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 3ou5_1_A DATA FIRST_RESID 26 DATA SEQUENCE GWTGQESLSD SDPEMWELLQ REKDRQCRGL ELIASENFCS RAALEALGSC DATA SEQUENCE LNNKYSEGXX XXXXXXXXEV VDEIELLCQR RALEAFDLDP AQWGVNVQPY DATA SEQUENCE SGSPANLAVY TALLQXHDRI MGLDXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXPYKLNPKT GLIDYNQLAL TARLFRPRLI IAGTSAYARL IDYARMREVC DATA SEQUENCE DEVKAHLLAD MAHISGLVAA KVIPSPFKHA DIVTTTTHKT LRGARSGLIF DATA SEQUENCE YRKGVKAVDP XXGREIPYTF EDRINFAVFP SLQGGPHNHA IAAVAVALKQ DATA SEQUENCE ACTPMFREYS LQVLKNARAM ADALLERGYS LVSGGTDNHL VLVDLRPKGL DATA SEQUENCE DGARAERVLE LVSITANKNT CPGDRSAITP GGLRLGAPAL TSRQFREDDF DATA SEQUENCE RRVVDFIDEG VNIGLEVKSK TAKLQDFKSF LLKDSETSQR LANLRQRVEQ DATA SEQUENCE FARAFPMPGF DEH 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 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 26 G C 0.000 174.884 174.900 -0.027 0.000 0.946 26 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 27 W N 0.366 121.649 121.300 -0.028 0.000 2.453 27 W HA 0.274 4.936 4.660 0.004 0.000 0.289 27 W C 2.671 179.175 176.519 -0.025 0.000 1.215 27 W CA 3.088 60.418 57.345 -0.025 0.000 1.297 27 W CB -0.910 28.535 29.460 -0.025 0.000 1.113 27 W HN 1.052 nan 8.180 nan 0.000 0.551 28 T N -4.859 109.678 114.554 -0.029 0.000 3.038 28 T HA 0.341 4.693 4.350 0.004 0.000 0.244 28 T C 1.893 176.575 174.700 -0.029 0.000 1.016 28 T CA 1.219 63.302 62.100 -0.028 0.000 1.098 28 T CB -0.144 68.706 68.868 -0.030 0.000 0.954 28 T HN 1.877 nan 8.240 nan 0.000 0.469 29 G N 1.441 110.220 108.800 -0.034 0.000 2.136 29 G HA2 -0.242 3.720 3.960 0.004 0.000 0.242 29 G HA3 -0.242 3.720 3.960 0.004 0.000 0.242 29 G C 0.424 175.300 174.900 -0.039 0.000 0.989 29 G CA 0.442 45.520 45.100 -0.035 0.000 0.682 29 G HN 0.616 nan 8.290 nan 0.000 0.522 30 Q N -0.794 118.980 119.800 -0.044 0.000 2.140 30 Q HA 0.234 4.576 4.340 0.004 0.000 0.227 30 Q C 0.300 176.262 176.000 -0.064 0.000 0.798 30 Q CA -0.215 55.559 55.803 -0.047 0.000 0.987 30 Q CB 0.744 29.459 28.738 -0.038 0.000 1.161 30 Q HN 0.610 nan 8.270 nan 0.000 0.480 31 E N 1.991 122.150 120.200 -0.069 0.000 2.413 31 E HA 0.036 4.389 4.350 0.004 0.000 0.263 31 E C -0.036 176.492 176.600 -0.120 0.000 1.015 31 E CA 0.035 56.381 56.400 -0.090 0.000 0.916 31 E CB 0.570 30.220 29.700 -0.082 0.000 0.947 31 E HN 0.132 nan 8.360 nan 0.000 0.440 32 S N 2.426 118.028 115.700 -0.163 0.000 2.579 32 S HA -0.014 4.458 4.470 0.004 0.000 0.275 32 S C 0.940 175.382 174.600 -0.263 0.000 1.345 32 S CA -0.709 57.347 58.200 -0.240 0.000 1.031 32 S CB 0.618 63.628 63.200 -0.317 0.000 0.892 32 S HN 0.545 nan 8.310 nan 0.000 0.529 33 L N 2.859 123.901 121.223 -0.302 0.000 2.046 33 L HA -0.085 4.257 4.340 0.004 0.000 0.208 33 L C 2.727 179.398 176.870 -0.332 0.000 1.077 33 L CA 2.609 57.315 54.840 -0.223 0.000 0.747 33 L CB -1.526 40.478 42.059 -0.091 0.000 0.896 33 L HN 1.035 nan 8.230 nan 0.000 0.432 34 S N -1.565 113.636 115.700 -0.833 0.000 2.383 34 S HA -0.199 4.274 4.470 0.004 0.000 0.229 34 S C 1.730 176.063 174.600 -0.444 0.000 1.030 34 S CA 1.318 58.909 58.200 -1.015 0.000 1.002 34 S CB -0.760 61.335 63.200 -1.841 0.000 0.829 34 S HN 0.531 nan 8.310 nan 0.000 0.467 35 D N 1.939 122.126 120.400 -0.355 0.000 2.123 35 D HA -0.005 4.638 4.640 0.004 0.000 0.200 35 D C 2.446 178.667 176.300 -0.133 0.000 0.976 35 D CA 1.712 55.590 54.000 -0.204 0.000 0.831 35 D CB -0.428 40.266 40.800 -0.176 0.000 0.974 35 D HN 0.669 nan 8.370 nan 0.000 0.469 36 S N -0.783 114.840 115.700 -0.129 0.000 2.446 36 S HA -0.045 4.428 4.470 0.004 0.000 0.225 36 S C 0.716 175.288 174.600 -0.046 0.000 1.016 36 S CA 0.273 58.426 58.200 -0.078 0.000 0.943 36 S CB 0.556 63.712 63.200 -0.074 0.000 0.786 36 S HN -0.023 nan 8.310 nan 0.000 0.508 37 D N 1.291 121.670 120.400 -0.036 0.000 2.517 37 D HA 0.374 5.016 4.640 0.004 0.000 0.263 37 D C -2.496 173.841 176.300 0.063 0.000 1.233 37 D CA -2.018 51.990 54.000 0.013 0.000 0.849 37 D CB 1.450 42.265 40.800 0.025 0.000 1.261 37 D HN -0.052 nan 8.370 nan 0.000 0.516 38 P HA -0.097 nan 4.420 nan 0.000 0.217 38 P C 1.267 178.646 177.300 0.132 0.000 1.150 38 P CA 0.752 63.916 63.100 0.106 0.000 0.832 38 P CB 0.557 32.290 31.700 0.054 0.000 0.787 39 E N -0.721 119.527 120.200 0.080 0.000 2.058 39 E HA -0.239 4.113 4.350 0.004 0.000 0.194 39 E C 1.921 178.562 176.600 0.069 0.000 0.997 39 E CA 1.376 57.813 56.400 0.062 0.000 0.801 39 E CB -0.411 29.311 29.700 0.038 0.000 0.746 39 E HN -0.005 nan 8.360 nan 0.000 0.450 40 M N 0.338 119.988 119.600 0.084 0.000 2.132 40 M HA -0.107 4.376 4.480 0.004 0.000 0.263 40 M C 1.904 178.275 176.300 0.118 0.000 1.065 40 M CA 1.553 56.903 55.300 0.083 0.000 1.122 40 M CB -0.695 31.952 32.600 0.078 0.000 1.365 40 M HN 0.377 nan 8.290 nan 0.000 0.411 41 W N 0.920 122.200 121.300 -0.033 0.000 2.321 41 W HA -0.308 4.354 4.660 0.004 0.000 0.306 41 W C 1.840 178.352 176.519 -0.011 0.000 1.217 41 W CA 2.216 59.538 57.345 -0.038 0.000 1.257 41 W CB -0.274 29.152 29.460 -0.056 0.000 1.145 41 W HN 0.434 nan 8.180 nan 0.000 0.509 42 E N 0.449 120.664 120.200 0.025 0.000 2.107 42 E HA -0.167 4.185 4.350 0.004 0.000 0.191 42 E C 2.297 178.841 176.600 -0.093 0.000 0.982 42 E CA 1.367 57.732 56.400 -0.059 0.000 0.809 42 E CB -0.861 28.852 29.700 0.023 0.000 0.756 42 E HN 0.296 nan 8.360 nan 0.000 0.459 43 L N 0.183 121.373 121.223 -0.054 0.000 2.042 43 L HA -0.195 4.147 4.340 0.004 0.000 0.210 43 L C 2.449 179.261 176.870 -0.096 0.000 1.076 43 L CA 1.156 55.964 54.840 -0.053 0.000 0.749 43 L CB -0.481 41.566 42.059 -0.019 0.000 0.893 43 L HN 0.270 nan 8.230 nan 0.000 0.432 44 L N -1.022 120.107 121.223 -0.155 0.000 2.056 44 L HA -0.207 4.135 4.340 0.004 0.000 0.207 44 L C 2.716 179.431 176.870 -0.259 0.000 1.078 44 L CA 1.220 55.941 54.840 -0.200 0.000 0.749 44 L CB -0.694 41.214 42.059 -0.252 0.000 0.901 44 L HN 0.377 nan 8.230 nan 0.000 0.433 45 Q N 0.077 119.649 119.800 -0.381 0.000 2.084 45 Q HA -0.203 4.140 4.340 0.004 0.000 0.202 45 Q C 2.352 178.258 176.000 -0.155 0.000 0.978 45 Q CA 1.346 56.968 55.803 -0.302 0.000 0.844 45 Q CB -0.171 28.372 28.738 -0.324 0.000 0.898 45 Q HN 0.484 nan 8.270 nan 0.000 0.426 46 R N 0.628 121.056 120.500 -0.121 0.000 2.080 46 R HA -0.195 4.148 4.340 0.004 0.000 0.236 46 R C 2.278 178.545 176.300 -0.055 0.000 1.137 46 R CA 1.609 57.667 56.100 -0.070 0.000 0.943 46 R CB -0.189 30.080 30.300 -0.050 0.000 0.846 46 R HN 0.177 nan 8.270 nan 0.000 0.431 47 E N 1.040 121.205 120.200 -0.057 0.000 2.077 47 E HA -0.227 4.126 4.350 0.004 0.000 0.193 47 E C 1.752 178.332 176.600 -0.033 0.000 0.989 47 E CA 1.592 57.972 56.400 -0.032 0.000 0.800 47 E CB 0.003 29.690 29.700 -0.023 0.000 0.746 47 E HN -0.003 nan 8.360 nan 0.000 0.452 48 K N 0.674 121.036 120.400 -0.064 0.000 2.057 48 K HA -0.176 4.146 4.320 0.004 0.000 0.207 48 K C 1.818 178.386 176.600 -0.054 0.000 1.049 48 K CA 1.922 58.172 56.287 -0.062 0.000 0.931 48 K CB -0.677 31.768 32.500 -0.091 0.000 0.714 48 K HN 0.225 nan 8.250 nan 0.000 0.440 49 D N -0.371 119.997 120.400 -0.054 0.000 2.144 49 D HA -0.159 4.484 4.640 0.004 0.000 0.199 49 D C 1.988 178.272 176.300 -0.027 0.000 0.984 49 D CA 1.107 55.083 54.000 -0.040 0.000 0.834 49 D CB -0.009 40.770 40.800 -0.036 0.000 0.955 49 D HN 0.200 nan 8.370 nan 0.000 0.465 50 R N -0.179 120.310 120.500 -0.019 0.000 2.091 50 R HA -0.165 4.178 4.340 0.004 0.000 0.238 50 R C 2.248 178.554 176.300 0.010 0.000 1.136 50 R CA 1.554 57.652 56.100 -0.002 0.000 0.959 50 R CB -0.069 30.234 30.300 0.004 0.000 0.856 50 R HN 0.374 nan 8.270 nan 0.000 0.437 51 Q N -0.681 119.125 119.800 0.010 0.000 2.079 51 Q HA -0.147 4.195 4.340 0.004 0.000 0.200 51 Q C 2.394 178.360 176.000 -0.057 0.000 0.974 51 Q CA 1.534 57.355 55.803 0.030 0.000 0.840 51 Q CB -0.036 28.737 28.738 0.058 0.000 0.898 51 Q HN 0.426 nan 8.270 nan 0.000 0.430 52 C N 0.883 120.132 119.300 -0.086 0.000 2.425 52 C HA -0.117 4.346 4.460 0.004 0.000 0.277 52 C C 2.481 177.447 174.990 -0.039 0.000 1.280 52 C CA 1.196 60.156 59.018 -0.096 0.000 1.744 52 C CB -0.893 26.802 27.740 -0.075 0.000 1.989 52 C HN 0.515 nan 8.230 nan 0.000 0.491 53 R N 0.965 121.455 120.500 -0.017 0.000 2.297 53 R HA 0.241 4.583 4.340 0.004 0.000 0.197 53 R C 0.891 177.199 176.300 0.013 0.000 0.943 53 R CA 0.801 56.903 56.100 0.003 0.000 1.038 53 R CB -0.168 30.132 30.300 -0.001 0.000 0.957 53 R HN 0.413 nan 8.270 nan 0.000 0.484 54 G N 0.727 109.536 108.800 0.015 0.000 2.491 54 G HA2 0.535 4.498 3.960 0.004 0.000 0.327 54 G HA3 0.535 4.498 3.960 0.004 0.000 0.327 54 G C -1.040 173.877 174.900 0.029 0.000 1.189 54 G CA -1.008 44.107 45.100 0.025 0.000 0.956 54 G HN 0.088 nan 8.290 nan 0.000 0.491 55 L N 1.099 122.335 121.223 0.020 0.000 2.283 55 L HA 0.290 4.632 4.340 0.004 0.000 0.281 55 L C -0.213 176.646 176.870 -0.017 0.000 1.033 55 L CA -0.702 54.127 54.840 -0.018 0.000 0.848 55 L CB 1.465 43.535 42.059 0.018 0.000 1.226 55 L HN 0.446 nan 8.230 nan 0.000 0.429 56 E N 3.603 123.805 120.200 0.002 0.000 2.070 56 E HA 0.176 4.528 4.350 0.004 0.000 0.282 56 E C 0.006 176.587 176.600 -0.031 0.000 1.104 56 E CA 0.182 56.592 56.400 0.016 0.000 0.876 56 E CB 0.728 30.466 29.700 0.063 0.000 1.055 56 E HN 0.508 nan 8.360 nan 0.000 0.401 57 L N 5.053 126.270 121.223 -0.011 0.000 2.769 57 L HA 0.353 4.696 4.340 0.004 0.000 0.240 57 L C 0.241 177.121 176.870 0.016 0.000 1.163 57 L CA -0.313 54.535 54.840 0.012 0.000 0.962 57 L CB 0.129 42.202 42.059 0.024 0.000 1.258 57 L HN 0.538 nan 8.230 nan 0.000 0.513 58 I N 0.983 121.554 120.570 0.002 0.000 2.581 58 I HA -0.053 4.119 4.170 0.004 0.000 0.285 58 I C 1.636 177.773 176.117 0.033 0.000 1.129 58 I CA 0.020 61.329 61.300 0.015 0.000 1.397 58 I CB 1.328 39.334 38.000 0.010 0.000 1.399 58 I HN 0.168 nan 8.210 nan 0.000 0.537 59 A N 4.521 127.380 122.820 0.065 0.000 2.125 59 A HA -0.140 4.183 4.320 0.004 0.000 0.219 59 A C 1.965 179.677 177.584 0.212 0.000 1.156 59 A CA 1.732 53.846 52.037 0.127 0.000 0.671 59 A CB -0.395 18.647 19.000 0.070 0.000 0.794 59 A HN 0.784 nan 8.150 nan 0.000 0.459 60 S N -1.334 114.451 115.700 0.142 0.000 2.557 60 S HA 0.255 4.727 4.470 0.004 0.000 0.223 60 S C 0.251 174.813 174.600 -0.063 0.000 0.969 60 S CA -0.485 57.752 58.200 0.062 0.000 0.927 60 S CB 0.315 63.583 63.200 0.113 0.000 0.806 60 S HN 0.416 nan 8.310 nan 0.000 0.489 61 E N 1.666 121.832 120.200 -0.056 0.000 2.232 61 E HA 0.559 4.912 4.350 0.004 0.000 0.264 61 E C -0.644 175.833 176.600 -0.206 0.000 0.973 61 E CA -0.481 55.841 56.400 -0.130 0.000 0.849 61 E CB 1.463 31.069 29.700 -0.158 0.000 1.198 61 E HN 0.237 nan 8.360 nan 0.000 0.407 62 N N 0.030 118.543 118.700 -0.311 0.000 3.308 62 N HA 0.306 5.048 4.740 0.004 0.000 0.276 62 N C -1.787 173.400 175.510 -0.538 0.000 1.533 62 N CA -0.442 52.376 53.050 -0.387 0.000 0.878 62 N CB 0.768 39.194 38.487 -0.102 0.000 1.566 62 N HN 0.155 nan 8.380 nan 0.000 0.546 63 F N 0.998 120.961 119.950 0.023 0.000 2.403 63 F HA 0.394 4.924 4.527 0.004 0.000 0.355 63 F C 0.798 176.595 175.800 -0.005 0.000 1.119 63 F CA -0.847 57.157 58.000 0.007 0.000 1.007 63 F CB 0.901 39.897 39.000 -0.008 0.000 1.194 63 F HN 0.263 nan 8.300 nan 0.000 0.443 64 C N 3.607 122.997 119.300 0.152 0.000 2.642 64 C HA 0.385 4.848 4.460 0.004 0.000 0.420 64 C C 0.989 176.004 174.990 0.042 0.000 1.349 64 C CA -0.410 58.657 59.018 0.082 0.000 1.821 64 C CB -0.838 26.948 27.740 0.076 0.000 2.637 64 C HN 0.937 nan 8.230 nan 0.000 0.605 65 S N 5.643 121.343 115.700 -0.000 0.000 2.572 65 S HA 0.108 4.580 4.470 0.004 0.000 0.279 65 S C 1.313 175.841 174.600 -0.121 0.000 1.341 65 S CA -0.051 58.116 58.200 -0.056 0.000 1.043 65 S CB 0.474 63.640 63.200 -0.056 0.000 0.887 65 S HN 0.950 nan 8.310 nan 0.000 0.516 66 R N 2.089 122.444 120.500 -0.241 0.000 2.113 66 R HA -0.213 4.129 4.340 0.004 0.000 0.244 66 R C 2.283 178.380 176.300 -0.338 0.000 1.142 66 R CA 1.927 57.719 56.100 -0.514 0.000 0.953 66 R CB -1.152 28.771 30.300 -0.629 0.000 0.860 66 R HN 0.885 nan 8.270 nan 0.000 0.438 67 A N 0.447 123.153 122.820 -0.189 0.000 1.902 67 A HA -0.066 4.257 4.320 0.004 0.000 0.217 67 A C 2.375 179.935 177.584 -0.041 0.000 1.181 67 A CA 1.624 53.602 52.037 -0.100 0.000 0.623 67 A CB -0.767 18.190 19.000 -0.071 0.000 0.818 67 A HN 0.575 nan 8.150 nan 0.000 0.443 68 A N -0.218 122.582 122.820 -0.033 0.000 1.933 68 A HA -0.025 4.298 4.320 0.004 0.000 0.218 68 A C 2.130 179.743 177.584 0.049 0.000 1.175 68 A CA 1.472 53.512 52.037 0.006 0.000 0.628 68 A CB -0.595 18.409 19.000 0.005 0.000 0.814 68 A HN 0.476 nan 8.150 nan 0.000 0.444 69 L N -0.743 120.516 121.223 0.059 0.000 2.141 69 L HA -0.171 4.172 4.340 0.004 0.000 0.209 69 L C 2.523 179.547 176.870 0.256 0.000 1.094 69 L CA 1.306 56.251 54.840 0.175 0.000 0.763 69 L CB -0.569 41.654 42.059 0.273 0.000 0.908 69 L HN 0.462 nan 8.230 nan 0.000 0.437 70 E N 0.390 120.715 120.200 0.207 0.000 2.077 70 E HA -0.210 4.142 4.350 0.004 0.000 0.193 70 E C 2.366 179.061 176.600 0.159 0.000 0.989 70 E CA 1.155 57.706 56.400 0.251 0.000 0.800 70 E CB -0.144 29.654 29.700 0.162 0.000 0.746 70 E HN 0.502 nan 8.360 nan 0.000 0.452 71 A N 1.394 124.279 122.820 0.109 0.000 1.902 71 A HA -0.184 4.138 4.320 0.004 0.000 0.217 71 A C 2.197 179.856 177.584 0.125 0.000 1.181 71 A CA 1.132 53.224 52.037 0.092 0.000 0.623 71 A CB -0.610 18.426 19.000 0.060 0.000 0.818 71 A HN 0.234 nan 8.150 nan 0.000 0.443 72 L N -0.216 121.090 121.223 0.139 0.000 2.131 72 L HA -0.016 4.326 4.340 0.004 0.000 0.210 72 L C 1.902 178.884 176.870 0.187 0.000 1.092 72 L CA 1.976 56.930 54.840 0.190 0.000 0.759 72 L CB -0.410 41.745 42.059 0.161 0.000 0.903 72 L HN 0.289 nan 8.230 nan 0.000 0.435 73 G N -1.021 107.863 108.800 0.139 0.000 3.702 73 G HA2 0.217 4.179 3.960 0.004 0.000 0.288 73 G HA3 0.217 4.179 3.960 0.004 0.000 0.288 73 G C 0.286 175.216 174.900 0.051 0.000 1.193 73 G CA 0.379 45.526 45.100 0.078 0.000 0.952 73 G HN 0.478 nan 8.290 nan 0.000 0.544 74 S N -1.191 114.546 115.700 0.061 0.000 2.713 74 S HA 0.181 4.653 4.470 0.004 0.000 0.277 74 S C 1.823 176.431 174.600 0.013 0.000 1.168 74 S CA 0.003 58.231 58.200 0.048 0.000 0.994 74 S CB 0.857 64.098 63.200 0.067 0.000 1.054 74 S HN 0.672 nan 8.310 nan 0.000 0.555 75 C N -0.169 119.140 119.300 0.014 0.000 2.485 75 C HA 0.222 4.685 4.460 0.004 0.000 0.283 75 C C 2.072 177.066 174.990 0.007 0.000 1.478 75 C CA -0.247 58.771 59.018 0.000 0.000 1.741 75 C CB -2.234 25.508 27.740 0.004 0.000 1.675 75 C HN 0.758 nan 8.230 nan 0.000 0.573 76 L N 1.349 122.592 121.223 0.033 0.000 2.362 76 L HA -0.072 4.271 4.340 0.004 0.000 0.219 76 L C 2.504 179.412 176.870 0.064 0.000 1.134 76 L CA 0.920 55.798 54.840 0.063 0.000 0.807 76 L CB -0.788 41.334 42.059 0.105 0.000 0.927 76 L HN 0.486 nan 8.230 nan 0.000 0.447 77 N N 0.572 119.237 118.700 -0.057 0.000 2.192 77 N HA -0.187 4.556 4.740 0.004 0.000 0.188 77 N C 1.289 176.746 175.510 -0.087 0.000 1.013 77 N CA 1.231 54.151 53.050 -0.217 0.000 0.863 77 N CB -0.177 38.122 38.487 -0.314 0.000 0.990 77 N HN 0.481 nan 8.380 nan 0.000 0.430 78 N N 0.803 119.476 118.700 -0.044 0.000 2.409 78 N HA -0.058 4.684 4.740 0.004 0.000 0.179 78 N C 0.764 176.271 175.510 -0.004 0.000 1.032 78 N CA 0.660 53.696 53.050 -0.024 0.000 0.898 78 N CB -0.052 38.424 38.487 -0.019 0.000 0.971 78 N HN 0.317 nan 8.380 nan 0.000 0.441 79 K N 0.792 121.199 120.400 0.012 0.000 2.273 79 K HA 0.426 4.748 4.320 0.004 0.000 0.287 79 K C -0.440 176.174 176.600 0.023 0.000 1.089 79 K CA -0.449 55.848 56.287 0.016 0.000 0.909 79 K CB -1.626 30.886 32.500 0.019 0.000 1.123 79 K HN 0.305 nan 8.250 nan 0.000 0.473 80 Y N 0.012 120.320 120.300 0.013 0.000 2.327 80 Y HA 0.684 5.236 4.550 0.004 0.000 0.336 80 Y C 0.734 176.633 175.900 -0.002 0.000 1.035 80 Y CA -0.798 57.310 58.100 0.012 0.000 1.165 80 Y CB 0.304 38.771 38.460 0.012 0.000 1.181 80 Y HN 1.265 nan 8.280 nan 0.000 0.494 81 S N 1.556 117.247 115.700 -0.016 0.000 2.618 81 S HA 0.840 5.312 4.470 0.004 0.000 0.277 81 S C -0.495 174.043 174.600 -0.103 0.000 1.138 81 S CA -0.377 57.794 58.200 -0.048 0.000 0.844 81 S CB 1.717 64.889 63.200 -0.047 0.000 1.127 81 S HN 1.400 nan 8.310 nan 0.000 0.474 82 E N -0.905 119.200 120.200 -0.159 0.000 2.437 82 E HA 0.773 5.125 4.350 0.004 0.000 0.280 82 E C -0.242 176.126 176.600 -0.387 0.000 1.044 82 E CA -0.861 55.322 56.400 -0.362 0.000 0.826 82 E CB 1.224 30.700 29.700 -0.372 0.000 1.358 82 E HN 2.101 nan 8.360 nan 0.000 0.459 95 V N 1.620 121.534 119.914 0.000 0.000 2.488 95 V HA 0.447 4.569 4.120 0.004 0.000 0.246 95 V C 3.015 179.109 176.094 -0.000 0.000 1.046 95 V CA 3.425 65.725 62.300 0.001 0.000 1.053 95 V CB -0.968 30.858 31.823 0.004 0.000 0.679 95 V HN 1.173 nan 8.190 nan 0.000 0.458 96 V N -0.451 119.462 119.914 -0.001 0.000 2.237 96 V HA -0.353 3.769 4.120 0.004 0.000 0.245 96 V C 2.321 178.408 176.094 -0.012 0.000 1.046 96 V CA 3.158 65.455 62.300 -0.005 0.000 1.007 96 V CB -0.940 30.880 31.823 -0.006 0.000 0.638 96 V HN 0.507 nan 8.190 nan 0.000 0.445 97 D N 0.042 120.433 120.400 -0.014 0.000 2.170 97 D HA -0.230 4.412 4.640 0.004 0.000 0.193 97 D C 2.293 178.586 176.300 -0.011 0.000 1.004 97 D CA 2.207 56.197 54.000 -0.015 0.000 0.860 97 D CB -0.164 40.629 40.800 -0.011 0.000 0.931 97 D HN 0.751 nan 8.370 nan 0.000 0.448 98 E N 0.428 120.623 120.200 -0.007 0.000 2.118 98 E HA -0.172 4.180 4.350 0.004 0.000 0.195 98 E C 2.339 178.933 176.600 -0.009 0.000 0.992 98 E CA 1.301 57.698 56.400 -0.006 0.000 0.804 98 E CB -0.945 28.753 29.700 -0.003 0.000 0.741 98 E HN 0.246 nan 8.360 nan 0.000 0.458 99 I N 1.080 121.644 120.570 -0.009 0.000 2.163 99 I HA -0.149 4.024 4.170 0.004 0.000 0.240 99 I C 2.782 178.887 176.117 -0.020 0.000 1.081 99 I CA 1.731 63.024 61.300 -0.011 0.000 1.353 99 I CB -0.646 37.350 38.000 -0.006 0.000 1.054 99 I HN 0.771 nan 8.210 nan 0.000 0.407 100 E N 0.729 120.914 120.200 -0.026 0.000 2.085 100 E HA -0.248 4.105 4.350 0.004 0.000 0.194 100 E C 2.219 178.801 176.600 -0.030 0.000 0.994 100 E CA 1.697 58.076 56.400 -0.035 0.000 0.801 100 E CB -0.306 29.368 29.700 -0.042 0.000 0.743 100 E HN 0.609 nan 8.360 nan 0.000 0.453 101 L N 0.124 121.335 121.223 -0.020 0.000 2.056 101 L HA -0.133 4.209 4.340 0.004 0.000 0.207 101 L C 2.568 179.429 176.870 -0.014 0.000 1.078 101 L CA 0.526 55.358 54.840 -0.013 0.000 0.749 101 L CB -0.437 41.618 42.059 -0.007 0.000 0.901 101 L HN 0.304 nan 8.230 nan 0.000 0.433 102 L N -0.288 120.926 121.223 -0.015 0.000 1.989 102 L HA -0.288 4.054 4.340 0.004 0.000 0.211 102 L C 2.678 179.534 176.870 -0.022 0.000 1.071 102 L CA 1.854 56.684 54.840 -0.016 0.000 0.749 102 L CB -0.854 41.196 42.059 -0.015 0.000 0.890 102 L HN 0.332 nan 8.230 nan 0.000 0.431 103 C N -0.432 118.852 119.300 -0.027 0.000 2.413 103 C HA -0.214 4.248 4.460 0.004 0.000 0.276 103 C C 2.793 177.760 174.990 -0.038 0.000 1.236 103 C CA 1.404 60.401 59.018 -0.034 0.000 1.735 103 C CB -0.859 26.856 27.740 -0.042 0.000 2.031 103 C HN 0.687 nan 8.230 nan 0.000 0.474 104 Q N -0.347 119.428 119.800 -0.042 0.000 2.061 104 Q HA -0.209 4.134 4.340 0.004 0.000 0.204 104 Q C 2.517 178.505 176.000 -0.020 0.000 0.984 104 Q CA 1.804 57.579 55.803 -0.046 0.000 0.846 104 Q CB -0.249 28.468 28.738 -0.035 0.000 0.902 104 Q HN 0.666 nan 8.270 nan 0.000 0.421 105 R N 0.213 120.705 120.500 -0.012 0.000 2.081 105 R HA -0.084 4.258 4.340 0.004 0.000 0.235 105 R C 2.274 178.571 176.300 -0.006 0.000 1.131 105 R CA 1.158 57.255 56.100 -0.005 0.000 0.960 105 R CB -0.148 30.147 30.300 -0.008 0.000 0.856 105 R HN 0.164 nan 8.270 nan 0.000 0.436 106 R N 0.176 120.667 120.500 -0.014 0.000 2.092 106 R HA -0.026 4.316 4.340 0.004 0.000 0.231 106 R C 2.309 178.610 176.300 0.003 0.000 1.119 106 R CA 1.165 57.249 56.100 -0.025 0.000 0.970 106 R CB -0.255 30.023 30.300 -0.037 0.000 0.864 106 R HN 0.194 nan 8.270 nan 0.000 0.440 107 A N 1.147 123.997 122.820 0.050 0.000 1.883 107 A HA -0.163 4.159 4.320 0.004 0.000 0.217 107 A C 2.099 179.864 177.584 0.302 0.000 1.186 107 A CA 1.324 53.482 52.037 0.200 0.000 0.624 107 A CB -0.601 18.453 19.000 0.089 0.000 0.822 107 A HN 0.198 nan 8.150 nan 0.000 0.444 108 L N -1.081 120.242 121.223 0.166 0.000 2.093 108 L HA -0.149 4.193 4.340 0.004 0.000 0.208 108 L C 2.623 179.475 176.870 -0.030 0.000 1.085 108 L CA 1.532 56.425 54.840 0.087 0.000 0.755 108 L CB -0.613 41.481 42.059 0.059 0.000 0.904 108 L HN 0.538 nan 8.230 nan 0.000 0.435 109 E N 0.818 120.997 120.200 -0.035 0.000 2.038 109 E HA -0.264 4.088 4.350 0.004 0.000 0.195 109 E C 2.264 178.760 176.600 -0.175 0.000 1.000 109 E CA 1.356 57.703 56.400 -0.089 0.000 0.803 109 E CB -0.025 29.631 29.700 -0.074 0.000 0.750 109 E HN 0.454 nan 8.360 nan 0.000 0.448 110 A N -0.079 122.606 122.820 -0.224 0.000 2.024 110 A HA -0.153 4.169 4.320 0.004 0.000 0.220 110 A C 1.457 178.575 177.584 -0.777 0.000 1.164 110 A CA 1.204 52.951 52.037 -0.484 0.000 0.643 110 A CB -0.433 18.232 19.000 -0.557 0.000 0.806 110 A HN 0.312 nan 8.150 nan 0.000 0.451 111 F N -1.234 118.522 119.950 -0.323 0.000 2.639 111 F HA 0.245 4.774 4.527 0.004 0.000 0.302 111 F C 0.465 175.941 175.800 -0.539 0.000 1.097 111 F CA -0.172 57.505 58.000 -0.539 0.000 1.294 111 F CB 0.098 38.475 39.000 -1.038 0.000 1.027 111 F HN 0.275 nan 8.300 nan 0.000 0.550 112 D N 1.534 121.777 120.400 -0.261 0.000 2.716 112 D HA -0.201 4.442 4.640 0.004 0.000 0.239 112 D C -0.821 175.359 176.300 -0.201 0.000 1.125 112 D CA 0.455 54.342 54.000 -0.189 0.000 0.681 112 D CB -1.027 39.684 40.800 -0.148 0.000 1.070 112 D HN 0.213 nan 8.370 nan 0.000 0.432 113 L N 0.267 121.360 121.223 -0.216 0.000 2.325 113 L HA 0.435 4.777 4.340 0.004 0.000 0.278 113 L C 0.598 177.483 176.870 0.025 0.000 1.023 113 L CA -1.062 53.669 54.840 -0.182 0.000 0.811 113 L CB 1.493 43.312 42.059 -0.400 0.000 1.249 113 L HN 0.032 nan 8.230 nan 0.000 0.431 114 D N 3.875 124.366 120.400 0.152 0.000 2.325 114 D HA 0.144 4.786 4.640 0.004 0.000 0.251 114 D C -1.734 174.659 176.300 0.155 0.000 1.196 114 D CA -1.797 52.281 54.000 0.130 0.000 0.866 114 D CB 1.886 42.760 40.800 0.122 0.000 1.101 114 D HN 0.196 nan 8.370 nan 0.000 0.476 115 P HA -0.097 nan 4.420 nan 0.000 0.223 115 P C 0.745 178.091 177.300 0.078 0.000 1.144 115 P CA 0.846 63.999 63.100 0.089 0.000 0.783 115 P CB 0.241 31.975 31.700 0.057 0.000 0.771 116 A N -0.554 122.307 122.820 0.068 0.000 2.016 116 A HA -0.139 4.183 4.320 0.004 0.000 0.217 116 A C 2.001 179.604 177.584 0.033 0.000 1.162 116 A CA 1.163 53.232 52.037 0.053 0.000 0.662 116 A CB -0.675 18.353 19.000 0.046 0.000 0.812 116 A HN 0.236 nan 8.150 nan 0.000 0.450 117 Q N -3.005 116.806 119.800 0.019 0.000 2.350 117 Q HA 0.122 4.464 4.340 0.004 0.000 0.225 117 Q C -0.809 174.924 176.000 -0.445 0.000 0.878 117 Q CA -0.060 55.654 55.803 -0.149 0.000 0.935 117 Q CB 0.530 29.192 28.738 -0.126 0.000 1.099 117 Q HN 0.727 nan 8.270 nan 0.000 0.527 118 W N -0.113 121.171 121.300 -0.028 0.000 2.883 118 W HA 0.620 5.283 4.660 0.003 0.000 0.335 118 W C -0.085 176.339 176.519 -0.158 0.000 1.083 118 W CA -0.850 56.443 57.345 -0.087 0.000 1.233 118 W CB 1.670 31.098 29.460 -0.054 0.000 1.412 118 W HN -0.087 nan 8.180 nan 0.000 0.490 119 G N 0.525 109.195 108.800 -0.216 0.000 2.597 119 G HA2 0.690 4.653 3.960 0.004 0.000 0.317 119 G HA3 0.690 4.653 3.960 0.004 0.000 0.317 119 G C -1.835 172.680 174.900 -0.641 0.000 1.230 119 G CA -0.844 43.982 45.100 -0.456 0.000 0.996 119 G HN 0.520 nan 8.290 nan 0.000 0.490 120 V N 0.340 120.017 119.914 -0.396 0.000 2.808 120 V HA 0.565 4.687 4.120 0.004 0.000 0.308 120 V C -1.453 174.547 176.094 -0.156 0.000 1.099 120 V CA -1.167 60.894 62.300 -0.398 0.000 0.920 120 V CB 2.099 33.549 31.823 -0.621 0.000 1.014 120 V HN 0.719 nan 8.190 nan 0.000 0.425 121 N N 4.590 123.242 118.700 -0.081 0.000 2.485 121 N HA 0.249 4.992 4.740 0.004 0.000 0.243 121 N C 0.323 175.745 175.510 -0.148 0.000 0.987 121 N CA 0.043 53.074 53.050 -0.033 0.000 0.940 121 N CB 1.841 40.367 38.487 0.063 0.000 1.122 121 N HN 0.761 nan 8.380 nan 0.000 0.509 122 V N 0.745 120.573 119.914 -0.143 0.000 3.421 122 V HA 0.243 4.365 4.120 0.004 0.000 0.316 122 V C 1.653 177.669 176.094 -0.129 0.000 1.347 122 V CA 0.926 63.135 62.300 -0.152 0.000 1.183 122 V CB -0.477 31.270 31.823 -0.126 0.000 1.092 122 V HN 0.566 nan 8.190 nan 0.000 0.433 123 Q N 0.253 119.966 119.800 -0.144 0.000 2.396 123 Q HA 0.387 4.729 4.340 0.004 0.000 0.209 123 Q C -1.469 174.366 176.000 -0.274 0.000 0.906 123 Q CA 0.192 55.886 55.803 -0.181 0.000 0.927 123 Q CB -1.329 27.299 28.738 -0.183 0.000 1.069 123 Q HN 0.699 nan 8.270 nan 0.000 0.523 124 P HA 0.074 nan 4.420 nan 0.000 0.266 124 P C -0.250 176.942 177.300 -0.181 0.000 1.195 124 P CA 0.238 63.171 63.100 -0.277 0.000 0.768 124 P CB 0.276 31.880 31.700 -0.159 0.000 0.838 125 Y N 0.439 120.708 120.300 -0.051 0.000 2.263 125 Y HA -0.094 4.459 4.550 0.004 0.000 0.292 125 Y C 1.712 177.576 175.900 -0.060 0.000 1.130 125 Y CA 0.899 58.965 58.100 -0.057 0.000 1.179 125 Y CB 0.233 38.666 38.460 -0.044 0.000 0.998 125 Y HN 0.441 nan 8.280 nan 0.000 0.532 126 S N -1.904 113.858 115.700 0.103 0.000 3.144 126 S HA 0.506 4.979 4.470 0.004 0.000 0.325 126 S C 1.071 175.685 174.600 0.024 0.000 1.161 126 S CA -0.266 57.956 58.200 0.036 0.000 0.920 126 S CB 0.858 64.072 63.200 0.023 0.000 1.340 126 S HN 0.128 nan 8.310 nan 0.000 0.681 127 G N 0.954 109.776 108.800 0.037 0.000 2.408 127 G HA2 -0.022 3.941 3.960 0.004 0.000 0.215 127 G HA3 -0.022 3.941 3.960 0.004 0.000 0.215 127 G C 1.629 176.540 174.900 0.017 0.000 1.156 127 G CA 1.188 46.315 45.100 0.044 0.000 0.793 127 G HN 1.103 nan 8.290 nan 0.000 0.535 128 S N 1.247 116.961 115.700 0.024 0.000 2.414 128 S HA 0.061 4.533 4.470 0.004 0.000 0.227 128 S C 0.224 174.808 174.600 -0.026 0.000 1.022 128 S CA 0.907 59.113 58.200 0.011 0.000 0.958 128 S CB -0.771 62.453 63.200 0.039 0.000 0.797 128 S HN 0.222 nan 8.310 nan 0.000 0.493 129 P HA 0.007 nan 4.420 nan 0.000 0.216 129 P C 1.710 178.952 177.300 -0.096 0.000 1.150 129 P CA 1.801 64.874 63.100 -0.045 0.000 0.843 129 P CB -0.344 31.341 31.700 -0.026 0.000 0.787 130 A N -0.226 122.541 122.820 -0.088 0.000 1.877 130 A HA -0.233 4.089 4.320 0.004 0.000 0.216 130 A C 2.210 179.697 177.584 -0.162 0.000 1.186 130 A CA 1.877 53.851 52.037 -0.104 0.000 0.620 130 A CB -1.386 17.573 19.000 -0.069 0.000 0.822 130 A HN 0.142 nan 8.150 nan 0.000 0.443 131 N N 0.117 118.701 118.700 -0.194 0.000 2.106 131 N HA -0.075 4.668 4.740 0.004 0.000 0.188 131 N C 1.819 176.884 175.510 -0.742 0.000 1.029 131 N CA 1.342 54.151 53.050 -0.402 0.000 0.848 131 N CB -0.493 37.839 38.487 -0.258 0.000 1.007 131 N HN 0.463 nan 8.380 nan 0.000 0.423 132 L N 1.206 122.173 121.223 -0.427 0.000 2.013 132 L HA -0.190 4.152 4.340 0.004 0.000 0.212 132 L C 2.458 179.194 176.870 -0.222 0.000 1.073 132 L CA 1.369 56.041 54.840 -0.281 0.000 0.753 132 L CB -0.663 41.351 42.059 -0.075 0.000 0.890 132 L HN 0.136 nan 8.230 nan 0.000 0.432 133 A N -0.606 122.108 122.820 -0.176 0.000 2.032 133 A HA -0.156 4.166 4.320 0.004 0.000 0.221 133 A C 2.264 179.773 177.584 -0.125 0.000 1.165 133 A CA 1.838 53.803 52.037 -0.120 0.000 0.645 133 A CB -0.688 18.247 19.000 -0.108 0.000 0.807 133 A HN 0.275 nan 8.150 nan 0.000 0.453 134 V N -1.532 118.244 119.914 -0.231 0.000 2.283 134 V HA -0.259 3.864 4.120 0.004 0.000 0.243 134 V C 2.299 178.371 176.094 -0.037 0.000 1.039 134 V CA 1.839 64.033 62.300 -0.178 0.000 1.016 134 V CB -1.186 30.502 31.823 -0.225 0.000 0.650 134 V HN 0.731 nan 8.190 nan 0.000 0.449 135 Y N 1.285 121.599 120.300 0.025 0.000 2.200 135 Y HA -0.236 4.317 4.550 0.005 0.000 0.290 135 Y C 3.014 178.940 175.900 0.044 0.000 1.137 135 Y CA 1.293 59.417 58.100 0.040 0.000 1.163 135 Y CB -0.859 37.626 38.460 0.041 0.000 0.988 135 Y HN 0.440 nan 8.280 nan 0.000 0.518 136 T N -1.551 113.101 114.554 0.164 0.000 2.777 136 T HA -0.171 4.181 4.350 0.004 0.000 0.266 136 T C 2.079 176.835 174.700 0.092 0.000 1.040 136 T CA 0.959 63.125 62.100 0.111 0.000 1.141 136 T CB -0.668 68.243 68.868 0.073 0.000 0.868 136 T HN 0.332 nan 8.240 nan 0.000 0.444 137 A N 1.643 124.504 122.820 0.068 0.000 1.908 137 A HA 0.116 4.438 4.320 0.004 0.000 0.218 137 A C 2.424 180.060 177.584 0.087 0.000 1.181 137 A CA 1.734 53.810 52.037 0.066 0.000 0.627 137 A CB -0.693 18.323 19.000 0.027 0.000 0.818 137 A HN 0.604 nan 8.150 nan 0.000 0.445 138 L N -1.791 119.498 121.223 0.109 0.000 2.537 138 L HA 0.309 4.651 4.340 0.004 0.000 0.224 138 L C 0.136 177.111 176.870 0.175 0.000 1.065 138 L CA -0.179 54.746 54.840 0.141 0.000 0.860 138 L CB -0.057 42.070 42.059 0.113 0.000 1.086 138 L HN 0.167 nan 8.230 nan 0.000 0.482 139 L N 0.328 121.646 121.223 0.157 0.000 2.334 139 L HA 0.588 4.930 4.340 0.004 0.000 0.275 139 L C 0.370 177.296 176.870 0.093 0.000 1.036 139 L CA -0.304 54.616 54.840 0.134 0.000 0.807 139 L CB 1.343 43.479 42.059 0.128 0.000 1.231 139 L HN 0.081 nan 8.230 nan 0.000 0.438 143 D N 0.998 121.392 120.400 -0.010 0.000 2.346 143 D HA 0.175 4.817 4.640 0.004 0.000 0.236 143 D C 0.678 176.949 176.300 -0.049 0.000 1.259 143 D CA 0.191 54.176 54.000 -0.025 0.000 0.898 143 D CB 0.800 41.608 40.800 0.013 0.000 1.178 143 D HN 0.711 nan 8.370 nan 0.000 0.457 144 R N -0.069 120.381 120.500 -0.084 0.000 2.474 144 R HA 0.730 5.072 4.340 0.004 0.000 0.295 144 R C 0.161 176.455 176.300 -0.009 0.000 0.980 144 R CA -0.628 55.404 56.100 -0.114 0.000 0.934 144 R CB 1.191 31.277 30.300 -0.357 0.000 1.101 144 R HN 0.340 nan 8.270 nan 0.000 0.469 145 I N 1.674 122.281 120.570 0.062 0.000 2.608 145 I HA 0.554 4.726 4.170 0.004 0.000 0.295 145 I C -0.340 175.865 176.117 0.146 0.000 1.049 145 I CA -1.116 60.223 61.300 0.065 0.000 1.063 145 I CB 1.994 39.961 38.000 -0.055 0.000 1.248 145 I HN 0.602 nan 8.210 nan 0.000 0.424 146 M N 3.992 123.677 119.600 0.142 0.000 2.383 146 M HA 0.805 5.287 4.480 0.004 0.000 0.325 146 M C 0.292 176.665 176.300 0.121 0.000 1.092 146 M CA -0.550 54.841 55.300 0.152 0.000 0.961 146 M CB 2.042 34.783 32.600 0.234 0.000 1.672 146 M HN 1.062 nan 8.290 nan 0.000 0.438 147 G N 0.769 109.553 108.800 -0.026 0.000 2.687 147 G HA2 0.537 4.500 3.960 0.004 0.000 0.291 147 G HA3 0.537 4.500 3.960 0.004 0.000 0.291 147 G C -1.796 172.674 174.900 -0.717 0.000 1.420 147 G CA -0.696 44.292 45.100 -0.187 0.000 0.796 147 G HN 0.587 nan 8.290 nan 0.000 0.485 148 L N 0.390 121.123 121.223 -0.817 0.000 2.456 148 L HA 0.659 5.002 4.340 0.004 0.000 0.272 148 L C -0.470 176.105 176.870 -0.492 0.000 1.189 148 L CA 0.146 54.420 54.840 -0.945 0.000 0.846 148 L CB 0.534 42.265 42.059 -0.546 0.000 1.111 148 L HN 0.815 nan 8.230 nan 0.000 0.475 179 Y N -0.948 119.283 120.300 -0.116 0.000 2.568 179 Y HA 0.879 5.431 4.550 0.004 0.000 0.327 179 Y C -0.081 175.731 175.900 -0.146 0.000 1.163 179 Y CA -0.802 57.219 58.100 -0.132 0.000 1.219 179 Y CB 1.675 40.055 38.460 -0.134 0.000 1.308 179 Y HN 0.089 nan 8.280 nan 0.000 0.503 180 K N 1.033 121.471 120.400 0.063 0.000 2.435 180 K HA 0.492 4.815 4.320 0.004 0.000 0.251 180 K C -1.725 174.848 176.600 -0.046 0.000 0.954 180 K CA -1.031 55.231 56.287 -0.042 0.000 0.820 180 K CB 2.300 34.771 32.500 -0.049 0.000 1.292 180 K HN 0.481 nan 8.250 nan 0.000 0.436 181 L N 1.941 123.123 121.223 -0.070 0.000 2.397 181 L HA 0.158 4.501 4.340 0.004 0.000 0.271 181 L C 0.421 177.268 176.870 -0.037 0.000 1.148 181 L CA -0.138 54.667 54.840 -0.059 0.000 0.825 181 L CB 0.148 42.190 42.059 -0.029 0.000 1.117 181 L HN 0.484 nan 8.230 nan 0.000 0.456 182 N N 4.929 123.611 118.700 -0.029 0.000 2.399 182 N HA 0.118 4.860 4.740 0.004 0.000 0.259 182 N C -1.782 173.728 175.510 -0.001 0.000 1.160 182 N CA -1.691 51.350 53.050 -0.014 0.000 0.946 182 N CB 1.026 39.509 38.487 -0.007 0.000 1.156 182 N HN 0.317 nan 8.380 nan 0.000 0.489 183 P HA -0.112 nan 4.420 nan 0.000 0.225 183 P C 0.891 178.191 177.300 0.000 0.000 1.148 183 P CA 1.240 64.338 63.100 -0.003 0.000 0.779 183 P CB 0.202 31.896 31.700 -0.010 0.000 0.780 184 K N 0.279 120.679 120.400 0.001 0.000 2.167 184 K HA -0.014 4.309 4.320 0.004 0.000 0.203 184 K C 1.931 178.535 176.600 0.006 0.000 1.052 184 K CA 2.004 58.292 56.287 0.002 0.000 0.956 184 K CB -1.794 30.707 32.500 0.001 0.000 0.735 184 K HN 0.450 nan 8.250 nan 0.000 0.451 185 T N -5.233 109.328 114.554 0.012 0.000 2.990 185 T HA 0.356 4.709 4.350 0.004 0.000 0.250 185 T C 1.746 176.461 174.700 0.025 0.000 1.041 185 T CA 1.080 63.191 62.100 0.018 0.000 1.010 185 T CB 0.338 69.222 68.868 0.027 0.000 1.003 185 T HN 1.310 nan 8.240 nan 0.000 0.499 186 G N 1.696 110.515 108.800 0.032 0.000 2.203 186 G HA2 -0.215 3.747 3.960 0.004 0.000 0.263 186 G HA3 -0.215 3.747 3.960 0.004 0.000 0.263 186 G C -0.093 174.889 174.900 0.136 0.000 1.012 186 G CA 0.620 45.754 45.100 0.056 0.000 0.749 186 G HN 0.654 nan 8.290 nan 0.000 0.512 187 L N -0.517 120.781 121.223 0.126 0.000 2.334 187 L HA 0.592 4.935 4.340 0.004 0.000 0.270 187 L C 1.207 178.108 176.870 0.051 0.000 1.018 187 L CA -1.481 53.487 54.840 0.214 0.000 0.811 187 L CB 1.337 43.494 42.059 0.164 0.000 1.271 187 L HN -0.011 nan 8.230 nan 0.000 0.443 188 I N 1.552 122.056 120.570 -0.110 0.000 2.742 188 I HA -0.116 4.057 4.170 0.004 0.000 0.287 188 I C 0.429 176.214 176.117 -0.554 0.000 1.186 188 I CA 0.389 61.385 61.300 -0.506 0.000 1.417 188 I CB 0.082 37.508 38.000 -0.956 0.000 1.377 188 I HN 0.510 nan 8.210 nan 0.000 0.556 189 D N 7.174 127.385 120.400 -0.315 0.000 2.455 189 D HA -0.026 4.616 4.640 0.004 0.000 0.234 189 D C 0.716 176.879 176.300 -0.228 0.000 1.224 189 D CA 0.158 54.048 54.000 -0.183 0.000 0.999 189 D CB 0.229 40.978 40.800 -0.085 0.000 1.072 189 D HN 0.341 nan 8.370 nan 0.000 0.514 190 Y N 2.136 122.388 120.300 -0.079 0.000 2.352 190 Y HA -0.167 4.384 4.550 0.002 0.000 0.292 190 Y C 2.239 178.086 175.900 -0.087 0.000 1.136 190 Y CA 1.083 59.112 58.100 -0.119 0.000 1.227 190 Y CB -0.412 37.981 38.460 -0.112 0.000 0.991 190 Y HN 0.385 nan 8.280 nan 0.000 0.545 191 N N 0.319 119.063 118.700 0.073 0.000 2.106 191 N HA -0.220 4.522 4.740 0.004 0.000 0.188 191 N C 1.847 177.361 175.510 0.006 0.000 1.029 191 N CA 1.519 54.590 53.050 0.034 0.000 0.848 191 N CB -0.255 38.249 38.487 0.028 0.000 1.007 191 N HN 0.192 nan 8.380 nan 0.000 0.423 192 Q N 0.410 120.203 119.800 -0.012 0.000 2.084 192 Q HA -0.021 4.322 4.340 0.004 0.000 0.202 192 Q C 2.121 178.108 176.000 -0.022 0.000 0.978 192 Q CA 1.219 57.011 55.803 -0.018 0.000 0.844 192 Q CB -0.631 28.093 28.738 -0.025 0.000 0.898 192 Q HN 0.586 nan 8.270 nan 0.000 0.426 193 L N -0.454 120.739 121.223 -0.050 0.000 2.021 193 L HA -0.262 4.081 4.340 0.004 0.000 0.215 193 L C 2.003 178.855 176.870 -0.029 0.000 1.074 193 L CA 1.826 56.623 54.840 -0.072 0.000 0.760 193 L CB -0.512 41.404 42.059 -0.239 0.000 0.889 193 L HN 0.372 nan 8.230 nan 0.000 0.433 194 A N -0.731 122.081 122.820 -0.014 0.000 1.968 194 A HA -0.058 4.264 4.320 0.004 0.000 0.217 194 A C 2.334 179.926 177.584 0.014 0.000 1.169 194 A CA 1.799 53.839 52.037 0.004 0.000 0.638 194 A CB -1.072 17.934 19.000 0.010 0.000 0.812 194 A HN 0.448 nan 8.150 nan 0.000 0.446 195 L N -1.651 119.578 121.223 0.010 0.000 2.095 195 L HA -0.005 4.337 4.340 0.004 0.000 0.204 195 L C 2.697 179.580 176.870 0.021 0.000 1.080 195 L CA 2.716 57.564 54.840 0.013 0.000 0.759 195 L CB -2.249 39.814 42.059 0.006 0.000 0.914 195 L HN 0.438 nan 8.230 nan 0.000 0.439 196 T N -0.159 114.402 114.554 0.011 0.000 2.759 196 T HA -0.041 4.311 4.350 0.004 0.000 0.269 196 T C 2.303 177.043 174.700 0.066 0.000 1.042 196 T CA 1.754 63.859 62.100 0.009 0.000 1.140 196 T CB -0.423 68.427 68.868 -0.030 0.000 0.864 196 T HN 0.811 nan 8.240 nan 0.000 0.455 197 A N 1.386 124.250 122.820 0.073 0.000 1.935 197 A HA 0.061 4.383 4.320 0.004 0.000 0.214 197 A C 2.330 179.975 177.584 0.102 0.000 1.178 197 A CA 0.668 52.775 52.037 0.117 0.000 0.640 197 A CB -0.368 18.682 19.000 0.084 0.000 0.825 197 A HN 0.335 nan 8.150 nan 0.000 0.447 198 R N -0.720 119.819 120.500 0.065 0.000 2.119 198 R HA -0.256 4.087 4.340 0.004 0.000 0.246 198 R C 2.367 178.706 176.300 0.065 0.000 1.146 198 R CA 2.055 58.185 56.100 0.051 0.000 0.962 198 R CB -1.083 29.238 30.300 0.035 0.000 0.863 198 R HN 0.514 nan 8.270 nan 0.000 0.442 199 L N -0.710 120.565 121.223 0.087 0.000 2.007 199 L HA -0.066 4.276 4.340 0.004 0.000 0.205 199 L C 2.392 179.367 176.870 0.174 0.000 1.073 199 L CA 1.849 56.754 54.840 0.108 0.000 0.744 199 L CB -1.582 40.537 42.059 0.101 0.000 0.898 199 L HN 0.122 nan 8.230 nan 0.000 0.435 200 F N 0.600 120.553 119.950 0.005 0.000 2.293 200 F HA 0.123 4.649 4.527 -0.001 0.000 0.300 200 F C 1.380 177.183 175.800 0.004 0.000 1.086 200 F CA 0.401 58.404 58.000 0.005 0.000 1.375 200 F CB 0.045 39.051 39.000 0.009 0.000 1.045 200 F HN 0.456 nan 8.300 nan 0.000 0.516 201 R N -0.174 120.376 120.500 0.082 0.000 3.022 201 R HA -0.174 4.169 4.340 0.004 0.000 0.248 201 R C -2.620 173.640 176.300 -0.065 0.000 0.874 201 R CA 0.335 56.432 56.100 -0.005 0.000 0.626 201 R CB -3.012 27.262 30.300 -0.043 0.000 1.255 201 R HN 0.234 nan 8.270 nan 0.000 0.496 202 P HA 0.127 nan 4.420 nan 0.000 0.272 202 P C 0.552 177.853 177.300 0.001 0.000 1.223 202 P CA -0.364 62.751 63.100 0.026 0.000 0.784 202 P CB 0.869 32.664 31.700 0.159 0.000 0.923 203 R N 1.622 122.120 120.500 -0.003 0.000 2.189 203 R HA 0.293 4.636 4.340 0.004 0.000 0.203 203 R C 0.306 176.624 176.300 0.029 0.000 1.012 203 R CA 0.685 56.778 56.100 -0.011 0.000 1.015 203 R CB -0.712 29.594 30.300 0.010 0.000 0.938 203 R HN 0.512 nan 8.270 nan 0.000 0.472 204 L N 0.165 121.444 121.223 0.093 0.000 2.388 204 L HA 0.602 4.944 4.340 0.004 0.000 0.264 204 L C -1.413 175.538 176.870 0.134 0.000 0.998 204 L CA -0.809 54.124 54.840 0.154 0.000 0.817 204 L CB 2.011 44.190 42.059 0.199 0.000 1.338 204 L HN -0.035 nan 8.230 nan 0.000 0.414 205 I N 4.712 125.376 120.570 0.157 0.000 2.499 205 I HA 0.398 4.571 4.170 0.004 0.000 0.288 205 I C -0.780 175.452 176.117 0.192 0.000 1.048 205 I CA -0.444 60.960 61.300 0.173 0.000 1.062 205 I CB 2.041 40.133 38.000 0.154 0.000 1.238 205 I HN 0.434 nan 8.210 nan 0.000 0.426 206 I N 5.472 126.168 120.570 0.210 0.000 2.325 206 I HA 0.457 4.629 4.170 0.004 0.000 0.291 206 I C 0.391 176.666 176.117 0.263 0.000 1.019 206 I CA -0.360 61.061 61.300 0.203 0.000 1.302 206 I CB 1.409 39.503 38.000 0.157 0.000 1.401 206 I HN 0.594 nan 8.210 nan 0.000 0.485 207 A N 5.479 128.445 122.820 0.243 0.000 2.256 207 A HA 0.847 5.169 4.320 0.004 0.000 0.317 207 A C 0.133 177.864 177.584 0.246 0.000 1.318 207 A CA -0.358 51.850 52.037 0.284 0.000 0.894 207 A CB 0.607 19.806 19.000 0.332 0.000 1.165 207 A HN 0.930 nan 8.150 nan 0.000 0.525 208 G N 0.182 109.093 108.800 0.184 0.000 2.473 208 G HA2 0.578 4.540 3.960 0.004 0.000 0.298 208 G HA3 0.578 4.540 3.960 0.004 0.000 0.298 208 G C -0.978 173.961 174.900 0.064 0.000 1.575 208 G CA 0.310 45.499 45.100 0.149 0.000 0.846 208 G HN 1.234 nan 8.290 nan 0.000 0.585 209 T N -1.478 113.107 114.554 0.051 0.000 2.821 209 T HA 0.638 4.990 4.350 0.004 0.000 0.306 209 T C 1.075 175.692 174.700 -0.138 0.000 1.313 209 T CA 0.675 62.752 62.100 -0.037 0.000 1.012 209 T CB 1.461 70.281 68.868 -0.079 0.000 1.298 209 T HN 1.579 nan 8.240 nan 0.000 0.502 210 S N 0.836 116.367 115.700 -0.280 0.000 2.524 210 S HA 0.460 4.932 4.470 0.004 0.000 0.215 210 S C 1.182 175.601 174.600 -0.301 0.000 0.986 210 S CA 0.325 58.100 58.200 -0.708 0.000 0.911 210 S CB 0.422 63.289 63.200 -0.555 0.000 0.805 210 S HN 1.041 nan 8.310 nan 0.000 0.501 211 A N 0.064 122.819 122.820 -0.108 0.000 2.624 211 A HA 0.493 4.816 4.320 0.004 0.000 0.287 211 A C -0.496 177.122 177.584 0.057 0.000 1.087 211 A CA -0.367 51.648 52.037 -0.036 0.000 0.964 211 A CB 0.094 19.074 19.000 -0.034 0.000 1.231 211 A HN 0.465 nan 8.150 nan 0.000 0.551 212 Y N 0.275 120.528 120.300 -0.078 0.000 2.331 212 Y HA 0.543 5.095 4.550 0.004 0.000 0.338 212 Y C 0.822 176.695 175.900 -0.044 0.000 0.992 212 Y CA -0.785 57.285 58.100 -0.049 0.000 1.121 212 Y CB 1.702 40.147 38.460 -0.024 0.000 1.184 212 Y HN 0.109 nan 8.280 nan 0.000 0.469 213 A N 6.007 128.608 122.820 -0.364 0.000 2.345 213 A HA 0.327 4.649 4.320 0.004 0.000 0.225 213 A C 0.600 177.957 177.584 -0.380 0.000 1.243 213 A CA -0.082 51.770 52.037 -0.308 0.000 0.875 213 A CB -0.174 18.685 19.000 -0.235 0.000 0.929 213 A HN 0.491 nan 8.150 nan 0.000 0.502 214 R N -0.890 119.182 120.500 -0.713 0.000 2.902 214 R HA 0.622 4.964 4.340 0.004 0.000 0.258 214 R C -0.715 175.480 176.300 -0.175 0.000 1.071 214 R CA -0.975 54.830 56.100 -0.492 0.000 1.024 214 R CB 0.414 30.349 30.300 -0.608 0.000 1.184 214 R HN 0.231 nan 8.270 nan 0.000 0.492 215 L N 1.980 123.189 121.223 -0.023 0.000 2.349 215 L HA 0.429 4.772 4.340 0.004 0.000 0.275 215 L C 0.471 177.391 176.870 0.083 0.000 1.115 215 L CA -0.388 54.489 54.840 0.062 0.000 0.820 215 L CB 0.414 42.496 42.059 0.039 0.000 1.135 215 L HN 0.319 nan 8.230 nan 0.000 0.445 216 I N 2.277 122.803 120.570 -0.073 0.000 2.441 216 I HA 0.016 4.188 4.170 0.004 0.000 0.287 216 I C 0.464 176.249 176.117 -0.553 0.000 1.049 216 I CA -0.104 61.032 61.300 -0.273 0.000 1.381 216 I CB 0.946 38.608 38.000 -0.562 0.000 1.409 216 I HN 0.555 nan 8.210 nan 0.000 0.523 217 D N 6.341 126.559 120.400 -0.304 0.000 2.545 217 D HA -0.007 4.635 4.640 0.004 0.000 0.227 217 D C 0.857 176.911 176.300 -0.410 0.000 1.150 217 D CA 0.184 53.922 54.000 -0.438 0.000 1.046 217 D CB 0.095 40.452 40.800 -0.738 0.000 1.098 217 D HN 0.307 nan 8.370 nan 0.000 0.502 218 Y N 1.445 121.666 120.300 -0.131 0.000 2.193 218 Y HA -0.226 4.327 4.550 0.004 0.000 0.285 218 Y C 2.468 178.158 175.900 -0.350 0.000 1.166 218 Y CA 1.194 59.214 58.100 -0.132 0.000 1.181 218 Y CB -0.705 37.763 38.460 0.014 0.000 0.976 218 Y HN 0.431 nan 8.280 nan 0.000 0.520 219 A N 0.214 122.687 122.820 -0.579 0.000 1.908 219 A HA -0.252 4.070 4.320 0.004 0.000 0.218 219 A C 2.316 179.739 177.584 -0.268 0.000 1.181 219 A CA 1.992 53.635 52.037 -0.656 0.000 0.627 219 A CB -0.721 17.944 19.000 -0.558 0.000 0.818 219 A HN 0.438 nan 8.150 nan 0.000 0.445 220 R N -0.882 119.443 120.500 -0.291 0.000 2.092 220 R HA 0.008 4.350 4.340 0.004 0.000 0.231 220 R C 2.081 178.300 176.300 -0.135 0.000 1.119 220 R CA 1.634 57.584 56.100 -0.250 0.000 0.970 220 R CB -0.300 29.719 30.300 -0.468 0.000 0.864 220 R HN 0.557 nan 8.270 nan 0.000 0.440 221 M N -0.290 119.251 119.600 -0.098 0.000 2.319 221 M HA -0.062 4.421 4.480 0.004 0.000 0.265 221 M C 2.124 178.443 176.300 0.031 0.000 1.068 221 M CA 1.122 56.418 55.300 -0.006 0.000 1.118 221 M CB -0.044 32.577 32.600 0.035 0.000 1.395 221 M HN -0.003 nan 8.290 nan 0.000 0.435 222 R N 1.326 121.851 120.500 0.041 0.000 2.120 222 R HA -0.113 4.229 4.340 0.004 0.000 0.234 222 R C 1.471 177.810 176.300 0.064 0.000 1.123 222 R CA 1.748 57.903 56.100 0.092 0.000 0.975 222 R CB -0.477 29.916 30.300 0.155 0.000 0.866 222 R HN 0.428 nan 8.270 nan 0.000 0.446 223 E N -0.463 119.750 120.200 0.021 0.000 2.031 223 E HA -0.142 4.210 4.350 0.004 0.000 0.193 223 E C 1.929 178.541 176.600 0.020 0.000 0.994 223 E CA 1.735 58.144 56.400 0.015 0.000 0.800 223 E CB -0.118 29.575 29.700 -0.013 0.000 0.752 223 E HN 0.125 nan 8.360 nan 0.000 0.447 224 V N 1.129 121.051 119.914 0.013 0.000 2.282 224 V HA -0.356 3.767 4.120 0.004 0.000 0.249 224 V C 2.479 178.592 176.094 0.032 0.000 1.057 224 V CA 1.743 64.053 62.300 0.018 0.000 1.032 224 V CB -0.633 31.195 31.823 0.008 0.000 0.645 224 V HN 0.478 nan 8.190 nan 0.000 0.447 225 C N -0.084 119.243 119.300 0.046 0.000 2.432 225 C HA -0.148 4.314 4.460 0.004 0.000 0.277 225 C C 2.538 177.559 174.990 0.052 0.000 1.249 225 C CA 0.924 59.977 59.018 0.058 0.000 1.725 225 C CB -1.117 26.677 27.740 0.091 0.000 2.028 225 C HN 0.571 nan 8.230 nan 0.000 0.477 226 D N 0.178 120.614 120.400 0.060 0.000 2.265 226 D HA -0.127 4.515 4.640 0.004 0.000 0.208 226 D C 2.090 178.410 176.300 0.033 0.000 0.977 226 D CA 1.220 55.252 54.000 0.053 0.000 0.871 226 D CB -0.326 40.509 40.800 0.059 0.000 0.925 226 D HN 0.736 nan 8.370 nan 0.000 0.485 227 E N 0.006 120.223 120.200 0.028 0.000 2.042 227 E HA -0.104 4.248 4.350 0.004 0.000 0.189 227 E C 1.709 178.318 176.600 0.014 0.000 0.974 227 E CA 0.994 57.405 56.400 0.019 0.000 0.806 227 E CB 0.185 29.896 29.700 0.018 0.000 0.769 227 E HN 0.136 nan 8.360 nan 0.000 0.451 228 V N -1.266 118.657 119.914 0.016 0.000 3.633 228 V HA 0.252 4.375 4.120 0.004 0.000 0.283 228 V C 0.109 176.199 176.094 -0.006 0.000 1.305 228 V CA -0.032 62.274 62.300 0.009 0.000 1.153 228 V CB -0.775 31.060 31.823 0.021 0.000 0.950 228 V HN 0.260 nan 8.190 nan 0.000 0.432 229 K N 0.137 120.533 120.400 -0.007 0.000 3.257 229 K HA -0.170 4.152 4.320 0.004 0.000 0.270 229 K C 0.396 176.948 176.600 -0.081 0.000 0.984 229 K CA 0.699 56.968 56.287 -0.030 0.000 0.739 229 K CB -1.799 30.681 32.500 -0.034 0.000 1.351 229 K HN 0.980 nan 8.250 nan 0.000 0.463 230 A N 0.895 123.681 122.820 -0.056 0.000 2.294 230 A HA 0.579 4.901 4.320 0.004 0.000 0.330 230 A C -0.007 177.532 177.584 -0.076 0.000 1.133 230 A CA -0.669 51.314 52.037 -0.090 0.000 0.836 230 A CB 0.473 19.478 19.000 0.009 0.000 1.190 230 A HN 0.334 nan 8.150 nan 0.000 0.492 231 H N 0.216 119.371 119.070 0.142 0.000 2.582 231 H HA 0.330 4.889 4.556 0.006 0.000 0.345 231 H C -0.827 174.573 175.328 0.120 0.000 1.104 231 H CA -0.197 55.946 56.048 0.159 0.000 1.390 231 H CB 1.377 31.235 29.762 0.160 0.000 1.461 231 H HN 0.422 nan 8.280 nan 0.000 0.551 232 L N 4.711 126.076 121.223 0.236 0.000 2.262 232 L HA 0.219 4.561 4.340 0.004 0.000 0.288 232 L C -1.095 175.847 176.870 0.120 0.000 1.035 232 L CA -0.674 54.267 54.840 0.169 0.000 0.820 232 L CB 0.456 42.613 42.059 0.163 0.000 1.204 232 L HN 0.374 nan 8.230 nan 0.000 0.424 233 L N 5.710 127.005 121.223 0.120 0.000 2.282 233 L HA 0.817 5.159 4.340 0.004 0.000 0.288 233 L C -0.272 176.639 176.870 0.068 0.000 1.033 233 L CA -0.213 54.668 54.840 0.068 0.000 0.807 233 L CB 1.234 43.356 42.059 0.104 0.000 1.209 233 L HN 0.736 nan 8.230 nan 0.000 0.423 234 A N 3.780 126.584 122.820 -0.028 0.000 2.249 234 A HA 0.424 4.747 4.320 0.004 0.000 0.314 234 A C -0.688 176.855 177.584 -0.068 0.000 1.290 234 A CA -0.566 51.441 52.037 -0.050 0.000 0.893 234 A CB 0.083 18.907 19.000 -0.293 0.000 1.165 234 A HN 0.713 nan 8.150 nan 0.000 0.530 235 D N 3.593 124.014 120.400 0.035 0.000 2.411 235 D HA 0.280 4.923 4.640 0.004 0.000 0.225 235 D C 0.756 177.087 176.300 0.051 0.000 1.156 235 D CA -0.246 53.777 54.000 0.037 0.000 0.874 235 D CB 0.554 41.412 40.800 0.095 0.000 1.034 235 D HN 0.554 nan 8.370 nan 0.000 0.502 236 M N 2.029 121.615 119.600 -0.024 0.000 2.475 236 M HA 0.414 4.896 4.480 0.004 0.000 0.283 236 M C 1.330 177.646 176.300 0.027 0.000 1.165 236 M CA -0.500 54.801 55.300 0.001 0.000 0.976 236 M CB 0.922 33.447 32.600 -0.125 0.000 1.428 236 M HN 0.139 nan 8.290 nan 0.000 0.495 237 A N 1.354 124.193 122.820 0.030 0.000 1.915 237 A HA -0.231 4.091 4.320 0.004 0.000 0.220 237 A C 1.968 179.460 177.584 -0.152 0.000 1.198 237 A CA 2.152 54.154 52.037 -0.059 0.000 0.647 237 A CB -1.397 17.545 19.000 -0.098 0.000 0.825 237 A HN 0.777 nan 8.150 nan 0.000 0.456 238 H N -0.643 118.402 119.070 -0.042 0.000 2.462 238 H HA 0.021 4.580 4.556 0.004 0.000 0.292 238 H C 1.768 176.921 175.328 -0.292 0.000 1.049 238 H CA 1.535 57.510 56.048 -0.122 0.000 1.334 238 H CB -0.065 29.700 29.762 0.005 0.000 1.404 238 H HN 0.763 nan 8.280 nan 0.000 0.544 239 I N -0.794 119.748 120.570 -0.048 0.000 4.025 239 I HA 0.134 4.306 4.170 0.004 0.000 0.336 239 I C 1.835 177.980 176.117 0.046 0.000 1.390 239 I CA 0.044 61.303 61.300 -0.068 0.000 1.099 239 I CB 0.270 38.304 38.000 0.057 0.000 1.049 239 I HN -0.073 nan 8.210 nan 0.000 0.394 240 S N 1.540 117.287 115.700 0.079 0.000 2.399 240 S HA -0.056 4.417 4.470 0.004 0.000 0.231 240 S C 2.033 176.829 174.600 0.327 0.000 1.022 240 S CA 1.142 59.472 58.200 0.216 0.000 0.983 240 S CB -1.134 62.183 63.200 0.194 0.000 0.803 240 S HN 0.557 nan 8.310 nan 0.000 0.480 241 G N 2.364 111.323 108.800 0.265 0.000 2.418 241 G HA2 -0.056 3.906 3.960 0.004 0.000 0.217 241 G HA3 -0.056 3.906 3.960 0.004 0.000 0.217 241 G C 1.442 176.536 174.900 0.324 0.000 1.158 241 G CA 0.960 46.319 45.100 0.431 0.000 0.771 241 G HN 0.528 nan 8.290 nan 0.000 0.545 242 L N 0.218 121.526 121.223 0.141 0.000 2.046 242 L HA -0.072 4.270 4.340 0.004 0.000 0.208 242 L C 2.923 179.865 176.870 0.122 0.000 1.077 242 L CA 0.404 55.287 54.840 0.071 0.000 0.747 242 L CB -0.717 41.356 42.059 0.024 0.000 0.896 242 L HN 0.069 nan 8.230 nan 0.000 0.432 243 V N 0.311 120.333 119.914 0.181 0.000 2.307 243 V HA -0.268 3.855 4.120 0.004 0.000 0.245 243 V C 2.852 179.054 176.094 0.180 0.000 1.045 243 V CA 1.786 64.215 62.300 0.214 0.000 1.024 243 V CB -0.825 31.176 31.823 0.297 0.000 0.651 243 V HN 0.466 nan 8.190 nan 0.000 0.449 244 A N 0.253 123.153 122.820 0.133 0.000 1.873 244 A HA -0.207 4.115 4.320 0.004 0.000 0.218 244 A C 2.331 179.879 177.584 -0.060 0.000 1.193 244 A CA 2.322 54.200 52.037 -0.265 0.000 0.629 244 A CB -0.937 17.740 19.000 -0.539 0.000 0.826 244 A HN 0.632 nan 8.150 nan 0.000 0.447 245 A N -1.609 121.297 122.820 0.143 0.000 2.216 245 A HA 0.112 4.434 4.320 0.004 0.000 0.214 245 A C 1.117 178.730 177.584 0.048 0.000 1.160 245 A CA 1.306 53.425 52.037 0.137 0.000 0.725 245 A CB -0.540 18.530 19.000 0.117 0.000 0.784 245 A HN 0.573 nan 8.150 nan 0.000 0.472 246 K N -2.257 118.167 120.400 0.040 0.000 3.129 246 K HA -0.159 4.163 4.320 0.004 0.000 0.273 246 K C 0.622 177.238 176.600 0.028 0.000 1.123 246 K CA 0.617 56.923 56.287 0.032 0.000 0.800 246 K CB -2.373 30.134 32.500 0.012 0.000 1.238 246 K HN 0.859 nan 8.250 nan 0.000 0.492 247 V N -1.814 118.115 119.914 0.025 0.000 3.650 247 V HA 0.267 4.389 4.120 0.004 0.000 0.271 247 V C 0.742 176.849 176.094 0.022 0.000 1.281 247 V CA 0.811 63.114 62.300 0.006 0.000 1.120 247 V CB -0.549 31.255 31.823 -0.032 0.000 0.856 247 V HN 0.360 nan 8.190 nan 0.000 0.443 248 I N -3.637 116.964 120.570 0.052 0.000 3.074 248 I HA 0.796 4.968 4.170 0.004 0.000 0.310 248 I C -3.021 173.160 176.117 0.106 0.000 1.153 248 I CA -2.682 58.663 61.300 0.075 0.000 0.993 248 I CB 1.660 39.716 38.000 0.093 0.000 1.237 248 I HN -0.186 nan 8.210 nan 0.000 0.443 249 P HA 0.185 nan 4.420 nan 0.000 0.274 249 P C -0.885 176.532 177.300 0.194 0.000 1.237 249 P CA -0.293 62.903 63.100 0.160 0.000 0.793 249 P CB 0.849 32.659 31.700 0.184 0.000 0.977 250 S N 1.426 117.223 115.700 0.161 0.000 2.462 250 S HA 0.411 4.884 4.470 0.004 0.000 0.294 250 S C -1.701 172.890 174.600 -0.016 0.000 1.144 250 S CA -1.803 56.459 58.200 0.103 0.000 1.088 250 S CB 0.483 63.762 63.200 0.132 0.000 1.009 250 S HN 0.239 nan 8.310 nan 0.000 0.484 251 P HA 0.059 nan 4.420 nan 0.000 0.233 251 P C 0.825 177.872 177.300 -0.421 0.000 1.167 251 P CA 0.604 63.234 63.100 -0.784 0.000 0.770 251 P CB -0.095 30.809 31.700 -1.326 0.000 0.837 252 F N 1.068 120.831 119.950 -0.311 0.000 2.407 252 F HA 0.001 4.531 4.527 0.005 0.000 0.299 252 F C 2.220 178.029 175.800 0.016 0.000 1.097 252 F CA 1.039 58.866 58.000 -0.288 0.000 1.422 252 F CB -0.492 38.127 39.000 -0.635 0.000 1.067 252 F HN -0.145 nan 8.300 nan 0.000 0.539 253 K N -0.690 119.739 120.400 0.048 0.000 2.211 253 K HA -0.137 4.185 4.320 0.004 0.000 0.203 253 K C 0.941 177.329 176.600 -0.353 0.000 1.050 253 K CA 1.514 57.697 56.287 -0.172 0.000 0.945 253 K CB -0.270 32.001 32.500 -0.382 0.000 0.732 253 K HN 0.433 nan 8.250 nan 0.000 0.451 254 H N -1.648 117.501 119.070 0.131 0.000 3.255 254 H HA 0.286 4.844 4.556 0.004 0.000 0.256 254 H C 0.016 175.418 175.328 0.123 0.000 1.049 254 H CA -0.080 56.045 56.048 0.129 0.000 1.202 254 H CB 0.832 30.677 29.762 0.139 0.000 1.497 254 H HN 0.052 nan 8.280 nan 0.000 0.503 255 A N 0.393 123.314 122.820 0.170 0.000 2.295 255 A HA 0.217 4.540 4.320 0.004 0.000 0.318 255 A C 0.373 178.062 177.584 0.175 0.000 1.134 255 A CA -0.514 51.597 52.037 0.123 0.000 0.827 255 A CB 0.828 19.795 19.000 -0.054 0.000 1.136 255 A HN 0.195 nan 8.150 nan 0.000 0.493 256 D N -0.081 120.379 120.400 0.100 0.000 2.183 256 D HA 0.070 4.712 4.640 0.004 0.000 0.205 256 D C 0.286 176.497 176.300 -0.148 0.000 0.962 256 D CA 1.443 55.431 54.000 -0.020 0.000 0.849 256 D CB 0.192 41.005 40.800 0.022 0.000 0.978 256 D HN 0.372 nan 8.370 nan 0.000 0.488 257 I N 1.045 121.560 120.570 -0.093 0.000 2.647 257 I HA 0.290 4.462 4.170 0.004 0.000 0.295 257 I C -0.492 175.593 176.117 -0.053 0.000 1.078 257 I CA -0.788 60.478 61.300 -0.057 0.000 1.048 257 I CB 2.367 40.248 38.000 -0.198 0.000 1.239 257 I HN -0.376 nan 8.210 nan 0.000 0.421 258 V N 3.806 123.687 119.914 -0.055 0.000 2.577 258 V HA 0.542 4.664 4.120 0.004 0.000 0.303 258 V C 0.113 176.179 176.094 -0.048 0.000 1.042 258 V CA -0.530 61.599 62.300 -0.285 0.000 0.872 258 V CB 2.117 33.326 31.823 -1.023 0.000 0.998 258 V HN 0.941 nan 8.190 nan 0.000 0.423 259 T N 0.347 114.863 114.554 -0.064 0.000 2.940 259 T HA 0.849 5.202 4.350 0.004 0.000 0.288 259 T C -0.356 174.337 174.700 -0.011 0.000 1.033 259 T CA -0.738 61.363 62.100 0.001 0.000 1.033 259 T CB 2.155 71.009 68.868 -0.023 0.000 1.079 259 T HN 0.760 nan 8.240 nan 0.000 0.496 260 T N 0.721 115.291 114.554 0.027 0.000 2.886 260 T HA 0.587 4.940 4.350 0.004 0.000 0.330 260 T C -0.239 174.488 174.700 0.044 0.000 1.488 260 T CA -0.355 61.761 62.100 0.026 0.000 1.054 260 T CB 1.437 70.327 68.868 0.037 0.000 1.348 260 T HN 1.182 nan 8.240 nan 0.000 0.489 261 T N 0.080 114.661 114.554 0.045 0.000 2.810 261 T HA 0.483 4.836 4.350 0.004 0.000 0.277 261 T C 1.235 176.009 174.700 0.123 0.000 0.973 261 T CA 0.241 62.408 62.100 0.111 0.000 0.949 261 T CB 0.818 69.808 68.868 0.204 0.000 1.075 261 T HN 0.779 nan 8.240 nan 0.000 0.537 262 T N -2.540 112.133 114.554 0.198 0.000 3.084 262 T HA 0.135 4.488 4.350 0.004 0.000 0.270 262 T C 0.955 175.753 174.700 0.163 0.000 1.008 262 T CA -0.146 62.042 62.100 0.147 0.000 0.900 262 T CB -0.418 68.510 68.868 0.101 0.000 1.084 262 T HN 0.934 nan 8.240 nan 0.000 0.538 263 H N -0.338 118.733 119.070 0.002 0.000 2.784 263 H HA 0.509 5.067 4.556 0.004 0.000 0.273 263 H C 0.594 175.911 175.328 -0.018 0.000 1.112 263 H CA -0.640 55.405 56.048 -0.006 0.000 1.162 263 H CB 0.281 30.034 29.762 -0.014 0.000 1.586 263 H HN 0.243 nan 8.280 nan 0.000 0.548 264 K N 0.862 121.079 120.400 -0.305 0.000 4.183 264 K HA 0.089 4.412 4.320 0.004 0.000 0.171 264 K C 1.681 178.248 176.600 -0.055 0.000 1.146 264 K CA 0.733 56.854 56.287 -0.276 0.000 1.795 264 K CB -0.264 32.000 32.500 -0.393 0.000 2.483 264 K HN 0.141 nan 8.250 nan 0.000 0.523 265 T N 0.511 115.054 114.554 -0.019 0.000 3.051 265 T HA 0.028 4.381 4.350 0.004 0.000 0.269 265 T C 1.846 176.741 174.700 0.324 0.000 1.127 265 T CA 0.728 62.910 62.100 0.136 0.000 1.107 265 T CB -0.209 68.691 68.868 0.053 0.000 0.898 265 T HN 0.124 nan 8.240 nan 0.000 0.517 266 L N -0.278 121.072 121.223 0.212 0.000 2.341 266 L HA 0.306 4.648 4.340 0.004 0.000 0.214 266 L C 1.672 178.632 176.870 0.150 0.000 1.115 266 L CA 0.210 55.166 54.840 0.193 0.000 0.820 266 L CB -0.268 41.853 42.059 0.103 0.000 0.944 266 L HN 0.248 nan 8.230 nan 0.000 0.452 267 R N -0.280 120.297 120.500 0.128 0.000 3.527 267 R HA -0.141 4.201 4.340 0.004 0.000 0.288 267 R C 0.220 176.556 176.300 0.061 0.000 1.146 267 R CA 0.290 56.444 56.100 0.090 0.000 0.778 267 R CB -1.544 28.813 30.300 0.094 0.000 1.289 267 R HN 0.491 nan 8.270 nan 0.000 0.454 268 G N -1.105 107.739 108.800 0.074 0.000 3.217 268 G HA2 0.793 4.755 3.960 0.004 0.000 0.213 268 G HA3 0.793 4.755 3.960 0.004 0.000 0.213 268 G C -0.295 174.656 174.900 0.086 0.000 1.294 268 G CA -0.152 44.984 45.100 0.060 0.000 0.987 268 G HN 0.321 nan 8.290 nan 0.000 0.584 269 A N -0.717 122.139 122.820 0.060 0.000 2.292 269 A HA 0.605 4.927 4.320 0.004 0.000 0.265 269 A C 0.635 178.227 177.584 0.014 0.000 1.133 269 A CA -0.341 51.719 52.037 0.038 0.000 0.807 269 A CB 0.248 19.261 19.000 0.022 0.000 1.102 269 A HN 0.518 nan 8.150 nan 0.000 0.502 270 R N 0.543 120.988 120.500 -0.093 0.000 2.870 270 R HA 0.425 4.767 4.340 0.004 0.000 0.254 270 R C -0.739 175.485 176.300 -0.127 0.000 1.392 270 R CA 0.222 56.153 56.100 -0.283 0.000 1.322 270 R CB -0.261 29.800 30.300 -0.398 0.000 1.205 270 R HN 0.698 nan 8.270 nan 0.000 0.597 271 S N -0.214 115.471 115.700 -0.025 0.000 2.806 271 S HA 0.790 5.263 4.470 0.004 0.000 0.306 271 S C -0.638 173.979 174.600 0.028 0.000 1.167 271 S CA -0.727 57.476 58.200 0.004 0.000 0.847 271 S CB 1.979 65.178 63.200 -0.002 0.000 1.216 271 S HN 0.576 nan 8.310 nan 0.000 0.532 272 G N 0.218 109.017 108.800 -0.001 0.000 2.533 272 G HA2 0.766 4.728 3.960 0.004 0.000 0.304 272 G HA3 0.766 4.728 3.960 0.004 0.000 0.304 272 G C -1.932 172.935 174.900 -0.056 0.000 1.263 272 G CA -0.539 44.554 45.100 -0.012 0.000 0.964 272 G HN 0.534 nan 8.290 nan 0.000 0.479 273 L N 0.259 121.441 121.223 -0.068 0.000 2.445 273 L HA 0.553 4.895 4.340 0.004 0.000 0.262 273 L C -0.983 175.792 176.870 -0.158 0.000 0.974 273 L CA -0.717 54.014 54.840 -0.181 0.000 0.822 273 L CB 2.701 44.614 42.059 -0.244 0.000 1.339 273 L HN 0.345 nan 8.230 nan 0.000 0.409 274 I N 2.070 122.512 120.570 -0.214 0.000 2.410 274 I HA 0.392 4.564 4.170 0.004 0.000 0.286 274 I C -0.933 175.116 176.117 -0.114 0.000 1.009 274 I CA -0.198 61.062 61.300 -0.067 0.000 1.111 274 I CB 1.404 39.413 38.000 0.014 0.000 1.262 274 I HN 0.275 nan 8.210 nan 0.000 0.443 275 F N 6.326 126.290 119.950 0.023 0.000 2.399 275 F HA 0.564 5.094 4.527 0.004 0.000 0.334 275 F C -0.240 175.685 175.800 0.208 0.000 1.097 275 F CA -0.605 57.423 58.000 0.046 0.000 1.076 275 F CB 1.190 40.253 39.000 0.105 0.000 1.162 275 F HN 0.319 nan 8.300 nan 0.000 0.495 276 Y N -0.369 120.252 120.300 0.535 0.000 2.534 276 Y HA 0.657 5.209 4.550 0.004 0.000 0.345 276 Y C -0.688 175.205 175.900 -0.012 0.000 1.031 276 Y CA -2.005 56.221 58.100 0.211 0.000 1.022 276 Y CB 0.638 39.129 38.460 0.052 0.000 1.292 276 Y HN 0.320 nan 8.280 nan 0.000 0.459 277 R N 3.273 123.568 120.500 -0.342 0.000 2.570 277 R HA 0.201 4.544 4.340 0.004 0.000 0.277 277 R C -0.305 175.804 176.300 -0.319 0.000 1.039 277 R CA -0.049 55.511 56.100 -0.899 0.000 1.065 277 R CB 0.281 29.654 30.300 -1.546 0.000 0.964 277 R HN 1.020 nan 8.270 nan 0.000 0.428 278 K N 0.214 120.447 120.400 -0.279 0.000 2.466 278 K HA 0.701 5.023 4.320 0.004 0.000 0.260 278 K C 0.100 176.783 176.600 0.138 0.000 1.011 278 K CA -0.412 55.917 56.287 0.070 0.000 0.871 278 K CB 1.743 34.345 32.500 0.171 0.000 1.404 278 K HN 0.549 nan 8.250 nan 0.000 0.450 279 G N 0.011 108.919 108.800 0.180 0.000 2.542 279 G HA2 -0.224 3.738 3.960 0.004 0.000 0.235 279 G HA3 -0.224 3.738 3.960 0.004 0.000 0.235 279 G C -0.820 174.165 174.900 0.142 0.000 1.286 279 G CA -0.381 44.797 45.100 0.130 0.000 0.904 279 G HN 0.603 nan 8.290 nan 0.000 0.577 280 V N 2.153 122.107 119.914 0.066 0.000 2.425 280 V HA 0.183 4.305 4.120 0.004 0.000 0.276 280 V C 1.865 177.904 176.094 -0.093 0.000 1.017 280 V CA 1.592 63.879 62.300 -0.022 0.000 1.062 280 V CB 0.968 32.782 31.823 -0.015 0.000 0.997 280 V HN 0.900 nan 8.190 nan 0.000 0.476 281 K N 4.093 124.246 120.400 -0.412 0.000 2.031 281 K HA 0.212 4.534 4.320 0.004 0.000 0.205 281 K C 0.663 177.091 176.600 -0.286 0.000 1.049 281 K CA 1.305 57.153 56.287 -0.731 0.000 0.939 281 K CB 0.192 32.029 32.500 -1.106 0.000 0.717 281 K HN 0.814 nan 8.250 nan 0.000 0.438 282 A N -0.013 122.682 122.820 -0.207 0.000 2.606 282 A HA 0.523 4.845 4.320 0.004 0.000 0.293 282 A C -1.476 176.058 177.584 -0.083 0.000 1.082 282 A CA -0.828 51.140 52.037 -0.115 0.000 0.685 282 A CB 1.835 20.769 19.000 -0.111 0.000 1.284 282 A HN -0.046 nan 8.150 nan 0.000 0.408 283 V N 0.642 120.525 119.914 -0.052 0.000 2.532 283 V HA 0.643 4.765 4.120 0.004 0.000 0.295 283 V C 0.439 176.511 176.094 -0.037 0.000 1.041 283 V CA 0.118 62.394 62.300 -0.040 0.000 0.926 283 V CB 1.440 33.248 31.823 -0.026 0.000 0.992 283 V HN 1.124 nan 8.190 nan 0.000 0.457 284 D N 4.460 124.840 120.400 -0.035 0.000 2.249 284 D HA 0.691 5.333 4.640 0.004 0.000 0.246 284 D C -1.741 174.546 176.300 -0.022 0.000 1.114 284 D CA -0.947 53.035 54.000 -0.031 0.000 0.854 284 D CB 1.233 42.013 40.800 -0.033 0.000 1.132 284 D HN 0.625 nan 8.370 nan 0.000 0.461 289 R N 1.448 121.931 120.500 -0.029 0.000 3.902 289 R HA -0.319 4.023 4.340 0.004 0.000 0.356 289 R C 0.783 177.062 176.300 -0.036 0.000 0.284 289 R CA 2.315 58.399 56.100 -0.028 0.000 1.171 289 R CB -1.843 28.444 30.300 -0.021 0.000 0.939 289 R HN 0.942 nan 8.270 nan 0.000 0.580 290 E N 1.117 121.296 120.200 -0.035 0.000 2.104 290 E HA 0.453 4.806 4.350 0.004 0.000 0.278 290 E C -0.496 176.067 176.600 -0.063 0.000 1.127 290 E CA 0.122 56.495 56.400 -0.045 0.000 0.897 290 E CB 0.149 29.830 29.700 -0.033 0.000 1.043 290 E HN 0.438 nan 8.360 nan 0.000 0.410 291 I N 7.231 127.748 120.570 -0.089 0.000 2.337 291 I HA 0.172 4.345 4.170 0.004 0.000 0.291 291 I C -1.954 174.058 176.117 -0.176 0.000 1.046 291 I CA -1.905 59.323 61.300 -0.120 0.000 1.324 291 I CB 0.617 38.539 38.000 -0.129 0.000 1.409 291 I HN 0.291 nan 8.210 nan 0.000 0.494 292 P HA 0.181 nan 4.420 nan 0.000 0.284 292 P C -1.014 176.137 177.300 -0.249 0.000 1.258 292 P CA -0.495 62.512 63.100 -0.154 0.000 0.824 292 P CB 0.562 32.222 31.700 -0.067 0.000 1.038 293 Y N 0.305 120.520 120.300 -0.142 0.000 2.550 293 Y HA 0.132 4.684 4.550 0.004 0.000 0.343 293 Y C 1.813 177.540 175.900 -0.287 0.000 1.245 293 Y CA 1.084 59.020 58.100 -0.272 0.000 1.462 293 Y CB 0.217 38.565 38.460 -0.186 0.000 1.340 293 Y HN 0.360 nan 8.280 nan 0.000 0.604 294 T N -1.617 112.751 114.554 -0.310 0.000 3.442 294 T HA 0.251 4.603 4.350 0.004 0.000 0.295 294 T C 0.473 175.036 174.700 -0.229 0.000 1.007 294 T CA -0.336 61.630 62.100 -0.223 0.000 0.962 294 T CB -0.915 67.844 68.868 -0.181 0.000 1.187 294 T HN 0.545 nan 8.240 nan 0.000 0.490 295 F N 1.237 121.175 119.950 -0.020 0.000 2.234 295 F HA 0.198 4.727 4.527 0.003 0.000 0.296 295 F C 2.552 178.157 175.800 -0.325 0.000 1.089 295 F CA 0.441 58.354 58.000 -0.145 0.000 1.343 295 F CB 0.068 39.002 39.000 -0.110 0.000 1.040 295 F HN 0.293 nan 8.300 nan 0.000 0.498 296 E N 0.896 120.979 120.200 -0.196 0.000 2.033 296 E HA -0.258 4.094 4.350 0.004 0.000 0.199 296 E C 1.522 177.964 176.600 -0.263 0.000 1.011 296 E CA 1.988 58.102 56.400 -0.477 0.000 0.815 296 E CB -0.049 29.582 29.700 -0.115 0.000 0.755 296 E HN 0.288 nan 8.360 nan 0.000 0.451 297 D N -0.471 119.868 120.400 -0.101 0.000 2.183 297 D HA -0.072 4.570 4.640 0.004 0.000 0.203 297 D C 2.078 178.380 176.300 0.003 0.000 0.969 297 D CA 0.573 54.554 54.000 -0.031 0.000 0.842 297 D CB -0.155 40.631 40.800 -0.023 0.000 0.957 297 D HN 0.153 nan 8.370 nan 0.000 0.484 298 R N 0.309 120.798 120.500 -0.017 0.000 2.073 298 R HA -0.052 4.290 4.340 0.004 0.000 0.234 298 R C 2.328 178.647 176.300 0.032 0.000 1.134 298 R CA 0.664 56.782 56.100 0.029 0.000 0.952 298 R CB -0.082 30.237 30.300 0.031 0.000 0.850 298 R HN 0.160 nan 8.270 nan 0.000 0.433 299 I N 1.481 122.011 120.570 -0.066 0.000 2.142 299 I HA -0.271 3.902 4.170 0.004 0.000 0.240 299 I C 1.682 177.769 176.117 -0.049 0.000 1.078 299 I CA 1.483 62.726 61.300 -0.095 0.000 1.343 299 I CB -1.204 36.650 38.000 -0.244 0.000 1.046 299 I HN 0.172 nan 8.210 nan 0.000 0.405 300 N N 0.690 119.357 118.700 -0.054 0.000 2.149 300 N HA -0.214 4.528 4.740 0.004 0.000 0.188 300 N C 1.751 177.301 175.510 0.068 0.000 1.019 300 N CA 1.178 54.242 53.050 0.022 0.000 0.857 300 N CB -0.553 37.961 38.487 0.045 0.000 0.997 300 N HN 0.272 nan 8.380 nan 0.000 0.426 301 F N 1.113 121.042 119.950 -0.036 0.000 2.234 301 F HA 0.113 4.642 4.527 0.004 0.000 0.296 301 F C 2.126 177.893 175.800 -0.054 0.000 1.089 301 F CA 0.760 58.733 58.000 -0.046 0.000 1.343 301 F CB -0.329 38.639 39.000 -0.054 0.000 1.040 301 F HN 0.010 nan 8.300 nan 0.000 0.498 302 A N 0.391 123.237 122.820 0.042 0.000 1.940 302 A HA -0.134 4.188 4.320 0.004 0.000 0.219 302 A C 2.331 179.846 177.584 -0.116 0.000 1.176 302 A CA 2.398 54.417 52.037 -0.030 0.000 0.631 302 A CB -1.736 17.265 19.000 0.002 0.000 0.814 302 A HN 0.387 nan 8.150 nan 0.000 0.446 303 V N -1.833 118.020 119.914 -0.101 0.000 2.239 303 V HA 0.309 4.431 4.120 0.004 0.000 0.242 303 V C 1.195 177.240 176.094 -0.080 0.000 1.038 303 V CA 1.802 64.043 62.300 -0.098 0.000 1.002 303 V CB -0.464 31.314 31.823 -0.075 0.000 0.641 303 V HN 0.503 nan 8.190 nan 0.000 0.449 304 F N 0.835 120.637 119.950 -0.248 0.000 2.529 304 F HA 0.719 5.248 4.527 0.004 0.000 0.320 304 F C -2.339 173.192 175.800 -0.448 0.000 1.118 304 F CA -2.436 55.398 58.000 -0.276 0.000 0.915 304 F CB 2.565 41.461 39.000 -0.173 0.000 1.161 304 F HN 0.014 nan 8.300 nan 0.000 0.445 305 P HA 0.046 nan 4.420 nan 0.000 0.255 305 P C 1.049 177.981 177.300 -0.614 0.000 1.248 305 P CA 0.561 62.915 63.100 -1.244 0.000 0.807 305 P CB 0.686 31.666 31.700 -1.200 0.000 1.150 306 S N -0.018 115.288 115.700 -0.657 0.000 2.344 306 S HA -0.106 4.366 4.470 0.004 0.000 0.217 306 S C 1.837 176.327 174.600 -0.183 0.000 1.033 306 S CA 1.418 59.387 58.200 -0.384 0.000 1.017 306 S CB -0.848 62.162 63.200 -0.318 0.000 0.941 306 S HN 0.076 nan 8.310 nan 0.000 0.430 307 L N 0.417 121.556 121.223 -0.141 0.000 2.298 307 L HA 0.417 4.759 4.340 0.004 0.000 0.209 307 L C 0.704 177.567 176.870 -0.011 0.000 1.084 307 L CA 0.618 55.421 54.840 -0.062 0.000 0.816 307 L CB -0.654 41.366 42.059 -0.064 0.000 0.967 307 L HN 0.521 nan 8.230 nan 0.000 0.460 308 Q N -2.001 117.794 119.800 -0.008 0.000 2.458 308 Q HA 0.547 4.890 4.340 0.004 0.000 0.282 308 Q C 0.251 176.372 176.000 0.203 0.000 1.106 308 Q CA -0.198 55.658 55.803 0.088 0.000 0.814 308 Q CB 1.879 30.509 28.738 -0.180 0.000 1.425 308 Q HN 0.332 nan 8.270 nan 0.000 0.437 309 G N -0.120 108.857 108.800 0.294 0.000 2.624 309 G HA2 0.454 4.417 3.960 0.004 0.000 0.217 309 G HA3 0.454 4.417 3.960 0.004 0.000 0.217 309 G C -0.039 174.989 174.900 0.213 0.000 1.506 309 G CA -0.130 45.145 45.100 0.292 0.000 1.072 309 G HN 0.555 nan 8.290 nan 0.000 0.568 310 G N 0.170 109.032 108.800 0.104 0.000 2.527 310 G HA2 0.489 4.451 3.960 0.004 0.000 0.248 310 G HA3 0.489 4.451 3.960 0.004 0.000 0.248 310 G C -2.080 172.866 174.900 0.078 0.000 1.231 310 G CA -0.491 44.582 45.100 -0.045 0.000 0.838 310 G HN 0.484 nan 8.290 nan 0.000 0.570 311 P HA 0.222 nan 4.420 nan 0.000 0.274 311 P C -0.015 177.345 177.300 0.100 0.000 1.231 311 P CA 0.054 63.182 63.100 0.047 0.000 0.790 311 P CB 0.272 31.930 31.700 -0.071 0.000 0.951 312 H N 1.917 121.062 119.070 0.125 0.000 3.291 312 H HA 0.083 4.641 4.556 0.004 0.000 0.256 312 H C 1.175 176.394 175.328 -0.182 0.000 1.315 312 H CA -0.225 55.763 56.048 -0.099 0.000 1.521 312 H CB -1.301 28.281 29.762 -0.300 0.000 1.621 312 H HN 0.385 nan 8.280 nan 0.000 0.498 313 N N 1.368 120.056 118.700 -0.021 0.000 2.094 313 N HA -0.209 4.533 4.740 0.004 0.000 0.191 313 N C 2.052 177.562 175.510 0.000 0.000 1.023 313 N CA 1.669 54.720 53.050 0.001 0.000 0.857 313 N CB -0.290 38.226 38.487 0.048 0.000 1.013 313 N HN 0.985 nan 8.380 nan 0.000 0.426 314 H N -0.288 118.790 119.070 0.014 0.000 2.422 314 H HA 0.083 4.642 4.556 0.004 0.000 0.298 314 H C 1.745 177.087 175.328 0.022 0.000 1.098 314 H CA 1.442 57.501 56.048 0.018 0.000 1.315 314 H CB -0.547 29.227 29.762 0.019 0.000 1.382 314 H HN 0.172 nan 8.280 nan 0.000 0.523 315 A N 1.534 124.035 122.820 -0.531 0.000 1.898 315 A HA 0.075 4.397 4.320 0.004 0.000 0.214 315 A C 2.719 180.225 177.584 -0.130 0.000 1.183 315 A CA 0.808 52.669 52.037 -0.294 0.000 0.622 315 A CB -0.640 18.158 19.000 -0.336 0.000 0.824 315 A HN 0.302 nan 8.150 nan 0.000 0.444 316 I N 0.166 120.663 120.570 -0.121 0.000 2.208 316 I HA -0.305 3.867 4.170 0.004 0.000 0.245 316 I C 2.940 179.033 176.117 -0.041 0.000 1.097 316 I CA 1.115 62.374 61.300 -0.068 0.000 1.363 316 I CB -0.279 37.683 38.000 -0.063 0.000 1.051 316 I HN 0.344 nan 8.210 nan 0.000 0.413 317 A N 0.716 123.522 122.820 -0.024 0.000 1.883 317 A HA -0.208 4.114 4.320 0.004 0.000 0.217 317 A C 2.563 180.147 177.584 -0.000 0.000 1.186 317 A CA 2.007 54.043 52.037 -0.001 0.000 0.624 317 A CB -1.016 18.000 19.000 0.026 0.000 0.822 317 A HN 0.430 nan 8.150 nan 0.000 0.444 318 A N -0.664 122.159 122.820 0.005 0.000 1.940 318 A HA -0.026 4.296 4.320 0.004 0.000 0.219 318 A C 2.244 179.826 177.584 -0.003 0.000 1.176 318 A CA 1.863 53.907 52.037 0.012 0.000 0.631 318 A CB -0.947 18.068 19.000 0.025 0.000 0.814 318 A HN 0.402 nan 8.150 nan 0.000 0.446 319 V N -0.193 119.713 119.914 -0.013 0.000 2.295 319 V HA -0.272 3.851 4.120 0.004 0.000 0.246 319 V C 3.083 179.166 176.094 -0.019 0.000 1.049 319 V CA 1.985 64.278 62.300 -0.012 0.000 1.024 319 V CB -1.281 30.530 31.823 -0.019 0.000 0.648 319 V HN 0.635 nan 8.190 nan 0.000 0.447 320 A N -0.258 122.548 122.820 -0.024 0.000 1.917 320 A HA -0.209 4.114 4.320 0.004 0.000 0.219 320 A C 2.398 179.959 177.584 -0.037 0.000 1.182 320 A CA 2.361 54.381 52.037 -0.029 0.000 0.633 320 A CB -0.793 18.192 19.000 -0.025 0.000 0.819 320 A HN 0.352 nan 8.150 nan 0.000 0.448 321 V N -0.325 119.571 119.914 -0.029 0.000 2.295 321 V HA -0.251 3.871 4.120 0.004 0.000 0.246 321 V C 3.060 179.119 176.094 -0.059 0.000 1.049 321 V CA 2.008 64.286 62.300 -0.036 0.000 1.024 321 V CB -1.254 30.556 31.823 -0.021 0.000 0.648 321 V HN 0.642 nan 8.190 nan 0.000 0.447 322 A N -0.308 122.479 122.820 -0.055 0.000 1.902 322 A HA -0.154 4.168 4.320 0.004 0.000 0.217 322 A C 2.205 179.699 177.584 -0.151 0.000 1.181 322 A CA 1.787 53.773 52.037 -0.086 0.000 0.623 322 A CB -0.535 18.438 19.000 -0.045 0.000 0.818 322 A HN 0.510 nan 8.150 nan 0.000 0.443 323 L N -0.923 120.233 121.223 -0.112 0.000 2.093 323 L HA -0.181 4.162 4.340 0.004 0.000 0.208 323 L C 2.568 179.324 176.870 -0.188 0.000 1.085 323 L CA 1.695 56.447 54.840 -0.147 0.000 0.755 323 L CB -0.374 41.651 42.059 -0.057 0.000 0.904 323 L HN 0.319 nan 8.230 nan 0.000 0.435 324 K N 0.560 120.881 120.400 -0.132 0.000 2.032 324 K HA -0.219 4.103 4.320 0.004 0.000 0.209 324 K C 2.099 178.608 176.600 -0.152 0.000 1.048 324 K CA 1.656 57.870 56.287 -0.122 0.000 0.927 324 K CB -0.270 32.183 32.500 -0.078 0.000 0.712 324 K HN 0.252 nan 8.250 nan 0.000 0.441 325 Q N -0.663 119.043 119.800 -0.158 0.000 2.152 325 Q HA -0.161 4.181 4.340 0.004 0.000 0.206 325 Q C 1.973 177.798 176.000 -0.292 0.000 0.985 325 Q CA 1.752 57.462 55.803 -0.156 0.000 0.863 325 Q CB -0.308 28.354 28.738 -0.127 0.000 0.904 325 Q HN 0.476 nan 8.270 nan 0.000 0.422 326 A N -0.263 122.219 122.820 -0.563 0.000 2.121 326 A HA -0.136 4.186 4.320 0.004 0.000 0.218 326 A C 2.042 179.334 177.584 -0.487 0.000 1.154 326 A CA 0.868 52.267 52.037 -1.064 0.000 0.679 326 A CB -0.461 17.920 19.000 -1.032 0.000 0.795 326 A HN 0.486 nan 8.150 nan 0.000 0.458 327 C N -0.050 119.082 119.300 -0.279 0.000 2.514 327 C HA 0.088 4.550 4.460 0.004 0.000 0.271 327 C C 1.710 176.668 174.990 -0.054 0.000 1.399 327 C CA 0.523 59.446 59.018 -0.157 0.000 1.765 327 C CB -1.522 26.133 27.740 -0.141 0.000 1.893 327 C HN 0.712 nan 8.230 nan 0.000 0.531 328 T N -0.383 114.165 114.554 -0.011 0.000 2.868 328 T HA 0.188 4.540 4.350 0.004 0.000 0.292 328 T C -1.552 173.199 174.700 0.086 0.000 1.028 328 T CA -0.857 61.265 62.100 0.037 0.000 1.059 328 T CB 0.762 69.657 68.868 0.046 0.000 0.991 328 T HN 0.021 nan 8.240 nan 0.000 0.531 329 P HA -0.029 nan 4.420 nan 0.000 0.218 329 P C 1.435 178.784 177.300 0.082 0.000 1.149 329 P CA 0.979 64.115 63.100 0.060 0.000 0.817 329 P CB -0.147 31.574 31.700 0.036 0.000 0.785 330 M N -2.284 117.371 119.600 0.092 0.000 2.117 330 M HA -0.086 4.397 4.480 0.004 0.000 0.262 330 M C 1.941 178.331 176.300 0.150 0.000 1.065 330 M CA 1.647 57.007 55.300 0.100 0.000 1.114 330 M CB -1.547 31.104 32.600 0.085 0.000 1.361 330 M HN -0.167 nan 8.290 nan 0.000 0.408 331 F N 0.840 120.822 119.950 0.053 0.000 2.126 331 F HA -0.232 4.297 4.527 0.004 0.000 0.299 331 F C 2.643 178.514 175.800 0.119 0.000 1.096 331 F CA 1.902 59.962 58.000 0.099 0.000 1.255 331 F CB -0.283 38.740 39.000 0.038 0.000 0.997 331 F HN 0.052 nan 8.300 nan 0.000 0.479 332 R N 0.209 120.788 120.500 0.131 0.000 2.120 332 R HA -0.146 4.196 4.340 0.004 0.000 0.234 332 R C 2.108 178.376 176.300 -0.053 0.000 1.123 332 R CA 1.641 57.752 56.100 0.019 0.000 0.975 332 R CB -0.273 30.058 30.300 0.051 0.000 0.866 332 R HN 0.215 nan 8.270 nan 0.000 0.446 333 E N -0.125 120.071 120.200 -0.007 0.000 2.047 333 E HA -0.216 4.137 4.350 0.004 0.000 0.191 333 E C 1.663 178.244 176.600 -0.032 0.000 0.987 333 E CA 1.099 57.493 56.400 -0.008 0.000 0.799 333 E CB -0.590 29.128 29.700 0.031 0.000 0.752 333 E HN 0.413 nan 8.360 nan 0.000 0.449 334 Y N 2.351 122.562 120.300 -0.149 0.000 2.069 334 Y HA -0.298 4.255 4.550 0.004 0.000 0.278 334 Y C 2.453 178.199 175.900 -0.256 0.000 1.175 334 Y CA 2.139 60.119 58.100 -0.200 0.000 1.134 334 Y CB -0.541 37.751 38.460 -0.280 0.000 0.965 334 Y HN -0.081 nan 8.280 nan 0.000 0.498 335 S N 0.638 115.976 115.700 -0.604 0.000 2.368 335 S HA -0.183 4.289 4.470 0.004 0.000 0.225 335 S C 2.096 176.478 174.600 -0.363 0.000 1.030 335 S CA 1.510 59.347 58.200 -0.606 0.000 0.999 335 S CB -0.681 62.258 63.200 -0.435 0.000 0.844 335 S HN 0.484 nan 8.310 nan 0.000 0.459 336 L N 1.118 122.202 121.223 -0.231 0.000 2.042 336 L HA -0.210 4.133 4.340 0.004 0.000 0.210 336 L C 2.808 179.578 176.870 -0.167 0.000 1.076 336 L CA 1.431 56.181 54.840 -0.151 0.000 0.749 336 L CB -0.481 41.525 42.059 -0.090 0.000 0.893 336 L HN 0.283 nan 8.230 nan 0.000 0.432 337 Q N -0.289 119.399 119.800 -0.186 0.000 2.167 337 Q HA -0.137 4.205 4.340 0.004 0.000 0.202 337 Q C 2.084 177.950 176.000 -0.223 0.000 0.970 337 Q CA 1.484 57.198 55.803 -0.149 0.000 0.855 337 Q CB -0.204 28.492 28.738 -0.069 0.000 0.911 337 Q HN 0.303 nan 8.270 nan 0.000 0.438 338 V N 0.346 120.044 119.914 -0.360 0.000 2.287 338 V HA -0.288 3.835 4.120 0.004 0.000 0.248 338 V C 2.261 178.195 176.094 -0.267 0.000 1.053 338 V CA 1.822 63.909 62.300 -0.355 0.000 1.027 338 V CB -0.613 30.945 31.823 -0.442 0.000 0.646 338 V HN 0.404 nan 8.190 nan 0.000 0.447 339 L N -0.579 120.516 121.223 -0.213 0.000 2.012 339 L HA -0.240 4.103 4.340 0.004 0.000 0.210 339 L C 2.619 179.392 176.870 -0.161 0.000 1.073 339 L CA 1.882 56.630 54.840 -0.153 0.000 0.748 339 L CB -0.656 41.336 42.059 -0.111 0.000 0.891 339 L HN 0.315 nan 8.230 nan 0.000 0.431 340 K N -0.290 120.017 120.400 -0.155 0.000 2.057 340 K HA -0.122 4.200 4.320 0.004 0.000 0.206 340 K C 1.916 178.408 176.600 -0.181 0.000 1.050 340 K CA 1.265 57.476 56.287 -0.127 0.000 0.935 340 K CB -0.165 32.286 32.500 -0.082 0.000 0.715 340 K HN 0.272 nan 8.250 nan 0.000 0.439 341 N N 1.102 119.629 118.700 -0.288 0.000 2.120 341 N HA -0.131 4.612 4.740 0.004 0.000 0.188 341 N C 1.707 176.827 175.510 -0.649 0.000 1.024 341 N CA 1.371 54.083 53.050 -0.563 0.000 0.852 341 N CB -0.407 37.542 38.487 -0.897 0.000 1.003 341 N HN 0.175 nan 8.380 nan 0.000 0.424 342 A N 1.690 124.227 122.820 -0.471 0.000 1.902 342 A HA -0.114 4.209 4.320 0.004 0.000 0.217 342 A C 2.249 179.713 177.584 -0.199 0.000 1.181 342 A CA 1.105 52.950 52.037 -0.319 0.000 0.623 342 A CB -0.313 18.549 19.000 -0.231 0.000 0.818 342 A HN 0.138 nan 8.150 nan 0.000 0.443 343 R N -0.594 119.809 120.500 -0.161 0.000 2.081 343 R HA -0.107 4.235 4.340 0.004 0.000 0.235 343 R C 2.508 178.764 176.300 -0.074 0.000 1.131 343 R CA 1.331 57.370 56.100 -0.101 0.000 0.960 343 R CB -0.806 29.444 30.300 -0.082 0.000 0.856 343 R HN 0.535 nan 8.270 nan 0.000 0.436 344 A N 1.344 124.117 122.820 -0.079 0.000 1.883 344 A HA -0.228 4.095 4.320 0.004 0.000 0.217 344 A C 2.244 179.838 177.584 0.016 0.000 1.186 344 A CA 1.778 53.804 52.037 -0.017 0.000 0.624 344 A CB -0.499 18.508 19.000 0.012 0.000 0.822 344 A HN 0.340 nan 8.150 nan 0.000 0.444 345 M N -0.342 119.257 119.600 -0.002 0.000 2.086 345 M HA -0.096 4.387 4.480 0.004 0.000 0.261 345 M C 2.254 178.557 176.300 0.006 0.000 1.067 345 M CA 1.876 57.216 55.300 0.067 0.000 1.116 345 M CB -0.257 32.400 32.600 0.095 0.000 1.348 345 M HN 0.393 nan 8.290 nan 0.000 0.407 346 A N 0.460 123.261 122.820 -0.033 0.000 1.883 346 A HA -0.215 4.107 4.320 0.004 0.000 0.217 346 A C 1.768 179.347 177.584 -0.009 0.000 1.186 346 A CA 2.191 54.208 52.037 -0.033 0.000 0.624 346 A CB -1.114 17.855 19.000 -0.052 0.000 0.822 346 A HN 0.613 nan 8.150 nan 0.000 0.444 347 D N 0.120 120.516 120.400 -0.007 0.000 2.097 347 D HA -0.098 4.544 4.640 0.004 0.000 0.195 347 D C 2.284 178.598 176.300 0.022 0.000 0.989 347 D CA 1.636 55.639 54.000 0.006 0.000 0.827 347 D CB -0.624 40.177 40.800 0.001 0.000 0.966 347 D HN 0.416 nan 8.370 nan 0.000 0.456 348 A N 0.854 123.689 122.820 0.026 0.000 1.948 348 A HA -0.191 4.132 4.320 0.004 0.000 0.220 348 A C 2.439 180.051 177.584 0.046 0.000 1.177 348 A CA 1.205 53.262 52.037 0.033 0.000 0.636 348 A CB -0.852 18.168 19.000 0.034 0.000 0.815 348 A HN 0.222 nan 8.150 nan 0.000 0.449 349 L N -1.054 120.185 121.223 0.028 0.000 2.027 349 L HA -0.138 4.204 4.340 0.004 0.000 0.206 349 L C 2.583 179.561 176.870 0.180 0.000 1.074 349 L CA 1.021 55.889 54.840 0.047 0.000 0.745 349 L CB -0.470 41.548 42.059 -0.068 0.000 0.898 349 L HN 0.371 nan 8.230 nan 0.000 0.433 350 L N -0.452 120.831 121.223 0.100 0.000 2.046 350 L HA -0.229 4.113 4.340 0.004 0.000 0.208 350 L C 2.466 179.381 176.870 0.075 0.000 1.077 350 L CA 1.354 56.246 54.840 0.086 0.000 0.747 350 L CB -0.490 41.594 42.059 0.042 0.000 0.896 350 L HN 0.278 nan 8.230 nan 0.000 0.432 351 E N -0.090 120.149 120.200 0.064 0.000 2.204 351 E HA -0.168 4.184 4.350 0.004 0.000 0.195 351 E C 1.710 178.345 176.600 0.058 0.000 0.990 351 E CA 0.743 57.172 56.400 0.047 0.000 0.821 351 E CB 0.045 29.766 29.700 0.035 0.000 0.750 351 E HN 0.424 nan 8.360 nan 0.000 0.477 352 R N -0.301 120.267 120.500 0.112 0.000 2.391 352 R HA 0.131 4.473 4.340 0.004 0.000 0.249 352 R C 0.751 177.076 176.300 0.042 0.000 0.957 352 R CA 0.527 56.699 56.100 0.120 0.000 1.093 352 R CB 0.628 31.065 30.300 0.229 0.000 1.156 352 R HN 0.204 nan 8.270 nan 0.000 0.526 353 G N 0.941 109.762 108.800 0.035 0.000 2.143 353 G HA2 -0.314 3.648 3.960 0.004 0.000 0.248 353 G HA3 -0.314 3.648 3.960 0.004 0.000 0.248 353 G C -0.164 174.658 174.900 -0.129 0.000 0.991 353 G CA -0.109 44.958 45.100 -0.056 0.000 0.689 353 G HN 0.325 nan 8.290 nan 0.000 0.522 354 Y N 1.240 121.539 120.300 -0.003 0.000 2.379 354 Y HA 0.469 5.021 4.550 0.004 0.000 0.337 354 Y C 1.295 177.191 175.900 -0.008 0.000 1.238 354 Y CA 0.457 58.555 58.100 -0.003 0.000 1.405 354 Y CB 1.038 39.498 38.460 -0.000 0.000 1.310 354 Y HN 0.174 nan 8.280 nan 0.000 0.569 355 S N 3.267 119.049 115.700 0.137 0.000 2.508 355 S HA 0.558 5.031 4.470 0.004 0.000 0.284 355 S C -0.738 173.907 174.600 0.074 0.000 1.192 355 S CA -0.877 57.369 58.200 0.075 0.000 1.070 355 S CB 0.504 63.727 63.200 0.037 0.000 1.004 355 S HN 0.395 nan 8.310 nan 0.000 0.493 356 L N 2.725 123.971 121.223 0.038 0.000 2.313 356 L HA 0.425 4.768 4.340 0.004 0.000 0.283 356 L C -0.415 176.451 176.870 -0.007 0.000 1.013 356 L CA -1.117 53.728 54.840 0.009 0.000 0.816 356 L CB 1.456 43.510 42.059 -0.007 0.000 1.236 356 L HN 0.364 nan 8.230 nan 0.000 0.419 357 V N 3.278 123.184 119.914 -0.013 0.000 2.509 357 V HA -0.091 4.031 4.120 0.004 0.000 0.297 357 V C 1.216 177.285 176.094 -0.041 0.000 1.014 357 V CA 1.292 63.582 62.300 -0.017 0.000 1.127 357 V CB 0.678 32.494 31.823 -0.010 0.000 0.925 357 V HN 1.178 nan 8.190 nan 0.000 0.480 358 S N 2.689 118.370 115.700 -0.032 0.000 3.018 358 S HA -0.203 4.269 4.470 0.004 0.000 0.274 358 S C 1.381 175.952 174.600 -0.048 0.000 1.300 358 S CA 1.172 59.343 58.200 -0.048 0.000 1.179 358 S CB -1.880 61.257 63.200 -0.104 0.000 1.427 358 S HN 2.812 nan 8.310 nan 0.000 0.668 359 G N -0.568 108.212 108.800 -0.034 0.000 2.189 359 G HA2 0.238 4.200 3.960 0.004 0.000 0.267 359 G HA3 0.238 4.200 3.960 0.004 0.000 0.267 359 G C 1.071 175.950 174.900 -0.035 0.000 0.975 359 G CA 0.820 45.904 45.100 -0.026 0.000 0.644 359 G HN 2.523 nan 8.290 nan 0.000 0.537 360 G N -2.715 106.051 108.800 -0.056 0.000 2.512 360 G HA2 0.651 4.613 3.960 0.004 0.000 0.181 360 G HA3 0.651 4.613 3.960 0.004 0.000 0.181 360 G C -0.627 174.214 174.900 -0.098 0.000 1.173 360 G CA 0.959 46.020 45.100 -0.065 0.000 0.988 360 G HN 1.642 nan 8.290 nan 0.000 0.485 361 T N -0.620 113.874 114.554 -0.100 0.000 2.942 361 T HA 0.563 4.916 4.350 0.004 0.000 0.327 361 T C -1.538 173.100 174.700 -0.103 0.000 1.360 361 T CA -0.169 61.856 62.100 -0.124 0.000 1.055 361 T CB 1.889 70.677 68.868 -0.133 0.000 1.261 361 T HN 0.303 nan 8.240 nan 0.000 0.485 362 D N 2.180 122.517 120.400 -0.104 0.000 2.513 362 D HA 0.212 4.854 4.640 0.004 0.000 0.222 362 D C 0.385 176.661 176.300 -0.039 0.000 1.210 362 D CA -0.022 53.937 54.000 -0.067 0.000 0.825 362 D CB 0.595 41.361 40.800 -0.057 0.000 1.037 362 D HN 0.651 nan 8.370 nan 0.000 0.506 363 N N -0.727 117.947 118.700 -0.043 0.000 3.643 363 N HA -0.032 4.710 4.740 0.004 0.000 0.336 363 N C 0.918 176.437 175.510 0.014 0.000 1.559 363 N CA -0.313 52.760 53.050 0.039 0.000 0.644 363 N CB -0.125 38.459 38.487 0.161 0.000 2.909 363 N HN -0.167 nan 8.380 nan 0.000 0.592 364 H N -0.785 118.245 119.070 -0.066 0.000 2.551 364 H HA 0.353 4.911 4.556 0.004 0.000 0.266 364 H C 0.179 175.458 175.328 -0.080 0.000 0.964 364 H CA -0.007 55.988 56.048 -0.087 0.000 1.180 364 H CB -0.467 29.263 29.762 -0.053 0.000 1.408 364 H HN 0.527 nan 8.280 nan 0.000 0.563 365 L N -0.365 120.492 121.223 -0.609 0.000 2.309 365 L HA 0.721 5.064 4.340 0.004 0.000 0.261 365 L C -0.519 176.193 176.870 -0.263 0.000 1.021 365 L CA -1.572 52.989 54.840 -0.466 0.000 0.823 365 L CB 2.351 44.055 42.059 -0.592 0.000 1.366 365 L HN -0.098 nan 8.230 nan 0.000 0.423 366 V N 0.196 120.003 119.914 -0.179 0.000 2.735 366 V HA 0.767 4.889 4.120 0.004 0.000 0.310 366 V C -1.354 174.680 176.094 -0.100 0.000 1.061 366 V CA -0.720 61.503 62.300 -0.129 0.000 0.913 366 V CB 1.821 33.586 31.823 -0.097 0.000 1.005 366 V HN 0.979 nan 8.190 nan 0.000 0.428 367 L N 5.610 126.783 121.223 -0.083 0.000 2.295 367 L HA 0.658 5.000 4.340 0.004 0.000 0.281 367 L C -0.370 176.480 176.870 -0.032 0.000 1.018 367 L CA -0.180 54.627 54.840 -0.054 0.000 0.841 367 L CB 1.302 43.334 42.059 -0.045 0.000 1.218 367 L HN 0.682 nan 8.230 nan 0.000 0.424 368 V N 4.161 124.061 119.914 -0.025 0.000 2.455 368 V HA 0.191 4.313 4.120 0.004 0.000 0.273 368 V C 0.097 176.207 176.094 0.027 0.000 1.045 368 V CA -0.493 61.810 62.300 0.005 0.000 0.976 368 V CB 1.083 32.898 31.823 -0.015 0.000 0.993 368 V HN 0.673 nan 8.190 nan 0.000 0.475 369 D N 4.651 125.077 120.400 0.043 0.000 2.393 369 D HA 0.190 4.832 4.640 0.004 0.000 0.232 369 D C 0.767 177.104 176.300 0.063 0.000 1.192 369 D CA -0.045 53.977 54.000 0.037 0.000 0.882 369 D CB 1.060 41.874 40.800 0.023 0.000 1.038 369 D HN 0.484 nan 8.370 nan 0.000 0.499 370 L N 3.337 124.595 121.223 0.059 0.000 2.610 370 L HA 0.070 4.412 4.340 0.004 0.000 0.232 370 L C 2.306 179.195 176.870 0.031 0.000 1.149 370 L CA 0.152 55.038 54.840 0.077 0.000 0.872 370 L CB 0.057 42.158 42.059 0.070 0.000 0.992 370 L HN 0.259 nan 8.230 nan 0.000 0.447 371 R N 0.354 120.861 120.500 0.013 0.000 2.075 371 R HA -0.112 4.231 4.340 0.004 0.000 0.232 371 R C -0.342 175.950 176.300 -0.013 0.000 1.126 371 R CA 1.232 57.329 56.100 -0.006 0.000 0.963 371 R CB -1.103 29.192 30.300 -0.009 0.000 0.858 371 R HN 0.280 nan 8.270 nan 0.000 0.435 372 P HA -0.103 nan 4.420 nan 0.000 0.226 372 P C 0.552 177.824 177.300 -0.045 0.000 1.153 372 P CA 1.103 64.186 63.100 -0.028 0.000 0.777 372 P CB 0.177 31.861 31.700 -0.028 0.000 0.794 373 K N -1.303 119.068 120.400 -0.048 0.000 2.365 373 K HA 0.179 4.502 4.320 0.004 0.000 0.197 373 K C 1.205 177.782 176.600 -0.038 0.000 1.042 373 K CA 0.891 57.135 56.287 -0.071 0.000 0.987 373 K CB -0.418 32.028 32.500 -0.090 0.000 0.779 373 K HN 0.111 nan 8.250 nan 0.000 0.484 374 G N 0.072 108.858 108.800 -0.024 0.000 2.131 374 G HA2 -0.216 3.747 3.960 0.004 0.000 0.223 374 G HA3 -0.216 3.747 3.960 0.004 0.000 0.223 374 G C -0.494 174.396 174.900 -0.017 0.000 0.990 374 G CA 0.213 45.301 45.100 -0.020 0.000 0.671 374 G HN 0.180 nan 8.290 nan 0.000 0.521 375 L N 0.712 121.928 121.223 -0.012 0.000 2.309 375 L HA 0.846 5.188 4.340 0.004 0.000 0.261 375 L C -0.250 176.596 176.870 -0.039 0.000 1.021 375 L CA -0.371 54.452 54.840 -0.028 0.000 0.823 375 L CB 1.893 43.956 42.059 0.007 0.000 1.366 375 L HN 0.359 nan 8.230 nan 0.000 0.423 376 D N 0.249 120.599 120.400 -0.084 0.000 2.392 376 D HA 0.500 5.142 4.640 0.004 0.000 0.246 376 D C 0.768 177.025 176.300 -0.071 0.000 1.013 376 D CA -0.238 53.718 54.000 -0.074 0.000 0.993 376 D CB 1.416 42.159 40.800 -0.095 0.000 1.219 376 D HN 0.571 nan 8.370 nan 0.000 0.538 377 G N -0.546 108.226 108.800 -0.048 0.000 2.421 377 G HA2 -0.056 3.906 3.960 0.004 0.000 0.217 377 G HA3 -0.056 3.906 3.960 0.004 0.000 0.217 377 G C 1.419 176.295 174.900 -0.039 0.000 1.143 377 G CA 0.617 45.700 45.100 -0.029 0.000 0.784 377 G HN 0.617 nan 8.290 nan 0.000 0.541 378 A N 1.123 123.905 122.820 -0.064 0.000 1.865 378 A HA -0.050 4.272 4.320 0.004 0.000 0.217 378 A C 2.423 179.949 177.584 -0.097 0.000 1.191 378 A CA 1.693 53.690 52.037 -0.067 0.000 0.623 378 A CB -0.446 18.507 19.000 -0.079 0.000 0.826 378 A HN 0.339 nan 8.150 nan 0.000 0.444 379 R N -0.708 119.650 120.500 -0.238 0.000 2.083 379 R HA -0.126 4.216 4.340 0.004 0.000 0.237 379 R C 2.534 178.815 176.300 -0.031 0.000 1.137 379 R CA 1.377 57.230 56.100 -0.411 0.000 0.951 379 R CB -0.516 29.247 30.300 -0.895 0.000 0.851 379 R HN 0.529 nan 8.270 nan 0.000 0.434 380 A N 1.048 123.859 122.820 -0.015 0.000 1.902 380 A HA -0.226 4.096 4.320 0.004 0.000 0.217 380 A C 2.059 179.687 177.584 0.073 0.000 1.181 380 A CA 1.534 53.611 52.037 0.065 0.000 0.623 380 A CB -0.518 18.510 19.000 0.047 0.000 0.818 380 A HN 0.454 nan 8.150 nan 0.000 0.443 381 E N -0.527 119.699 120.200 0.043 0.000 2.070 381 E HA -0.308 4.044 4.350 0.004 0.000 0.197 381 E C 2.242 178.884 176.600 0.071 0.000 1.004 381 E CA 1.703 58.130 56.400 0.045 0.000 0.805 381 E CB -0.095 29.622 29.700 0.027 0.000 0.744 381 E HN 0.422 nan 8.360 nan 0.000 0.451 382 R N 0.366 120.926 120.500 0.100 0.000 2.073 382 R HA -0.064 4.278 4.340 0.004 0.000 0.229 382 R C 2.219 178.605 176.300 0.144 0.000 1.120 382 R CA 1.471 57.650 56.100 0.131 0.000 0.967 382 R CB -0.800 29.611 30.300 0.185 0.000 0.862 382 R HN 0.131 nan 8.270 nan 0.000 0.436 383 V N 1.093 121.123 119.914 0.194 0.000 2.287 383 V HA -0.252 3.870 4.120 0.004 0.000 0.248 383 V C 2.408 178.557 176.094 0.091 0.000 1.053 383 V CA 2.018 64.408 62.300 0.150 0.000 1.027 383 V CB -0.541 31.397 31.823 0.191 0.000 0.646 383 V HN 0.291 nan 8.190 nan 0.000 0.447 384 L N -0.172 121.102 121.223 0.086 0.000 2.042 384 L HA -0.257 4.085 4.340 0.004 0.000 0.210 384 L C 2.631 179.525 176.870 0.040 0.000 1.076 384 L CA 2.190 57.064 54.840 0.057 0.000 0.749 384 L CB -0.643 41.446 42.059 0.051 0.000 0.893 384 L HN 0.467 nan 8.230 nan 0.000 0.432 385 E N 0.705 120.933 120.200 0.047 0.000 2.070 385 E HA -0.259 4.093 4.350 0.004 0.000 0.197 385 E C 2.250 178.867 176.600 0.028 0.000 1.004 385 E CA 1.348 57.770 56.400 0.037 0.000 0.805 385 E CB -0.117 29.610 29.700 0.045 0.000 0.744 385 E HN 0.465 nan 8.360 nan 0.000 0.451 386 L N 0.595 121.838 121.223 0.033 0.000 2.465 386 L HA -0.059 4.283 4.340 0.004 0.000 0.224 386 L C 1.754 178.626 176.870 0.004 0.000 1.145 386 L CA 0.355 55.207 54.840 0.019 0.000 0.834 386 L CB 0.206 42.278 42.059 0.022 0.000 0.944 386 L HN 0.219 nan 8.230 nan 0.000 0.451 387 V N -5.266 114.648 119.914 0.001 0.000 3.099 387 V HA 0.286 4.408 4.120 0.004 0.000 0.356 387 V C 0.850 176.918 176.094 -0.043 0.000 1.364 387 V CA -0.107 62.178 62.300 -0.026 0.000 1.229 387 V CB 0.041 31.845 31.823 -0.031 0.000 1.227 387 V HN 0.350 nan 8.190 nan 0.000 0.493 388 S N 0.400 116.088 115.700 -0.019 0.000 3.561 388 S HA -0.156 4.317 4.470 0.004 0.000 0.318 388 S C 0.117 174.710 174.600 -0.012 0.000 1.181 388 S CA 1.190 59.381 58.200 -0.015 0.000 0.916 388 S CB -1.943 61.242 63.200 -0.025 0.000 0.966 388 S HN 0.783 nan 8.310 nan 0.000 0.550 389 I N 2.322 122.890 120.570 -0.004 0.000 2.354 389 I HA 0.285 4.457 4.170 0.004 0.000 0.286 389 I C 0.580 176.708 176.117 0.018 0.000 1.007 389 I CA -0.388 60.917 61.300 0.008 0.000 1.167 389 I CB 1.571 39.579 38.000 0.013 0.000 1.320 389 I HN 0.211 nan 8.210 nan 0.000 0.458 390 T N 3.140 117.705 114.554 0.019 0.000 2.749 390 T HA 0.833 5.185 4.350 0.004 0.000 0.287 390 T C -0.187 174.524 174.700 0.018 0.000 0.970 390 T CA -0.576 61.537 62.100 0.022 0.000 0.980 390 T CB 1.917 70.800 68.868 0.024 0.000 0.924 390 T HN 0.687 nan 8.240 nan 0.000 0.456 391 A N 3.666 126.498 122.820 0.020 0.000 2.524 391 A HA 0.852 5.174 4.320 0.004 0.000 0.289 391 A C -1.090 176.505 177.584 0.018 0.000 1.248 391 A CA -1.343 50.704 52.037 0.017 0.000 0.712 391 A CB 1.223 20.231 19.000 0.013 0.000 1.312 391 A HN 0.817 nan 8.150 nan 0.000 0.441 392 N N 0.174 118.883 118.700 0.014 0.000 2.284 392 N HA 0.451 5.193 4.740 0.004 0.000 0.300 392 N C -0.932 174.582 175.510 0.006 0.000 1.047 392 N CA -0.842 52.217 53.050 0.014 0.000 0.821 392 N CB 1.887 40.384 38.487 0.018 0.000 1.337 392 N HN 0.717 nan 8.380 nan 0.000 0.482 393 K N 0.539 120.942 120.400 0.005 0.000 2.355 393 K HA 0.234 4.556 4.320 0.004 0.000 0.270 393 K C -0.873 175.723 176.600 -0.006 0.000 1.003 393 K CA -0.136 56.149 56.287 -0.003 0.000 0.957 393 K CB 0.514 33.009 32.500 -0.008 0.000 0.939 393 K HN 0.510 nan 8.250 nan 0.000 0.482 394 N N 0.577 119.271 118.700 -0.010 0.000 2.308 394 N HA 0.172 4.914 4.740 0.004 0.000 0.283 394 N C -1.656 173.845 175.510 -0.015 0.000 1.105 394 N CA -0.565 52.477 53.050 -0.013 0.000 0.840 394 N CB 2.158 40.636 38.487 -0.015 0.000 1.633 394 N HN 0.640 nan 8.380 nan 0.000 0.476 395 T N 1.532 116.076 114.554 -0.018 0.000 2.940 395 T HA 0.152 4.504 4.350 0.004 0.000 0.309 395 T C -0.221 174.469 174.700 -0.016 0.000 1.056 395 T CA 0.142 62.230 62.100 -0.020 0.000 1.137 395 T CB -0.144 68.708 68.868 -0.025 0.000 0.976 395 T HN 0.409 nan 8.240 nan 0.000 0.547 396 C N 4.158 123.449 119.300 -0.015 0.000 2.470 396 C HA 0.506 4.968 4.460 0.004 0.000 0.341 396 C C -2.196 172.786 174.990 -0.013 0.000 1.190 396 C CA -1.773 57.239 59.018 -0.010 0.000 1.904 396 C CB 1.005 28.741 27.740 -0.007 0.000 2.354 396 C HN 0.637 nan 8.230 nan 0.000 0.509 397 P HA 0.218 nan 4.420 nan 0.000 0.260 397 P C 0.742 178.033 177.300 -0.015 0.000 1.185 397 P CA 1.882 64.974 63.100 -0.014 0.000 0.763 397 P CB 0.001 31.697 31.700 -0.007 0.000 0.776 398 G N 2.247 111.035 108.800 -0.019 0.000 2.194 398 G HA2 -0.199 3.764 3.960 0.004 0.000 0.236 398 G HA3 -0.199 3.764 3.960 0.004 0.000 0.236 398 G C 0.106 174.994 174.900 -0.020 0.000 0.987 398 G CA -0.399 44.689 45.100 -0.019 0.000 0.635 398 G HN 0.480 nan 8.290 nan 0.000 0.520 399 D N 0.126 120.514 120.400 -0.021 0.000 2.443 399 D HA 0.314 4.956 4.640 0.004 0.000 0.239 399 D C 1.788 178.074 176.300 -0.023 0.000 1.136 399 D CA -0.221 53.766 54.000 -0.022 0.000 0.879 399 D CB 0.586 41.373 40.800 -0.023 0.000 1.195 399 D HN 0.258 nan 8.370 nan 0.000 0.443 400 R N 0.829 121.315 120.500 -0.023 0.000 2.075 400 R HA 0.017 4.360 4.340 0.004 0.000 0.220 400 R C 0.882 177.168 176.300 -0.023 0.000 1.118 400 R CA 0.331 56.417 56.100 -0.022 0.000 0.986 400 R CB -0.308 29.980 30.300 -0.021 0.000 0.884 400 R HN 0.331 nan 8.270 nan 0.000 0.439 401 S N -0.376 115.310 115.700 -0.024 0.000 2.473 401 S HA 0.491 4.963 4.470 0.004 0.000 0.307 401 S C 0.379 174.965 174.600 -0.024 0.000 1.094 401 S CA -0.353 57.833 58.200 -0.024 0.000 1.070 401 S CB 2.016 65.201 63.200 -0.025 0.000 1.019 401 S HN 0.265 nan 8.310 nan 0.000 0.480 402 A N 3.911 126.718 122.820 -0.021 0.000 2.208 402 A HA 0.319 4.641 4.320 0.004 0.000 0.209 402 A C 1.903 179.476 177.584 -0.018 0.000 1.161 402 A CA 1.139 53.164 52.037 -0.019 0.000 0.782 402 A CB -0.982 18.008 19.000 -0.017 0.000 0.816 402 A HN 1.342 nan 8.150 nan 0.000 0.477 403 I N -0.922 119.636 120.570 -0.020 0.000 2.628 403 I HA 0.111 4.283 4.170 0.004 0.000 0.255 403 I C 1.720 177.818 176.117 -0.032 0.000 1.119 403 I CA 1.682 62.970 61.300 -0.021 0.000 1.448 403 I CB -1.135 36.854 38.000 -0.018 0.000 1.133 403 I HN 0.418 nan 8.210 nan 0.000 0.438 404 T N 0.016 114.547 114.554 -0.038 0.000 3.390 404 T HA 0.510 4.862 4.350 0.004 0.000 0.315 404 T C -2.679 171.995 174.700 -0.044 0.000 1.799 404 T CA -1.780 60.288 62.100 -0.053 0.000 1.553 404 T CB -0.094 68.734 68.868 -0.065 0.000 1.002 404 T HN 0.471 nan 8.240 nan 0.000 0.715 405 P HA 0.210 nan 4.420 nan 0.000 0.270 405 P C 1.104 178.386 177.300 -0.031 0.000 1.223 405 P CA -0.023 63.059 63.100 -0.030 0.000 0.785 405 P CB 0.616 32.302 31.700 -0.024 0.000 0.923 406 G N 0.248 109.034 108.800 -0.024 0.000 2.985 406 G HA2 0.289 4.251 3.960 0.004 0.000 0.209 406 G HA3 0.289 4.251 3.960 0.004 0.000 0.209 406 G C 0.647 175.542 174.900 -0.008 0.000 1.165 406 G CA 0.206 45.295 45.100 -0.018 0.000 0.776 406 G HN 0.765 nan 8.290 nan 0.000 0.541 407 G N -0.871 107.924 108.800 -0.008 0.000 2.569 407 G HA2 0.563 4.526 3.960 0.004 0.000 0.300 407 G HA3 0.563 4.526 3.960 0.004 0.000 0.300 407 G C -1.932 172.965 174.900 -0.004 0.000 1.269 407 G CA -0.726 44.373 45.100 -0.002 0.000 0.959 407 G HN 0.235 nan 8.290 nan 0.000 0.478 408 L N 0.304 121.524 121.223 -0.005 0.000 2.406 408 L HA 0.596 4.938 4.340 0.004 0.000 0.272 408 L C 0.095 176.952 176.870 -0.021 0.000 0.980 408 L CA -0.724 54.111 54.840 -0.010 0.000 0.831 408 L CB 1.861 43.916 42.059 -0.007 0.000 1.253 408 L HN 0.558 nan 8.230 nan 0.000 0.406 409 R N 4.929 125.417 120.500 -0.020 0.000 2.308 409 R HA 0.715 5.058 4.340 0.004 0.000 0.305 409 R C -1.567 174.717 176.300 -0.026 0.000 1.053 409 R CA -0.410 55.672 56.100 -0.031 0.000 0.957 409 R CB 0.594 30.878 30.300 -0.026 0.000 1.022 409 R HN 0.708 nan 8.270 nan 0.000 0.461 410 L N 2.976 124.175 121.223 -0.041 0.000 2.408 410 L HA 0.614 4.956 4.340 0.004 0.000 0.268 410 L C 0.127 176.976 176.870 -0.037 0.000 0.986 410 L CA -0.959 53.870 54.840 -0.019 0.000 0.820 410 L CB 2.376 44.430 42.059 -0.008 0.000 1.303 410 L HN 0.771 nan 8.230 nan 0.000 0.411 411 G N 0.210 109.015 108.800 0.008 0.000 2.519 411 G HA2 0.594 4.556 3.960 0.004 0.000 0.307 411 G HA3 0.594 4.556 3.960 0.004 0.000 0.307 411 G C 0.153 175.106 174.900 0.087 0.000 1.266 411 G CA 0.070 45.169 45.100 -0.002 0.000 0.970 411 G HN 0.713 nan 8.290 nan 0.000 0.481 412 A N 1.526 124.353 122.820 0.012 0.000 2.081 412 A HA 0.307 4.629 4.320 0.004 0.000 0.214 412 A C 0.002 177.643 177.584 0.096 0.000 1.158 412 A CA 0.869 52.896 52.037 -0.016 0.000 0.724 412 A CB -0.447 18.306 19.000 -0.412 0.000 0.826 412 A HN 0.459 nan 8.150 nan 0.000 0.463 413 P HA -0.184 nan 4.420 nan 0.000 0.214 413 P C 1.854 179.273 177.300 0.198 0.000 1.163 413 P CA 2.216 65.398 63.100 0.137 0.000 0.883 413 P CB -0.054 31.726 31.700 0.134 0.000 0.788 414 A N -0.569 122.301 122.820 0.083 0.000 1.858 414 A HA -0.172 4.151 4.320 0.004 0.000 0.216 414 A C 2.252 179.939 177.584 0.171 0.000 1.190 414 A CA 1.599 53.633 52.037 -0.004 0.000 0.617 414 A CB -1.714 17.127 19.000 -0.266 0.000 0.827 414 A HN 0.103 nan 8.150 nan 0.000 0.443 415 L N -0.557 120.689 121.223 0.039 0.000 2.141 415 L HA -0.136 4.207 4.340 0.004 0.000 0.209 415 L C 2.614 179.504 176.870 0.033 0.000 1.094 415 L CA 1.558 56.221 54.840 -0.295 0.000 0.763 415 L CB -0.840 40.637 42.059 -0.970 0.000 0.908 415 L HN 0.353 nan 8.230 nan 0.000 0.437 416 T N -1.265 113.471 114.554 0.302 0.000 2.881 416 T HA -0.131 4.222 4.350 0.004 0.000 0.270 416 T C 2.083 177.053 174.700 0.451 0.000 1.068 416 T CA 1.415 63.749 62.100 0.391 0.000 1.131 416 T CB -0.060 68.945 68.868 0.228 0.000 0.871 416 T HN 0.254 nan 8.240 nan 0.000 0.479 417 S N 1.041 116.987 115.700 0.411 0.000 2.453 417 S HA 0.027 4.499 4.470 0.004 0.000 0.231 417 S C 1.727 176.445 174.600 0.197 0.000 1.005 417 S CA 0.566 58.898 58.200 0.221 0.000 0.949 417 S CB -0.083 63.216 63.200 0.166 0.000 0.774 417 S HN 0.471 nan 8.310 nan 0.000 0.510 418 R N 0.815 121.454 120.500 0.232 0.000 2.356 418 R HA 0.209 4.551 4.340 0.004 0.000 0.234 418 R C -0.093 176.451 176.300 0.408 0.000 0.929 418 R CA 0.025 56.264 56.100 0.231 0.000 1.084 418 R CB 0.078 30.465 30.300 0.145 0.000 1.105 418 R HN 0.170 nan 8.270 nan 0.000 0.515 419 Q N -0.952 119.076 119.800 0.380 0.000 2.493 419 Q HA -0.172 4.171 4.340 0.004 0.000 0.260 419 Q C -0.828 175.468 176.000 0.493 0.000 0.873 419 Q CA 0.747 56.776 55.803 0.378 0.000 1.150 419 Q CB -2.030 26.880 28.738 0.286 0.000 1.393 419 Q HN 0.216 nan 8.270 nan 0.000 0.607 420 F N 1.283 121.356 119.950 0.205 0.000 2.572 420 F HA 0.130 4.660 4.527 0.004 0.000 0.370 420 F C 1.656 177.634 175.800 0.297 0.000 1.103 420 F CA 0.649 58.761 58.000 0.187 0.000 1.286 420 F CB 0.438 39.463 39.000 0.041 0.000 1.105 420 F HN -0.124 nan 8.300 nan 0.000 0.583 421 R N 2.269 123.004 120.500 0.390 0.000 2.944 421 R HA 0.284 4.626 4.340 0.004 0.000 0.233 421 R C 1.045 177.553 176.300 0.347 0.000 1.346 421 R CA -0.770 55.510 56.100 0.300 0.000 1.082 421 R CB 0.399 30.811 30.300 0.187 0.000 1.434 421 R HN 0.484 nan 8.270 nan 0.000 0.510 422 E N 0.849 121.180 120.200 0.219 0.000 2.110 422 E HA -0.172 4.181 4.350 0.004 0.000 0.193 422 E C 1.063 177.798 176.600 0.224 0.000 0.988 422 E CA 1.445 57.966 56.400 0.202 0.000 0.804 422 E CB -0.013 29.743 29.700 0.093 0.000 0.745 422 E HN 0.433 nan 8.360 nan 0.000 0.458 423 D N 0.519 121.018 120.400 0.164 0.000 2.178 423 D HA -0.122 4.520 4.640 0.004 0.000 0.202 423 D C 1.236 177.621 176.300 0.142 0.000 0.974 423 D CA 0.845 54.919 54.000 0.122 0.000 0.841 423 D CB -0.198 40.654 40.800 0.086 0.000 0.953 423 D HN 0.171 nan 8.370 nan 0.000 0.478 424 D N -0.353 120.163 120.400 0.192 0.000 2.144 424 D HA -0.132 4.510 4.640 0.004 0.000 0.199 424 D C 1.920 178.334 176.300 0.190 0.000 0.984 424 D CA 0.528 54.630 54.000 0.170 0.000 0.834 424 D CB -0.312 40.419 40.800 -0.114 0.000 0.955 424 D HN 0.252 nan 8.370 nan 0.000 0.465 425 F N 1.538 121.629 119.950 0.235 0.000 2.186 425 F HA -0.035 4.495 4.527 0.004 0.000 0.299 425 F C 2.521 178.366 175.800 0.075 0.000 1.090 425 F CA 0.893 59.005 58.000 0.187 0.000 1.307 425 F CB -0.085 38.993 39.000 0.130 0.000 1.019 425 F HN -0.177 nan 8.300 nan 0.000 0.489 426 R N -0.350 120.257 120.500 0.179 0.000 2.091 426 R HA -0.194 4.148 4.340 0.004 0.000 0.238 426 R C 2.209 178.471 176.300 -0.063 0.000 1.136 426 R CA 1.464 57.596 56.100 0.053 0.000 0.959 426 R CB -0.496 29.827 30.300 0.038 0.000 0.856 426 R HN 0.102 nan 8.270 nan 0.000 0.437 427 R N 0.866 121.294 120.500 -0.120 0.000 2.103 427 R HA -0.136 4.206 4.340 0.004 0.000 0.242 427 R C 2.092 178.139 176.300 -0.422 0.000 1.142 427 R CA 1.452 57.329 56.100 -0.372 0.000 0.960 427 R CB -0.552 29.472 30.300 -0.461 0.000 0.858 427 R HN 0.042 nan 8.270 nan 0.000 0.439 428 V N -0.565 119.266 119.914 -0.138 0.000 2.343 428 V HA -0.218 3.905 4.120 0.004 0.000 0.247 428 V C 2.218 178.318 176.094 0.010 0.000 1.051 428 V CA 1.750 64.065 62.300 0.024 0.000 1.036 428 V CB -0.287 31.524 31.823 -0.020 0.000 0.654 428 V HN 0.195 nan 8.190 nan 0.000 0.451 429 V N 0.076 119.976 119.914 -0.023 0.000 2.343 429 V HA -0.274 3.848 4.120 0.004 0.000 0.247 429 V C 2.303 178.361 176.094 -0.059 0.000 1.051 429 V CA 2.175 64.453 62.300 -0.036 0.000 1.036 429 V CB -0.723 31.087 31.823 -0.021 0.000 0.654 429 V HN 0.547 nan 8.190 nan 0.000 0.451 430 D N -0.127 120.189 120.400 -0.140 0.000 2.106 430 D HA -0.177 4.466 4.640 0.004 0.000 0.191 430 D C 1.992 178.221 176.300 -0.119 0.000 0.997 430 D CA 1.495 55.384 54.000 -0.185 0.000 0.834 430 D CB -0.351 40.232 40.800 -0.362 0.000 0.956 430 D HN 0.407 nan 8.370 nan 0.000 0.448 431 F N 0.795 120.698 119.950 -0.079 0.000 2.095 431 F HA -0.087 4.442 4.527 0.004 0.000 0.298 431 F C 2.503 178.290 175.800 -0.022 0.000 1.104 431 F CA 0.431 58.397 58.000 -0.058 0.000 1.232 431 F CB -0.827 38.126 39.000 -0.078 0.000 0.987 431 F HN -0.013 nan 8.300 nan 0.000 0.475 432 I N -0.144 120.524 120.570 0.164 0.000 2.226 432 I HA -0.315 3.857 4.170 0.004 0.000 0.245 432 I C 2.226 178.392 176.117 0.082 0.000 1.100 432 I CA 1.874 63.222 61.300 0.081 0.000 1.374 432 I CB -0.508 37.489 38.000 -0.005 0.000 1.057 432 I HN 0.087 nan 8.210 nan 0.000 0.413 433 D N 0.890 121.337 120.400 0.078 0.000 2.149 433 D HA -0.238 4.405 4.640 0.004 0.000 0.198 433 D C 2.093 178.481 176.300 0.147 0.000 0.990 433 D CA 1.465 55.563 54.000 0.164 0.000 0.839 433 D CB 0.050 40.952 40.800 0.169 0.000 0.948 433 D HN 0.296 nan 8.370 nan 0.000 0.460 434 E N -0.846 119.428 120.200 0.122 0.000 2.106 434 E HA -0.069 4.283 4.350 0.004 0.000 0.192 434 E C 2.105 178.774 176.600 0.115 0.000 0.984 434 E CA 0.843 57.312 56.400 0.116 0.000 0.806 434 E CB -0.197 29.585 29.700 0.137 0.000 0.750 434 E HN 0.420 nan 8.360 nan 0.000 0.458 435 G N 0.568 109.441 108.800 0.121 0.000 2.404 435 G HA2 -0.211 3.751 3.960 0.004 0.000 0.215 435 G HA3 -0.211 3.751 3.960 0.004 0.000 0.215 435 G C 1.696 176.671 174.900 0.125 0.000 1.174 435 G CA 0.556 45.721 45.100 0.110 0.000 0.780 435 G HN 0.123 nan 8.290 nan 0.000 0.537 436 V N 1.611 121.609 119.914 0.140 0.000 2.332 436 V HA -0.228 3.894 4.120 0.004 0.000 0.248 436 V C 2.733 178.912 176.094 0.141 0.000 1.055 436 V CA 1.942 64.338 62.300 0.160 0.000 1.038 436 V CB -0.511 31.448 31.823 0.226 0.000 0.651 436 V HN 0.309 nan 8.190 nan 0.000 0.450 437 N N 0.345 119.120 118.700 0.125 0.000 2.036 437 N HA -0.160 4.582 4.740 0.004 0.000 0.195 437 N C 1.745 177.309 175.510 0.090 0.000 1.037 437 N CA 1.870 54.976 53.050 0.093 0.000 0.855 437 N CB -0.469 38.065 38.487 0.078 0.000 1.033 437 N HN 0.444 nan 8.380 nan 0.000 0.423 438 I N 0.469 121.095 120.570 0.093 0.000 2.264 438 I HA -0.212 3.961 4.170 0.004 0.000 0.248 438 I C 2.358 178.542 176.117 0.111 0.000 1.111 438 I CA 1.393 62.745 61.300 0.086 0.000 1.382 438 I CB -0.652 37.392 38.000 0.072 0.000 1.060 438 I HN 0.177 nan 8.210 nan 0.000 0.418 439 G N 0.886 109.789 108.800 0.172 0.000 2.408 439 G HA2 -0.148 3.814 3.960 0.004 0.000 0.217 439 G HA3 -0.148 3.814 3.960 0.004 0.000 0.217 439 G C 1.711 176.784 174.900 0.290 0.000 1.150 439 G CA 0.342 45.634 45.100 0.320 0.000 0.776 439 G HN 0.249 nan 8.290 nan 0.000 0.542 440 L N 0.622 121.944 121.223 0.165 0.000 1.994 440 L HA -0.022 4.320 4.340 0.004 0.000 0.208 440 L C 3.464 180.387 176.870 0.088 0.000 1.071 440 L CA 1.809 56.715 54.840 0.110 0.000 0.745 440 L CB -0.889 41.210 42.059 0.066 0.000 0.892 440 L HN 0.430 nan 8.230 nan 0.000 0.431 441 E N 0.111 120.354 120.200 0.072 0.000 2.033 441 E HA -0.234 4.118 4.350 0.004 0.000 0.199 441 E C 2.165 178.774 176.600 0.015 0.000 1.011 441 E CA 2.244 58.670 56.400 0.044 0.000 0.815 441 E CB -1.348 28.383 29.700 0.052 0.000 0.755 441 E HN 0.271 nan 8.360 nan 0.000 0.451 442 V N 1.386 121.308 119.914 0.013 0.000 2.324 442 V HA -0.300 3.822 4.120 0.004 0.000 0.250 442 V C 2.641 178.692 176.094 -0.071 0.000 1.060 442 V CA 2.408 64.625 62.300 -0.138 0.000 1.042 442 V CB -0.440 31.179 31.823 -0.340 0.000 0.650 442 V HN 0.608 nan 8.190 nan 0.000 0.450 443 K N 0.591 121.118 120.400 0.211 0.000 2.209 443 K HA -0.170 4.153 4.320 0.004 0.000 0.204 443 K C 2.263 178.886 176.600 0.038 0.000 1.048 443 K CA 1.668 58.089 56.287 0.223 0.000 0.940 443 K CB -0.153 32.448 32.500 0.169 0.000 0.729 443 K HN 0.647 nan 8.250 nan 0.000 0.451 444 S N 0.039 115.737 115.700 -0.003 0.000 2.489 444 S HA -0.019 4.453 4.470 0.004 0.000 0.228 444 S C 1.256 175.807 174.600 -0.081 0.000 0.995 444 S CA 0.552 58.734 58.200 -0.031 0.000 0.934 444 S CB 0.056 63.247 63.200 -0.015 0.000 0.771 444 S HN 0.287 nan 8.310 nan 0.000 0.522 445 K N 1.280 121.574 120.400 -0.176 0.000 2.358 445 K HA 0.182 4.505 4.320 0.004 0.000 0.200 445 K C 0.107 176.502 176.600 -0.343 0.000 1.030 445 K CA 0.416 56.539 56.287 -0.273 0.000 1.097 445 K CB 0.896 33.148 32.500 -0.412 0.000 0.862 445 K HN 0.605 nan 8.250 nan 0.000 0.534 446 T N -3.662 110.740 114.554 -0.253 0.000 2.865 446 T HA 0.695 5.047 4.350 0.004 0.000 0.294 446 T C 0.368 175.038 174.700 -0.049 0.000 1.119 446 T CA -0.794 61.193 62.100 -0.189 0.000 1.007 446 T CB 2.039 70.764 68.868 -0.239 0.000 1.225 446 T HN -0.078 nan 8.240 nan 0.000 0.515 447 A N 0.935 123.749 122.820 -0.010 0.000 2.164 447 A HA 0.523 4.846 4.320 0.004 0.000 0.218 447 A C 0.575 178.173 177.584 0.022 0.000 2.050 447 A CA -0.148 51.892 52.037 0.004 0.000 0.910 447 A CB -0.233 18.769 19.000 0.004 0.000 1.391 447 A HN 0.777 nan 8.150 nan 0.000 0.614 448 K N -0.246 120.175 120.400 0.034 0.000 2.107 448 K HA 0.349 4.671 4.320 0.004 0.000 0.251 448 K C 0.712 177.351 176.600 0.065 0.000 1.012 448 K CA -0.442 55.866 56.287 0.035 0.000 0.920 448 K CB 1.027 33.547 32.500 0.034 0.000 1.033 448 K HN 0.250 nan 8.250 nan 0.000 0.478 449 L N 1.725 122.970 121.223 0.037 0.000 2.079 449 L HA -0.240 4.102 4.340 0.004 0.000 0.210 449 L C 2.350 179.300 176.870 0.133 0.000 1.081 449 L CA 1.901 56.768 54.840 0.047 0.000 0.752 449 L CB -0.457 41.596 42.059 -0.011 0.000 0.896 449 L HN 0.679 nan 8.230 nan 0.000 0.433 450 Q N -0.511 119.348 119.800 0.098 0.000 2.172 450 Q HA -0.169 4.173 4.340 0.004 0.000 0.200 450 Q C 1.761 177.836 176.000 0.125 0.000 0.964 450 Q CA 1.811 57.676 55.803 0.104 0.000 0.855 450 Q CB -0.279 28.500 28.738 0.068 0.000 0.918 450 Q HN 0.578 nan 8.270 nan 0.000 0.444 451 D N -0.427 120.045 120.400 0.121 0.000 2.097 451 D HA -0.162 4.481 4.640 0.004 0.000 0.195 451 D C 1.559 177.958 176.300 0.166 0.000 0.989 451 D CA 1.029 55.104 54.000 0.124 0.000 0.827 451 D CB -0.495 40.355 40.800 0.083 0.000 0.966 451 D HN 0.309 nan 8.370 nan 0.000 0.456 452 F N 1.972 121.935 119.950 0.022 0.000 2.091 452 F HA -0.244 4.286 4.527 0.004 0.000 0.299 452 F C 2.138 177.995 175.800 0.095 0.000 1.103 452 F CA 1.681 59.696 58.000 0.025 0.000 1.228 452 F CB 0.046 39.044 39.000 -0.003 0.000 0.984 452 F HN -0.174 nan 8.300 nan 0.000 0.477 453 K N -0.058 120.530 120.400 0.314 0.000 2.025 453 K HA -0.129 4.193 4.320 0.004 0.000 0.207 453 K C 2.343 179.002 176.600 0.097 0.000 1.049 453 K CA 1.657 58.068 56.287 0.207 0.000 0.933 453 K CB -0.398 32.221 32.500 0.198 0.000 0.714 453 K HN 0.405 nan 8.250 nan 0.000 0.438 454 S N 0.440 116.204 115.700 0.107 0.000 2.428 454 S HA -0.122 4.351 4.470 0.004 0.000 0.230 454 S C 1.894 176.538 174.600 0.073 0.000 1.014 454 S CA 0.511 58.756 58.200 0.074 0.000 0.957 454 S CB -0.527 62.716 63.200 0.072 0.000 0.784 454 S HN 0.240 nan 8.310 nan 0.000 0.499 455 F N 2.541 122.446 119.950 -0.075 0.000 2.126 455 F HA 0.025 4.554 4.527 0.004 0.000 0.299 455 F C 1.970 177.685 175.800 -0.141 0.000 1.096 455 F CA 1.283 59.215 58.000 -0.112 0.000 1.255 455 F CB -0.351 38.555 39.000 -0.156 0.000 0.997 455 F HN 0.139 nan 8.300 nan 0.000 0.479 456 L N -0.530 120.689 121.223 -0.007 0.000 2.127 456 L HA -0.259 4.083 4.340 0.004 0.000 0.211 456 L C 2.221 179.037 176.870 -0.090 0.000 1.089 456 L CA 1.155 55.947 54.840 -0.079 0.000 0.757 456 L CB -0.664 41.343 42.059 -0.086 0.000 0.899 456 L HN 0.246 nan 8.230 nan 0.000 0.434 457 L N -0.485 120.694 121.223 -0.074 0.000 2.298 457 L HA -0.035 4.308 4.340 0.004 0.000 0.209 457 L C 2.867 179.671 176.870 -0.109 0.000 1.084 457 L CA 0.919 55.718 54.840 -0.069 0.000 0.816 457 L CB -0.411 41.628 42.059 -0.032 0.000 0.967 457 L HN 0.142 nan 8.230 nan 0.000 0.460 458 K N -0.483 119.824 120.400 -0.156 0.000 2.348 458 K HA 0.029 4.352 4.320 0.004 0.000 0.194 458 K C 0.366 176.793 176.600 -0.288 0.000 1.052 458 K CA 0.322 56.505 56.287 -0.174 0.000 1.004 458 K CB -0.249 32.179 32.500 -0.121 0.000 0.873 458 K HN 0.216 nan 8.250 nan 0.000 0.523 459 D N -0.479 119.616 120.400 -0.508 0.000 2.348 459 D HA 0.144 4.786 4.640 0.004 0.000 0.253 459 D C 1.229 177.324 176.300 -0.342 0.000 1.161 459 D CA 0.476 54.091 54.000 -0.641 0.000 0.876 459 D CB 1.561 41.531 40.800 -1.383 0.000 1.160 459 D HN 0.117 nan 8.370 nan 0.000 0.459 460 S N 3.066 118.626 115.700 -0.234 0.000 2.348 460 S HA -0.238 4.235 4.470 0.004 0.000 0.221 460 S C 1.659 176.193 174.600 -0.110 0.000 1.033 460 S CA 1.629 59.746 58.200 -0.138 0.000 1.010 460 S CB -0.265 62.877 63.200 -0.098 0.000 0.891 460 S HN 0.701 nan 8.310 nan 0.000 0.442 461 E N -0.495 119.644 120.200 -0.102 0.000 2.077 461 E HA -0.128 4.224 4.350 0.004 0.000 0.193 461 E C 1.901 178.471 176.600 -0.050 0.000 0.989 461 E CA 1.664 58.031 56.400 -0.055 0.000 0.800 461 E CB -0.356 29.331 29.700 -0.021 0.000 0.746 461 E HN 0.559 nan 8.360 nan 0.000 0.452 462 T N -0.020 114.485 114.554 -0.082 0.000 2.708 462 T HA -0.168 4.184 4.350 0.004 0.000 0.266 462 T C 2.021 176.683 174.700 -0.063 0.000 1.037 462 T CA 1.323 63.392 62.100 -0.052 0.000 1.146 462 T CB -0.436 68.394 68.868 -0.064 0.000 0.865 462 T HN 0.112 nan 8.240 nan 0.000 0.435 463 S N 0.752 116.392 115.700 -0.101 0.000 2.383 463 S HA -0.180 4.292 4.470 0.004 0.000 0.229 463 S C 2.170 176.742 174.600 -0.048 0.000 1.030 463 S CA 1.369 59.522 58.200 -0.077 0.000 1.002 463 S CB -0.314 62.830 63.200 -0.092 0.000 0.829 463 S HN 0.548 nan 8.310 nan 0.000 0.467 464 Q N -0.323 119.451 119.800 -0.043 0.000 2.187 464 Q HA 0.059 4.401 4.340 0.004 0.000 0.199 464 Q C 2.450 178.443 176.000 -0.013 0.000 0.957 464 Q CA 0.814 56.601 55.803 -0.026 0.000 0.857 464 Q CB -0.080 28.644 28.738 -0.024 0.000 0.929 464 Q HN 0.464 nan 8.270 nan 0.000 0.453 465 R N 0.292 120.787 120.500 -0.009 0.000 2.115 465 R HA -0.024 4.318 4.340 0.004 0.000 0.226 465 R C 2.237 178.541 176.300 0.007 0.000 1.100 465 R CA 0.757 56.861 56.100 0.006 0.000 0.980 465 R CB -0.094 30.215 30.300 0.015 0.000 0.875 465 R HN 0.204 nan 8.270 nan 0.000 0.445 466 L N -0.073 121.148 121.223 -0.002 0.000 2.017 466 L HA -0.141 4.202 4.340 0.004 0.000 0.208 466 L C 2.637 179.501 176.870 -0.010 0.000 1.073 466 L CA 1.288 56.126 54.840 -0.004 0.000 0.745 466 L CB -0.618 41.434 42.059 -0.011 0.000 0.894 466 L HN 0.241 nan 8.230 nan 0.000 0.432 467 A N 0.128 122.940 122.820 -0.014 0.000 1.940 467 A HA -0.264 4.058 4.320 0.004 0.000 0.219 467 A C 2.168 179.746 177.584 -0.011 0.000 1.176 467 A CA 2.150 54.179 52.037 -0.014 0.000 0.631 467 A CB -0.770 18.221 19.000 -0.015 0.000 0.814 467 A HN 0.564 nan 8.150 nan 0.000 0.446 468 N N -0.186 118.513 118.700 -0.003 0.000 2.207 468 N HA -0.119 4.624 4.740 0.004 0.000 0.182 468 N C 1.776 177.290 175.510 0.006 0.000 1.020 468 N CA 1.547 54.601 53.050 0.006 0.000 0.858 468 N CB -0.257 38.239 38.487 0.015 0.000 0.991 468 N HN 0.323 nan 8.380 nan 0.000 0.427 469 L N 2.381 123.607 121.223 0.006 0.000 2.042 469 L HA -0.092 4.251 4.340 0.004 0.000 0.210 469 L C 2.633 179.449 176.870 -0.090 0.000 1.076 469 L CA 1.538 56.373 54.840 -0.008 0.000 0.749 469 L CB -0.890 41.179 42.059 0.017 0.000 0.893 469 L HN 0.152 nan 8.230 nan 0.000 0.432 470 R N -0.901 119.559 120.500 -0.065 0.000 2.070 470 R HA -0.181 4.162 4.340 0.004 0.000 0.233 470 R C 2.273 178.526 176.300 -0.079 0.000 1.137 470 R CA 1.895 57.947 56.100 -0.079 0.000 0.945 470 R CB -0.284 29.991 30.300 -0.042 0.000 0.845 470 R HN 0.548 nan 8.270 nan 0.000 0.430 471 Q N -0.364 119.410 119.800 -0.043 0.000 2.181 471 Q HA -0.165 4.177 4.340 0.004 0.000 0.205 471 Q C 2.238 178.225 176.000 -0.022 0.000 0.980 471 Q CA 1.528 57.317 55.803 -0.023 0.000 0.862 471 Q CB -0.014 28.721 28.738 -0.005 0.000 0.905 471 Q HN 0.340 nan 8.270 nan 0.000 0.429 472 R N -0.361 120.113 120.500 -0.043 0.000 2.075 472 R HA -0.052 4.290 4.340 0.004 0.000 0.226 472 R C 2.328 178.517 176.300 -0.185 0.000 1.114 472 R CA 0.885 56.970 56.100 -0.025 0.000 0.972 472 R CB -0.147 30.188 30.300 0.057 0.000 0.869 472 R HN 0.086 nan 8.270 nan 0.000 0.437 473 V N 1.630 121.261 119.914 -0.471 0.000 2.287 473 V HA -0.263 3.860 4.120 0.004 0.000 0.248 473 V C 1.998 178.026 176.094 -0.110 0.000 1.053 473 V CA 1.915 63.837 62.300 -0.630 0.000 1.027 473 V CB -0.382 31.115 31.823 -0.542 0.000 0.646 473 V HN 0.380 nan 8.190 nan 0.000 0.447 474 E N -0.682 119.481 120.200 -0.062 0.000 2.107 474 E HA -0.208 4.144 4.350 0.004 0.000 0.191 474 E C 2.287 178.925 176.600 0.062 0.000 0.982 474 E CA 1.187 57.594 56.400 0.011 0.000 0.809 474 E CB -0.194 29.501 29.700 -0.008 0.000 0.756 474 E HN 0.516 nan 8.360 nan 0.000 0.459 475 Q N 0.203 120.047 119.800 0.073 0.000 2.170 475 Q HA -0.167 4.175 4.340 0.004 0.000 0.203 475 Q C 1.824 177.937 176.000 0.188 0.000 0.976 475 Q CA 1.312 57.177 55.803 0.103 0.000 0.858 475 Q CB -0.524 28.272 28.738 0.095 0.000 0.907 475 Q HN 0.531 nan 8.270 nan 0.000 0.433 476 F N 0.580 120.588 119.950 0.096 0.000 2.113 476 F HA 0.056 4.585 4.527 0.004 0.000 0.297 476 F C 2.218 178.191 175.800 0.288 0.000 1.103 476 F CA 1.673 59.797 58.000 0.206 0.000 1.248 476 F CB -0.752 38.438 39.000 0.318 0.000 0.999 476 F HN 0.281 nan 8.300 nan 0.000 0.475 477 A N 0.835 123.750 122.820 0.158 0.000 1.898 477 A HA -0.134 4.189 4.320 0.004 0.000 0.216 477 A C 2.286 179.939 177.584 0.114 0.000 1.181 477 A CA 1.394 53.484 52.037 0.089 0.000 0.620 477 A CB -0.779 18.289 19.000 0.113 0.000 0.819 477 A HN 0.436 nan 8.150 nan 0.000 0.442 478 R N -0.382 120.156 120.500 0.064 0.000 2.211 478 R HA -0.160 4.182 4.340 0.004 0.000 0.240 478 R C 2.098 178.401 176.300 0.004 0.000 1.144 478 R CA 1.059 57.176 56.100 0.029 0.000 0.992 478 R CB -0.427 29.881 30.300 0.014 0.000 0.869 478 R HN 0.530 nan 8.270 nan 0.000 0.462 479 A N 0.339 123.141 122.820 -0.031 0.000 2.119 479 A HA 0.034 4.356 4.320 0.004 0.000 0.216 479 A C 0.459 177.876 177.584 -0.278 0.000 1.152 479 A CA 0.384 52.309 52.037 -0.186 0.000 0.708 479 A CB -0.002 18.811 19.000 -0.312 0.000 0.805 479 A HN 0.077 nan 8.150 nan 0.000 0.460 480 F N 0.803 120.663 119.950 -0.150 0.000 2.375 480 F HA 0.410 4.939 4.527 0.004 0.000 0.333 480 F C -1.519 174.247 175.800 -0.057 0.000 1.104 480 F CA -2.355 55.593 58.000 -0.087 0.000 1.149 480 F CB 0.738 39.752 39.000 0.024 0.000 1.190 480 F HN 0.022 nan 8.300 nan 0.000 0.533 481 P HA 0.266 nan 4.420 nan 0.000 0.275 481 P C -1.131 176.165 177.300 -0.007 0.000 1.266 481 P CA -0.440 62.681 63.100 0.034 0.000 0.793 481 P CB 1.118 32.835 31.700 0.029 0.000 1.074 482 M N 0.300 119.859 119.600 -0.069 0.000 2.183 482 M HA 0.453 4.936 4.480 0.004 0.000 0.277 482 M C -2.884 173.345 176.300 -0.118 0.000 0.995 482 M CA -2.207 52.989 55.300 -0.174 0.000 0.969 482 M CB 1.199 33.656 32.600 -0.238 0.000 1.659 482 M HN 0.024 nan 8.290 nan 0.000 0.462 483 P HA 0.658 nan 4.420 nan 0.000 0.269 483 P C 0.042 177.311 177.300 -0.052 0.000 1.217 483 P CA 0.633 63.707 63.100 -0.043 0.000 0.783 483 P CB 0.483 32.199 31.700 0.027 0.000 0.898 484 G N -0.166 108.580 108.800 -0.090 0.000 2.409 484 G HA2 -0.069 3.893 3.960 0.004 0.000 0.421 484 G HA3 -0.069 3.893 3.960 0.004 0.000 0.421 484 G C -1.022 173.770 174.900 -0.180 0.000 1.259 484 G CA -1.058 43.972 45.100 -0.116 0.000 1.011 484 G HN 0.307 nan 8.290 nan 0.000 0.497 485 F N 1.041 120.923 119.950 -0.114 0.000 2.410 485 F HA 0.337 4.867 4.527 0.004 0.000 0.334 485 F C 1.847 177.618 175.800 -0.049 0.000 1.134 485 F CA 0.351 58.295 58.000 -0.093 0.000 1.227 485 F CB 0.732 39.580 39.000 -0.253 0.000 1.194 485 F HN 0.461 nan 8.300 nan 0.000 0.571 486 D N 0.942 121.487 120.400 0.242 0.000 2.133 486 D HA -0.169 4.473 4.640 0.004 0.000 0.195 486 D C 1.439 177.820 176.300 0.135 0.000 0.997 486 D CA 1.796 55.887 54.000 0.152 0.000 0.840 486 D CB 0.092 40.991 40.800 0.165 0.000 0.947 486 D HN 0.670 nan 8.370 nan 0.000 0.452 487 E N -1.100 119.230 120.200 0.216 0.000 2.485 487 E HA 0.026 4.378 4.350 0.004 0.000 0.213 487 E C 0.651 177.237 176.600 -0.023 0.000 0.923 487 E CA -0.032 56.448 56.400 0.134 0.000 1.054 487 E CB 1.015 30.887 29.700 0.286 0.000 1.077 487 E HN 0.455 nan 8.360 nan 0.000 0.509 488 H N 0.000 119.002 119.070 -0.114 0.000 2.539 488 H HA 0.000 4.558 4.556 0.004 0.000 0.296 488 H CA 0.000 55.900 56.048 -0.246 0.000 1.023 488 H CB 0.000 29.479 29.762 -0.471 0.000 1.292 488 H HN 0.000 nan 8.280 nan 0.000 0.496