0.000 1.019 32 S HN 0.816 nan 8.310 nan 0.000 0.481 33 L N 5.091 126.086 121.223 -0.380 0.000 2.312 33 L HA 0.646 4.986 4.340 0.000 0.000 0.281 33 L C 0.280 176.907 176.870 -0.406 0.000 1.070 33 L CA -0.898 53.657 54.840 -0.473 0.000 0.805 33 L CB 0.849 42.401 42.059 -0.846 0.000 1.174 33 L HN 0.506 nan 8.230 nan 0.000 0.434 34 R N 2.423 122.972 120.500 0.083 0.000 2.562 34 R HA 0.584 4.924 4.340 0.000 0.000 0.298 34 R C -0.976 175.711 176.300 0.646 0.000 0.961 34 R CA -0.780 55.546 56.100 0.377 0.000 0.881 34 R CB 2.560 33.083 30.300 0.373 0.000 1.159 34 R HN 0.368 nan 8.270 nan 0.000 0.450 35 V N 3.263 123.454 119.914 0.462 0.000 2.513 35 V HA 0.259 4.379 4.120 0.000 0.000 0.299 35 V C 0.028 176.004 176.094 -0.197 0.000 1.035 35 V CA -0.693 61.682 62.300 0.124 0.000 0.889 35 V CB 1.454 33.119 31.823 -0.262 0.000 0.988 35 V HN 0.742 nan 8.190 nan 0.000 0.440 36 H N 4.880 123.603 119.070 -0.579 0.000 2.790 36 H HA 0.568 5.124 4.556 0.000 0.000 0.358 36 H C 0.096 174.973 175.328 -0.752 0.000 1.103 36 H CA 0.964 56.235 56.048 -1.295 0.000 1.426 36 H CB 1.472 30.497 29.762 -1.229 0.000 1.424 36 H HN 0.976 nan 8.280 nan 0.000 0.599 37 G N 3.336 111.162 108.800 -1.623 0.000 2.450 37 G HA2 0.046 4.006 3.960 0.000 0.000 0.273 37 G HA3 0.046 4.006 3.960 0.000 0.000 0.273 37 G C -2.137 172.258 174.900 -0.842 0.000 1.221 37 G CA -0.454 44.061 45.100 -0.976 0.000 0.900 37 G HN 0.396 nan 8.290 nan 0.000 0.483 38 P HA 0.096 nan 4.420 nan 0.000 0.218 38 P C -0.172 177.064 177.300 -0.106 0.000 1.146 38 P CA 1.664 64.643 63.100 -0.201 0.000 0.813 38 P CB -0.211 31.468 31.700 -0.035 0.000 0.778 39 Y N -6.091 113.982 120.300 -0.379 0.000 2.705 39 Y HA 0.568 5.118 4.550 0.000 0.000 0.332 39 Y C -1.449 174.237 175.900 -0.355 0.000 1.221 39 Y CA -2.553 55.358 58.100 -0.315 0.000 1.059 39 Y CB -0.135 38.177 38.460 -0.247 0.000 1.298 39 Y HN -0.296 nan 8.280 nan 0.000 0.459 40 W N 3.708 124.957 121.300 -0.086 0.000 2.430 40 W HA 0.427 5.087 4.660 0.000 0.000 0.380 40 W C 0.104 176.598 176.519 -0.041 0.000 1.045 40 W CA -0.263 57.038 57.345 -0.074 0.000 1.547 40 W CB 0.652 30.148 29.460 0.060 0.000 1.554 40 W HN 0.466 nan 8.180 nan 0.000 0.378 41 M N 3.261 122.752 119.600 -0.182 0.000 2.216 41 M HA 0.188 4.668 4.480 0.000 0.000 0.356 41 M C 0.257 176.703 176.300 0.244 0.000 1.205 41 M CA -0.667 54.557 55.300 -0.128 0.000 1.122 41 M CB 0.590 32.834 32.600 -0.593 0.000 1.571 41 M HN 0.398 nan 8.290 nan 0.000 0.464 42 H N 4.624 123.857 119.070 0.272 0.000 2.964 42 H HA 0.105 4.661 4.556 0.000 0.000 0.328 42 H C -0.304 175.124 175.328 0.167 0.000 1.030 42 H CA 0.957 57.054 56.048 0.082 0.000 1.445 42 H CB 0.365 30.052 29.762 -0.125 0.000 1.449 42 H HN 0.631 nan 8.280 nan 0.000 0.581 43 F N 1.017 120.666 119.950 -0.500 0.000 2.876 43 F HA 0.428 4.955 4.527 0.000 0.000 0.344 43 F C -0.550 175.064 175.800 -0.310 0.000 1.029 43 F CA -0.682 57.160 58.000 -0.263 0.000 1.154 43 F CB 0.107 39.032 39.000 -0.125 0.000 1.040 43 F HN 0.472 nan 8.300 nan 0.000 0.576 44 c N 0.682 118.575 118.600 -1.178 0.000 3.307 44 c HA 0.742 5.312 4.570 0.000 0.000 0.333 44 c C 0.590 174.396 174.090 -0.473 0.000 1.291 44 c CA -0.544 55.414 56.329 -0.619 0.000 1.273 44 c CB 1.135 43.295 42.510 -0.583 0.000 1.580 44 c HN 0.723 nan 8.230 nan 0.000 0.481 45 G N 0.151 108.910 108.800 -0.069 0.000 2.531 45 G HA2 0.821 4.781 3.960 0.000 0.000 0.313 45 G HA3 0.821 4.781 3.960 0.000 0.000 0.313 45 G C -0.168 174.727 174.900 -0.008 0.000 1.238 45 G CA 0.258 45.410 45.100 0.087 0.000 0.994 45 G HN 1.431 nan 8.290 nan 0.000 0.493 46 G N -1.621 107.217 108.800 0.062 0.000 2.548 46 G HA2 0.659 4.619 3.960 0.000 0.000 0.301 46 G HA3 0.659 4.619 3.960 0.000 0.000 0.301 46 G C -0.979 173.991 174.900 0.117 0.000 1.349 46 G CA 0.342 45.475 45.100 0.055 0.000 0.792 46 G HN 1.554 nan 8.290 nan 0.000 0.481 47 S N -1.182 114.595 115.700 0.127 0.000 2.540 47 S HA 0.632 5.102 4.470 0.000 0.000 0.275 47 S C -1.216 173.489 174.600 0.175 0.000 1.123 47 S CA -0.677 57.636 58.200 0.188 0.000 0.907 47 S CB 1.945 65.237 63.200 0.154 0.000 1.081 47 S HN 1.198 nan 8.310 nan 0.000 0.476 48 L N 3.387 124.741 121.223 0.218 0.000 2.369 48 L HA 0.486 4.826 4.340 0.000 0.000 0.279 48 L C 0.579 177.569 176.870 0.199 0.000 1.108 48 L CA -0.149 54.812 54.840 0.201 0.000 0.852 48 L CB 0.074 42.247 42.059 0.190 0.000 1.169 48 L HN 0.844 nan 8.230 nan 0.000 0.452 49 I N 1.047 121.747 120.570 0.216 0.000 4.057 49 I HA 0.397 4.567 4.170 0.000 0.000 0.334 49 I C 0.065 176.349 176.117 0.279 0.000 1.308 49 I CA -0.337 61.079 61.300 0.193 0.000 1.125 49 I CB -0.038 38.050 38.000 0.147 0.000 1.034 49 I HN 0.683 nan 8.210 nan 0.000 0.401 50 H N -0.008 119.189 119.070 0.212 0.000 3.064 50 H HA 0.356 4.912 4.556 0.000 0.000 0.352 50 H C -2.647 172.813 175.328 0.219 0.000 1.260 50 H CA -1.146 55.039 56.048 0.227 0.000 1.160 50 H CB 1.989 31.933 29.762 0.303 0.000 1.879 50 H HN -0.363 nan 8.280 nan 0.000 0.544 51 P HA -0.142 nan 4.420 nan 0.000 0.222 51 P C 0.527 177.904 177.300 0.128 0.000 1.142 51 P CA 1.400 64.477 63.100 -0.038 0.000 0.788 51 P CB 0.264 31.863 31.700 -0.167 0.000 0.767 52 Q N -3.123 116.937 119.800 0.433 0.000 2.149 52 Q HA 0.126 4.466 4.340 0.000 0.000 0.221 52 Q C -0.921 174.987 176.000 -0.153 0.000 0.807 52 Q CA -0.200 55.698 55.803 0.158 0.000 1.000 52 Q CB 0.449 29.250 28.738 0.105 0.000 1.157 52 Q HN 0.114 nan 8.270 nan 0.000 0.487 53 W N -0.132 121.291 121.300 0.204 0.000 2.839 53 W HA 0.529 5.189 4.660 0.000 0.000 0.334 53 W C -1.005 175.572 176.519 0.096 0.000 1.064 53 W CA -0.653 56.754 57.345 0.103 0.000 1.236 53 W CB 1.464 30.957 29.460 0.054 0.000 1.405 53 W HN -0.322 nan 8.180 nan 0.000 0.478 54 V N 4.630 124.703 119.914 0.265 0.000 2.483 54 V HA 0.470 4.590 4.120 0.000 0.000 0.295 54 V C -0.674 175.535 176.094 0.193 0.000 1.035 54 V CA -1.029 61.382 62.300 0.185 0.000 0.896 54 V CB 1.485 33.366 31.823 0.097 0.000 0.986 54 V HN 0.386 nan 8.190 nan 0.000 0.447 55 L N 4.557 125.872 121.223 0.153 0.000 2.317 55 L HA 0.889 5.229 4.340 0.000 0.000 0.281 55 L C -0.121 176.796 176.870 0.078 0.000 1.024 55 L CA 0.947 55.865 54.840 0.129 0.000 0.810 55 L CB 1.850 43.978 42.059 0.115 0.000 1.240 55 L HN 0.855 nan 8.230 nan 0.000 0.427 56 T N 2.780 117.362 114.554 0.047 0.000 2.648 56 T HA 0.789 5.139 4.350 0.000 0.000 0.304 56 T C -1.478 173.177 174.700 -0.074 0.000 1.312 56 T CA -0.040 62.049 62.100 -0.018 0.000 1.023 56 T CB 0.917 69.758 68.868 -0.044 0.000 1.612 56 T HN 0.927 nan 8.240 nan 0.000 0.487 57 A N 0.598 123.321 122.820 -0.162 0.000 2.310 57 A HA 0.744 5.064 4.320 0.000 0.000 0.299 57 A C 1.506 178.863 177.584 -0.378 0.000 1.147 57 A CA 0.271 52.150 52.037 -0.264 0.000 0.818 57 A CB 0.391 19.200 19.000 -0.318 0.000 1.096 57 A HN 1.262 nan 8.150 nan 0.000 0.495 58 A N 1.290 123.796 122.820 -0.523 0.000 1.940 58 A HA -0.194 4.126 4.320 0.000 0.000 0.219 58 A C 1.784 178.953 177.584 -0.691 0.000 1.176 58 A CA 1.896 53.499 52.037 -0.724 0.000 0.631 58 A CB -1.034 17.189 19.000 -1.294 0.000 0.814 58 A HN 1.107 nan 8.150 nan 0.000 0.446 59 H N -1.946 116.746 119.070 -0.630 0.000 2.559 59 H HA -0.028 4.528 4.556 0.000 0.000 0.273 59 H C 1.701 177.041 175.328 0.020 0.000 1.000 59 H CA 1.210 57.190 56.048 -0.113 0.000 1.195 59 H CB -0.672 29.150 29.762 0.100 0.000 1.368 59 H HN 0.432 nan 8.280 nan 0.000 0.592 60 c N 1.121 119.475 118.600 -0.410 0.000 2.464 60 c HA 0.001 4.571 4.570 0.000 0.000 0.278 60 c C 2.580 176.738 174.090 0.114 0.000 1.375 60 c CA 0.807 57.084 56.329 -0.087 0.000 1.761 60 c CB -0.407 42.029 42.510 -0.123 0.000 1.944 60 c HN 0.711 nan 8.230 nan 0.000 0.509 61 V N -2.852 117.078 119.914 0.027 0.000 3.502 61 V HA 0.587 4.707 4.120 0.000 0.000 0.288 61 V C 0.682 176.813 176.094 0.061 0.000 1.461 61 V CA 0.628 62.963 62.300 0.058 0.000 1.029 61 V CB -0.363 31.497 31.823 0.061 0.000 0.843 61 V HN 0.344 nan 8.190 nan 0.000 0.438 62 G N 0.443 109.301 108.800 0.098 0.000 2.975 62 G HA2 0.582 4.542 3.960 0.000 0.000 0.291 62 G HA3 0.582 4.542 3.960 0.000 0.000 0.291 62 G C -2.344 172.750 174.900 0.322 0.000 1.334 62 G CA -0.178 45.037 45.100 0.192 0.000 0.843 62 G HN -0.047 nan 8.290 nan 0.000 0.548 63 P HA 0.082 nan 4.420 nan 0.000 0.225 63 P C -0.312 177.078 177.300 0.149 0.000 1.156 63 P CA 0.493 63.759 63.100 0.276 0.000 0.787 63 P CB 0.175 31.962 31.700 0.145 0.000 0.802 64 D N 0.393 120.856 120.400 0.105 0.000 2.389 64 D HA 0.106 4.746 4.640 0.000 0.000 0.247 64 D C 0.133 176.467 176.300 0.056 0.000 1.128 64 D CA -0.127 53.909 54.000 0.060 0.000 0.884 64 D CB 0.972 41.794 40.800 0.035 0.000 1.194 64 D HN -0.174 nan 8.370 nan 0.000 0.441 65 V N 3.639 123.580 119.914 0.045 0.000 2.521 65 V HA 0.072 4.192 4.120 0.000 0.000 0.286 65 V C 0.814 176.920 176.094 0.020 0.000 1.034 65 V CA 0.196 62.519 62.300 0.038 0.000 1.045 65 V CB 0.322 32.166 31.823 0.035 0.000 0.974 65 V HN 0.337 nan 8.190 nan 0.000 0.480 66 K N 2.388 122.797 120.400 0.016 0.000 2.258 66 K HA 0.391 4.711 4.320 0.000 0.000 0.236 66 K C -0.550 176.053 176.600 0.004 0.000 1.008 66 K CA -1.018 55.268 56.287 -0.002 0.000 0.869 66 K CB 1.080 33.566 32.500 -0.022 0.000 1.171 66 K HN 0.607 nan 8.250 nan 0.000 0.447 67 D N 1.697 122.095 120.400 -0.003 0.000 2.371 67 D HA -0.030 4.610 4.640 0.000 0.000 0.256 67 D C 0.912 177.225 176.300 0.021 0.000 1.193 67 D CA -0.016 53.986 54.000 0.004 0.000 0.881 67 D CB 0.901 41.696 40.800 -0.008 0.000 1.143 67 D HN 0.302 nan 8.370 nan 0.000 0.473 68 L N 4.940 126.177 121.223 0.023 0.000 2.089 68 L HA -0.208 4.132 4.340 0.000 0.000 0.213 68 L C 2.203 179.105 176.870 0.053 0.000 1.079 68 L CA 2.194 57.053 54.840 0.032 0.000 0.758 68 L CB -0.772 41.296 42.059 0.015 0.000 0.891 68 L HN 0.625 nan 8.230 nan 0.000 0.433 69 A N -1.661 121.187 122.820 0.046 0.000 2.209 69 A HA 0.182 4.502 4.320 0.000 0.000 0.212 69 A C 2.058 179.732 177.584 0.150 0.000 1.158 69 A CA 1.059 53.138 52.037 0.069 0.000 0.742 69 A CB -0.678 18.337 19.000 0.025 0.000 0.790 69 A HN 0.405 nan 8.150 nan 0.000 0.472 70 A N -1.309 121.590 122.820 0.132 0.000 2.345 70 A HA 0.549 4.869 4.320 0.000 0.000 0.225 70 A C 0.272 178.058 177.584 0.337 0.000 1.243 70 A CA -0.062 52.073 52.037 0.164 0.000 0.875 70 A CB -0.220 18.794 19.000 0.024 0.000 0.929 70 A HN 0.528 nan 8.150 nan 0.000 0.502 71 L N 0.003 121.434 121.223 0.346 0.000 2.362 71 L HA 0.746 5.087 4.340 0.000 0.000 0.271 71 L C -0.782 176.214 176.870 0.209 0.000 1.002 71 L CA -0.444 54.601 54.840 0.342 0.000 0.818 71 L CB 1.534 43.715 42.059 0.203 0.000 1.298 71 L HN 0.146 nan 8.230 nan 0.000 0.420 72 R N 2.940 123.517 120.500 0.129 0.000 2.774 72 R HA 0.699 5.039 4.340 0.000 0.000 0.272 72 R C -1.706 174.556 176.300 -0.062 0.000 1.000 72 R CA -0.846 55.178 56.100 -0.126 0.000 0.906 72 R CB 2.084 32.082 30.300 -0.504 0.000 1.227 72 R HN 0.448 nan 8.270 nan 0.000 0.468 73 V N 1.867 121.722 119.914 -0.099 0.000 2.513 73 V HA 0.289 4.409 4.120 0.000 0.000 0.299 73 V C -0.383 175.657 176.094 -0.090 0.000 1.035 73 V CA -0.701 61.554 62.300 -0.076 0.000 0.889 73 V CB 1.765 33.555 31.823 -0.054 0.000 0.988 73 V HN 0.577 nan 8.190 nan 0.000 0.440 74 Q N 4.126 123.877 119.800 -0.082 0.000 2.333 74 Q HA 0.587 4.927 4.340 0.000 0.000 0.265 74 Q C -1.025 174.951 176.000 -0.040 0.000 0.989 74 Q CA -0.238 55.514 55.803 -0.085 0.000 0.842 74 Q CB 1.425 30.082 28.738 -0.134 0.000 1.262 74 Q HN 0.684 nan 8.270 nan 0.000 0.451 75 L N 1.976 123.186 121.223 -0.022 0.000 2.479 75 L HA 0.429 4.769 4.340 0.000 0.000 0.248 75 L C 0.466 177.346 176.870 0.017 0.000 1.205 75 L CA -1.028 53.814 54.840 0.003 0.000 0.817 75 L CB 0.225 42.278 42.059 -0.010 0.000 1.162 75 L HN 0.670 nan 8.230 nan 0.000 0.486 76 R N 1.608 122.099 120.500 -0.015 0.000 2.584 76 R HA -0.098 4.242 4.340 0.000 0.000 0.315 76 R C -0.698 175.608 176.300 0.010 0.000 0.863 76 R CA 0.889 56.967 56.100 -0.037 0.000 1.139 76 R CB -0.342 29.766 30.300 -0.321 0.000 0.880 76 R HN 0.495 nan 8.270 nan 0.000 0.413 77 E N 2.532 122.849 120.200 0.194 0.000 2.238 77 E HA 0.100 4.450 4.350 0.000 0.000 0.267 77 E C -0.061 176.711 176.600 0.287 0.000 0.887 77 E CA -0.903 55.620 56.400 0.205 0.000 0.769 77 E CB 1.719 31.478 29.700 0.098 0.000 1.187 77 E HN 0.547 nan 8.360 nan 0.000 0.416 78 Q N 0.763 120.674 119.800 0.185 0.000 2.084 78 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 78 Q C -0.134 175.800 176.000 -0.110 0.000 0.978 78 Q CA 1.613 57.406 55.803 -0.017 0.000 0.844 78 Q CB -0.006 28.648 28.738 -0.141 0.000 0.898 78 Q HN 0.459 nan 8.270 nan 0.000 0.426 79 H N -1.169 118.062 119.070 0.269 0.000 2.744 79 H HA 0.352 4.908 4.556 0.000 0.000 0.339 79 H C -0.608 174.838 175.328 0.196 0.000 1.004 79 H CA -0.635 55.586 56.048 0.289 0.000 1.257 79 H CB 1.253 31.114 29.762 0.164 0.000 1.552 79 H HN -0.003 nan 8.280 nan 0.000 0.522 80 L N 4.000 125.239 121.223 0.026 0.000 2.559 80 L HA -0.226 4.114 4.340 0.000 0.000 0.282 80 L C 0.215 176.904 176.870 -0.303 0.000 1.232 80 L CA 0.801 55.251 54.840 -0.649 0.000 0.885 80 L CB -0.066 41.195 42.059 -1.331 0.000 1.131 80 L HN 0.951 nan 8.230 nan 0.000 0.498 81 Y N 0.367 120.637 120.300 -0.051 0.000 3.717 81 Y HA -0.396 4.154 4.550 0.000 0.000 0.389 81 Y C 1.275 177.093 175.900 -0.137 0.000 1.263 81 Y CA 1.321 59.344 58.100 -0.127 0.000 2.057 81 Y CB -2.133 36.168 38.460 -0.264 0.000 0.874 81 Y HN 0.493 nan 8.280 nan 0.000 0.450 82 Y N 0.286 120.696 120.300 0.183 0.000 2.200 82 Y HA -0.054 4.496 4.550 0.000 0.000 0.290 82 Y C 1.466 177.427 175.900 0.101 0.000 1.137 82 Y CA 2.106 60.292 58.100 0.143 0.000 1.163 82 Y CB 0.013 38.549 38.460 0.127 0.000 0.988 82 Y HN 0.244 nan 8.280 nan 0.000 0.518 83 Q N 0.914 120.842 119.800 0.213 0.000 2.928 83 Q HA 0.132 4.472 4.340 0.000 0.000 0.353 83 Q C -1.411 174.638 176.000 0.082 0.000 0.870 83 Q CA -0.351 55.531 55.803 0.131 0.000 0.963 83 Q CB 0.593 29.408 28.738 0.129 0.000 1.419 83 Q HN 0.206 nan 8.270 nan 0.000 0.396 84 D N 2.224 122.661 120.400 0.062 0.000 2.458 84 D HA 0.003 4.643 4.640 0.000 0.000 0.243 84 D C -0.014 176.285 176.300 -0.001 0.000 1.146 84 D CA 0.837 54.850 54.000 0.021 0.000 0.877 84 D CB 0.685 41.505 40.800 0.033 0.000 1.176 84 D HN 0.193 nan 8.370 nan 0.000 0.461 85 Q N 2.039 121.824 119.800 -0.024 0.000 2.558 85 Q HA 0.329 4.669 4.340 0.000 0.000 0.252 85 Q C -0.526 175.421 176.000 -0.087 0.000 1.015 85 Q CA -0.447 55.330 55.803 -0.044 0.000 0.720 85 Q CB 1.237 29.963 28.738 -0.020 0.000 1.215 85 Q HN 0.300 nan 8.270 nan 0.000 0.500 86 L N 3.120 124.255 121.223 -0.145 0.000 2.380 86 L HA 0.394 4.734 4.340 0.000 0.000 0.273 86 L C -0.302 176.442 176.870 -0.210 0.000 1.138 86 L CA -0.256 54.445 54.840 -0.231 0.000 0.832 86 L CB 0.447 42.245 42.059 -0.434 0.000 1.124 86 L HN 0.393 nan 8.230 nan 0.000 0.454 87 L N 5.191 126.301 121.223 -0.188 0.000 2.333 87 L HA 0.516 4.856 4.340 0.000 0.000 0.280 87 L C -2.180 174.599 176.870 -0.151 0.000 1.004 87 L CA -1.952 52.803 54.840 -0.143 0.000 0.820 87 L CB 2.081 44.082 42.059 -0.097 0.000 1.247 87 L HN 0.372 nan 8.230 nan 0.000 0.416 88 P HA 0.200 nan 4.420 nan 0.000 0.276 88 P C -0.858 176.387 177.300 -0.091 0.000 1.244 88 P CA -0.337 62.697 63.100 -0.110 0.000 0.801 88 P CB 1.741 33.388 31.700 -0.089 0.000 1.006 89 V N 1.216 121.087 119.914 -0.072 0.000 2.581 89 V HA 0.221 4.341 4.120 0.000 0.000 0.303 89 V C 1.456 177.501 176.094 -0.081 0.000 1.041 89 V CA 0.030 62.280 62.300 -0.084 0.000 0.907 89 V CB 1.485 33.276 31.823 -0.053 0.000 0.994 89 V HN 0.743 nan 8.190 nan 0.000 0.442 90 S N 3.105 118.733 115.700 -0.119 0.000 2.497 90 S HA 0.341 4.811 4.470 0.000 0.000 0.221 90 S C 0.645 175.196 174.600 -0.081 0.000 1.037 90 S CA -0.245 57.898 58.200 -0.095 0.000 0.920 90 S CB 0.333 63.469 63.200 -0.107 0.000 0.800 90 S HN 0.649 nan 8.310 nan 0.000 0.505 91 R N 0.265 120.697 120.500 -0.114 0.000 2.564 91 R HA 0.546 4.886 4.340 0.000 0.000 0.284 91 R C -1.784 174.489 176.300 -0.044 0.000 1.031 91 R CA -0.418 55.643 56.100 -0.065 0.000 0.904 91 R CB 1.890 32.159 30.300 -0.051 0.000 1.199 91 R HN 0.238 nan 8.270 nan 0.000 0.443 92 I N 4.481 125.052 120.570 0.003 0.000 2.339 92 I HA 0.348 4.518 4.170 0.000 0.000 0.290 92 I C -0.187 175.957 176.117 0.044 0.000 0.994 92 I CA -0.701 60.618 61.300 0.032 0.000 1.191 92 I CB 1.326 39.352 38.000 0.042 0.000 1.343 92 I HN 0.305 nan 8.210 nan 0.000 0.458 93 I N 7.697 128.300 120.570 0.055 0.000 2.354 93 I HA 0.351 4.521 4.170 0.000 0.000 0.286 93 I C -0.085 176.153 176.117 0.202 0.000 1.007 93 I CA -0.625 60.693 61.300 0.030 0.000 1.167 93 I CB 1.314 39.142 38.000 -0.287 0.000 1.320 93 I HN 0.142 nan 8.210 nan 0.000 0.458 94 V N 5.303 125.337 119.914 0.200 0.000 2.472 94 V HA 0.255 4.375 4.120 0.000 0.000 0.290 94 V C 0.558 176.757 176.094 0.174 0.000 1.037 94 V CA -0.807 61.594 62.300 0.168 0.000 0.908 94 V CB 1.663 33.554 31.823 0.112 0.000 0.985 94 V HN 0.614 nan 8.190 nan 0.000 0.454 95 H N 7.988 126.918 119.070 -0.234 0.000 3.125 95 H HA 0.037 4.593 4.556 0.000 0.000 0.310 95 H C -1.539 173.729 175.328 -0.099 0.000 0.980 95 H CA -0.952 54.769 56.048 -0.544 0.000 1.422 95 H CB 1.639 30.803 29.762 -0.997 0.000 1.432 95 H HN 0.407 nan 8.280 nan 0.000 0.577 96 P HA -0.090 nan 4.420 nan 0.000 0.230 96 P C 0.908 178.337 177.300 0.217 0.000 1.158 96 P CA 0.645 63.809 63.100 0.106 0.000 0.769 96 P CB 0.476 32.217 31.700 0.068 0.000 0.807 97 Q N -1.084 118.964 119.800 0.414 0.000 2.432 97 Q HA 0.040 4.380 4.340 0.000 0.000 0.205 97 Q C 0.550 176.711 176.000 0.268 0.000 0.945 97 Q CA 0.017 56.012 55.803 0.320 0.000 0.924 97 Q CB -0.362 28.554 28.738 0.298 0.000 1.016 97 Q HN 0.312 nan 8.270 nan 0.000 0.503 98 F N 1.398 121.419 119.950 0.118 0.000 2.456 98 F HA 0.031 4.558 4.527 0.000 0.000 0.358 98 F C 0.600 176.509 175.800 0.181 0.000 1.095 98 F CA -0.203 57.824 58.000 0.045 0.000 1.216 98 F CB 0.279 39.262 39.000 -0.028 0.000 1.125 98 F HN 0.057 nan 8.300 nan 0.000 0.549 99 Y N 1.568 121.195 120.300 -1.121 0.000 2.491 99 Y HA 0.312 4.862 4.550 0.000 0.000 0.276 99 Y C -0.129 175.020 175.900 -1.250 0.000 1.041 99 Y CA 0.131 57.574 58.100 -1.095 0.000 1.191 99 Y CB -0.071 38.127 38.460 -0.438 0.000 1.365 99 Y HN 0.544 nan 8.280 nan 0.000 0.566 100 T N -0.038 113.610 114.554 -1.510 0.000 2.956 100 T HA 0.654 5.004 4.350 0.000 0.000 0.312 100 T C 0.725 175.152 174.700 -0.456 0.000 1.151 100 T CA -0.027 61.566 62.100 -0.845 0.000 1.024 100 T CB 1.783 70.254 68.868 -0.661 0.000 1.140 100 T HN 0.411 nan 8.240 nan 0.000 0.473 101 A N 2.484 125.213 122.820 -0.152 0.000 1.933 101 A HA -0.027 4.293 4.320 0.000 0.000 0.218 101 A C 1.957 179.169 177.584 -0.620 0.000 1.175 101 A CA 1.756 53.708 52.037 -0.142 0.000 0.628 101 A CB -0.815 18.048 19.000 -0.229 0.000 0.814 101 A HN 0.799 nan 8.150 nan 0.000 0.444 102 Q N -0.365 118.868 119.800 -0.944 0.000 2.291 102 Q HA 0.054 4.394 4.340 0.000 0.000 0.205 102 Q C 1.687 177.364 176.000 -0.538 0.000 0.970 102 Q CA 1.106 56.208 55.803 -1.168 0.000 0.876 102 Q CB -0.292 27.840 28.738 -1.009 0.000 0.935 102 Q HN 0.782 nan 8.270 nan 0.000 0.455 103 I N -1.677 118.623 120.570 -0.450 0.000 2.867 103 I HA 0.168 4.338 4.170 0.000 0.000 0.265 103 I C 1.052 177.061 176.117 -0.180 0.000 1.162 103 I CA 0.591 61.694 61.300 -0.327 0.000 1.471 103 I CB 0.120 37.815 38.000 -0.508 0.000 1.123 103 I HN 0.279 nan 8.210 nan 0.000 0.440 104 G N 0.335 109.062 108.800 -0.122 0.000 2.409 104 G HA2 0.115 4.075 3.960 0.000 0.000 0.421 104 G HA3 0.115 4.075 3.960 0.000 0.000 0.421 104 G C 0.318 175.236 174.900 0.030 0.000 1.259 104 G CA -0.341 44.755 45.100 -0.008 0.000 1.011 104 G HN 0.793 nan 8.290 nan 0.000 0.497 105 A N -1.265 121.532 122.820 -0.038 0.000 2.799 105 A HA -0.105 4.215 4.320 0.000 0.000 0.287 105 A C 0.703 178.107 177.584 -0.300 0.000 1.484 105 A CA 2.188 54.030 52.037 -0.325 0.000 0.813 105 A CB -1.613 17.220 19.000 -0.278 0.000 1.009 105 A HN 2.229 nan 8.150 nan 0.000 0.545 106 D N 0.023 120.315 120.400 -0.180 0.000 2.608 106 D HA 0.516 5.156 4.640 0.000 0.000 0.224 106 D C -0.202 175.878 176.300 -0.367 0.000 1.123 106 D CA 0.503 54.339 54.000 -0.273 0.000 1.030 106 D CB -0.429 40.369 40.800 -0.003 0.000 1.093 106 D HN 0.664 nan 8.370 nan 0.000 0.497 107 I N 0.774 121.046 120.570 -0.497 0.000 2.827 107 I HA 0.681 4.851 4.170 0.000 0.000 0.298 107 I C -1.764 174.188 176.117 -0.275 0.000 1.235 107 I CA -0.552 60.524 61.300 -0.374 0.000 1.021 107 I CB 1.753 39.456 38.000 -0.494 0.000 1.259 107 I HN 0.232 nan 8.210 nan 0.000 0.427 108 A N 6.683 129.480 122.820 -0.038 0.000 2.610 108 A HA 0.849 5.169 4.320 0.000 0.000 0.291 108 A C -2.224 175.499 177.584 0.232 0.000 1.086 108 A CA -0.559 51.562 52.037 0.140 0.000 0.677 108 A CB 1.718 20.721 19.000 0.005 0.000 1.278 108 A HN 0.600 nan 8.150 nan 0.000 0.414 109 L N 0.744 122.123 121.223 0.260 0.000 2.386 109 L HA 0.601 4.941 4.340 0.000 0.000 0.271 109 L C -1.109 175.893 176.870 0.220 0.000 0.993 109 L CA -0.450 54.538 54.840 0.246 0.000 0.819 109 L CB 1.901 44.083 42.059 0.205 0.000 1.294 109 L HN 0.614 nan 8.230 nan 0.000 0.414 110 L N 2.385 123.721 121.223 0.187 0.000 2.313 110 L HA 0.502 4.842 4.340 0.000 0.000 0.283 110 L C -0.103 176.677 176.870 -0.150 0.000 1.013 110 L CA -0.447 54.415 54.840 0.036 0.000 0.816 110 L CB 1.836 43.900 42.059 0.008 0.000 1.236 110 L HN 0.607 nan 8.230 nan 0.000 0.419 111 E N 3.874 123.794 120.200 -0.468 0.000 2.167 111 E HA 0.396 4.746 4.350 0.000 0.000 0.284 111 E C -0.970 175.327 176.600 -0.505 0.000 1.016 111 E CA -0.675 55.124 56.400 -1.001 0.000 0.817 111 E CB 1.090 30.025 29.700 -1.276 0.000 1.080 111 E HN 0.487 nan 8.360 nan 0.000 0.397 112 L N 4.122 125.088 121.223 -0.429 0.000 2.417 112 L HA 0.107 4.447 4.340 0.000 0.000 0.268 112 L C 1.660 178.404 176.870 -0.211 0.000 1.158 112 L CA -0.163 54.537 54.840 -0.233 0.000 0.819 112 L CB 0.568 42.536 42.059 -0.152 0.000 1.112 112 L HN 0.717 nan 8.230 nan 0.000 0.458 113 E N 0.878 120.993 120.200 -0.141 0.000 2.130 113 E HA -0.149 4.201 4.350 0.000 0.000 0.196 113 E C -0.108 176.440 176.600 -0.087 0.000 0.998 113 E CA 1.213 57.549 56.400 -0.106 0.000 0.806 113 E CB 0.257 29.910 29.700 -0.077 0.000 0.738 113 E HN 0.515 nan 8.360 nan 0.000 0.459 114 E N -0.245 119.908 120.200 -0.077 0.000 2.367 114 E HA 0.300 4.650 4.350 0.000 0.000 0.273 114 E C -2.587 173.991 176.600 -0.037 0.000 0.903 114 E CA -2.225 54.147 56.400 -0.046 0.000 0.764 114 E CB 1.699 31.380 29.700 -0.032 0.000 1.252 114 E HN -0.074 nan 8.360 nan 0.000 0.446 115 P HA 0.052 nan 4.420 nan 0.000 0.269 115 P C 0.048 177.352 177.300 0.005 0.000 1.209 115 P CA -0.211 62.898 63.100 0.014 0.000 0.776 115 P CB 0.557 32.276 31.700 0.032 0.000 0.876 116 V N 3.583 123.505 119.914 0.012 0.000 2.555 116 V HA 0.054 4.174 4.120 0.000 0.000 0.286 116 V C 0.987 177.091 176.094 0.017 0.000 1.044 116 V CA 0.046 62.355 62.300 0.015 0.000 1.026 116 V CB 0.364 32.205 31.823 0.029 0.000 0.981 116 V HN 0.442 nan 8.190 nan 0.000 0.480 117 K N 5.210 125.621 120.400 0.018 0.000 2.220 117 K HA 0.275 4.595 4.320 0.000 0.000 0.283 117 K C -0.349 176.272 176.600 0.035 0.000 1.098 117 K CA -0.257 56.043 56.287 0.021 0.000 0.928 117 K CB 0.178 32.689 32.500 0.018 0.000 1.214 117 K HN 0.589 nan 8.250 nan 0.000 0.442 118 V N 2.086 122.026 119.914 0.043 0.000 2.843 118 V HA 0.443 4.563 4.120 0.000 0.000 0.305 118 V C 0.359 176.495 176.094 0.071 0.000 1.065 118 V CA 0.138 62.483 62.300 0.075 0.000 1.116 118 V CB 0.876 32.755 31.823 0.093 0.000 0.968 118 V HN 0.812 nan 8.190 nan 0.000 0.487 119 S N 2.206 117.969 115.700 0.105 0.000 3.255 119 S HA 0.516 4.986 4.470 0.000 0.000 0.305 119 S C 0.909 175.600 174.600 0.151 0.000 1.067 119 S CA 0.041 58.299 58.200 0.096 0.000 0.966 119 S CB 1.003 64.258 63.200 0.093 0.000 1.366 119 S HN 1.561 nan 8.310 nan 0.000 0.717 120 S N -0.949 114.837 115.700 0.144 0.000 2.517 120 S HA 0.154 4.624 4.470 0.000 0.000 0.214 120 S C 1.228 175.967 174.600 0.231 0.000 0.991 120 S CA 0.185 58.499 58.200 0.190 0.000 0.906 120 S CB -0.760 62.493 63.200 0.087 0.000 0.789 120 S HN 0.779 nan 8.310 nan 0.000 0.513 121 H N 0.191 119.295 119.070 0.057 0.000 2.595 121 H HA 0.426 4.982 4.556 0.000 0.000 0.265 121 H C -0.673 174.637 175.328 -0.029 0.000 0.953 121 H CA 0.467 56.507 56.048 -0.014 0.000 1.197 121 H CB 0.699 30.448 29.762 -0.022 0.000 1.438 121 H HN 0.192 nan 8.280 nan 0.000 0.531 122 V N 2.563 122.477 119.914 0.001 0.000 2.447 122 V HA 0.254 4.374 4.120 0.000 0.000 0.292 122 V C -1.054 175.107 176.094 0.111 0.000 1.021 122 V CA -0.650 61.619 62.300 -0.052 0.000 0.850 122 V CB 1.288 33.098 31.823 -0.022 0.000 1.005 122 V HN 0.598 nan 8.190 nan 0.000 0.426 123 H N 1.142 120.246 119.070 0.056 0.000 2.918 123 H HA 0.725 5.281 4.556 0.000 0.000 0.303 123 H C -0.178 175.295 175.328 0.241 0.000 1.380 123 H CA -0.346 55.776 56.048 0.123 0.000 1.134 123 H CB 1.190 31.018 29.762 0.110 0.000 1.842 123 H HN 0.496 nan 8.280 nan 0.000 0.533 124 T N -0.667 114.128 114.554 0.400 0.000 2.868 124 T HA 0.418 4.768 4.350 0.000 0.000 0.292 124 T C 0.052 174.943 174.700 0.319 0.000 1.028 124 T CA -0.423 61.861 62.100 0.306 0.000 1.059 124 T CB 1.254 70.250 68.868 0.213 0.000 0.991 124 T HN 0.602 nan 8.240 nan 0.000 0.531 125 V N 1.629 121.576 119.914 0.055 0.000 2.716 125 V HA 0.501 4.621 4.120 0.000 0.000 0.304 125 V C 0.274 176.273 176.094 -0.158 0.000 1.053 125 V CA -0.530 61.533 62.300 -0.396 0.000 0.984 125 V CB 1.749 32.813 31.823 -1.265 0.000 1.021 125 V HN 1.204 nan 8.190 nan 0.000 0.467 126 T N 7.255 121.731 114.554 -0.130 0.000 2.856 126 T HA 0.457 4.807 4.350 0.000 0.000 0.292 126 T C -0.075 174.621 174.700 -0.007 0.000 0.980 126 T CA -0.126 61.973 62.100 -0.003 0.000 1.091 126 T CB 0.624 69.524 68.868 0.052 0.000 0.936 126 T HN 0.508 nan 8.240 nan 0.000 0.503 127 L N 4.576 125.826 121.223 0.045 0.000 2.418 127 L HA 0.379 4.719 4.340 0.000 0.000 0.265 127 L C -1.893 175.042 176.870 0.108 0.000 1.143 127 L CA -2.218 52.661 54.840 0.066 0.000 0.809 127 L CB 0.177 42.279 42.059 0.071 0.000 1.124 127 L HN 0.392 nan 8.230 nan 0.000 0.456 128 P HA 0.211 nan 4.420 nan 0.000 0.274 128 P C -2.536 174.834 177.300 0.117 0.000 1.231 128 P CA -1.401 61.812 63.100 0.188 0.000 0.790 128 P CB -0.276 31.638 31.700 0.357 0.000 0.951 129 P HA 0.016 nan 4.420 nan 0.000 0.270 129 P C 0.467 177.788 177.300 0.036 0.000 1.223 129 P CA -0.063 63.062 63.100 0.041 0.000 0.785 129 P CB 0.483 32.183 31.700 0.000 0.000 0.923 130 A N 2.352 125.192 122.820 0.033 0.000 2.032 130 A HA -0.190 4.130 4.320 0.000 0.000 0.221 130 A C 2.097 179.679 177.584 -0.002 0.000 1.165 130 A CA 2.233 54.283 52.037 0.021 0.000 0.645 130 A CB -1.494 17.511 19.000 0.008 0.000 0.807 130 A HN 0.668 nan 8.150 nan 0.000 0.453 131 S N -0.769 114.916 115.700 -0.024 0.000 2.527 131 S HA 0.056 4.526 4.470 0.000 0.000 0.222 131 S C 0.655 175.200 174.600 -0.091 0.000 0.985 131 S CA 0.511 58.683 58.200 -0.046 0.000 0.921 131 S CB -0.139 63.033 63.200 -0.047 0.000 0.772 131 S HN 0.487 nan 8.310 nan 0.000 0.529 132 E N 1.751 121.864 120.200 -0.144 0.000 2.223 132 E HA 0.324 4.674 4.350 0.000 0.000 0.282 132 E C 0.289 176.679 176.600 -0.349 0.000 1.046 132 E CA 0.147 56.337 56.400 -0.350 0.000 0.857 132 E CB 0.869 30.228 29.700 -0.568 0.000 1.055 132 E HN 0.086 nan 8.360 nan 0.000 0.409 133 T N 4.576 118.949 114.554 -0.301 0.000 3.022 133 T HA 0.098 4.448 4.350 0.000 0.000 0.250 133 T C -0.426 174.298 174.700 0.040 0.000 1.060 133 T CA -0.180 61.876 62.100 -0.074 0.000 1.013 133 T CB -0.393 68.455 68.868 -0.033 0.000 0.982 133 T HN 0.597 nan 8.240 nan 0.000 0.508 134 F N 1.710 121.664 119.950 0.006 0.000 2.667 134 F HA -0.152 4.375 4.527 0.000 0.000 0.250 134 F C -1.977 173.818 175.800 -0.008 0.000 1.029 134 F CA -0.894 57.104 58.000 -0.003 0.000 0.944 134 F CB -1.653 37.341 39.000 -0.010 0.000 0.994 134 F HN 0.157 nan 8.300 nan 0.000 0.842 135 P HA 0.185 nan 4.420 nan 0.000 0.274 135 P C -2.335 174.997 177.300 0.054 0.000 1.246 135 P CA -1.301 61.831 63.100 0.054 0.000 0.795 135 P CB 0.374 32.086 31.700 0.019 0.000 1.006 136 P HA 0.069 nan 4.420 nan 0.000 0.266 136 P C 1.040 178.351 177.300 0.018 0.000 1.193 136 P CA 1.250 64.360 63.100 0.017 0.000 0.770 136 P CB -0.182 31.522 31.700 0.006 0.000 0.836 137 G N 0.480 109.287 108.800 0.012 0.000 2.232 137 G HA2 -0.257 3.703 3.960 0.000 0.000 0.226 137 G HA3 -0.257 3.703 3.960 0.000 0.000 0.226 137 G C 0.131 175.046 174.900 0.026 0.000 0.996 137 G CA -0.041 45.067 45.100 0.013 0.000 0.626 137 G HN 0.544 nan 8.290 nan 0.000 0.509 138 M N 3.392 123.019 119.600 0.045 0.000 2.228 138 M HA 0.477 4.957 4.480 0.000 0.000 0.351 138 M C -1.890 174.458 176.300 0.080 0.000 1.233 138 M CA -2.130 53.216 55.300 0.077 0.000 1.129 138 M CB 0.472 33.155 32.600 0.138 0.000 1.604 138 M HN 0.062 nan 8.290 nan 0.000 0.457 139 P HA 0.226 nan 4.420 nan 0.000 0.280 139 P C -1.394 176.081 177.300 0.292 0.000 1.300 139 P CA -0.275 62.925 63.100 0.166 0.000 0.785 139 P CB 0.067 31.890 31.700 0.206 0.000 0.874 140 c N 4.086 122.800 118.600 0.189 0.000 2.626 140 c HA 0.624 5.194 4.570 0.000 0.000 0.310 140 c C -0.752 173.387 174.090 0.081 0.000 1.191 140 c CA -0.372 56.106 56.329 0.249 0.000 1.517 140 c CB 1.089 43.611 42.510 0.019 0.000 2.102 140 c HN 0.573 nan 8.230 nan 0.000 0.479 141 W N 1.320 122.649 121.300 0.047 0.000 2.844 141 W HA 0.721 5.381 4.660 0.000 0.000 0.340 141 W C -0.794 175.552 176.519 -0.289 0.000 1.093 141 W CA -0.697 56.567 57.345 -0.134 0.000 1.212 141 W CB 1.053 30.384 29.460 -0.216 0.000 1.422 141 W HN 0.375 nan 8.180 nan 0.000 0.515 142 V N 2.176 122.045 119.914 -0.075 0.000 2.581 142 V HA 0.785 4.905 4.120 0.000 0.000 0.303 142 V C 0.004 175.956 176.094 -0.237 0.000 1.041 142 V CA -0.851 61.377 62.300 -0.120 0.000 0.907 142 V CB 1.465 33.303 31.823 0.024 0.000 0.994 142 V HN 0.577 nan 8.190 nan 0.000 0.442 143 T N 0.331 114.690 114.554 -0.326 0.000 2.907 143 T HA 0.962 5.312 4.350 0.000 0.000 0.292 143 T C -0.182 174.319 174.700 -0.332 0.000 1.043 143 T CA -0.233 61.599 62.100 -0.448 0.000 1.003 143 T CB 2.087 70.477 68.868 -0.797 0.000 1.084 143 T HN 1.507 nan 8.240 nan 0.000 0.483 144 G N -0.129 108.424 108.800 -0.412 0.000 2.313 144 G HA2 0.372 4.332 3.960 0.000 0.000 0.296 144 G HA3 0.372 4.332 3.960 0.000 0.000 0.296 144 G C -1.335 173.319 174.900 -0.411 0.000 1.356 144 G CA -0.864 44.015 45.100 -0.368 0.000 0.833 144 G HN 0.672 nan 8.290 nan 0.000 0.552 145 W N 1.311 122.528 121.300 -0.140 0.000 3.015 145 W HA 0.417 5.077 4.660 0.000 0.000 0.429 145 W C 0.976 177.415 176.519 -0.133 0.000 0.976 145 W CA -0.122 57.096 57.345 -0.213 0.000 2.086 145 W CB 0.843 29.988 29.460 -0.525 0.000 1.125 145 W HN 0.795 nan 8.180 nan 0.000 0.721 146 G N 0.677 109.554 108.800 0.128 0.000 2.563 146 G HA2 0.098 4.058 3.960 0.000 0.000 0.283 146 G HA3 0.098 4.058 3.960 0.000 0.000 0.283 146 G C -0.296 174.683 174.900 0.131 0.000 1.309 146 G CA -0.417 44.773 45.100 0.150 0.000 1.022 146 G HN -0.170 nan 8.290 nan 0.000 0.501 147 D N -0.702 119.775 120.400 0.129 0.000 2.506 147 D HA 0.050 4.690 4.640 0.000 0.000 0.234 147 D C 1.620 177.970 176.300 0.084 0.000 1.143 147 D CA 0.156 54.224 54.000 0.113 0.000 0.871 147 D CB 1.560 42.420 40.800 0.101 0.000 1.190 147 D HN 0.233 nan 8.370 nan 0.000 0.459 148 V N -1.468 118.494 119.914 0.081 0.000 3.649 148 V HA 0.171 4.291 4.120 0.000 0.000 0.275 148 V C 0.425 176.546 176.094 0.046 0.000 1.281 148 V CA 0.536 62.872 62.300 0.059 0.000 1.143 148 V CB 0.071 31.930 31.823 0.061 0.000 0.892 148 V HN 0.396 nan 8.190 nan 0.000 0.441 149 D N -0.872 119.558 120.400 0.050 0.000 2.769 149 D HA 0.184 4.824 4.640 0.000 0.000 0.309 149 D C -1.181 175.145 176.300 0.044 0.000 1.315 149 D CA -0.653 53.370 54.000 0.039 0.000 0.780 149 D CB 1.012 41.831 40.800 0.032 0.000 1.312 149 D HN 0.080 nan 8.370 nan 0.000 0.437 150 N N 1.780 120.501 118.700 0.035 0.000 2.365 150 N HA -0.001 4.739 4.740 0.000 0.000 0.265 150 N C -0.138 175.398 175.510 0.043 0.000 1.288 150 N CA 0.877 53.950 53.050 0.038 0.000 0.869 150 N CB 0.236 38.740 38.487 0.028 0.000 1.071 150 N HN 0.481 nan 8.380 nan 0.000 0.480 151 D N 0.814 121.245 120.400 0.051 0.000 2.772 151 D HA -0.213 4.427 4.640 0.000 0.000 0.233 151 D C -0.640 175.696 176.300 0.060 0.000 1.143 151 D CA 1.149 55.182 54.000 0.055 0.000 0.700 151 D CB -0.884 39.943 40.800 0.045 0.000 1.076 151 D HN 0.709 nan 8.370 nan 0.000 0.430 152 E N 0.289 120.531 120.200 0.069 0.000 2.373 152 E HA 0.194 4.544 4.350 0.000 0.000 0.251 152 E C -0.210 176.447 176.600 0.096 0.000 0.923 152 E CA -0.839 55.605 56.400 0.073 0.000 0.798 152 E CB 0.617 30.352 29.700 0.058 0.000 1.303 152 E HN 0.019 nan 8.360 nan 0.000 0.412 153 R N 1.929 122.499 120.500 0.116 0.000 2.734 153 R HA 0.096 4.436 4.340 0.000 0.000 0.266 153 R C 0.162 176.564 176.300 0.170 0.000 1.044 153 R CA -0.530 55.666 56.100 0.159 0.000 1.128 153 R CB 0.153 30.566 30.300 0.188 0.000 1.010 153 R HN 0.462 nan 8.270 nan 0.000 0.461 154 L N 4.321 125.675 121.223 0.217 0.000 2.462 154 L HA 0.158 4.498 4.340 0.000 0.000 0.272 154 L C -2.099 174.936 176.870 0.276 0.000 1.166 154 L CA -1.005 53.979 54.840 0.239 0.000 0.880 154 L CB 0.188 42.427 42.059 0.301 0.000 1.142 154 L HN 0.420 nan 8.230 nan 0.000 0.473 155 P HA 0.298 nan 4.420 nan 0.000 0.278 155 P C -2.634 174.472 177.300 -0.323 0.000 1.238 155 P CA -1.355 61.738 63.100 -0.010 0.000 0.794 155 P CB 0.008 31.697 31.700 -0.018 0.000 0.955 156 P HA 0.035 nan 4.420 nan 0.000 0.268 156 P C -1.906 175.120 177.300 -0.457 0.000 1.208 156 P CA -0.892 61.494 63.100 -1.191 0.000 0.777 156 P CB -0.586 30.673 31.700 -0.735 0.000 0.875 157 P HA 0.199 nan 4.420 nan 0.000 0.249 157 P C -0.617 176.762 177.300 0.131 0.000 1.544 157 P CA -0.560 62.380 63.100 -0.266 0.000 0.932 157 P CB -0.581 30.855 31.700 -0.441 0.000 1.524 158 F N -1.400 118.726 119.950 0.293 0.000 2.905 158 F HA -0.133 4.394 4.527 0.000 0.000 0.311 158 F C -1.884 174.146 175.800 0.384 0.000 1.005 158 F CA -0.829 57.353 58.000 0.303 0.000 1.029 158 F CB -2.699 36.440 39.000 0.232 0.000 1.151 158 F HN 0.179 nan 8.300 nan 0.000 0.805 159 P HA 0.263 nan 4.420 nan 0.000 0.275 159 P C 0.094 177.456 177.300 0.102 0.000 1.228 159 P CA -0.435 62.765 63.100 0.166 0.000 0.786 159 P CB 1.616 33.357 31.700 0.068 0.000 0.927 160 L N 3.371 124.544 121.223 -0.083 0.000 2.499 160 L HA 0.093 4.433 4.340 0.000 0.000 0.273 160 L C 0.347 177.004 176.870 -0.354 0.000 1.195 160 L CA 0.956 55.411 54.840 -0.642 0.000 0.882 160 L CB -0.388 41.270 42.059 -0.670 0.000 1.133 160 L HN 0.294 nan 8.230 nan 0.000 0.483 161 K N 4.421 124.599 120.400 -0.370 0.000 2.238 161 K HA 0.559 4.879 4.320 0.000 0.000 0.239 161 K C -1.128 175.366 176.600 -0.176 0.000 0.987 161 K CA -0.823 55.361 56.287 -0.172 0.000 0.857 161 K CB 1.798 34.243 32.500 -0.092 0.000 1.154 161 K HN 0.748 nan 8.250 nan 0.000 0.439 162 Q N -0.588 119.193 119.800 -0.032 0.000 2.379 162 Q HA 0.680 5.020 4.340 0.000 0.000 0.278 162 Q C -1.720 174.378 176.000 0.164 0.000 1.068 162 Q CA -1.034 54.785 55.803 0.027 0.000 0.816 162 Q CB 2.335 31.200 28.738 0.212 0.000 1.387 162 Q HN 0.304 nan 8.270 nan 0.000 0.413 163 V N 1.263 121.262 119.914 0.141 0.000 2.777 163 V HA 0.433 4.553 4.120 0.000 0.000 0.306 163 V C -1.443 174.502 176.094 -0.249 0.000 1.112 163 V CA -0.700 61.602 62.300 0.003 0.000 0.917 163 V CB 2.224 34.020 31.823 -0.044 0.000 1.018 163 V HN 0.844 nan 8.190 nan 0.000 0.426 164 K N 5.026 124.978 120.400 -0.746 0.000 2.339 164 K HA 0.629 4.949 4.320 0.000 0.000 0.286 164 K C -0.728 175.568 176.600 -0.508 0.000 1.050 164 K CA -0.311 55.298 56.287 -1.130 0.000 0.956 164 K CB 1.132 32.771 32.500 -1.435 0.000 0.990 164 K HN 0.723 nan 8.250 nan 0.000 0.475 165 V N 2.276 121.965 119.914 -0.375 0.000 2.604 165 V HA 0.606 4.726 4.120 0.000 0.000 0.305 165 V C -2.532 173.455 176.094 -0.178 0.000 1.043 165 V CA -2.516 59.656 62.300 -0.214 0.000 0.888 165 V CB 1.313 33.048 31.823 -0.146 0.000 0.995 165 V HN 0.749 nan 8.190 nan 0.000 0.429 166 P HA 0.366 nan 4.420 nan 0.000 0.282 166 P C -0.389 176.862 177.300 -0.082 0.000 1.262 166 P CA -0.157 62.887 63.100 -0.093 0.000 0.773 166 P CB 1.030 32.686 31.700 -0.072 0.000 0.879 167 I N 4.585 125.114 120.570 -0.069 0.000 2.634 167 I HA 0.206 4.376 4.170 0.000 0.000 0.284 167 I C 1.066 177.161 176.117 -0.038 0.000 1.124 167 I CA 0.073 61.338 61.300 -0.058 0.000 1.417 167 I CB 0.303 38.291 38.000 -0.020 0.000 1.396 167 I HN 0.474 nan 8.210 nan 0.000 0.571 168 M N 4.011 123.587 119.600 -0.039 0.000 2.727 168 M HA 0.590 5.070 4.480 0.000 0.000 0.300 168 M C -0.709 175.562 176.300 -0.047 0.000 1.246 168 M CA -0.884 54.389 55.300 -0.045 0.000 0.835 168 M CB 2.488 35.053 32.600 -0.059 0.000 1.755 168 M HN 0.353 nan 8.290 nan 0.000 0.473 169 E N 1.166 121.314 120.200 -0.086 0.000 2.373 169 E HA 0.174 4.524 4.350 0.000 0.000 0.263 169 E C -0.010 176.520 176.600 -0.116 0.000 1.073 169 E CA -0.230 56.123 56.400 -0.079 0.000 0.894 169 E CB 0.892 30.547 29.700 -0.074 0.000 1.008 169 E HN 0.728 nan 8.360 nan 0.000 0.420 170 N N 1.255 119.943 118.700 -0.020 0.000 2.104 170 N HA -0.205 4.535 4.740 0.000 0.000 0.190 170 N C 1.882 177.397 175.510 0.008 0.000 1.024 170 N CA 1.176 54.230 53.050 0.006 0.000 0.853 170 N CB -0.222 38.296 38.487 0.052 0.000 1.008 170 N HN 0.576 nan 8.380 nan 0.000 0.424 171 H N 1.106 120.197 119.070 0.035 0.000 2.389 171 H HA -0.064 4.492 4.556 0.000 0.000 0.299 171 H C 2.189 177.543 175.328 0.043 0.000 1.081 171 H CA 0.865 56.934 56.048 0.035 0.000 1.345 171 H CB -0.551 29.224 29.762 0.021 0.000 1.393 171 H HN 0.292 nan 8.280 nan 0.000 0.520 172 I N 0.633 120.816 120.570 -0.646 0.000 2.353 172 I HA -0.195 3.975 4.170 0.000 0.000 0.248 172 I C 2.782 178.850 176.117 -0.082 0.000 1.119 172 I CA 1.072 62.181 61.300 -0.319 0.000 1.417 172 I CB -0.524 37.260 38.000 -0.361 0.000 1.078 172 I HN 0.357 nan 8.210 nan 0.000 0.421 173 c N 1.241 119.803 118.600 -0.063 0.000 2.432 173 c HA -0.217 4.353 4.570 0.000 0.000 0.277 173 c C 2.531 176.712 174.090 0.152 0.000 1.249 173 c CA 1.894 58.252 56.329 0.049 0.000 1.725 173 c CB -1.183 41.333 42.510 0.010 0.000 2.028 173 c HN 0.736 nan 8.230 nan 0.000 0.477 174 D N 0.264 120.734 120.400 0.117 0.000 2.097 174 D HA -0.084 4.556 4.640 0.000 0.000 0.195 174 D C 2.201 178.722 176.300 0.369 0.000 0.989 174 D CA 1.965 56.093 54.000 0.212 0.000 0.827 174 D CB -0.182 40.728 40.800 0.183 0.000 0.966 174 D HN 0.539 nan 8.370 nan 0.000 0.456 175 A N 0.200 123.153 122.820 0.220 0.000 1.930 175 A HA -0.137 4.183 4.320 0.000 0.000 0.217 175 A C 2.127 179.834 177.584 0.206 0.000 1.175 175 A CA 1.253 53.401 52.037 0.185 0.000 0.627 175 A CB -0.456 18.590 19.000 0.076 0.000 0.815 175 A HN 0.167 nan 8.150 nan 0.000 0.443 176 K N -1.462 119.024 120.400 0.143 0.000 2.063 176 K HA -0.189 4.131 4.320 0.000 0.000 0.208 176 K C 1.676 178.295 176.600 0.032 0.000 1.048 176 K CA 1.839 58.161 56.287 0.058 0.000 0.928 176 K CB -0.363 32.141 32.500 0.006 0.000 0.713 176 K HN 0.612 nan 8.250 nan 0.000 0.442 177 Y N 0.184 120.511 120.300 0.046 0.000 2.497 177 Y HA -0.160 4.390 4.550 0.000 0.000 0.292 177 Y C 2.047 177.921 175.900 -0.043 0.000 1.137 177 Y CA 1.110 59.204 58.100 -0.009 0.000 1.285 177 Y CB -0.020 38.416 38.460 -0.039 0.000 0.991 177 Y HN 0.242 nan 8.280 nan 0.000 0.556 178 H N -1.104 118.040 119.070 0.124 0.000 2.525 178 H HA 0.127 4.683 4.556 0.000 0.000 0.275 178 H C 0.505 175.843 175.328 0.017 0.000 0.984 178 H CA 0.094 56.188 56.048 0.077 0.000 1.264 178 H CB 0.186 29.991 29.762 0.072 0.000 1.432 178 H HN 0.122 nan 8.280 nan 0.000 0.549 179 L N 1.117 122.401 121.223 0.101 0.000 2.477 179 L HA 0.030 4.370 4.340 0.000 0.000 0.272 179 L C 1.242 178.090 176.870 -0.037 0.000 1.157 179 L CA 0.585 55.435 54.840 0.017 0.000 0.889 179 L CB 0.505 42.557 42.059 -0.012 0.000 1.158 179 L HN 0.417 nan 8.230 nan 0.000 0.473 180 G N 2.657 111.425 108.800 -0.055 0.000 2.153 180 G HA2 -0.183 3.777 3.960 0.000 0.000 0.252 180 G HA3 -0.183 3.777 3.960 0.000 0.000 0.252 180 G C 0.100 174.920 174.900 -0.134 0.000 0.994 180 G CA 0.148 45.188 45.100 -0.099 0.000 0.698 180 G HN 0.972 nan 8.290 nan 0.000 0.521 181 A N -1.502 121.254 122.820 -0.106 0.000 2.423 181 A HA 0.829 5.149 4.320 0.000 0.000 0.304 181 A C 0.366 177.894 177.584 -0.094 0.000 1.104 181 A CA -0.408 51.571 52.037 -0.097 0.000 0.757 181 A CB 0.769 19.765 19.000 -0.006 0.000 1.313 181 A HN 0.419 nan 8.150 nan 0.000 0.423 182 Y N 0.702 121.022 120.300 0.033 0.000 2.516 182 Y HA -0.010 4.540 4.550 0.000 0.000 0.291 182 Y C 1.454 177.387 175.900 0.055 0.000 1.131 182 Y CA 1.275 59.398 58.100 0.038 0.000 1.281 182 Y CB -0.257 38.218 38.460 0.025 0.000 1.013 182 Y HN 0.563 nan 8.280 nan 0.000 0.554 183 T N 1.064 115.732 114.554 0.190 0.000 2.934 183 T HA 0.183 4.533 4.350 0.000 0.000 0.306 183 T C 0.936 175.771 174.700 0.226 0.000 1.042 183 T CA 0.130 62.322 62.100 0.154 0.000 1.145 183 T CB 0.517 69.407 68.868 0.037 0.000 0.982 183 T HN 0.447 nan 8.240 nan 0.000 0.544 184 G N 1.935 110.849 108.800 0.189 0.000 2.414 184 G HA2 0.032 3.992 3.960 0.000 0.000 0.236 184 G HA3 0.032 3.992 3.960 0.000 0.000 0.236 184 G C 0.718 175.755 174.900 0.227 0.000 1.293 184 G CA -0.646 44.556 45.100 0.171 0.000 0.869 184 G HN 0.728 nan 8.290 nan 0.000 0.556 185 D N 0.543 120.997 120.400 0.090 0.000 2.218 185 D HA -0.124 4.516 4.640 0.000 0.000 0.204 185 D C 1.976 178.207 176.300 -0.115 0.000 0.976 185 D CA 1.343 55.262 54.000 -0.135 0.000 0.853 185 D CB 0.133 40.858 40.800 -0.125 0.000 0.939 185 D HN 0.719 nan 8.370 nan 0.000 0.481 186 D N 0.420 120.827 120.400 0.012 0.000 2.349 186 D HA -0.065 4.575 4.640 0.000 0.000 0.224 186 D C 0.426 176.774 176.300 0.081 0.000 1.029 186 D CA 0.063 54.080 54.000 0.028 0.000 0.879 186 D CB 0.309 41.126 40.800 0.028 0.000 0.906 186 D HN -0.044 nan 8.370 nan 0.000 0.528 187 V N 2.008 122.019 119.914 0.162 0.000 2.385 187 V HA 0.151 4.271 4.120 0.000 0.000 0.269 187 V C 0.742 176.987 176.094 0.252 0.000 1.043 187 V CA -0.714 61.694 62.300 0.180 0.000 0.906 187 V CB 1.134 33.055 31.823 0.164 0.000 0.995 187 V HN 0.034 nan 8.190 nan 0.000 0.467 188 R N 4.470 125.064 120.500 0.157 0.000 2.288 188 R HA 0.346 4.686 4.340 0.000 0.000 0.330 188 R C 0.692 177.062 176.300 0.116 0.000 1.069 188 R CA 0.085 56.280 56.100 0.158 0.000 0.941 188 R CB 0.741 31.098 30.300 0.096 0.000 0.998 188 R HN 0.695 nan 8.270 nan 0.000 0.452 189 I N 1.933 122.580 120.570 0.129 0.000 2.385 189 I HA -0.054 4.116 4.170 0.000 0.000 0.244 189 I C 0.625 176.781 176.117 0.066 0.000 1.089 189 I CA 0.689 62.023 61.300 0.055 0.000 1.410 189 I CB 0.171 38.161 38.000 -0.017 0.000 1.117 189 I HN 0.110 nan 8.210 nan 0.000 0.429 190 V N 3.626 123.564 119.914 0.039 0.000 2.368 190 V HA 0.215 4.335 4.120 0.000 0.000 0.266 190 V C 0.316 176.425 176.094 0.026 0.000 1.045 190 V CA -0.289 62.009 62.300 -0.002 0.000 0.899 190 V CB 0.501 32.286 31.823 -0.063 0.000 1.006 190 V HN 0.238 nan 8.190 nan 0.000 0.470 191 R N 2.518 123.027 120.500 0.014 0.000 2.608 191 R HA 0.333 4.673 4.340 0.000 0.000 0.255 191 R C 0.396 176.667 176.300 -0.049 0.000 1.086 191 R CA -0.891 55.201 56.100 -0.013 0.000 1.125 191 R CB 0.669 30.945 30.300 -0.040 0.000 1.193 191 R HN 0.535 nan 8.270 nan 0.000 0.553 192 D N 0.762 121.123 120.400 -0.066 0.000 2.264 192 D HA -0.133 4.507 4.640 0.000 0.000 0.208 192 D C 0.834 177.014 176.300 -0.200 0.000 0.966 192 D CA 1.186 55.159 54.000 -0.045 0.000 0.864 192 D CB -0.070 40.771 40.800 0.070 0.000 0.933 192 D HN 0.525 nan 8.370 nan 0.000 0.499 193 D N -0.567 119.512 120.400 -0.534 0.000 2.319 193 D HA -0.050 4.590 4.640 0.000 0.000 0.230 193 D C 0.561 176.755 176.300 -0.176 0.000 1.094 193 D CA 0.047 53.589 54.000 -0.764 0.000 0.856 193 D CB -0.056 39.929 40.800 -1.358 0.000 0.915 193 D HN 0.175 nan 8.370 nan 0.000 0.517 194 M N 0.174 119.724 119.600 -0.082 0.000 2.762 194 M HA 0.562 5.042 4.480 0.000 0.000 0.306 194 M C -0.767 175.545 176.300 0.020 0.000 1.223 194 M CA -1.168 54.134 55.300 0.004 0.000 0.896 194 M CB 3.032 35.630 32.600 -0.003 0.000 1.684 194 M HN -0.084 nan 8.290 nan 0.000 0.491 195 L N 0.179 121.426 121.223 0.040 0.000 2.482 195 L HA 0.644 4.984 4.340 0.000 0.000 0.263 195 L C -1.962 174.934 176.870 0.043 0.000 0.957 195 L CA -0.434 54.424 54.840 0.029 0.000 0.836 195 L CB 1.842 43.906 42.059 0.009 0.000 1.324 195 L HN 0.855 nan 8.230 nan 0.000 0.406 196 c N 3.936 122.539 118.600 0.004 0.000 2.411 196 c HA 1.019 5.589 4.570 0.000 0.000 0.330 196 c C 0.343 174.423 174.090 -0.016 0.000 1.224 196 c CA -0.226 56.117 56.329 0.024 0.000 1.770 196 c CB 0.633 43.138 42.510 -0.008 0.000 2.297 196 c HN 0.964 nan 8.230 nan 0.000 0.507 197 A N 1.908 124.747 122.820 0.031 0.000 2.609 197 A HA 1.005 5.325 4.320 0.000 0.000 0.291 197 A C -0.324 177.278 177.584 0.031 0.000 1.096 197 A CA 0.318 52.331 52.037 -0.040 0.000 0.684 197 A CB 1.130 19.998 19.000 -0.220 0.000 1.282 197 A HN 2.584 nan 8.150 nan 0.000 0.412 198 G N 0.352 109.139 108.800 -0.021 0.000 2.555 198 G HA2 0.441 4.401 3.960 0.000 0.000 0.686 198 G HA3 0.441 4.401 3.960 0.000 0.000 0.686 198 G C -0.907 173.975 174.900 -0.030 0.000 1.275 198 G CA 0.303 45.392 45.100 -0.017 0.000 0.871 198 G HN 2.471 nan 8.290 nan 0.000 0.603 199 N N -3.346 115.332 118.700 -0.036 0.000 3.506 199 N HA 0.654 5.395 4.740 0.000 0.000 0.331 199 N C 1.150 176.637 175.510 -0.039 0.000 1.631 199 N CA 0.687 53.713 53.050 -0.041 0.000 0.786 199 N CB 0.052 38.512 38.487 -0.045 0.000 2.023 199 N HN 1.196 nan 8.380 nan 0.000 0.621 200 T N -3.340 111.190 114.554 -0.039 0.000 3.163 200 T HA 0.158 4.508 4.350 0.000 0.000 0.260 200 T C 0.696 175.379 174.700 -0.028 0.000 1.156 200 T CA 0.672 62.751 62.100 -0.035 0.000 1.072 200 T CB -0.195 68.653 68.868 -0.035 0.000 0.937 200 T HN 0.329 nan 8.240 nan 0.000 0.528 201 R N 0.293 120.774 120.500 -0.030 0.000 2.453 201 R HA 0.371 4.711 4.340 0.000 0.000 0.233 201 R C 0.074 176.356 176.300 -0.030 0.000 0.895 201 R CA 0.076 56.160 56.100 -0.027 0.000 1.028 201 R CB 0.686 30.970 30.300 -0.028 0.000 1.255 201 R HN 0.392 nan 8.270 nan 0.000 0.571 202 R N 0.486 120.964 120.500 -0.038 0.000 2.514 202 R HA 0.425 4.765 4.340 0.000 0.000 0.296 202 R C -1.433 174.849 176.300 -0.031 0.000 1.012 202 R CA -0.534 55.538 56.100 -0.046 0.000 0.897 202 R CB 1.917 32.169 30.300 -0.081 0.000 1.184 202 R HN -0.189 nan 8.270 nan 0.000 0.440 203 D N 0.490 120.881 120.400 -0.015 0.000 2.653 203 D HA 0.183 4.823 4.640 0.000 0.000 0.258 203 D C -0.853 175.456 176.300 0.016 0.000 1.252 203 D CA -0.320 53.685 54.000 0.009 0.000 0.777 203 D CB 2.011 42.811 40.800 0.000 0.000 1.339 203 D HN 0.394 nan 8.370 nan 0.000 0.422 204 S N -0.292 115.426 115.700 0.031 0.000 2.669 204 S HA 0.742 5.212 4.470 0.000 0.000 0.270 204 S C 0.124 174.721 174.600 -0.005 0.000 1.225 204 S CA -0.466 57.738 58.200 0.007 0.000 0.991 204 S CB 1.509 64.696 63.200 -0.020 0.000 0.987 204 S HN 0.646 nan 8.310 nan 0.000 0.552 205 c N -0.154 118.455 118.600 0.014 0.000 3.311 205 c HA 0.499 5.069 4.570 0.000 0.000 0.366 205 c C -0.669 173.460 174.090 0.065 0.000 1.694 205 c CA -0.557 55.792 56.329 0.034 0.000 1.244 205 c CB 1.151 43.688 42.510 0.044 0.000 2.038 205 c HN 1.062 nan 8.230 nan 0.000 0.436 206 Q N 0.363 120.214 119.800 0.084 0.000 2.269 206 Q HA 0.364 4.704 4.340 0.000 0.000 0.300 206 Q C 1.078 177.170 176.000 0.153 0.000 1.070 206 Q CA 1.805 57.679 55.803 0.119 0.000 0.957 206 Q CB 0.149 28.955 28.738 0.113 0.000 1.131 206 Q HN 1.509 nan 8.270 nan 0.000 0.377 207 G N 3.838 112.752 108.800 0.190 0.000 2.213 207 G HA2 -0.212 3.748 3.960 0.000 0.000 0.236 207 G HA3 -0.212 3.748 3.960 0.000 0.000 0.236 207 G C 0.373 175.443 174.900 0.283 0.000 0.991 207 G CA 0.230 45.491 45.100 0.269 0.000 0.629 207 G HN 0.739 nan 8.290 nan 0.000 0.517 208 D N 0.941 121.441 120.400 0.167 0.000 2.346 208 D HA 0.194 4.834 4.640 0.000 0.000 0.206 208 D C 1.374 177.722 176.300 0.082 0.000 1.001 208 D CA 0.699 54.767 54.000 0.113 0.000 0.871 208 D CB 0.094 40.922 40.800 0.048 0.000 0.943 208 D HN 0.354 nan 8.370 nan 0.000 0.518 209 S N -0.263 115.494 115.700 0.096 0.000 2.599 209 S HA 0.219 4.689 4.470 0.000 0.000 0.303 209 S C 1.604 176.194 174.600 -0.016 0.000 1.267 209 S CA 0.947 59.198 58.200 0.085 0.000 1.055 209 S CB 0.674 64.007 63.200 0.222 0.000 0.790 209 S HN 0.496 nan 8.310 nan 0.000 0.500 210 G N 2.176 110.951 108.800 -0.042 0.000 2.267 210 G HA2 -0.218 3.743 3.960 0.000 0.000 0.257 210 G HA3 -0.218 3.743 3.960 0.000 0.000 0.257 210 G C 0.458 175.355 174.900 -0.005 0.000 0.998 210 G CA 0.130 45.188 45.100 -0.071 0.000 0.620 210 G HN 1.156 nan 8.290 nan 0.000 0.529 211 G N 0.540 109.354 108.800 0.025 0.000 2.616 211 G HA2 0.604 4.564 3.960 0.000 0.000 0.268 211 G HA3 0.604 4.564 3.960 0.000 0.000 0.268 211 G C -2.373 172.566 174.900 0.064 0.000 1.213 211 G CA -0.377 44.753 45.100 0.049 0.000 0.926 211 G HN 0.331 nan 8.290 nan 0.000 0.523 212 P HA 0.320 nan 4.420 nan 0.000 0.292 212 P C -0.870 176.443 177.300 0.022 0.000 1.283 212 P CA -0.713 62.416 63.100 0.049 0.000 0.835 212 P CB 1.730 33.478 31.700 0.080 0.000 1.017 213 L N 5.258 126.476 121.223 -0.010 0.000 2.265 213 L HA 0.485 4.825 4.340 0.000 0.000 0.289 213 L C -0.650 176.131 176.870 -0.148 0.000 1.033 213 L CA -0.672 54.082 54.840 -0.143 0.000 0.814 213 L CB 0.758 42.554 42.059 -0.439 0.000 1.203 213 L HN 0.225 nan 8.230 nan 0.000 0.423 214 V N 2.375 122.268 119.914 -0.035 0.000 2.628 214 V HA 0.757 4.877 4.120 0.000 0.000 0.306 214 V C -0.355 175.966 176.094 0.378 0.000 1.045 214 V CA -0.604 61.768 62.300 0.120 0.000 0.905 214 V CB 1.165 33.121 31.823 0.222 0.000 0.997 214 V HN 0.864 nan 8.190 nan 0.000 0.436 215 c N 3.554 122.381 118.600 0.379 0.000 2.561 215 c HA 0.626 5.196 4.570 0.000 0.000 0.319 215 c C 0.027 174.297 174.090 0.300 0.000 1.198 215 c CA -0.824 55.755 56.329 0.417 0.000 1.665 215 c CB 1.454 44.154 42.510 0.317 0.000 2.258 215 c HN 1.053 nan 8.230 nan 0.000 0.493 216 K N 1.824 122.177 120.400 -0.080 0.000 2.263 216 K HA 0.578 4.898 4.320 0.000 0.000 0.282 216 K C -1.194 175.300 176.600 -0.178 0.000 1.089 216 K CA -0.051 55.928 56.287 -0.514 0.000 0.907 216 K CB 0.376 32.279 32.500 -0.995 0.000 1.148 216 K HN 0.598 nan 8.250 nan 0.000 0.470 217 V N 4.551 124.406 119.914 -0.100 0.000 2.487 217 V HA 0.159 4.279 4.120 0.000 0.000 0.298 217 V C 0.098 176.149 176.094 -0.072 0.000 1.028 217 V CA -0.987 61.282 62.300 -0.051 0.000 0.860 217 V CB 1.226 33.043 31.823 -0.011 0.000 0.991 217 V HN 0.979 nan 8.190 nan 0.000 0.427 218 N N 3.449 122.108 118.700 -0.069 0.000 2.727 218 N HA -0.201 4.539 4.740 0.000 0.000 0.249 218 N C 1.108 176.576 175.510 -0.071 0.000 1.048 218 N CA 1.642 54.657 53.050 -0.058 0.000 0.714 218 N CB -0.916 37.546 38.487 -0.041 0.000 0.959 218 N HN 1.657 nan 8.380 nan 0.000 0.544 219 G N -2.034 106.697 108.800 -0.115 0.000 2.203 219 G HA2 -0.309 3.651 3.960 0.000 0.000 0.263 219 G HA3 -0.309 3.651 3.960 0.000 0.000 0.263 219 G C 0.122 174.936 174.900 -0.143 0.000 1.012 219 G CA 0.892 45.906 45.100 -0.143 0.000 0.749 219 G HN 0.617 nan 8.290 nan 0.000 0.512 220 T N -0.481 113.989 114.554 -0.139 0.000 2.841 220 T HA 0.474 4.824 4.350 0.000 0.000 0.283 220 T C -0.384 174.280 174.700 -0.060 0.000 1.000 220 T CA -0.472 61.598 62.100 -0.050 0.000 0.977 220 T CB 1.063 69.947 68.868 0.025 0.000 0.979 220 T HN 0.303 nan 8.240 nan 0.000 0.446 221 W N 3.871 125.242 121.300 0.119 0.000 2.388 221 W HA 0.535 5.195 4.660 0.000 0.000 0.308 221 W C -0.356 176.161 176.519 -0.003 0.000 1.263 221 W CA -0.703 56.712 57.345 0.116 0.000 1.286 221 W CB 0.316 29.904 29.460 0.214 0.000 1.294 221 W HN 0.298 nan 8.180 nan 0.000 0.493 222 L N 2.938 124.331 121.223 0.283 0.000 2.346 222 L HA 0.347 4.687 4.340 0.000 0.000 0.276 222 L C 0.161 177.070 176.870 0.065 0.000 1.006 222 L CA -1.274 53.669 54.840 0.172 0.000 0.817 222 L CB 1.653 43.891 42.059 0.298 0.000 1.272 222 L HN 0.321 nan 8.230 nan 0.000 0.421 223 Q N 1.649 121.411 119.800 -0.062 0.000 2.324 223 Q HA 0.244 4.584 4.340 0.000 0.000 0.257 223 Q C 0.592 176.483 176.000 -0.182 0.000 1.080 223 Q CA 0.084 55.803 55.803 -0.140 0.000 0.907 223 Q CB 1.476 30.118 28.738 -0.159 0.000 1.274 223 Q HN 0.833 nan 8.270 nan 0.000 0.434 224 A N 3.616 126.169 122.820 -0.444 0.000 1.930 224 A HA 0.293 4.613 4.320 0.000 0.000 0.215 224 A C 0.837 178.204 177.584 -0.363 0.000 1.176 224 A CA 1.124 52.654 52.037 -0.844 0.000 0.632 224 A CB 0.134 18.271 19.000 -1.439 0.000 0.819 224 A HN 0.759 nan 8.150 nan 0.000 0.445 225 G N -2.398 106.269 108.800 -0.222 0.000 2.684 225 G HA2 0.498 4.458 3.960 0.000 0.000 0.290 225 G HA3 0.498 4.458 3.960 0.000 0.000 0.290 225 G C -1.708 173.249 174.900 0.095 0.000 1.425 225 G CA -0.250 44.831 45.100 -0.032 0.000 0.822 225 G HN 0.355 nan 8.290 nan 0.000 0.482 226 V N 0.785 120.805 119.914 0.177 0.000 2.409 226 V HA 0.354 4.474 4.120 0.000 0.000 0.291 226 V C 0.449 176.626 176.094 0.138 0.000 1.020 226 V CA -0.775 61.608 62.300 0.139 0.000 0.848 226 V CB 1.455 33.313 31.823 0.059 0.000 0.990 226 V HN 0.657 nan 8.190 nan 0.000 0.430 227 V N 4.108 124.063 119.914 0.068 0.000 2.583 227 V HA 0.008 4.128 4.120 0.000 0.000 0.302 227 V C 1.181 177.215 176.094 -0.099 0.000 1.033 227 V CA 1.488 63.645 62.300 -0.237 0.000 1.194 227 V CB 0.531 32.274 31.823 -0.133 0.000 0.879 227 V HN 1.105 nan 8.190 nan 0.000 0.482 228 S N 4.997 120.596 115.700 -0.167 0.000 3.249 228 S HA 0.344 4.814 4.470 0.000 0.000 0.237 228 S C 0.105 174.807 174.600 0.171 0.000 1.007 228 S CA 0.272 58.540 58.200 0.113 0.000 0.811 228 S CB 0.541 63.843 63.200 0.170 0.000 0.832 228 S HN 0.919 nan 8.310 nan 0.000 0.573 229 W N -0.008 121.180 121.300 -0.188 0.000 2.798 229 W HA 0.595 5.255 4.660 0.000 0.000 0.434 229 W C -0.365 176.080 176.519 -0.124 0.000 1.055 229 W CA -0.293 56.951 57.345 -0.169 0.000 1.205 229 W CB 0.193 29.546 29.460 -0.179 0.000 1.460 229 W HN 0.817 nan 8.180 nan 0.000 0.609 230 G N 0.305 109.159 108.800 0.090 0.000 2.352 230 G HA2 0.200 4.160 3.960 0.000 0.000 0.302 230 G HA3 0.200 4.160 3.960 0.000 0.000 0.302 230 G C -2.073 172.986 174.900 0.264 0.000 1.370 230 G CA -0.880 44.164 45.100 -0.094 0.000 0.918 230 G HN 0.758 nan 8.290 nan 0.000 0.610 231 E N 0.530 120.894 120.200 0.273 0.000 2.046 231 E HA 0.495 4.845 4.350 0.000 0.000 0.279 231 E C 0.983 177.631 176.600 0.081 0.000 0.989 231 E CA 0.607 57.127 56.400 0.200 0.000 0.798 231 E CB 0.291 30.102 29.700 0.185 0.000 1.086 231 E HN 2.110 nan 8.360 nan 0.000 0.399 232 G N 2.988 111.833 108.800 0.075 0.000 2.692 232 G HA2 -0.286 3.674 3.960 0.000 0.000 0.248 232 G HA3 -0.286 3.674 3.960 0.000 0.000 0.248 232 G C -0.521 174.394 174.900 0.027 0.000 1.340 232 G CA -0.142 44.983 45.100 0.042 0.000 0.896 232 G HN 0.724 nan 8.290 nan 0.000 0.570 233 c N -0.520 118.089 118.600 0.015 0.000 2.441 233 c HA 0.856 5.426 4.570 0.000 0.000 0.318 233 c C 1.170 175.257 174.090 -0.006 0.000 1.222 233 c CA 0.566 56.898 56.329 0.005 0.000 1.474 233 c CB 0.397 42.916 42.510 0.015 0.000 2.125 233 c HN 2.681 nan 8.230 nan 0.000 0.479 234 A N 2.074 124.885 122.820 -0.016 0.000 2.832 234 A HA -0.169 4.151 4.320 0.000 0.000 0.280 234 A C 0.210 177.774 177.584 -0.032 0.000 1.464 234 A CA 0.883 52.906 52.037 -0.023 0.000 0.804 234 A CB -1.559 17.432 19.000 -0.015 0.000 1.020 234 A HN 0.855 nan 8.150 nan 0.000 0.563 235 Q N -0.878 118.896 119.800 -0.045 0.000 2.230 235 Q HA 0.452 4.792 4.340 0.000 0.000 0.248 235 Q C -2.494 173.455 176.000 -0.085 0.000 0.915 235 Q CA -2.035 53.734 55.803 -0.058 0.000 0.900 235 Q CB 0.327 29.027 28.738 -0.062 0.000 1.229 235 Q HN 0.365 nan 8.270 nan 0.000 0.439 236 P HA -0.026 nan 4.420 nan 0.000 0.263 236 P C -0.505 176.714 177.300 -0.135 0.000 1.195 236 P CA 0.588 63.635 63.100 -0.088 0.000 0.762 236 P CB 0.139 31.798 31.700 -0.069 0.000 0.799 237 N N 0.808 119.421 118.700 -0.145 0.000 2.800 237 N HA -0.185 4.555 4.740 0.000 0.000 0.250 237 N C -0.428 174.840 175.510 -0.403 0.000 1.078 237 N CA 0.359 53.288 53.050 -0.201 0.000 0.804 237 N CB -0.646 37.743 38.487 -0.163 0.000 1.135 237 N HN 0.385 nan 8.380 nan 0.000 0.565 238 R N -0.170 120.099 120.500 -0.383 0.000 2.748 238 R HA 0.292 4.632 4.340 0.000 0.000 0.283 238 R C -2.591 173.597 176.300 -0.185 0.000 1.507 238 R CA -1.297 54.452 56.100 -0.584 0.000 1.666 238 R CB 0.459 30.506 30.300 -0.420 0.000 1.237 238 R HN 0.208 nan 8.270 nan 0.000 0.633 239 P HA 0.043 nan 4.420 nan 0.000 0.273 239 P C 0.505 177.830 177.300 0.040 0.000 1.250 239 P CA -0.114 62.997 63.100 0.019 0.000 0.793 239 P CB 0.788 32.509 31.700 0.036 0.000 1.011 240 G N 0.693 109.505 108.800 0.019 0.000 2.442 240 G HA2 0.420 4.380 3.960 0.000 0.000 0.249 240 G HA3 0.420 4.380 3.960 0.000 0.000 0.249 240 G C -0.266 174.578 174.900 -0.094 0.000 1.263 240 G CA -0.516 44.548 45.100 -0.061 0.000 0.846 240 G HN 0.381 nan 8.290 nan 0.000 0.555 241 I N 1.240 121.556 120.570 -0.424 0.000 2.404 241 I HA 0.358 4.528 4.170 0.000 0.000 0.293 241 I C -0.930 174.935 176.117 -0.420 0.000 0.992 241 I CA -0.707 60.329 61.300 -0.441 0.000 1.149 241 I CB 1.730 39.118 38.000 -1.020 0.000 1.315 241 I HN 0.347 nan 8.210 nan 0.000 0.446 242 Y N 2.479 122.680 120.300 -0.164 0.000 2.524 242 Y HA 0.381 4.931 4.550 0.000 0.000 0.344 242 Y C 0.475 176.358 175.900 -0.027 0.000 1.012 242 Y CA -1.052 57.005 58.100 -0.073 0.000 1.068 242 Y CB 1.803 40.216 38.460 -0.077 0.000 1.249 242 Y HN 0.377 nan 8.280 nan 0.000 0.468 243 T N 2.623 117.270 114.554 0.154 0.000 2.834 243 T HA 0.146 4.496 4.350 0.000 0.000 0.298 243 T C 0.205 175.001 174.700 0.161 0.000 0.966 243 T CA -0.511 61.672 62.100 0.137 0.000 1.141 243 T CB 0.039 68.955 68.868 0.081 0.000 0.905 243 T HN 0.405 nan 8.240 nan 0.000 0.535 244 R N 3.773 124.369 120.500 0.160 0.000 2.309 244 R HA 0.167 4.507 4.340 0.000 0.000 0.331 244 R C 1.024 177.464 176.300 0.234 0.000 1.116 244 R CA -0.250 55.943 56.100 0.154 0.000 0.970 244 R CB -0.186 30.192 30.300 0.130 0.000 1.024 244 R HN 0.533 nan 8.270 nan 0.000 0.472 245 V N 3.251 123.275 119.914 0.184 0.000 2.380 245 V HA -0.314 3.806 4.120 0.000 0.000 0.251 245 V C 2.371 178.597 176.094 0.220 0.000 1.063 245 V CA 2.463 64.888 62.300 0.209 0.000 1.055 245 V CB -0.710 31.184 31.823 0.117 0.000 0.657 245 V HN 0.952 nan 8.190 nan 0.000 0.455 246 T N -2.438 112.239 114.554 0.206 0.000 2.833 246 T HA -0.308 4.042 4.350 0.000 0.000 0.269 246 T C 1.812 176.572 174.700 0.099 0.000 1.054 246 T CA 1.769 63.964 62.100 0.157 0.000 1.135 246 T CB -0.656 68.309 68.868 0.163 0.000 0.869 246 T HN 0.502 nan 8.240 nan 0.000 0.466 247 Y N 1.161 121.431 120.300 -0.050 0.000 2.333 247 Y HA -0.032 4.518 4.550 0.000 0.000 0.290 247 Y C 1.034 176.670 175.900 -0.440 0.000 1.144 247 Y CA 0.886 58.813 58.100 -0.288 0.000 1.228 247 Y CB -0.110 38.077 38.460 -0.454 0.000 0.985 247 Y HN 0.295 nan 8.280 nan 0.000 0.542 248 Y N -1.412 119.021 120.300 0.222 0.000 2.636 248 Y HA 0.174 4.724 4.550 0.000 0.000 0.260 248 Y C 1.431 177.437 175.900 0.177 0.000 1.177 248 Y CA -0.443 57.798 58.100 0.236 0.000 1.209 248 Y CB -0.208 38.404 38.460 0.253 0.000 1.166 248 Y HN 0.002 nan 8.280 nan 0.000 0.531 249 L N -0.339 120.958 121.223 0.124 0.000 2.042 249 L HA -0.264 4.076 4.340 0.000 0.000 0.210 249 L C 1.782 178.580 176.870 -0.120 0.000 1.076 249 L CA 1.508 56.309 54.840 -0.066 0.000 0.749 249 L CB -0.187 41.851 42.059 -0.036 0.000 0.893 249 L HN 0.211 nan 8.230 nan 0.000 0.432 250 D N -0.984 119.421 120.400 0.009 0.000 2.092 250 D HA -0.244 4.396 4.640 0.000 0.000 0.193 250 D C 1.622 177.830 176.300 -0.152 0.000 0.994 250 D CA 1.213 55.174 54.000 -0.065 0.000 0.828 250 D CB -0.345 40.449 40.800 -0.010 0.000 0.963 250 D HN 0.377 nan 8.370 nan 0.000 0.450 251 W N 1.693 123.005 121.300 0.020 0.000 2.315 251 W HA -0.201 4.459 4.660 0.000 0.000 0.323 251 W C 2.240 178.842 176.519 0.140 0.000 1.233 251 W CA 1.586 59.059 57.345 0.213 0.000 1.267 251 W CB -0.613 29.101 29.460 0.422 0.000 1.160 251 W HN -0.091 nan 8.180 nan 0.000 0.474 252 I N -0.585 120.068 120.570 0.138 0.000 2.194 252 I HA -0.405 3.765 4.170 0.000 0.000 0.246 252 I C 2.080 178.016 176.117 -0.301 0.000 1.093 252 I CA 2.061 63.259 61.300 -0.171 0.000 1.355 252 I CB -0.908 37.017 38.000 -0.125 0.000 1.046 252 I HN 0.109 nan 8.210 nan 0.000 0.413 253 H N -1.404 117.523 119.070 -0.239 0.000 2.555 253 H HA -0.068 4.488 4.556 0.000 0.000 0.269 253 H C 1.797 176.887 175.328 -0.395 0.000 0.988 253 H CA 0.366 56.234 56.048 -0.300 0.000 1.178 253 H CB -0.017 29.604 29.762 -0.235 0.000 1.373 253 H HN 0.472 nan 8.280 nan 0.000 0.588 254 H N -1.485 117.408 119.070 -0.295 0.000 2.524 254 H HA -0.096 4.460 4.556 0.000 0.000 0.282 254 H C 0.812 175.655 175.328 -0.810 0.000 1.016 254 H CA 1.083 56.791 56.048 -0.565 0.000 1.270 254 H CB 0.394 29.703 29.762 -0.755 0.000 1.394 254 H HN 0.449 nan 8.280 nan 0.000 0.568 255 Y N -1.352 118.693 120.300 -0.426 0.000 2.638 255 Y HA 0.186 4.736 4.550 0.000 0.000 0.275 255 Y C 0.509 175.857 175.900 -0.920 0.000 1.122 255 Y CA -0.258 57.455 58.100 -0.646 0.000 1.266 255 Y CB 0.780 38.700 38.460 -0.898 0.000 1.317 255 Y HN -0.180 nan 8.280 nan 0.000 0.501 256 V N 4.590 124.056 119.914 -0.747 0.000 2.383 256 V HA 0.275 4.395 4.120 0.000 0.000 0.275 256 V C -2.207 173.675 176.094 -0.354 0.000 1.036 256 V CA -2.213 59.590 62.300 -0.828 0.000 0.889 256 V CB 0.752 32.185 31.823 -0.651 0.000 0.985 256 V HN -0.016 nan 8.190 nan 0.000 0.459 257 P HA 0.526 nan 4.420 nan 0.000 0.271 257 P C -0.322 176.962 177.300 -0.028 0.000 1.216 257 P CA 0.287 63.313 63.100 -0.124 0.000 0.771 257 P CB 0.838 32.513 31.700 -0.042 0.000 0.864 258 K N 0.000 120.350 120.400 -0.084 0.000 2.780 258 K HA 0.000 4.320 4.320 0.000 0.000 0.191 258 K CA 0.000 nan 56.287 nan 0.000 0.838 258 K CB 0.000 nan 32.500 nan 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543