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 2o3s_1_A DATA FIRST_RESID 45 DATA SEQUENCE FWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcDITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFD TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLDGSRSK IFDKDSTFGS VGVHNLQPEK VQTLEAWVIH DATA SEQUENCE GGREDSRDLc QDPTIKELES IISKRNIQFS cKNIYRPDKF LQcVKNPEDS DATA SEQUENCE Sc 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 45 F HA 0.000 nan 4.527 nan 0.000 0.279 45 F C 0.000 175.825 175.800 0.042 0.000 0.967 45 F CA 0.000 57.958 58.000 -0.071 0.000 1.383 45 F CB 0.000 39.054 39.000 0.090 0.000 1.145 46 W N 2.331 123.525 121.300 -0.177 0.000 3.278 46 W HA 0.589 5.086 4.660 -0.272 0.000 0.308 46 W C 0.420 176.912 176.519 -0.044 0.000 1.253 46 W CA -0.039 57.274 57.345 -0.052 0.000 1.759 46 W CB 0.129 29.489 29.460 -0.167 0.000 1.093 46 W HN 0.086 nan 8.180 nan 0.000 0.648 47 R N 1.971 122.239 120.500 -0.387 0.000 2.772 47 R HA 0.094 4.270 4.340 -0.273 0.000 0.288 47 R C -0.444 175.687 176.300 -0.281 0.000 1.365 47 R CA -0.340 55.589 56.100 -0.286 0.000 1.023 47 R CB 0.683 30.768 30.300 -0.359 0.000 1.261 47 R HN -0.130 nan 8.270 nan 0.000 0.422 48 Q N 1.278 120.991 119.800 -0.145 0.000 2.317 48 Q HA 0.200 4.377 4.340 -0.273 0.000 0.229 48 Q C 0.644 176.533 176.000 -0.185 0.000 0.984 48 Q CA -0.135 55.589 55.803 -0.132 0.000 0.911 48 Q CB 1.272 29.991 28.738 -0.032 0.000 1.217 48 Q HN 0.595 nan 8.270 nan 0.000 0.501 49 T N 0.060 114.457 114.554 -0.262 0.000 2.708 49 T HA -0.126 4.061 4.350 -0.273 0.000 0.266 49 T C 0.189 174.558 174.700 -0.550 0.000 1.037 49 T CA 1.386 63.175 62.100 -0.517 0.000 1.146 49 T CB -0.071 68.348 68.868 -0.749 0.000 0.865 49 T HN 0.463 nan 8.240 nan 0.000 0.435 50 W N -0.400 120.879 121.300 -0.035 0.000 2.671 50 W HA 0.514 5.015 4.660 -0.265 0.000 0.360 50 W C 1.213 177.721 176.519 -0.017 0.000 1.128 50 W CA -0.953 56.376 57.345 -0.027 0.000 1.184 50 W CB 1.169 30.609 29.460 -0.033 0.000 1.415 50 W HN -0.262 nan 8.180 nan 0.000 0.604 51 S N 0.253 116.126 115.700 0.288 0.000 2.528 51 S HA 0.135 4.441 4.470 -0.273 0.000 0.219 51 S C 0.605 175.277 174.600 0.119 0.000 0.985 51 S CA 0.038 58.332 58.200 0.156 0.000 0.914 51 S CB -0.165 63.109 63.200 0.124 0.000 0.776 51 S HN 0.535 nan 8.310 nan 0.000 0.526 52 G N 2.347 111.218 108.800 0.119 0.000 2.451 52 G HA2 0.512 4.308 3.960 -0.273 0.000 0.303 52 G HA3 0.512 4.308 3.960 -0.273 0.000 0.303 52 G C -3.043 171.892 174.900 0.058 0.000 1.166 52 G CA -1.634 43.502 45.100 0.060 0.000 0.884 52 G HN 0.026 nan 8.290 nan 0.000 0.514 53 P HA 0.125 nan 4.420 nan 0.000 0.265 53 P C 0.827 178.142 177.300 0.025 0.000 1.187 53 P CA 0.169 63.292 63.100 0.039 0.000 0.766 53 P CB 0.649 32.367 31.700 0.029 0.000 0.820 54 G N 1.777 110.608 108.800 0.052 0.000 2.653 54 G HA2 0.206 4.002 3.960 -0.273 0.000 0.265 54 G HA3 0.206 4.002 3.960 -0.273 0.000 0.265 54 G C -0.392 174.513 174.900 0.008 0.000 1.237 54 G CA -0.331 44.795 45.100 0.044 0.000 0.946 54 G HN 0.400 nan 8.290 nan 0.000 0.522 55 T N 0.913 115.434 114.554 -0.055 0.000 2.946 55 T HA 0.217 4.404 4.350 -0.273 0.000 0.311 55 T C 0.844 175.612 174.700 0.114 0.000 1.063 55 T CA 0.312 62.338 62.100 -0.123 0.000 1.139 55 T CB 0.288 68.914 68.868 -0.404 0.000 0.994 55 T HN 0.495 nan 8.240 nan 0.000 0.547 56 T N 4.761 119.386 114.554 0.119 0.000 2.908 56 T HA 0.071 4.257 4.350 -0.273 0.000 0.301 56 T C 0.798 175.712 174.700 0.356 0.000 1.019 56 T CA -0.283 61.957 62.100 0.233 0.000 1.152 56 T CB 0.026 69.054 68.868 0.266 0.000 0.966 56 T HN 0.561 nan 8.240 nan 0.000 0.540 57 K N 2.994 123.549 120.400 0.258 0.000 2.527 57 K HA 0.053 4.210 4.320 -0.273 0.000 0.278 57 K C 0.261 176.957 176.600 0.161 0.000 0.981 57 K CA -0.305 56.081 56.287 0.165 0.000 1.009 57 K CB 0.234 32.761 32.500 0.045 0.000 0.895 57 K HN 0.629 nan 8.250 nan 0.000 0.493 58 R N 0.188 120.749 120.500 0.103 0.000 3.641 58 R HA -0.249 3.927 4.340 -0.273 0.000 0.286 58 R C 0.551 176.913 176.300 0.105 0.000 1.153 58 R CA 0.738 56.875 56.100 0.063 0.000 0.775 58 R CB -2.461 27.832 30.300 -0.011 0.000 1.215 58 R HN 0.758 nan 8.270 nan 0.000 0.474 59 F N 1.876 121.890 119.950 0.106 0.000 2.091 59 F HA -0.124 4.234 4.527 -0.282 0.000 0.299 59 F C -0.649 174.984 175.800 -0.277 0.000 1.103 59 F CA 1.842 59.830 58.000 -0.020 0.000 1.228 59 F CB -0.636 38.416 39.000 0.087 0.000 0.984 59 F HN 0.006 nan 8.300 nan 0.000 0.477 60 P HA -0.150 nan 4.420 nan 0.000 0.216 60 P C 1.190 177.913 177.300 -0.961 0.000 1.153 60 P CA 2.053 64.448 63.100 -1.174 0.000 0.848 60 P CB -0.044 31.261 31.700 -0.659 0.000 0.787 61 E N -1.312 118.586 120.200 -0.504 0.000 2.150 61 E HA -0.093 4.094 4.350 -0.273 0.000 0.193 61 E C 1.913 178.312 176.600 -0.335 0.000 0.985 61 E CA 1.349 57.532 56.400 -0.363 0.000 0.814 61 E CB -0.983 28.593 29.700 -0.206 0.000 0.752 61 E HN 0.197 nan 8.360 nan 0.000 0.466 62 T N 0.113 114.463 114.554 -0.340 0.000 2.737 62 T HA -0.096 4.091 4.350 -0.273 0.000 0.265 62 T C 2.009 176.502 174.700 -0.345 0.000 1.038 62 T CA 1.007 62.946 62.100 -0.269 0.000 1.144 62 T CB -0.188 68.568 68.868 -0.186 0.000 0.866 62 T HN -0.025 nan 8.240 nan 0.000 0.434 63 V N 1.419 120.977 119.914 -0.593 0.000 2.343 63 V HA -0.090 3.866 4.120 -0.273 0.000 0.247 63 V C 2.379 178.287 176.094 -0.310 0.000 1.051 63 V CA 1.212 63.192 62.300 -0.534 0.000 1.036 63 V CB -0.586 30.720 31.823 -0.862 0.000 0.654 63 V HN 0.309 nan 8.190 nan 0.000 0.451 64 L N 0.600 121.588 121.223 -0.391 0.000 2.056 64 L HA -0.060 4.116 4.340 -0.273 0.000 0.207 64 L C 2.436 179.239 176.870 -0.111 0.000 1.078 64 L CA 2.286 56.992 54.840 -0.223 0.000 0.749 64 L CB -0.740 41.141 42.059 -0.297 0.000 0.901 64 L HN 0.227 nan 8.230 nan 0.000 0.433 65 A N -0.743 122.003 122.820 -0.123 0.000 1.930 65 A HA -0.168 3.988 4.320 -0.273 0.000 0.217 65 A C 2.398 180.002 177.584 0.035 0.000 1.175 65 A CA 1.443 53.454 52.037 -0.043 0.000 0.627 65 A CB -0.483 18.483 19.000 -0.056 0.000 0.815 65 A HN 0.457 nan 8.150 nan 0.000 0.443 66 R N -1.231 119.288 120.500 0.032 0.000 2.081 66 R HA -0.142 4.034 4.340 -0.273 0.000 0.235 66 R C 2.361 178.837 176.300 0.293 0.000 1.131 66 R CA 1.385 57.604 56.100 0.198 0.000 0.960 66 R CB -0.846 29.500 30.300 0.077 0.000 0.856 66 R HN 0.660 nan 8.270 nan 0.000 0.436 67 c N 0.392 119.087 118.600 0.158 0.000 2.432 67 c HA -0.090 4.317 4.570 -0.273 0.000 0.277 67 c C 2.621 176.801 174.090 0.151 0.000 1.249 67 c CA 0.782 57.202 56.329 0.152 0.000 1.725 67 c CB -0.770 41.794 42.510 0.090 0.000 2.028 67 c HN 0.296 nan 8.230 nan 0.000 0.477 68 V N 1.397 121.370 119.914 0.099 0.000 2.282 68 V HA -0.273 3.684 4.120 -0.273 0.000 0.249 68 V C 2.553 178.705 176.094 0.096 0.000 1.057 68 V CA 2.592 64.938 62.300 0.077 0.000 1.032 68 V CB -0.926 30.921 31.823 0.040 0.000 0.645 68 V HN 0.669 nan 8.190 nan 0.000 0.447 69 K N -0.779 119.697 120.400 0.127 0.000 2.026 69 K HA -0.251 3.906 4.320 -0.273 0.000 0.208 69 K C 2.254 178.909 176.600 0.092 0.000 1.048 69 K CA 2.021 58.378 56.287 0.116 0.000 0.929 69 K CB -0.478 32.128 32.500 0.176 0.000 0.713 69 K HN 0.502 nan 8.250 nan 0.000 0.439 70 Y N 1.535 121.845 120.300 0.018 0.000 2.181 70 Y HA -0.254 4.135 4.550 -0.269 0.000 0.288 70 Y C 2.363 178.303 175.900 0.067 0.000 1.146 70 Y CA 2.450 60.514 58.100 -0.060 0.000 1.164 70 Y CB -0.417 37.957 38.460 -0.144 0.000 0.982 70 Y HN 0.356 nan 8.280 nan 0.000 0.515 71 T N -2.740 111.961 114.554 0.246 0.000 2.995 71 T HA -0.117 4.069 4.350 -0.273 0.000 0.269 71 T C 1.490 176.224 174.700 0.057 0.000 1.091 71 T CA 1.424 63.622 62.100 0.164 0.000 1.128 71 T CB -0.315 68.629 68.868 0.127 0.000 0.891 71 T HN 0.480 nan 8.240 nan 0.000 0.492 72 E N 0.719 120.931 120.200 0.019 0.000 2.107 72 E HA 0.072 4.259 4.350 -0.273 0.000 0.191 72 E C 2.033 178.578 176.600 -0.091 0.000 0.982 72 E CA 0.972 57.359 56.400 -0.023 0.000 0.809 72 E CB -0.167 29.523 29.700 -0.017 0.000 0.756 72 E HN 0.561 nan 8.360 nan 0.000 0.459 73 I N -0.112 120.348 120.570 -0.183 0.000 2.400 73 I HA -0.116 3.890 4.170 -0.273 0.000 0.248 73 I C 0.382 176.209 176.117 -0.482 0.000 1.109 73 I CA 0.589 61.669 61.300 -0.368 0.000 1.425 73 I CB 0.019 37.680 38.000 -0.565 0.000 1.094 73 I HN 0.006 nan 8.210 nan 0.000 0.425 74 H N 2.148 121.053 119.070 -0.275 0.000 2.690 74 H HA 0.144 4.541 4.556 -0.266 0.000 0.289 74 H C -1.655 173.638 175.328 -0.058 0.000 1.089 74 H CA -1.802 54.119 56.048 -0.211 0.000 1.299 74 H CB 0.485 30.021 29.762 -0.377 0.000 1.405 74 H HN 0.007 nan 8.280 nan 0.000 0.463 75 P HA -0.191 nan 4.420 nan 0.000 0.221 75 P C 1.263 178.630 177.300 0.111 0.000 1.150 75 P CA 0.948 64.085 63.100 0.062 0.000 0.800 75 P CB 0.517 32.235 31.700 0.030 0.000 0.787 76 E N -0.311 119.966 120.200 0.129 0.000 2.265 76 E HA -0.124 4.062 4.350 -0.273 0.000 0.196 76 E C 1.133 177.869 176.600 0.227 0.000 0.996 76 E CA 1.060 57.548 56.400 0.146 0.000 0.832 76 E CB -0.568 29.203 29.700 0.119 0.000 0.756 76 E HN 0.205 nan 8.360 nan 0.000 0.491 77 M N 1.297 121.031 119.600 0.224 0.000 2.404 77 M HA 0.165 4.481 4.480 -0.273 0.000 0.271 77 M C 1.614 177.993 176.300 0.133 0.000 1.128 77 M CA 0.137 55.551 55.300 0.190 0.000 0.982 77 M CB -0.079 32.666 32.600 0.242 0.000 1.445 77 M HN 0.167 nan 8.290 nan 0.000 0.495 78 R N 0.572 121.187 120.500 0.191 0.000 2.328 78 R HA -0.092 4.085 4.340 -0.273 0.000 0.207 78 R C 1.355 177.738 176.300 0.137 0.000 1.056 78 R CA 1.295 57.473 56.100 0.131 0.000 1.016 78 R CB -0.683 29.678 30.300 0.102 0.000 0.872 78 R HN 0.470 nan 8.270 nan 0.000 0.471 79 H N -1.017 118.086 119.070 0.056 0.000 2.740 79 H HA 0.234 4.626 4.556 -0.272 0.000 0.265 79 H C 0.206 175.564 175.328 0.051 0.000 0.978 79 H CA -0.428 55.647 56.048 0.046 0.000 1.198 79 H CB -0.322 29.462 29.762 0.038 0.000 1.467 79 H HN -0.077 nan 8.280 nan 0.000 0.511 80 V N 2.931 122.483 119.914 -0.604 0.000 2.814 80 V HA -0.106 3.851 4.120 -0.273 0.000 0.307 80 V C 0.712 176.734 176.094 -0.120 0.000 1.089 80 V CA 0.641 62.710 62.300 -0.385 0.000 1.212 80 V CB 0.900 32.573 31.823 -0.251 0.000 0.912 80 V HN 0.422 nan 8.190 nan 0.000 0.497 81 D N 3.502 123.870 120.400 -0.055 0.000 2.396 81 D HA 0.147 4.624 4.640 -0.273 0.000 0.225 81 D C 0.737 177.053 176.300 0.026 0.000 1.121 81 D CA -0.349 53.653 54.000 0.004 0.000 0.853 81 D CB 1.315 42.128 40.800 0.022 0.000 1.043 81 D HN 0.640 nan 8.370 nan 0.000 0.500 82 c N 2.894 121.517 118.600 0.037 0.000 2.435 82 c HA -0.126 4.281 4.570 -0.273 0.000 0.279 82 c C 2.462 176.615 174.090 0.105 0.000 1.321 82 c CA 0.357 56.725 56.329 0.065 0.000 1.752 82 c CB -0.597 41.946 42.510 0.054 0.000 1.959 82 c HN 0.693 nan 8.230 nan 0.000 0.500 83 Q N 1.501 121.356 119.800 0.092 0.000 2.096 83 Q HA -0.150 4.026 4.340 -0.273 0.000 0.204 83 Q C 2.232 178.314 176.000 0.136 0.000 0.982 83 Q CA 2.301 58.182 55.803 0.130 0.000 0.850 83 Q CB -0.427 28.366 28.738 0.091 0.000 0.901 83 Q HN 0.586 nan 8.270 nan 0.000 0.422 84 S N -0.999 114.752 115.700 0.084 0.000 2.382 84 S HA -0.108 4.198 4.470 -0.273 0.000 0.228 84 S C 1.866 176.506 174.600 0.066 0.000 1.027 84 S CA 1.114 59.348 58.200 0.057 0.000 0.991 84 S CB -0.322 62.900 63.200 0.037 0.000 0.823 84 S HN 0.275 nan 8.310 nan 0.000 0.469 85 V N 1.370 121.342 119.914 0.095 0.000 2.261 85 V HA -0.201 3.755 4.120 -0.273 0.000 0.246 85 V C 1.934 178.150 176.094 0.203 0.000 1.047 85 V CA 1.730 64.105 62.300 0.124 0.000 1.015 85 V CB -0.731 31.165 31.823 0.121 0.000 0.642 85 V HN 0.735 nan 8.190 nan 0.000 0.446 86 W N 1.269 122.597 121.300 0.048 0.000 2.335 86 W HA -0.240 4.252 4.660 -0.279 0.000 0.311 86 W C 2.135 178.689 176.519 0.058 0.000 1.213 86 W CA 2.039 59.403 57.345 0.031 0.000 1.274 86 W CB -0.266 29.166 29.460 -0.047 0.000 1.148 86 W HN 0.351 nan 8.180 nan 0.000 0.498 87 D N 0.614 120.913 120.400 -0.168 0.000 2.149 87 D HA -0.168 4.309 4.640 -0.273 0.000 0.198 87 D C 2.322 178.467 176.300 -0.259 0.000 0.990 87 D CA 2.086 55.911 54.000 -0.291 0.000 0.839 87 D CB -0.790 39.951 40.800 -0.098 0.000 0.948 87 D HN 0.219 nan 8.370 nan 0.000 0.460 88 A N -0.003 122.747 122.820 -0.116 0.000 1.968 88 A HA -0.125 4.031 4.320 -0.273 0.000 0.217 88 A C 2.006 179.568 177.584 -0.037 0.000 1.169 88 A CA 0.627 52.623 52.037 -0.068 0.000 0.638 88 A CB -0.675 18.317 19.000 -0.013 0.000 0.812 88 A HN 0.162 nan 8.150 nan 0.000 0.446 89 F N 0.719 120.557 119.950 -0.186 0.000 2.113 89 F HA -0.046 4.316 4.527 -0.275 0.000 0.297 89 F C 2.157 177.827 175.800 -0.217 0.000 1.103 89 F CA 1.760 59.702 58.000 -0.097 0.000 1.248 89 F CB -0.399 38.552 39.000 -0.082 0.000 0.999 89 F HN 0.229 nan 8.300 nan 0.000 0.475 90 K N -0.208 119.905 120.400 -0.478 0.000 2.057 90 K HA -0.110 4.046 4.320 -0.273 0.000 0.207 90 K C 2.287 178.536 176.600 -0.586 0.000 1.049 90 K CA 1.393 57.190 56.287 -0.817 0.000 0.931 90 K CB -0.810 30.948 32.500 -1.237 0.000 0.714 90 K HN 0.366 nan 8.250 nan 0.000 0.440 91 G N 0.244 108.824 108.800 -0.367 0.000 2.462 91 G HA2 -0.248 3.548 3.960 -0.273 0.000 0.220 91 G HA3 -0.248 3.548 3.960 -0.273 0.000 0.220 91 G C 1.487 176.261 174.900 -0.209 0.000 1.121 91 G CA 0.841 45.787 45.100 -0.257 0.000 0.758 91 G HN 0.433 nan 8.290 nan 0.000 0.559 92 A N 0.411 123.130 122.820 -0.168 0.000 2.015 92 A HA 0.204 4.360 4.320 -0.273 0.000 0.219 92 A C 1.944 179.478 177.584 -0.083 0.000 1.163 92 A CA 1.657 53.546 52.037 -0.247 0.000 0.646 92 A CB -0.326 18.318 19.000 -0.594 0.000 0.806 92 A HN 0.904 nan 8.150 nan 0.000 0.448 93 F N -3.133 116.771 119.950 -0.077 0.000 2.876 93 F HA 0.480 4.848 4.527 -0.266 0.000 0.344 93 F C 0.063 175.884 175.800 0.035 0.000 1.029 93 F CA -1.135 56.880 58.000 0.025 0.000 1.154 93 F CB 0.264 39.378 39.000 0.190 0.000 1.040 93 F HN -0.181 nan 8.300 nan 0.000 0.576 94 I N 2.600 122.763 120.570 -0.679 0.000 2.648 94 I HA 0.036 4.043 4.170 -0.273 0.000 0.284 94 I C 1.156 177.172 176.117 -0.169 0.000 1.153 94 I CA 0.547 61.583 61.300 -0.442 0.000 1.426 94 I CB 0.339 38.041 38.000 -0.496 0.000 1.381 94 I HN 0.515 nan 8.210 nan 0.000 0.571 95 S N 2.865 118.517 115.700 -0.079 0.000 3.380 95 S HA -0.195 4.112 4.470 -0.273 0.000 0.300 95 S C 0.252 174.893 174.600 0.068 0.000 1.255 95 S CA 1.017 59.191 58.200 -0.044 0.000 0.963 95 S CB -1.060 62.085 63.200 -0.093 0.000 1.106 95 S HN 0.686 nan 8.310 nan 0.000 0.629 96 K N 0.910 121.396 120.400 0.143 0.000 2.259 96 K HA 0.376 4.533 4.320 -0.273 0.000 0.249 96 K C -0.103 176.684 176.600 0.312 0.000 0.942 96 K CA -0.877 55.565 56.287 0.259 0.000 0.816 96 K CB 0.905 33.498 32.500 0.154 0.000 1.155 96 K HN 0.249 nan 8.250 nan 0.000 0.428 97 H N 4.668 123.886 119.070 0.248 0.000 2.886 97 H HA 0.032 4.423 4.556 -0.274 0.000 0.329 97 H C -1.821 173.548 175.328 0.068 0.000 1.044 97 H CA -1.194 54.943 56.048 0.147 0.000 1.456 97 H CB 1.144 30.878 29.762 -0.047 0.000 1.464 97 H HN 0.360 nan 8.280 nan 0.000 0.573 98 P HA 0.023 nan 4.420 nan 0.000 0.249 98 P C 0.334 177.564 177.300 -0.118 0.000 1.241 98 P CA 0.263 63.308 63.100 -0.092 0.000 0.781 98 P CB -0.179 31.356 31.700 -0.275 0.000 1.088 99 c N -0.654 118.055 118.600 0.181 0.000 2.881 99 c HA 0.293 4.699 4.570 -0.273 0.000 0.290 99 c C 1.026 175.129 174.090 0.022 0.000 1.362 99 c CA 0.063 56.418 56.329 0.042 0.000 1.757 99 c CB -1.402 41.131 42.510 0.038 0.000 2.265 99 c HN 0.163 nan 8.230 nan 0.000 0.600 100 D N 0.547 120.986 120.400 0.065 0.000 2.760 100 D HA 0.227 4.703 4.640 -0.273 0.000 0.314 100 D C 0.029 176.349 176.300 0.033 0.000 1.464 100 D CA 0.049 54.051 54.000 0.003 0.000 0.797 100 D CB 0.041 40.809 40.800 -0.054 0.000 1.149 100 D HN 0.085 nan 8.370 nan 0.000 0.455 101 I N 1.430 122.031 120.570 0.052 0.000 2.440 101 I HA 0.309 4.315 4.170 -0.273 0.000 0.294 101 I C 1.120 177.283 176.117 0.076 0.000 0.995 101 I CA -0.287 61.057 61.300 0.073 0.000 1.306 101 I CB 1.062 39.136 38.000 0.123 0.000 1.407 101 I HN 0.063 nan 8.210 nan 0.000 0.501 102 T N 0.644 115.239 114.554 0.069 0.000 2.930 102 T HA 0.418 4.605 4.350 -0.273 0.000 0.290 102 T C 0.751 175.528 174.700 0.128 0.000 1.052 102 T CA -0.720 61.426 62.100 0.078 0.000 1.017 102 T CB 2.054 70.945 68.868 0.040 0.000 1.137 102 T HN 0.558 nan 8.240 nan 0.000 0.511 103 E N 0.224 120.496 120.200 0.122 0.000 2.153 103 E HA -0.157 4.029 4.350 -0.273 0.000 0.194 103 E C 1.661 178.332 176.600 0.118 0.000 0.988 103 E CA 1.210 57.698 56.400 0.146 0.000 0.811 103 E CB -0.039 29.710 29.700 0.081 0.000 0.746 103 E HN 0.721 nan 8.360 nan 0.000 0.466 104 E N 0.883 121.121 120.200 0.063 0.000 2.153 104 E HA -0.174 4.012 4.350 -0.273 0.000 0.194 104 E C 1.568 178.174 176.600 0.009 0.000 0.988 104 E CA 0.958 57.377 56.400 0.033 0.000 0.811 104 E CB 0.000 29.710 29.700 0.016 0.000 0.746 104 E HN 0.188 nan 8.360 nan 0.000 0.466 105 D N -0.490 119.897 120.400 -0.022 0.000 2.178 105 D HA -0.154 4.322 4.640 -0.273 0.000 0.201 105 D C 1.086 177.256 176.300 -0.216 0.000 0.980 105 D CA 1.058 54.977 54.000 -0.135 0.000 0.842 105 D CB -0.064 40.611 40.800 -0.209 0.000 0.948 105 D HN 0.366 nan 8.370 nan 0.000 0.472 106 Y N 0.582 120.901 120.300 0.032 0.000 2.490 106 Y HA 0.028 4.431 4.550 -0.244 0.000 0.281 106 Y C 2.356 178.235 175.900 -0.034 0.000 1.174 106 Y CA -0.068 58.032 58.100 0.001 0.000 1.295 106 Y CB 0.360 38.818 38.460 -0.002 0.000 1.062 106 Y HN -0.169 nan 8.280 nan 0.000 0.522 107 Q N 0.414 120.261 119.800 0.080 0.000 2.084 107 Q HA -0.134 4.043 4.340 -0.273 0.000 0.202 107 Q C -0.615 175.399 176.000 0.023 0.000 0.978 107 Q CA 1.509 57.337 55.803 0.041 0.000 0.844 107 Q CB -1.532 27.221 28.738 0.024 0.000 0.898 107 Q HN 0.392 nan 8.270 nan 0.000 0.426 108 P HA -0.156 nan 4.420 nan 0.000 0.215 108 P C 1.577 178.881 177.300 0.008 0.000 1.153 108 P CA 0.854 63.954 63.100 0.000 0.000 0.853 108 P CB -0.143 31.547 31.700 -0.018 0.000 0.788 109 L N -1.540 119.694 121.223 0.018 0.000 1.994 109 L HA -0.147 4.029 4.340 -0.273 0.000 0.208 109 L C 2.190 179.059 176.870 -0.001 0.000 1.071 109 L CA 2.090 56.938 54.840 0.013 0.000 0.745 109 L CB -1.247 40.820 42.059 0.013 0.000 0.892 109 L HN -0.134 nan 8.230 nan 0.000 0.431 110 M N -0.432 119.170 119.600 0.003 0.000 2.106 110 M HA -0.267 4.049 4.480 -0.273 0.000 0.259 110 M C 2.246 178.542 176.300 -0.008 0.000 1.068 110 M CA 1.755 57.043 55.300 -0.021 0.000 1.100 110 M CB -1.252 31.337 32.600 -0.019 0.000 1.351 110 M HN 0.299 nan 8.290 nan 0.000 0.404 111 K N 0.094 120.496 120.400 0.004 0.000 2.026 111 K HA -0.085 4.072 4.320 -0.273 0.000 0.208 111 K C 2.098 178.706 176.600 0.014 0.000 1.048 111 K CA 1.108 57.401 56.287 0.010 0.000 0.929 111 K CB -0.328 32.179 32.500 0.012 0.000 0.713 111 K HN 0.306 nan 8.250 nan 0.000 0.439 112 L N -0.111 121.118 121.223 0.011 0.000 2.131 112 L HA -0.097 4.079 4.340 -0.273 0.000 0.210 112 L C 2.183 179.053 176.870 0.001 0.000 1.092 112 L CA 1.150 55.997 54.840 0.011 0.000 0.759 112 L CB -0.409 41.657 42.059 0.012 0.000 0.903 112 L HN 0.295 nan 8.230 nan 0.000 0.435 113 G N -1.165 107.631 108.800 -0.008 0.000 3.088 113 G HA2 -0.017 3.779 3.960 -0.273 0.000 0.212 113 G HA3 -0.017 3.779 3.960 -0.273 0.000 0.212 113 G C 0.533 175.426 174.900 -0.011 0.000 1.173 113 G CA -0.199 44.887 45.100 -0.023 0.000 0.779 113 G HN 0.146 nan 8.290 nan 0.000 0.540 114 T N 0.809 115.368 114.554 0.009 0.000 2.819 114 T HA 0.161 4.347 4.350 -0.273 0.000 0.282 114 T C -0.079 174.642 174.700 0.036 0.000 1.013 114 T CA 0.941 63.054 62.100 0.023 0.000 1.159 114 T CB 0.557 69.445 68.868 0.034 0.000 1.007 114 T HN 0.483 nan 8.240 nan 0.000 0.514 115 Q N 2.032 121.853 119.800 0.034 0.000 2.378 115 Q HA 0.348 4.525 4.340 -0.273 0.000 0.262 115 Q C -0.887 175.132 176.000 0.032 0.000 0.978 115 Q CA -0.758 55.071 55.803 0.043 0.000 0.918 115 Q CB 1.453 30.215 28.738 0.040 0.000 1.415 115 Q HN 0.755 nan 8.270 nan 0.000 0.409 116 T N -0.257 114.308 114.554 0.018 0.000 2.882 116 T HA 0.655 4.841 4.350 -0.273 0.000 0.287 116 T C -0.122 174.546 174.700 -0.053 0.000 0.992 116 T CA -0.576 61.516 62.100 -0.014 0.000 1.076 116 T CB 1.546 70.401 68.868 -0.021 0.000 0.961 116 T HN 0.470 nan 8.240 nan 0.000 0.490 117 V N 1.605 121.462 119.914 -0.094 0.000 2.735 117 V HA 0.658 4.615 4.120 -0.273 0.000 0.310 117 V C -2.921 173.018 176.094 -0.258 0.000 1.061 117 V CA -2.639 59.522 62.300 -0.232 0.000 0.913 117 V CB 1.464 33.196 31.823 -0.151 0.000 1.005 117 V HN 0.804 nan 8.190 nan 0.000 0.428 118 P HA 0.106 nan 4.420 nan 0.000 0.257 118 P C 1.041 178.267 177.300 -0.122 0.000 1.189 118 P CA 0.375 63.352 63.100 -0.206 0.000 0.780 118 P CB 0.061 31.641 31.700 -0.200 0.000 0.772 119 c N 1.651 120.200 118.600 -0.084 0.000 2.432 119 c HA -0.071 4.336 4.570 -0.273 0.000 0.282 119 c C 1.556 175.622 174.090 -0.041 0.000 1.388 119 c CA 0.608 56.888 56.329 -0.081 0.000 1.777 119 c CB -1.354 41.115 42.510 -0.068 0.000 1.882 119 c HN 0.555 nan 8.230 nan 0.000 0.520 120 N N 0.554 119.258 118.700 0.006 0.000 2.270 120 N HA 0.043 4.620 4.740 -0.273 0.000 0.198 120 N C 0.496 176.071 175.510 0.108 0.000 1.117 120 N CA 0.135 53.212 53.050 0.044 0.000 0.845 120 N CB -0.505 38.012 38.487 0.050 0.000 0.980 120 N HN 0.645 nan 8.380 nan 0.000 0.486 121 K N 0.637 121.121 120.400 0.140 0.000 2.758 121 K HA 0.377 4.534 4.320 -0.273 0.000 0.208 121 K C -0.388 176.397 176.600 0.309 0.000 1.091 121 K CA -0.238 56.208 56.287 0.264 0.000 1.059 121 K CB 0.891 33.631 32.500 0.400 0.000 0.801 121 K HN 0.097 nan 8.250 nan 0.000 0.470 122 I N 1.936 122.611 120.570 0.175 0.000 2.365 122 I HA 0.156 4.163 4.170 -0.273 0.000 0.291 122 I C -0.620 175.620 176.117 0.205 0.000 1.004 122 I CA -1.005 60.386 61.300 0.152 0.000 1.311 122 I CB 1.021 38.933 38.000 -0.146 0.000 1.401 122 I HN 0.003 nan 8.210 nan 0.000 0.491 123 L N 8.265 129.677 121.223 0.316 0.000 2.294 123 L HA 0.487 4.663 4.340 -0.273 0.000 0.283 123 L C -0.623 176.464 176.870 0.363 0.000 1.015 123 L CA -0.132 54.869 54.840 0.268 0.000 0.831 123 L CB 0.763 42.999 42.059 0.294 0.000 1.217 123 L HN 0.407 nan 8.230 nan 0.000 0.420 124 L N 5.106 126.457 121.223 0.213 0.000 2.453 124 L HA 0.489 4.666 4.340 -0.273 0.000 0.261 124 L C -0.483 176.451 176.870 0.107 0.000 1.179 124 L CA -0.399 54.522 54.840 0.134 0.000 0.813 124 L CB 0.722 42.808 42.059 0.044 0.000 1.110 124 L HN 0.729 nan 8.230 nan 0.000 0.466 125 W N 0.612 121.860 121.300 -0.087 0.000 3.363 125 W HA 0.565 5.214 4.660 -0.018 0.000 0.306 125 W C -1.792 174.640 176.519 -0.145 0.000 1.253 125 W CA -0.845 56.414 57.345 -0.143 0.000 1.195 125 W CB 1.384 30.810 29.460 -0.056 0.000 1.366 125 W HN 0.429 nan 8.180 nan 0.000 0.551 126 S N 2.074 117.860 115.700 0.144 0.000 2.594 126 S HA 0.534 4.840 4.470 -0.273 0.000 0.296 126 S C 0.174 174.919 174.600 0.241 0.000 1.124 126 S CA -0.347 57.897 58.200 0.073 0.000 1.011 126 S CB 0.916 64.118 63.200 0.004 0.000 1.016 126 S HN 0.640 nan 8.310 nan 0.000 0.485 127 R N 1.419 122.100 120.500 0.302 0.000 3.875 127 R HA -0.179 3.997 4.340 -0.273 0.000 0.321 127 R C -0.304 176.084 176.300 0.146 0.000 1.196 127 R CA 1.213 57.435 56.100 0.203 0.000 0.868 127 R CB -1.948 28.395 30.300 0.072 0.000 1.333 127 R HN 0.572 nan 8.270 nan 0.000 0.522 128 I N -0.697 119.970 120.570 0.161 0.000 2.860 128 I HA 0.137 4.144 4.170 -0.273 0.000 0.331 128 I C 1.139 176.934 176.117 -0.538 0.000 1.447 128 I CA -0.383 60.854 61.300 -0.104 0.000 0.847 128 I CB 0.309 38.297 38.000 -0.020 0.000 1.938 128 I HN 0.125 nan 8.210 nan 0.000 0.564 129 K N 0.594 120.462 120.400 -0.886 0.000 2.063 129 K HA -0.190 3.966 4.320 -0.273 0.000 0.208 129 K C 1.382 177.397 176.600 -0.975 0.000 1.048 129 K CA 1.881 57.204 56.287 -1.608 0.000 0.928 129 K CB 0.062 31.897 32.500 -1.109 0.000 0.713 129 K HN 0.468 nan 8.250 nan 0.000 0.442 130 D N 0.700 120.799 120.400 -0.501 0.000 2.097 130 D HA -0.166 4.310 4.640 -0.273 0.000 0.195 130 D C 1.988 178.182 176.300 -0.176 0.000 0.989 130 D CA 0.942 54.780 54.000 -0.271 0.000 0.827 130 D CB -0.018 40.695 40.800 -0.144 0.000 0.966 130 D HN 0.163 nan 8.370 nan 0.000 0.456 131 L N 0.882 122.015 121.223 -0.149 0.000 2.083 131 L HA -0.067 4.110 4.340 -0.273 0.000 0.209 131 L C 2.235 179.129 176.870 0.039 0.000 1.083 131 L CA 1.847 56.679 54.840 -0.013 0.000 0.752 131 L CB -0.692 41.383 42.059 0.026 0.000 0.899 131 L HN -0.039 nan 8.230 nan 0.000 0.433 132 A N -1.331 121.405 122.820 -0.140 0.000 1.908 132 A HA -0.261 3.895 4.320 -0.273 0.000 0.218 132 A C 2.148 179.828 177.584 0.161 0.000 1.181 132 A CA 1.941 53.963 52.037 -0.025 0.000 0.627 132 A CB -0.899 17.850 19.000 -0.418 0.000 0.818 132 A HN 0.621 nan 8.150 nan 0.000 0.445 133 H N -0.347 118.652 119.070 -0.120 0.000 2.363 133 H HA -0.033 4.342 4.556 -0.302 0.000 0.301 133 H C 2.245 177.575 175.328 0.004 0.000 1.074 133 H CA 1.590 57.613 56.048 -0.042 0.000 1.354 133 H CB -0.479 29.242 29.762 -0.068 0.000 1.397 133 H HN 0.671 nan 8.280 nan 0.000 0.516 134 Q N -0.536 119.351 119.800 0.144 0.000 2.124 134 Q HA -0.135 4.041 4.340 -0.273 0.000 0.202 134 Q C 2.071 178.135 176.000 0.107 0.000 0.977 134 Q CA 1.418 57.279 55.803 0.096 0.000 0.850 134 Q CB -0.251 28.533 28.738 0.076 0.000 0.901 134 Q HN 0.449 nan 8.270 nan 0.000 0.429 135 F N 1.506 121.485 119.950 0.048 0.000 2.075 135 F HA -0.243 4.115 4.527 -0.282 0.000 0.297 135 F C 2.482 178.292 175.800 0.017 0.000 1.113 135 F CA 1.751 59.779 58.000 0.046 0.000 1.218 135 F CB -0.320 38.802 39.000 0.203 0.000 0.984 135 F HN 0.087 nan 8.300 nan 0.000 0.472 136 T N -1.933 112.473 114.554 -0.246 0.000 2.915 136 T HA -0.205 3.981 4.350 -0.273 0.000 0.269 136 T C 1.757 176.267 174.700 -0.316 0.000 1.071 136 T CA 1.310 63.150 62.100 -0.434 0.000 1.132 136 T CB -0.618 68.130 68.868 -0.200 0.000 0.878 136 T HN 0.502 nan 8.240 nan 0.000 0.479 137 Q N 0.507 120.205 119.800 -0.171 0.000 2.291 137 Q HA -0.019 4.157 4.340 -0.273 0.000 0.206 137 Q C 2.082 177.997 176.000 -0.142 0.000 0.976 137 Q CA 0.812 56.541 55.803 -0.124 0.000 0.875 137 Q CB -0.357 28.349 28.738 -0.052 0.000 0.927 137 Q HN 0.515 nan 8.270 nan 0.000 0.450 138 V N 0.907 120.710 119.914 -0.185 0.000 2.261 138 V HA -0.242 3.714 4.120 -0.273 0.000 0.246 138 V C 1.617 177.619 176.094 -0.153 0.000 1.047 138 V CA 2.282 64.489 62.300 -0.155 0.000 1.015 138 V CB -0.341 31.386 31.823 -0.160 0.000 0.642 138 V HN 0.674 nan 8.190 nan 0.000 0.446 139 Q N -1.503 118.172 119.800 -0.207 0.000 1.950 139 Q HA 0.260 4.436 4.340 -0.273 0.000 0.207 139 Q C 0.035 175.914 176.000 -0.202 0.000 0.813 139 Q CA -0.388 55.317 55.803 -0.164 0.000 0.989 139 Q CB 0.291 28.956 28.738 -0.122 0.000 1.241 139 Q HN 0.528 nan 8.270 nan 0.000 0.418 140 R N 0.922 121.246 120.500 -0.294 0.000 3.422 140 R HA -0.170 4.007 4.340 -0.273 0.000 0.267 140 R C -0.240 175.817 176.300 -0.405 0.000 1.074 140 R CA 0.873 56.733 56.100 -0.400 0.000 0.718 140 R CB -1.678 28.446 30.300 -0.294 0.000 1.157 140 R HN 0.383 nan 8.270 nan 0.000 0.440 141 D N -0.018 120.149 120.400 -0.390 0.000 2.178 141 D HA -0.051 4.425 4.640 -0.273 0.000 0.202 141 D C 0.940 177.156 176.300 -0.141 0.000 0.974 141 D CA 1.501 55.371 54.000 -0.216 0.000 0.841 141 D CB 0.194 40.892 40.800 -0.170 0.000 0.953 141 D HN 0.403 nan 8.370 nan 0.000 0.478 142 M N -1.414 118.016 119.600 -0.283 0.000 2.716 142 M HA 0.400 4.716 4.480 -0.273 0.000 0.278 142 M C -1.423 174.669 176.300 -0.346 0.000 1.281 142 M CA -0.719 54.541 55.300 -0.068 0.000 0.814 142 M CB 2.633 35.352 32.600 0.198 0.000 1.719 142 M HN -0.343 nan 8.290 nan 0.000 0.457 143 F N 0.074 120.142 119.950 0.197 0.000 2.539 143 F HA 0.556 4.911 4.527 -0.286 0.000 0.318 143 F C 0.403 176.448 175.800 0.408 0.000 1.135 143 F CA -0.645 57.508 58.000 0.254 0.000 0.915 143 F CB 2.085 41.238 39.000 0.255 0.000 1.176 143 F HN 0.537 nan 8.300 nan 0.000 0.440 144 T N -0.452 114.392 114.554 0.482 0.000 2.910 144 T HA 0.329 4.516 4.350 -0.273 0.000 0.279 144 T C 0.730 175.504 174.700 0.123 0.000 0.989 144 T CA -0.713 61.677 62.100 0.483 0.000 0.968 144 T CB 1.117 70.329 68.868 0.574 0.000 1.135 144 T HN 0.522 nan 8.240 nan 0.000 0.562 145 L N 0.362 121.430 121.223 -0.258 0.000 2.191 145 L HA 0.106 4.282 4.340 -0.273 0.000 0.212 145 L C 2.068 178.899 176.870 -0.064 0.000 1.103 145 L CA 1.825 56.259 54.840 -0.676 0.000 0.769 145 L CB -1.189 40.551 42.059 -0.532 0.000 0.908 145 L HN 0.750 nan 8.230 nan 0.000 0.438 146 E N -0.598 119.718 120.200 0.194 0.000 2.481 146 E HA -0.075 4.111 4.350 -0.273 0.000 0.195 146 E C 1.364 178.107 176.600 0.238 0.000 1.047 146 E CA 0.479 57.042 56.400 0.271 0.000 0.867 146 E CB -0.169 29.715 29.700 0.307 0.000 0.858 146 E HN 0.484 nan 8.360 nan 0.000 0.513 147 D N 0.364 120.884 120.400 0.199 0.000 2.355 147 D HA -0.039 4.438 4.640 -0.273 0.000 0.218 147 D C 0.519 176.977 176.300 0.263 0.000 1.004 147 D CA 0.600 54.754 54.000 0.258 0.000 0.880 147 D CB 0.084 41.081 40.800 0.330 0.000 0.911 147 D HN 0.236 nan 8.370 nan 0.000 0.528 148 T N -1.670 112.970 114.554 0.144 0.000 2.934 148 T HA 0.210 4.396 4.350 -0.273 0.000 0.283 148 T C 1.307 175.834 174.700 -0.288 0.000 1.005 148 T CA -0.858 61.252 62.100 0.017 0.000 1.041 148 T CB 2.092 70.963 68.868 0.005 0.000 1.042 148 T HN -0.190 nan 8.240 nan 0.000 0.505 149 L N 1.643 122.467 121.223 -0.665 0.000 1.990 149 L HA -0.031 4.146 4.340 -0.273 0.000 0.213 149 L C 2.249 178.934 176.870 -0.309 0.000 1.072 149 L CA 1.725 55.982 54.840 -0.973 0.000 0.755 149 L CB -1.169 40.507 42.059 -0.638 0.000 0.889 149 L HN 0.833 nan 8.230 nan 0.000 0.432 150 L N -0.918 120.223 121.223 -0.137 0.000 2.056 150 L HA -0.076 4.101 4.340 -0.273 0.000 0.207 150 L C 2.574 179.538 176.870 0.156 0.000 1.078 150 L CA 1.159 56.010 54.840 0.019 0.000 0.749 150 L CB -1.501 40.545 42.059 -0.023 0.000 0.901 150 L HN 0.469 nan 8.230 nan 0.000 0.433 151 G N -0.943 107.949 108.800 0.153 0.000 2.422 151 G HA2 -0.341 3.456 3.960 -0.273 0.000 0.218 151 G HA3 -0.341 3.456 3.960 -0.273 0.000 0.218 151 G C 1.530 176.676 174.900 0.409 0.000 1.146 151 G CA 0.686 46.010 45.100 0.374 0.000 0.769 151 G HN 0.354 nan 8.290 nan 0.000 0.547 152 Y N 1.046 121.426 120.300 0.133 0.000 2.200 152 Y HA -0.008 4.372 4.550 -0.283 0.000 0.290 152 Y C 2.599 178.581 175.900 0.137 0.000 1.137 152 Y CA 1.192 59.380 58.100 0.147 0.000 1.163 152 Y CB -0.105 38.419 38.460 0.108 0.000 0.988 152 Y HN 0.096 nan 8.280 nan 0.000 0.518 153 L N -0.476 120.852 121.223 0.175 0.000 2.042 153 L HA -0.233 3.944 4.340 -0.273 0.000 0.210 153 L C 2.518 179.396 176.870 0.014 0.000 1.076 153 L CA 1.452 56.334 54.840 0.070 0.000 0.749 153 L CB -0.803 41.333 42.059 0.129 0.000 0.893 153 L HN 0.349 nan 8.230 nan 0.000 0.432 154 A N -1.760 121.111 122.820 0.085 0.000 2.195 154 A HA -0.024 4.132 4.320 -0.273 0.000 0.210 154 A C 0.602 178.490 177.584 0.507 0.000 1.165 154 A CA -0.194 51.916 52.037 0.120 0.000 0.806 154 A CB -0.242 18.517 19.000 -0.402 0.000 0.847 154 A HN 0.244 nan 8.150 nan 0.000 0.482 155 D N 1.140 121.832 120.400 0.486 0.000 2.488 155 D HA 0.132 4.608 4.640 -0.273 0.000 0.238 155 D C -0.069 176.425 176.300 0.323 0.000 1.138 155 D CA 0.933 55.224 54.000 0.486 0.000 0.873 155 D CB 0.212 41.208 40.800 0.326 0.000 1.183 155 D HN 0.248 nan 8.370 nan 0.000 0.458 156 D N 1.085 121.667 120.400 0.302 0.000 3.079 156 D HA -0.197 4.280 4.640 -0.273 0.000 0.214 156 D C -0.162 176.283 176.300 0.241 0.000 1.145 156 D CA 0.674 54.801 54.000 0.210 0.000 0.958 156 D CB -1.202 39.682 40.800 0.140 0.000 1.117 156 D HN 0.370 nan 8.370 nan 0.000 0.416 157 L N -0.572 120.871 121.223 0.367 0.000 2.304 157 L HA 0.649 4.826 4.340 -0.273 0.000 0.268 157 L C 0.587 177.688 176.870 0.384 0.000 1.010 157 L CA -0.484 54.598 54.840 0.403 0.000 0.813 157 L CB 2.128 44.507 42.059 0.534 0.000 1.315 157 L HN -0.240 nan 8.230 nan 0.000 0.445 158 T N 0.012 114.710 114.554 0.239 0.000 2.912 158 T HA 0.610 4.796 4.350 -0.273 0.000 0.299 158 T C -1.685 172.902 174.700 -0.190 0.000 1.052 158 T CA -0.476 61.580 62.100 -0.074 0.000 0.996 158 T CB 1.443 70.258 68.868 -0.088 0.000 1.070 158 T HN 0.631 nan 8.240 nan 0.000 0.465 159 W N 1.104 122.050 121.300 -0.589 0.000 3.213 159 W HA 0.700 5.180 4.660 -0.300 0.000 0.318 159 W C -1.290 174.817 176.519 -0.687 0.000 1.248 159 W CA -1.216 55.572 57.345 -0.927 0.000 1.187 159 W CB 0.207 28.632 29.460 -1.725 0.000 1.403 159 W HN 0.991 nan 8.180 nan 0.000 0.556 160 c N 1.062 119.438 118.600 -0.373 0.000 3.303 160 c HA 0.983 5.389 4.570 -0.273 0.000 0.340 160 c C 0.318 174.532 174.090 0.207 0.000 1.274 160 c CA 0.057 56.298 56.329 -0.147 0.000 1.234 160 c CB 1.357 43.738 42.510 -0.214 0.000 1.532 160 c HN 1.534 nan 8.230 nan 0.000 0.483 161 G N 0.464 109.495 108.800 0.384 0.000 3.122 161 G HA2 0.900 4.696 3.960 -0.273 0.000 0.180 161 G HA3 0.900 4.696 3.960 -0.273 0.000 0.180 161 G C -1.072 173.923 174.900 0.158 0.000 1.279 161 G CA -0.402 44.854 45.100 0.259 0.000 0.987 161 G HN 1.157 nan 8.290 nan 0.000 0.589 162 E N -1.453 118.824 120.200 0.128 0.000 2.390 162 E HA 0.456 4.642 4.350 -0.273 0.000 0.277 162 E C -1.725 174.966 176.600 0.152 0.000 0.939 162 E CA -0.930 55.546 56.400 0.126 0.000 0.769 162 E CB 2.292 32.056 29.700 0.108 0.000 1.251 162 E HN 0.244 nan 8.360 nan 0.000 0.450 163 F N 2.443 122.408 119.950 0.025 0.000 2.538 163 F HA 0.154 4.517 4.527 -0.274 0.000 0.371 163 F C 0.465 176.292 175.800 0.045 0.000 1.087 163 F CA 0.368 58.405 58.000 0.063 0.000 1.250 163 F CB 0.169 39.250 39.000 0.135 0.000 1.110 163 F HN 0.698 nan 8.300 nan 0.000 0.570 164 D N 1.913 121.935 120.400 -0.629 0.000 3.077 164 D HA -0.212 4.265 4.640 -0.273 0.000 0.217 164 D C 0.080 176.239 176.300 -0.236 0.000 1.162 164 D CA 1.656 55.308 54.000 -0.579 0.000 0.943 164 D CB -1.300 39.047 40.800 -0.755 0.000 1.122 164 D HN 0.778 nan 8.370 nan 0.000 0.413 165 T N -4.105 110.373 114.554 -0.126 0.000 2.916 165 T HA 0.610 4.797 4.350 -0.273 0.000 0.292 165 T C 0.894 175.562 174.700 -0.053 0.000 1.064 165 T CA 0.065 62.124 62.100 -0.068 0.000 1.011 165 T CB 1.998 70.853 68.868 -0.022 0.000 1.152 165 T HN -0.040 nan 8.240 nan 0.000 0.510 166 S N -0.177 115.499 115.700 -0.039 0.000 2.614 166 S HA 0.264 4.571 4.470 -0.273 0.000 0.230 166 S C 0.341 174.939 174.600 -0.005 0.000 0.952 166 S CA -0.673 57.502 58.200 -0.042 0.000 0.949 166 S CB -0.548 62.624 63.200 -0.045 0.000 0.786 166 S HN 0.654 nan 8.310 nan 0.000 0.478 167 K N 1.311 121.725 120.400 0.025 0.000 2.218 167 K HA 0.393 4.549 4.320 -0.273 0.000 0.276 167 K C -0.241 176.402 176.600 0.073 0.000 1.022 167 K CA -0.389 55.939 56.287 0.069 0.000 0.946 167 K CB 0.949 33.497 32.500 0.080 0.000 1.000 167 K HN 0.305 nan 8.250 nan 0.000 0.468 168 I N 2.330 122.953 120.570 0.088 0.000 2.474 168 I HA -0.042 3.965 4.170 -0.273 0.000 0.287 168 I C 0.589 176.633 176.117 -0.123 0.000 1.048 168 I CA -0.329 60.960 61.300 -0.018 0.000 1.383 168 I CB 0.535 38.450 38.000 -0.140 0.000 1.412 168 I HN 0.476 nan 8.210 nan 0.000 0.531 169 N N 5.754 124.385 118.700 -0.115 0.000 2.469 169 N HA 0.115 4.691 4.740 -0.273 0.000 0.239 169 N C -0.170 175.262 175.510 -0.130 0.000 1.053 169 N CA 0.037 53.064 53.050 -0.040 0.000 0.937 169 N CB 0.344 38.874 38.487 0.071 0.000 1.163 169 N HN 0.364 nan 8.380 nan 0.000 0.509 170 Y N 1.028 121.383 120.300 0.090 0.000 2.466 170 Y HA 0.152 4.539 4.550 -0.272 0.000 0.272 170 Y C 1.673 177.611 175.900 0.064 0.000 1.169 170 Y CA 0.015 58.159 58.100 0.073 0.000 1.285 170 Y CB 0.615 39.119 38.460 0.074 0.000 1.078 170 Y HN 0.460 nan 8.280 nan 0.000 0.523 171 Q N -0.181 119.721 119.800 0.170 0.000 2.387 171 Q HA 0.168 4.344 4.340 -0.273 0.000 0.212 171 Q C 0.659 176.724 176.000 0.109 0.000 0.925 171 Q CA 0.855 56.734 55.803 0.127 0.000 0.901 171 Q CB 0.518 29.314 28.738 0.097 0.000 1.020 171 Q HN 0.368 nan 8.270 nan 0.000 0.545 172 S N -1.448 114.329 115.700 0.129 0.000 2.588 172 S HA 0.647 4.953 4.470 -0.273 0.000 0.269 172 S C -0.947 173.783 174.600 0.216 0.000 1.157 172 S CA -0.914 57.385 58.200 0.165 0.000 0.824 172 S CB 1.689 65.004 63.200 0.191 0.000 1.126 172 S HN 0.160 nan 8.310 nan 0.000 0.464 173 c N 1.526 120.200 118.600 0.124 0.000 2.994 173 c HA 0.747 5.153 4.570 -0.273 0.000 0.305 173 c C -2.766 171.197 174.090 -0.212 0.000 1.251 173 c CA -1.249 55.019 56.329 -0.102 0.000 1.478 173 c CB 1.723 44.115 42.510 -0.197 0.000 1.922 173 c HN 0.780 nan 8.230 nan 0.000 0.472 174 P HA 0.092 nan 4.420 nan 0.000 0.265 174 P C -0.925 176.271 177.300 -0.173 0.000 1.193 174 P CA 0.436 63.248 63.100 -0.481 0.000 0.765 174 P CB 0.368 31.628 31.700 -0.733 0.000 0.823 175 D N 1.792 122.174 120.400 -0.030 0.000 2.308 175 D HA 0.034 4.511 4.640 -0.273 0.000 0.251 175 D C 0.701 177.041 176.300 0.065 0.000 1.127 175 D CA -0.252 53.773 54.000 0.042 0.000 0.876 175 D CB 0.363 41.210 40.800 0.078 0.000 1.176 175 D HN 0.365 nan 8.370 nan 0.000 0.446 176 W N 4.739 125.998 121.300 -0.069 0.000 2.342 176 W HA -0.135 4.374 4.660 -0.251 0.000 0.297 176 W C 1.920 178.417 176.519 -0.037 0.000 1.213 176 W CA 1.056 58.365 57.345 -0.060 0.000 1.251 176 W CB 0.138 29.568 29.460 -0.050 0.000 1.136 176 W HN 0.452 nan 8.180 nan 0.000 0.526 177 R N 0.079 120.699 120.500 0.199 0.000 2.052 177 R HA -0.039 4.138 4.340 -0.273 0.000 0.224 177 R C 2.316 178.589 176.300 -0.046 0.000 1.149 177 R CA 1.408 57.542 56.100 0.058 0.000 0.962 177 R CB -0.290 30.142 30.300 0.220 0.000 0.856 177 R HN 0.061 nan 8.270 nan 0.000 0.433 178 K N -0.169 120.243 120.400 0.020 0.000 2.103 178 K HA -0.079 4.078 4.320 -0.273 0.000 0.204 178 K C 1.183 177.794 176.600 0.018 0.000 1.052 178 K CA 1.354 57.654 56.287 0.022 0.000 0.945 178 K CB 0.143 32.679 32.500 0.059 0.000 0.722 178 K HN 0.235 nan 8.250 nan 0.000 0.443 179 D N -0.783 119.624 120.400 0.011 0.000 2.943 179 D HA 0.053 4.530 4.640 -0.273 0.000 0.282 179 D C 0.710 176.970 176.300 -0.066 0.000 1.148 179 D CA 0.760 54.787 54.000 0.044 0.000 1.006 179 D CB 0.456 41.314 40.800 0.097 0.000 1.168 179 D HN 0.291 nan 8.370 nan 0.000 0.450 180 c N -0.404 118.095 118.600 -0.167 0.000 3.292 180 c HA 0.448 4.854 4.570 -0.273 0.000 0.368 180 c C 1.377 175.287 174.090 -0.300 0.000 1.141 180 c CA -0.389 55.804 56.329 -0.227 0.000 1.194 180 c CB 0.901 43.310 42.510 -0.169 0.000 1.533 180 c HN 0.223 nan 8.230 nan 0.000 0.532 181 S N 0.648 116.108 115.700 -0.400 0.000 2.446 181 S HA -0.030 4.276 4.470 -0.273 0.000 0.225 181 S C 0.561 175.136 174.600 -0.043 0.000 1.016 181 S CA 0.923 58.883 58.200 -0.401 0.000 0.943 181 S CB -0.489 62.413 63.200 -0.497 0.000 0.786 181 S HN 0.828 nan 8.310 nan 0.000 0.508 182 N N 3.970 122.629 118.700 -0.067 0.000 3.091 182 N HA 0.167 4.744 4.740 -0.273 0.000 0.301 182 N C -0.431 175.076 175.510 -0.005 0.000 1.325 182 N CA -0.086 52.963 53.050 -0.002 0.000 1.143 182 N CB -0.392 38.087 38.487 -0.014 0.000 1.450 182 N HN 0.740 nan 8.380 nan 0.000 0.542 183 N N -0.953 117.739 118.700 -0.013 0.000 2.482 183 N HA 0.324 4.900 4.740 -0.273 0.000 0.279 183 N C -2.212 173.277 175.510 -0.034 0.000 1.182 183 N CA -1.380 51.621 53.050 -0.081 0.000 0.969 183 N CB 1.825 40.206 38.487 -0.177 0.000 1.201 183 N HN -0.241 nan 8.380 nan 0.000 0.523 184 P HA -0.129 nan 4.420 nan 0.000 0.215 184 P C 1.627 178.842 177.300 -0.140 0.000 1.153 184 P CA 0.919 64.015 63.100 -0.007 0.000 0.853 184 P CB 0.227 31.779 31.700 -0.248 0.000 0.788 185 V N -0.524 119.039 119.914 -0.585 0.000 2.283 185 V HA -0.188 3.768 4.120 -0.273 0.000 0.243 185 V C 2.364 178.433 176.094 -0.042 0.000 1.039 185 V CA 2.308 64.221 62.300 -0.645 0.000 1.016 185 V CB -1.441 29.929 31.823 -0.756 0.000 0.650 185 V HN 0.129 nan 8.190 nan 0.000 0.449 186 S N 0.034 115.755 115.700 0.036 0.000 2.382 186 S HA -0.159 4.147 4.470 -0.273 0.000 0.228 186 S C 1.992 176.697 174.600 0.175 0.000 1.027 186 S CA 1.486 59.786 58.200 0.166 0.000 0.991 186 S CB -0.219 63.138 63.200 0.262 0.000 0.823 186 S HN 0.376 nan 8.310 nan 0.000 0.469 187 V N 1.249 121.261 119.914 0.164 0.000 2.427 187 V HA -0.118 3.838 4.120 -0.273 0.000 0.248 187 V C 1.827 177.948 176.094 0.045 0.000 1.051 187 V CA 1.586 63.988 62.300 0.171 0.000 1.048 187 V CB -0.749 31.233 31.823 0.266 0.000 0.666 187 V HN 0.511 nan 8.190 nan 0.000 0.456 188 F N 0.011 119.806 119.950 -0.259 0.000 2.095 188 F HA -0.228 4.129 4.527 -0.283 0.000 0.298 188 F C 2.039 177.575 175.800 -0.439 0.000 1.104 188 F CA 1.877 59.435 58.000 -0.737 0.000 1.232 188 F CB -0.368 38.185 39.000 -0.744 0.000 0.987 188 F HN 0.155 nan 8.300 nan 0.000 0.475 189 W N 0.849 122.146 121.300 -0.004 0.000 2.402 189 W HA -0.081 4.406 4.660 -0.289 0.000 0.286 189 W C 2.624 179.030 176.519 -0.189 0.000 1.221 189 W CA 1.087 58.360 57.345 -0.120 0.000 1.257 189 W CB -0.348 29.128 29.460 0.027 0.000 1.120 189 W HN -0.054 nan 8.180 nan 0.000 0.551 190 K N 0.046 120.495 120.400 0.082 0.000 2.057 190 K HA -0.171 3.985 4.320 -0.273 0.000 0.207 190 K C 1.784 178.356 176.600 -0.045 0.000 1.049 190 K CA 2.081 58.386 56.287 0.030 0.000 0.931 190 K CB -0.342 32.193 32.500 0.058 0.000 0.714 190 K HN -0.017 nan 8.250 nan 0.000 0.440 191 T N 0.895 115.365 114.554 -0.139 0.000 2.737 191 T HA -0.124 4.062 4.350 -0.273 0.000 0.265 191 T C 1.890 176.457 174.700 -0.221 0.000 1.038 191 T CA 1.619 63.620 62.100 -0.165 0.000 1.144 191 T CB -0.345 68.409 68.868 -0.189 0.000 0.866 191 T HN 0.285 nan 8.240 nan 0.000 0.434 192 V N 0.261 119.927 119.914 -0.415 0.000 2.548 192 V HA -0.064 3.893 4.120 -0.273 0.000 0.249 192 V C 2.369 178.409 176.094 -0.089 0.000 1.055 192 V CA 1.662 63.756 62.300 -0.344 0.000 1.065 192 V CB -1.124 30.328 31.823 -0.619 0.000 0.681 192 V HN 0.313 nan 8.190 nan 0.000 0.462 193 S N 0.187 115.870 115.700 -0.030 0.000 2.383 193 S HA -0.114 4.193 4.470 -0.273 0.000 0.227 193 S C 2.069 176.730 174.600 0.101 0.000 1.026 193 S CA 1.788 60.034 58.200 0.076 0.000 0.981 193 S CB -0.469 62.768 63.200 0.062 0.000 0.818 193 S HN 0.708 nan 8.310 nan 0.000 0.472 194 R N 1.275 121.801 120.500 0.043 0.000 2.066 194 R HA -0.014 4.163 4.340 -0.273 0.000 0.232 194 R C 2.335 178.667 176.300 0.053 0.000 1.131 194 R CA 1.204 57.329 56.100 0.043 0.000 0.955 194 R CB -0.118 30.194 30.300 0.019 0.000 0.851 194 R HN 0.289 nan 8.270 nan 0.000 0.432 195 R N -0.662 119.864 120.500 0.044 0.000 2.096 195 R HA -0.151 4.026 4.340 -0.273 0.000 0.235 195 R C 2.185 178.553 176.300 0.114 0.000 1.127 195 R CA 1.581 57.712 56.100 0.052 0.000 0.968 195 R CB -0.461 29.852 30.300 0.021 0.000 0.861 195 R HN 0.216 nan 8.270 nan 0.000 0.440 196 F N 1.395 121.338 119.950 -0.012 0.000 2.113 196 F HA -0.078 4.357 4.527 -0.154 0.000 0.297 196 F C 2.328 178.143 175.800 0.024 0.000 1.103 196 F CA 1.225 59.234 58.000 0.015 0.000 1.248 196 F CB -0.435 38.586 39.000 0.034 0.000 0.999 196 F HN -0.018 nan 8.300 nan 0.000 0.475 197 A N -0.044 122.832 122.820 0.094 0.000 1.902 197 A HA -0.194 3.962 4.320 -0.273 0.000 0.217 197 A C 2.079 179.636 177.584 -0.045 0.000 1.181 197 A CA 1.742 53.778 52.037 -0.002 0.000 0.623 197 A CB -0.894 18.140 19.000 0.058 0.000 0.818 197 A HN 0.526 nan 8.150 nan 0.000 0.443 198 E N -0.303 119.888 120.200 -0.016 0.000 2.209 198 E HA -0.128 4.059 4.350 -0.273 0.000 0.196 198 E C 2.007 178.576 176.600 -0.051 0.000 0.993 198 E CA 0.849 57.235 56.400 -0.024 0.000 0.819 198 E CB -0.228 29.469 29.700 -0.005 0.000 0.745 198 E HN 0.651 nan 8.360 nan 0.000 0.477 199 A N 1.117 123.884 122.820 -0.088 0.000 2.123 199 A HA 0.265 4.421 4.320 -0.273 0.000 0.214 199 A C 1.277 178.775 177.584 -0.144 0.000 1.152 199 A CA 0.463 52.432 52.037 -0.113 0.000 0.728 199 A CB 0.042 18.956 19.000 -0.142 0.000 0.814 199 A HN 0.215 nan 8.150 nan 0.000 0.464 200 A N -0.587 122.134 122.820 -0.166 0.000 2.386 200 A HA 0.496 4.652 4.320 -0.273 0.000 0.248 200 A C 0.446 177.979 177.584 -0.086 0.000 1.082 200 A CA 0.260 52.207 52.037 -0.149 0.000 0.789 200 A CB -0.360 18.548 19.000 -0.152 0.000 1.025 200 A HN 1.391 nan 8.150 nan 0.000 0.490 201 c N 0.028 118.588 118.600 -0.066 0.000 3.285 201 c HA 0.865 5.271 4.570 -0.273 0.000 0.320 201 c C -0.012 174.060 174.090 -0.029 0.000 1.411 201 c CA -0.056 56.248 56.329 -0.042 0.000 1.429 201 c CB 0.775 43.265 42.510 -0.033 0.000 1.812 201 c HN 1.072 nan 8.230 nan 0.000 0.454 202 D N 0.156 120.543 120.400 -0.022 0.000 3.798 202 D HA -0.203 4.274 4.640 -0.273 0.000 0.150 202 D C -0.275 176.006 176.300 -0.032 0.000 0.953 202 D CA 1.630 55.622 54.000 -0.014 0.000 1.089 202 D CB -1.399 39.404 40.800 0.006 0.000 0.535 202 D HN 0.962 nan 8.370 nan 0.000 0.563 203 V N 1.271 121.168 119.914 -0.028 0.000 2.383 203 V HA 0.475 4.431 4.120 -0.273 0.000 0.275 203 V C 0.373 176.392 176.094 -0.125 0.000 1.036 203 V CA -0.597 61.643 62.300 -0.101 0.000 0.889 203 V CB 1.454 33.221 31.823 -0.093 0.000 0.985 203 V HN 0.322 nan 8.190 nan 0.000 0.459 204 V N 4.803 124.602 119.914 -0.192 0.000 2.483 204 V HA 0.478 4.435 4.120 -0.273 0.000 0.295 204 V C -0.469 175.428 176.094 -0.327 0.000 1.035 204 V CA -0.740 61.473 62.300 -0.145 0.000 0.896 204 V CB 1.590 33.368 31.823 -0.076 0.000 0.986 204 V HN 0.904 nan 8.190 nan 0.000 0.447 205 H N 1.574 120.531 119.070 -0.190 0.000 2.499 205 H HA 0.755 5.144 4.556 -0.278 0.000 0.340 205 H C -0.602 174.523 175.328 -0.338 0.000 1.148 205 H CA -0.489 55.314 56.048 -0.409 0.000 1.215 205 H CB 2.022 31.347 29.762 -0.729 0.000 1.529 205 H HN 0.482 nan 8.280 nan 0.000 0.510 206 V N 4.104 123.833 119.914 -0.307 0.000 2.577 206 V HA 0.343 4.300 4.120 -0.273 0.000 0.303 206 V C -0.874 175.072 176.094 -0.246 0.000 1.042 206 V CA -0.681 61.444 62.300 -0.292 0.000 0.872 206 V CB 1.415 32.948 31.823 -0.485 0.000 0.998 206 V HN 0.742 nan 8.190 nan 0.000 0.423 207 M N 7.055 126.590 119.600 -0.109 0.000 2.144 207 M HA 0.525 4.842 4.480 -0.273 0.000 0.356 207 M C -1.129 175.173 176.300 0.003 0.000 1.217 207 M CA -0.220 55.087 55.300 0.012 0.000 1.087 207 M CB 1.222 33.881 32.600 0.098 0.000 1.609 207 M HN 0.487 nan 8.290 nan 0.000 0.467 208 L N 2.029 123.261 121.223 0.015 0.000 2.354 208 L HA 0.420 4.596 4.340 -0.273 0.000 0.269 208 L C -0.340 176.548 176.870 0.030 0.000 1.005 208 L CA -0.961 53.894 54.840 0.025 0.000 0.819 208 L CB 1.948 44.037 42.059 0.050 0.000 1.311 208 L HN 0.505 nan 8.230 nan 0.000 0.423 209 D N 1.503 121.923 120.400 0.033 0.000 2.374 209 D HA 0.154 4.631 4.640 -0.273 0.000 0.240 209 D C 0.932 177.223 176.300 -0.014 0.000 1.229 209 D CA -0.066 53.939 54.000 0.009 0.000 0.895 209 D CB 1.684 42.492 40.800 0.015 0.000 1.046 209 D HN 0.667 nan 8.370 nan 0.000 0.498 210 G N 2.076 110.844 108.800 -0.054 0.000 3.026 210 G HA2 -0.101 3.695 3.960 -0.273 0.000 0.208 210 G HA3 -0.101 3.695 3.960 -0.273 0.000 0.208 210 G C 1.198 176.024 174.900 -0.124 0.000 1.169 210 G CA 0.492 45.522 45.100 -0.118 0.000 0.788 210 G HN 0.471 nan 8.290 nan 0.000 0.533 211 S N -0.563 115.096 115.700 -0.068 0.000 2.517 211 S HA 0.262 4.568 4.470 -0.273 0.000 0.214 211 S C 1.108 175.691 174.600 -0.028 0.000 0.991 211 S CA -0.584 57.588 58.200 -0.046 0.000 0.906 211 S CB 0.347 63.531 63.200 -0.026 0.000 0.789 211 S HN 0.297 nan 8.310 nan 0.000 0.513 212 R N 1.735 122.222 120.500 -0.021 0.000 2.615 212 R HA 0.304 4.481 4.340 -0.273 0.000 0.270 212 R C 1.164 177.457 176.300 -0.012 0.000 1.081 212 R CA 0.487 56.579 56.100 -0.013 0.000 1.154 212 R CB 0.437 30.732 30.300 -0.008 0.000 1.063 212 R HN 0.487 nan 8.270 nan 0.000 0.519 213 S N 0.289 115.983 115.700 -0.010 0.000 2.603 213 S HA 0.032 4.338 4.470 -0.273 0.000 0.220 213 S C 0.363 174.960 174.600 -0.005 0.000 0.967 213 S CA 0.344 58.540 58.200 -0.007 0.000 0.920 213 S CB 0.104 63.300 63.200 -0.006 0.000 0.773 213 S HN 0.472 nan 8.310 nan 0.000 0.529 214 K N 0.829 121.224 120.400 -0.008 0.000 2.814 214 K HA 0.423 4.580 4.320 -0.273 0.000 0.205 214 K C 0.038 176.645 176.600 0.013 0.000 1.093 214 K CA -0.180 56.102 56.287 -0.010 0.000 1.035 214 K CB 0.802 33.271 32.500 -0.051 0.000 1.220 214 K HN 0.154 nan 8.250 nan 0.000 0.576 215 I N 0.869 121.468 120.570 0.048 0.000 2.151 215 I HA -0.225 3.781 4.170 -0.273 0.000 0.243 215 I C 0.878 177.098 176.117 0.170 0.000 1.080 215 I CA 1.536 62.883 61.300 0.079 0.000 1.339 215 I CB -0.039 38.002 38.000 0.068 0.000 1.039 215 I HN 0.339 nan 8.210 nan 0.000 0.409 216 F N 1.950 121.932 119.950 0.053 0.000 2.427 216 F HA 0.391 4.750 4.527 -0.281 0.000 0.346 216 F C -0.492 175.344 175.800 0.060 0.000 1.120 216 F CA -1.271 56.785 58.000 0.094 0.000 1.033 216 F CB 0.663 39.723 39.000 0.099 0.000 1.126 216 F HN -0.155 nan 8.300 nan 0.000 0.462 217 D N 5.882 125.919 120.400 -0.605 0.000 2.453 217 D HA 0.222 4.699 4.640 -0.273 0.000 0.238 217 D C 0.593 176.396 176.300 -0.828 0.000 1.088 217 D CA -0.287 53.382 54.000 -0.552 0.000 0.854 217 D CB 1.343 41.997 40.800 -0.242 0.000 1.076 217 D HN 0.691 nan 8.370 nan 0.000 0.533 218 K N 1.784 121.692 120.400 -0.819 0.000 2.218 218 K HA -0.146 4.011 4.320 -0.273 0.000 0.205 218 K C 0.390 176.840 176.600 -0.250 0.000 1.046 218 K CA 1.131 57.118 56.287 -0.500 0.000 0.933 218 K CB 0.308 32.680 32.500 -0.213 0.000 0.728 218 K HN 0.396 nan 8.250 nan 0.000 0.454 219 D N 0.331 120.604 120.400 -0.212 0.000 2.333 219 D HA -0.045 4.432 4.640 -0.273 0.000 0.208 219 D C 0.704 176.906 176.300 -0.162 0.000 0.984 219 D CA 0.318 54.243 54.000 -0.125 0.000 0.873 219 D CB 0.025 40.779 40.800 -0.076 0.000 0.935 219 D HN 0.141 nan 8.370 nan 0.000 0.521 220 S N -0.720 114.869 115.700 -0.186 0.000 2.589 220 S HA 0.047 4.354 4.470 -0.273 0.000 0.265 220 S C 1.491 176.020 174.600 -0.119 0.000 1.342 220 S CA -0.255 57.849 58.200 -0.160 0.000 1.005 220 S CB 1.166 64.313 63.200 -0.089 0.000 0.909 220 S HN 0.000 nan 8.310 nan 0.000 0.555 221 T N 1.139 115.617 114.554 -0.127 0.000 2.759 221 T HA -0.110 4.076 4.350 -0.273 0.000 0.269 221 T C 1.190 175.892 174.700 0.003 0.000 1.042 221 T CA 1.740 63.794 62.100 -0.076 0.000 1.140 221 T CB -0.641 68.165 68.868 -0.104 0.000 0.864 221 T HN 0.630 nan 8.240 nan 0.000 0.455 222 F N 2.172 122.064 119.950 -0.096 0.000 2.095 222 F HA 0.007 4.355 4.527 -0.298 0.000 0.298 222 F C 2.348 178.185 175.800 0.063 0.000 1.104 222 F CA 1.389 59.376 58.000 -0.021 0.000 1.232 222 F CB -0.912 38.089 39.000 0.002 0.000 0.987 222 F HN 0.151 nan 8.300 nan 0.000 0.475 223 G N -1.133 107.572 108.800 -0.158 0.000 2.421 223 G HA2 -0.163 3.633 3.960 -0.273 0.000 0.217 223 G HA3 -0.163 3.633 3.960 -0.273 0.000 0.217 223 G C 1.626 176.488 174.900 -0.062 0.000 1.143 223 G CA 0.906 45.895 45.100 -0.185 0.000 0.784 223 G HN 0.527 nan 8.290 nan 0.000 0.541 224 S N -0.836 114.847 115.700 -0.027 0.000 2.470 224 S HA 0.186 4.492 4.470 -0.273 0.000 0.222 224 S C 1.813 176.478 174.600 0.108 0.000 1.024 224 S CA 0.889 59.129 58.200 0.066 0.000 0.931 224 S CB 0.438 63.649 63.200 0.019 0.000 0.791 224 S HN 0.084 nan 8.310 nan 0.000 0.513 225 V N 0.958 120.896 119.914 0.041 0.000 2.950 225 V HA 0.356 4.312 4.120 -0.273 0.000 0.231 225 V C 2.705 178.804 176.094 0.009 0.000 1.205 225 V CA 0.820 63.147 62.300 0.044 0.000 1.239 225 V CB -1.146 30.697 31.823 0.033 0.000 1.050 225 V HN 0.492 nan 8.190 nan 0.000 0.498 226 G N 0.307 109.086 108.800 -0.034 0.000 2.433 226 G HA2 -0.229 3.568 3.960 -0.273 0.000 0.216 226 G HA3 -0.229 3.568 3.960 -0.273 0.000 0.216 226 G C 1.781 176.585 174.900 -0.160 0.000 1.186 226 G CA 1.340 46.431 45.100 -0.016 0.000 0.779 226 G HN 0.335 nan 8.290 nan 0.000 0.543 227 V N 0.448 120.089 119.914 -0.455 0.000 2.380 227 V HA -0.240 3.717 4.120 -0.273 0.000 0.251 227 V C 2.332 178.136 176.094 -0.483 0.000 1.063 227 V CA 2.749 64.710 62.300 -0.566 0.000 1.055 227 V CB -0.607 30.730 31.823 -0.811 0.000 0.657 227 V HN 0.619 nan 8.190 nan 0.000 0.455 228 H N -0.585 118.422 119.070 -0.105 0.000 2.553 228 H HA 0.249 4.640 4.556 -0.275 0.000 0.265 228 H C 1.539 176.842 175.328 -0.041 0.000 0.964 228 H CA 0.729 56.738 56.048 -0.064 0.000 1.156 228 H CB 0.216 29.945 29.762 -0.055 0.000 1.411 228 H HN 0.420 nan 8.280 nan 0.000 0.558 229 N N 0.227 118.944 118.700 0.029 0.000 2.184 229 N HA 0.078 4.654 4.740 -0.273 0.000 0.206 229 N C -0.306 175.203 175.510 -0.002 0.000 1.151 229 N CA 0.034 53.098 53.050 0.023 0.000 0.878 229 N CB 1.148 39.654 38.487 0.031 0.000 1.014 229 N HN 0.220 nan 8.380 nan 0.000 0.512 230 L N 1.848 123.058 121.223 -0.022 0.000 2.485 230 L HA 0.009 4.186 4.340 -0.273 0.000 0.275 230 L C 0.618 177.475 176.870 -0.021 0.000 1.207 230 L CA 0.328 55.152 54.840 -0.027 0.000 0.855 230 L CB 0.410 42.448 42.059 -0.035 0.000 1.114 230 L HN -0.129 nan 8.230 nan 0.000 0.485 231 Q N 4.191 123.977 119.800 -0.023 0.000 2.360 231 Q HA 0.214 4.390 4.340 -0.273 0.000 0.254 231 Q C -1.773 174.217 176.000 -0.017 0.000 0.975 231 Q CA -1.812 53.981 55.803 -0.017 0.000 0.912 231 Q CB 1.469 30.197 28.738 -0.018 0.000 1.212 231 Q HN 0.348 nan 8.270 nan 0.000 0.452 232 P HA -0.151 nan 4.420 nan 0.000 0.222 232 P C 0.475 177.768 177.300 -0.011 0.000 1.147 232 P CA 1.050 64.142 63.100 -0.013 0.000 0.790 232 P CB 0.532 32.226 31.700 -0.009 0.000 0.780 233 E N -0.424 119.770 120.200 -0.010 0.000 2.204 233 E HA -0.128 4.058 4.350 -0.273 0.000 0.194 233 E C 1.684 178.277 176.600 -0.011 0.000 0.989 233 E CA 1.149 57.544 56.400 -0.009 0.000 0.824 233 E CB -0.322 29.373 29.700 -0.008 0.000 0.756 233 E HN 0.330 nan 8.360 nan 0.000 0.477 234 K N -0.484 119.907 120.400 -0.015 0.000 2.329 234 K HA 0.196 4.353 4.320 -0.273 0.000 0.198 234 K C -0.045 176.542 176.600 -0.021 0.000 1.085 234 K CA 0.122 56.398 56.287 -0.019 0.000 0.961 234 K CB 1.016 33.501 32.500 -0.024 0.000 0.971 234 K HN -0.113 nan 8.250 nan 0.000 0.502 235 V N 2.863 122.763 119.914 -0.024 0.000 2.385 235 V HA 0.067 4.024 4.120 -0.273 0.000 0.269 235 V C 1.142 177.221 176.094 -0.024 0.000 1.043 235 V CA 0.069 62.352 62.300 -0.029 0.000 0.906 235 V CB 1.267 33.071 31.823 -0.032 0.000 0.995 235 V HN 0.266 nan 8.190 nan 0.000 0.467 236 Q N 3.492 123.276 119.800 -0.027 0.000 2.062 236 Q HA 0.023 4.199 4.340 -0.273 0.000 0.196 236 Q C 0.310 176.292 176.000 -0.029 0.000 0.967 236 Q CA 1.128 56.917 55.803 -0.023 0.000 0.832 236 Q CB 0.452 29.179 28.738 -0.019 0.000 0.899 236 Q HN 0.801 nan 8.270 nan 0.000 0.442 237 T N 0.289 114.812 114.554 -0.051 0.000 2.933 237 T HA 0.441 4.628 4.350 -0.273 0.000 0.305 237 T C -1.826 172.810 174.700 -0.107 0.000 1.092 237 T CA -0.674 61.383 62.100 -0.072 0.000 1.008 237 T CB 1.732 70.541 68.868 -0.100 0.000 1.102 237 T HN 0.159 nan 8.240 nan 0.000 0.469 238 L N 2.725 123.902 121.223 -0.077 0.000 2.287 238 L HA 0.652 4.828 4.340 -0.273 0.000 0.287 238 L C -0.203 176.518 176.870 -0.249 0.000 1.022 238 L CA -0.312 54.472 54.840 -0.094 0.000 0.814 238 L CB 1.124 43.230 42.059 0.078 0.000 1.217 238 L HN 0.728 nan 8.230 nan 0.000 0.420 239 E N 4.384 124.351 120.200 -0.388 0.000 2.129 239 E HA 0.684 4.870 4.350 -0.273 0.000 0.268 239 E C -1.167 175.206 176.600 -0.379 0.000 0.900 239 E CA -0.744 55.385 56.400 -0.450 0.000 0.755 239 E CB 1.334 30.775 29.700 -0.431 0.000 1.117 239 E HN 0.839 nan 8.360 nan 0.000 0.410 240 A N 4.671 127.308 122.820 -0.304 0.000 2.309 240 A HA 0.435 4.591 4.320 -0.273 0.000 0.298 240 A C -1.308 176.315 177.584 0.066 0.000 1.165 240 A CA -0.552 51.421 52.037 -0.106 0.000 0.821 240 A CB 0.425 19.479 19.000 0.091 0.000 1.102 240 A HN 0.619 nan 8.150 nan 0.000 0.500 241 W N 2.403 123.644 121.300 -0.099 0.000 2.361 241 W HA 0.481 4.984 4.660 -0.263 0.000 0.314 241 W C -0.883 175.554 176.519 -0.137 0.000 1.041 241 W CA -1.124 56.127 57.345 -0.156 0.000 1.241 241 W CB 1.311 30.628 29.460 -0.238 0.000 1.279 241 W HN 0.338 nan 8.180 nan 0.000 0.436 242 V N 6.587 126.547 119.914 0.076 0.000 2.348 242 V HA 0.223 4.180 4.120 -0.273 0.000 0.270 242 V C 0.328 176.422 176.094 -0.001 0.000 1.037 242 V CA -0.641 61.675 62.300 0.026 0.000 0.872 242 V CB 0.557 32.388 31.823 0.013 0.000 1.002 242 V HN 0.136 nan 8.190 nan 0.000 0.464 243 I N 4.811 125.376 120.570 -0.010 0.000 2.352 243 I HA 0.294 4.301 4.170 -0.273 0.000 0.290 243 I C 0.382 176.508 176.117 0.016 0.000 1.036 243 I CA -0.372 60.921 61.300 -0.013 0.000 1.336 243 I CB 0.361 38.347 38.000 -0.023 0.000 1.407 243 I HN 0.557 nan 8.210 nan 0.000 0.497 244 H N 3.763 122.771 119.070 -0.104 0.000 2.683 244 H HA 0.346 4.738 4.556 -0.273 0.000 0.339 244 H C 1.235 176.552 175.328 -0.017 0.000 1.081 244 H CA 0.270 56.286 56.048 -0.053 0.000 1.432 244 H CB 1.210 30.949 29.762 -0.038 0.000 1.462 244 H HN 0.765 nan 8.280 nan 0.000 0.557 245 G N 2.036 110.869 108.800 0.055 0.000 3.126 245 G HA2 0.181 3.978 3.960 -0.273 0.000 0.224 245 G HA3 0.181 3.978 3.960 -0.273 0.000 0.224 245 G C 0.930 175.866 174.900 0.059 0.000 1.142 245 G CA 0.356 45.482 45.100 0.042 0.000 0.759 245 G HN 0.750 nan 8.290 nan 0.000 0.550 246 G N -0.027 108.832 108.800 0.099 0.000 2.630 246 G HA2 0.404 4.201 3.960 -0.273 0.000 0.223 246 G HA3 0.404 4.201 3.960 -0.273 0.000 0.223 246 G C 0.808 175.763 174.900 0.092 0.000 1.434 246 G CA -0.422 44.735 45.100 0.095 0.000 1.057 246 G HN 0.001 nan 8.290 nan 0.000 0.570 247 R N -0.417 120.134 120.500 0.085 0.000 1.895 247 R HA 0.226 4.402 4.340 -0.273 0.000 0.164 247 R C 2.010 178.346 176.300 0.059 0.000 1.151 247 R CA 1.134 57.269 56.100 0.059 0.000 1.395 247 R CB -0.986 29.339 30.300 0.043 0.000 0.735 247 R HN 0.702 nan 8.270 nan 0.000 0.568 248 E N 0.097 120.322 120.200 0.042 0.000 3.275 248 E HA 0.031 4.217 4.350 -0.273 0.000 0.182 248 E C -0.608 175.979 176.600 -0.022 0.000 1.217 248 E CA -0.149 56.257 56.400 0.009 0.000 1.276 248 E CB 0.048 29.738 29.700 -0.016 0.000 1.980 248 E HN 0.414 nan 8.360 nan 0.000 0.516 249 D N 2.416 122.788 120.400 -0.046 0.000 2.352 249 D HA 0.112 4.588 4.640 -0.273 0.000 0.245 249 D C -0.169 176.135 176.300 0.005 0.000 1.224 249 D CA -0.014 53.935 54.000 -0.086 0.000 0.879 249 D CB 1.043 41.794 40.800 -0.082 0.000 1.057 249 D HN 0.122 nan 8.370 nan 0.000 0.491 250 S N 1.931 117.669 115.700 0.062 0.000 2.840 250 S HA 0.727 5.034 4.470 -0.273 0.000 0.307 250 S C -0.119 174.643 174.600 0.269 0.000 1.180 250 S CA -1.192 57.125 58.200 0.195 0.000 0.846 250 S CB 1.268 64.658 63.200 0.316 0.000 1.233 250 S HN 0.290 nan 8.310 nan 0.000 0.548 251 R N 0.958 121.628 120.500 0.283 0.000 2.615 251 R HA 0.419 4.596 4.340 -0.273 0.000 0.270 251 R C -0.560 175.938 176.300 0.330 0.000 1.081 251 R CA -0.395 55.844 56.100 0.232 0.000 1.154 251 R CB 0.045 30.427 30.300 0.137 0.000 1.063 251 R HN 0.665 nan 8.270 nan 0.000 0.519 252 D N 1.984 122.521 120.400 0.228 0.000 2.398 252 D HA -0.010 4.467 4.640 -0.273 0.000 0.250 252 D C 0.500 176.879 176.300 0.132 0.000 1.287 252 D CA 0.203 54.322 54.000 0.198 0.000 0.992 252 D CB 0.262 41.148 40.800 0.144 0.000 1.071 252 D HN 0.448 nan 8.370 nan 0.000 0.514 253 L N 2.309 123.604 121.223 0.120 0.000 2.551 253 L HA -0.079 4.097 4.340 -0.273 0.000 0.228 253 L C 2.016 178.918 176.870 0.053 0.000 1.153 253 L CA 0.104 54.966 54.840 0.037 0.000 0.851 253 L CB -0.138 41.864 42.059 -0.095 0.000 0.959 253 L HN 0.473 nan 8.230 nan 0.000 0.451 254 c N 0.096 118.739 118.600 0.072 0.000 2.511 254 c HA -0.031 4.376 4.570 -0.273 0.000 0.277 254 c C 2.169 176.317 174.090 0.096 0.000 1.451 254 c CA 0.206 56.592 56.329 0.094 0.000 1.735 254 c CB -0.867 41.694 42.510 0.085 0.000 1.704 254 c HN 0.536 nan 8.230 nan 0.000 0.571 255 Q N 0.105 119.951 119.800 0.077 0.000 2.247 255 Q HA 0.134 4.310 4.340 -0.273 0.000 0.211 255 Q C 0.082 176.113 176.000 0.053 0.000 0.861 255 Q CA 0.140 55.981 55.803 0.064 0.000 0.949 255 Q CB -0.111 28.663 28.738 0.060 0.000 1.115 255 Q HN 0.687 nan 8.270 nan 0.000 0.507 256 D N 1.786 122.218 120.400 0.053 0.000 2.488 256 D HA -0.022 4.454 4.640 -0.273 0.000 0.238 256 D C -1.450 174.877 176.300 0.045 0.000 1.138 256 D CA -1.254 52.773 54.000 0.045 0.000 0.873 256 D CB 1.292 42.118 40.800 0.044 0.000 1.183 256 D HN -0.151 nan 8.370 nan 0.000 0.458 257 P HA -0.252 nan 4.420 nan 0.000 0.217 257 P C 1.216 178.548 177.300 0.053 0.000 1.158 257 P CA 2.116 65.238 63.100 0.038 0.000 0.887 257 P CB -0.202 31.518 31.700 0.034 0.000 0.792 258 T N -3.858 110.746 114.554 0.085 0.000 2.951 258 T HA -0.062 4.124 4.350 -0.273 0.000 0.268 258 T C 1.752 176.544 174.700 0.154 0.000 1.073 258 T CA 0.740 62.939 62.100 0.165 0.000 1.134 258 T CB -0.887 68.100 68.868 0.199 0.000 0.884 258 T HN -0.117 nan 8.240 nan 0.000 0.479 259 I N 1.417 122.034 120.570 0.079 0.000 2.315 259 I HA -0.002 4.005 4.170 -0.273 0.000 0.248 259 I C 2.417 178.455 176.117 -0.132 0.000 1.117 259 I CA 1.039 62.339 61.300 -0.001 0.000 1.404 259 I CB -0.826 37.229 38.000 0.092 0.000 1.071 259 I HN 0.236 nan 8.210 nan 0.000 0.419 260 K N 0.651 121.016 120.400 -0.059 0.000 2.148 260 K HA -0.177 3.979 4.320 -0.273 0.000 0.204 260 K C 1.922 178.436 176.600 -0.142 0.000 1.050 260 K CA 0.891 57.123 56.287 -0.092 0.000 0.942 260 K CB -0.245 32.239 32.500 -0.027 0.000 0.724 260 K HN 0.394 nan 8.250 nan 0.000 0.446 261 E N 1.039 121.188 120.200 -0.085 0.000 2.051 261 E HA -0.183 4.004 4.350 -0.273 0.000 0.192 261 E C 1.972 178.428 176.600 -0.240 0.000 0.991 261 E CA 0.811 57.171 56.400 -0.066 0.000 0.799 261 E CB -0.120 29.634 29.700 0.089 0.000 0.748 261 E HN 0.068 nan 8.360 nan 0.000 0.449 262 L N 1.636 122.566 121.223 -0.487 0.000 2.012 262 L HA -0.220 3.957 4.340 -0.273 0.000 0.210 262 L C 2.248 178.604 176.870 -0.856 0.000 1.073 262 L CA 2.413 56.690 54.840 -0.937 0.000 0.748 262 L CB -0.692 40.642 42.059 -1.207 0.000 0.891 262 L HN 0.305 nan 8.230 nan 0.000 0.431 263 E N -0.841 118.783 120.200 -0.959 0.000 2.085 263 E HA -0.239 3.947 4.350 -0.273 0.000 0.194 263 E C 2.088 178.446 176.600 -0.404 0.000 0.994 263 E CA 1.639 57.486 56.400 -0.922 0.000 0.801 263 E CB -0.124 29.230 29.700 -0.576 0.000 0.743 263 E HN 0.754 nan 8.360 nan 0.000 0.453 264 S N 0.536 116.068 115.700 -0.281 0.000 2.368 264 S HA -0.156 4.151 4.470 -0.273 0.000 0.224 264 S C 2.093 176.610 174.600 -0.140 0.000 1.029 264 S CA 1.109 59.217 58.200 -0.152 0.000 0.988 264 S CB -0.614 62.528 63.200 -0.096 0.000 0.838 264 S HN 0.298 nan 8.310 nan 0.000 0.462 265 I N 1.630 122.095 120.570 -0.175 0.000 2.127 265 I HA -0.166 3.840 4.170 -0.273 0.000 0.241 265 I C 2.412 178.439 176.117 -0.150 0.000 1.075 265 I CA 1.212 62.433 61.300 -0.133 0.000 1.334 265 I CB -0.441 37.481 38.000 -0.131 0.000 1.040 265 I HN 0.254 nan 8.210 nan 0.000 0.405 266 I N 0.327 120.765 120.570 -0.220 0.000 2.226 266 I HA -0.242 3.764 4.170 -0.273 0.000 0.245 266 I C 2.666 178.739 176.117 -0.072 0.000 1.100 266 I CA 1.568 62.781 61.300 -0.145 0.000 1.374 266 I CB -1.139 36.786 38.000 -0.125 0.000 1.057 266 I HN 0.194 nan 8.210 nan 0.000 0.413 267 S N 0.676 116.333 115.700 -0.071 0.000 2.382 267 S HA -0.157 4.149 4.470 -0.273 0.000 0.228 267 S C 1.809 176.394 174.600 -0.026 0.000 1.027 267 S CA 1.148 59.331 58.200 -0.027 0.000 0.991 267 S CB -0.178 63.007 63.200 -0.026 0.000 0.823 267 S HN 0.437 nan 8.310 nan 0.000 0.469 268 K N 0.692 121.071 120.400 -0.037 0.000 2.504 268 K HA 0.103 4.259 4.320 -0.273 0.000 0.195 268 K C 1.677 178.269 176.600 -0.014 0.000 1.036 268 K CA 0.416 56.690 56.287 -0.021 0.000 0.984 268 K CB 0.031 32.520 32.500 -0.019 0.000 0.788 268 K HN 0.200 nan 8.250 nan 0.000 0.488 269 R N 0.640 121.128 120.500 -0.020 0.000 2.317 269 R HA 0.081 4.257 4.340 -0.273 0.000 0.208 269 R C -0.242 176.052 176.300 -0.010 0.000 0.914 269 R CA 0.037 56.129 56.100 -0.012 0.000 1.060 269 R CB 0.124 30.409 30.300 -0.025 0.000 1.015 269 R HN 0.166 nan 8.270 nan 0.000 0.498 270 N N 0.398 119.092 118.700 -0.010 0.000 2.815 270 N HA -0.156 4.420 4.740 -0.273 0.000 0.248 270 N C -0.948 174.559 175.510 -0.005 0.000 1.110 270 N CA 0.931 53.978 53.050 -0.005 0.000 0.699 270 N CB -1.498 36.986 38.487 -0.004 0.000 1.040 270 N HN 0.254 nan 8.380 nan 0.000 0.555 271 I N 0.817 121.385 120.570 -0.004 0.000 2.509 271 I HA 0.176 4.183 4.170 -0.273 0.000 0.293 271 I C 0.647 176.779 176.117 0.024 0.000 1.020 271 I CA -0.649 60.652 61.300 0.002 0.000 1.088 271 I CB 1.826 39.822 38.000 -0.006 0.000 1.267 271 I HN -0.091 nan 8.210 nan 0.000 0.430 272 Q N 4.032 123.846 119.800 0.024 0.000 2.354 272 Q HA 0.338 4.515 4.340 -0.273 0.000 0.244 272 Q C -1.207 174.849 176.000 0.093 0.000 0.969 272 Q CA -0.064 55.766 55.803 0.044 0.000 0.885 272 Q CB 1.536 30.279 28.738 0.010 0.000 1.241 272 Q HN 0.416 nan 8.270 nan 0.000 0.461 273 F N 0.587 120.507 119.950 -0.051 0.000 2.520 273 F HA 0.497 4.857 4.527 -0.278 0.000 0.322 273 F C -0.620 175.156 175.800 -0.040 0.000 1.103 273 F CA -0.468 57.497 58.000 -0.058 0.000 0.926 273 F CB 1.940 40.900 39.000 -0.066 0.000 1.154 273 F HN 0.439 nan 8.300 nan 0.000 0.453 274 S N 4.790 119.918 115.700 -0.954 0.000 2.570 274 S HA 0.791 5.098 4.470 -0.273 0.000 0.286 274 S C -1.673 172.359 174.600 -0.947 0.000 1.099 274 S CA -0.473 57.328 58.200 -0.665 0.000 0.913 274 S CB 1.361 64.368 63.200 -0.322 0.000 1.085 274 S HN 0.980 nan 8.310 nan 0.000 0.480 275 c N 3.566 121.903 118.600 -0.439 0.000 2.783 275 c HA 0.768 5.175 4.570 -0.273 0.000 0.312 275 c C -1.648 172.413 174.090 -0.048 0.000 1.182 275 c CA -0.474 55.723 56.329 -0.220 0.000 1.432 275 c CB 0.833 43.317 42.510 -0.044 0.000 1.933 275 c HN 0.984 nan 8.230 nan 0.000 0.473 276 K N 4.074 124.490 120.400 0.026 0.000 2.427 276 K HA 0.411 4.567 4.320 -0.273 0.000 0.252 276 K C -0.976 175.574 176.600 -0.082 0.000 0.931 276 K CA -0.575 55.700 56.287 -0.020 0.000 0.793 276 K CB 1.741 34.218 32.500 -0.039 0.000 1.211 276 K HN 0.684 nan 8.250 nan 0.000 0.426 277 N N 2.603 121.195 118.700 -0.180 0.000 2.514 277 N HA 0.266 4.843 4.740 -0.273 0.000 0.277 277 N C -0.501 174.726 175.510 -0.471 0.000 1.126 277 N CA 0.021 52.850 53.050 -0.368 0.000 0.978 277 N CB 1.075 39.090 38.487 -0.787 0.000 1.106 277 N HN 0.398 nan 8.380 nan 0.000 0.461 278 I N 3.475 123.787 120.570 -0.430 0.000 2.388 278 I HA 0.106 4.113 4.170 -0.273 0.000 0.281 278 I C 0.419 176.314 176.117 -0.370 0.000 1.046 278 I CA -0.514 60.532 61.300 -0.425 0.000 1.187 278 I CB 0.393 38.072 38.000 -0.534 0.000 1.351 278 I HN 0.496 nan 8.210 nan 0.000 0.472 279 Y N 4.369 124.481 120.300 -0.313 0.000 2.242 279 Y HA -0.088 4.300 4.550 -0.270 0.000 0.291 279 Y C 1.915 177.716 175.900 -0.165 0.000 1.137 279 Y CA 0.942 58.791 58.100 -0.417 0.000 1.181 279 Y CB 0.085 38.328 38.460 -0.362 0.000 0.989 279 Y HN 0.583 nan 8.280 nan 0.000 0.527 280 R N 0.877 121.408 120.500 0.051 0.000 2.487 280 R HA 0.317 4.493 4.340 -0.273 0.000 0.288 280 R C -2.472 173.865 176.300 0.062 0.000 1.394 280 R CA -1.658 54.475 56.100 0.055 0.000 1.155 280 R CB -0.765 nan 30.300 nan 0.000 1.156 280 R HN -0.014 nan 8.270 nan 0.000 0.553 281 P HA -0.237 nan 4.420 nan 0.000 0.218 281 P C 0.539 177.924 177.300 0.142 0.000 1.148 281 P CA 1.530 64.695 63.100 0.109 0.000 0.822 281 P CB 0.338 32.081 31.700 0.070 0.000 0.784 282 D N 0.979 121.429 120.400 0.083 0.000 2.117 282 D HA -0.216 4.261 4.640 -0.273 0.000 0.197 282 D C 1.922 178.252 176.300 0.049 0.000 0.987 282 D CA 1.349 55.383 54.000 0.057 0.000 0.829 282 D CB -0.751 40.071 40.800 0.036 0.000 0.961 282 D HN 0.215 nan 8.370 nan 0.000 0.460 283 K N -0.431 120.003 120.400 0.057 0.000 2.057 283 K HA -0.143 4.013 4.320 -0.273 0.000 0.206 283 K C 2.222 178.855 176.600 0.056 0.000 1.050 283 K CA 0.674 56.986 56.287 0.041 0.000 0.935 283 K CB -0.425 32.099 32.500 0.039 0.000 0.715 283 K HN 0.067 nan 8.250 nan 0.000 0.439 284 F N 1.806 121.720 119.950 -0.060 0.000 2.065 284 F HA -0.229 4.132 4.527 -0.277 0.000 0.298 284 F C 1.620 177.391 175.800 -0.049 0.000 1.112 284 F CA 1.614 59.557 58.000 -0.094 0.000 1.212 284 F CB -0.490 38.419 39.000 -0.152 0.000 0.975 284 F HN -0.017 nan 8.300 nan 0.000 0.476 285 L N -0.158 120.950 121.223 -0.191 0.000 2.046 285 L HA -0.239 3.938 4.340 -0.273 0.000 0.208 285 L C 2.587 179.342 176.870 -0.192 0.000 1.077 285 L CA 1.612 56.295 54.840 -0.262 0.000 0.747 285 L CB -0.804 41.220 42.059 -0.058 0.000 0.896 285 L HN 0.251 nan 8.230 nan 0.000 0.432 286 Q N -0.358 119.379 119.800 -0.105 0.000 2.135 286 Q HA -0.213 3.963 4.340 -0.273 0.000 0.204 286 Q C 2.262 178.203 176.000 -0.098 0.000 0.981 286 Q CA 2.024 57.780 55.803 -0.079 0.000 0.856 286 Q CB -0.626 28.087 28.738 -0.042 0.000 0.902 286 Q HN 0.511 nan 8.270 nan 0.000 0.425 287 c N -1.430 117.095 118.600 -0.125 0.000 2.450 287 c HA 0.026 4.432 4.570 -0.273 0.000 0.279 287 c C 2.574 176.580 174.090 -0.140 0.000 1.335 287 c CA 0.493 56.757 56.329 -0.108 0.000 1.749 287 c CB -0.809 41.653 42.510 -0.081 0.000 1.963 287 c HN 0.345 nan 8.230 nan 0.000 0.501 288 V N 1.260 121.031 119.914 -0.238 0.000 2.343 288 V HA -0.224 3.733 4.120 -0.273 0.000 0.247 288 V C 2.376 178.399 176.094 -0.118 0.000 1.051 288 V CA 1.844 64.031 62.300 -0.189 0.000 1.036 288 V CB -0.584 31.090 31.823 -0.248 0.000 0.654 288 V HN 0.574 nan 8.190 nan 0.000 0.451 289 K N 0.151 120.483 120.400 -0.115 0.000 2.097 289 K HA -0.036 4.120 4.320 -0.273 0.000 0.205 289 K C 0.519 177.082 176.600 -0.062 0.000 1.050 289 K CA 1.031 57.269 56.287 -0.080 0.000 0.938 289 K CB -0.011 32.447 32.500 -0.070 0.000 0.718 289 K HN 0.368 nan 8.250 nan 0.000 0.442 290 N N 0.046 118.710 118.700 -0.060 0.000 2.726 290 N HA 0.102 4.679 4.740 -0.273 0.000 0.253 290 N C -2.508 172.977 175.510 -0.041 0.000 1.530 290 N CA -0.744 52.280 53.050 -0.044 0.000 0.772 290 N CB 1.661 40.125 38.487 -0.038 0.000 1.220 290 N HN -0.029 nan 8.380 nan 0.000 0.508 291 P HA 0.058 nan 4.420 nan 0.000 0.241 291 P C 0.669 177.956 177.300 -0.021 0.000 1.191 291 P CA 0.668 63.749 63.100 -0.031 0.000 0.771 291 P CB 0.672 32.356 31.700 -0.026 0.000 0.929 292 E N -0.037 120.151 120.200 -0.020 0.000 2.427 292 E HA -0.065 4.121 4.350 -0.273 0.000 0.196 292 E C 0.568 177.159 176.600 -0.015 0.000 1.028 292 E CA 0.052 56.443 56.400 -0.015 0.000 0.864 292 E CB -0.280 29.412 29.700 -0.014 0.000 0.813 292 E HN 0.248 nan 8.360 nan 0.000 0.514 293 D N 1.296 121.685 120.400 -0.019 0.000 2.586 293 D HA -0.085 4.391 4.640 -0.273 0.000 0.234 293 D C 1.248 177.539 176.300 -0.015 0.000 1.132 293 D CA 0.312 54.302 54.000 -0.018 0.000 0.860 293 D CB 0.988 41.775 40.800 -0.021 0.000 1.159 293 D HN 0.019 nan 8.370 nan 0.000 0.490 294 S N 2.285 117.977 115.700 -0.013 0.000 2.374 294 S HA -0.273 4.034 4.470 -0.273 0.000 0.227 294 S C 1.915 176.507 174.600 -0.012 0.000 1.037 294 S CA 1.478 59.671 58.200 -0.012 0.000 1.024 294 S CB -0.590 62.603 63.200 -0.011 0.000 0.861 294 S HN 0.529 nan 8.310 nan 0.000 0.456 295 S N 0.292 115.984 115.700 -0.013 0.000 2.595 295 S HA 0.058 4.365 4.470 -0.273 0.000 0.235 295 S C 0.949 175.542 174.600 -0.013 0.000 0.974 295 S CA 0.193 58.385 58.200 -0.013 0.000 0.942 295 S CB -1.409 61.783 63.200 -0.013 0.000 0.766 295 S HN 0.650 nan 8.310 nan 0.000 0.536 296 c N 0.000 118.592 118.600 -0.013 0.000 2.653 296 c HA 0.000 4.406 4.570 -0.273 0.000 0.325 296 c CA 0.000 56.322 56.329 -0.011 0.000 1.963 296 c CB 0.000 42.501 42.510 -0.016 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568