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 3if6_1_B DATA FIRST_RESID 25 DATA SEQUENCE VVIRSDWKKF FSDLQAEGAI VIADERQAKH TLSVFDQERA AKRYSPASTF DATA SEQUENCE KIPHTLFALD ADAVRDEFQV FRWDGVNRSF AGHNQDQDLR SAMRNSTVWV DATA SEQUENCE YELFAKDIGE DKARRYLKQI DYGNVDPSTI KGDYWIDGNL KISAHEQILF DATA SEQUENCE LRKLYRNQLP FKVEHQRLVK DLMITEAGRS WILRAKTGWE GRFGWWVGWI DATA SEQUENCE EWPTGPVFFA LNIDTPNRTD DLFKREAIAR AILRSIDALP PN 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 25 V HA 0.000 nan 4.120 nan 0.000 0.244 25 V C 0.000 176.113 176.094 0.031 0.000 1.182 25 V CA 0.000 62.330 62.300 0.051 0.000 1.235 25 V CB 0.000 31.852 31.823 0.049 0.000 1.184 26 V N 5.915 125.844 119.914 0.024 0.000 2.288 26 V HA 0.375 4.496 4.120 0.001 0.000 0.266 26 V C 0.514 176.570 176.094 -0.063 0.000 1.048 26 V CA -0.378 61.901 62.300 -0.035 0.000 0.842 26 V CB 1.413 33.192 31.823 -0.073 0.000 1.064 26 V HN 0.808 nan 8.190 nan 0.000 0.472 27 I N 5.228 125.778 120.570 -0.033 0.000 2.587 27 I HA 0.268 4.439 4.170 0.001 0.000 0.284 27 I C 0.315 176.368 176.117 -0.107 0.000 1.134 27 I CA 0.160 61.447 61.300 -0.021 0.000 1.410 27 I CB 0.536 38.551 38.000 0.025 0.000 1.392 27 I HN 0.602 nan 8.210 nan 0.000 0.545 28 R N 4.819 125.218 120.500 -0.168 0.000 3.194 28 R HA 0.293 4.634 4.340 0.001 0.000 0.306 28 R C 1.036 177.249 176.300 -0.145 0.000 1.347 28 R CA -0.063 55.801 56.100 -0.392 0.000 1.540 28 R CB -0.048 29.536 30.300 -1.193 0.000 1.352 28 R HN 0.782 nan 8.270 nan 0.000 0.621 29 S N 0.417 116.115 115.700 -0.004 0.000 2.444 29 S HA -0.219 4.252 4.470 0.001 0.000 0.244 29 S C 1.067 175.653 174.600 -0.024 0.000 1.025 29 S CA 1.831 60.070 58.200 0.064 0.000 0.995 29 S CB -0.215 63.017 63.200 0.054 0.000 0.781 29 S HN 0.721 nan 8.310 nan 0.000 0.496 30 D N -1.144 119.216 120.400 -0.067 0.000 2.325 30 D HA -0.033 4.607 4.640 0.001 0.000 0.225 30 D C 0.645 177.017 176.300 0.121 0.000 1.096 30 D CA -0.083 53.906 54.000 -0.018 0.000 0.844 30 D CB -0.275 40.515 40.800 -0.018 0.000 0.925 30 D HN 0.413 nan 8.370 nan 0.000 0.513 31 W N 1.531 122.765 121.300 -0.110 0.000 2.863 31 W HA 0.162 4.822 4.660 0.001 0.000 0.258 31 W C 2.596 178.931 176.519 -0.306 0.000 1.298 31 W CA 0.344 57.675 57.345 -0.023 0.000 1.451 31 W CB -0.566 28.933 29.460 0.065 0.000 1.107 31 W HN 0.198 nan 8.180 nan 0.000 0.641 32 K N 1.450 121.535 120.400 -0.524 0.000 2.227 32 K HA -0.288 4.033 4.320 0.001 0.000 0.208 32 K C 1.759 178.340 176.600 -0.031 0.000 1.045 32 K CA 2.313 58.319 56.287 -0.468 0.000 0.931 32 K CB -0.965 nan 32.500 nan 0.000 0.721 32 K HN 0.236 nan 8.250 nan 0.000 0.469 33 K N -0.885 119.499 120.400 -0.026 0.000 2.186 33 K HA 0.032 4.352 4.320 0.001 0.000 0.202 33 K C 1.820 178.374 176.600 -0.078 0.000 1.052 33 K CA 1.016 57.260 56.287 -0.072 0.000 0.965 33 K CB -0.245 32.143 32.500 -0.186 0.000 0.746 33 K HN 0.347 nan 8.250 nan 0.000 0.457 34 F N 0.756 120.723 119.950 0.027 0.000 2.216 34 F HA -0.078 4.450 4.527 0.001 0.000 0.300 34 F C 1.836 177.548 175.800 -0.146 0.000 1.085 34 F CA 1.249 59.186 58.000 -0.106 0.000 1.326 34 F CB -0.365 38.482 39.000 -0.256 0.000 1.027 34 F HN -0.056 nan 8.300 nan 0.000 0.497 35 F N -0.369 119.652 119.950 0.119 0.000 2.179 35 F HA -0.103 4.425 4.527 0.001 0.000 0.292 35 F C 2.692 178.528 175.800 0.060 0.000 1.089 35 F CA 1.195 59.254 58.000 0.100 0.000 1.295 35 F CB -1.159 37.947 39.000 0.176 0.000 1.041 35 F HN -0.124 nan 8.300 nan 0.000 0.487 36 S N -0.868 114.984 115.700 0.253 0.000 2.481 36 S HA -0.132 4.338 4.470 0.001 0.000 0.231 36 S C 1.388 176.031 174.600 0.071 0.000 0.996 36 S CA 1.090 59.372 58.200 0.137 0.000 0.942 36 S CB -0.491 62.772 63.200 0.106 0.000 0.768 36 S HN 0.247 nan 8.310 nan 0.000 0.520 37 D N 1.001 121.428 120.400 0.045 0.000 2.310 37 D HA 0.062 4.702 4.640 0.001 0.000 0.212 37 D C 0.494 176.815 176.300 0.035 0.000 0.965 37 D CA 0.583 54.592 54.000 0.016 0.000 0.879 37 D CB -0.033 40.756 40.800 -0.019 0.000 0.921 37 D HN 0.310 nan 8.370 nan 0.000 0.510 38 L N 0.573 121.821 121.223 0.042 0.000 3.218 38 L HA 0.154 4.495 4.340 0.001 0.000 0.279 38 L C -0.282 176.610 176.870 0.038 0.000 1.287 38 L CA -0.176 54.686 54.840 0.037 0.000 1.024 38 L CB -0.177 41.870 42.059 -0.019 0.000 1.409 38 L HN -0.212 nan 8.230 nan 0.000 0.580 39 Q N -0.275 119.560 119.800 0.058 0.000 2.406 39 Q HA -0.183 4.157 4.340 0.001 0.000 0.339 39 Q C 0.157 176.197 176.000 0.068 0.000 1.337 39 Q CA 1.180 57.020 55.803 0.062 0.000 0.985 39 Q CB -1.536 27.232 28.738 0.049 0.000 1.216 39 Q HN 0.506 nan 8.270 nan 0.000 0.415 40 A N 0.241 123.128 122.820 0.113 0.000 2.355 40 A HA 0.740 5.060 4.320 0.001 0.000 0.324 40 A C -0.306 177.408 177.584 0.217 0.000 1.117 40 A CA -0.782 51.342 52.037 0.145 0.000 0.785 40 A CB 1.353 20.436 19.000 0.137 0.000 1.254 40 A HN 0.147 nan 8.150 nan 0.000 0.453 41 E N 0.523 120.814 120.200 0.153 0.000 2.187 41 E HA 0.628 4.978 4.350 0.001 0.000 0.268 41 E C 0.113 176.736 176.600 0.039 0.000 0.896 41 E CA -0.152 56.294 56.400 0.078 0.000 0.766 41 E CB 2.057 31.771 29.700 0.023 0.000 1.142 41 E HN 1.097 nan 8.360 nan 0.000 0.408 42 G N 1.021 109.723 108.800 -0.164 0.000 2.498 42 G HA2 0.550 4.510 3.960 0.001 0.000 0.181 42 G HA3 0.550 4.510 3.960 0.001 0.000 0.181 42 G C -1.691 172.879 174.900 -0.551 0.000 1.169 42 G CA 0.029 44.983 45.100 -0.243 0.000 0.992 42 G HN 0.628 nan 8.290 nan 0.000 0.490 43 A N -0.834 121.846 122.820 -0.233 0.000 2.574 43 A HA 0.817 5.138 4.320 0.001 0.000 0.297 43 A C -1.593 176.155 177.584 0.273 0.000 1.062 43 A CA -0.336 51.620 52.037 -0.135 0.000 0.686 43 A CB 1.638 20.530 19.000 -0.181 0.000 1.285 43 A HN 1.632 nan 8.150 nan 0.000 0.403 44 I N 1.569 122.391 120.570 0.420 0.000 2.582 44 I HA 0.636 4.807 4.170 0.001 0.000 0.292 44 I C -1.446 174.862 176.117 0.318 0.000 1.066 44 I CA -0.915 60.630 61.300 0.408 0.000 1.053 44 I CB 2.105 40.377 38.000 0.453 0.000 1.241 44 I HN 0.405 nan 8.210 nan 0.000 0.421 45 V N 8.120 128.161 119.914 0.211 0.000 2.384 45 V HA 0.412 4.532 4.120 0.001 0.000 0.287 45 V C -0.194 176.055 176.094 0.258 0.000 1.020 45 V CA -0.623 61.770 62.300 0.154 0.000 0.850 45 V CB 1.499 33.263 31.823 -0.098 0.000 0.987 45 V HN 0.480 nan 8.190 nan 0.000 0.436 46 I N 4.964 125.738 120.570 0.340 0.000 2.382 46 I HA 0.697 4.867 4.170 0.001 0.000 0.286 46 I C 0.143 176.432 176.117 0.288 0.000 1.002 46 I CA -0.510 60.980 61.300 0.317 0.000 1.135 46 I CB 1.498 39.661 38.000 0.272 0.000 1.288 46 I HN 0.671 nan 8.210 nan 0.000 0.448 47 A N 6.306 129.283 122.820 0.261 0.000 2.666 47 A HA 0.250 4.570 4.320 0.001 0.000 0.312 47 A C -0.217 177.495 177.584 0.214 0.000 1.471 47 A CA -0.463 51.703 52.037 0.215 0.000 1.134 47 A CB -0.369 18.720 19.000 0.147 0.000 1.129 47 A HN 0.737 nan 8.150 nan 0.000 0.539 48 D N 2.315 122.812 120.400 0.161 0.000 2.316 48 D HA 0.195 4.835 4.640 0.001 0.000 0.245 48 D C 0.424 176.741 176.300 0.029 0.000 1.171 48 D CA 0.076 54.141 54.000 0.107 0.000 0.856 48 D CB 0.763 41.633 40.800 0.117 0.000 1.090 48 D HN 0.601 nan 8.370 nan 0.000 0.476 49 E N 2.662 122.831 120.200 -0.051 0.000 2.603 49 E HA 0.127 4.478 4.350 0.001 0.000 0.211 49 E C 1.404 177.954 176.600 -0.084 0.000 0.995 49 E CA -0.209 56.057 56.400 -0.225 0.000 0.990 49 E CB 0.740 30.102 29.700 -0.563 0.000 1.036 49 E HN 0.382 nan 8.360 nan 0.000 0.475 50 R N 0.782 121.282 120.500 0.001 0.000 2.073 50 R HA -0.087 4.253 4.340 0.001 0.000 0.234 50 R C 0.624 176.963 176.300 0.064 0.000 1.134 50 R CA 0.974 57.099 56.100 0.042 0.000 0.952 50 R CB -0.184 30.136 30.300 0.033 0.000 0.850 50 R HN 0.090 nan 8.270 nan 0.000 0.433 51 Q N -0.172 119.669 119.800 0.068 0.000 2.417 51 Q HA 0.205 4.546 4.340 0.001 0.000 0.241 51 Q C 0.997 177.082 176.000 0.141 0.000 1.008 51 Q CA 0.352 56.206 55.803 0.085 0.000 0.901 51 Q CB 0.524 29.303 28.738 0.068 0.000 1.259 51 Q HN 0.167 nan 8.270 nan 0.000 0.489 52 A N 1.339 124.225 122.820 0.110 0.000 1.927 52 A HA -0.183 4.137 4.320 0.001 0.000 0.220 52 A C 0.423 178.072 177.584 0.109 0.000 1.185 52 A CA 1.522 53.621 52.037 0.104 0.000 0.639 52 A CB -0.146 18.887 19.000 0.055 0.000 0.820 52 A HN 0.451 nan 8.150 nan 0.000 0.451 53 K N 0.757 121.221 120.400 0.106 0.000 2.227 53 K HA 0.370 4.691 4.320 0.001 0.000 0.280 53 K C -0.773 175.967 176.600 0.234 0.000 1.041 53 K CA -0.038 56.309 56.287 0.101 0.000 0.905 53 K CB 0.594 33.123 32.500 0.049 0.000 1.068 53 K HN 0.561 nan 8.250 nan 0.000 0.470 54 H N 1.315 120.409 119.070 0.039 0.000 2.864 54 H HA 0.096 4.653 4.556 0.001 0.000 0.281 54 H C 0.091 175.450 175.328 0.053 0.000 1.093 54 H CA -0.545 55.533 56.048 0.051 0.000 1.453 54 H CB 0.565 30.352 29.762 0.042 0.000 1.462 54 H HN 0.575 nan 8.280 nan 0.000 0.480 55 T N 2.189 116.844 114.554 0.168 0.000 2.806 55 T HA 0.222 4.572 4.350 0.001 0.000 0.290 55 T C 0.135 174.921 174.700 0.142 0.000 0.966 55 T CA -1.013 61.164 62.100 0.128 0.000 1.060 55 T CB 0.922 69.853 68.868 0.105 0.000 0.927 55 T HN 0.422 nan 8.240 nan 0.000 0.485 56 L N 3.894 125.198 121.223 0.135 0.000 2.506 56 L HA 0.358 4.698 4.340 0.001 0.000 0.247 56 L C -0.081 176.894 176.870 0.175 0.000 1.141 56 L CA -0.412 54.528 54.840 0.166 0.000 0.973 56 L CB 0.498 42.651 42.059 0.157 0.000 1.319 56 L HN 0.827 nan 8.230 nan 0.000 0.455 57 S N 1.477 117.293 115.700 0.193 0.000 2.592 57 S HA 0.641 5.112 4.470 0.001 0.000 0.271 57 S C 0.008 174.767 174.600 0.266 0.000 1.326 57 S CA -0.493 57.794 58.200 0.146 0.000 1.024 57 S CB 2.154 65.382 63.200 0.046 0.000 0.921 57 S HN 0.373 nan 8.310 nan 0.000 0.527 58 V N 1.630 121.653 119.914 0.183 0.000 3.202 58 V HA 0.692 4.812 4.120 0.001 0.000 0.306 58 V C -1.402 174.914 176.094 0.370 0.000 1.283 58 V CA -0.868 61.602 62.300 0.283 0.000 1.065 58 V CB 2.038 33.987 31.823 0.210 0.000 1.079 58 V HN 0.792 nan 8.190 nan 0.000 0.448 59 F N 1.201 121.273 119.950 0.203 0.000 2.591 59 F HA 0.628 5.155 4.527 0.001 0.000 0.309 59 F C -0.033 175.793 175.800 0.043 0.000 1.098 59 F CA -1.072 57.016 58.000 0.146 0.000 0.937 59 F CB 1.710 40.868 39.000 0.264 0.000 1.250 59 F HN 0.721 nan 8.300 nan 0.000 0.447 60 D N 3.710 123.826 120.400 -0.473 0.000 2.697 60 D HA -0.233 4.408 4.640 0.001 0.000 0.238 60 D C 1.270 177.459 176.300 -0.185 0.000 1.152 60 D CA 1.154 54.852 54.000 -0.503 0.000 0.666 60 D CB -0.299 39.977 40.800 -0.873 0.000 1.037 60 D HN 0.862 nan 8.370 nan 0.000 0.423 61 Q N 0.383 120.159 119.800 -0.040 0.000 2.268 61 Q HA -0.257 4.084 4.340 0.001 0.000 0.213 61 Q C 1.423 177.440 176.000 0.029 0.000 0.995 61 Q CA 2.655 58.489 55.803 0.051 0.000 0.901 61 Q CB 0.056 28.835 28.738 0.068 0.000 0.921 61 Q HN 0.535 nan 8.270 nan 0.000 0.421 62 E N -0.760 119.419 120.200 -0.034 0.000 2.072 62 E HA -0.056 4.294 4.350 0.001 0.000 0.190 62 E C 1.890 178.466 176.600 -0.040 0.000 0.982 62 E CA 1.103 57.483 56.400 -0.034 0.000 0.803 62 E CB -0.231 29.435 29.700 -0.056 0.000 0.755 62 E HN 0.316 nan 8.360 nan 0.000 0.453 63 R N 0.049 120.502 120.500 -0.079 0.000 2.093 63 R HA 0.077 4.417 4.340 0.001 0.000 0.224 63 R C 2.101 178.410 176.300 0.014 0.000 1.101 63 R CA 0.994 57.062 56.100 -0.054 0.000 0.979 63 R CB -0.146 30.069 30.300 -0.141 0.000 0.877 63 R HN 0.207 nan 8.270 nan 0.000 0.441 64 A N 0.710 123.523 122.820 -0.011 0.000 1.978 64 A HA -0.123 4.198 4.320 0.001 0.000 0.220 64 A C 2.156 179.815 177.584 0.124 0.000 1.170 64 A CA 1.768 53.816 52.037 0.019 0.000 0.636 64 A CB -0.482 18.482 19.000 -0.060 0.000 0.810 64 A HN 0.470 nan 8.150 nan 0.000 0.448 65 A N -1.062 121.844 122.820 0.143 0.000 2.169 65 A HA 0.141 4.462 4.320 0.001 0.000 0.212 65 A C 1.245 178.857 177.584 0.046 0.000 1.153 65 A CA 0.701 52.819 52.037 0.136 0.000 0.756 65 A CB -0.200 18.859 19.000 0.098 0.000 0.813 65 A HN 0.472 nan 8.150 nan 0.000 0.471 66 K N 0.858 121.254 120.400 -0.007 0.000 2.218 66 K HA 0.279 4.600 4.320 0.001 0.000 0.276 66 K C -0.457 176.001 176.600 -0.236 0.000 1.022 66 K CA -0.563 55.628 56.287 -0.159 0.000 0.946 66 K CB 0.427 32.756 32.500 -0.285 0.000 1.000 66 K HN 0.268 nan 8.250 nan 0.000 0.468 67 R N 3.189 123.511 120.500 -0.298 0.000 2.265 67 R HA 0.191 4.532 4.340 0.001 0.000 0.314 67 R C -0.989 175.041 176.300 -0.451 0.000 1.053 67 R CA -0.313 55.674 56.100 -0.188 0.000 0.931 67 R CB 0.546 30.805 30.300 -0.067 0.000 1.024 67 R HN 0.489 nan 8.270 nan 0.000 0.457 68 Y N -0.141 120.208 120.300 0.083 0.000 2.509 68 Y HA 0.165 4.715 4.550 0.001 0.000 0.341 68 Y C 0.723 176.905 175.900 0.471 0.000 1.038 68 Y CA -0.713 57.417 58.100 0.050 0.000 1.089 68 Y CB 1.866 40.047 38.460 -0.465 0.000 1.241 68 Y HN 0.466 nan 8.280 nan 0.000 0.468 69 S N 4.263 120.406 115.700 0.739 0.000 2.544 69 S HA 0.021 4.491 4.470 0.001 0.000 0.290 69 S C -1.392 173.686 174.600 0.797 0.000 1.276 69 S CA -1.068 57.492 58.200 0.601 0.000 1.075 69 S CB 0.431 63.893 63.200 0.437 0.000 0.849 69 S HN 0.503 nan 8.310 nan 0.000 0.494 70 P HA -0.004 nan 4.420 nan 0.000 0.217 70 P C 1.003 178.448 177.300 0.242 0.000 1.150 70 P CA 1.556 64.795 63.100 0.232 0.000 0.832 70 P CB -0.414 31.408 31.700 0.203 0.000 0.787 71 A N -0.237 122.756 122.820 0.287 0.000 5.369 71 A HA -0.275 4.045 4.320 0.001 0.000 0.298 71 A C 1.886 179.588 177.584 0.196 0.000 2.000 71 A CA 1.885 54.070 52.037 0.246 0.000 0.716 71 A CB -2.450 16.681 19.000 0.219 0.000 1.248 71 A HN 0.204 nan 8.150 nan 0.000 0.365 72 S N 0.419 116.193 115.700 0.123 0.000 2.555 72 S HA 0.034 4.505 4.470 0.001 0.000 0.230 72 S C 1.871 176.426 174.600 -0.074 0.000 0.978 72 S CA 1.900 60.095 58.200 -0.009 0.000 0.934 72 S CB -0.663 62.541 63.200 0.007 0.000 0.766 72 S HN 1.628 nan 8.310 nan 0.000 0.533 73 T N -1.015 113.512 114.554 -0.046 0.000 3.007 73 T HA -0.023 4.328 4.350 0.001 0.000 0.270 73 T C 1.291 175.900 174.700 -0.152 0.000 1.107 73 T CA 0.536 62.554 62.100 -0.135 0.000 1.118 73 T CB -0.554 68.123 68.868 -0.318 0.000 0.889 73 T HN 0.355 nan 8.240 nan 0.000 0.506 74 F N 1.741 121.515 119.950 -0.293 0.000 2.802 74 F HA 0.354 4.882 4.527 0.001 0.000 0.300 74 F C 1.965 177.414 175.800 -0.584 0.000 1.168 74 F CA -0.075 57.657 58.000 -0.448 0.000 1.433 74 F CB -0.163 38.593 39.000 -0.407 0.000 1.115 74 F HN 0.075 nan 8.300 nan 0.000 0.582 75 K N 0.150 120.213 120.400 -0.561 0.000 2.211 75 K HA -0.118 4.203 4.320 0.001 0.000 0.203 75 K C 1.916 178.220 176.600 -0.493 0.000 1.050 75 K CA 1.463 57.329 56.287 -0.702 0.000 0.945 75 K CB -0.098 31.982 32.500 -0.700 0.000 0.732 75 K HN 0.340 nan 8.250 nan 0.000 0.451 76 I N 1.686 122.014 120.570 -0.404 0.000 2.058 76 I HA -0.236 3.935 4.170 0.001 0.000 0.235 76 I C -0.836 175.033 176.117 -0.413 0.000 1.053 76 I CA 1.251 62.392 61.300 -0.266 0.000 1.313 76 I CB -1.365 36.620 38.000 -0.025 0.000 1.039 76 I HN 0.078 nan 8.210 nan 0.000 0.396 77 P HA -0.219 nan 4.420 nan 0.000 0.217 77 P C 1.530 177.913 177.300 -1.529 0.000 1.150 77 P CA 1.863 64.353 63.100 -1.017 0.000 0.832 77 P CB -0.363 30.416 31.700 -1.535 0.000 0.787 78 H N -0.512 117.517 119.070 -1.734 0.000 2.387 78 H HA -0.087 4.469 4.556 0.001 0.000 0.299 78 H C 1.555 176.463 175.328 -0.700 0.000 1.099 78 H CA 1.586 56.845 56.048 -1.316 0.000 1.315 78 H CB 0.163 29.365 29.762 -0.934 0.000 1.380 78 H HN 0.056 nan 8.280 nan 0.000 0.513 79 T N 0.672 114.969 114.554 -0.429 0.000 2.812 79 T HA -0.099 4.252 4.350 0.001 0.000 0.264 79 T C 2.171 176.574 174.700 -0.495 0.000 1.042 79 T CA 0.935 62.817 62.100 -0.364 0.000 1.140 79 T CB -0.184 68.565 68.868 -0.198 0.000 0.870 79 T HN 0.217 nan 8.240 nan 0.000 0.445 80 L N 0.252 121.137 121.223 -0.565 0.000 2.013 80 L HA -0.131 4.210 4.340 0.001 0.000 0.212 80 L C 2.462 178.963 176.870 -0.615 0.000 1.073 80 L CA 1.418 55.807 54.840 -0.752 0.000 0.753 80 L CB -0.837 40.510 42.059 -1.187 0.000 0.890 80 L HN 0.183 nan 8.230 nan 0.000 0.432 81 F N 0.357 119.862 119.950 -0.741 0.000 2.069 81 F HA -0.229 4.298 4.527 0.001 0.000 0.298 81 F C 2.698 178.252 175.800 -0.411 0.000 1.113 81 F CA 0.965 58.545 58.000 -0.701 0.000 1.214 81 F CB -1.611 37.156 39.000 -0.389 0.000 0.978 81 F HN 0.060 nan 8.300 nan 0.000 0.474 82 A N 0.439 123.096 122.820 -0.271 0.000 1.877 82 A HA -0.149 4.171 4.320 0.001 0.000 0.216 82 A C 2.408 179.706 177.584 -0.476 0.000 1.186 82 A CA 1.568 53.281 52.037 -0.541 0.000 0.620 82 A CB -1.205 16.954 19.000 -1.401 0.000 0.822 82 A HN 0.360 nan 8.150 nan 0.000 0.443 83 L N -0.728 120.171 121.223 -0.539 0.000 1.989 83 L HA -0.249 4.091 4.340 0.001 0.000 0.211 83 L C 2.451 179.086 176.870 -0.393 0.000 1.071 83 L CA 1.996 56.472 54.840 -0.606 0.000 0.749 83 L CB -0.635 40.814 42.059 -1.016 0.000 0.890 83 L HN 0.473 nan 8.230 nan 0.000 0.431 84 D N -0.162 120.129 120.400 -0.181 0.000 2.123 84 D HA -0.197 4.444 4.640 0.001 0.000 0.196 84 D C 1.896 178.321 176.300 0.209 0.000 0.992 84 D CA 1.341 55.459 54.000 0.198 0.000 0.833 84 D CB 0.074 41.123 40.800 0.416 0.000 0.954 84 D HN 0.295 nan 8.370 nan 0.000 0.455 85 A N -0.315 122.605 122.820 0.166 0.000 2.259 85 A HA 0.122 4.443 4.320 0.001 0.000 0.208 85 A C 0.788 178.428 177.584 0.093 0.000 1.201 85 A CA 0.827 52.975 52.037 0.185 0.000 0.824 85 A CB -0.288 18.859 19.000 0.244 0.000 0.838 85 A HN 0.325 nan 8.150 nan 0.000 0.485 86 D N -2.365 118.057 120.400 0.038 0.000 2.737 86 D HA -0.243 4.397 4.640 0.001 0.000 0.233 86 D C 0.989 177.301 176.300 0.021 0.000 1.155 86 D CA 0.938 54.950 54.000 0.020 0.000 0.667 86 D CB -1.043 39.794 40.800 0.062 0.000 1.060 86 D HN 0.525 nan 8.370 nan 0.000 0.427 87 A N -0.953 121.847 122.820 -0.034 0.000 2.067 87 A HA 0.288 4.608 4.320 0.001 0.000 0.217 87 A C 1.050 178.632 177.584 -0.002 0.000 1.156 87 A CA 1.102 53.136 52.037 -0.004 0.000 0.683 87 A CB 0.623 19.590 19.000 -0.054 0.000 0.808 87 A HN 0.512 nan 8.150 nan 0.000 0.455 88 V N -1.345 118.470 119.914 -0.164 0.000 2.925 88 V HA 0.499 4.619 4.120 0.001 0.000 0.311 88 V C 0.815 176.885 176.094 -0.040 0.000 1.104 88 V CA -0.613 61.689 62.300 0.002 0.000 0.954 88 V CB 1.890 33.666 31.823 -0.078 0.000 1.022 88 V HN 0.498 nan 8.190 nan 0.000 0.427 89 R N 2.478 122.998 120.500 0.032 0.000 2.087 89 R HA 0.252 4.593 4.340 0.001 0.000 0.216 89 R C -0.031 176.288 176.300 0.031 0.000 1.114 89 R CA 1.732 57.851 56.100 0.032 0.000 1.002 89 R CB 0.272 30.599 30.300 0.046 0.000 0.903 89 R HN 0.952 nan 8.270 nan 0.000 0.445 90 D N -2.198 118.218 120.400 0.027 0.000 2.992 90 D HA -0.113 4.528 4.640 0.001 0.000 0.349 90 D C -0.118 176.152 176.300 -0.051 0.000 1.393 90 D CA -0.497 53.503 54.000 -0.001 0.000 0.887 90 D CB -0.153 40.679 40.800 0.055 0.000 1.447 90 D HN 0.033 nan 8.370 nan 0.000 0.524 91 E N -0.217 119.863 120.200 -0.200 0.000 2.478 91 E HA -0.051 4.299 4.350 0.001 0.000 0.198 91 E C 0.486 176.876 176.600 -0.350 0.000 1.046 91 E CA 0.744 56.954 56.400 -0.317 0.000 0.870 91 E CB -0.365 29.043 29.700 -0.487 0.000 0.818 91 E HN 0.424 nan 8.360 nan 0.000 0.527 92 F N 1.324 121.284 119.950 0.018 0.000 2.746 92 F HA 0.210 4.738 4.527 0.001 0.000 0.297 92 F C 1.433 177.220 175.800 -0.021 0.000 1.113 92 F CA -0.414 57.588 58.000 0.003 0.000 1.367 92 F CB -0.108 38.890 39.000 -0.004 0.000 1.111 92 F HN -0.053 nan 8.300 nan 0.000 0.590 93 Q N 1.621 121.482 119.800 0.103 0.000 2.315 93 Q HA 0.173 4.514 4.340 0.001 0.000 0.289 93 Q C -0.747 175.152 176.000 -0.167 0.000 1.044 93 Q CA 0.054 55.818 55.803 -0.066 0.000 0.920 93 Q CB 0.839 29.504 28.738 -0.122 0.000 1.214 93 Q HN -0.014 nan 8.270 nan 0.000 0.392 94 V N 5.649 125.397 119.914 -0.278 0.000 2.427 94 V HA 0.370 4.491 4.120 0.001 0.000 0.286 94 V C -0.789 175.048 176.094 -0.427 0.000 1.034 94 V CA -0.374 61.815 62.300 -0.184 0.000 0.893 94 V CB 0.848 32.645 31.823 -0.043 0.000 0.982 94 V HN 0.605 nan 8.190 nan 0.000 0.452 95 F N 4.625 124.645 119.950 0.117 0.000 2.444 95 F HA 0.752 5.279 4.527 0.001 0.000 0.342 95 F C 0.213 176.260 175.800 0.413 0.000 1.121 95 F CA -0.655 57.480 58.000 0.225 0.000 0.997 95 F CB 1.663 40.646 39.000 -0.028 0.000 1.130 95 F HN 0.306 nan 8.300 nan 0.000 0.454 96 R N 4.269 125.151 120.500 0.636 0.000 2.483 96 R HA 0.163 4.504 4.340 0.001 0.000 0.303 96 R C -1.238 175.259 176.300 0.328 0.000 0.987 96 R CA -0.856 55.517 56.100 0.456 0.000 0.881 96 R CB 0.627 31.059 30.300 0.220 0.000 1.177 96 R HN 0.803 nan 8.270 nan 0.000 0.451 97 W N 6.525 127.865 121.300 0.066 0.000 2.409 97 W HA -0.028 4.632 4.660 0.001 0.000 0.338 97 W C -0.616 175.780 176.519 -0.206 0.000 1.273 97 W CA 0.929 58.037 57.345 -0.394 0.000 1.299 97 W CB 0.685 30.065 29.460 -0.134 0.000 1.192 97 W HN 0.737 nan 8.180 nan 0.000 0.565 98 D N 4.759 124.604 120.400 -0.924 0.000 2.938 98 D HA 0.274 4.915 4.640 0.001 0.000 0.369 98 D C 0.172 175.855 176.300 -1.027 0.000 1.301 98 D CA -0.340 53.223 54.000 -0.728 0.000 0.805 98 D CB -0.118 40.466 40.800 -0.360 0.000 1.161 98 D HN 0.313 nan 8.370 nan 0.000 0.474 99 G N -0.683 107.006 108.800 -1.852 0.000 2.795 99 G HA2 0.412 4.372 3.960 0.001 0.000 0.267 99 G HA3 0.412 4.372 3.960 0.001 0.000 0.267 99 G C 0.743 175.431 174.900 -0.353 0.000 1.362 99 G CA -0.488 43.923 45.100 -1.149 0.000 1.048 99 G HN 0.006 nan 8.290 nan 0.000 0.547 100 V N -0.104 119.809 119.914 -0.001 0.000 2.535 100 V HA -0.005 4.115 4.120 0.001 0.000 0.246 100 V C 1.297 177.510 176.094 0.198 0.000 1.045 100 V CA 0.814 63.159 62.300 0.075 0.000 1.058 100 V CB -0.650 31.206 31.823 0.055 0.000 0.689 100 V HN 0.570 nan 8.190 nan 0.000 0.461 101 N N 0.758 119.694 118.700 0.393 0.000 2.492 101 N HA 0.071 4.811 4.740 0.001 0.000 0.262 101 N C 0.550 176.095 175.510 0.059 0.000 1.202 101 N CA 0.198 53.406 53.050 0.264 0.000 0.926 101 N CB 0.373 39.058 38.487 0.330 0.000 1.078 101 N HN 0.047 nan 8.380 nan 0.000 0.454 102 R N 1.357 121.701 120.500 -0.260 0.000 2.659 102 R HA 0.220 4.561 4.340 0.001 0.000 0.418 102 R C -0.523 175.261 176.300 -0.861 0.000 1.076 102 R CA -0.023 55.559 56.100 -0.864 0.000 1.093 102 R CB 0.170 30.249 30.300 -0.368 0.000 1.400 102 R HN 0.394 nan 8.270 nan 0.000 0.583 103 S N 0.644 116.068 115.700 -0.460 0.000 2.977 103 S HA 0.266 4.737 4.470 0.001 0.000 0.250 103 S C -0.538 174.077 174.600 0.025 0.000 1.005 103 S CA -0.687 57.427 58.200 -0.144 0.000 1.081 103 S CB -0.013 63.162 63.200 -0.043 0.000 1.018 103 S HN 0.341 nan 8.310 nan 0.000 0.539 104 F N -0.421 119.482 119.950 -0.079 0.000 2.613 104 F HA 0.932 5.460 4.527 0.000 0.000 0.314 104 F C -0.301 175.545 175.800 0.077 0.000 1.075 104 F CA -1.818 56.166 58.000 -0.027 0.000 0.945 104 F CB 0.476 39.409 39.000 -0.112 0.000 1.310 104 F HN -0.012 nan 8.300 nan 0.000 0.467 105 A N 1.330 124.290 122.820 0.234 0.000 2.488 105 A HA 0.465 4.786 4.320 0.001 0.000 0.249 105 A C 1.275 178.915 177.584 0.094 0.000 1.083 105 A CA 0.472 52.580 52.037 0.117 0.000 0.768 105 A CB -0.922 18.152 19.000 0.123 0.000 1.017 105 A HN 2.433 nan 8.150 nan 0.000 0.496 106 G N 1.955 110.725 108.800 -0.050 0.000 2.162 106 G HA2 -0.340 3.621 3.960 0.001 0.000 0.260 106 G HA3 -0.340 3.621 3.960 0.001 0.000 0.260 106 G C 0.577 175.397 174.900 -0.134 0.000 0.976 106 G CA 1.571 46.641 45.100 -0.050 0.000 0.655 106 G HN 1.994 nan 8.290 nan 0.000 0.533 107 H N 0.382 119.164 119.070 -0.480 0.000 2.421 107 H HA -0.014 4.543 4.556 0.001 0.000 0.298 107 H C 1.791 177.035 175.328 -0.139 0.000 1.087 107 H CA 1.593 57.223 56.048 -0.698 0.000 1.330 107 H CB -0.455 28.420 29.762 -1.479 0.000 1.388 107 H HN 0.651 nan 8.280 nan 0.000 0.526 108 N N -0.407 117.863 118.700 -0.716 0.000 2.279 108 N HA 0.061 4.802 4.740 0.001 0.000 0.226 108 N C -0.579 174.841 175.510 -0.150 0.000 1.126 108 N CA -0.372 52.450 53.050 -0.381 0.000 0.846 108 N CB 0.467 38.628 38.487 -0.545 0.000 1.050 108 N HN 0.367 nan 8.380 nan 0.000 0.502 109 Q N 0.336 120.099 119.800 -0.062 0.000 2.394 109 Q HA 0.255 4.596 4.340 0.001 0.000 0.273 109 Q C -1.451 174.617 176.000 0.114 0.000 1.089 109 Q CA -0.953 54.860 55.803 0.016 0.000 0.812 109 Q CB 1.814 30.551 28.738 -0.003 0.000 1.353 109 Q HN 0.149 nan 8.270 nan 0.000 0.438 110 D N 2.540 123.005 120.400 0.109 0.000 2.493 110 D HA -0.011 4.630 4.640 0.001 0.000 0.240 110 D C -0.387 176.007 176.300 0.157 0.000 1.142 110 D CA 0.650 54.736 54.000 0.144 0.000 0.872 110 D CB 0.719 41.577 40.800 0.097 0.000 1.173 110 D HN 0.201 nan 8.370 nan 0.000 0.467 111 Q N 1.905 121.836 119.800 0.218 0.000 2.306 111 Q HA 0.443 4.783 4.340 0.001 0.000 0.265 111 Q C -0.292 175.834 176.000 0.210 0.000 1.022 111 Q CA -0.725 55.183 55.803 0.175 0.000 0.853 111 Q CB 2.274 31.092 28.738 0.134 0.000 1.327 111 Q HN 0.507 nan 8.270 nan 0.000 0.449 112 D N -0.599 119.885 120.400 0.141 0.000 2.652 112 D HA 0.183 4.824 4.640 0.001 0.000 0.285 112 D C 0.596 176.936 176.300 0.068 0.000 1.173 112 D CA -0.813 53.291 54.000 0.174 0.000 0.981 112 D CB 0.390 41.252 40.800 0.103 0.000 1.440 112 D HN 0.167 nan 8.370 nan 0.000 0.485 113 L N -0.269 120.990 121.223 0.061 0.000 2.137 113 L HA -0.103 4.238 4.340 0.001 0.000 0.213 113 L C 2.445 179.298 176.870 -0.029 0.000 1.085 113 L CA 1.809 56.641 54.840 -0.013 0.000 0.760 113 L CB -1.188 40.855 42.059 -0.028 0.000 0.893 113 L HN 0.612 nan 8.230 nan 0.000 0.434 114 R N -0.649 119.834 120.500 -0.029 0.000 2.057 114 R HA -0.106 4.235 4.340 0.001 0.000 0.229 114 R C 2.588 178.882 176.300 -0.010 0.000 1.136 114 R CA 1.530 57.613 56.100 -0.028 0.000 0.952 114 R CB -0.306 29.973 30.300 -0.034 0.000 0.848 114 R HN 0.509 nan 8.270 nan 0.000 0.430 115 S N 0.079 115.779 115.700 -0.000 0.000 2.382 115 S HA -0.104 4.367 4.470 0.001 0.000 0.228 115 S C 2.203 176.803 174.600 -0.000 0.000 1.027 115 S CA 0.951 59.156 58.200 0.008 0.000 0.991 115 S CB -0.539 62.675 63.200 0.025 0.000 0.823 115 S HN 0.422 nan 8.310 nan 0.000 0.469 116 A N 1.538 124.339 122.820 -0.032 0.000 1.933 116 A HA 0.015 4.335 4.320 0.001 0.000 0.218 116 A C 2.242 179.883 177.584 0.095 0.000 1.175 116 A CA 1.933 53.943 52.037 -0.045 0.000 0.628 116 A CB -0.718 18.124 19.000 -0.262 0.000 0.814 116 A HN 0.572 nan 8.150 nan 0.000 0.444 117 M N -0.792 118.845 119.600 0.062 0.000 2.288 117 M HA 0.044 4.525 4.480 0.001 0.000 0.266 117 M C 1.943 178.249 176.300 0.009 0.000 1.072 117 M CA 1.434 56.757 55.300 0.038 0.000 1.132 117 M CB -0.207 32.396 32.600 0.005 0.000 1.386 117 M HN 0.349 nan 8.290 nan 0.000 0.432 118 R N -0.176 120.332 120.500 0.014 0.000 2.090 118 R HA 0.140 4.480 4.340 0.001 0.000 0.219 118 R C 0.180 176.495 176.300 0.025 0.000 1.100 118 R CA 0.601 56.711 56.100 0.016 0.000 0.991 118 R CB -0.009 30.298 30.300 0.012 0.000 0.893 118 R HN 0.396 nan 8.270 nan 0.000 0.443 119 N N 0.019 118.736 118.700 0.028 0.000 2.404 119 N HA 0.056 4.796 4.740 0.001 0.000 0.297 119 N C -0.939 174.595 175.510 0.041 0.000 1.163 119 N CA -0.315 52.758 53.050 0.038 0.000 0.864 119 N CB 1.747 40.259 38.487 0.043 0.000 1.247 119 N HN -0.120 nan 8.380 nan 0.000 0.510 120 S N -0.055 115.677 115.700 0.054 0.000 2.596 120 S HA 0.042 4.513 4.470 0.001 0.000 0.298 120 S C -0.321 174.307 174.600 0.047 0.000 1.255 120 S CA 0.319 58.552 58.200 0.055 0.000 1.083 120 S CB -0.489 62.755 63.200 0.073 0.000 0.837 120 S HN 0.488 nan 8.310 nan 0.000 0.499 121 T N 4.912 119.477 114.554 0.018 0.000 3.686 121 T HA 0.110 4.461 4.350 0.001 0.000 0.248 121 T C 1.056 175.691 174.700 -0.108 0.000 1.090 121 T CA -0.096 61.973 62.100 -0.052 0.000 1.659 121 T CB 0.402 69.192 68.868 -0.131 0.000 0.780 121 T HN 0.632 nan 8.240 nan 0.000 0.632 122 V N 1.199 121.093 119.914 -0.035 0.000 2.295 122 V HA -0.080 4.040 4.120 0.001 0.000 0.246 122 V C 2.276 178.388 176.094 0.031 0.000 1.049 122 V CA 1.423 63.741 62.300 0.029 0.000 1.024 122 V CB -0.703 31.154 31.823 0.057 0.000 0.648 122 V HN 0.897 nan 8.190 nan 0.000 0.447 123 W N 0.452 121.701 121.300 -0.085 0.000 2.350 123 W HA -0.122 4.538 4.660 0.001 0.000 0.289 123 W C 1.800 178.238 176.519 -0.135 0.000 1.215 123 W CA 1.614 58.942 57.345 -0.028 0.000 1.236 123 W CB -1.418 28.091 29.460 0.081 0.000 1.130 123 W HN 0.256 nan 8.180 nan 0.000 0.541 124 V N 1.283 120.511 119.914 -1.144 0.000 2.295 124 V HA -0.329 3.791 4.120 0.001 0.000 0.246 124 V C 2.224 177.415 176.094 -1.505 0.000 1.049 124 V CA 2.170 63.493 62.300 -1.629 0.000 1.024 124 V CB -1.282 29.414 31.823 -1.877 0.000 0.648 124 V HN 0.092 nan 8.190 nan 0.000 0.447 125 Y N 0.164 119.905 120.300 -0.932 0.000 2.457 125 Y HA -0.070 4.480 4.550 0.001 0.000 0.292 125 Y C 2.512 178.227 175.900 -0.309 0.000 1.125 125 Y CA 1.054 58.676 58.100 -0.796 0.000 1.254 125 Y CB -0.006 38.082 38.460 -0.619 0.000 1.012 125 Y HN 0.336 nan 8.280 nan 0.000 0.555 126 E N -0.220 120.018 120.200 0.063 0.000 2.072 126 E HA -0.180 4.171 4.350 0.001 0.000 0.190 126 E C 1.957 178.682 176.600 0.209 0.000 0.982 126 E CA 0.961 57.540 56.400 0.298 0.000 0.803 126 E CB -0.209 29.665 29.700 0.290 0.000 0.755 126 E HN 0.307 nan 8.360 nan 0.000 0.453 127 L N 0.609 121.869 121.223 0.062 0.000 2.131 127 L HA -0.144 4.196 4.340 0.001 0.000 0.210 127 L C 1.840 178.805 176.870 0.158 0.000 1.092 127 L CA 1.553 56.458 54.840 0.108 0.000 0.759 127 L CB -0.381 41.751 42.059 0.122 0.000 0.903 127 L HN -0.010 nan 8.230 nan 0.000 0.435 128 F N 0.460 120.330 119.950 -0.133 0.000 2.102 128 F HA -0.115 4.413 4.527 0.001 0.000 0.298 128 F C 2.651 178.513 175.800 0.103 0.000 1.105 128 F CA 0.826 58.736 58.000 -0.150 0.000 1.239 128 F CB -1.717 36.990 39.000 -0.488 0.000 0.991 128 F HN 0.240 nan 8.300 nan 0.000 0.474 129 A N -0.241 122.847 122.820 0.445 0.000 1.883 129 A HA -0.256 4.065 4.320 0.001 0.000 0.217 129 A C 2.249 180.096 177.584 0.438 0.000 1.186 129 A CA 2.002 54.406 52.037 0.611 0.000 0.624 129 A CB -0.739 18.727 19.000 0.776 0.000 0.822 129 A HN 0.203 nan 8.150 nan 0.000 0.444 130 K N 0.123 120.727 120.400 0.339 0.000 2.000 130 K HA -0.192 4.128 4.320 0.001 0.000 0.218 130 K C 1.595 178.337 176.600 0.235 0.000 1.053 130 K CA 2.193 58.635 56.287 0.257 0.000 0.946 130 K CB -0.443 32.190 32.500 0.222 0.000 0.723 130 K HN 0.481 nan 8.250 nan 0.000 0.446 131 D N -0.319 120.225 120.400 0.240 0.000 2.144 131 D HA -0.091 4.549 4.640 0.001 0.000 0.200 131 D C 1.965 178.389 176.300 0.207 0.000 0.978 131 D CA 1.007 55.130 54.000 0.205 0.000 0.833 131 D CB -0.131 40.790 40.800 0.203 0.000 0.961 131 D HN 0.233 nan 8.370 nan 0.000 0.470 132 I N 0.592 121.320 120.570 0.264 0.000 2.226 132 I HA -0.080 4.090 4.170 0.001 0.000 0.245 132 I C 1.354 177.616 176.117 0.241 0.000 1.100 132 I CA 0.883 62.361 61.300 0.297 0.000 1.374 132 I CB -0.610 37.654 38.000 0.441 0.000 1.057 132 I HN 0.081 nan 8.210 nan 0.000 0.413 133 G N 0.892 109.840 108.800 0.245 0.000 2.819 133 G HA2 -0.298 3.663 3.960 0.001 0.000 0.682 133 G HA3 -0.298 3.663 3.960 0.001 0.000 0.682 133 G C 0.514 175.512 174.900 0.164 0.000 1.481 133 G CA 0.212 45.422 45.100 0.183 0.000 0.904 133 G HN 0.446 nan 8.290 nan 0.000 0.563 134 E N -0.232 120.037 120.200 0.115 0.000 2.049 134 E HA -0.226 4.124 4.350 0.001 0.000 0.198 134 E C 1.779 178.387 176.600 0.014 0.000 1.007 134 E CA 1.940 58.376 56.400 0.060 0.000 0.809 134 E CB -0.112 29.609 29.700 0.035 0.000 0.749 134 E HN 0.561 nan 8.360 nan 0.000 0.450 135 D N 0.196 120.597 120.400 0.002 0.000 2.117 135 D HA -0.125 4.515 4.640 0.001 0.000 0.198 135 D C 1.867 178.110 176.300 -0.095 0.000 0.982 135 D CA 0.943 54.919 54.000 -0.041 0.000 0.828 135 D CB -0.179 40.600 40.800 -0.035 0.000 0.967 135 D HN 0.167 nan 8.370 nan 0.000 0.464 136 K N 0.385 120.726 120.400 -0.098 0.000 2.103 136 K HA 0.010 4.331 4.320 0.001 0.000 0.204 136 K C 2.045 178.477 176.600 -0.281 0.000 1.052 136 K CA 0.836 56.959 56.287 -0.273 0.000 0.945 136 K CB 0.063 32.441 32.500 -0.204 0.000 0.722 136 K HN -0.003 nan 8.250 nan 0.000 0.443 137 A N 1.457 124.289 122.820 0.020 0.000 1.877 137 A HA -0.178 4.142 4.320 0.001 0.000 0.216 137 A C 2.000 179.579 177.584 -0.007 0.000 1.186 137 A CA 1.327 53.451 52.037 0.145 0.000 0.620 137 A CB -0.406 18.738 19.000 0.240 0.000 0.822 137 A HN 0.244 nan 8.150 nan 0.000 0.443 138 R N -1.074 119.384 120.500 -0.071 0.000 2.081 138 R HA -0.114 4.226 4.340 0.001 0.000 0.235 138 R C 2.542 178.797 176.300 -0.075 0.000 1.131 138 R CA 1.461 57.516 56.100 -0.076 0.000 0.960 138 R CB -0.337 29.918 30.300 -0.076 0.000 0.856 138 R HN 0.509 nan 8.270 nan 0.000 0.436 139 R N 0.018 120.428 120.500 -0.150 0.000 2.073 139 R HA -0.161 4.179 4.340 0.001 0.000 0.234 139 R C 1.984 178.182 176.300 -0.170 0.000 1.134 139 R CA 1.568 57.554 56.100 -0.191 0.000 0.952 139 R CB -0.221 29.902 30.300 -0.296 0.000 0.850 139 R HN 0.194 nan 8.270 nan 0.000 0.433 140 Y N 0.952 121.106 120.300 -0.243 0.000 2.128 140 Y HA -0.212 4.339 4.550 0.001 0.000 0.284 140 Y C 2.229 178.032 175.900 -0.161 0.000 1.154 140 Y CA 1.267 59.131 58.100 -0.393 0.000 1.149 140 Y CB -0.581 37.174 38.460 -1.176 0.000 0.976 140 Y HN 0.055 nan 8.280 nan 0.000 0.505 141 L N -0.573 120.724 121.223 0.123 0.000 2.131 141 L HA -0.209 4.132 4.340 0.001 0.000 0.210 141 L C 2.490 179.490 176.870 0.217 0.000 1.092 141 L CA 1.173 56.184 54.840 0.284 0.000 0.759 141 L CB -0.427 41.792 42.059 0.265 0.000 0.903 141 L HN 0.104 nan 8.230 nan 0.000 0.435 142 K N 0.044 120.513 120.400 0.116 0.000 1.985 142 K HA -0.189 4.132 4.320 0.001 0.000 0.210 142 K C 2.112 178.769 176.600 0.096 0.000 1.047 142 K CA 1.539 57.876 56.287 0.083 0.000 0.932 142 K CB -0.251 32.263 32.500 0.023 0.000 0.716 142 K HN 0.398 nan 8.250 nan 0.000 0.439 143 Q N 0.376 120.222 119.800 0.077 0.000 2.135 143 Q HA -0.154 4.186 4.340 0.001 0.000 0.204 143 Q C 2.059 178.147 176.000 0.147 0.000 0.981 143 Q CA 1.731 57.575 55.803 0.068 0.000 0.856 143 Q CB -0.197 28.545 28.738 0.008 0.000 0.902 143 Q HN 0.506 nan 8.270 nan 0.000 0.425 144 I N -3.300 117.429 120.570 0.265 0.000 3.860 144 I HA 0.166 4.336 4.170 0.001 0.000 0.319 144 I C -0.048 176.292 176.117 0.370 0.000 1.279 144 I CA 0.141 61.678 61.300 0.394 0.000 1.220 144 I CB 0.387 38.772 38.000 0.642 0.000 1.027 144 I HN -0.035 nan 8.210 nan 0.000 0.428 145 D N 0.695 121.266 120.400 0.285 0.000 2.751 145 D HA -0.326 4.314 4.640 0.001 0.000 0.233 145 D C 0.665 177.127 176.300 0.269 0.000 1.149 145 D CA 0.869 55.007 54.000 0.231 0.000 0.682 145 D CB -1.478 39.419 40.800 0.162 0.000 1.068 145 D HN 0.681 nan 8.370 nan 0.000 0.429 146 Y N -0.420 119.995 120.300 0.191 0.000 2.181 146 Y HA 0.079 4.630 4.550 0.001 0.000 0.288 146 Y C 1.848 177.821 175.900 0.121 0.000 1.146 146 Y CA 1.860 60.041 58.100 0.136 0.000 1.164 146 Y CB -0.223 38.313 38.460 0.126 0.000 0.982 146 Y HN 0.192 nan 8.280 nan 0.000 0.515 147 G N -0.166 108.820 108.800 0.311 0.000 2.634 147 G HA2 -0.011 3.950 3.960 0.001 0.000 0.255 147 G HA3 -0.011 3.950 3.960 0.001 0.000 0.255 147 G C 0.478 175.449 174.900 0.118 0.000 1.205 147 G CA -0.073 45.164 45.100 0.229 0.000 0.884 147 G HN 0.648 nan 8.290 nan 0.000 0.549 148 N N -1.261 117.502 118.700 0.105 0.000 2.166 148 N HA -0.128 4.612 4.740 0.001 0.000 0.186 148 N C 0.781 176.339 175.510 0.080 0.000 1.019 148 N CA 0.975 54.067 53.050 0.070 0.000 0.856 148 N CB -0.040 38.481 38.487 0.057 0.000 0.993 148 N HN 0.418 nan 8.380 nan 0.000 0.426 149 V N -1.119 118.864 119.914 0.114 0.000 2.664 149 V HA -0.201 3.920 4.120 0.001 0.000 0.157 149 V C -1.135 175.007 176.094 0.080 0.000 1.135 149 V CA 1.506 63.888 62.300 0.137 0.000 1.675 149 V CB -1.665 30.234 31.823 0.126 0.000 1.387 149 V HN 0.535 nan 8.190 nan 0.000 1.090 150 D N 0.336 120.766 120.400 0.051 0.000 2.757 150 D HA 0.616 5.256 4.640 0.001 0.000 0.249 150 D C -2.854 173.452 176.300 0.010 0.000 1.168 150 D CA -1.021 52.989 54.000 0.017 0.000 0.870 150 D CB 3.193 44.000 40.800 0.012 0.000 1.411 150 D HN 0.173 nan 8.370 nan 0.000 0.525 151 P HA 0.228 nan 4.420 nan 0.000 0.301 151 P C 0.615 177.902 177.300 -0.022 0.000 1.361 151 P CA -0.542 62.550 63.100 -0.015 0.000 0.994 151 P CB 2.041 33.714 31.700 -0.044 0.000 1.234 152 S N 1.114 116.807 115.700 -0.012 0.000 2.368 152 S HA -0.044 4.426 4.470 0.001 0.000 0.225 152 S C 0.858 175.447 174.600 -0.019 0.000 1.030 152 S CA 1.839 60.032 58.200 -0.013 0.000 0.999 152 S CB -0.373 62.822 63.200 -0.008 0.000 0.844 152 S HN 0.599 nan 8.310 nan 0.000 0.459 153 T N -1.151 113.391 114.554 -0.020 0.000 2.901 153 T HA 0.682 5.033 4.350 0.001 0.000 0.293 153 T C -0.298 174.384 174.700 -0.030 0.000 1.084 153 T CA -0.698 61.389 62.100 -0.022 0.000 1.008 153 T CB 1.590 70.451 68.868 -0.012 0.000 1.170 153 T HN 0.196 nan 8.240 nan 0.000 0.509 154 I N 1.481 122.037 120.570 -0.024 0.000 4.481 154 I HA 0.216 4.386 4.170 0.001 0.000 0.353 154 I C 1.491 177.656 176.117 0.081 0.000 1.296 154 I CA -0.140 61.145 61.300 -0.024 0.000 1.228 154 I CB 0.385 38.264 38.000 -0.202 0.000 1.725 154 I HN 0.580 nan 8.210 nan 0.000 0.608 155 K N 1.061 121.495 120.400 0.057 0.000 2.288 155 K HA 0.063 4.384 4.320 0.001 0.000 0.201 155 K C 1.237 177.884 176.600 0.079 0.000 1.048 155 K CA 0.852 57.185 56.287 0.075 0.000 0.956 155 K CB 0.119 32.647 32.500 0.045 0.000 0.746 155 K HN 0.349 nan 8.250 nan 0.000 0.461 156 G N 0.679 109.499 108.800 0.033 0.000 2.702 156 G HA2 0.077 4.037 3.960 0.001 0.000 0.254 156 G HA3 0.077 4.037 3.960 0.001 0.000 0.254 156 G C -1.012 173.769 174.900 -0.198 0.000 1.380 156 G CA -0.592 44.477 45.100 -0.052 0.000 1.042 156 G HN -0.055 nan 8.290 nan 0.000 0.557 157 D N 0.517 120.621 120.400 -0.494 0.000 2.545 157 D HA 0.134 4.775 4.640 0.001 0.000 0.227 157 D C 1.066 176.556 176.300 -1.350 0.000 1.150 157 D CA -0.084 53.101 54.000 -1.358 0.000 1.046 157 D CB -0.099 40.020 40.800 -1.135 0.000 1.098 157 D HN 0.453 nan 8.370 nan 0.000 0.502 158 Y N -0.407 119.361 120.300 -0.886 0.000 2.497 158 Y HA -0.101 4.450 4.550 0.001 0.000 0.292 158 Y C 1.589 177.243 175.900 -0.409 0.000 1.137 158 Y CA 0.095 57.929 58.100 -0.442 0.000 1.285 158 Y CB -0.866 37.478 38.460 -0.193 0.000 0.991 158 Y HN 0.388 nan 8.280 nan 0.000 0.556 159 W N -0.376 120.481 121.300 -0.738 0.000 2.905 159 W HA 0.249 4.909 4.660 0.001 0.000 0.251 159 W C 1.367 177.729 176.519 -0.262 0.000 1.305 159 W CA 0.112 57.040 57.345 -0.694 0.000 1.465 159 W CB -0.424 28.392 29.460 -1.073 0.000 1.122 159 W HN 0.134 nan 8.180 nan 0.000 0.659 160 I N 0.897 121.185 120.570 -0.470 0.000 4.592 160 I HA 0.011 4.181 4.170 0.001 0.000 0.329 160 I C 1.575 177.560 176.117 -0.220 0.000 1.309 160 I CA 0.387 61.547 61.300 -0.233 0.000 1.243 160 I CB 0.101 37.979 38.000 -0.204 0.000 1.241 160 I HN -0.117 nan 8.210 nan 0.000 0.434 161 D N 0.467 120.696 120.400 -0.285 0.000 2.349 161 D HA 0.142 4.782 4.640 0.001 0.000 0.224 161 D C 1.493 177.738 176.300 -0.092 0.000 1.029 161 D CA 1.041 54.927 54.000 -0.190 0.000 0.879 161 D CB 0.432 41.102 40.800 -0.217 0.000 0.906 161 D HN 0.387 nan 8.370 nan 0.000 0.528 162 G N 0.365 109.137 108.800 -0.047 0.000 2.278 162 G HA2 -0.294 3.666 3.960 0.001 0.000 0.210 162 G HA3 -0.294 3.666 3.960 0.001 0.000 0.210 162 G C 1.183 176.098 174.900 0.025 0.000 1.000 162 G CA 0.115 45.226 45.100 0.018 0.000 0.635 162 G HN 0.294 nan 8.290 nan 0.000 0.495 163 N N -0.180 118.522 118.700 0.004 0.000 2.289 163 N HA 0.007 4.748 4.740 0.001 0.000 0.184 163 N C 0.583 176.129 175.510 0.061 0.000 1.016 163 N CA 1.274 54.340 53.050 0.026 0.000 0.872 163 N CB 0.218 38.718 38.487 0.021 0.000 0.973 163 N HN 0.547 nan 8.380 nan 0.000 0.433 164 L N 0.843 122.119 121.223 0.089 0.000 2.362 164 L HA 0.384 4.724 4.340 0.001 0.000 0.275 164 L C -1.032 175.933 176.870 0.158 0.000 0.998 164 L CA -0.368 54.552 54.840 0.133 0.000 0.820 164 L CB 1.560 43.721 42.059 0.170 0.000 1.270 164 L HN -0.231 nan 8.230 nan 0.000 0.415 165 K N 6.159 126.660 120.400 0.167 0.000 2.469 165 K HA 0.607 4.928 4.320 0.001 0.000 0.254 165 K C -1.588 175.107 176.600 0.158 0.000 0.939 165 K CA -0.713 55.684 56.287 0.184 0.000 0.812 165 K CB 3.011 35.576 32.500 0.109 0.000 1.301 165 K HN 0.645 nan 8.250 nan 0.000 0.433 166 I N 0.419 121.104 120.570 0.192 0.000 3.102 166 I HA 0.324 4.494 4.170 0.001 0.000 0.310 166 I C -0.896 175.379 176.117 0.263 0.000 1.246 166 I CA -0.455 60.886 61.300 0.069 0.000 0.979 166 I CB 2.495 40.331 38.000 -0.273 0.000 1.267 166 I HN 0.848 nan 8.210 nan 0.000 0.451 167 S N 3.711 119.535 115.700 0.205 0.000 2.689 167 S HA 0.694 5.164 4.470 0.001 0.000 0.306 167 S C 0.726 175.565 174.600 0.398 0.000 1.104 167 S CA 0.058 58.462 58.200 0.341 0.000 0.973 167 S CB 1.744 65.053 63.200 0.181 0.000 1.121 167 S HN 0.843 nan 8.310 nan 0.000 0.523 168 A N 0.642 123.717 122.820 0.424 0.000 1.858 168 A HA -0.062 4.259 4.320 0.001 0.000 0.216 168 A C 1.937 179.628 177.584 0.180 0.000 1.190 168 A CA 2.026 54.283 52.037 0.367 0.000 0.617 168 A CB -1.943 17.195 19.000 0.228 0.000 0.827 168 A HN 1.014 nan 8.150 nan 0.000 0.443 169 H N -0.523 118.647 119.070 0.167 0.000 2.387 169 H HA -0.114 4.443 4.556 0.001 0.000 0.299 169 H C 2.109 177.479 175.328 0.069 0.000 1.099 169 H CA 1.733 57.845 56.048 0.106 0.000 1.315 169 H CB 0.064 29.872 29.762 0.077 0.000 1.380 169 H HN 0.632 nan 8.280 nan 0.000 0.513 170 E N 0.155 120.463 120.200 0.180 0.000 2.150 170 E HA -0.163 4.187 4.350 0.001 0.000 0.193 170 E C 2.119 178.737 176.600 0.031 0.000 0.985 170 E CA 0.491 56.937 56.400 0.077 0.000 0.814 170 E CB 0.117 29.827 29.700 0.016 0.000 0.752 170 E HN 0.544 nan 8.360 nan 0.000 0.466 171 Q N 0.371 120.187 119.800 0.027 0.000 2.084 171 Q HA -0.157 4.184 4.340 0.001 0.000 0.202 171 Q C 2.313 178.368 176.000 0.091 0.000 0.978 171 Q CA 0.907 56.716 55.803 0.011 0.000 0.844 171 Q CB -0.069 28.654 28.738 -0.025 0.000 0.898 171 Q HN 0.372 nan 8.270 nan 0.000 0.426 172 I N 0.834 121.448 120.570 0.074 0.000 2.179 172 I HA -0.255 3.916 4.170 0.001 0.000 0.242 172 I C 2.488 178.534 176.117 -0.119 0.000 1.088 172 I CA 1.014 62.312 61.300 -0.003 0.000 1.357 172 I CB -1.057 36.966 38.000 0.038 0.000 1.051 172 I HN 0.186 nan 8.210 nan 0.000 0.409 173 L N 0.144 121.352 121.223 -0.025 0.000 1.971 173 L HA -0.281 4.059 4.340 0.001 0.000 0.215 173 L C 2.729 179.592 176.870 -0.012 0.000 1.072 173 L CA 1.712 56.531 54.840 -0.035 0.000 0.758 173 L CB -0.988 41.094 42.059 0.038 0.000 0.889 173 L HN 0.126 nan 8.230 nan 0.000 0.433 174 F N 0.721 120.653 119.950 -0.030 0.000 2.120 174 F HA -0.260 4.267 4.527 0.001 0.000 0.300 174 F C 2.204 178.029 175.800 0.043 0.000 1.095 174 F CA 1.664 59.690 58.000 0.044 0.000 1.249 174 F CB -0.238 38.822 39.000 0.100 0.000 0.995 174 F HN -0.109 nan 8.300 nan 0.000 0.480 175 L N -0.195 121.007 121.223 -0.035 0.000 2.072 175 L HA -0.146 4.194 4.340 0.001 0.000 0.205 175 L C 2.726 179.460 176.870 -0.227 0.000 1.079 175 L CA 1.428 56.259 54.840 -0.015 0.000 0.752 175 L CB -0.720 41.528 42.059 0.316 0.000 0.906 175 L HN 0.073 nan 8.230 nan 0.000 0.436 176 R N 0.773 120.942 120.500 -0.552 0.000 2.081 176 R HA -0.199 4.142 4.340 0.001 0.000 0.235 176 R C 2.283 178.421 176.300 -0.269 0.000 1.131 176 R CA 1.564 57.228 56.100 -0.726 0.000 0.960 176 R CB 0.006 29.772 30.300 -0.889 0.000 0.856 176 R HN 0.271 nan 8.270 nan 0.000 0.436 177 K N 0.295 120.558 120.400 -0.228 0.000 2.032 177 K HA -0.196 4.124 4.320 0.001 0.000 0.209 177 K C 2.033 178.548 176.600 -0.142 0.000 1.048 177 K CA 1.551 57.749 56.287 -0.147 0.000 0.927 177 K CB -0.375 32.051 32.500 -0.122 0.000 0.712 177 K HN 0.083 nan 8.250 nan 0.000 0.441 178 L N 0.475 121.553 121.223 -0.242 0.000 1.989 178 L HA -0.219 4.122 4.340 0.001 0.000 0.211 178 L C 2.187 179.058 176.870 0.001 0.000 1.071 178 L CA 1.720 56.471 54.840 -0.149 0.000 0.749 178 L CB -0.841 41.092 42.059 -0.211 0.000 0.890 178 L HN 0.219 nan 8.230 nan 0.000 0.431 179 Y N 0.638 120.820 120.300 -0.196 0.000 2.139 179 Y HA -0.282 4.268 4.550 0.001 0.000 0.282 179 Y C 2.322 178.159 175.900 -0.106 0.000 1.179 179 Y CA 2.109 60.061 58.100 -0.246 0.000 1.161 179 Y CB -0.139 37.980 38.460 -0.567 0.000 0.970 179 Y HN 0.204 nan 8.280 nan 0.000 0.511 180 R N 0.441 120.889 120.500 -0.087 0.000 2.334 180 R HA 0.065 4.406 4.340 0.001 0.000 0.220 180 R C 0.148 176.392 176.300 -0.093 0.000 0.917 180 R CA 0.622 56.649 56.100 -0.122 0.000 1.073 180 R CB -0.061 30.237 30.300 -0.003 0.000 1.056 180 R HN 0.376 nan 8.270 nan 0.000 0.506 181 N N 0.512 119.166 118.700 -0.076 0.000 2.753 181 N HA -0.255 4.485 4.740 0.001 0.000 0.251 181 N C 0.161 175.668 175.510 -0.005 0.000 1.097 181 N CA 1.060 54.091 53.050 -0.032 0.000 0.786 181 N CB -1.045 37.417 38.487 -0.042 0.000 1.137 181 N HN 0.490 nan 8.380 nan 0.000 0.566 182 Q N 0.095 119.888 119.800 -0.012 0.000 2.472 182 Q HA 0.142 4.482 4.340 0.001 0.000 0.208 182 Q C 0.784 176.800 176.000 0.028 0.000 0.958 182 Q CA 0.462 56.266 55.803 0.001 0.000 0.932 182 Q CB 0.326 29.057 28.738 -0.011 0.000 1.007 182 Q HN 0.473 nan 8.270 nan 0.000 0.508 183 L N 2.549 123.811 121.223 0.065 0.000 2.436 183 L HA 0.106 4.446 4.340 0.001 0.000 0.265 183 L C -1.531 175.403 176.870 0.107 0.000 1.168 183 L CA -1.658 53.273 54.840 0.151 0.000 0.815 183 L CB 0.275 42.515 42.059 0.302 0.000 1.109 183 L HN -0.056 nan 8.230 nan 0.000 0.462 184 P HA 0.019 nan 4.420 nan 0.000 0.277 184 P C -0.821 176.161 177.300 -0.530 0.000 1.617 184 P CA 0.554 63.489 63.100 -0.276 0.000 0.829 184 P CB -0.443 31.065 31.700 -0.320 0.000 1.774 185 F N -0.452 119.551 119.950 0.088 0.000 2.598 185 F HA 0.402 4.930 4.527 0.001 0.000 0.327 185 F C 1.180 177.011 175.800 0.052 0.000 1.057 185 F CA -1.446 56.617 58.000 0.105 0.000 0.957 185 F CB 1.139 40.220 39.000 0.135 0.000 1.278 185 F HN -0.403 nan 8.300 nan 0.000 0.484 186 K N 0.563 121.091 120.400 0.213 0.000 2.527 186 K HA 0.050 4.371 4.320 0.001 0.000 0.278 186 K C 0.797 177.410 176.600 0.022 0.000 0.981 186 K CA -0.067 56.210 56.287 -0.017 0.000 1.009 186 K CB 0.654 32.938 32.500 -0.360 0.000 0.895 186 K HN 0.441 nan 8.250 nan 0.000 0.493 187 V N 2.929 122.836 119.914 -0.011 0.000 2.407 187 V HA -0.275 3.845 4.120 0.001 0.000 0.248 187 V C 2.361 178.453 176.094 -0.004 0.000 1.055 187 V CA 2.231 64.534 62.300 0.004 0.000 1.049 187 V CB -0.815 31.001 31.823 -0.012 0.000 0.662 187 V HN 0.903 nan 8.190 nan 0.000 0.455 188 E N -0.590 119.576 120.200 -0.056 0.000 2.106 188 E HA -0.281 4.070 4.350 0.001 0.000 0.192 188 E C 2.062 178.696 176.600 0.057 0.000 0.984 188 E CA 1.624 58.003 56.400 -0.034 0.000 0.806 188 E CB -0.431 29.222 29.700 -0.078 0.000 0.750 188 E HN 0.650 nan 8.360 nan 0.000 0.458 189 H N 1.131 120.204 119.070 0.006 0.000 2.357 189 H HA -0.021 4.536 4.556 0.001 0.000 0.301 189 H C 2.108 177.405 175.328 -0.052 0.000 1.082 189 H CA 1.673 57.705 56.048 -0.028 0.000 1.342 189 H CB -0.263 29.496 29.762 -0.005 0.000 1.389 189 H HN 0.374 nan 8.280 nan 0.000 0.511 190 Q N 0.311 120.181 119.800 0.117 0.000 2.084 190 Q HA -0.083 4.257 4.340 0.001 0.000 0.202 190 Q C 2.359 178.379 176.000 0.034 0.000 0.978 190 Q CA 0.936 56.772 55.803 0.054 0.000 0.844 190 Q CB 0.043 28.824 28.738 0.072 0.000 0.898 190 Q HN 0.423 nan 8.270 nan 0.000 0.426 191 R N 0.158 120.676 120.500 0.031 0.000 2.092 191 R HA -0.108 4.232 4.340 0.001 0.000 0.231 191 R C 2.303 178.603 176.300 0.001 0.000 1.119 191 R CA 0.794 56.903 56.100 0.015 0.000 0.970 191 R CB -0.374 29.929 30.300 0.004 0.000 0.864 191 R HN 0.174 nan 8.270 nan 0.000 0.440 192 L N 0.912 122.136 121.223 0.002 0.000 1.994 192 L HA -0.120 4.220 4.340 0.001 0.000 0.208 192 L C 2.092 178.930 176.870 -0.054 0.000 1.071 192 L CA 1.618 56.441 54.840 -0.029 0.000 0.745 192 L CB -0.528 41.520 42.059 -0.017 0.000 0.892 192 L HN -0.129 nan 8.230 nan 0.000 0.431 193 V N -0.020 119.860 119.914 -0.057 0.000 2.343 193 V HA -0.303 3.818 4.120 0.001 0.000 0.247 193 V C 2.577 178.633 176.094 -0.062 0.000 1.051 193 V CA 2.100 64.353 62.300 -0.079 0.000 1.036 193 V CB -0.714 31.044 31.823 -0.107 0.000 0.654 193 V HN 0.477 nan 8.190 nan 0.000 0.451 194 K N -0.422 119.965 120.400 -0.022 0.000 2.362 194 K HA -0.196 4.124 4.320 0.001 0.000 0.200 194 K C 1.749 178.305 176.600 -0.074 0.000 1.046 194 K CA 1.550 57.823 56.287 -0.023 0.000 0.952 194 K CB -0.161 32.404 32.500 0.108 0.000 0.753 194 K HN 0.536 nan 8.250 nan 0.000 0.466 195 D N 0.649 121.013 120.400 -0.061 0.000 2.137 195 D HA -0.025 4.615 4.640 0.001 0.000 0.202 195 D C 1.627 177.875 176.300 -0.087 0.000 0.970 195 D CA 0.534 54.491 54.000 -0.072 0.000 0.837 195 D CB 0.212 40.975 40.800 -0.063 0.000 0.981 195 D HN 0.009 nan 8.370 nan 0.000 0.475 196 L N -0.011 121.160 121.223 -0.086 0.000 2.191 196 L HA -0.105 4.235 4.340 0.001 0.000 0.212 196 L C 2.202 179.020 176.870 -0.087 0.000 1.103 196 L CA 0.645 55.436 54.840 -0.082 0.000 0.769 196 L CB -0.356 41.657 42.059 -0.077 0.000 0.908 196 L HN 0.198 nan 8.230 nan 0.000 0.438 197 M N -0.525 119.002 119.600 -0.122 0.000 2.562 197 M HA 0.001 4.481 4.480 0.001 0.000 0.257 197 M C 0.568 176.777 176.300 -0.152 0.000 1.099 197 M CA 0.641 55.845 55.300 -0.159 0.000 1.099 197 M CB -0.041 32.398 32.600 -0.270 0.000 1.427 197 M HN 0.068 nan 8.290 nan 0.000 0.489 198 I N 1.466 121.957 120.570 -0.131 0.000 2.752 198 I HA -0.116 4.054 4.170 0.001 0.000 0.286 198 I C 1.588 177.677 176.117 -0.046 0.000 1.180 198 I CA 0.328 61.564 61.300 -0.107 0.000 1.404 198 I CB 0.462 38.403 38.000 -0.099 0.000 1.389 198 I HN 0.295 nan 8.210 nan 0.000 0.549 199 T N 1.411 115.964 114.554 -0.002 0.000 2.990 199 T HA 0.285 4.635 4.350 0.001 0.000 0.250 199 T C 0.422 175.159 174.700 0.062 0.000 1.041 199 T CA -0.103 62.031 62.100 0.056 0.000 1.010 199 T CB 0.418 69.375 68.868 0.147 0.000 1.003 199 T HN 0.648 nan 8.240 nan 0.000 0.499 200 E N -0.724 119.510 120.200 0.057 0.000 2.388 200 E HA 0.588 4.939 4.350 0.001 0.000 0.281 200 E C -2.119 174.451 176.600 -0.049 0.000 1.046 200 E CA -0.746 55.697 56.400 0.073 0.000 0.825 200 E CB 1.946 31.806 29.700 0.266 0.000 1.243 200 E HN 0.412 nan 8.360 nan 0.000 0.438 201 A N 1.103 123.701 122.820 -0.371 0.000 2.608 201 A HA 0.844 5.164 4.320 0.001 0.000 0.292 201 A C -0.859 175.891 177.584 -1.390 0.000 1.066 201 A CA 0.006 51.509 52.037 -0.889 0.000 0.676 201 A CB 1.693 20.403 19.000 -0.484 0.000 1.277 201 A HN 0.602 nan 8.150 nan 0.000 0.413 202 G N -0.674 106.922 108.800 -2.007 0.000 3.176 202 G HA2 0.532 4.492 3.960 0.001 0.000 0.272 202 G HA3 0.532 4.492 3.960 0.001 0.000 0.272 202 G C 0.293 174.741 174.900 -0.752 0.000 1.349 202 G CA -0.502 43.817 45.100 -1.302 0.000 0.953 202 G HN 0.724 nan 8.290 nan 0.000 0.559 203 R N -0.545 119.729 120.500 -0.377 0.000 2.105 203 R HA -0.043 4.298 4.340 0.001 0.000 0.239 203 R C 1.923 178.139 176.300 -0.140 0.000 1.135 203 R CA 1.759 57.752 56.100 -0.179 0.000 0.967 203 R CB -0.231 30.042 30.300 -0.046 0.000 0.861 203 R HN 0.305 nan 8.270 nan 0.000 0.442 204 S N -0.962 114.677 115.700 -0.103 0.000 2.540 204 S HA 0.107 4.578 4.470 0.001 0.000 0.222 204 S C -0.499 174.136 174.600 0.058 0.000 1.008 204 S CA -0.468 57.795 58.200 0.105 0.000 0.939 204 S CB 0.472 63.892 63.200 0.368 0.000 0.865 204 S HN 0.365 nan 8.310 nan 0.000 0.499 205 W N 0.501 121.598 121.300 -0.337 0.000 3.022 205 W HA 0.708 5.369 4.660 0.001 0.000 0.335 205 W C -1.953 174.336 176.519 -0.383 0.000 1.133 205 W CA -1.227 55.739 57.345 -0.633 0.000 1.219 205 W CB 0.197 28.829 29.460 -1.380 0.000 1.409 205 W HN -0.225 nan 8.180 nan 0.000 0.507 206 I N 3.954 124.460 120.570 -0.106 0.000 2.410 206 I HA 0.174 4.345 4.170 0.001 0.000 0.286 206 I C -0.634 175.470 176.117 -0.022 0.000 1.009 206 I CA -0.937 60.307 61.300 -0.093 0.000 1.111 206 I CB 1.773 39.711 38.000 -0.103 0.000 1.262 206 I HN 0.204 nan 8.210 nan 0.000 0.443 207 L N 7.944 129.212 121.223 0.075 0.000 2.283 207 L HA 0.407 4.747 4.340 0.001 0.000 0.287 207 L C -0.267 176.523 176.870 -0.133 0.000 1.073 207 L CA 0.213 55.073 54.840 0.033 0.000 0.822 207 L CB -0.110 42.082 42.059 0.222 0.000 1.186 207 L HN 0.487 nan 8.230 nan 0.000 0.436 208 R N 5.209 125.469 120.500 -0.400 0.000 2.320 208 R HA 0.837 5.178 4.340 0.001 0.000 0.319 208 R C -0.931 175.016 176.300 -0.588 0.000 0.969 208 R CA -0.477 55.273 56.100 -0.583 0.000 0.857 208 R CB 1.442 31.115 30.300 -1.045 0.000 1.160 208 R HN 0.754 nan 8.270 nan 0.000 0.491 209 A N 2.335 124.983 122.820 -0.287 0.000 2.609 209 A HA 0.736 5.056 4.320 0.001 0.000 0.291 209 A C -1.593 175.984 177.584 -0.012 0.000 1.096 209 A CA -0.754 51.151 52.037 -0.221 0.000 0.684 209 A CB 2.125 21.061 19.000 -0.107 0.000 1.282 209 A HN 0.401 nan 8.150 nan 0.000 0.412 210 K N 0.573 120.995 120.400 0.036 0.000 2.535 210 K HA 0.608 4.929 4.320 0.001 0.000 0.250 210 K C -0.313 176.486 176.600 0.332 0.000 0.948 210 K CA 0.208 56.577 56.287 0.137 0.000 0.796 210 K CB 1.519 34.020 32.500 0.002 0.000 1.216 210 K HN 1.012 nan 8.250 nan 0.000 0.432 211 T N -0.065 114.721 114.554 0.387 0.000 2.882 211 T HA 0.778 5.129 4.350 0.001 0.000 0.287 211 T C 0.425 175.315 174.700 0.316 0.000 1.014 211 T CA -0.600 61.752 62.100 0.420 0.000 1.049 211 T CB 1.479 70.488 68.868 0.235 0.000 1.001 211 T HN 0.554 nan 8.240 nan 0.000 0.525 212 G N -0.090 108.955 108.800 0.408 0.000 2.620 212 G HA2 0.540 4.501 3.960 0.001 0.000 0.301 212 G HA3 0.540 4.501 3.960 0.001 0.000 0.301 212 G C -2.380 172.816 174.900 0.492 0.000 1.347 212 G CA -0.938 44.428 45.100 0.443 0.000 0.971 212 G HN 0.824 nan 8.290 nan 0.000 0.488 213 W N 2.396 123.784 121.300 0.148 0.000 3.089 213 W HA 0.454 5.115 4.660 0.000 0.000 0.333 213 W C 0.236 176.704 176.519 -0.084 0.000 1.053 213 W CA -0.902 56.448 57.345 0.009 0.000 1.257 213 W CB 1.886 31.344 29.460 -0.003 0.000 1.281 213 W HN 0.539 nan 8.180 nan 0.000 0.427 214 E N 2.930 122.790 120.200 -0.568 0.000 2.318 214 E HA 0.188 4.538 4.350 0.001 0.000 0.193 214 E C 1.366 177.384 176.600 -0.971 0.000 0.998 214 E CA 1.653 57.604 56.400 -0.749 0.000 0.859 214 E CB 0.376 29.402 29.700 -1.122 0.000 0.812 214 E HN 0.924 nan 8.360 nan 0.000 0.492 215 G N 1.159 109.118 108.800 -1.402 0.000 2.981 215 G HA2 -0.248 3.712 3.960 0.001 0.000 0.199 215 G HA3 -0.248 3.712 3.960 0.001 0.000 0.199 215 G C 1.435 176.175 174.900 -0.266 0.000 1.586 215 G CA 0.107 44.603 45.100 -1.006 0.000 1.162 215 G HN 0.247 nan 8.290 nan 0.000 0.538 216 R N 0.291 120.643 120.500 -0.246 0.000 2.210 216 R HA 0.429 4.770 4.340 0.001 0.000 0.203 216 R C 0.696 177.112 176.300 0.193 0.000 1.010 216 R CA 1.302 57.435 56.100 0.055 0.000 1.008 216 R CB -0.022 30.378 30.300 0.166 0.000 0.923 216 R HN 0.588 nan 8.270 nan 0.000 0.469 217 F N -2.976 117.014 119.950 0.067 0.000 2.662 217 F HA 0.768 5.295 4.527 0.001 0.000 0.312 217 F C -0.422 175.454 175.800 0.126 0.000 1.113 217 F CA -1.550 56.451 58.000 0.001 0.000 0.951 217 F CB 0.948 39.791 39.000 -0.262 0.000 1.344 217 F HN -0.176 nan 8.300 nan 0.000 0.462 218 G N -0.280 108.658 108.800 0.229 0.000 2.574 218 G HA2 0.588 4.548 3.960 0.001 0.000 0.299 218 G HA3 0.588 4.548 3.960 0.001 0.000 0.299 218 G C -2.647 172.354 174.900 0.168 0.000 1.298 218 G CA -0.971 44.284 45.100 0.258 0.000 0.952 218 G HN 0.714 nan 8.290 nan 0.000 0.477 219 W N -0.847 120.618 121.300 0.275 0.000 2.719 219 W HA 0.697 5.357 4.660 0.001 0.000 0.352 219 W C -1.275 175.460 176.519 0.361 0.000 1.085 219 W CA -0.709 56.805 57.345 0.281 0.000 1.187 219 W CB 2.307 31.927 29.460 0.267 0.000 1.417 219 W HN 0.474 nan 8.180 nan 0.000 0.557 220 W N 4.006 125.568 121.300 0.435 0.000 2.587 220 W HA 0.591 5.251 4.660 0.001 0.000 0.324 220 W C -1.438 175.350 176.519 0.448 0.000 1.008 220 W CA -1.619 55.949 57.345 0.372 0.000 1.265 220 W CB 0.968 30.594 29.460 0.276 0.000 1.328 220 W HN 0.271 nan 8.180 nan 0.000 0.432 221 V N 4.911 124.873 119.914 0.080 0.000 2.823 221 V HA 1.081 5.201 4.120 0.001 0.000 0.312 221 V C -0.010 175.646 176.094 -0.729 0.000 1.072 221 V CA 0.075 62.226 62.300 -0.248 0.000 0.937 221 V CB 1.236 33.002 31.823 -0.095 0.000 1.013 221 V HN 1.152 nan 8.190 nan 0.000 0.430 222 G N 2.674 110.741 108.800 -1.223 0.000 2.491 222 G HA2 0.426 4.386 3.960 0.001 0.000 0.183 222 G HA3 0.426 4.386 3.960 0.001 0.000 0.183 222 G C -1.551 172.762 174.900 -0.977 0.000 1.221 222 G CA 0.115 44.626 45.100 -0.982 0.000 0.996 222 G HN 2.257 nan 8.290 nan 0.000 0.474 223 W N -1.150 119.672 121.300 -0.797 0.000 3.146 223 W HA 0.797 5.457 4.660 0.001 0.000 0.319 223 W C -1.823 174.618 176.519 -0.130 0.000 1.258 223 W CA -1.388 55.669 57.345 -0.481 0.000 1.189 223 W CB 0.930 29.869 29.460 -0.869 0.000 1.412 223 W HN 0.700 nan 8.180 nan 0.000 0.567 224 I N 2.745 123.429 120.570 0.190 0.000 2.355 224 I HA 0.331 4.502 4.170 0.001 0.000 0.288 224 I C -0.412 175.757 176.117 0.087 0.000 0.999 224 I CA -0.726 60.617 61.300 0.072 0.000 1.163 224 I CB 1.140 39.162 38.000 0.037 0.000 1.316 224 I HN 0.583 nan 8.210 nan 0.000 0.454 225 E N 6.439 126.679 120.200 0.067 0.000 2.283 225 E HA 0.293 4.643 4.350 0.001 0.000 0.278 225 E C -1.624 174.928 176.600 -0.080 0.000 1.027 225 E CA -0.402 56.056 56.400 0.096 0.000 0.843 225 E CB 1.089 30.920 29.700 0.218 0.000 1.062 225 E HN 0.462 nan 8.360 nan 0.000 0.401 226 W N 1.492 122.877 121.300 0.142 0.000 2.967 226 W HA 0.290 4.951 4.660 0.001 0.000 0.342 226 W C -1.659 174.928 176.519 0.113 0.000 1.162 226 W CA -1.750 55.681 57.345 0.144 0.000 1.085 226 W CB -0.124 29.398 29.460 0.103 0.000 1.460 226 W HN 0.411 nan 8.180 nan 0.000 0.584 227 P HA -0.174 nan 4.420 nan 0.000 0.217 227 P C 1.222 178.632 177.300 0.184 0.000 1.148 227 P CA 2.451 65.687 63.100 0.225 0.000 0.828 227 P CB -0.076 31.744 31.700 0.200 0.000 0.783 228 T N -4.917 109.752 114.554 0.192 0.000 3.054 228 T HA 0.437 4.788 4.350 0.001 0.000 0.259 228 T C 0.999 175.779 174.700 0.134 0.000 1.092 228 T CA 0.463 62.644 62.100 0.135 0.000 1.121 228 T CB -0.060 68.864 68.868 0.093 0.000 0.912 228 T HN 0.294 nan 8.240 nan 0.000 0.489 229 G N 1.483 110.382 108.800 0.166 0.000 2.359 229 G HA2 0.413 4.374 3.960 0.001 0.000 0.293 229 G HA3 0.413 4.374 3.960 0.001 0.000 0.293 229 G C -3.469 171.469 174.900 0.063 0.000 1.300 229 G CA -0.976 44.192 45.100 0.114 0.000 0.888 229 G HN 0.106 nan 8.290 nan 0.000 0.541 230 P HA 0.554 nan 4.420 nan 0.000 0.284 230 P C -0.552 176.598 177.300 -0.250 0.000 1.258 230 P CA -0.505 62.346 63.100 -0.414 0.000 0.824 230 P CB 1.961 32.845 31.700 -1.360 0.000 1.038 231 V N 3.576 123.409 119.914 -0.135 0.000 2.293 231 V HA 0.262 4.383 4.120 0.001 0.000 0.275 231 V C 0.145 176.228 176.094 -0.019 0.000 1.021 231 V CA -0.405 61.903 62.300 0.013 0.000 0.815 231 V CB -0.431 31.487 31.823 0.158 0.000 1.025 231 V HN 0.343 nan 8.190 nan 0.000 0.448 232 F N 5.273 125.246 119.950 0.038 0.000 2.444 232 F HA 0.644 5.172 4.527 0.001 0.000 0.331 232 F C 0.178 176.064 175.800 0.143 0.000 1.167 232 F CA -0.200 57.816 58.000 0.027 0.000 1.262 232 F CB 0.608 39.551 39.000 -0.094 0.000 1.196 232 F HN 0.530 nan 8.300 nan 0.000 0.583 233 F N -0.442 119.618 119.950 0.184 0.000 2.631 233 F HA 0.854 5.381 4.527 0.001 0.000 0.308 233 F C -1.232 174.621 175.800 0.090 0.000 1.097 233 F CA -1.715 56.331 58.000 0.076 0.000 0.952 233 F CB 1.519 40.481 39.000 -0.064 0.000 1.307 233 F HN 0.575 nan 8.300 nan 0.000 0.450 234 A N 3.638 126.643 122.820 0.309 0.000 2.550 234 A HA 0.618 4.939 4.320 0.001 0.000 0.282 234 A C -2.211 175.605 177.584 0.385 0.000 1.071 234 A CA -0.441 51.782 52.037 0.309 0.000 0.838 234 A CB 0.927 20.075 19.000 0.246 0.000 1.361 234 A HN 1.267 nan 8.150 nan 0.000 0.408 235 L N 4.029 125.525 121.223 0.455 0.000 2.334 235 L HA 0.787 5.127 4.340 0.001 0.000 0.276 235 L C -0.544 176.507 176.870 0.302 0.000 1.014 235 L CA -0.527 54.540 54.840 0.378 0.000 0.815 235 L CB 1.609 43.883 42.059 0.358 0.000 1.268 235 L HN 0.833 nan 8.230 nan 0.000 0.428 236 N N 4.916 123.644 118.700 0.047 0.000 2.321 236 N HA 0.686 5.426 4.740 0.001 0.000 0.290 236 N C -1.364 174.075 175.510 -0.119 0.000 1.212 236 N CA -0.819 52.077 53.050 -0.257 0.000 0.767 236 N CB 2.733 40.584 38.487 -1.061 0.000 1.494 236 N HN 0.696 nan 8.380 nan 0.000 0.479 237 I N -2.682 117.815 120.570 -0.123 0.000 2.827 237 I HA 0.429 4.599 4.170 0.001 0.000 0.298 237 I C -1.317 174.794 176.117 -0.011 0.000 1.235 237 I CA -1.037 60.258 61.300 -0.010 0.000 1.021 237 I CB 2.144 40.200 38.000 0.093 0.000 1.259 237 I HN 0.244 nan 8.210 nan 0.000 0.427 238 D N 3.333 123.739 120.400 0.010 0.000 2.382 238 D HA 0.257 4.898 4.640 0.001 0.000 0.240 238 D C 0.210 176.565 176.300 0.093 0.000 1.146 238 D CA 0.412 54.463 54.000 0.084 0.000 0.897 238 D CB 1.356 42.195 40.800 0.065 0.000 1.197 238 D HN 0.794 nan 8.370 nan 0.000 0.432 239 T N -1.651 112.989 114.554 0.143 0.000 3.317 239 T HA 0.311 4.661 4.350 0.001 0.000 0.361 239 T C -2.032 172.749 174.700 0.136 0.000 1.499 239 T CA -1.341 60.831 62.100 0.121 0.000 1.529 239 T CB 1.702 70.676 68.868 0.177 0.000 0.997 239 T HN 0.086 nan 8.240 nan 0.000 0.624 240 P HA 0.039 nan 4.420 nan 0.000 0.225 240 P C 0.613 177.960 177.300 0.078 0.000 1.156 240 P CA 0.535 63.686 63.100 0.085 0.000 0.787 240 P CB 0.261 31.999 31.700 0.063 0.000 0.802 241 N N -0.264 118.468 118.700 0.055 0.000 2.322 241 N HA 0.077 4.817 4.740 0.001 0.000 0.194 241 N C 0.825 176.352 175.510 0.027 0.000 1.126 241 N CA -0.068 53.005 53.050 0.039 0.000 0.845 241 N CB 0.238 38.740 38.487 0.026 0.000 0.976 241 N HN 0.110 nan 8.380 nan 0.000 0.475 242 R N -0.530 120.011 120.500 0.068 0.000 3.934 242 R HA -0.270 4.071 4.340 0.001 0.000 0.384 242 R C 1.637 177.740 176.300 -0.329 0.000 0.241 242 R CA 2.391 58.556 56.100 0.108 0.000 1.241 242 R CB -1.788 28.690 30.300 0.296 0.000 0.999 242 R HN 0.388 nan 8.270 nan 0.000 0.562 243 T N -0.958 113.363 114.554 -0.389 0.000 2.803 243 T HA -0.165 4.185 4.350 0.001 0.000 0.269 243 T C 1.266 175.807 174.700 -0.265 0.000 1.052 243 T CA 2.021 63.817 62.100 -0.506 0.000 1.136 243 T CB -0.318 68.375 68.868 -0.291 0.000 0.864 243 T HN 0.396 nan 8.240 nan 0.000 0.467 244 D N 1.549 121.876 120.400 -0.121 0.000 2.264 244 D HA -0.032 4.608 4.640 0.001 0.000 0.208 244 D C 1.537 177.869 176.300 0.053 0.000 0.966 244 D CA 0.832 54.833 54.000 0.003 0.000 0.864 244 D CB -0.380 40.437 40.800 0.029 0.000 0.933 244 D HN 0.436 nan 8.370 nan 0.000 0.499 245 D N -0.372 119.958 120.400 -0.115 0.000 2.347 245 D HA -0.018 4.623 4.640 0.001 0.000 0.213 245 D C 1.852 177.907 176.300 -0.409 0.000 0.985 245 D CA -0.032 53.822 54.000 -0.244 0.000 0.879 245 D CB 0.181 40.872 40.800 -0.182 0.000 0.919 245 D HN 0.083 nan 8.370 nan 0.000 0.526 246 L N 0.495 121.522 121.223 -0.326 0.000 2.141 246 L HA -0.075 4.265 4.340 0.001 0.000 0.209 246 L C 1.965 178.675 176.870 -0.267 0.000 1.094 246 L CA 1.019 55.649 54.840 -0.351 0.000 0.763 246 L CB -1.103 40.703 42.059 -0.422 0.000 0.908 246 L HN 0.136 nan 8.230 nan 0.000 0.437 247 F N -0.929 118.899 119.950 -0.203 0.000 2.408 247 F HA -0.124 4.404 4.527 0.001 0.000 0.300 247 F C 1.936 177.622 175.800 -0.191 0.000 1.090 247 F CA 0.961 58.844 58.000 -0.195 0.000 1.427 247 F CB -0.946 37.957 39.000 -0.162 0.000 1.070 247 F HN -0.042 nan 8.300 nan 0.000 0.549 248 K N 0.532 120.353 120.400 -0.965 0.000 2.296 248 K HA 0.003 4.324 4.320 0.001 0.000 0.200 248 K C 2.059 178.442 176.600 -0.361 0.000 1.048 248 K CA 0.671 56.530 56.287 -0.713 0.000 0.966 248 K CB -0.118 31.953 32.500 -0.715 0.000 0.754 248 K HN 0.324 nan 8.250 nan 0.000 0.466 249 R N 1.256 121.588 120.500 -0.281 0.000 2.088 249 R HA -0.162 4.178 4.340 0.001 0.000 0.232 249 R C 2.046 178.244 176.300 -0.170 0.000 1.136 249 R CA 1.761 57.787 56.100 -0.123 0.000 0.926 249 R CB -0.237 30.046 30.300 -0.029 0.000 0.837 249 R HN 0.221 nan 8.270 nan 0.000 0.429 250 E N 0.038 119.969 120.200 -0.449 0.000 2.204 250 E HA -0.104 4.246 4.350 0.001 0.000 0.194 250 E C 1.885 178.225 176.600 -0.433 0.000 0.989 250 E CA 0.911 56.826 56.400 -0.809 0.000 0.824 250 E CB 0.045 29.050 29.700 -1.158 0.000 0.756 250 E HN 0.393 nan 8.360 nan 0.000 0.477 251 A N 0.619 123.266 122.820 -0.288 0.000 1.930 251 A HA -0.082 4.239 4.320 0.001 0.000 0.215 251 A C 2.071 179.531 177.584 -0.207 0.000 1.176 251 A CA 0.693 52.619 52.037 -0.184 0.000 0.632 251 A CB -0.291 18.686 19.000 -0.037 0.000 0.819 251 A HN 0.112 nan 8.150 nan 0.000 0.445 252 I N -0.213 120.197 120.570 -0.267 0.000 2.163 252 I HA -0.233 3.938 4.170 0.001 0.000 0.240 252 I C 2.971 178.829 176.117 -0.433 0.000 1.081 252 I CA 1.107 62.180 61.300 -0.379 0.000 1.353 252 I CB -0.323 37.325 38.000 -0.586 0.000 1.054 252 I HN 0.324 nan 8.210 nan 0.000 0.407 253 A N 0.634 123.281 122.820 -0.287 0.000 1.933 253 A HA -0.188 4.133 4.320 0.001 0.000 0.218 253 A C 2.399 179.791 177.584 -0.319 0.000 1.175 253 A CA 1.410 53.292 52.037 -0.258 0.000 0.628 253 A CB -0.554 18.457 19.000 0.019 0.000 0.814 253 A HN 0.300 nan 8.150 nan 0.000 0.444 254 R N -0.688 119.688 120.500 -0.207 0.000 2.075 254 R HA -0.067 4.273 4.340 0.001 0.000 0.232 254 R C 2.505 178.629 176.300 -0.293 0.000 1.126 254 R CA 1.140 57.116 56.100 -0.207 0.000 0.963 254 R CB -0.430 29.771 30.300 -0.166 0.000 0.858 254 R HN 0.519 nan 8.270 nan 0.000 0.435 255 A N 1.278 123.894 122.820 -0.340 0.000 1.902 255 A HA -0.154 4.167 4.320 0.001 0.000 0.217 255 A C 2.127 179.256 177.584 -0.758 0.000 1.181 255 A CA 1.241 53.048 52.037 -0.384 0.000 0.623 255 A CB -0.470 18.404 19.000 -0.211 0.000 0.818 255 A HN 0.174 nan 8.150 nan 0.000 0.443 256 I N -0.326 119.591 120.570 -1.088 0.000 2.142 256 I HA -0.280 3.891 4.170 0.001 0.000 0.240 256 I C 2.384 178.101 176.117 -0.667 0.000 1.078 256 I CA 1.320 61.878 61.300 -1.236 0.000 1.343 256 I CB -0.501 36.687 38.000 -1.353 0.000 1.046 256 I HN 0.277 nan 8.210 nan 0.000 0.405 257 L N 0.157 121.088 121.223 -0.485 0.000 2.043 257 L HA -0.255 4.085 4.340 0.001 0.000 0.212 257 L C 2.780 179.522 176.870 -0.214 0.000 1.075 257 L CA 1.538 56.203 54.840 -0.292 0.000 0.752 257 L CB -0.653 41.245 42.059 -0.269 0.000 0.891 257 L HN 0.192 nan 8.230 nan 0.000 0.432 258 R N -0.249 120.113 120.500 -0.230 0.000 2.075 258 R HA -0.132 4.208 4.340 0.001 0.000 0.232 258 R C 2.711 178.939 176.300 -0.120 0.000 1.126 258 R CA 1.559 57.567 56.100 -0.155 0.000 0.963 258 R CB -0.321 29.902 30.300 -0.129 0.000 0.858 258 R HN 0.520 nan 8.270 nan 0.000 0.435 259 S N 1.586 117.203 115.700 -0.140 0.000 2.370 259 S HA -0.158 4.312 4.470 0.001 0.000 0.226 259 S C 1.944 176.546 174.600 0.003 0.000 1.033 259 S CA 1.457 59.643 58.200 -0.023 0.000 1.011 259 S CB -0.643 62.598 63.200 0.068 0.000 0.852 259 S HN 0.536 nan 8.310 nan 0.000 0.457 260 I N -1.252 119.304 120.570 -0.024 0.000 3.680 260 I HA 0.320 4.490 4.170 0.001 0.000 0.306 260 I C -0.102 175.978 176.117 -0.062 0.000 1.260 260 I CA 0.393 61.700 61.300 0.012 0.000 1.201 260 I CB -1.113 36.932 38.000 0.075 0.000 1.009 260 I HN 0.028 nan 8.210 nan 0.000 0.467 261 D N 1.523 121.863 120.400 -0.100 0.000 2.723 261 D HA -0.199 4.442 4.640 0.001 0.000 0.236 261 D C 0.951 177.091 176.300 -0.266 0.000 1.138 261 D CA 0.878 54.773 54.000 -0.175 0.000 0.676 261 D CB -0.416 40.270 40.800 -0.190 0.000 1.069 261 D HN 0.683 nan 8.370 nan 0.000 0.430 262 A N -0.355 122.384 122.820 -0.135 0.000 2.348 262 A HA 0.473 4.794 4.320 0.001 0.000 0.224 262 A C 0.487 178.262 177.584 0.318 0.000 1.227 262 A CA 0.042 52.097 52.037 0.030 0.000 0.885 262 A CB 0.630 19.686 19.000 0.094 0.000 0.933 262 A HN 0.304 nan 8.150 nan 0.000 0.506 263 L N 0.775 122.060 121.223 0.104 0.000 2.434 263 L HA 0.428 4.768 4.340 0.001 0.000 0.260 263 L C -2.610 174.228 176.870 -0.053 0.000 0.983 263 L CA -2.227 52.611 54.840 -0.003 0.000 0.820 263 L CB 3.132 45.092 42.059 -0.164 0.000 1.361 263 L HN 0.021 nan 8.230 nan 0.000 0.410 264 P HA 0.304 nan 4.420 nan 0.000 0.274 264 P C -2.707 174.550 177.300 -0.071 0.000 1.246 264 P CA -1.139 61.925 63.100 -0.060 0.000 0.795 264 P CB -0.055 31.632 31.700 -0.022 0.000 1.006 265 P HA 0.217 nan 4.420 nan 0.000 0.289 265 P C -1.810 175.487 177.300 -0.005 0.000 1.299 265 P CA -0.208 62.878 63.100 -0.023 0.000 0.766 265 P CB 1.056 32.750 31.700 -0.009 0.000 1.226 266 N N 0.000 118.696 118.700 -0.006 0.000 1.763 266 N HA 0.000 4.740 4.740 0.001 0.000 0.220 266 N CA 0.000 53.054 53.050 0.006 0.000 0.885 266 N CB 0.000 38.489 38.487 0.004 0.000 1.341 266 N HN 0.000 nan 8.380 nan 0.000 0.667