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 3m1u_1_A DATA FIRST_RESID 32 DATA SEQUENCE SRPATPPVTP PSREGHVADL DRFPQDLRVY AXKAGADRQL LPFTEQAAQD DATA SEQUENCE ARWNRRFFAP WRXTRISVPV KDVAAPFGTD GRPRGYAENL LPWDVTRWGA DATA SEQUENCE LASGAALDLY PSQAWKGIVV SNSALREVPT LRPXFTAPTR AGQGYPFDXF DATA SEQUENCE QRTAVWXGTP VFVGHATADR AWLYVETAFA AGWXPAADVA RVDDAFXTRY DATA SEQUENCE ESGSLAAILR DDTSLNGADG THLATAHIGT VLPLSXXXXX GRTVLVPVRA DATA SEQUENCE PEGHAVVVPV LLTSGEAAQK PVPLTPGNXA ELGNRXXGQP YGWGGLYEDR DATA SEQUENCE DCSSTLRDLF TPFGLWLPRN SASQAKAGRY VDIAKLDADD KEARIVAEGV DATA SEQUENCE PFXTLLWLRG HITLYLGLHE GQAAXFHNXW GIRTHRGGVE GRYVLGRAVV DATA SEQUENCE TSTRPGLDVP GNDNADGLLG RXQGXSILPG 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 32 S HA 0.000 nan 4.470 nan 0.000 0.327 32 S C 0.000 174.598 174.600 -0.003 0.000 1.055 32 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 32 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 33 R N 3.358 123.856 120.500 -0.003 0.000 2.486 33 R HA 0.274 4.614 4.340 0.000 0.000 0.304 33 R C -1.785 174.513 176.300 -0.004 0.000 0.913 33 R CA -0.109 55.989 56.100 -0.003 0.000 1.124 33 R CB -0.383 29.915 30.300 -0.003 0.000 0.891 33 R HN 0.492 nan 8.270 nan 0.000 0.410 34 P HA 0.207 nan 4.420 nan 0.000 0.274 34 P C -1.035 176.262 177.300 -0.005 0.000 1.237 34 P CA -0.591 62.506 63.100 -0.005 0.000 0.793 34 P CB 0.836 32.532 31.700 -0.007 0.000 0.977 35 A N 1.729 124.546 122.820 -0.005 0.000 2.524 35 A HA 0.229 4.549 4.320 0.000 0.000 0.250 35 A C 0.546 178.126 177.584 -0.007 0.000 1.078 35 A CA 0.020 52.054 52.037 -0.005 0.000 0.761 35 A CB -0.929 18.067 19.000 -0.006 0.000 1.012 35 A HN 0.563 nan 8.150 nan 0.000 0.500 36 T N 5.729 120.280 114.554 -0.006 0.000 2.866 36 T HA 0.262 4.612 4.350 0.000 0.000 0.293 36 T C -1.810 172.884 174.700 -0.009 0.000 1.005 36 T CA -0.045 62.051 62.100 -0.007 0.000 1.162 36 T CB -0.328 68.537 68.868 -0.006 0.000 0.968 36 T HN 0.643 nan 8.240 nan 0.000 0.530 37 P HA 0.263 nan 4.420 nan 0.000 0.271 37 P C -2.669 174.623 177.300 -0.014 0.000 1.216 37 P CA -1.522 61.570 63.100 -0.012 0.000 0.776 37 P CB -0.220 31.474 31.700 -0.010 0.000 0.881 38 P HA 0.028 nan 4.420 nan 0.000 0.276 38 P C 0.691 177.978 177.300 -0.021 0.000 1.230 38 P CA -0.132 62.953 63.100 -0.026 0.000 0.776 38 P CB 0.590 32.264 31.700 -0.044 0.000 0.888 39 V N -0.407 119.498 119.914 -0.014 0.000 3.539 39 V HA 0.186 4.306 4.120 0.000 0.000 0.262 39 V C 0.455 176.546 176.094 -0.004 0.000 1.381 39 V CA 0.469 62.765 62.300 -0.007 0.000 1.060 39 V CB -0.588 31.233 31.823 -0.003 0.000 0.842 39 V HN 0.366 nan 8.190 nan 0.000 0.445 40 T N 5.177 119.728 114.554 -0.005 0.000 2.780 40 T HA 0.487 4.837 4.350 0.000 0.000 0.294 40 T C -2.382 172.318 174.700 0.000 0.000 0.949 40 T CA -0.648 61.453 62.100 0.002 0.000 1.074 40 T CB 1.175 70.045 68.868 0.004 0.000 0.910 40 T HN 0.421 nan 8.240 nan 0.000 0.501 41 P HA 0.259 nan 4.420 nan 0.000 0.272 41 P C -2.588 174.738 177.300 0.043 0.000 1.223 41 P CA -1.471 61.651 63.100 0.036 0.000 0.784 41 P CB -0.522 31.232 31.700 0.089 0.000 0.923 42 P HA -0.041 nan 4.420 nan 0.000 0.269 42 P C 1.197 178.569 177.300 0.120 0.000 1.211 42 P CA 0.171 63.334 63.100 0.104 0.000 0.781 42 P CB 0.044 31.835 31.700 0.151 0.000 0.877 43 S N 1.536 117.292 115.700 0.094 0.000 2.419 43 S HA -0.159 4.311 4.470 0.000 0.000 0.235 43 S C 0.702 175.319 174.600 0.028 0.000 1.019 43 S CA 0.691 58.911 58.200 0.035 0.000 0.982 43 S CB -0.545 62.647 63.200 -0.013 0.000 0.789 43 S HN 0.650 nan 8.310 nan 0.000 0.490 44 R N 0.220 120.755 120.500 0.057 0.000 2.740 44 R HA 0.505 4.845 4.340 0.000 0.000 0.273 44 R C -1.570 174.793 176.300 0.105 0.000 0.998 44 R CA -0.952 55.175 56.100 0.045 0.000 0.900 44 R CB 0.977 31.266 30.300 -0.018 0.000 1.223 44 R HN 0.043 nan 8.270 nan 0.000 0.466 45 E N 0.433 120.653 120.200 0.032 0.000 2.502 45 E HA 0.098 4.448 4.350 0.000 0.000 0.261 45 E C 0.666 177.247 176.600 -0.032 0.000 0.974 45 E CA 1.533 57.908 56.400 -0.042 0.000 0.936 45 E CB 0.395 30.038 29.700 -0.094 0.000 0.926 45 E HN 0.902 nan 8.360 nan 0.000 0.459 46 G N 2.386 111.105 108.800 -0.136 0.000 2.184 46 G HA2 -0.311 3.649 3.960 0.000 0.000 0.264 46 G HA3 -0.311 3.649 3.960 0.000 0.000 0.264 46 G C -0.057 174.925 174.900 0.136 0.000 0.975 46 G CA 0.738 45.790 45.100 -0.080 0.000 0.642 46 G HN 0.721 nan 8.290 nan 0.000 0.536 47 H N -0.109 119.049 119.070 0.147 0.000 2.463 47 H HA 0.703 5.259 4.556 0.000 0.000 0.332 47 H C 0.221 175.635 175.328 0.143 0.000 1.127 47 H CA 0.046 56.170 56.048 0.126 0.000 1.238 47 H CB 1.786 31.597 29.762 0.083 0.000 1.478 47 H HN 0.795 nan 8.280 nan 0.000 0.499 48 V N 1.442 121.038 119.914 -0.531 0.000 3.078 48 V HA 0.681 4.801 4.120 0.000 0.000 0.311 48 V C 0.887 176.671 176.094 -0.517 0.000 1.138 48 V CA -0.257 61.806 62.300 -0.395 0.000 1.007 48 V CB 1.225 32.911 31.823 -0.228 0.000 1.045 48 V HN 0.938 nan 8.190 nan 0.000 0.432 49 A N 0.303 122.998 122.820 -0.208 0.000 1.940 49 A HA -0.137 4.183 4.320 0.000 0.000 0.219 49 A C 1.536 179.125 177.584 0.007 0.000 1.176 49 A CA 2.270 54.272 52.037 -0.058 0.000 0.631 49 A CB -0.908 18.096 19.000 0.007 0.000 0.814 49 A HN 1.030 nan 8.150 nan 0.000 0.446 50 D N -0.022 120.398 120.400 0.033 0.000 2.221 50 D HA -0.122 4.518 4.640 0.000 0.000 0.204 50 D C 1.710 178.151 176.300 0.236 0.000 0.982 50 D CA 0.877 55.008 54.000 0.219 0.000 0.857 50 D CB -0.248 40.630 40.800 0.130 0.000 0.934 50 D HN 0.512 nan 8.370 nan 0.000 0.475 51 L N 0.213 121.455 121.223 0.033 0.000 2.376 51 L HA -0.085 4.255 4.340 0.000 0.000 0.219 51 L C 1.450 178.421 176.870 0.168 0.000 1.133 51 L CA 0.718 55.604 54.840 0.076 0.000 0.816 51 L CB -0.092 41.948 42.059 -0.032 0.000 0.933 51 L HN -0.070 nan 8.230 nan 0.000 0.449 52 D N -0.169 120.330 120.400 0.165 0.000 2.262 52 D HA -0.018 4.622 4.640 0.000 0.000 0.212 52 D C 2.277 178.648 176.300 0.118 0.000 0.964 52 D CA 0.566 54.666 54.000 0.167 0.000 0.875 52 D CB 0.133 41.040 40.800 0.179 0.000 0.996 52 D HN 0.228 nan 8.370 nan 0.000 0.497 53 R N -0.258 120.312 120.500 0.118 0.000 2.090 53 R HA 0.025 4.365 4.340 0.000 0.000 0.228 53 R C 0.206 176.405 176.300 -0.168 0.000 1.110 53 R CA 0.597 56.684 56.100 -0.022 0.000 0.973 53 R CB 0.003 30.268 30.300 -0.058 0.000 0.869 53 R HN 0.089 nan 8.270 nan 0.000 0.440 54 F N 1.275 121.292 119.950 0.113 0.000 2.411 54 F HA 0.343 4.870 4.527 0.000 0.000 0.352 54 F C -2.066 173.774 175.800 0.066 0.000 1.123 54 F CA -3.304 54.742 58.000 0.076 0.000 1.044 54 F CB 1.228 40.288 39.000 0.099 0.000 1.135 54 F HN -0.298 nan 8.300 nan 0.000 0.461 55 P HA -0.009 nan 4.420 nan 0.000 0.264 55 P C -0.500 176.931 177.300 0.218 0.000 1.193 55 P CA -0.079 63.081 63.100 0.099 0.000 0.763 55 P CB 0.493 32.151 31.700 -0.070 0.000 0.810 56 Q N 2.572 122.472 119.800 0.168 0.000 3.247 56 Q HA 0.153 4.493 4.340 0.000 0.000 0.326 56 Q C -0.476 175.610 176.000 0.143 0.000 1.402 56 Q CA 0.631 56.538 55.803 0.173 0.000 0.994 56 Q CB -0.486 28.336 28.738 0.140 0.000 1.647 56 Q HN 0.360 nan 8.270 nan 0.000 0.523 57 D N 0.479 120.981 120.400 0.171 0.000 2.333 57 D HA 0.091 4.731 4.640 0.000 0.000 0.225 57 D C 0.364 176.761 176.300 0.162 0.000 1.345 57 D CA -0.326 53.736 54.000 0.103 0.000 0.971 57 D CB 0.600 41.425 40.800 0.041 0.000 1.451 57 D HN 0.138 nan 8.370 nan 0.000 0.561 58 L N 2.693 124.000 121.223 0.140 0.000 2.362 58 L HA -0.016 4.324 4.340 0.000 0.000 0.219 58 L C 2.281 179.303 176.870 0.254 0.000 1.134 58 L CA 0.621 55.612 54.840 0.252 0.000 0.807 58 L CB -0.075 42.008 42.059 0.041 0.000 0.927 58 L HN 0.266 nan 8.230 nan 0.000 0.447 59 R N -0.605 119.948 120.500 0.088 0.000 2.120 59 R HA -0.114 4.226 4.340 0.000 0.000 0.234 59 R C 2.237 178.521 176.300 -0.027 0.000 1.123 59 R CA 0.953 57.068 56.100 0.025 0.000 0.975 59 R CB -0.443 29.852 30.300 -0.009 0.000 0.866 59 R HN 0.182 nan 8.270 nan 0.000 0.446 60 V N 0.318 120.150 119.914 -0.138 0.000 2.287 60 V HA -0.281 3.840 4.120 0.000 0.000 0.248 60 V C 1.784 177.701 176.094 -0.295 0.000 1.053 60 V CA 1.826 63.938 62.300 -0.313 0.000 1.027 60 V CB -0.567 30.909 31.823 -0.577 0.000 0.646 60 V HN 0.279 nan 8.190 nan 0.000 0.447 61 Y N 0.546 120.926 120.300 0.133 0.000 2.337 61 Y HA 0.350 4.900 4.550 0.000 0.000 0.293 61 Y C 1.798 177.859 175.900 0.269 0.000 1.123 61 Y CA 0.112 58.346 58.100 0.223 0.000 1.201 61 Y CB -0.938 37.644 38.460 0.203 0.000 1.011 61 Y HN 0.204 nan 8.280 nan 0.000 0.545 65 A N 1.300 124.141 122.820 0.035 0.000 2.119 65 A HA 0.350 4.670 4.320 0.000 0.000 0.217 65 A C 0.919 178.477 177.584 -0.043 0.000 1.153 65 A CA 1.449 53.491 52.037 0.009 0.000 0.692 65 A CB -0.245 18.743 19.000 -0.020 0.000 0.799 65 A HN 0.765 nan 8.150 nan 0.000 0.458 66 G N -1.752 107.009 108.800 -0.064 0.000 2.721 66 G HA2 0.250 4.210 3.960 0.000 0.000 0.462 66 G HA3 0.250 4.210 3.960 0.000 0.000 0.462 66 G C 0.607 175.436 174.900 -0.118 0.000 1.062 66 G CA 0.181 45.239 45.100 -0.069 0.000 1.233 66 G HN 1.204 nan 8.290 nan 0.000 0.545 67 A N 1.109 123.861 122.820 -0.114 0.000 1.933 67 A HA 0.070 4.390 4.320 0.000 0.000 0.218 67 A C 1.749 179.258 177.584 -0.125 0.000 1.175 67 A CA 2.178 54.127 52.037 -0.147 0.000 0.628 67 A CB -0.020 18.919 19.000 -0.103 0.000 0.814 67 A HN 0.543 nan 8.150 nan 0.000 0.444 68 D N -1.383 118.969 120.400 -0.080 0.000 2.402 68 D HA 0.103 4.743 4.640 0.000 0.000 0.216 68 D C 0.494 176.768 176.300 -0.044 0.000 1.128 68 D CA -0.089 53.879 54.000 -0.054 0.000 0.833 68 D CB 0.008 40.788 40.800 -0.033 0.000 0.971 68 D HN 0.392 nan 8.370 nan 0.000 0.503 69 R N 1.532 121.996 120.500 -0.059 0.000 2.347 69 R HA 0.118 4.458 4.340 0.000 0.000 0.304 69 R C -0.074 176.206 176.300 -0.034 0.000 1.072 69 R CA -0.235 55.842 56.100 -0.038 0.000 0.980 69 R CB 0.506 30.783 30.300 -0.039 0.000 0.986 69 R HN -0.069 nan 8.270 nan 0.000 0.448 70 Q N 4.147 123.945 119.800 -0.002 0.000 2.286 70 Q HA 0.030 4.370 4.340 0.000 0.000 0.267 70 Q C 0.696 176.705 176.000 0.016 0.000 1.028 70 Q CA -0.018 55.795 55.803 0.017 0.000 0.901 70 Q CB 1.087 29.857 28.738 0.053 0.000 1.183 70 Q HN 0.689 nan 8.270 nan 0.000 0.392 71 L N 2.679 123.905 121.223 0.006 0.000 2.395 71 L HA 0.055 4.395 4.340 0.000 0.000 0.218 71 L C 0.334 177.226 176.870 0.037 0.000 1.130 71 L CA 0.705 55.555 54.840 0.017 0.000 0.826 71 L CB 0.095 42.159 42.059 0.009 0.000 0.941 71 L HN 0.470 nan 8.230 nan 0.000 0.451 72 L N -0.971 120.278 121.223 0.045 0.000 2.388 72 L HA 0.457 4.797 4.340 0.000 0.000 0.264 72 L C -2.309 174.599 176.870 0.063 0.000 0.998 72 L CA -2.060 52.808 54.840 0.048 0.000 0.817 72 L CB 2.127 44.211 42.059 0.040 0.000 1.338 72 L HN -0.271 nan 8.230 nan 0.000 0.414 73 P HA -0.032 nan 4.420 nan 0.000 0.266 73 P C 0.381 177.745 177.300 0.106 0.000 1.193 73 P CA -0.045 63.111 63.100 0.094 0.000 0.770 73 P CB 0.445 32.191 31.700 0.077 0.000 0.836 74 F N 2.666 122.638 119.950 0.036 0.000 2.065 74 F HA -0.289 4.238 4.527 0.000 0.000 0.298 74 F C 2.196 178.022 175.800 0.043 0.000 1.112 74 F CA 2.735 60.759 58.000 0.040 0.000 1.212 74 F CB -1.129 37.890 39.000 0.032 0.000 0.975 74 F HN 0.380 nan 8.300 nan 0.000 0.476 75 T N -2.353 112.211 114.554 0.017 0.000 2.833 75 T HA -0.241 4.109 4.350 0.000 0.000 0.269 75 T C 1.858 176.479 174.700 -0.131 0.000 1.054 75 T CA 1.522 63.579 62.100 -0.072 0.000 1.135 75 T CB -0.720 68.200 68.868 0.087 0.000 0.869 75 T HN 0.591 nan 8.240 nan 0.000 0.466 76 E N 0.881 121.038 120.200 -0.071 0.000 2.072 76 E HA -0.179 4.171 4.350 0.000 0.000 0.191 76 E C 2.463 179.015 176.600 -0.081 0.000 0.985 76 E CA 0.851 57.223 56.400 -0.047 0.000 0.801 76 E CB -0.189 29.508 29.700 -0.005 0.000 0.750 76 E HN 0.702 nan 8.360 nan 0.000 0.452 77 Q N -0.115 119.606 119.800 -0.130 0.000 2.124 77 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 77 Q C 2.017 177.901 176.000 -0.192 0.000 0.977 77 Q CA 1.389 57.120 55.803 -0.119 0.000 0.850 77 Q CB -0.149 28.532 28.738 -0.095 0.000 0.901 77 Q HN 0.336 nan 8.270 nan 0.000 0.429 78 A N 0.675 123.249 122.820 -0.409 0.000 1.902 78 A HA -0.140 4.180 4.320 0.000 0.000 0.217 78 A C 2.261 179.772 177.584 -0.121 0.000 1.181 78 A CA 1.675 53.510 52.037 -0.337 0.000 0.623 78 A CB -0.951 17.759 19.000 -0.483 0.000 0.818 78 A HN 0.549 nan 8.150 nan 0.000 0.443 79 A N -1.246 121.519 122.820 -0.091 0.000 1.902 79 A HA -0.173 4.147 4.320 0.000 0.000 0.217 79 A C 2.136 179.733 177.584 0.022 0.000 1.181 79 A CA 1.632 53.657 52.037 -0.020 0.000 0.623 79 A CB -0.457 18.535 19.000 -0.014 0.000 0.818 79 A HN 0.494 nan 8.150 nan 0.000 0.443 80 Q N -0.262 119.555 119.800 0.028 0.000 2.050 80 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 80 Q C 1.750 177.848 176.000 0.164 0.000 0.980 80 Q CA 2.010 57.871 55.803 0.097 0.000 0.840 80 Q CB -0.600 28.199 28.738 0.101 0.000 0.898 80 Q HN 0.801 nan 8.270 nan 0.000 0.424 81 D N 0.032 120.500 120.400 0.112 0.000 2.144 81 D HA -0.087 4.553 4.640 0.000 0.000 0.200 81 D C 1.706 178.122 176.300 0.194 0.000 0.978 81 D CA 1.323 55.411 54.000 0.146 0.000 0.833 81 D CB 0.029 40.850 40.800 0.037 0.000 0.961 81 D HN 0.225 nan 8.370 nan 0.000 0.470 82 A N 0.329 123.222 122.820 0.121 0.000 1.933 82 A HA -0.158 4.162 4.320 0.000 0.000 0.218 82 A C 2.229 179.892 177.584 0.131 0.000 1.175 82 A CA 1.562 53.672 52.037 0.122 0.000 0.628 82 A CB -0.621 18.420 19.000 0.069 0.000 0.814 82 A HN 0.258 nan 8.150 nan 0.000 0.444 83 R N -1.935 118.631 120.500 0.110 0.000 2.092 83 R HA -0.187 4.153 4.340 0.000 0.000 0.231 83 R C 1.983 178.299 176.300 0.027 0.000 1.119 83 R CA 1.566 57.691 56.100 0.041 0.000 0.970 83 R CB -0.455 29.860 30.300 0.025 0.000 0.864 83 R HN 0.665 nan 8.270 nan 0.000 0.440 84 W N 1.951 123.275 121.300 0.039 0.000 2.317 84 W HA -0.235 4.425 4.660 0.000 0.000 0.318 84 W C 1.646 178.199 176.519 0.056 0.000 1.227 84 W CA 1.985 59.419 57.345 0.147 0.000 1.269 84 W CB -0.201 29.401 29.460 0.237 0.000 1.155 84 W HN 0.196 nan 8.180 nan 0.000 0.484 85 N N 0.040 119.060 118.700 0.533 0.000 2.120 85 N HA -0.203 4.537 4.740 0.000 0.000 0.188 85 N C 1.760 177.471 175.510 0.335 0.000 1.024 85 N CA 1.841 55.212 53.050 0.534 0.000 0.852 85 N CB -0.962 37.828 38.487 0.505 0.000 1.003 85 N HN 0.294 nan 8.380 nan 0.000 0.424 86 R N 0.980 121.565 120.500 0.142 0.000 2.091 86 R HA -0.020 4.320 4.340 0.000 0.000 0.238 86 R C 1.835 178.052 176.300 -0.139 0.000 1.136 86 R CA 1.106 57.230 56.100 0.039 0.000 0.959 86 R CB 0.132 30.422 30.300 -0.018 0.000 0.856 86 R HN 0.067 nan 8.270 nan 0.000 0.437 87 R N -0.181 120.056 120.500 -0.438 0.000 2.075 87 R HA -0.114 4.226 4.340 0.000 0.000 0.232 87 R C 2.121 178.043 176.300 -0.630 0.000 1.126 87 R CA 1.111 56.741 56.100 -0.783 0.000 0.963 87 R CB -0.978 28.250 30.300 -1.786 0.000 0.858 87 R HN 0.266 nan 8.270 nan 0.000 0.435 88 F N 0.686 120.166 119.950 -0.783 0.000 2.126 88 F HA -0.162 4.365 4.527 0.000 0.000 0.299 88 F C 1.514 176.962 175.800 -0.586 0.000 1.096 88 F CA 1.336 58.966 58.000 -0.617 0.000 1.255 88 F CB -0.214 38.398 39.000 -0.647 0.000 0.997 88 F HN -0.132 nan 8.300 nan 0.000 0.479 89 F N -0.354 119.487 119.950 -0.181 0.000 2.765 89 F HA 0.306 4.833 4.527 0.000 0.000 0.302 89 F C 2.126 177.815 175.800 -0.186 0.000 1.111 89 F CA 0.379 58.205 58.000 -0.290 0.000 1.359 89 F CB -1.178 37.792 39.000 -0.050 0.000 1.097 89 F HN 0.020 nan 8.300 nan 0.000 0.577 90 A N 1.069 123.847 122.820 -0.070 0.000 1.917 90 A HA -0.166 4.154 4.320 0.000 0.000 0.219 90 A C -0.127 177.447 177.584 -0.017 0.000 1.182 90 A CA 1.666 53.672 52.037 -0.053 0.000 0.633 90 A CB -1.827 17.090 19.000 -0.139 0.000 0.819 90 A HN 0.210 nan 8.150 nan 0.000 0.448 91 P HA -0.140 nan 4.420 nan 0.000 0.219 91 P C 0.711 178.209 177.300 0.330 0.000 1.146 91 P CA 0.916 64.045 63.100 0.048 0.000 0.808 91 P CB -0.129 31.549 31.700 -0.037 0.000 0.779 92 W N 0.024 121.395 121.300 0.118 0.000 2.937 92 W HA 0.108 4.768 4.660 0.000 0.000 0.245 92 W C 1.179 177.775 176.519 0.128 0.000 1.306 92 W CA 0.110 57.551 57.345 0.161 0.000 1.470 92 W CB -0.824 28.746 29.460 0.184 0.000 1.132 92 W HN -0.033 nan 8.180 nan 0.000 0.675 96 R N 0.582 120.844 120.500 -0.397 0.000 2.739 96 R HA 0.770 5.110 4.340 0.000 0.000 0.271 96 R C -1.152 174.770 176.300 -0.630 0.000 1.010 96 R CA -0.965 54.957 56.100 -0.296 0.000 0.897 96 R CB 1.415 31.653 30.300 -0.103 0.000 1.236 96 R HN 0.183 nan 8.270 nan 0.000 0.466 97 I N 1.967 122.375 120.570 -0.269 0.000 2.692 97 I HA -0.080 4.091 4.170 0.000 0.000 0.284 97 I C 1.233 177.267 176.117 -0.139 0.000 1.159 97 I CA 0.391 61.583 61.300 -0.180 0.000 1.423 97 I CB 1.299 39.349 38.000 0.082 0.000 1.380 97 I HN 0.978 nan 8.210 nan 0.000 0.580 98 S N 5.483 121.114 115.700 -0.115 0.000 2.501 98 S HA 0.104 4.574 4.470 0.000 0.000 0.220 98 S C 0.407 175.003 174.600 -0.007 0.000 0.997 98 S CA -0.318 57.835 58.200 -0.078 0.000 0.919 98 S CB -0.185 62.957 63.200 -0.096 0.000 0.778 98 S HN 0.368 nan 8.310 nan 0.000 0.523 99 V N 5.334 125.282 119.914 0.057 0.000 2.470 99 V HA 0.322 4.442 4.120 0.000 0.000 0.276 99 V C -1.955 174.184 176.094 0.076 0.000 1.040 99 V CA -1.794 60.549 62.300 0.071 0.000 1.008 99 V CB 0.466 32.377 31.823 0.147 0.000 0.990 99 V HN 0.376 nan 8.190 nan 0.000 0.477 100 P HA 0.126 nan 4.420 nan 0.000 0.274 100 P C 0.943 178.126 177.300 -0.195 0.000 1.231 100 P CA -0.098 62.988 63.100 -0.023 0.000 0.790 100 P CB 1.549 33.226 31.700 -0.038 0.000 0.951 101 V N 3.064 122.834 119.914 -0.240 0.000 2.469 101 V HA -0.294 3.826 4.120 0.000 0.000 0.251 101 V C 2.509 178.376 176.094 -0.379 0.000 1.064 101 V CA 2.661 64.627 62.300 -0.556 0.000 1.066 101 V CB -1.046 30.579 31.823 -0.329 0.000 0.667 101 V HN 0.751 nan 8.190 nan 0.000 0.461 102 K N -0.772 119.505 120.400 -0.206 0.000 2.103 102 K HA -0.226 4.094 4.320 0.000 0.000 0.207 102 K C 1.613 178.138 176.600 -0.125 0.000 1.048 102 K CA 2.146 58.352 56.287 -0.135 0.000 0.930 102 K CB -0.578 31.874 32.500 -0.080 0.000 0.716 102 K HN 0.401 nan 8.250 nan 0.000 0.444 103 D N 0.915 121.229 120.400 -0.143 0.000 2.224 103 D HA -0.071 4.569 4.640 0.000 0.000 0.205 103 D C 2.019 178.245 176.300 -0.124 0.000 0.965 103 D CA 0.832 54.772 54.000 -0.099 0.000 0.852 103 D CB 0.064 40.821 40.800 -0.071 0.000 0.947 103 D HN 0.125 nan 8.370 nan 0.000 0.494 104 V N 1.113 120.842 119.914 -0.309 0.000 2.407 104 V HA -0.104 4.017 4.120 0.000 0.000 0.245 104 V C 2.491 178.586 176.094 0.002 0.000 1.041 104 V CA 1.527 63.613 62.300 -0.357 0.000 1.040 104 V CB -0.665 30.565 31.823 -0.988 0.000 0.671 104 V HN 0.157 nan 8.190 nan 0.000 0.455 105 A N 0.175 122.947 122.820 -0.079 0.000 1.969 105 A HA -0.035 4.285 4.320 0.000 0.000 0.218 105 A C 2.413 180.100 177.584 0.172 0.000 1.169 105 A CA 1.799 53.866 52.037 0.051 0.000 0.635 105 A CB -0.664 18.281 19.000 -0.092 0.000 0.810 105 A HN 0.538 nan 8.150 nan 0.000 0.445 106 A N 0.481 123.350 122.820 0.080 0.000 1.908 106 A HA -0.055 4.266 4.320 0.000 0.000 0.218 106 A C 0.122 177.767 177.584 0.102 0.000 1.181 106 A CA 1.822 53.904 52.037 0.075 0.000 0.627 106 A CB -1.677 17.346 19.000 0.038 0.000 0.818 106 A HN 0.457 nan 8.150 nan 0.000 0.445 107 P HA -0.037 nan 4.420 nan 0.000 0.230 107 P C 0.466 177.729 177.300 -0.061 0.000 1.158 107 P CA 0.586 63.678 63.100 -0.014 0.000 0.769 107 P CB -0.174 31.453 31.700 -0.123 0.000 0.807 108 F N -0.460 119.494 119.950 0.007 0.000 2.802 108 F HA 0.294 4.821 4.527 0.000 0.000 0.300 108 F C 1.535 177.493 175.800 0.263 0.000 1.168 108 F CA 0.805 58.768 58.000 -0.062 0.000 1.433 108 F CB -0.495 38.327 39.000 -0.298 0.000 1.115 108 F HN -0.077 nan 8.300 nan 0.000 0.582 109 G N -0.223 108.790 108.800 0.355 0.000 2.576 109 G HA2 -0.113 3.847 3.960 0.000 0.000 0.686 109 G HA3 -0.113 3.847 3.960 0.000 0.000 0.686 109 G C -0.504 174.503 174.900 0.179 0.000 1.242 109 G CA -1.184 44.093 45.100 0.295 0.000 0.819 109 G HN -0.078 nan 8.290 nan 0.000 0.655 110 T N 1.992 116.612 114.554 0.111 0.000 2.817 110 T HA 0.399 4.749 4.350 0.000 0.000 0.295 110 T C 0.638 175.384 174.700 0.076 0.000 0.958 110 T CA 1.108 63.252 62.100 0.073 0.000 1.157 110 T CB 0.510 69.405 68.868 0.045 0.000 0.898 110 T HN 0.927 nan 8.240 nan 0.000 0.536 111 D N 2.273 122.710 120.400 0.061 0.000 2.882 111 D HA -0.210 4.431 4.640 0.000 0.000 0.229 111 D C 1.282 177.630 176.300 0.081 0.000 1.167 111 D CA 1.686 55.718 54.000 0.053 0.000 0.759 111 D CB -1.525 39.299 40.800 0.040 0.000 1.088 111 D HN 1.179 nan 8.370 nan 0.000 0.425 112 G N -0.447 108.426 108.800 0.122 0.000 2.166 112 G HA2 -0.419 3.541 3.960 0.000 0.000 0.260 112 G HA3 -0.419 3.541 3.960 0.000 0.000 0.260 112 G C 0.409 175.512 174.900 0.338 0.000 0.986 112 G CA 0.639 45.853 45.100 0.190 0.000 0.683 112 G HN 0.545 nan 8.290 nan 0.000 0.527 113 R N 0.656 121.303 120.500 0.244 0.000 2.539 113 R HA 0.373 4.713 4.340 0.000 0.000 0.275 113 R C -2.132 174.193 176.300 0.042 0.000 1.077 113 R CA -1.568 54.637 56.100 0.175 0.000 1.097 113 R CB 0.371 30.708 30.300 0.062 0.000 1.018 113 R HN 0.104 nan 8.270 nan 0.000 0.483 114 P HA -0.010 nan 4.420 nan 0.000 0.268 114 P C -0.882 176.013 177.300 -0.675 0.000 1.208 114 P CA 0.295 62.781 63.100 -1.024 0.000 0.777 114 P CB 0.556 31.948 31.700 -0.512 0.000 0.875 115 R N 1.776 121.734 120.500 -0.904 0.000 2.393 115 R HA 0.593 4.933 4.340 0.000 0.000 0.315 115 R C 0.780 176.867 176.300 -0.356 0.000 0.952 115 R CA -0.335 55.479 56.100 -0.476 0.000 0.842 115 R CB 1.260 31.334 30.300 -0.376 0.000 1.163 115 R HN 0.782 nan 8.270 nan 0.000 0.450 116 G N 1.876 110.563 108.800 -0.188 0.000 2.598 116 G HA2 -0.334 3.626 3.960 0.000 0.000 0.269 116 G HA3 -0.334 3.626 3.960 0.000 0.000 0.269 116 G C -1.050 173.814 174.900 -0.060 0.000 1.289 116 G CA -0.104 44.978 45.100 -0.031 0.000 0.926 116 G HN 0.486 nan 8.290 nan 0.000 0.567 117 Y N 0.293 120.652 120.300 0.099 0.000 2.446 117 Y HA 0.691 5.241 4.550 -0.000 0.000 0.338 117 Y C 1.007 176.951 175.900 0.072 0.000 1.055 117 Y CA 0.096 58.262 58.100 0.110 0.000 1.101 117 Y CB 1.767 40.309 38.460 0.136 0.000 1.221 117 Y HN 0.957 nan 8.280 nan 0.000 0.460 118 A N 1.220 124.014 122.820 -0.043 0.000 2.806 118 A HA 0.366 4.686 4.320 0.000 0.000 0.254 118 A C 1.138 178.727 177.584 0.007 0.000 1.437 118 A CA -0.319 51.513 52.037 -0.341 0.000 0.903 118 A CB 0.305 18.616 19.000 -1.148 0.000 1.609 118 A HN 0.778 nan 8.150 nan 0.000 0.505 119 E N 0.499 120.665 120.200 -0.057 0.000 2.478 119 E HA -0.164 4.186 4.350 0.000 0.000 0.198 119 E C 0.172 176.807 176.600 0.059 0.000 1.046 119 E CA 1.275 57.740 56.400 0.108 0.000 0.870 119 E CB -0.439 29.299 29.700 0.064 0.000 0.818 119 E HN 0.624 nan 8.360 nan 0.000 0.527 120 N N 1.564 120.261 118.700 -0.005 0.000 2.268 120 N HA 0.012 4.753 4.740 0.000 0.000 0.204 120 N C 0.714 176.245 175.510 0.035 0.000 1.124 120 N CA -0.103 52.944 53.050 -0.004 0.000 0.838 120 N CB -0.392 38.072 38.487 -0.038 0.000 0.994 120 N HN 0.177 nan 8.380 nan 0.000 0.489 121 L N -0.983 120.301 121.223 0.100 0.000 3.843 121 L HA -0.242 4.098 4.340 0.000 0.000 0.411 121 L C -0.725 176.299 176.870 0.258 0.000 1.205 121 L CA 0.543 55.475 54.840 0.152 0.000 0.945 121 L CB -1.938 40.135 42.059 0.023 0.000 1.929 121 L HN 0.274 nan 8.230 nan 0.000 0.934 122 L N -1.194 120.156 121.223 0.213 0.000 2.323 122 L HA 0.650 4.990 4.340 0.000 0.000 0.265 122 L C -2.053 174.779 176.870 -0.065 0.000 1.012 122 L CA -2.127 52.806 54.840 0.155 0.000 0.820 122 L CB 1.682 43.756 42.059 0.024 0.000 1.334 122 L HN -0.301 nan 8.230 nan 0.000 0.427 123 P HA -0.133 nan 4.420 nan 0.000 0.263 123 P C -0.961 176.222 177.300 -0.195 0.000 1.175 123 P CA 0.043 62.847 63.100 -0.493 0.000 0.761 123 P CB 0.228 31.689 31.700 -0.398 0.000 0.794 124 W N 2.182 123.313 121.300 -0.282 0.000 2.314 124 W HA -0.055 4.605 4.660 0.001 0.000 0.339 124 W C 1.001 177.462 176.519 -0.097 0.000 1.293 124 W CA 0.712 57.957 57.345 -0.166 0.000 1.288 124 W CB -0.152 29.144 29.460 -0.274 0.000 1.186 124 W HN 0.407 nan 8.180 nan 0.000 0.566 125 D N 2.305 122.827 120.400 0.203 0.000 2.425 125 D HA -0.000 4.640 4.640 0.000 0.000 0.247 125 D C 0.837 177.305 176.300 0.280 0.000 1.147 125 D CA -0.012 54.087 54.000 0.166 0.000 0.879 125 D CB 1.322 42.186 40.800 0.107 0.000 1.179 125 D HN 0.157 nan 8.370 nan 0.000 0.456 126 V N 3.237 123.261 119.914 0.185 0.000 2.343 126 V HA -0.248 3.872 4.120 0.000 0.000 0.247 126 V C 2.266 178.499 176.094 0.230 0.000 1.051 126 V CA 2.188 64.612 62.300 0.206 0.000 1.036 126 V CB -0.657 31.239 31.823 0.121 0.000 0.654 126 V HN 0.735 nan 8.190 nan 0.000 0.451 127 T N -0.522 114.134 114.554 0.170 0.000 2.737 127 T HA -0.161 4.189 4.350 0.000 0.000 0.265 127 T C 2.088 176.884 174.700 0.160 0.000 1.038 127 T CA 1.437 63.617 62.100 0.133 0.000 1.144 127 T CB -0.217 68.705 68.868 0.090 0.000 0.866 127 T HN 0.383 nan 8.240 nan 0.000 0.434 128 R N -0.057 120.572 120.500 0.215 0.000 2.096 128 R HA -0.051 4.289 4.340 0.000 0.000 0.235 128 R C 2.372 178.877 176.300 0.343 0.000 1.127 128 R CA 1.302 57.559 56.100 0.261 0.000 0.968 128 R CB -0.272 30.203 30.300 0.290 0.000 0.861 128 R HN 0.536 nan 8.270 nan 0.000 0.440 129 W N 0.950 122.386 121.300 0.226 0.000 2.355 129 W HA -0.141 4.520 4.660 0.000 0.000 0.309 129 W C 1.777 178.308 176.519 0.021 0.000 1.206 129 W CA 1.603 58.999 57.345 0.086 0.000 1.284 129 W CB -0.307 29.201 29.460 0.080 0.000 1.145 129 W HN 0.202 nan 8.180 nan 0.000 0.502 130 G N 0.417 109.250 108.800 0.056 0.000 2.422 130 G HA2 -0.242 3.719 3.960 0.000 0.000 0.218 130 G HA3 -0.242 3.719 3.960 0.000 0.000 0.218 130 G C 1.652 176.467 174.900 -0.141 0.000 1.146 130 G CA 1.481 46.533 45.100 -0.080 0.000 0.769 130 G HN 0.372 nan 8.290 nan 0.000 0.547 131 A N 0.540 123.319 122.820 -0.067 0.000 1.940 131 A HA 0.048 4.368 4.320 0.000 0.000 0.219 131 A C 2.421 179.909 177.584 -0.160 0.000 1.176 131 A CA 1.260 53.250 52.037 -0.078 0.000 0.631 131 A CB -0.365 18.631 19.000 -0.007 0.000 0.814 131 A HN 0.376 nan 8.150 nan 0.000 0.446 132 L N -1.076 120.003 121.223 -0.239 0.000 2.046 132 L HA -0.205 4.135 4.340 0.000 0.000 0.208 132 L C 3.132 179.783 176.870 -0.364 0.000 1.077 132 L CA 1.156 55.792 54.840 -0.341 0.000 0.747 132 L CB -0.555 41.186 42.059 -0.530 0.000 0.896 132 L HN 0.464 nan 8.230 nan 0.000 0.432 133 A N 0.039 122.587 122.820 -0.454 0.000 1.873 133 A HA -0.197 4.123 4.320 0.000 0.000 0.215 133 A C 2.500 179.804 177.584 -0.468 0.000 1.186 133 A CA 1.891 53.530 52.037 -0.663 0.000 0.616 133 A CB -0.674 17.974 19.000 -0.586 0.000 0.823 133 A HN 0.518 nan 8.150 nan 0.000 0.442 134 S N -0.593 114.931 115.700 -0.294 0.000 2.423 134 S HA 0.054 4.524 4.470 0.000 0.000 0.231 134 S C 1.876 176.380 174.600 -0.160 0.000 1.014 134 S CA 1.154 59.237 58.200 -0.196 0.000 0.965 134 S CB -0.849 62.275 63.200 -0.126 0.000 0.785 134 S HN 0.657 nan 8.310 nan 0.000 0.495 135 G N 0.637 109.336 108.800 -0.170 0.000 2.650 135 G HA2 0.324 4.284 3.960 0.000 0.000 0.214 135 G HA3 0.324 4.284 3.960 0.000 0.000 0.214 135 G C 1.363 176.201 174.900 -0.102 0.000 1.136 135 G CA 0.357 45.389 45.100 -0.114 0.000 0.789 135 G HN 0.723 nan 8.290 nan 0.000 0.536 136 A N 0.079 122.788 122.820 -0.186 0.000 2.167 136 A HA 0.540 4.860 4.320 0.000 0.000 0.214 136 A C 1.986 179.676 177.584 0.176 0.000 1.151 136 A CA 1.319 53.303 52.037 -0.088 0.000 0.735 136 A CB -0.349 18.427 19.000 -0.374 0.000 0.802 136 A HN 1.592 nan 8.150 nan 0.000 0.467 137 A N -1.188 121.665 122.820 0.055 0.000 2.791 137 A HA -0.172 4.148 4.320 0.000 0.000 0.292 137 A C 0.989 178.721 177.584 0.247 0.000 1.487 137 A CA 1.003 53.125 52.037 0.141 0.000 0.760 137 A CB -2.397 16.694 19.000 0.152 0.000 1.031 137 A HN 0.577 nan 8.150 nan 0.000 0.503 138 L N -0.108 121.140 121.223 0.041 0.000 2.362 138 L HA -0.131 4.209 4.340 0.000 0.000 0.219 138 L C 2.426 179.277 176.870 -0.031 0.000 1.134 138 L CA 1.341 56.138 54.840 -0.070 0.000 0.807 138 L CB -0.441 41.476 42.059 -0.237 0.000 0.927 138 L HN 0.856 nan 8.230 nan 0.000 0.447 139 D N 0.486 120.885 120.400 -0.002 0.000 2.310 139 D HA -0.184 4.456 4.640 0.000 0.000 0.212 139 D C 1.672 178.004 176.300 0.054 0.000 0.965 139 D CA 0.948 54.952 54.000 0.007 0.000 0.879 139 D CB -0.064 40.732 40.800 -0.007 0.000 0.921 139 D HN 0.380 nan 8.370 nan 0.000 0.510 140 L N -0.758 120.540 121.223 0.126 0.000 2.667 140 L HA 0.194 4.534 4.340 0.000 0.000 0.232 140 L C 0.258 177.253 176.870 0.208 0.000 1.138 140 L CA -0.711 54.227 54.840 0.164 0.000 0.921 140 L CB -0.261 41.909 42.059 0.184 0.000 1.180 140 L HN -0.083 nan 8.230 nan 0.000 0.487 141 Y N 4.368 124.644 120.300 -0.041 0.000 2.425 141 Y HA 0.222 4.772 4.550 0.000 0.000 0.331 141 Y C -1.871 173.966 175.900 -0.106 0.000 1.157 141 Y CA -2.280 55.660 58.100 -0.265 0.000 1.372 141 Y CB 0.527 38.632 38.460 -0.590 0.000 1.253 141 Y HN -0.067 nan 8.280 nan 0.000 0.536 142 P HA 0.126 nan 4.420 nan 0.000 0.293 142 P C -0.254 176.971 177.300 -0.126 0.000 1.313 142 P CA -0.322 62.312 63.100 -0.776 0.000 0.787 142 P CB 1.570 32.796 31.700 -0.791 0.000 0.910 143 S N 1.905 117.718 115.700 0.189 0.000 2.528 143 S HA 0.015 4.485 4.470 0.000 0.000 0.219 143 S C 0.652 175.286 174.600 0.057 0.000 0.985 143 S CA 0.050 58.315 58.200 0.108 0.000 0.914 143 S CB -0.161 63.077 63.200 0.063 0.000 0.776 143 S HN 0.431 nan 8.310 nan 0.000 0.526 144 Q N 0.381 120.207 119.800 0.043 0.000 2.387 144 Q HA 0.760 5.101 4.340 0.000 0.000 0.273 144 Q C -1.373 174.645 176.000 0.030 0.000 1.089 144 Q CA -0.602 55.247 55.803 0.076 0.000 0.824 144 Q CB 2.124 30.888 28.738 0.044 0.000 1.367 144 Q HN 0.283 nan 8.270 nan 0.000 0.443 145 A N 2.329 125.192 122.820 0.071 0.000 2.872 145 A HA 0.594 4.914 4.320 0.000 0.000 0.305 145 A C -1.358 176.170 177.584 -0.094 0.000 1.171 145 A CA -0.720 51.322 52.037 0.008 0.000 0.782 145 A CB 0.473 19.604 19.000 0.219 0.000 1.329 145 A HN 0.635 nan 8.150 nan 0.000 0.432 146 W N 0.435 121.324 121.300 -0.684 0.000 3.042 146 W HA 0.708 5.368 4.660 0.000 0.000 0.342 146 W C -1.487 174.613 176.519 -0.698 0.000 1.240 146 W CA -1.083 55.944 57.345 -0.531 0.000 1.166 146 W CB 0.661 29.942 29.460 -0.298 0.000 1.469 146 W HN 0.310 nan 8.180 nan 0.000 0.579 147 K N 0.745 121.103 120.400 -0.071 0.000 2.164 147 K HA 0.737 5.057 4.320 0.000 0.000 0.258 147 K C 0.167 176.821 176.600 0.090 0.000 0.951 147 K CA -0.304 55.923 56.287 -0.100 0.000 0.844 147 K CB 2.149 34.557 32.500 -0.152 0.000 1.099 147 K HN 0.703 nan 8.250 nan 0.000 0.435 148 G N 1.258 110.128 108.800 0.117 0.000 2.766 148 G HA2 0.734 4.694 3.960 0.000 0.000 0.288 148 G HA3 0.734 4.694 3.960 0.000 0.000 0.288 148 G C -1.705 173.367 174.900 0.286 0.000 1.408 148 G CA -0.600 44.599 45.100 0.166 0.000 0.852 148 G HN 0.551 nan 8.290 nan 0.000 0.487 149 I N -0.180 120.484 120.570 0.157 0.000 2.722 149 I HA 0.483 4.653 4.170 0.000 0.000 0.295 149 I C -0.799 175.363 176.117 0.075 0.000 1.161 149 I CA -0.972 60.420 61.300 0.153 0.000 1.032 149 I CB 2.324 40.435 38.000 0.185 0.000 1.244 149 I HN 0.297 nan 8.210 nan 0.000 0.421 150 V N 7.426 127.381 119.914 0.068 0.000 2.470 150 V HA 0.053 4.173 4.120 0.000 0.000 0.276 150 V C 1.021 177.173 176.094 0.098 0.000 1.040 150 V CA 0.036 62.378 62.300 0.071 0.000 1.008 150 V CB 1.135 33.008 31.823 0.083 0.000 0.990 150 V HN 0.671 nan 8.190 nan 0.000 0.477 151 V N 1.734 121.690 119.914 0.070 0.000 3.471 151 V HA 0.313 4.433 4.120 0.000 0.000 0.258 151 V C 0.730 176.857 176.094 0.056 0.000 1.192 151 V CA 0.735 63.074 62.300 0.065 0.000 1.116 151 V CB 0.546 32.388 31.823 0.032 0.000 0.792 151 V HN 0.681 nan 8.190 nan 0.000 0.459 152 S N 0.651 116.389 115.700 0.063 0.000 2.546 152 S HA 0.480 4.950 4.470 0.000 0.000 0.274 152 S C -0.852 173.812 174.600 0.107 0.000 1.121 152 S CA -0.736 57.499 58.200 0.058 0.000 0.887 152 S CB 1.357 64.581 63.200 0.040 0.000 1.094 152 S HN 0.452 nan 8.310 nan 0.000 0.474 153 N N 2.400 121.172 118.700 0.121 0.000 2.357 153 N HA 0.164 4.904 4.740 0.000 0.000 0.257 153 N C -0.131 175.511 175.510 0.220 0.000 1.250 153 N CA 0.482 53.680 53.050 0.248 0.000 0.862 153 N CB 0.998 39.639 38.487 0.257 0.000 1.066 153 N HN 0.514 nan 8.380 nan 0.000 0.468 154 S N -0.086 115.759 115.700 0.241 0.000 2.998 154 S HA 0.884 5.354 4.470 0.000 0.000 0.321 154 S C -1.696 172.999 174.600 0.159 0.000 1.171 154 S CA -0.433 57.861 58.200 0.156 0.000 0.882 154 S CB 1.244 64.497 63.200 0.090 0.000 1.301 154 S HN 0.679 nan 8.310 nan 0.000 0.629 155 A N 0.743 123.634 122.820 0.118 0.000 2.574 155 A HA 0.713 5.033 4.320 0.000 0.000 0.297 155 A C -1.859 175.793 177.584 0.113 0.000 1.062 155 A CA -0.592 51.513 52.037 0.113 0.000 0.686 155 A CB 0.904 19.985 19.000 0.135 0.000 1.285 155 A HN 0.670 nan 8.150 nan 0.000 0.403 156 L N 2.678 123.943 121.223 0.070 0.000 2.275 156 L HA 0.537 4.877 4.340 0.000 0.000 0.288 156 L C 0.030 176.970 176.870 0.116 0.000 1.046 156 L CA -0.741 54.131 54.840 0.053 0.000 0.805 156 L CB 0.964 42.986 42.059 -0.061 0.000 1.193 156 L HN 0.645 nan 8.230 nan 0.000 0.426 157 R N 2.341 122.958 120.500 0.196 0.000 2.711 157 R HA 0.262 4.602 4.340 0.000 0.000 0.284 157 R C 0.554 176.950 176.300 0.159 0.000 0.968 157 R CA -0.779 55.429 56.100 0.180 0.000 0.924 157 R CB 1.708 32.120 30.300 0.185 0.000 1.162 157 R HN 0.529 nan 8.270 nan 0.000 0.465 158 E N 0.655 120.895 120.200 0.066 0.000 2.153 158 E HA -0.058 4.292 4.350 0.000 0.000 0.194 158 E C 0.876 177.364 176.600 -0.187 0.000 0.988 158 E CA 1.260 57.664 56.400 0.006 0.000 0.811 158 E CB 0.188 29.899 29.700 0.018 0.000 0.746 158 E HN 0.433 nan 8.360 nan 0.000 0.466 159 V N -2.647 116.908 119.914 -0.598 0.000 3.114 159 V HA 0.402 4.522 4.120 0.000 0.000 0.308 159 V C -2.778 172.602 176.094 -1.190 0.000 1.168 159 V CA -2.438 59.148 62.300 -1.191 0.000 1.015 159 V CB 2.249 33.100 31.823 -1.620 0.000 1.050 159 V HN -0.229 nan 8.190 nan 0.000 0.433 160 P HA 0.299 nan 4.420 nan 0.000 0.231 160 P C -0.282 175.866 177.300 -1.920 0.000 1.811 160 P CA 0.499 62.428 63.100 -1.952 0.000 1.051 160 P CB 0.009 30.634 31.700 -1.792 0.000 1.951 161 T N 1.114 114.909 114.554 -1.264 0.000 2.932 161 T HA 0.348 4.699 4.350 0.000 0.000 0.318 161 T C 0.545 175.284 174.700 0.065 0.000 1.265 161 T CA -0.544 61.321 62.100 -0.393 0.000 1.036 161 T CB 0.999 69.821 68.868 -0.076 0.000 1.209 161 T HN -0.019 nan 8.240 nan 0.000 0.484 162 L N 2.053 123.498 121.223 0.370 0.000 2.592 162 L HA 0.348 4.689 4.340 0.000 0.000 0.227 162 L C 1.359 178.399 176.870 0.282 0.000 1.127 162 L CA -0.018 55.034 54.840 0.353 0.000 0.884 162 L CB -0.047 42.220 42.059 0.348 0.000 1.065 162 L HN 0.373 nan 8.230 nan 0.000 0.457 163 R N 1.249 121.941 120.500 0.320 0.000 2.582 163 R HA 0.201 4.541 4.340 0.000 0.000 0.271 163 R C -2.115 174.428 176.300 0.405 0.000 1.078 163 R CA -1.416 54.877 56.100 0.322 0.000 1.127 163 R CB 0.223 30.722 30.300 0.331 0.000 1.038 163 R HN -0.091 nan 8.270 nan 0.000 0.500 167 T N -0.977 113.661 114.554 0.139 0.000 2.904 167 T HA 0.416 4.766 4.350 0.000 0.000 0.267 167 T C 0.656 175.423 174.700 0.112 0.000 1.059 167 T CA 0.996 63.158 62.100 0.103 0.000 1.137 167 T CB 0.141 69.014 68.868 0.008 0.000 0.879 167 T HN 1.276 nan 8.240 nan 0.000 0.467 168 A N 1.293 124.099 122.820 -0.024 0.000 2.771 168 A HA 0.623 4.944 4.320 0.000 0.000 0.301 168 A C -2.376 175.058 177.584 -0.250 0.000 1.194 168 A CA -1.036 50.883 52.037 -0.197 0.000 0.837 168 A CB 0.874 19.813 19.000 -0.102 0.000 1.438 168 A HN 0.024 nan 8.150 nan 0.000 0.436 169 P HA -0.210 nan 4.420 nan 0.000 0.217 169 P C 1.661 178.827 177.300 -0.224 0.000 1.148 169 P CA 2.540 65.453 63.100 -0.311 0.000 0.834 169 P CB 0.140 31.616 31.700 -0.374 0.000 0.783 170 T N -4.921 109.502 114.554 -0.218 0.000 3.129 170 T HA 0.139 4.489 4.350 0.000 0.000 0.251 170 T C 0.730 175.370 174.700 -0.100 0.000 1.117 170 T CA 0.014 62.032 62.100 -0.137 0.000 1.034 170 T CB -0.225 68.572 68.868 -0.119 0.000 0.968 170 T HN 0.033 nan 8.240 nan 0.000 0.526 171 R N 0.867 121.303 120.500 -0.107 0.000 2.589 171 R HA 0.706 5.046 4.340 0.000 0.000 0.293 171 R C -0.231 176.021 176.300 -0.080 0.000 0.963 171 R CA -0.815 55.234 56.100 -0.085 0.000 0.905 171 R CB 1.407 31.655 30.300 -0.087 0.000 1.144 171 R HN 0.261 nan 8.270 nan 0.000 0.459 172 A N 1.321 124.099 122.820 -0.070 0.000 2.573 172 A HA 0.290 4.610 4.320 0.000 0.000 0.250 172 A C 1.305 178.817 177.584 -0.121 0.000 1.049 172 A CA 1.129 53.130 52.037 -0.059 0.000 0.767 172 A CB -0.709 18.244 19.000 -0.079 0.000 0.965 172 A HN 1.004 nan 8.150 nan 0.000 0.514 173 G N 1.669 110.397 108.800 -0.119 0.000 2.168 173 G HA2 -0.292 3.668 3.960 0.000 0.000 0.263 173 G HA3 -0.292 3.668 3.960 0.000 0.000 0.263 173 G C 0.500 175.038 174.900 -0.603 0.000 0.977 173 G CA 0.891 45.700 45.100 -0.485 0.000 0.659 173 G HN 0.887 nan 8.290 nan 0.000 0.533 174 Q N -0.805 118.843 119.800 -0.254 0.000 2.140 174 Q HA 0.357 4.697 4.340 0.000 0.000 0.227 174 Q C 1.456 177.433 176.000 -0.037 0.000 0.798 174 Q CA 0.308 56.004 55.803 -0.179 0.000 0.987 174 Q CB 1.343 29.994 28.738 -0.146 0.000 1.161 174 Q HN 0.515 nan 8.270 nan 0.000 0.480 175 G N -0.109 108.674 108.800 -0.028 0.000 2.857 175 G HA2 0.180 4.140 3.960 0.000 0.000 0.217 175 G HA3 0.180 4.140 3.960 0.000 0.000 0.217 175 G C -1.210 173.563 174.900 -0.213 0.000 1.357 175 G CA -0.529 44.482 45.100 -0.148 0.000 1.033 175 G HN 0.155 nan 8.290 nan 0.000 0.571 176 Y N 1.908 121.751 120.300 -0.760 0.000 2.712 176 Y HA 0.277 4.827 4.550 0.001 0.000 0.333 176 Y C -1.240 174.498 175.900 -0.269 0.000 1.225 176 Y CA -0.991 56.755 58.100 -0.590 0.000 1.499 176 Y CB 1.203 39.331 38.460 -0.552 0.000 1.288 176 Y HN 0.204 nan 8.280 nan 0.000 0.575 177 P HA 0.130 nan 4.420 nan 0.000 0.262 177 P C -1.058 175.844 177.300 -0.662 0.000 1.651 177 P CA 0.046 62.397 63.100 -1.250 0.000 1.119 177 P CB -0.442 30.475 31.700 -1.305 0.000 1.552 178 F N 1.224 121.042 119.950 -0.220 0.000 2.626 178 F HA 0.207 4.734 4.527 0.000 0.000 0.353 178 F C 1.201 176.984 175.800 -0.028 0.000 1.230 178 F CA -0.495 57.304 58.000 -0.334 0.000 1.298 178 F CB -0.412 38.209 39.000 -0.632 0.000 1.670 178 F HN -0.048 nan 8.300 nan 0.000 0.633 182 Q N 2.298 122.270 119.800 0.288 0.000 2.361 182 Q HA 0.348 4.688 4.340 0.000 0.000 0.250 182 Q C 1.184 177.250 176.000 0.110 0.000 1.023 182 Q CA 0.306 56.221 55.803 0.187 0.000 0.915 182 Q CB 0.727 29.566 28.738 0.168 0.000 1.238 182 Q HN 0.263 nan 8.270 nan 0.000 0.451 183 R N 1.724 122.270 120.500 0.076 0.000 2.062 183 R HA 0.116 4.456 4.340 0.000 0.000 0.226 183 R C 0.210 176.467 176.300 -0.071 0.000 1.125 183 R CA 1.234 57.342 56.100 0.012 0.000 0.966 183 R CB 0.363 30.680 30.300 0.028 0.000 0.861 183 R HN 0.591 nan 8.270 nan 0.000 0.433 184 T N -1.405 113.125 114.554 -0.041 0.000 2.907 184 T HA 0.455 4.805 4.350 0.000 0.000 0.344 184 T C -1.757 172.923 174.700 -0.034 0.000 1.675 184 T CA -0.445 61.614 62.100 -0.069 0.000 1.076 184 T CB 1.364 70.243 68.868 0.018 0.000 1.483 184 T HN 0.232 nan 8.240 nan 0.000 0.487 185 A N 2.109 124.866 122.820 -0.105 0.000 2.366 185 A HA 0.692 5.012 4.320 0.000 0.000 0.249 185 A C -0.306 177.234 177.584 -0.073 0.000 1.084 185 A CA -0.285 51.702 52.037 -0.084 0.000 0.794 185 A CB 0.309 19.201 19.000 -0.180 0.000 1.034 185 A HN 0.940 nan 8.150 nan 0.000 0.491 186 V N 1.139 121.091 119.914 0.064 0.000 2.577 186 V HA 0.260 4.380 4.120 0.000 0.000 0.303 186 V C -0.310 176.004 176.094 0.367 0.000 1.042 186 V CA -0.581 61.817 62.300 0.164 0.000 0.872 186 V CB 1.126 33.022 31.823 0.122 0.000 0.998 186 V HN 1.024 nan 8.190 nan 0.000 0.423 190 T N 3.908 118.591 114.554 0.214 0.000 2.814 190 T HA 0.452 4.802 4.350 0.000 0.000 0.297 190 T C -2.511 172.001 174.700 -0.313 0.000 0.956 190 T CA -0.695 61.365 62.100 -0.066 0.000 1.123 190 T CB 1.760 70.674 68.868 0.078 0.000 0.902 190 T HN -0.059 nan 8.240 nan 0.000 0.528 191 P HA 0.217 nan 4.420 nan 0.000 0.268 191 P C -0.681 176.367 177.300 -0.420 0.000 1.204 191 P CA -0.335 62.304 63.100 -0.768 0.000 0.768 191 P CB 0.474 31.215 31.700 -1.598 0.000 0.842 192 V N 0.764 120.622 119.914 -0.093 0.000 2.962 192 V HA 0.650 4.770 4.120 0.000 0.000 0.313 192 V C -1.083 175.048 176.094 0.063 0.000 1.099 192 V CA -1.082 61.167 62.300 -0.086 0.000 0.971 192 V CB 2.151 33.883 31.823 -0.152 0.000 1.028 192 V HN 0.286 nan 8.190 nan 0.000 0.430 193 F N 2.428 122.302 119.950 -0.127 0.000 2.458 193 F HA 0.792 5.320 4.527 0.000 0.000 0.336 193 F C -0.324 175.298 175.800 -0.296 0.000 1.114 193 F CA -0.697 57.220 58.000 -0.139 0.000 0.987 193 F CB 1.872 40.825 39.000 -0.079 0.000 1.130 193 F HN 0.488 nan 8.300 nan 0.000 0.458 194 V N 6.204 125.555 119.914 -0.939 0.000 2.370 194 V HA 0.402 4.522 4.120 0.000 0.000 0.279 194 V C 0.658 176.387 176.094 -0.607 0.000 1.029 194 V CA 0.131 61.901 62.300 -0.885 0.000 0.870 194 V CB 0.911 31.681 31.823 -1.754 0.000 0.984 194 V HN 1.009 nan 8.190 nan 0.000 0.451 195 G N 2.747 111.449 108.800 -0.163 0.000 2.944 195 G HA2 0.258 4.218 3.960 0.000 0.000 0.220 195 G HA3 0.258 4.218 3.960 0.000 0.000 0.220 195 G C 0.081 174.959 174.900 -0.036 0.000 1.100 195 G CA 0.184 45.268 45.100 -0.028 0.000 0.780 195 G HN 0.682 nan 8.290 nan 0.000 0.539 196 H N -1.377 117.635 119.070 -0.097 0.000 2.967 196 H HA 0.669 5.225 4.556 0.000 0.000 0.318 196 H C -1.350 174.052 175.328 0.124 0.000 1.375 196 H CA -0.020 56.028 56.048 -0.000 0.000 1.132 196 H CB 1.629 31.428 29.762 0.061 0.000 1.848 196 H HN 0.263 nan 8.280 nan 0.000 0.524 197 A N 0.937 123.590 122.820 -0.279 0.000 2.572 197 A HA 0.579 4.899 4.320 0.000 0.000 0.295 197 A C -0.397 177.195 177.584 0.013 0.000 1.072 197 A CA -0.272 51.789 52.037 0.039 0.000 0.691 197 A CB 0.756 19.797 19.000 0.068 0.000 1.291 197 A HN 0.885 nan 8.150 nan 0.000 0.404 198 T N -0.415 114.315 114.554 0.294 0.000 2.795 198 T HA 0.438 4.788 4.350 0.000 0.000 0.314 198 T C 1.492 176.239 174.700 0.079 0.000 1.069 198 T CA 0.213 62.428 62.100 0.191 0.000 1.071 198 T CB 0.834 69.809 68.868 0.178 0.000 0.988 198 T HN 1.717 nan 8.240 nan 0.000 0.543 199 A N 1.520 124.368 122.820 0.047 0.000 1.940 199 A HA -0.121 4.199 4.320 0.000 0.000 0.219 199 A C 1.902 179.508 177.584 0.038 0.000 1.176 199 A CA 1.797 53.850 52.037 0.026 0.000 0.631 199 A CB -0.968 18.041 19.000 0.015 0.000 0.814 199 A HN 0.998 nan 8.150 nan 0.000 0.446 200 D N -2.249 118.185 120.400 0.058 0.000 2.340 200 D HA 0.014 4.654 4.640 0.000 0.000 0.220 200 D C 0.856 177.204 176.300 0.080 0.000 1.039 200 D CA 0.263 54.302 54.000 0.064 0.000 0.866 200 D CB -0.402 40.440 40.800 0.070 0.000 0.913 200 D HN 0.518 nan 8.370 nan 0.000 0.523 201 R N -1.566 118.994 120.500 0.099 0.000 3.922 201 R HA -0.220 4.120 4.340 0.000 0.000 0.447 201 R C 1.280 177.655 176.300 0.125 0.000 1.035 201 R CA 0.843 57.007 56.100 0.107 0.000 1.289 201 R CB -2.183 28.156 30.300 0.065 0.000 1.906 201 R HN 0.323 nan 8.270 nan 0.000 0.540 202 A N -0.521 122.393 122.820 0.157 0.000 2.067 202 A HA 0.047 4.367 4.320 0.000 0.000 0.217 202 A C 0.257 177.847 177.584 0.011 0.000 1.156 202 A CA 0.708 52.801 52.037 0.093 0.000 0.683 202 A CB 0.008 19.094 19.000 0.143 0.000 0.808 202 A HN 0.340 nan 8.150 nan 0.000 0.455 203 W N -0.916 120.468 121.300 0.139 0.000 2.819 203 W HA 0.659 5.320 4.660 0.000 0.000 0.337 203 W C -0.682 176.030 176.519 0.322 0.000 1.077 203 W CA -0.539 56.942 57.345 0.227 0.000 1.226 203 W CB 1.136 30.738 29.460 0.237 0.000 1.419 203 W HN -0.093 nan 8.180 nan 0.000 0.502 204 L N 2.393 123.918 121.223 0.504 0.000 2.330 204 L HA 0.475 4.815 4.340 0.000 0.000 0.271 204 L C -1.096 175.943 176.870 0.282 0.000 1.013 204 L CA -1.430 53.597 54.840 0.311 0.000 0.816 204 L CB 1.506 43.608 42.059 0.071 0.000 1.287 204 L HN 0.343 nan 8.230 nan 0.000 0.435 205 Y N 2.647 122.889 120.300 -0.097 0.000 2.335 205 Y HA 0.563 5.113 4.550 0.000 0.000 0.339 205 Y C -0.322 175.437 175.900 -0.236 0.000 0.987 205 Y CA -0.568 57.280 58.100 -0.420 0.000 1.140 205 Y CB 1.375 39.397 38.460 -0.730 0.000 1.173 205 Y HN 0.290 nan 8.280 nan 0.000 0.486 206 V N 2.508 122.093 119.914 -0.549 0.000 3.102 206 V HA 0.654 4.774 4.120 0.000 0.000 0.312 206 V C -1.360 174.510 176.094 -0.373 0.000 1.135 206 V CA -1.049 61.044 62.300 -0.345 0.000 1.022 206 V CB 2.072 33.715 31.823 -0.300 0.000 1.056 206 V HN 0.762 nan 8.190 nan 0.000 0.436 207 E N 1.580 121.658 120.200 -0.204 0.000 2.191 207 E HA 0.614 4.964 4.350 0.000 0.000 0.263 207 E C -0.198 176.256 176.600 -0.243 0.000 0.881 207 E CA -0.395 55.886 56.400 -0.199 0.000 0.757 207 E CB 1.848 31.502 29.700 -0.078 0.000 1.147 207 E HN 1.139 nan 8.360 nan 0.000 0.414 208 T N 0.644 114.968 114.554 -0.383 0.000 2.849 208 T HA 0.491 4.842 4.350 0.000 0.000 0.276 208 T C 1.323 175.779 174.700 -0.408 0.000 0.971 208 T CA -0.034 61.771 62.100 -0.492 0.000 0.949 208 T CB 1.431 69.776 68.868 -0.871 0.000 1.093 208 T HN 0.422 nan 8.240 nan 0.000 0.545 209 A N 0.379 123.003 122.820 -0.328 0.000 1.978 209 A HA 0.062 4.382 4.320 0.000 0.000 0.220 209 A C 1.633 179.261 177.584 0.073 0.000 1.170 209 A CA 1.692 53.675 52.037 -0.091 0.000 0.636 209 A CB -1.109 17.933 19.000 0.069 0.000 0.810 209 A HN 1.005 nan 8.150 nan 0.000 0.448 210 F N -4.006 115.984 119.950 0.066 0.000 2.706 210 F HA 0.750 5.277 4.527 0.000 0.000 0.313 210 F C 0.292 176.073 175.800 -0.031 0.000 1.096 210 F CA -0.462 57.572 58.000 0.056 0.000 1.219 210 F CB -0.096 38.898 39.000 -0.009 0.000 1.051 210 F HN 0.303 nan 8.300 nan 0.000 0.568 211 A N 0.544 123.152 122.820 -0.354 0.000 2.583 211 A HA 0.833 5.153 4.320 0.000 0.000 0.292 211 A C -1.627 175.769 177.584 -0.313 0.000 1.045 211 A CA -0.374 51.521 52.037 -0.237 0.000 0.672 211 A CB 0.404 19.316 19.000 -0.146 0.000 1.283 211 A HN 0.857 nan 8.150 nan 0.000 0.419 212 A N -0.531 122.154 122.820 -0.225 0.000 2.479 212 A HA 1.086 5.406 4.320 0.000 0.000 0.296 212 A C 0.184 177.528 177.584 -0.399 0.000 1.121 212 A CA -0.006 51.838 52.037 -0.321 0.000 0.743 212 A CB 1.540 20.433 19.000 -0.179 0.000 1.323 212 A HN 2.837 nan 8.150 nan 0.000 0.415 213 G N -1.464 106.833 108.800 -0.839 0.000 2.327 213 G HA2 0.403 4.363 3.960 0.000 0.000 0.291 213 G HA3 0.403 4.363 3.960 0.000 0.000 0.291 213 G C -1.378 173.043 174.900 -0.799 0.000 1.290 213 G CA -0.732 43.923 45.100 -0.741 0.000 0.857 213 G HN 0.832 nan 8.290 nan 0.000 0.520 217 A N 1.299 123.983 122.820 -0.227 0.000 1.940 217 A HA 0.088 4.408 4.320 0.000 0.000 0.219 217 A C 1.842 179.407 177.584 -0.032 0.000 1.176 217 A CA 2.196 54.208 52.037 -0.042 0.000 0.631 217 A CB -0.849 18.172 19.000 0.034 0.000 0.814 217 A HN 0.687 nan 8.150 nan 0.000 0.446 218 A N -0.559 122.212 122.820 -0.082 0.000 2.168 218 A HA -0.040 4.280 4.320 0.000 0.000 0.215 218 A C 1.271 178.832 177.584 -0.038 0.000 1.152 218 A CA 1.394 53.400 52.037 -0.052 0.000 0.716 218 A CB -0.335 18.629 19.000 -0.061 0.000 0.794 218 A HN 0.416 nan 8.150 nan 0.000 0.465 219 D N -0.720 119.651 120.400 -0.047 0.000 2.340 219 D HA 0.148 4.788 4.640 0.000 0.000 0.220 219 D C -0.114 176.190 176.300 0.006 0.000 1.039 219 D CA 0.505 54.494 54.000 -0.018 0.000 0.866 219 D CB 0.417 41.202 40.800 -0.024 0.000 0.913 219 D HN 0.166 nan 8.370 nan 0.000 0.523 220 V N 0.797 120.723 119.914 0.020 0.000 2.540 220 V HA 0.663 4.783 4.120 0.000 0.000 0.302 220 V C -0.112 176.035 176.094 0.089 0.000 1.035 220 V CA -1.128 61.205 62.300 0.055 0.000 0.873 220 V CB 1.811 33.665 31.823 0.051 0.000 0.992 220 V HN 0.025 nan 8.190 nan 0.000 0.428 221 A N 4.660 127.514 122.820 0.055 0.000 2.317 221 A HA 0.747 5.067 4.320 0.000 0.000 0.327 221 A C -0.040 177.563 177.584 0.032 0.000 1.178 221 A CA -0.733 51.300 52.037 -0.007 0.000 0.817 221 A CB 0.818 19.755 19.000 -0.104 0.000 1.189 221 A HN 0.857 nan 8.150 nan 0.000 0.489 222 R N 1.387 121.877 120.500 -0.017 0.000 2.491 222 R HA 0.428 4.768 4.340 0.000 0.000 0.283 222 R C -0.476 175.701 176.300 -0.206 0.000 1.072 222 R CA -0.014 56.065 56.100 -0.035 0.000 1.048 222 R CB 0.388 30.477 30.300 -0.352 0.000 0.983 222 R HN 0.743 nan 8.270 nan 0.000 0.450 223 V N 1.177 120.951 119.914 -0.234 0.000 2.628 223 V HA 0.514 4.634 4.120 0.000 0.000 0.306 223 V C -0.747 175.177 176.094 -0.285 0.000 1.045 223 V CA -1.069 60.961 62.300 -0.451 0.000 0.905 223 V CB 1.799 33.234 31.823 -0.646 0.000 0.997 223 V HN 0.921 nan 8.190 nan 0.000 0.436 224 D N 1.405 121.694 120.400 -0.184 0.000 2.494 224 D HA 0.384 5.024 4.640 0.000 0.000 0.259 224 D C 0.428 176.679 176.300 -0.082 0.000 1.109 224 D CA -0.606 53.325 54.000 -0.115 0.000 1.040 224 D CB 0.914 41.667 40.800 -0.078 0.000 1.175 224 D HN 0.384 nan 8.370 nan 0.000 0.584 225 D N -0.161 120.201 120.400 -0.064 0.000 2.104 225 D HA -0.155 4.485 4.640 0.000 0.000 0.194 225 D C 1.970 178.263 176.300 -0.011 0.000 0.994 225 D CA 2.301 56.273 54.000 -0.047 0.000 0.830 225 D CB -0.596 40.187 40.800 -0.027 0.000 0.959 225 D HN 0.553 nan 8.370 nan 0.000 0.452 226 A N 0.707 123.534 122.820 0.011 0.000 1.892 226 A HA -0.159 4.161 4.320 0.000 0.000 0.218 226 A C 1.297 178.917 177.584 0.060 0.000 1.188 226 A CA 0.702 52.756 52.037 0.029 0.000 0.631 226 A CB -0.836 18.181 19.000 0.029 0.000 0.822 226 A HN 0.221 nan 8.150 nan 0.000 0.447 230 R N 0.280 120.766 120.500 -0.023 0.000 2.081 230 R HA 0.004 4.344 4.340 0.000 0.000 0.235 230 R C 2.101 178.372 176.300 -0.048 0.000 1.131 230 R CA 1.681 57.749 56.100 -0.054 0.000 0.960 230 R CB -0.362 29.881 30.300 -0.095 0.000 0.856 230 R HN 0.417 nan 8.270 nan 0.000 0.436 231 Y N 1.762 121.953 120.300 -0.182 0.000 2.163 231 Y HA -0.167 4.383 4.550 0.000 0.000 0.288 231 Y C 1.942 177.870 175.900 0.047 0.000 1.136 231 Y CA 1.583 59.634 58.100 -0.081 0.000 1.147 231 Y CB 0.176 38.618 38.460 -0.030 0.000 0.987 231 Y HN 0.043 nan 8.280 nan 0.000 0.509 232 E N -0.101 120.190 120.200 0.151 0.000 2.358 232 E HA -0.053 4.297 4.350 0.000 0.000 0.195 232 E C 0.794 177.343 176.600 -0.085 0.000 1.010 232 E CA 0.514 56.829 56.400 -0.142 0.000 0.856 232 E CB -0.092 29.423 29.700 -0.309 0.000 0.795 232 E HN 0.333 nan 8.360 nan 0.000 0.504 233 S N 0.172 115.847 115.700 -0.041 0.000 2.592 233 S HA 0.444 4.914 4.470 0.000 0.000 0.271 233 S C 0.694 175.272 174.600 -0.036 0.000 1.326 233 S CA -0.117 58.063 58.200 -0.032 0.000 1.024 233 S CB 1.300 64.484 63.200 -0.025 0.000 0.921 233 S HN 0.313 nan 8.310 nan 0.000 0.527 234 G N 2.082 110.871 108.800 -0.019 0.000 2.877 234 G HA2 -0.125 3.835 3.960 0.000 0.000 0.279 234 G HA3 -0.125 3.835 3.960 0.000 0.000 0.279 234 G C -0.231 174.662 174.900 -0.011 0.000 1.431 234 G CA -0.338 44.752 45.100 -0.018 0.000 0.883 234 G HN 1.405 nan 8.290 nan 0.000 0.547 235 S N -0.595 115.098 115.700 -0.012 0.000 2.601 235 S HA 0.641 5.111 4.470 0.000 0.000 0.271 235 S C 0.612 175.206 174.600 -0.009 0.000 1.305 235 S CA -0.504 57.695 58.200 -0.000 0.000 1.022 235 S CB 1.233 64.430 63.200 -0.005 0.000 0.940 235 S HN 0.638 nan 8.310 nan 0.000 0.525 236 L N 1.630 122.856 121.223 0.005 0.000 2.334 236 L HA 0.706 5.046 4.340 0.000 0.000 0.275 236 L C 0.213 177.052 176.870 -0.052 0.000 1.036 236 L CA -0.739 54.098 54.840 -0.006 0.000 0.807 236 L CB 1.300 43.380 42.059 0.036 0.000 1.231 236 L HN 0.715 nan 8.230 nan 0.000 0.438 237 A N 1.966 124.750 122.820 -0.061 0.000 2.325 237 A HA 0.850 5.170 4.320 0.000 0.000 0.333 237 A C -0.480 177.034 177.584 -0.116 0.000 1.155 237 A CA -0.511 51.477 52.037 -0.082 0.000 0.814 237 A CB 1.461 20.426 19.000 -0.057 0.000 1.206 237 A HN 0.735 nan 8.150 nan 0.000 0.482 238 A N 2.379 125.105 122.820 -0.155 0.000 2.292 238 A HA 0.622 4.942 4.320 0.000 0.000 0.319 238 A C -0.058 177.449 177.584 -0.128 0.000 1.206 238 A CA -0.530 51.396 52.037 -0.184 0.000 0.835 238 A CB 0.161 18.994 19.000 -0.278 0.000 1.164 238 A HN 0.671 nan 8.150 nan 0.000 0.505 239 I N 2.989 123.504 120.570 -0.092 0.000 2.588 239 I HA 0.038 4.208 4.170 0.000 0.000 0.283 239 I C 0.712 176.785 176.117 -0.073 0.000 1.119 239 I CA 0.400 61.658 61.300 -0.069 0.000 1.419 239 I CB 0.819 38.785 38.000 -0.057 0.000 1.394 239 I HN 0.673 nan 8.210 nan 0.000 0.562 240 L N 5.699 126.884 121.223 -0.062 0.000 2.766 240 L HA 0.275 4.615 4.340 0.000 0.000 0.242 240 L C 0.656 177.511 176.870 -0.025 0.000 1.136 240 L CA 0.057 54.862 54.840 -0.059 0.000 0.933 240 L CB 0.059 42.077 42.059 -0.068 0.000 1.241 240 L HN 0.522 nan 8.230 nan 0.000 0.522 241 R N -0.070 120.423 120.500 -0.013 0.000 2.686 241 R HA 0.336 4.676 4.340 0.000 0.000 0.283 241 R C -1.185 175.132 176.300 0.028 0.000 0.978 241 R CA -0.891 55.214 56.100 0.008 0.000 0.897 241 R CB 2.248 32.551 30.300 0.004 0.000 1.192 241 R HN -0.155 nan 8.270 nan 0.000 0.457 242 D N 1.514 121.948 120.400 0.057 0.000 2.357 242 D HA 0.024 4.664 4.640 0.000 0.000 0.242 242 D C -0.041 176.345 176.300 0.143 0.000 1.153 242 D CA 0.659 54.735 54.000 0.126 0.000 0.918 242 D CB 0.469 41.296 40.800 0.045 0.000 1.181 242 D HN 0.497 nan 8.370 nan 0.000 0.435 243 D N 0.136 120.710 120.400 0.290 0.000 2.772 243 D HA -0.149 4.492 4.640 0.000 0.000 0.233 243 D C -0.645 175.672 176.300 0.028 0.000 1.143 243 D CA 0.725 54.807 54.000 0.137 0.000 0.700 243 D CB -1.579 39.290 40.800 0.116 0.000 1.076 243 D HN 0.237 nan 8.370 nan 0.000 0.430 244 T N 0.862 115.399 114.554 -0.028 0.000 2.738 244 T HA 0.212 4.562 4.350 0.000 0.000 0.294 244 T C 0.481 175.163 174.700 -0.031 0.000 0.914 244 T CA -0.089 61.993 62.100 -0.031 0.000 1.052 244 T CB 1.311 70.151 68.868 -0.046 0.000 0.897 244 T HN 0.084 nan 8.240 nan 0.000 0.522 245 S N 4.081 119.795 115.700 0.024 0.000 2.505 245 S HA 0.355 4.825 4.470 0.000 0.000 0.276 245 S C -0.017 174.623 174.600 0.066 0.000 1.274 245 S CA -0.778 57.482 58.200 0.100 0.000 1.053 245 S CB -0.117 63.157 63.200 0.123 0.000 0.919 245 S HN 0.536 nan 8.310 nan 0.000 0.490 246 L N 6.117 127.354 121.223 0.023 0.000 2.276 246 L HA 0.506 4.846 4.340 0.000 0.000 0.286 246 L C -0.238 176.596 176.870 -0.060 0.000 1.024 246 L CA -0.682 54.138 54.840 -0.034 0.000 0.826 246 L CB 0.770 42.785 42.059 -0.073 0.000 1.211 246 L HN 0.577 nan 8.230 nan 0.000 0.422 247 N N 2.189 120.894 118.700 0.010 0.000 2.284 247 N HA 0.391 5.131 4.740 0.000 0.000 0.300 247 N C 0.074 175.592 175.510 0.014 0.000 1.047 247 N CA -0.408 52.658 53.050 0.028 0.000 0.821 247 N CB 2.504 41.042 38.487 0.084 0.000 1.337 247 N HN 0.613 nan 8.380 nan 0.000 0.482 248 G N -0.004 108.802 108.800 0.011 0.000 2.664 248 G HA2 0.301 4.261 3.960 0.000 0.000 0.242 248 G HA3 0.301 4.261 3.960 0.000 0.000 0.242 248 G C 1.003 175.915 174.900 0.020 0.000 1.225 248 G CA 0.080 45.189 45.100 0.015 0.000 0.849 248 G HN 0.593 nan 8.290 nan 0.000 0.581 249 A N 0.465 123.296 122.820 0.018 0.000 1.978 249 A HA -0.113 4.207 4.320 0.000 0.000 0.220 249 A C 2.009 179.604 177.584 0.018 0.000 1.170 249 A CA 2.142 54.189 52.037 0.017 0.000 0.636 249 A CB -0.379 18.630 19.000 0.015 0.000 0.810 249 A HN 0.723 nan 8.150 nan 0.000 0.448 250 D N -1.638 118.773 120.400 0.019 0.000 2.378 250 D HA 0.137 4.777 4.640 0.000 0.000 0.222 250 D C 1.260 177.574 176.300 0.023 0.000 0.980 250 D CA 1.226 55.238 54.000 0.020 0.000 0.907 250 D CB -0.741 40.071 40.800 0.019 0.000 0.899 250 D HN 0.913 nan 8.370 nan 0.000 0.527 251 G N -0.561 108.256 108.800 0.028 0.000 2.175 251 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 251 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 251 G C 0.388 175.318 174.900 0.051 0.000 0.982 251 G CA 0.279 45.401 45.100 0.036 0.000 0.641 251 G HN 0.463 nan 8.290 nan 0.000 0.527 252 T N 1.339 115.920 114.554 0.045 0.000 2.853 252 T HA 0.380 4.730 4.350 0.000 0.000 0.298 252 T C 0.273 175.018 174.700 0.074 0.000 0.978 252 T CA 0.299 62.432 62.100 0.055 0.000 1.152 252 T CB 0.825 69.713 68.868 0.032 0.000 0.914 252 T HN 0.485 nan 8.240 nan 0.000 0.539 253 H N 3.117 122.193 119.070 0.009 0.000 2.683 253 H HA 0.294 4.850 4.556 0.000 0.000 0.339 253 H C 0.504 175.837 175.328 0.009 0.000 1.081 253 H CA -0.219 55.833 56.048 0.007 0.000 1.432 253 H CB 0.361 30.127 29.762 0.006 0.000 1.462 253 H HN 0.538 nan 8.280 nan 0.000 0.557 254 L N 3.533 124.388 121.223 -0.613 0.000 2.453 254 L HA 0.555 4.895 4.340 0.000 0.000 0.190 254 L C 0.634 177.201 176.870 -0.504 0.000 1.093 254 L CA 0.549 55.156 54.840 -0.388 0.000 0.834 254 L CB -0.088 41.853 42.059 -0.196 0.000 1.090 254 L HN 0.714 nan 8.230 nan 0.000 0.489 255 A N -1.032 121.391 122.820 -0.662 0.000 2.483 255 A HA 0.645 4.966 4.320 0.000 0.000 0.294 255 A C -1.238 176.242 177.584 -0.174 0.000 1.077 255 A CA -0.380 51.470 52.037 -0.311 0.000 0.633 255 A CB 0.983 19.903 19.000 -0.133 0.000 1.318 255 A HN -0.079 nan 8.150 nan 0.000 0.455 256 T N 0.797 115.302 114.554 -0.081 0.000 2.824 256 T HA 0.724 5.074 4.350 0.000 0.000 0.282 256 T C -0.236 174.228 174.700 -0.392 0.000 0.993 256 T CA 0.365 62.379 62.100 -0.144 0.000 0.967 256 T CB 1.495 70.309 68.868 -0.090 0.000 0.960 256 T HN 1.643 nan 8.240 nan 0.000 0.441 257 A N 3.217 125.790 122.820 -0.411 0.000 2.350 257 A HA 0.799 5.119 4.320 0.000 0.000 0.324 257 A C -0.777 176.442 177.584 -0.607 0.000 1.118 257 A CA -0.731 51.008 52.037 -0.497 0.000 0.783 257 A CB 0.800 19.671 19.000 -0.215 0.000 1.236 257 A HN 0.860 nan 8.150 nan 0.000 0.457 258 H N 0.621 119.401 119.070 -0.484 0.000 2.737 258 H HA 0.445 5.002 4.556 0.000 0.000 0.358 258 H C -0.121 175.074 175.328 -0.222 0.000 1.187 258 H CA -0.927 54.870 56.048 -0.418 0.000 1.221 258 H CB 1.003 30.332 29.762 -0.721 0.000 1.799 258 H HN 0.596 nan 8.280 nan 0.000 0.568 259 I N 0.756 121.377 120.570 0.084 0.000 2.826 259 I HA 0.005 4.176 4.170 0.000 0.000 0.295 259 I C 1.377 177.660 176.117 0.275 0.000 1.213 259 I CA 1.758 63.123 61.300 0.109 0.000 1.436 259 I CB 0.124 38.182 38.000 0.096 0.000 1.348 259 I HN 0.993 nan 8.210 nan 0.000 0.570 260 G N 3.386 112.312 108.800 0.209 0.000 2.218 260 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 260 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 260 G C 0.346 175.451 174.900 0.342 0.000 0.994 260 G CA -0.145 45.131 45.100 0.294 0.000 0.637 260 G HN 0.563 nan 8.290 nan 0.000 0.505 261 T N 1.211 115.926 114.554 0.268 0.000 2.869 261 T HA 0.557 4.907 4.350 0.000 0.000 0.295 261 T C 0.033 174.770 174.700 0.061 0.000 0.987 261 T CA 0.058 62.285 62.100 0.212 0.000 1.109 261 T CB 2.415 71.322 68.868 0.064 0.000 0.932 261 T HN 0.533 nan 8.240 nan 0.000 0.518 262 V N 4.628 124.591 119.914 0.081 0.000 2.656 262 V HA 0.619 4.739 4.120 0.000 0.000 0.307 262 V C -0.431 175.747 176.094 0.141 0.000 1.051 262 V CA -0.767 61.526 62.300 -0.011 0.000 0.893 262 V CB 1.668 33.366 31.823 -0.209 0.000 0.999 262 V HN 0.704 nan 8.190 nan 0.000 0.426 263 L N 5.070 126.344 121.223 0.085 0.000 2.424 263 L HA 0.581 4.921 4.340 0.000 0.000 0.258 263 L C -2.736 174.125 176.870 -0.014 0.000 0.995 263 L CA -1.997 52.906 54.840 0.105 0.000 0.821 263 L CB 3.299 45.413 42.059 0.092 0.000 1.383 263 L HN 0.398 nan 8.230 nan 0.000 0.410 264 P HA 0.159 nan 4.420 nan 0.000 0.268 264 P C -0.876 176.360 177.300 -0.107 0.000 1.205 264 P CA -0.016 62.965 63.100 -0.197 0.000 0.771 264 P CB 0.532 31.966 31.700 -0.442 0.000 0.858 265 L N 1.683 122.861 121.223 -0.075 0.000 2.350 265 L HA 0.273 4.613 4.340 0.000 0.000 0.275 265 L C 1.252 178.091 176.870 -0.051 0.000 1.099 265 L CA -0.228 54.582 54.840 -0.051 0.000 0.808 265 L CB 1.129 43.165 42.059 -0.037 0.000 1.149 265 L HN 0.437 nan 8.230 nan 0.000 0.442 273 R N 0.853 121.345 120.500 -0.013 0.000 2.435 273 R HA 0.519 4.859 4.340 0.000 0.000 0.308 273 R C -1.123 175.169 176.300 -0.014 0.000 0.975 273 R CA -0.493 55.596 56.100 -0.017 0.000 0.867 273 R CB 1.169 31.455 30.300 -0.023 0.000 1.171 273 R HN 0.431 nan 8.270 nan 0.000 0.470 274 T N 3.063 117.609 114.554 -0.012 0.000 2.728 274 T HA 0.255 4.605 4.350 0.000 0.000 0.296 274 T C 0.686 175.379 174.700 -0.012 0.000 0.940 274 T CA -0.485 61.610 62.100 -0.009 0.000 1.013 274 T CB 0.834 69.698 68.868 -0.006 0.000 0.912 274 T HN 0.378 nan 8.240 nan 0.000 0.484 275 V N 2.779 122.689 119.914 -0.007 0.000 2.713 275 V HA 0.640 4.760 4.120 0.000 0.000 0.307 275 V C -0.245 175.856 176.094 0.011 0.000 1.052 275 V CA -1.169 61.127 62.300 -0.006 0.000 0.967 275 V CB 1.110 32.933 31.823 0.000 0.000 1.019 275 V HN 0.720 nan 8.190 nan 0.000 0.459 276 L N 3.921 125.148 121.223 0.008 0.000 2.255 276 L HA 0.478 4.818 4.340 0.000 0.000 0.289 276 L C -0.487 176.467 176.870 0.140 0.000 1.046 276 L CA -0.540 54.329 54.840 0.048 0.000 0.816 276 L CB 1.491 43.547 42.059 -0.004 0.000 1.197 276 L HN 0.535 nan 8.230 nan 0.000 0.427 277 V N 5.715 125.717 119.914 0.146 0.000 2.383 277 V HA 0.309 4.429 4.120 0.000 0.000 0.275 277 V C -1.879 174.360 176.094 0.243 0.000 1.036 277 V CA -1.592 60.814 62.300 0.176 0.000 0.889 277 V CB 1.357 33.231 31.823 0.086 0.000 0.985 277 V HN 0.578 nan 8.190 nan 0.000 0.459 278 P HA 0.364 nan 4.420 nan 0.000 0.280 278 P C -1.014 176.380 177.300 0.156 0.000 1.244 278 P CA -0.139 63.152 63.100 0.318 0.000 0.784 278 P CB 1.743 33.655 31.700 0.353 0.000 0.913 279 V N 3.826 123.803 119.914 0.104 0.000 2.789 279 V HA 0.415 4.535 4.120 0.000 0.000 0.311 279 V C 0.423 176.494 176.094 -0.039 0.000 1.073 279 V CA -0.960 61.355 62.300 0.025 0.000 0.921 279 V CB 2.376 34.212 31.823 0.020 0.000 1.009 279 V HN 0.503 nan 8.190 nan 0.000 0.426 280 R N 2.396 122.855 120.500 -0.068 0.000 2.234 280 R HA 0.680 5.020 4.340 0.000 0.000 0.324 280 R C 0.149 176.343 176.300 -0.176 0.000 1.054 280 R CA -0.052 55.971 56.100 -0.129 0.000 0.912 280 R CB 1.018 31.265 30.300 -0.087 0.000 1.030 280 R HN 0.949 nan 8.270 nan 0.000 0.455 281 A N 5.607 128.228 122.820 -0.332 0.000 2.296 281 A HA 0.324 4.644 4.320 0.000 0.000 0.264 281 A C -1.711 175.737 177.584 -0.227 0.000 1.097 281 A CA -1.403 50.429 52.037 -0.341 0.000 0.811 281 A CB 0.113 18.690 19.000 -0.705 0.000 1.072 281 A HN 0.684 nan 8.150 nan 0.000 0.495 282 P HA -0.070 nan 4.420 nan 0.000 0.222 282 P C 0.305 177.568 177.300 -0.061 0.000 1.147 282 P CA 1.231 64.287 63.100 -0.074 0.000 0.790 282 P CB 0.160 31.837 31.700 -0.038 0.000 0.780 283 E N -1.548 118.625 120.200 -0.045 0.000 2.476 283 E HA 0.271 4.621 4.350 0.000 0.000 0.191 283 E C 1.469 178.069 176.600 -0.001 0.000 1.064 283 E CA 0.591 57.004 56.400 0.022 0.000 0.866 283 E CB -0.744 29.046 29.700 0.149 0.000 0.952 283 E HN 0.161 nan 8.360 nan 0.000 0.492 284 G N 1.143 109.874 108.800 -0.116 0.000 2.217 284 G HA2 -0.295 3.665 3.960 0.000 0.000 0.246 284 G HA3 -0.295 3.665 3.960 0.000 0.000 0.246 284 G C 0.231 175.034 174.900 -0.161 0.000 0.990 284 G CA 0.312 45.329 45.100 -0.139 0.000 0.627 284 G HN 0.538 nan 8.290 nan 0.000 0.522 285 H N 0.340 119.314 119.070 -0.160 0.000 2.505 285 H HA 0.789 5.345 4.556 0.000 0.000 0.355 285 H C 0.434 175.655 175.328 -0.179 0.000 1.179 285 H CA -0.293 55.639 56.048 -0.193 0.000 1.343 285 H CB 1.138 30.795 29.762 -0.176 0.000 1.501 285 H HN 0.688 nan 8.280 nan 0.000 0.569 286 A N 1.862 124.529 122.820 -0.254 0.000 2.363 286 A HA 0.474 4.794 4.320 0.000 0.000 0.270 286 A C 0.474 178.026 177.584 -0.054 0.000 1.121 286 A CA -0.107 51.741 52.037 -0.314 0.000 0.800 286 A CB 0.048 18.601 19.000 -0.746 0.000 1.052 286 A HN 0.734 nan 8.150 nan 0.000 0.493 287 V N 0.677 120.644 119.914 0.089 0.000 3.046 287 V HA 0.887 5.007 4.120 0.000 0.000 0.316 287 V C -0.046 176.248 176.094 0.333 0.000 1.104 287 V CA -0.550 61.907 62.300 0.261 0.000 1.006 287 V CB 1.299 33.209 31.823 0.146 0.000 1.058 287 V HN 1.351 nan 8.190 nan 0.000 0.440 288 V N -0.050 120.051 119.914 0.312 0.000 2.581 288 V HA 0.907 5.027 4.120 0.000 0.000 0.303 288 V C -0.413 175.768 176.094 0.145 0.000 1.041 288 V CA -0.619 61.831 62.300 0.250 0.000 0.907 288 V CB 1.353 33.310 31.823 0.222 0.000 0.994 288 V HN 0.865 nan 8.190 nan 0.000 0.442 289 V N 5.322 125.306 119.914 0.117 0.000 2.444 289 V HA 0.509 4.629 4.120 0.000 0.000 0.294 289 V C -2.398 173.732 176.094 0.060 0.000 1.022 289 V CA -1.640 60.703 62.300 0.072 0.000 0.850 289 V CB 2.003 33.857 31.823 0.051 0.000 0.992 289 V HN 0.896 nan 8.190 nan 0.000 0.426 290 P HA 0.334 nan 4.420 nan 0.000 0.276 290 P C -0.946 176.367 177.300 0.022 0.000 1.230 290 P CA -0.150 62.968 63.100 0.030 0.000 0.776 290 P CB 1.438 33.150 31.700 0.021 0.000 0.888 291 V N 4.523 124.447 119.914 0.017 0.000 2.525 291 V HA 0.180 4.300 4.120 0.000 0.000 0.299 291 V C -0.095 176.003 176.094 0.006 0.000 1.034 291 V CA -0.863 61.443 62.300 0.011 0.000 0.863 291 V CB 1.901 33.728 31.823 0.008 0.000 0.999 291 V HN 0.378 nan 8.190 nan 0.000 0.423 292 L N 6.775 128.001 121.223 0.005 0.000 2.315 292 L HA 0.521 4.862 4.340 0.000 0.000 0.283 292 L C -0.514 176.356 176.870 -0.000 0.000 1.089 292 L CA 0.660 55.501 54.840 0.002 0.000 0.833 292 L CB 0.226 42.287 42.059 0.003 0.000 1.170 292 L HN 0.521 nan 8.230 nan 0.000 0.442 293 L N 3.325 124.545 121.223 -0.005 0.000 2.313 293 L HA 0.602 4.942 4.340 0.000 0.000 0.268 293 L C 0.561 177.426 176.870 -0.009 0.000 1.010 293 L CA -0.908 53.927 54.840 -0.008 0.000 0.814 293 L CB 2.112 44.163 42.059 -0.013 0.000 1.304 293 L HN 0.675 nan 8.230 nan 0.000 0.441 294 T N -2.832 111.716 114.554 -0.009 0.000 2.828 294 T HA 0.074 4.424 4.350 0.000 0.000 0.290 294 T C 1.216 175.907 174.700 -0.016 0.000 1.019 294 T CA -0.097 61.997 62.100 -0.010 0.000 1.031 294 T CB 1.275 70.138 68.868 -0.008 0.000 1.001 294 T HN 0.734 nan 8.240 nan 0.000 0.531 295 S N 0.677 116.368 115.700 -0.016 0.000 2.419 295 S HA -0.013 4.457 4.470 0.000 0.000 0.235 295 S C 2.239 176.825 174.600 -0.023 0.000 1.019 295 S CA 0.851 59.039 58.200 -0.020 0.000 0.982 295 S CB -1.290 61.900 63.200 -0.017 0.000 0.789 295 S HN 1.054 nan 8.310 nan 0.000 0.490 296 G N 1.006 109.795 108.800 -0.018 0.000 2.484 296 G HA2 -0.013 3.947 3.960 0.000 0.000 0.218 296 G HA3 -0.013 3.947 3.960 0.000 0.000 0.218 296 G C 1.332 176.219 174.900 -0.022 0.000 1.130 296 G CA 0.513 45.603 45.100 -0.018 0.000 0.784 296 G HN 0.657 nan 8.290 nan 0.000 0.543 297 E N -0.504 119.682 120.200 -0.023 0.000 2.307 297 E HA 0.450 4.800 4.350 0.000 0.000 0.195 297 E C 0.740 177.316 176.600 -0.039 0.000 0.975 297 E CA 0.329 56.713 56.400 -0.027 0.000 0.878 297 E CB 0.596 30.284 29.700 -0.020 0.000 0.845 297 E HN 0.338 nan 8.360 nan 0.000 0.488 298 A N 0.662 123.456 122.820 -0.043 0.000 2.520 298 A HA 0.791 5.111 4.320 0.000 0.000 0.298 298 A C -1.455 176.093 177.584 -0.060 0.000 1.051 298 A CA -0.385 51.619 52.037 -0.055 0.000 0.690 298 A CB 1.700 20.673 19.000 -0.045 0.000 1.281 298 A HN 0.081 nan 8.150 nan 0.000 0.402 299 A N 0.874 123.645 122.820 -0.081 0.000 2.539 299 A HA 0.740 5.060 4.320 0.000 0.000 0.296 299 A C -0.416 177.116 177.584 -0.087 0.000 1.073 299 A CA -0.558 51.432 52.037 -0.077 0.000 0.700 299 A CB 1.079 20.027 19.000 -0.085 0.000 1.296 299 A HN 1.051 nan 8.150 nan 0.000 0.405 300 Q N 1.014 120.776 119.800 -0.064 0.000 2.300 300 Q HA 0.154 4.494 4.340 0.000 0.000 0.280 300 Q C -0.094 175.855 176.000 -0.085 0.000 1.033 300 Q CA 0.431 56.198 55.803 -0.060 0.000 0.903 300 Q CB 0.427 29.148 28.738 -0.030 0.000 1.195 300 Q HN 0.558 nan 8.270 nan 0.000 0.386 301 K N 5.318 125.653 120.400 -0.108 0.000 2.249 301 K HA 0.368 4.688 4.320 0.000 0.000 0.280 301 K C -2.285 174.266 176.600 -0.082 0.000 1.033 301 K CA -1.776 54.417 56.287 -0.155 0.000 0.946 301 K CB 0.780 33.136 32.500 -0.241 0.000 1.005 301 K HN 0.475 nan 8.250 nan 0.000 0.469 302 P HA 0.125 nan 4.420 nan 0.000 0.290 302 P C -0.759 176.507 177.300 -0.057 0.000 1.275 302 P CA -0.596 62.446 63.100 -0.096 0.000 0.841 302 P CB 1.278 32.960 31.700 -0.030 0.000 1.042 303 V N 4.228 124.054 119.914 -0.146 0.000 2.686 303 V HA 0.145 4.265 4.120 0.000 0.000 0.295 303 V C -1.941 174.248 176.094 0.158 0.000 1.055 303 V CA -1.446 60.803 62.300 -0.084 0.000 1.050 303 V CB 0.179 31.813 31.823 -0.315 0.000 0.984 303 V HN 0.568 nan 8.190 nan 0.000 0.482 304 P HA 0.066 nan 4.420 nan 0.000 0.267 304 P C -0.492 176.990 177.300 0.304 0.000 1.205 304 P CA -0.333 62.901 63.100 0.223 0.000 0.765 304 P CB 0.353 32.143 31.700 0.150 0.000 0.828 305 L N 5.458 126.812 121.223 0.219 0.000 2.454 305 L HA 0.252 4.592 4.340 0.000 0.000 0.284 305 L C 0.218 177.039 176.870 -0.080 0.000 1.139 305 L CA 0.853 55.683 54.840 -0.018 0.000 0.911 305 L CB -1.207 40.845 42.059 -0.011 0.000 1.262 305 L HN 0.421 nan 8.230 nan 0.000 0.453 306 T N 1.737 116.209 114.554 -0.137 0.000 2.906 306 T HA 0.579 4.929 4.350 0.000 0.000 0.295 306 T C -2.198 172.327 174.700 -0.291 0.000 1.075 306 T CA -1.727 60.280 62.100 -0.155 0.000 1.005 306 T CB 1.797 70.616 68.868 -0.082 0.000 1.136 306 T HN 0.188 nan 8.240 nan 0.000 0.498 307 P HA 0.070 nan 4.420 nan 0.000 0.217 307 P C 1.797 178.762 177.300 -0.558 0.000 1.150 307 P CA 1.175 63.763 63.100 -0.854 0.000 0.832 307 P CB -0.317 30.700 31.700 -1.140 0.000 0.787 308 G N -0.744 107.870 108.800 -0.310 0.000 2.418 308 G HA2 -0.169 3.792 3.960 0.000 0.000 0.217 308 G HA3 -0.169 3.792 3.960 0.000 0.000 0.217 308 G C 0.999 175.857 174.900 -0.070 0.000 1.158 308 G CA 0.441 45.446 45.100 -0.159 0.000 0.771 308 G HN 0.271 nan 8.290 nan 0.000 0.545 312 E N 0.445 120.653 120.200 0.013 0.000 2.077 312 E HA -0.124 4.226 4.350 0.000 0.000 0.193 312 E C 1.769 178.375 176.600 0.009 0.000 0.989 312 E CA 1.552 57.958 56.400 0.010 0.000 0.800 312 E CB -0.133 29.576 29.700 0.015 0.000 0.746 312 E HN 0.644 nan 8.360 nan 0.000 0.452 313 L N -0.316 120.924 121.223 0.027 0.000 2.044 313 L HA -0.035 4.305 4.340 0.000 0.000 0.205 313 L C 2.613 179.486 176.870 0.005 0.000 1.075 313 L CA 1.105 55.960 54.840 0.025 0.000 0.747 313 L CB -0.536 41.557 42.059 0.057 0.000 0.903 313 L HN 0.282 nan 8.230 nan 0.000 0.435 314 G N -0.371 108.392 108.800 -0.061 0.000 2.422 314 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 314 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 314 G C 1.335 176.136 174.900 -0.165 0.000 1.146 314 G CA 0.609 45.586 45.100 -0.205 0.000 0.769 314 G HN 0.294 nan 8.290 nan 0.000 0.547 315 N N 0.441 119.078 118.700 -0.106 0.000 2.272 315 N HA -0.024 4.716 4.740 0.000 0.000 0.185 315 N C 1.502 177.027 175.510 0.025 0.000 1.014 315 N CA 0.368 53.401 53.050 -0.029 0.000 0.870 315 N CB -0.094 38.387 38.487 -0.010 0.000 0.975 315 N HN 0.374 nan 8.380 nan 0.000 0.433 320 Q N 1.417 121.264 119.800 0.078 0.000 2.337 320 Q HA 0.481 4.822 4.340 0.000 0.000 0.270 320 Q C -2.566 173.479 176.000 0.075 0.000 1.002 320 Q CA -1.378 54.465 55.803 0.066 0.000 0.888 320 Q CB 1.011 29.787 28.738 0.064 0.000 1.222 320 Q HN 0.052 nan 8.270 nan 0.000 0.400 321 P HA -0.067 nan 4.420 nan 0.000 0.269 321 P C -1.389 176.013 177.300 0.170 0.000 1.215 321 P CA -0.048 63.121 63.100 0.115 0.000 0.780 321 P CB 0.180 31.931 31.700 0.085 0.000 0.898 322 Y N 1.735 122.114 120.300 0.132 0.000 2.442 322 Y HA 0.435 4.986 4.550 0.000 0.000 0.330 322 Y C 0.603 176.607 175.900 0.174 0.000 1.129 322 Y CA 0.751 58.964 58.100 0.189 0.000 1.365 322 Y CB 0.173 38.836 38.460 0.340 0.000 1.233 322 Y HN 0.454 nan 8.280 nan 0.000 0.529 323 G N 6.991 115.674 108.800 -0.195 0.000 2.683 323 G HA2 0.108 4.069 3.960 0.000 0.000 0.299 323 G HA3 0.108 4.069 3.960 0.000 0.000 0.299 323 G C -1.592 173.144 174.900 -0.273 0.000 1.432 323 G CA -0.771 44.283 45.100 -0.077 0.000 0.978 323 G HN 0.864 nan 8.290 nan 0.000 0.513 324 W N 3.240 124.359 121.300 -0.302 0.000 2.417 324 W HA 0.299 4.960 4.660 0.000 0.000 0.332 324 W C 1.016 177.479 176.519 -0.094 0.000 1.413 324 W CA 1.373 58.632 57.345 -0.144 0.000 1.299 324 W CB 0.418 29.863 29.460 -0.024 0.000 1.304 324 W HN 1.334 nan 8.180 nan 0.000 0.565 325 G N 4.212 112.599 108.800 -0.687 0.000 2.203 325 G HA2 -0.189 3.772 3.960 0.000 0.000 0.263 325 G HA3 -0.189 3.772 3.960 0.000 0.000 0.263 325 G C 0.919 175.666 174.900 -0.255 0.000 1.012 325 G CA 0.724 45.517 45.100 -0.512 0.000 0.749 325 G HN 1.975 nan 8.290 nan 0.000 0.512 326 G N -1.968 106.701 108.800 -0.218 0.000 2.147 326 G HA2 -0.060 3.900 3.960 0.000 0.000 0.244 326 G HA3 -0.060 3.900 3.960 0.000 0.000 0.244 326 G C 0.501 175.408 174.900 0.012 0.000 1.005 326 G CA 0.518 45.553 45.100 -0.108 0.000 0.713 326 G HN 1.683 nan 8.290 nan 0.000 0.515 327 L N -0.451 120.776 121.223 0.008 0.000 2.559 327 L HA 0.363 4.703 4.340 0.000 0.000 0.282 327 L C 1.408 178.366 176.870 0.146 0.000 1.232 327 L CA 1.273 56.118 54.840 0.008 0.000 0.885 327 L CB -0.402 41.660 42.059 0.004 0.000 1.131 327 L HN 0.611 nan 8.230 nan 0.000 0.498 328 Y N 1.939 122.318 120.300 0.131 0.000 4.729 328 Y HA -0.314 4.236 4.550 0.000 0.000 0.239 328 Y C 1.159 177.148 175.900 0.149 0.000 1.043 328 Y CA 0.829 59.011 58.100 0.136 0.000 2.045 328 Y CB -2.283 36.247 38.460 0.116 0.000 1.599 328 Y HN 0.838 nan 8.280 nan 0.000 0.655 329 E N -1.670 118.708 120.200 0.296 0.000 2.971 329 E HA -0.259 4.091 4.350 0.000 0.000 0.278 329 E C 0.191 176.949 176.600 0.263 0.000 1.009 329 E CA 0.978 57.602 56.400 0.374 0.000 0.862 329 E CB -0.872 29.028 29.700 0.334 0.000 1.436 329 E HN 0.571 nan 8.360 nan 0.000 0.434 330 D N 0.006 120.529 120.400 0.206 0.000 2.376 330 D HA 0.362 5.002 4.640 0.000 0.000 0.268 330 D C 0.765 177.110 176.300 0.075 0.000 1.252 330 D CA -0.063 54.008 54.000 0.119 0.000 1.041 330 D CB 0.555 41.422 40.800 0.112 0.000 1.109 330 D HN 0.012 nan 8.370 nan 0.000 0.552 331 R N -0.312 120.179 120.500 -0.016 0.000 2.837 331 R HA 0.361 4.701 4.340 0.000 0.000 0.271 331 R C -0.804 175.336 176.300 -0.267 0.000 0.993 331 R CA -0.752 55.291 56.100 -0.096 0.000 0.931 331 R CB 1.628 31.917 30.300 -0.019 0.000 1.206 331 R HN 0.483 nan 8.270 nan 0.000 0.474 332 D N -0.701 119.506 120.400 -0.321 0.000 2.627 332 D HA 0.121 4.761 4.640 0.000 0.000 0.259 332 D C 1.302 177.553 176.300 -0.082 0.000 1.164 332 D CA -0.713 53.026 54.000 -0.435 0.000 1.087 332 D CB -0.228 40.282 40.800 -0.484 0.000 1.217 332 D HN 0.594 nan 8.370 nan 0.000 0.630 333 C N -0.681 118.702 119.300 0.137 0.000 2.429 333 C HA -0.060 4.400 4.460 0.000 0.000 0.277 333 C C 2.465 177.464 174.990 0.016 0.000 1.262 333 C CA 1.275 60.385 59.018 0.153 0.000 1.733 333 C CB -1.663 26.240 27.740 0.272 0.000 2.010 333 C HN 0.617 nan 8.230 nan 0.000 0.483 334 S N 2.372 118.062 115.700 -0.017 0.000 2.425 334 S HA -0.071 4.399 4.470 0.000 0.000 0.225 334 S C 1.841 176.369 174.600 -0.121 0.000 1.024 334 S CA 1.236 59.398 58.200 -0.063 0.000 0.951 334 S CB -0.946 62.209 63.200 -0.076 0.000 0.796 334 S HN 0.905 nan 8.310 nan 0.000 0.498 335 S N 1.681 117.280 115.700 -0.168 0.000 2.428 335 S HA -0.091 4.379 4.470 0.000 0.000 0.230 335 S C 1.811 176.347 174.600 -0.107 0.000 1.014 335 S CA 1.304 59.374 58.200 -0.216 0.000 0.957 335 S CB -1.387 61.640 63.200 -0.290 0.000 0.784 335 S HN 0.485 nan 8.310 nan 0.000 0.499 336 T N 3.328 117.850 114.554 -0.052 0.000 2.652 336 T HA 0.019 4.369 4.350 0.000 0.000 0.267 336 T C 1.695 176.441 174.700 0.076 0.000 1.039 336 T CA 1.790 63.902 62.100 0.019 0.000 1.153 336 T CB -0.559 68.295 68.868 -0.022 0.000 0.863 336 T HN 0.359 nan 8.240 nan 0.000 0.428 337 L N 0.299 121.565 121.223 0.073 0.000 2.056 337 L HA -0.006 4.334 4.340 0.000 0.000 0.207 337 L C 2.846 179.844 176.870 0.213 0.000 1.078 337 L CA 1.230 56.181 54.840 0.184 0.000 0.749 337 L CB -0.549 41.617 42.059 0.179 0.000 0.901 337 L HN 0.166 nan 8.230 nan 0.000 0.433 338 R N 0.450 120.971 120.500 0.036 0.000 2.073 338 R HA -0.188 4.152 4.340 0.000 0.000 0.234 338 R C 1.827 178.142 176.300 0.025 0.000 1.134 338 R CA 2.027 58.098 56.100 -0.048 0.000 0.952 338 R CB -0.115 30.005 30.300 -0.301 0.000 0.850 338 R HN 0.281 nan 8.270 nan 0.000 0.433 339 D N 0.514 120.923 120.400 0.014 0.000 2.144 339 D HA -0.145 4.495 4.640 0.000 0.000 0.200 339 D C 1.796 178.163 176.300 0.111 0.000 0.978 339 D CA 0.696 54.746 54.000 0.083 0.000 0.833 339 D CB -0.176 40.711 40.800 0.145 0.000 0.961 339 D HN 0.178 nan 8.370 nan 0.000 0.470 340 L N -0.466 120.825 121.223 0.113 0.000 2.083 340 L HA -0.091 4.249 4.340 0.000 0.000 0.209 340 L C 1.685 178.593 176.870 0.063 0.000 1.083 340 L CA 1.538 56.414 54.840 0.060 0.000 0.752 340 L CB -0.454 41.603 42.059 -0.003 0.000 0.899 340 L HN -0.098 nan 8.230 nan 0.000 0.433 341 F N -1.216 118.864 119.950 0.217 0.000 2.664 341 F HA 0.002 4.529 4.527 0.000 0.000 0.296 341 F C 2.308 178.235 175.800 0.212 0.000 1.125 341 F CA 0.928 59.103 58.000 0.291 0.000 1.444 341 F CB -0.811 38.297 39.000 0.180 0.000 1.114 341 F HN -0.046 nan 8.300 nan 0.000 0.576 342 T N 1.139 115.823 114.554 0.217 0.000 2.665 342 T HA -0.151 4.200 4.350 0.000 0.000 0.268 342 T C -0.539 173.944 174.700 -0.362 0.000 1.035 342 T CA 1.655 63.728 62.100 -0.045 0.000 1.151 342 T CB -1.113 67.766 68.868 0.017 0.000 0.862 342 T HN 0.075 nan 8.240 nan 0.000 0.438 343 P HA 0.012 nan 4.420 nan 0.000 0.222 343 P C 0.627 177.532 177.300 -0.658 0.000 1.147 343 P CA 0.843 63.590 63.100 -0.589 0.000 0.790 343 P CB -0.196 31.070 31.700 -0.723 0.000 0.780 344 F N -1.778 118.119 119.950 -0.090 0.000 2.765 344 F HA 0.347 4.874 4.527 0.000 0.000 0.302 344 F C 1.820 177.604 175.800 -0.027 0.000 1.111 344 F CA 0.565 58.553 58.000 -0.019 0.000 1.359 344 F CB -0.917 38.134 39.000 0.085 0.000 1.097 344 F HN -0.053 nan 8.300 nan 0.000 0.577 345 G N 0.775 109.550 108.800 -0.042 0.000 2.143 345 G HA2 -0.295 3.666 3.960 0.000 0.000 0.248 345 G HA3 -0.295 3.666 3.960 0.000 0.000 0.248 345 G C -0.182 174.887 174.900 0.281 0.000 0.991 345 G CA -0.329 44.740 45.100 -0.053 0.000 0.689 345 G HN 0.163 nan 8.290 nan 0.000 0.522 346 L N 0.789 122.231 121.223 0.365 0.000 2.282 346 L HA 0.383 4.723 4.340 0.000 0.000 0.287 346 L C 0.800 177.966 176.870 0.494 0.000 1.075 346 L CA -0.972 54.085 54.840 0.362 0.000 0.839 346 L CB 0.407 42.583 42.059 0.193 0.000 1.219 346 L HN 0.320 nan 8.230 nan 0.000 0.434 347 W N 6.470 127.988 121.300 0.364 0.000 2.308 347 W HA 0.269 4.929 4.660 0.000 0.000 0.324 347 W C -1.290 175.247 176.519 0.030 0.000 1.387 347 W CA -0.326 57.118 57.345 0.165 0.000 1.250 347 W CB 0.627 30.044 29.460 -0.073 0.000 1.257 347 W HN 0.330 nan 8.180 nan 0.000 0.554 348 L N 9.133 130.082 121.223 -0.458 0.000 2.362 348 L HA 0.381 4.722 4.340 0.000 0.000 0.271 348 L C -1.641 174.848 176.870 -0.634 0.000 1.002 348 L CA -2.262 52.356 54.840 -0.370 0.000 0.818 348 L CB 2.311 44.232 42.059 -0.230 0.000 1.298 348 L HN 0.261 nan 8.230 nan 0.000 0.420 349 P HA 0.101 nan 4.420 nan 0.000 0.275 349 P C -0.114 177.039 177.300 -0.245 0.000 1.270 349 P CA -0.443 62.556 63.100 -0.169 0.000 0.791 349 P CB 0.982 32.677 31.700 -0.008 0.000 1.089 350 R N 0.250 120.654 120.500 -0.160 0.000 2.127 350 R HA 0.058 4.398 4.340 0.000 0.000 0.217 350 R C 0.885 177.096 176.300 -0.149 0.000 1.074 350 R CA 0.826 56.801 56.100 -0.207 0.000 0.991 350 R CB -0.659 29.599 30.300 -0.069 0.000 0.895 350 R HN 0.488 nan 8.270 nan 0.000 0.450 351 N N -0.163 118.482 118.700 -0.092 0.000 2.498 351 N HA 0.027 4.767 4.740 0.000 0.000 0.287 351 N C 0.010 175.481 175.510 -0.065 0.000 1.097 351 N CA 0.186 53.196 53.050 -0.067 0.000 0.973 351 N CB 1.618 40.083 38.487 -0.036 0.000 1.153 351 N HN 0.077 nan 8.380 nan 0.000 0.472 352 S N 2.809 118.507 115.700 -0.003 0.000 2.365 352 S HA -0.209 4.262 4.470 0.000 0.000 0.225 352 S C 1.874 176.409 174.600 -0.109 0.000 1.039 352 S CA 1.744 59.972 58.200 0.047 0.000 1.033 352 S CB -0.350 62.991 63.200 0.235 0.000 0.887 352 S HN 0.780 nan 8.310 nan 0.000 0.447 353 A N 1.277 124.035 122.820 -0.103 0.000 1.933 353 A HA -0.066 4.254 4.320 0.000 0.000 0.218 353 A C 2.322 179.589 177.584 -0.528 0.000 1.175 353 A CA 1.806 53.536 52.037 -0.512 0.000 0.628 353 A CB -0.786 18.128 19.000 -0.143 0.000 0.814 353 A HN 0.456 nan 8.150 nan 0.000 0.444 354 S N -0.210 115.326 115.700 -0.273 0.000 2.402 354 S HA -0.179 4.291 4.470 0.000 0.000 0.229 354 S C 2.024 176.495 174.600 -0.216 0.000 1.021 354 S CA 1.415 59.484 58.200 -0.217 0.000 0.974 354 S CB -0.284 62.847 63.200 -0.115 0.000 0.800 354 S HN 0.715 nan 8.310 nan 0.000 0.484 355 Q N 0.867 120.544 119.800 -0.207 0.000 2.119 355 Q HA 0.035 4.375 4.340 0.000 0.000 0.201 355 Q C 2.494 178.386 176.000 -0.180 0.000 0.972 355 Q CA 1.174 56.880 55.803 -0.162 0.000 0.847 355 Q CB -0.369 28.297 28.738 -0.120 0.000 0.903 355 Q HN 0.602 nan 8.270 nan 0.000 0.433 356 A N 1.239 123.872 122.820 -0.312 0.000 1.978 356 A HA -0.156 4.164 4.320 0.000 0.000 0.220 356 A C 1.738 179.212 177.584 -0.184 0.000 1.170 356 A CA 1.245 53.119 52.037 -0.271 0.000 0.636 356 A CB -0.027 18.528 19.000 -0.742 0.000 0.810 356 A HN 0.027 nan 8.150 nan 0.000 0.448 357 K N -0.523 119.694 120.400 -0.304 0.000 2.387 357 K HA 0.376 4.696 4.320 0.000 0.000 0.198 357 K C 1.587 178.116 176.600 -0.118 0.000 1.022 357 K CA 0.730 56.872 56.287 -0.241 0.000 1.128 357 K CB 0.002 32.304 32.500 -0.330 0.000 0.853 357 K HN 0.425 nan 8.250 nan 0.000 0.523 358 A N 0.963 123.726 122.820 -0.094 0.000 1.970 358 A HA 0.141 4.461 4.320 0.000 0.000 0.216 358 A C 1.362 178.928 177.584 -0.031 0.000 1.170 358 A CA 1.175 53.181 52.037 -0.051 0.000 0.645 358 A CB -0.187 18.781 19.000 -0.052 0.000 0.816 358 A HN 0.270 nan 8.150 nan 0.000 0.447 359 G N -1.065 107.720 108.800 -0.024 0.000 2.568 359 G HA2 0.449 4.409 3.960 0.000 0.000 0.293 359 G HA3 0.449 4.409 3.960 0.000 0.000 0.293 359 G C -0.160 174.759 174.900 0.032 0.000 1.347 359 G CA -0.869 44.227 45.100 -0.006 0.000 1.039 359 G HN 0.418 nan 8.290 nan 0.000 0.523 360 R N -0.460 120.059 120.500 0.033 0.000 2.343 360 R HA 0.149 4.489 4.340 0.000 0.000 0.326 360 R C -1.174 175.174 176.300 0.080 0.000 1.055 360 R CA -0.357 55.774 56.100 0.051 0.000 0.961 360 R CB -0.163 30.153 30.300 0.027 0.000 0.978 360 R HN 0.483 nan 8.270 nan 0.000 0.443 361 Y N 4.647 124.934 120.300 -0.022 0.000 2.336 361 Y HA 0.278 4.828 4.550 0.000 0.000 0.335 361 Y C -0.864 175.037 175.900 0.002 0.000 1.046 361 Y CA -0.365 57.726 58.100 -0.015 0.000 1.198 361 Y CB 1.101 39.544 38.460 -0.029 0.000 1.182 361 Y HN 0.273 nan 8.280 nan 0.000 0.502 362 V N 6.707 126.330 119.914 -0.484 0.000 2.334 362 V HA 0.129 4.249 4.120 0.000 0.000 0.281 362 V C -0.539 175.232 176.094 -0.539 0.000 1.016 362 V CA -0.985 61.107 62.300 -0.347 0.000 0.832 362 V CB 1.213 32.910 31.823 -0.209 0.000 0.999 362 V HN 0.743 nan 8.190 nan 0.000 0.439 363 D N 4.710 124.943 120.400 -0.278 0.000 2.383 363 D HA 0.212 4.852 4.640 0.000 0.000 0.252 363 D C 0.766 177.016 176.300 -0.083 0.000 1.166 363 D CA 0.011 53.947 54.000 -0.108 0.000 0.879 363 D CB 0.847 41.720 40.800 0.122 0.000 1.164 363 D HN 0.606 nan 8.370 nan 0.000 0.462 364 I N 0.841 121.371 120.570 -0.067 0.000 4.102 364 I HA 0.398 4.568 4.170 0.000 0.000 0.325 364 I C 1.233 177.338 176.117 -0.019 0.000 1.471 364 I CA -0.559 60.710 61.300 -0.051 0.000 1.133 364 I CB 0.469 38.420 38.000 -0.082 0.000 1.184 364 I HN 0.299 nan 8.210 nan 0.000 0.451 365 A N 2.322 125.151 122.820 0.016 0.000 1.972 365 A HA -0.088 4.232 4.320 0.000 0.000 0.219 365 A C 2.097 179.684 177.584 0.004 0.000 1.169 365 A CA 1.407 53.455 52.037 0.017 0.000 0.635 365 A CB -0.332 18.701 19.000 0.055 0.000 0.810 365 A HN 0.522 nan 8.150 nan 0.000 0.446 366 K N -0.574 119.830 120.400 0.008 0.000 2.444 366 K HA 0.300 4.620 4.320 0.000 0.000 0.193 366 K C -0.269 176.327 176.600 -0.006 0.000 1.024 366 K CA -0.149 56.140 56.287 0.003 0.000 1.077 366 K CB 0.010 32.516 32.500 0.009 0.000 0.833 366 K HN 0.404 nan 8.250 nan 0.000 0.517 367 L N 2.299 123.515 121.223 -0.013 0.000 2.375 367 L HA 0.106 4.446 4.340 0.000 0.000 0.271 367 L C 0.355 177.214 176.870 -0.018 0.000 1.107 367 L CA -0.929 53.901 54.840 -0.017 0.000 0.806 367 L CB 0.499 42.544 42.059 -0.024 0.000 1.146 367 L HN 0.200 nan 8.230 nan 0.000 0.447 368 D N 1.403 121.793 120.400 -0.016 0.000 2.360 368 D HA 0.112 4.752 4.640 0.000 0.000 0.242 368 D C 0.879 177.167 176.300 -0.020 0.000 1.184 368 D CA 0.004 53.994 54.000 -0.016 0.000 0.930 368 D CB 0.999 41.791 40.800 -0.012 0.000 1.161 368 D HN 0.546 nan 8.370 nan 0.000 0.447 369 A N 1.080 123.889 122.820 -0.020 0.000 1.892 369 A HA -0.250 4.070 4.320 0.000 0.000 0.218 369 A C 1.737 179.309 177.584 -0.019 0.000 1.188 369 A CA 1.949 53.973 52.037 -0.022 0.000 0.631 369 A CB -0.765 18.224 19.000 -0.019 0.000 0.822 369 A HN 0.654 nan 8.150 nan 0.000 0.447 370 D N -0.068 120.324 120.400 -0.012 0.000 2.178 370 D HA -0.103 4.537 4.640 0.000 0.000 0.201 370 D C 1.239 177.532 176.300 -0.012 0.000 0.980 370 D CA 1.308 55.303 54.000 -0.008 0.000 0.842 370 D CB -0.375 40.423 40.800 -0.003 0.000 0.948 370 D HN 0.398 nan 8.370 nan 0.000 0.472 371 D N 0.384 120.774 120.400 -0.015 0.000 2.183 371 D HA -0.050 4.590 4.640 0.000 0.000 0.203 371 D C 1.936 178.218 176.300 -0.030 0.000 0.969 371 D CA 0.569 54.557 54.000 -0.019 0.000 0.842 371 D CB 0.038 40.828 40.800 -0.017 0.000 0.957 371 D HN 0.200 nan 8.370 nan 0.000 0.484 372 K N 0.406 120.785 120.400 -0.035 0.000 2.026 372 K HA -0.177 4.143 4.320 0.000 0.000 0.208 372 K C 2.007 178.570 176.600 -0.061 0.000 1.048 372 K CA 1.117 57.374 56.287 -0.051 0.000 0.929 372 K CB -0.004 32.465 32.500 -0.052 0.000 0.713 372 K HN 0.007 nan 8.250 nan 0.000 0.439 373 E N 1.051 121.225 120.200 -0.044 0.000 2.085 373 E HA -0.182 4.168 4.350 0.000 0.000 0.194 373 E C 1.728 178.305 176.600 -0.038 0.000 0.994 373 E CA 1.562 57.939 56.400 -0.038 0.000 0.801 373 E CB -0.137 29.558 29.700 -0.008 0.000 0.743 373 E HN 0.288 nan 8.360 nan 0.000 0.453 374 A N 0.395 123.199 122.820 -0.026 0.000 1.933 374 A HA -0.134 4.186 4.320 0.000 0.000 0.218 374 A C 2.256 179.818 177.584 -0.037 0.000 1.175 374 A CA 1.730 53.755 52.037 -0.019 0.000 0.628 374 A CB -0.551 18.443 19.000 -0.010 0.000 0.814 374 A HN 0.194 nan 8.150 nan 0.000 0.444 375 R N 0.157 120.625 120.500 -0.053 0.000 2.075 375 R HA 0.028 4.368 4.340 0.000 0.000 0.232 375 R C 1.753 177.987 176.300 -0.111 0.000 1.126 375 R CA 1.606 57.665 56.100 -0.069 0.000 0.963 375 R CB -0.704 29.554 30.300 -0.070 0.000 0.858 375 R HN 0.564 nan 8.270 nan 0.000 0.435 376 I N -0.443 120.034 120.570 -0.156 0.000 2.226 376 I HA -0.265 3.905 4.170 0.000 0.000 0.245 376 I C 2.014 177.948 176.117 -0.307 0.000 1.100 376 I CA 1.042 62.166 61.300 -0.293 0.000 1.374 376 I CB -0.233 37.557 38.000 -0.350 0.000 1.057 376 I HN -0.013 nan 8.210 nan 0.000 0.413 377 V N 0.956 120.786 119.914 -0.141 0.000 2.295 377 V HA -0.307 3.813 4.120 0.000 0.000 0.246 377 V C 2.681 178.784 176.094 0.016 0.000 1.049 377 V CA 2.109 64.404 62.300 -0.008 0.000 1.024 377 V CB -0.923 30.927 31.823 0.043 0.000 0.648 377 V HN 0.504 nan 8.190 nan 0.000 0.447 378 A N -1.026 121.786 122.820 -0.013 0.000 1.898 378 A HA -0.184 4.136 4.320 0.000 0.000 0.216 378 A C 2.185 179.770 177.584 0.001 0.000 1.181 378 A CA 1.810 53.848 52.037 0.002 0.000 0.620 378 A CB -0.279 18.717 19.000 -0.008 0.000 0.819 378 A HN 0.604 nan 8.150 nan 0.000 0.442 379 E N -0.896 119.283 120.200 -0.035 0.000 2.413 379 E HA 0.139 4.489 4.350 0.000 0.000 0.203 379 E C 1.015 177.599 176.600 -0.026 0.000 0.957 379 E CA 0.045 56.427 56.400 -0.029 0.000 0.950 379 E CB 0.220 29.889 29.700 -0.052 0.000 0.957 379 E HN 0.506 nan 8.360 nan 0.000 0.497 380 G N 1.429 110.177 108.800 -0.086 0.000 2.441 380 G HA2 0.210 4.171 3.960 0.000 0.000 0.243 380 G HA3 0.210 4.171 3.960 0.000 0.000 0.243 380 G C -0.141 174.890 174.900 0.219 0.000 1.281 380 G CA -0.267 44.785 45.100 -0.080 0.000 0.854 380 G HN -0.061 nan 8.290 nan 0.000 0.560 381 V N 5.414 125.488 119.914 0.267 0.000 2.328 381 V HA 0.212 4.332 4.120 0.000 0.000 0.278 381 V C -1.881 174.400 176.094 0.312 0.000 1.021 381 V CA -1.468 60.987 62.300 0.257 0.000 0.838 381 V CB 1.593 33.510 31.823 0.156 0.000 0.999 381 V HN 0.572 nan 8.190 nan 0.000 0.447 382 P HA 0.185 nan 4.420 nan 0.000 0.264 382 P C -0.210 177.242 177.300 0.252 0.000 1.183 382 P CA 0.417 63.531 63.100 0.022 0.000 0.763 382 P CB 0.079 31.816 31.700 0.061 0.000 0.807 386 L N 3.104 124.375 121.223 0.080 0.000 2.322 386 L HA 0.677 5.017 4.340 0.000 0.000 0.279 386 L C -0.484 176.429 176.870 0.072 0.000 1.036 386 L CA -1.038 53.851 54.840 0.080 0.000 0.807 386 L CB 1.099 43.195 42.059 0.062 0.000 1.226 386 L HN 0.427 nan 8.230 nan 0.000 0.433 387 L N 2.090 123.349 121.223 0.060 0.000 2.313 387 L HA 0.436 4.776 4.340 0.000 0.000 0.283 387 L C -1.172 175.771 176.870 0.122 0.000 1.013 387 L CA -0.294 54.573 54.840 0.044 0.000 0.816 387 L CB 1.742 43.779 42.059 -0.037 0.000 1.236 387 L HN 0.594 nan 8.230 nan 0.000 0.419 388 W N 6.432 127.721 121.300 -0.018 0.000 2.739 388 W HA 0.678 5.338 4.660 0.000 0.000 0.331 388 W C -1.536 175.011 176.519 0.046 0.000 1.049 388 W CA -0.859 56.500 57.345 0.024 0.000 1.234 388 W CB 1.392 30.906 29.460 0.090 0.000 1.404 388 W HN 0.305 nan 8.180 nan 0.000 0.477 389 L N 3.065 123.879 121.223 -0.680 0.000 2.301 389 L HA 0.667 5.007 4.340 0.000 0.000 0.264 389 L C 0.255 176.488 176.870 -1.061 0.000 1.016 389 L CA -1.590 52.753 54.840 -0.829 0.000 0.821 389 L CB 1.438 43.304 42.059 -0.321 0.000 1.346 389 L HN 0.498 nan 8.230 nan 0.000 0.429 390 R N 0.750 120.785 120.500 -0.775 0.000 2.480 390 R HA 0.276 4.616 4.340 0.000 0.000 0.303 390 R C 0.920 177.181 176.300 -0.064 0.000 0.985 390 R CA 1.403 57.310 56.100 -0.321 0.000 1.051 390 R CB -0.165 30.043 30.300 -0.154 0.000 0.935 390 R HN 1.119 nan 8.270 nan 0.000 0.410 391 G N 2.488 111.371 108.800 0.139 0.000 2.176 391 G HA2 -0.295 3.665 3.960 0.000 0.000 0.253 391 G HA3 -0.295 3.665 3.960 0.000 0.000 0.253 391 G C -0.357 174.737 174.900 0.324 0.000 0.979 391 G CA 0.573 45.808 45.100 0.225 0.000 0.641 391 G HN 0.866 nan 8.290 nan 0.000 0.530 392 H N -1.038 118.112 119.070 0.134 0.000 3.079 392 H HA 0.742 5.298 4.556 0.000 0.000 0.356 392 H C -1.301 174.137 175.328 0.183 0.000 1.221 392 H CA -0.275 55.869 56.048 0.160 0.000 1.185 392 H CB 1.533 31.358 29.762 0.105 0.000 1.882 392 H HN 0.518 nan 8.280 nan 0.000 0.543 393 I N 3.331 123.709 120.570 -0.321 0.000 2.722 393 I HA 0.574 4.744 4.170 0.000 0.000 0.295 393 I C -1.069 174.837 176.117 -0.352 0.000 1.161 393 I CA -0.265 60.948 61.300 -0.146 0.000 1.032 393 I CB 1.974 40.035 38.000 0.102 0.000 1.244 393 I HN 0.847 nan 8.210 nan 0.000 0.421 394 T N 4.011 118.446 114.554 -0.199 0.000 2.865 394 T HA 0.589 4.939 4.350 0.000 0.000 0.294 394 T C -1.343 173.347 174.700 -0.016 0.000 1.119 394 T CA -0.765 61.237 62.100 -0.164 0.000 1.007 394 T CB 1.696 70.373 68.868 -0.319 0.000 1.225 394 T HN 0.452 nan 8.240 nan 0.000 0.515 395 L N 2.480 123.726 121.223 0.038 0.000 2.265 395 L HA 0.535 4.875 4.340 0.000 0.000 0.289 395 L C -0.892 175.993 176.870 0.026 0.000 1.033 395 L CA -0.960 53.933 54.840 0.088 0.000 0.814 395 L CB 0.531 42.678 42.059 0.147 0.000 1.203 395 L HN 0.787 nan 8.230 nan 0.000 0.423 396 Y N 5.274 125.522 120.300 -0.086 0.000 2.465 396 Y HA 0.248 4.798 4.550 0.000 0.000 0.331 396 Y C 0.244 176.018 175.900 -0.210 0.000 1.102 396 Y CA -0.094 57.933 58.100 -0.122 0.000 1.358 396 Y CB 0.694 39.119 38.460 -0.058 0.000 1.213 396 Y HN 0.714 nan 8.280 nan 0.000 0.525 397 L N 5.726 126.482 121.223 -0.778 0.000 2.664 397 L HA 0.421 4.761 4.340 0.000 0.000 0.233 397 L C 1.108 177.593 176.870 -0.642 0.000 1.113 397 L CA 0.409 54.725 54.840 -0.872 0.000 0.896 397 L CB -0.398 41.151 42.059 -0.852 0.000 1.163 397 L HN 1.008 nan 8.230 nan 0.000 0.497 398 G N 0.412 108.522 108.800 -1.151 0.000 2.466 398 G HA2 -0.130 3.830 3.960 0.000 0.000 0.316 398 G HA3 -0.130 3.830 3.960 0.000 0.000 0.316 398 G C -1.089 173.783 174.900 -0.047 0.000 1.270 398 G CA -0.972 43.814 45.100 -0.523 0.000 0.982 398 G HN -0.063 nan 8.290 nan 0.000 0.506 399 L N 0.547 121.868 121.223 0.163 0.000 2.307 399 L HA 0.664 5.004 4.340 0.000 0.000 0.282 399 L C 0.110 177.169 176.870 0.315 0.000 1.051 399 L CA -0.741 54.250 54.840 0.251 0.000 0.804 399 L CB 1.650 43.825 42.059 0.193 0.000 1.197 399 L HN 0.781 nan 8.230 nan 0.000 0.431 400 H N 2.542 121.769 119.070 0.262 0.000 2.744 400 H HA 0.211 4.767 4.556 0.000 0.000 0.339 400 H C -0.617 174.755 175.328 0.073 0.000 1.004 400 H CA -0.642 55.535 56.048 0.214 0.000 1.257 400 H CB 0.919 30.924 29.762 0.404 0.000 1.552 400 H HN 0.652 nan 8.280 nan 0.000 0.522 401 E N 3.639 123.585 120.200 -0.423 0.000 2.269 401 E HA -0.280 4.070 4.350 0.000 0.000 0.223 401 E C 0.916 177.476 176.600 -0.066 0.000 1.244 401 E CA 0.825 57.069 56.400 -0.259 0.000 0.713 401 E CB -1.345 28.163 29.700 -0.319 0.000 1.178 401 E HN 1.171 nan 8.360 nan 0.000 0.370 402 G N -0.266 108.535 108.800 0.001 0.000 2.184 402 G HA2 -0.373 3.587 3.960 0.000 0.000 0.264 402 G HA3 -0.373 3.587 3.960 0.000 0.000 0.264 402 G C 0.095 175.061 174.900 0.110 0.000 0.975 402 G CA 0.801 45.932 45.100 0.052 0.000 0.642 402 G HN 0.385 nan 8.290 nan 0.000 0.536 403 Q N -0.069 119.839 119.800 0.179 0.000 2.309 403 Q HA 0.694 5.034 4.340 0.000 0.000 0.264 403 Q C 0.264 176.460 176.000 0.327 0.000 1.008 403 Q CA -0.291 55.668 55.803 0.260 0.000 0.853 403 Q CB 2.001 30.968 28.738 0.382 0.000 1.314 403 Q HN 0.699 nan 8.270 nan 0.000 0.448 404 A N 1.436 124.416 122.820 0.266 0.000 2.520 404 A HA 0.487 4.807 4.320 0.000 0.000 0.245 404 A C -0.212 177.512 177.584 0.233 0.000 1.072 404 A CA 0.250 52.486 52.037 0.332 0.000 0.761 404 A CB 0.051 19.191 19.000 0.233 0.000 1.004 404 A HN 0.752 nan 8.150 nan 0.000 0.499 408 H N 2.521 121.195 119.070 -0.661 0.000 3.024 408 H HA 0.517 5.073 4.556 0.000 0.000 0.324 408 H C -1.864 173.258 175.328 -0.343 0.000 1.347 408 H CA -1.239 54.532 56.048 -0.463 0.000 1.182 408 H CB 1.589 31.274 29.762 -0.128 0.000 1.889 408 H HN 0.614 nan 8.280 nan 0.000 0.528 412 G N 1.810 110.481 108.800 -0.215 0.000 2.694 412 G HA2 0.527 4.488 3.960 0.000 0.000 0.290 412 G HA3 0.527 4.488 3.960 0.000 0.000 0.290 412 G C -1.519 173.323 174.900 -0.097 0.000 1.386 412 G CA -0.738 44.204 45.100 -0.263 0.000 0.872 412 G HN 0.028 nan 8.290 nan 0.000 0.475 413 I N 0.831 121.371 120.570 -0.050 0.000 2.441 413 I HA 0.258 4.428 4.170 0.000 0.000 0.287 413 I C 0.813 176.916 176.117 -0.023 0.000 1.049 413 I CA -0.418 60.866 61.300 -0.026 0.000 1.381 413 I CB 1.091 39.084 38.000 -0.013 0.000 1.409 413 I HN 0.376 nan 8.210 nan 0.000 0.523 414 R N 4.186 124.664 120.500 -0.037 0.000 2.401 414 R HA 0.292 4.632 4.340 0.000 0.000 0.299 414 R C 0.256 176.517 176.300 -0.065 0.000 1.064 414 R CA -0.011 56.051 56.100 -0.063 0.000 1.000 414 R CB 0.508 30.782 30.300 -0.044 0.000 0.973 414 R HN 0.773 nan 8.270 nan 0.000 0.438 415 T N -0.319 114.152 114.554 -0.140 0.000 2.907 415 T HA 0.510 4.860 4.350 0.000 0.000 0.290 415 T C -0.743 173.771 174.700 -0.310 0.000 1.066 415 T CA -1.050 60.991 62.100 -0.098 0.000 1.012 415 T CB 1.797 70.650 68.868 -0.026 0.000 1.184 415 T HN 0.635 nan 8.240 nan 0.000 0.522 416 H N -1.167 117.901 119.070 -0.003 0.000 2.865 416 H HA 0.763 5.319 4.556 0.000 0.000 0.362 416 H C 0.097 175.423 175.328 -0.003 0.000 1.114 416 H CA -0.505 55.539 56.048 -0.006 0.000 1.208 416 H CB 1.583 31.338 29.762 -0.011 0.000 1.727 416 H HN 1.004 nan 8.280 nan 0.000 0.534 417 R N 0.972 121.532 120.500 0.101 0.000 2.532 417 R HA 0.576 4.916 4.340 0.000 0.000 0.297 417 R C 0.740 177.073 176.300 0.055 0.000 0.984 417 R CA -0.724 55.412 56.100 0.061 0.000 0.884 417 R CB 0.341 30.660 30.300 0.032 0.000 1.182 417 R HN 1.371 nan 8.270 nan 0.000 0.442 418 G N 0.025 108.850 108.800 0.042 0.000 2.341 418 G HA2 0.137 4.097 3.960 0.000 0.000 0.292 418 G HA3 0.137 4.097 3.960 0.000 0.000 0.292 418 G C 1.399 176.318 174.900 0.032 0.000 1.021 418 G CA 1.791 46.907 45.100 0.027 0.000 0.905 418 G HN 2.577 nan 8.290 nan 0.000 0.508 419 G N -3.341 105.489 108.800 0.049 0.000 2.241 419 G HA2 -0.062 3.899 3.960 0.000 0.000 0.244 419 G HA3 -0.062 3.899 3.960 0.000 0.000 0.244 419 G C 0.396 175.357 174.900 0.101 0.000 0.998 419 G CA 0.391 45.520 45.100 0.048 0.000 0.621 419 G HN 1.642 nan 8.290 nan 0.000 0.519 420 V N 2.051 122.023 119.914 0.098 0.000 2.394 420 V HA 0.414 4.534 4.120 0.000 0.000 0.282 420 V C 0.709 176.835 176.094 0.053 0.000 1.031 420 V CA -0.859 61.484 62.300 0.072 0.000 0.881 420 V CB 1.653 33.488 31.823 0.021 0.000 0.982 420 V HN 0.376 nan 8.190 nan 0.000 0.451 421 E N 2.426 122.623 120.200 -0.004 0.000 2.442 421 E HA 0.354 4.704 4.350 0.000 0.000 0.262 421 E C 0.373 176.858 176.600 -0.191 0.000 1.004 421 E CA 0.426 56.663 56.400 -0.271 0.000 0.928 421 E CB 1.064 30.647 29.700 -0.194 0.000 0.937 421 E HN 0.887 nan 8.360 nan 0.000 0.446 422 G N 2.062 110.716 108.800 -0.244 0.000 2.949 422 G HA2 0.570 4.531 3.960 0.000 0.000 0.285 422 G HA3 0.570 4.531 3.960 0.000 0.000 0.285 422 G C -1.025 173.812 174.900 -0.105 0.000 1.395 422 G CA -0.622 44.405 45.100 -0.121 0.000 0.901 422 G HN 0.242 nan 8.290 nan 0.000 0.519 423 R N -0.658 119.815 120.500 -0.045 0.000 2.538 423 R HA 0.238 4.578 4.340 0.000 0.000 0.292 423 R C -1.932 174.328 176.300 -0.067 0.000 1.008 423 R CA -0.815 55.265 56.100 -0.034 0.000 0.896 423 R CB 1.749 32.075 30.300 0.045 0.000 1.187 423 R HN 0.591 nan 8.270 nan 0.000 0.440 424 Y N 3.150 123.358 120.300 -0.153 0.000 2.535 424 Y HA 0.214 4.764 4.550 0.000 0.000 0.349 424 Y C -0.224 175.513 175.900 -0.272 0.000 0.992 424 Y CA -0.380 57.617 58.100 -0.171 0.000 1.248 424 Y CB 0.738 39.123 38.460 -0.124 0.000 1.124 424 Y HN 0.245 nan 8.280 nan 0.000 0.520 425 V N 8.497 128.042 119.914 -0.615 0.000 2.488 425 V HA 0.006 4.126 4.120 0.000 0.000 0.277 425 V C 0.970 176.737 176.094 -0.544 0.000 1.046 425 V CA 0.161 62.014 62.300 -0.746 0.000 0.986 425 V CB 0.983 32.204 31.823 -1.005 0.000 0.989 425 V HN 0.918 nan 8.190 nan 0.000 0.475 426 L N 3.766 124.742 121.223 -0.412 0.000 2.286 426 L HA 0.299 4.639 4.340 0.000 0.000 0.203 426 L C 1.923 178.622 176.870 -0.286 0.000 1.068 426 L CA 0.920 55.608 54.840 -0.254 0.000 0.811 426 L CB -0.525 41.440 42.059 -0.157 0.000 0.989 426 L HN 0.951 nan 8.230 nan 0.000 0.467 427 G N 2.148 110.723 108.800 -0.374 0.000 2.341 427 G HA2 -0.294 3.666 3.960 0.000 0.000 0.292 427 G HA3 -0.294 3.666 3.960 0.000 0.000 0.292 427 G C 0.222 175.163 174.900 0.068 0.000 1.021 427 G CA 0.954 45.929 45.100 -0.208 0.000 0.905 427 G HN 0.616 nan 8.290 nan 0.000 0.508 428 R N -2.613 117.921 120.500 0.056 0.000 2.752 428 R HA 0.720 5.060 4.340 0.000 0.000 0.277 428 R C -0.310 175.990 176.300 -0.001 0.000 1.024 428 R CA -0.574 55.569 56.100 0.073 0.000 0.866 428 R CB 0.152 30.471 30.300 0.032 0.000 1.278 428 R HN 1.212 nan 8.270 nan 0.000 0.473 429 A N 1.097 123.913 122.820 -0.006 0.000 2.404 429 A HA 0.532 4.852 4.320 0.000 0.000 0.273 429 A C 0.322 177.878 177.584 -0.048 0.000 1.144 429 A CA -0.059 51.914 52.037 -0.107 0.000 0.806 429 A CB 0.068 19.061 19.000 -0.012 0.000 1.080 429 A HN 0.858 nan 8.150 nan 0.000 0.509 430 V N 0.417 120.228 119.914 -0.172 0.000 3.181 430 V HA 0.837 4.957 4.120 0.000 0.000 0.308 430 V C -0.609 175.499 176.094 0.025 0.000 1.214 430 V CA -0.865 61.398 62.300 -0.061 0.000 1.053 430 V CB 1.619 33.346 31.823 -0.160 0.000 1.069 430 V HN 0.611 nan 8.190 nan 0.000 0.441 431 V N 1.885 121.855 119.914 0.094 0.000 2.448 431 V HA 0.855 4.975 4.120 0.000 0.000 0.295 431 V C 0.334 176.387 176.094 -0.069 0.000 1.025 431 V CA 0.569 62.905 62.300 0.060 0.000 0.859 431 V CB 1.306 33.172 31.823 0.073 0.000 0.988 431 V HN 1.402 nan 8.190 nan 0.000 0.431 432 T N 0.502 114.918 114.554 -0.229 0.000 2.778 432 T HA 0.627 4.977 4.350 0.000 0.000 0.293 432 T C 0.143 174.253 174.700 -0.983 0.000 1.144 432 T CA -0.085 61.714 62.100 -0.502 0.000 1.010 432 T CB 1.717 70.533 68.868 -0.087 0.000 1.325 432 T HN 0.825 nan 8.240 nan 0.000 0.515 433 S N 0.041 115.198 115.700 -0.905 0.000 2.633 433 S HA 0.259 4.730 4.470 0.000 0.000 0.257 433 S C 1.620 176.091 174.600 -0.216 0.000 1.265 433 S CA 0.311 58.243 58.200 -0.448 0.000 0.980 433 S CB -0.161 63.025 63.200 -0.024 0.000 1.017 433 S HN 1.336 nan 8.310 nan 0.000 0.577 434 T N -2.168 112.324 114.554 -0.103 0.000 3.113 434 T HA 0.134 4.485 4.350 0.000 0.000 0.263 434 T C 0.770 175.433 174.700 -0.061 0.000 1.143 434 T CA 0.339 62.386 62.100 -0.089 0.000 1.090 434 T CB -0.480 68.352 68.868 -0.059 0.000 0.922 434 T HN 0.635 nan 8.240 nan 0.000 0.521 435 R N 2.027 122.505 120.500 -0.037 0.000 2.835 435 R HA 0.309 4.649 4.340 0.000 0.000 0.290 435 R C -2.844 173.445 176.300 -0.018 0.000 1.410 435 R CA -1.726 54.361 56.100 -0.022 0.000 1.590 435 R CB 1.084 31.382 30.300 -0.004 0.000 1.288 435 R HN 0.373 nan 8.270 nan 0.000 0.637 436 P HA 0.047 nan 4.420 nan 0.000 0.271 436 P C 0.626 177.897 177.300 -0.049 0.000 1.218 436 P CA 0.575 63.659 63.100 -0.026 0.000 0.780 436 P CB 1.135 32.833 31.700 -0.002 0.000 0.901 437 G N 1.817 110.569 108.800 -0.080 0.000 2.147 437 G HA2 -0.265 3.695 3.960 0.000 0.000 0.244 437 G HA3 -0.265 3.695 3.960 0.000 0.000 0.244 437 G C 0.778 175.607 174.900 -0.118 0.000 1.005 437 G CA 0.211 45.227 45.100 -0.140 0.000 0.713 437 G HN 0.501 nan 8.290 nan 0.000 0.515 438 L N 0.652 121.831 121.223 -0.073 0.000 2.353 438 L HA 0.003 4.343 4.340 0.000 0.000 0.220 438 L C 2.426 179.253 176.870 -0.071 0.000 1.133 438 L CA 1.614 56.419 54.840 -0.057 0.000 0.798 438 L CB -0.292 41.751 42.059 -0.028 0.000 0.922 438 L HN 0.531 nan 8.230 nan 0.000 0.445 439 D N -0.624 119.718 120.400 -0.096 0.000 2.340 439 D HA -0.031 4.609 4.640 0.000 0.000 0.220 439 D C 0.735 176.935 176.300 -0.167 0.000 1.039 439 D CA 0.099 54.036 54.000 -0.104 0.000 0.866 439 D CB -0.090 40.658 40.800 -0.087 0.000 0.913 439 D HN 0.052 nan 8.370 nan 0.000 0.523 440 V N 2.386 122.161 119.914 -0.232 0.000 2.488 440 V HA 0.180 4.300 4.120 0.000 0.000 0.277 440 V C -2.034 173.962 176.094 -0.163 0.000 1.046 440 V CA -1.313 60.788 62.300 -0.333 0.000 0.986 440 V CB 1.158 32.691 31.823 -0.484 0.000 0.989 440 V HN -0.009 nan 8.190 nan 0.000 0.475 441 P HA 0.256 nan 4.420 nan 0.000 0.268 441 P C 0.915 178.205 177.300 -0.016 0.000 1.205 441 P CA 0.963 64.037 63.100 -0.042 0.000 0.771 441 P CB 0.739 32.430 31.700 -0.014 0.000 0.858 442 G N 1.739 110.540 108.800 0.001 0.000 2.179 442 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 442 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 442 G C 0.389 175.309 174.900 0.033 0.000 0.977 442 G CA -0.079 45.037 45.100 0.026 0.000 0.641 442 G HN 0.682 nan 8.290 nan 0.000 0.533 443 N N 1.183 119.884 118.700 0.001 0.000 2.521 443 N HA 0.416 5.156 4.740 0.000 0.000 0.236 443 N C 0.666 176.181 175.510 0.008 0.000 1.067 443 N CA -0.258 52.795 53.050 0.004 0.000 0.939 443 N CB 0.596 39.061 38.487 -0.036 0.000 1.201 443 N HN 0.122 nan 8.380 nan 0.000 0.511 444 D N 0.458 120.876 120.400 0.031 0.000 2.347 444 D HA -0.061 4.579 4.640 0.000 0.000 0.213 444 D C 0.014 176.315 176.300 0.001 0.000 0.985 444 D CA 0.518 54.524 54.000 0.011 0.000 0.879 444 D CB -0.053 40.751 40.800 0.006 0.000 0.919 444 D HN 0.487 nan 8.370 nan 0.000 0.526 445 N N 0.811 119.515 118.700 0.006 0.000 2.430 445 N HA 0.134 4.874 4.740 0.000 0.000 0.265 445 N C 0.662 176.166 175.510 -0.011 0.000 1.100 445 N CA -0.037 53.011 53.050 -0.004 0.000 0.961 445 N CB 1.498 39.986 38.487 0.001 0.000 1.075 445 N HN -0.103 nan 8.380 nan 0.000 0.478 446 A N 3.250 126.062 122.820 -0.013 0.000 2.119 446 A HA -0.045 4.275 4.320 0.000 0.000 0.217 446 A C 0.979 178.555 177.584 -0.014 0.000 1.153 446 A CA 0.982 53.011 52.037 -0.013 0.000 0.692 446 A CB 0.188 19.181 19.000 -0.012 0.000 0.799 446 A HN 0.673 nan 8.150 nan 0.000 0.458 447 D N -1.521 118.870 120.400 -0.016 0.000 2.407 447 D HA 0.330 4.970 4.640 0.000 0.000 0.208 447 D C 1.327 177.613 176.300 -0.023 0.000 1.083 447 D CA 1.067 55.055 54.000 -0.019 0.000 0.844 447 D CB 0.399 41.186 40.800 -0.021 0.000 0.967 447 D HN 0.481 nan 8.370 nan 0.000 0.506 448 G N 1.348 110.134 108.800 -0.024 0.000 2.601 448 G HA2 -0.331 3.629 3.960 0.000 0.000 0.261 448 G HA3 -0.331 3.629 3.960 0.000 0.000 0.261 448 G C 1.029 175.909 174.900 -0.033 0.000 1.289 448 G CA 0.032 45.116 45.100 -0.028 0.000 0.920 448 G HN 0.256 nan 8.290 nan 0.000 0.571 449 L N -0.579 120.623 121.223 -0.034 0.000 2.042 449 L HA -0.101 4.240 4.340 0.000 0.000 0.210 449 L C 3.041 179.880 176.870 -0.051 0.000 1.076 449 L CA 1.731 56.549 54.840 -0.036 0.000 0.749 449 L CB -0.671 41.377 42.059 -0.019 0.000 0.893 449 L HN 0.552 nan 8.230 nan 0.000 0.432 450 L N 0.725 121.918 121.223 -0.051 0.000 1.997 450 L HA -0.187 4.153 4.340 0.000 0.000 0.216 450 L C 2.404 179.241 176.870 -0.055 0.000 1.074 450 L CA 2.340 57.148 54.840 -0.055 0.000 0.763 450 L CB -1.228 40.805 42.059 -0.043 0.000 0.890 450 L HN 0.189 nan 8.230 nan 0.000 0.434 451 G N -0.442 108.330 108.800 -0.046 0.000 2.475 451 G HA2 -0.195 3.765 3.960 0.000 0.000 0.220 451 G HA3 -0.195 3.765 3.960 0.000 0.000 0.220 451 G C 1.149 176.014 174.900 -0.058 0.000 1.125 451 G CA 0.559 45.632 45.100 -0.045 0.000 0.755 451 G HN 0.387 nan 8.290 nan 0.000 0.565 458 I N 5.527 126.100 120.570 0.005 0.000 2.301 458 I HA 0.355 4.525 4.170 0.000 0.000 0.292 458 I C 0.193 176.310 176.117 -0.001 0.000 1.046 458 I CA -0.427 60.880 61.300 0.012 0.000 1.282 458 I CB 0.832 38.841 38.000 0.016 0.000 1.409 458 I HN 0.483 nan 8.210 nan 0.000 0.484 459 L N 8.208 129.418 121.223 -0.022 0.000 2.436 459 L HA 0.411 4.751 4.340 0.000 0.000 0.265 459 L C -1.825 175.032 176.870 -0.021 0.000 1.168 459 L CA -1.518 53.283 54.840 -0.065 0.000 0.815 459 L CB 0.130 42.078 42.059 -0.184 0.000 1.109 459 L HN 0.420 nan 8.230 nan 0.000 0.462 460 P HA 0.301 nan 4.420 nan 0.000 0.283 460 P C -0.433 176.860 177.300 -0.012 0.000 1.278 460 P CA -0.411 62.670 63.100 -0.031 0.000 0.834 460 P CB 1.227 32.924 31.700 -0.004 0.000 1.150 461 G N 0.000 108.795 108.800 -0.009 0.000 5.446 461 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 461 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 461 G CA 0.000 45.102 45.100 0.002 0.000 0.502 461 G HN 0.000 nan 8.290 nan 0.000 0.925