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 3b8n_1_E DATA FIRST_RESID 65 DATA SEQUENCE WTSAAVVTPP EPVQWQELEK TFTKLRVLDL DIKIDRTEAF NLFIKKFQSV DATA SEQUENCE SLLEEYLRSS PYVMDQXXXX XXXXLDLHRA IVALSEKMKA VDDXXXXXXX DATA SEQUENCE XXSLYTSWTL SFTAPTSEEA QTVLSGYIDY ISALVVKESI ENVRNKLEIK DATA SEQUENCE TQFEKEKLAQ DRIKMKNQLD ANIQRLNYSL DIANAAGIKK PVYXXXXXXX DATA SEQUENCE XDPDFSISLG ADGIERKLEI EKAVTDVAEL NGELRNRQYL VEQLTKANIN DATA SEQUENCE DVNFTPFKYQ LSPSLP 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 65 W HA 0.000 nan 4.660 nan 0.000 0.303 65 W C 0.000 176.507 176.519 -0.019 0.000 1.175 65 W CA 0.000 57.344 57.345 -0.001 0.000 1.226 65 W CB 0.000 29.454 29.460 -0.010 0.000 1.126 66 T N 2.118 116.511 114.554 -0.267 0.000 2.840 66 T HA 0.459 4.809 4.350 -0.001 0.000 0.287 66 T C -0.545 174.115 174.700 -0.067 0.000 0.991 66 T CA -0.406 61.553 62.100 -0.235 0.000 0.964 66 T CB 1.885 70.549 68.868 -0.341 0.000 0.954 66 T HN 0.105 nan 8.240 nan 0.000 0.438 67 S N 2.200 117.914 115.700 0.024 0.000 2.508 67 S HA 0.809 5.279 4.470 -0.001 0.000 0.284 67 S C -0.344 174.306 174.600 0.083 0.000 1.192 67 S CA -0.537 57.706 58.200 0.072 0.000 1.070 67 S CB 0.483 63.763 63.200 0.133 0.000 1.004 67 S HN 0.937 nan 8.310 nan 0.000 0.493 68 A N 2.813 125.668 122.820 0.058 0.000 2.454 68 A HA 0.931 5.250 4.320 -0.001 0.000 0.302 68 A C -0.712 176.908 177.584 0.060 0.000 1.079 68 A CA -0.557 51.519 52.037 0.065 0.000 0.731 68 A CB 1.600 20.621 19.000 0.034 0.000 1.299 68 A HN 1.376 nan 8.150 nan 0.000 0.413 69 A N 0.791 123.663 122.820 0.086 0.000 2.422 69 A HA 0.693 5.013 4.320 -0.001 0.000 0.302 69 A C -1.116 176.544 177.584 0.128 0.000 1.041 69 A CA -0.439 51.658 52.037 0.102 0.000 0.708 69 A CB 1.398 20.507 19.000 0.182 0.000 1.257 69 A HN 1.276 nan 8.150 nan 0.000 0.414 70 V N 2.072 122.082 119.914 0.158 0.000 2.435 70 V HA 0.641 4.761 4.120 -0.001 0.000 0.290 70 V C -0.371 175.866 176.094 0.239 0.000 1.030 70 V CA -0.497 61.909 62.300 0.177 0.000 0.881 70 V CB 1.447 33.359 31.823 0.149 0.000 0.983 70 V HN 0.701 nan 8.190 nan 0.000 0.445 71 V N 3.483 123.525 119.914 0.213 0.000 2.709 71 V HA 0.731 4.851 4.120 -0.001 0.000 0.308 71 V C -0.263 176.021 176.094 0.317 0.000 1.062 71 V CA -0.173 62.223 62.300 0.161 0.000 0.901 71 V CB 2.564 34.313 31.823 -0.122 0.000 1.003 71 V HN 0.977 nan 8.190 nan 0.000 0.425 72 T N 5.802 120.499 114.554 0.239 0.000 2.900 72 T HA 0.596 4.946 4.350 -0.001 0.000 0.303 72 T C -2.997 171.519 174.700 -0.307 0.000 1.142 72 T CA -1.864 60.216 62.100 -0.033 0.000 1.007 72 T CB 2.389 71.285 68.868 0.048 0.000 1.156 72 T HN 0.376 nan 8.240 nan 0.000 0.490 73 P HA 0.161 nan 4.420 nan 0.000 0.265 73 P C -2.489 174.662 177.300 -0.250 0.000 1.187 73 P CA -0.763 61.952 63.100 -0.641 0.000 0.766 73 P CB -0.243 31.076 31.700 -0.634 0.000 0.820 74 P HA 0.041 nan 4.420 nan 0.000 0.272 74 P C -0.365 176.782 177.300 -0.254 0.000 1.223 74 P CA 0.254 63.258 63.100 -0.161 0.000 0.784 74 P CB 0.749 32.394 31.700 -0.092 0.000 0.923 75 E N 2.501 122.606 120.200 -0.158 0.000 2.283 75 E HA 0.167 4.516 4.350 -0.001 0.000 0.271 75 E C -1.725 174.801 176.600 -0.123 0.000 1.031 75 E CA -1.813 54.500 56.400 -0.146 0.000 0.868 75 E CB 0.060 29.708 29.700 -0.086 0.000 1.094 75 E HN 0.285 nan 8.360 nan 0.000 0.401 76 P HA -0.199 nan 4.420 nan 0.000 0.217 76 P C 1.576 178.905 177.300 0.048 0.000 1.151 76 P CA 1.206 64.269 63.100 -0.062 0.000 0.849 76 P CB -0.014 31.652 31.700 -0.056 0.000 0.787 77 V N -1.882 118.048 119.914 0.026 0.000 2.720 77 V HA -0.251 3.869 4.120 -0.001 0.000 0.256 77 V C 1.738 177.881 176.094 0.082 0.000 1.082 77 V CA 1.666 63.991 62.300 0.042 0.000 1.101 77 V CB -1.583 30.249 31.823 0.015 0.000 0.693 77 V HN 0.184 nan 8.190 nan 0.000 0.479 78 Q N -1.560 118.323 119.800 0.138 0.000 2.432 78 Q HA 0.028 4.368 4.340 -0.001 0.000 0.205 78 Q C 1.785 177.975 176.000 0.316 0.000 0.945 78 Q CA 0.975 56.901 55.803 0.205 0.000 0.924 78 Q CB -0.049 28.830 28.738 0.236 0.000 1.016 78 Q HN 0.840 nan 8.270 nan 0.000 0.503 79 W N 0.918 122.166 121.300 -0.087 0.000 3.290 79 W HA 0.020 4.680 4.660 -0.001 0.000 0.287 79 W C 1.614 178.040 176.519 -0.155 0.000 1.288 79 W CA -0.035 57.224 57.345 -0.143 0.000 1.725 79 W CB 0.701 30.098 29.460 -0.105 0.000 1.103 79 W HN 0.270 nan 8.180 nan 0.000 0.670 80 Q N 1.320 121.151 119.800 0.051 0.000 2.061 80 Q HA -0.236 4.103 4.340 -0.001 0.000 0.204 80 Q C 1.888 177.817 176.000 -0.117 0.000 0.984 80 Q CA 1.827 57.621 55.803 -0.016 0.000 0.846 80 Q CB -0.451 28.285 28.738 -0.003 0.000 0.902 80 Q HN 0.053 nan 8.270 nan 0.000 0.421 81 E N 0.052 120.159 120.200 -0.154 0.000 2.048 81 E HA -0.205 4.145 4.350 -0.001 0.000 0.202 81 E C 2.119 178.501 176.600 -0.363 0.000 1.021 81 E CA 1.518 57.791 56.400 -0.213 0.000 0.825 81 E CB -0.532 29.051 29.700 -0.194 0.000 0.756 81 E HN 0.425 nan 8.360 nan 0.000 0.454 82 L N 0.421 121.300 121.223 -0.573 0.000 2.083 82 L HA -0.179 4.161 4.340 -0.001 0.000 0.209 82 L C 2.496 178.718 176.870 -1.080 0.000 1.083 82 L CA 1.074 55.330 54.840 -0.972 0.000 0.752 82 L CB -0.283 40.950 42.059 -1.377 0.000 0.899 82 L HN 0.065 nan 8.230 nan 0.000 0.433 83 E N 0.445 120.316 120.200 -0.548 0.000 2.106 83 E HA -0.183 4.166 4.350 -0.001 0.000 0.192 83 E C 2.099 178.605 176.600 -0.156 0.000 0.984 83 E CA 1.119 57.391 56.400 -0.214 0.000 0.806 83 E CB 0.096 29.809 29.700 0.021 0.000 0.750 83 E HN 0.276 nan 8.360 nan 0.000 0.458 84 K N -0.695 119.595 120.400 -0.184 0.000 2.057 84 K HA -0.108 4.211 4.320 -0.001 0.000 0.207 84 K C 2.144 178.666 176.600 -0.130 0.000 1.049 84 K CA 1.743 57.958 56.287 -0.120 0.000 0.931 84 K CB -0.262 32.171 32.500 -0.112 0.000 0.714 84 K HN 0.147 nan 8.250 nan 0.000 0.440 85 T N 1.106 115.513 114.554 -0.244 0.000 2.821 85 T HA -0.073 4.276 4.350 -0.001 0.000 0.267 85 T C 1.652 176.314 174.700 -0.063 0.000 1.046 85 T CA 1.127 63.108 62.100 -0.200 0.000 1.139 85 T CB -0.342 68.352 68.868 -0.290 0.000 0.871 85 T HN 0.186 nan 8.240 nan 0.000 0.454 86 F N 1.372 121.281 119.950 -0.067 0.000 2.333 86 F HA -0.106 4.421 4.527 -0.001 0.000 0.300 86 F C 2.752 178.533 175.800 -0.032 0.000 1.083 86 F CA 0.338 58.309 58.000 -0.048 0.000 1.395 86 F CB -0.540 38.436 39.000 -0.040 0.000 1.056 86 F HN 0.137 nan 8.300 nan 0.000 0.529 87 T N -0.568 114.068 114.554 0.137 0.000 2.894 87 T HA -0.097 4.253 4.350 -0.001 0.000 0.258 87 T C 1.787 176.514 174.700 0.046 0.000 1.043 87 T CA 0.726 62.874 62.100 0.079 0.000 1.141 87 T CB -0.068 68.829 68.868 0.047 0.000 0.873 87 T HN 0.070 nan 8.240 nan 0.000 0.449 88 K N 0.795 121.211 120.400 0.027 0.000 2.059 88 K HA -0.074 4.246 4.320 -0.001 0.000 0.212 88 K C 1.974 178.586 176.600 0.020 0.000 1.050 88 K CA 1.352 57.647 56.287 0.013 0.000 0.927 88 K CB -0.293 32.206 32.500 -0.002 0.000 0.714 88 K HN 0.280 nan 8.250 nan 0.000 0.447 89 L N -0.490 120.760 121.223 0.044 0.000 2.179 89 L HA -0.031 4.308 4.340 -0.001 0.000 0.208 89 L C 2.472 179.358 176.870 0.028 0.000 1.096 89 L CA 0.595 55.458 54.840 0.038 0.000 0.779 89 L CB -0.248 41.849 42.059 0.064 0.000 0.922 89 L HN 0.111 nan 8.230 nan 0.000 0.443 90 R N 0.229 120.753 120.500 0.040 0.000 2.091 90 R HA -0.142 4.198 4.340 -0.001 0.000 0.238 90 R C 2.182 178.491 176.300 0.015 0.000 1.136 90 R CA 1.335 57.450 56.100 0.024 0.000 0.959 90 R CB -0.276 30.045 30.300 0.035 0.000 0.856 90 R HN 0.091 nan 8.270 nan 0.000 0.437 91 V N 0.575 120.499 119.914 0.016 0.000 2.407 91 V HA -0.188 3.932 4.120 -0.001 0.000 0.248 91 V C 1.493 177.585 176.094 -0.003 0.000 1.055 91 V CA 1.194 63.500 62.300 0.010 0.000 1.049 91 V CB -0.303 31.526 31.823 0.011 0.000 0.662 91 V HN 0.277 nan 8.190 nan 0.000 0.455 92 L N 0.533 121.748 121.223 -0.013 0.000 2.682 92 L HA 0.168 4.508 4.340 -0.001 0.000 0.240 92 L C 0.951 177.812 176.870 -0.014 0.000 1.178 92 L CA 1.069 55.890 54.840 -0.031 0.000 0.970 92 L CB -1.685 40.349 42.059 -0.041 0.000 1.179 92 L HN 0.579 nan 8.230 nan 0.000 0.435 93 D N -0.748 119.650 120.400 -0.003 0.000 2.945 93 D HA -0.264 4.375 4.640 -0.001 0.000 0.225 93 D C -0.114 176.187 176.300 0.000 0.000 1.158 93 D CA 0.675 54.677 54.000 0.003 0.000 0.805 93 D CB -1.058 39.750 40.800 0.012 0.000 1.098 93 D HN 0.230 nan 8.370 nan 0.000 0.426 94 L N 0.827 122.048 121.223 -0.003 0.000 2.318 94 L HA 0.351 4.690 4.340 -0.001 0.000 0.277 94 L C -0.547 176.308 176.870 -0.024 0.000 1.008 94 L CA -0.738 54.095 54.840 -0.012 0.000 0.846 94 L CB 1.117 43.173 42.059 -0.004 0.000 1.220 94 L HN -0.058 nan 8.230 nan 0.000 0.423 95 D N 5.009 125.382 120.400 -0.044 0.000 2.380 95 D HA 0.358 4.998 4.640 -0.001 0.000 0.230 95 D C -0.641 175.583 176.300 -0.126 0.000 1.154 95 D CA -0.054 53.904 54.000 -0.070 0.000 0.859 95 D CB 0.965 41.729 40.800 -0.060 0.000 1.045 95 D HN 0.145 nan 8.370 nan 0.000 0.495 96 I N 3.099 123.546 120.570 -0.205 0.000 2.582 96 I HA 0.345 4.515 4.170 -0.001 0.000 0.292 96 I C 0.010 175.640 176.117 -0.813 0.000 1.066 96 I CA -0.777 60.314 61.300 -0.348 0.000 1.053 96 I CB 1.856 39.731 38.000 -0.210 0.000 1.241 96 I HN 0.160 nan 8.210 nan 0.000 0.421 97 K N 5.925 125.910 120.400 -0.692 0.000 2.435 97 K HA 0.696 5.016 4.320 -0.001 0.000 0.251 97 K C -1.122 175.236 176.600 -0.402 0.000 0.954 97 K CA -0.689 55.112 56.287 -0.809 0.000 0.820 97 K CB 2.982 35.281 32.500 -0.335 0.000 1.292 97 K HN 0.369 nan 8.250 nan 0.000 0.436 98 I N 1.876 122.404 120.570 -0.070 0.000 2.390 98 I HA 0.084 4.254 4.170 -0.001 0.000 0.283 98 I C -0.336 176.001 176.117 0.368 0.000 1.016 98 I CA -0.623 60.807 61.300 0.217 0.000 1.151 98 I CB 1.226 39.390 38.000 0.272 0.000 1.293 98 I HN 0.564 nan 8.210 nan 0.000 0.458 99 D N 6.476 126.984 120.400 0.181 0.000 2.417 99 D HA 0.045 4.684 4.640 -0.001 0.000 0.250 99 D C 1.185 177.532 176.300 0.078 0.000 1.166 99 D CA 0.134 54.190 54.000 0.094 0.000 0.881 99 D CB 1.144 41.963 40.800 0.031 0.000 1.164 99 D HN 0.498 nan 8.370 nan 0.000 0.467 100 R N 1.844 122.220 120.500 -0.206 0.000 2.091 100 R HA -0.126 4.214 4.340 -0.001 0.000 0.238 100 R C 2.053 178.266 176.300 -0.146 0.000 1.136 100 R CA 1.596 57.396 56.100 -0.499 0.000 0.959 100 R CB -0.207 29.548 30.300 -0.907 0.000 0.856 100 R HN 0.477 nan 8.270 nan 0.000 0.437 101 T N 0.692 115.195 114.554 -0.086 0.000 2.821 101 T HA -0.093 4.256 4.350 -0.001 0.000 0.267 101 T C 1.490 176.277 174.700 0.145 0.000 1.046 101 T CA 1.154 63.265 62.100 0.018 0.000 1.139 101 T CB -0.020 68.840 68.868 -0.014 0.000 0.871 101 T HN 0.366 nan 8.240 nan 0.000 0.454 102 E N 1.068 121.336 120.200 0.114 0.000 2.106 102 E HA -0.046 4.303 4.350 -0.001 0.000 0.192 102 E C 2.558 179.267 176.600 0.181 0.000 0.984 102 E CA 0.899 57.377 56.400 0.131 0.000 0.806 102 E CB -0.185 29.575 29.700 0.099 0.000 0.750 102 E HN 0.453 nan 8.360 nan 0.000 0.458 103 A N 1.338 124.309 122.820 0.252 0.000 1.883 103 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 103 A C 2.004 179.778 177.584 0.317 0.000 1.186 103 A CA 1.289 53.531 52.037 0.342 0.000 0.624 103 A CB -0.830 18.510 19.000 0.567 0.000 0.822 103 A HN 0.341 nan 8.150 nan 0.000 0.444 104 F N 1.372 121.408 119.950 0.143 0.000 2.069 104 F HA -0.237 4.290 4.527 -0.001 0.000 0.298 104 F C 2.026 177.866 175.800 0.066 0.000 1.113 104 F CA 2.297 60.353 58.000 0.093 0.000 1.214 104 F CB -0.572 38.436 39.000 0.013 0.000 0.978 104 F HN 0.332 nan 8.300 nan 0.000 0.474 105 N N 0.131 118.899 118.700 0.114 0.000 2.223 105 N HA -0.199 4.541 4.740 -0.001 0.000 0.185 105 N C 1.748 177.189 175.510 -0.116 0.000 1.016 105 N CA 0.979 53.990 53.050 -0.064 0.000 0.863 105 N CB -0.211 38.315 38.487 0.065 0.000 0.983 105 N HN 0.268 nan 8.380 nan 0.000 0.429 106 L N 0.578 121.796 121.223 -0.009 0.000 2.056 106 L HA -0.055 4.284 4.340 -0.001 0.000 0.207 106 L C 1.892 178.727 176.870 -0.058 0.000 1.078 106 L CA 1.360 56.194 54.840 -0.009 0.000 0.749 106 L CB -0.838 41.259 42.059 0.064 0.000 0.901 106 L HN 0.087 nan 8.230 nan 0.000 0.433 107 F N -0.126 119.711 119.950 -0.189 0.000 2.095 107 F HA -0.270 4.257 4.527 -0.001 0.000 0.298 107 F C 2.216 177.811 175.800 -0.343 0.000 1.104 107 F CA 1.840 59.697 58.000 -0.237 0.000 1.232 107 F CB -0.225 38.640 39.000 -0.224 0.000 0.987 107 F HN 0.046 nan 8.300 nan 0.000 0.475 108 I N 0.972 121.233 120.570 -0.514 0.000 2.163 108 I HA -0.306 3.863 4.170 -0.001 0.000 0.243 108 I C 2.472 178.320 176.117 -0.448 0.000 1.085 108 I CA 1.693 62.562 61.300 -0.718 0.000 1.347 108 I CB -1.400 35.940 38.000 -1.101 0.000 1.044 108 I HN 0.289 nan 8.210 nan 0.000 0.408 109 K N 1.374 121.584 120.400 -0.316 0.000 2.032 109 K HA -0.206 4.114 4.320 -0.001 0.000 0.209 109 K C 2.116 178.638 176.600 -0.131 0.000 1.048 109 K CA 1.515 57.702 56.287 -0.167 0.000 0.927 109 K CB 0.045 32.480 32.500 -0.109 0.000 0.712 109 K HN 0.244 nan 8.250 nan 0.000 0.441 110 K N -0.293 119.998 120.400 -0.180 0.000 2.097 110 K HA -0.146 4.174 4.320 -0.001 0.000 0.205 110 K C 2.038 178.545 176.600 -0.156 0.000 1.050 110 K CA 1.351 57.542 56.287 -0.160 0.000 0.938 110 K CB -0.265 32.114 32.500 -0.202 0.000 0.718 110 K HN 0.139 nan 8.250 nan 0.000 0.442 111 F N 2.658 122.323 119.950 -0.475 0.000 2.126 111 F HA -0.241 4.285 4.527 -0.001 0.000 0.299 111 F C 2.107 177.879 175.800 -0.047 0.000 1.096 111 F CA 1.618 59.375 58.000 -0.405 0.000 1.255 111 F CB 0.027 38.624 39.000 -0.671 0.000 0.997 111 F HN 0.040 nan 8.300 nan 0.000 0.479 112 Q N -0.497 119.377 119.800 0.123 0.000 2.488 112 Q HA -0.063 4.277 4.340 -0.001 0.000 0.211 112 Q C 0.844 176.870 176.000 0.044 0.000 0.967 112 Q CA 0.520 56.393 55.803 0.117 0.000 0.926 112 Q CB -0.162 28.641 28.738 0.109 0.000 0.992 112 Q HN 0.235 nan 8.270 nan 0.000 0.506 113 S N 0.381 116.093 115.700 0.020 0.000 2.443 113 S HA 0.075 4.544 4.470 -0.001 0.000 0.284 113 S C 1.274 175.885 174.600 0.018 0.000 1.206 113 S CA -0.549 57.664 58.200 0.021 0.000 1.074 113 S CB 0.794 64.005 63.200 0.019 0.000 0.963 113 S HN 0.074 nan 8.310 nan 0.000 0.501 114 V N 5.594 125.512 119.914 0.007 0.000 2.332 114 V HA -0.139 3.981 4.120 -0.001 0.000 0.248 114 V C 2.679 178.773 176.094 -0.001 0.000 1.055 114 V CA 2.309 64.601 62.300 -0.013 0.000 1.038 114 V CB -1.181 30.640 31.823 -0.002 0.000 0.651 114 V HN 0.879 nan 8.190 nan 0.000 0.450 115 S N -0.312 115.402 115.700 0.024 0.000 2.383 115 S HA -0.103 4.367 4.470 -0.001 0.000 0.229 115 S C 1.876 176.517 174.600 0.068 0.000 1.030 115 S CA 1.459 59.683 58.200 0.040 0.000 1.002 115 S CB -0.318 62.907 63.200 0.041 0.000 0.829 115 S HN 0.469 nan 8.310 nan 0.000 0.467 116 L N 0.700 121.982 121.223 0.098 0.000 2.093 116 L HA -0.035 4.305 4.340 -0.001 0.000 0.208 116 L C 2.328 179.346 176.870 0.245 0.000 1.085 116 L CA 0.818 55.783 54.840 0.209 0.000 0.755 116 L CB -0.424 41.760 42.059 0.208 0.000 0.904 116 L HN 0.323 nan 8.230 nan 0.000 0.435 117 L N -0.084 121.178 121.223 0.065 0.000 1.989 117 L HA -0.265 4.075 4.340 -0.001 0.000 0.211 117 L C 2.595 179.390 176.870 -0.126 0.000 1.071 117 L CA 1.609 56.312 54.840 -0.230 0.000 0.749 117 L CB -0.178 41.649 42.059 -0.388 0.000 0.890 117 L HN 0.319 nan 8.230 nan 0.000 0.431 118 E N -0.342 119.820 120.200 -0.063 0.000 2.058 118 E HA -0.309 4.041 4.350 -0.001 0.000 0.194 118 E C 2.015 178.593 176.600 -0.038 0.000 0.997 118 E CA 1.662 58.038 56.400 -0.040 0.000 0.801 118 E CB -0.113 29.590 29.700 0.004 0.000 0.746 118 E HN 0.521 nan 8.360 nan 0.000 0.450 119 E N -0.285 119.920 120.200 0.009 0.000 2.160 119 E HA -0.221 4.129 4.350 -0.001 0.000 0.195 119 E C 1.795 178.339 176.600 -0.093 0.000 0.991 119 E CA 0.953 57.359 56.400 0.010 0.000 0.810 119 E CB -0.102 29.665 29.700 0.112 0.000 0.742 119 E HN 0.296 nan 8.360 nan 0.000 0.466 120 Y N 1.010 121.117 120.300 -0.323 0.000 2.109 120 Y HA -0.189 4.360 4.550 -0.001 0.000 0.285 120 Y C 1.824 177.520 175.900 -0.339 0.000 1.131 120 Y CA 1.452 59.190 58.100 -0.604 0.000 1.121 120 Y CB -0.400 37.616 38.460 -0.740 0.000 0.987 120 Y HN -0.078 nan 8.280 nan 0.000 0.495 121 L N 0.303 121.248 121.223 -0.464 0.000 2.013 121 L HA -0.291 4.049 4.340 -0.001 0.000 0.212 121 L C 2.660 179.343 176.870 -0.311 0.000 1.073 121 L CA 1.987 56.575 54.840 -0.420 0.000 0.753 121 L CB -0.741 41.199 42.059 -0.198 0.000 0.890 121 L HN 0.136 nan 8.230 nan 0.000 0.432 122 R N -0.041 120.338 120.500 -0.202 0.000 2.105 122 R HA -0.152 4.187 4.340 -0.001 0.000 0.239 122 R C 2.447 178.654 176.300 -0.154 0.000 1.135 122 R CA 1.778 57.798 56.100 -0.133 0.000 0.967 122 R CB -0.535 29.721 30.300 -0.073 0.000 0.861 122 R HN 0.532 nan 8.270 nan 0.000 0.442 123 S N -0.289 115.285 115.700 -0.211 0.000 2.558 123 S HA 0.012 4.482 4.470 -0.001 0.000 0.217 123 S C 0.847 175.321 174.600 -0.209 0.000 0.975 123 S CA -0.265 57.835 58.200 -0.167 0.000 0.912 123 S CB 0.335 63.461 63.200 -0.124 0.000 0.776 123 S HN 0.067 nan 8.310 nan 0.000 0.526 124 S N 2.903 118.401 115.700 -0.336 0.000 2.400 124 S HA 0.393 4.863 4.470 -0.001 0.000 0.295 124 S C -1.661 172.866 174.600 -0.123 0.000 1.113 124 S CA -1.585 56.429 58.200 -0.309 0.000 1.064 124 S CB 0.795 63.658 63.200 -0.562 0.000 0.990 124 S HN 0.127 nan 8.310 nan 0.000 0.502 125 P HA -0.151 nan 4.420 nan 0.000 0.216 125 P C 0.991 178.298 177.300 0.013 0.000 1.153 125 P CA 1.078 64.170 63.100 -0.013 0.000 0.858 125 P CB -0.111 31.598 31.700 0.014 0.000 0.789 126 Y N 0.520 120.781 120.300 -0.065 0.000 2.053 126 Y HA -0.280 4.270 4.550 -0.000 0.000 0.277 126 Y C 2.175 178.044 175.900 -0.052 0.000 1.159 126 Y CA 1.667 59.742 58.100 -0.042 0.000 1.125 126 Y CB -1.029 37.417 38.460 -0.023 0.000 0.969 126 Y HN -0.295 nan 8.280 nan 0.000 0.492 127 V N 0.372 120.383 119.914 0.162 0.000 2.332 127 V HA -0.388 3.732 4.120 -0.001 0.000 0.248 127 V C 2.408 178.472 176.094 -0.050 0.000 1.055 127 V CA 2.011 64.347 62.300 0.060 0.000 1.038 127 V CB -0.703 31.110 31.823 -0.018 0.000 0.651 127 V HN 0.489 nan 8.190 nan 0.000 0.450 128 M N -0.333 119.227 119.600 -0.066 0.000 2.106 128 M HA -0.205 4.275 4.480 -0.001 0.000 0.259 128 M C 1.963 178.218 176.300 -0.076 0.000 1.068 128 M CA 1.752 57.011 55.300 -0.067 0.000 1.100 128 M CB -1.514 31.049 32.600 -0.062 0.000 1.351 128 M HN 0.391 nan 8.290 nan 0.000 0.404 129 D N 0.485 120.819 120.400 -0.110 0.000 2.137 129 D HA -0.137 4.502 4.640 -0.001 0.000 0.189 129 D C 1.162 177.397 176.300 -0.108 0.000 0.998 129 D CA 1.086 55.012 54.000 -0.123 0.000 0.839 129 D CB -0.376 40.310 40.800 -0.189 0.000 0.962 129 D HN 0.505 nan 8.370 nan 0.000 0.446 140 D N 0.163 120.579 120.400 0.026 0.000 2.263 140 D HA -0.132 4.508 4.640 -0.001 0.000 0.208 140 D C 2.033 178.356 176.300 0.039 0.000 0.971 140 D CA 0.900 54.918 54.000 0.030 0.000 0.867 140 D CB 0.282 41.090 40.800 0.014 0.000 0.929 140 D HN 0.394 nan 8.370 nan 0.000 0.492 141 L N 0.311 121.557 121.223 0.038 0.000 2.077 141 L HA -0.373 3.967 4.340 -0.001 0.000 0.231 141 L C 2.396 179.311 176.870 0.075 0.000 1.100 141 L CA 2.073 56.938 54.840 0.042 0.000 0.819 141 L CB -0.392 41.688 42.059 0.036 0.000 0.913 141 L HN 0.361 nan 8.230 nan 0.000 0.446 142 H N -0.453 118.609 119.070 -0.013 0.000 2.265 142 H HA -0.277 4.278 4.556 -0.001 0.000 0.293 142 H C 2.418 177.741 175.328 -0.009 0.000 1.089 142 H CA 2.238 58.278 56.048 -0.012 0.000 1.244 142 H CB 0.121 29.877 29.762 -0.010 0.000 1.355 142 H HN 0.219 nan 8.280 nan 0.000 0.485 143 R N 0.338 120.775 120.500 -0.106 0.000 2.133 143 R HA -0.150 4.189 4.340 -0.001 0.000 0.247 143 R C 2.577 178.820 176.300 -0.095 0.000 1.151 143 R CA 1.351 57.366 56.100 -0.143 0.000 0.971 143 R CB -0.511 29.754 30.300 -0.059 0.000 0.866 143 R HN 0.422 nan 8.270 nan 0.000 0.447 144 A N 0.870 123.663 122.820 -0.044 0.000 1.855 144 A HA -0.131 4.188 4.320 -0.001 0.000 0.215 144 A C 2.011 179.581 177.584 -0.023 0.000 1.191 144 A CA 1.334 53.358 52.037 -0.021 0.000 0.613 144 A CB -0.468 18.530 19.000 -0.003 0.000 0.829 144 A HN 0.124 nan 8.150 nan 0.000 0.442 145 I N 0.144 120.698 120.570 -0.027 0.000 2.118 145 I HA -0.234 3.936 4.170 -0.001 0.000 0.241 145 I C 2.517 178.605 176.117 -0.049 0.000 1.070 145 I CA 1.498 62.783 61.300 -0.025 0.000 1.327 145 I CB -1.520 36.480 38.000 -0.001 0.000 1.034 145 I HN 0.140 nan 8.210 nan 0.000 0.405 146 V N 1.416 121.263 119.914 -0.112 0.000 2.332 146 V HA -0.281 3.839 4.120 -0.001 0.000 0.248 146 V C 2.829 178.886 176.094 -0.061 0.000 1.055 146 V CA 1.998 64.227 62.300 -0.118 0.000 1.038 146 V CB -1.095 30.598 31.823 -0.216 0.000 0.651 146 V HN 0.506 nan 8.190 nan 0.000 0.450 147 A N -0.865 121.926 122.820 -0.050 0.000 1.929 147 A HA -0.085 4.235 4.320 -0.001 0.000 0.216 147 A C 2.225 179.814 177.584 0.009 0.000 1.176 147 A CA 1.438 53.462 52.037 -0.022 0.000 0.628 147 A CB -0.418 18.571 19.000 -0.020 0.000 0.816 147 A HN 0.484 nan 8.150 nan 0.000 0.444 148 L N 0.368 121.611 121.223 0.034 0.000 2.027 148 L HA -0.180 4.160 4.340 -0.001 0.000 0.206 148 L C 3.028 179.986 176.870 0.147 0.000 1.074 148 L CA 1.686 56.594 54.840 0.114 0.000 0.745 148 L CB -0.334 41.811 42.059 0.143 0.000 0.898 148 L HN 0.605 nan 8.230 nan 0.000 0.433 149 S N -1.255 114.478 115.700 0.055 0.000 2.442 149 S HA -0.226 4.244 4.470 -0.001 0.000 0.236 149 S C 1.633 176.249 174.600 0.027 0.000 1.007 149 S CA 1.157 59.365 58.200 0.013 0.000 0.965 149 S CB -0.364 62.806 63.200 -0.049 0.000 0.773 149 S HN 0.419 nan 8.310 nan 0.000 0.504 150 E N 1.019 121.235 120.200 0.025 0.000 2.418 150 E HA 0.069 4.419 4.350 -0.001 0.000 0.197 150 E C 1.452 178.066 176.600 0.024 0.000 1.026 150 E CA 0.587 56.997 56.400 0.017 0.000 0.862 150 E CB 0.054 29.754 29.700 0.000 0.000 0.799 150 E HN 0.589 nan 8.360 nan 0.000 0.518 151 K N -0.467 119.957 120.400 0.040 0.000 2.358 151 K HA 0.170 4.489 4.320 -0.001 0.000 0.197 151 K C -0.104 176.560 176.600 0.106 0.000 1.025 151 K CA -0.137 56.125 56.287 -0.043 0.000 1.104 151 K CB 0.581 32.924 32.500 -0.261 0.000 0.855 151 K HN 0.002 nan 8.250 nan 0.000 0.531 152 M N 2.512 122.276 119.600 0.274 0.000 2.120 152 M HA 0.165 4.644 4.480 -0.001 0.000 0.354 152 M C -0.543 175.891 176.300 0.223 0.000 1.287 152 M CA 0.329 55.811 55.300 0.303 0.000 1.103 152 M CB 0.669 33.282 32.600 0.021 0.000 1.623 152 M HN -0.034 nan 8.290 nan 0.000 0.471 153 K N 2.462 123.042 120.400 0.301 0.000 2.385 153 K HA 0.896 5.216 4.320 -0.001 0.000 0.248 153 K C -1.212 175.624 176.600 0.394 0.000 0.955 153 K CA -0.923 55.527 56.287 0.271 0.000 0.816 153 K CB 2.314 34.905 32.500 0.151 0.000 1.250 153 K HN 0.588 nan 8.250 nan 0.000 0.434 154 A N 1.402 124.440 122.820 0.363 0.000 2.359 154 A HA 0.651 4.970 4.320 -0.001 0.000 0.303 154 A C -0.938 176.824 177.584 0.296 0.000 1.066 154 A CA -0.701 51.553 52.037 0.362 0.000 0.730 154 A CB 1.203 20.466 19.000 0.439 0.000 1.211 154 A HN 0.382 nan 8.150 nan 0.000 0.439 155 V N 1.019 121.020 119.914 0.144 0.000 2.789 155 V HA 0.449 4.569 4.120 -0.001 0.000 0.311 155 V C -0.613 175.062 176.094 -0.697 0.000 1.073 155 V CA -0.953 61.217 62.300 -0.217 0.000 0.921 155 V CB 1.954 33.686 31.823 -0.151 0.000 1.009 155 V HN 0.906 nan 8.190 nan 0.000 0.426 156 D N 2.217 121.829 120.400 -1.314 0.000 2.351 156 D HA 0.153 4.793 4.640 -0.001 0.000 0.251 156 D C -0.410 175.522 176.300 -0.614 0.000 1.137 156 D CA 0.058 53.181 54.000 -1.461 0.000 0.879 156 D CB 1.264 41.340 40.800 -1.206 0.000 1.181 156 D HN 0.590 nan 8.370 nan 0.000 0.448 168 L N 4.512 125.637 121.223 -0.162 0.000 2.109 168 L HA 0.330 4.670 4.340 -0.001 0.000 0.207 168 L C 0.107 177.018 176.870 0.068 0.000 1.086 168 L CA 1.743 56.576 54.840 -0.011 0.000 0.760 168 L CB -0.229 41.911 42.059 0.135 0.000 0.910 168 L HN 0.786 nan 8.230 nan 0.000 0.437 169 Y N -4.634 115.648 120.300 -0.031 0.000 2.571 169 Y HA 0.572 5.122 4.550 -0.001 0.000 0.341 169 Y C -0.117 175.760 175.900 -0.038 0.000 1.076 169 Y CA -1.586 56.485 58.100 -0.049 0.000 1.029 169 Y CB -0.025 38.400 38.460 -0.060 0.000 1.308 169 Y HN -0.372 nan 8.280 nan 0.000 0.461 170 T N 2.990 117.564 114.554 0.033 0.000 2.919 170 T HA 0.513 4.862 4.350 -0.001 0.000 0.302 170 T C -0.334 174.432 174.700 0.110 0.000 1.031 170 T CA 0.121 62.236 62.100 0.026 0.000 1.127 170 T CB 0.277 69.163 68.868 0.030 0.000 0.952 170 T HN 0.816 nan 8.240 nan 0.000 0.540 171 S N 1.115 116.924 115.700 0.182 0.000 2.537 171 S HA 0.662 5.131 4.470 -0.001 0.000 0.271 171 S C -2.032 172.806 174.600 0.397 0.000 1.148 171 S CA -1.217 57.167 58.200 0.308 0.000 0.868 171 S CB 1.022 64.355 63.200 0.222 0.000 1.115 171 S HN 0.651 nan 8.310 nan 0.000 0.461 172 W N 0.889 122.293 121.300 0.173 0.000 2.844 172 W HA 0.626 5.286 4.660 -0.001 0.000 0.340 172 W C -0.563 175.979 176.519 0.040 0.000 1.093 172 W CA -0.476 56.926 57.345 0.095 0.000 1.212 172 W CB 2.153 31.662 29.460 0.082 0.000 1.422 172 W HN 0.670 nan 8.180 nan 0.000 0.515 173 T N 4.278 118.932 114.554 0.167 0.000 2.743 173 T HA 0.556 4.906 4.350 -0.001 0.000 0.292 173 T C -0.286 174.477 174.700 0.105 0.000 0.972 173 T CA -0.553 61.611 62.100 0.107 0.000 0.967 173 T CB 0.075 68.971 68.868 0.046 0.000 0.926 173 T HN 0.060 nan 8.240 nan 0.000 0.459 174 L N 3.614 124.875 121.223 0.063 0.000 2.295 174 L HA 0.686 5.026 4.340 -0.001 0.000 0.285 174 L C 0.450 177.418 176.870 0.163 0.000 1.035 174 L CA -0.657 54.205 54.840 0.036 0.000 0.806 174 L CB 1.204 43.128 42.059 -0.225 0.000 1.214 174 L HN 0.714 nan 8.230 nan 0.000 0.426 175 S N 1.936 117.786 115.700 0.250 0.000 2.564 175 S HA 0.758 5.228 4.470 -0.001 0.000 0.274 175 S C -1.150 173.651 174.600 0.336 0.000 1.124 175 S CA -0.744 57.593 58.200 0.227 0.000 0.869 175 S CB 2.463 65.728 63.200 0.108 0.000 1.105 175 S HN 0.394 nan 8.310 nan 0.000 0.472 176 F N 1.805 121.815 119.950 0.099 0.000 2.569 176 F HA 0.681 5.208 4.527 -0.001 0.000 0.312 176 F C -0.367 175.448 175.800 0.026 0.000 1.109 176 F CA -0.121 57.921 58.000 0.071 0.000 0.919 176 F CB 2.258 41.313 39.000 0.092 0.000 1.211 176 F HN 0.931 nan 8.300 nan 0.000 0.446 177 T N 3.189 117.288 114.554 -0.758 0.000 2.797 177 T HA 0.936 5.285 4.350 -0.001 0.000 0.279 177 T C -0.878 173.418 174.700 -0.674 0.000 0.991 177 T CA -0.183 61.582 62.100 -0.559 0.000 0.979 177 T CB 1.355 69.984 68.868 -0.398 0.000 0.943 177 T HN 1.110 nan 8.240 nan 0.000 0.444 178 A N 4.368 127.061 122.820 -0.212 0.000 2.593 178 A HA 0.868 5.187 4.320 -0.001 0.000 0.290 178 A C -2.339 175.377 177.584 0.219 0.000 1.126 178 A CA -1.802 50.231 52.037 -0.007 0.000 0.695 178 A CB 0.740 19.814 19.000 0.123 0.000 1.290 178 A HN 0.554 nan 8.150 nan 0.000 0.414 179 P HA -0.081 nan 4.420 nan 0.000 0.208 179 P C 0.589 177.959 177.300 0.118 0.000 1.189 179 P CA 1.911 65.073 63.100 0.104 0.000 0.931 179 P CB -0.373 31.358 31.700 0.051 0.000 0.783 180 T N -1.215 113.414 114.554 0.125 0.000 2.900 180 T HA 0.064 4.413 4.350 -0.001 0.000 0.307 180 T C 1.389 176.200 174.700 0.185 0.000 1.065 180 T CA 0.156 62.335 62.100 0.133 0.000 1.105 180 T CB 0.726 69.676 68.868 0.135 0.000 0.979 180 T HN 0.044 nan 8.240 nan 0.000 0.544 181 S N 0.377 116.180 115.700 0.171 0.000 2.371 181 S HA -0.152 4.317 4.470 -0.001 0.000 0.224 181 S C 1.860 176.551 174.600 0.152 0.000 1.029 181 S CA 1.284 59.589 58.200 0.175 0.000 0.978 181 S CB -0.426 62.864 63.200 0.151 0.000 0.833 181 S HN 0.809 nan 8.310 nan 0.000 0.466 182 E N 0.456 120.739 120.200 0.139 0.000 2.153 182 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 182 E C 2.075 178.771 176.600 0.161 0.000 0.988 182 E CA 1.096 57.575 56.400 0.131 0.000 0.811 182 E CB -0.230 29.547 29.700 0.127 0.000 0.746 182 E HN 0.714 nan 8.360 nan 0.000 0.466 183 E N -0.065 120.270 120.200 0.223 0.000 2.072 183 E HA -0.180 4.169 4.350 -0.001 0.000 0.191 183 E C 1.968 178.733 176.600 0.274 0.000 0.985 183 E CA 0.854 57.434 56.400 0.299 0.000 0.801 183 E CB -0.077 29.832 29.700 0.348 0.000 0.750 183 E HN 0.307 nan 8.360 nan 0.000 0.452 184 A N 1.262 124.249 122.820 0.279 0.000 1.883 184 A HA -0.275 4.045 4.320 -0.001 0.000 0.217 184 A C 2.147 179.908 177.584 0.295 0.000 1.186 184 A CA 1.882 54.132 52.037 0.355 0.000 0.624 184 A CB -0.721 18.402 19.000 0.205 0.000 0.822 184 A HN 0.360 nan 8.150 nan 0.000 0.444 185 Q N -1.236 118.665 119.800 0.168 0.000 2.079 185 Q HA -0.144 4.196 4.340 -0.001 0.000 0.200 185 Q C 2.085 178.116 176.000 0.052 0.000 0.974 185 Q CA 1.926 57.793 55.803 0.107 0.000 0.840 185 Q CB -0.209 28.572 28.738 0.071 0.000 0.898 185 Q HN 0.633 nan 8.270 nan 0.000 0.430 186 T N 0.184 114.728 114.554 -0.017 0.000 2.821 186 T HA -0.088 4.262 4.350 -0.001 0.000 0.267 186 T C 1.838 176.443 174.700 -0.157 0.000 1.046 186 T CA 1.223 63.228 62.100 -0.157 0.000 1.139 186 T CB -0.051 68.570 68.868 -0.412 0.000 0.871 186 T HN 0.090 nan 8.240 nan 0.000 0.454 187 V N 1.394 121.235 119.914 -0.121 0.000 2.323 187 V HA -0.071 4.048 4.120 -0.001 0.000 0.244 187 V C 2.363 178.382 176.094 -0.126 0.000 1.041 187 V CA 1.161 63.368 62.300 -0.154 0.000 1.025 187 V CB -0.694 30.900 31.823 -0.382 0.000 0.656 187 V HN 0.314 nan 8.190 nan 0.000 0.451 188 L N 0.153 121.351 121.223 -0.041 0.000 1.989 188 L HA -0.165 4.174 4.340 -0.001 0.000 0.211 188 L C 2.600 179.550 176.870 0.133 0.000 1.071 188 L CA 2.462 57.361 54.840 0.098 0.000 0.749 188 L CB -0.922 41.270 42.059 0.222 0.000 0.890 188 L HN 0.292 nan 8.230 nan 0.000 0.431 189 S N -0.691 115.073 115.700 0.107 0.000 2.370 189 S HA -0.137 4.333 4.470 -0.001 0.000 0.226 189 S C 1.940 176.605 174.600 0.109 0.000 1.033 189 S CA 1.221 59.496 58.200 0.126 0.000 1.011 189 S CB -0.843 62.409 63.200 0.086 0.000 0.852 189 S HN 0.721 nan 8.310 nan 0.000 0.457 190 G N -0.614 108.231 108.800 0.076 0.000 2.418 190 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.217 190 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.217 190 G C 1.315 176.159 174.900 -0.093 0.000 1.158 190 G CA 0.963 46.133 45.100 0.115 0.000 0.771 190 G HN 0.590 nan 8.290 nan 0.000 0.545 191 Y N 1.182 121.186 120.300 -0.494 0.000 2.200 191 Y HA 0.066 4.615 4.550 -0.001 0.000 0.290 191 Y C 2.547 178.314 175.900 -0.221 0.000 1.137 191 Y CA 0.634 58.218 58.100 -0.860 0.000 1.163 191 Y CB -0.289 37.722 38.460 -0.748 0.000 0.988 191 Y HN 0.176 nan 8.280 nan 0.000 0.518 192 I N 0.063 120.609 120.570 -0.041 0.000 2.163 192 I HA -0.351 3.818 4.170 -0.001 0.000 0.243 192 I C 1.995 178.201 176.117 0.149 0.000 1.085 192 I CA 1.787 63.155 61.300 0.114 0.000 1.347 192 I CB -0.410 37.745 38.000 0.258 0.000 1.044 192 I HN 0.180 nan 8.210 nan 0.000 0.408 193 D N -0.064 120.417 120.400 0.134 0.000 2.123 193 D HA -0.254 4.385 4.640 -0.001 0.000 0.196 193 D C 1.883 178.231 176.300 0.081 0.000 0.992 193 D CA 1.443 55.519 54.000 0.126 0.000 0.833 193 D CB -0.440 40.436 40.800 0.126 0.000 0.954 193 D HN 0.415 nan 8.370 nan 0.000 0.455 194 Y N 1.458 121.694 120.300 -0.106 0.000 2.145 194 Y HA -0.190 4.360 4.550 -0.000 0.000 0.286 194 Y C 2.136 177.952 175.900 -0.140 0.000 1.145 194 Y CA 1.265 59.304 58.100 -0.103 0.000 1.148 194 Y CB -0.223 38.151 38.460 -0.143 0.000 0.981 194 Y HN -0.156 nan 8.280 nan 0.000 0.507 195 I N -0.282 120.093 120.570 -0.326 0.000 2.226 195 I HA -0.289 3.881 4.170 -0.001 0.000 0.245 195 I C 2.730 178.758 176.117 -0.149 0.000 1.100 195 I CA 1.823 62.883 61.300 -0.400 0.000 1.374 195 I CB -1.693 35.963 38.000 -0.573 0.000 1.057 195 I HN 0.345 nan 8.210 nan 0.000 0.413 196 S N 0.874 116.621 115.700 0.078 0.000 2.359 196 S HA -0.202 4.267 4.470 -0.001 0.000 0.224 196 S C 2.254 176.785 174.600 -0.116 0.000 1.035 196 S CA 1.754 60.020 58.200 0.109 0.000 1.018 196 S CB -0.221 63.065 63.200 0.143 0.000 0.876 196 S HN 0.489 nan 8.310 nan 0.000 0.448 197 A N 0.675 123.410 122.820 -0.141 0.000 1.978 197 A HA -0.010 4.310 4.320 -0.001 0.000 0.220 197 A C 2.144 179.610 177.584 -0.196 0.000 1.170 197 A CA 1.530 53.464 52.037 -0.172 0.000 0.636 197 A CB -0.723 18.205 19.000 -0.120 0.000 0.810 197 A HN 0.535 nan 8.150 nan 0.000 0.448 198 L N -0.948 120.128 121.223 -0.244 0.000 2.056 198 L HA -0.100 4.239 4.340 -0.001 0.000 0.207 198 L C 2.603 179.390 176.870 -0.138 0.000 1.078 198 L CA 1.657 56.363 54.840 -0.222 0.000 0.749 198 L CB -0.351 41.518 42.059 -0.317 0.000 0.901 198 L HN 0.301 nan 8.230 nan 0.000 0.433 199 V N -0.989 118.857 119.914 -0.113 0.000 2.358 199 V HA -0.178 3.942 4.120 -0.001 0.000 0.246 199 V C 2.431 178.482 176.094 -0.073 0.000 1.047 199 V CA 1.981 64.256 62.300 -0.042 0.000 1.035 199 V CB -0.074 31.779 31.823 0.049 0.000 0.658 199 V HN 0.354 nan 8.190 nan 0.000 0.452 200 V N -0.571 119.190 119.914 -0.256 0.000 2.427 200 V HA -0.211 3.909 4.120 -0.001 0.000 0.248 200 V C 2.517 178.564 176.094 -0.077 0.000 1.051 200 V CA 2.588 64.693 62.300 -0.325 0.000 1.048 200 V CB -0.912 30.444 31.823 -0.778 0.000 0.666 200 V HN 0.615 nan 8.190 nan 0.000 0.456 201 K N -0.265 120.080 120.400 -0.090 0.000 2.026 201 K HA -0.193 4.127 4.320 -0.001 0.000 0.208 201 K C 2.320 178.915 176.600 -0.009 0.000 1.048 201 K CA 2.204 58.463 56.287 -0.047 0.000 0.929 201 K CB -0.221 32.241 32.500 -0.064 0.000 0.713 201 K HN 0.657 nan 8.250 nan 0.000 0.439 202 E N -0.120 120.076 120.200 -0.007 0.000 2.150 202 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 202 E C 2.039 178.670 176.600 0.052 0.000 0.985 202 E CA 0.816 57.225 56.400 0.016 0.000 0.814 202 E CB 0.137 29.843 29.700 0.010 0.000 0.752 202 E HN 0.176 nan 8.360 nan 0.000 0.466 203 S N 0.981 116.737 115.700 0.094 0.000 2.355 203 S HA -0.149 4.320 4.470 -0.001 0.000 0.222 203 S C 2.191 176.862 174.600 0.118 0.000 1.031 203 S CA 1.248 59.537 58.200 0.150 0.000 0.993 203 S CB -0.260 63.124 63.200 0.307 0.000 0.859 203 S HN 0.389 nan 8.310 nan 0.000 0.453 204 I N 0.117 120.751 120.570 0.107 0.000 2.439 204 I HA -0.002 4.167 4.170 -0.001 0.000 0.251 204 I C 2.171 178.314 176.117 0.044 0.000 1.139 204 I CA 1.375 62.715 61.300 0.067 0.000 1.438 204 I CB -0.392 37.636 38.000 0.047 0.000 1.085 204 I HN 0.157 nan 8.210 nan 0.000 0.427 205 E N 1.603 121.825 120.200 0.036 0.000 2.118 205 E HA -0.269 4.081 4.350 -0.001 0.000 0.195 205 E C 1.893 178.510 176.600 0.028 0.000 0.992 205 E CA 1.737 58.151 56.400 0.024 0.000 0.804 205 E CB -0.100 29.610 29.700 0.017 0.000 0.741 205 E HN 0.641 nan 8.360 nan 0.000 0.458 206 N N -0.825 117.897 118.700 0.037 0.000 2.084 206 N HA -0.165 4.574 4.740 -0.001 0.000 0.190 206 N C 1.759 177.289 175.510 0.033 0.000 1.030 206 N CA 1.479 54.549 53.050 0.033 0.000 0.849 206 N CB 0.178 38.690 38.487 0.041 0.000 1.012 206 N HN -0.044 nan 8.380 nan 0.000 0.423 207 V N 1.162 121.107 119.914 0.051 0.000 2.287 207 V HA -0.232 3.888 4.120 -0.001 0.000 0.248 207 V C 2.198 178.316 176.094 0.040 0.000 1.053 207 V CA 1.597 63.933 62.300 0.061 0.000 1.027 207 V CB -0.532 31.356 31.823 0.110 0.000 0.646 207 V HN 0.322 nan 8.190 nan 0.000 0.447 208 R N 0.260 120.779 120.500 0.032 0.000 2.091 208 R HA -0.175 4.165 4.340 -0.001 0.000 0.238 208 R C 2.242 178.552 176.300 0.017 0.000 1.136 208 R CA 1.744 57.857 56.100 0.020 0.000 0.959 208 R CB -0.539 29.770 30.300 0.015 0.000 0.856 208 R HN 0.536 nan 8.270 nan 0.000 0.437 209 N N 0.830 119.540 118.700 0.016 0.000 2.142 209 N HA -0.119 4.621 4.740 -0.001 0.000 0.186 209 N C 1.540 177.056 175.510 0.010 0.000 1.023 209 N CA 1.199 54.257 53.050 0.012 0.000 0.852 209 N CB -0.097 38.396 38.487 0.011 0.000 0.998 209 N HN 0.199 nan 8.380 nan 0.000 0.424 210 K N 0.342 120.746 120.400 0.007 0.000 2.057 210 K HA -0.079 4.241 4.320 -0.001 0.000 0.207 210 K C 1.868 178.471 176.600 0.005 0.000 1.049 210 K CA 0.576 56.863 56.287 -0.001 0.000 0.931 210 K CB -0.218 32.276 32.500 -0.010 0.000 0.714 210 K HN 0.017 nan 8.250 nan 0.000 0.440 211 L N 1.819 123.049 121.223 0.013 0.000 2.017 211 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 211 L C 2.133 179.014 176.870 0.018 0.000 1.073 211 L CA 1.861 56.710 54.840 0.015 0.000 0.745 211 L CB -0.499 41.570 42.059 0.015 0.000 0.894 211 L HN 0.208 nan 8.230 nan 0.000 0.432 212 E N -0.691 119.519 120.200 0.017 0.000 2.070 212 E HA -0.282 4.067 4.350 -0.001 0.000 0.197 212 E C 2.214 178.833 176.600 0.031 0.000 1.004 212 E CA 1.847 58.259 56.400 0.020 0.000 0.805 212 E CB -0.176 29.534 29.700 0.017 0.000 0.744 212 E HN 0.512 nan 8.360 nan 0.000 0.451 213 I N 1.277 121.865 120.570 0.029 0.000 2.226 213 I HA -0.260 3.910 4.170 -0.001 0.000 0.245 213 I C 2.435 178.598 176.117 0.076 0.000 1.100 213 I CA 1.194 62.519 61.300 0.041 0.000 1.374 213 I CB -0.292 37.715 38.000 0.012 0.000 1.057 213 I HN -0.007 nan 8.210 nan 0.000 0.413 214 K N 0.090 120.524 120.400 0.056 0.000 2.026 214 K HA -0.144 4.175 4.320 -0.001 0.000 0.208 214 K C 2.092 178.761 176.600 0.116 0.000 1.048 214 K CA 2.001 58.341 56.287 0.089 0.000 0.929 214 K CB -0.563 31.964 32.500 0.046 0.000 0.713 214 K HN 0.317 nan 8.250 nan 0.000 0.439 215 T N 1.312 115.905 114.554 0.065 0.000 2.674 215 T HA -0.180 4.169 4.350 -0.001 0.000 0.265 215 T C 1.894 176.623 174.700 0.049 0.000 1.039 215 T CA 1.512 63.637 62.100 0.042 0.000 1.150 215 T CB -0.161 68.720 68.868 0.020 0.000 0.864 215 T HN 0.382 nan 8.240 nan 0.000 0.427 216 Q N -0.388 119.451 119.800 0.064 0.000 2.061 216 Q HA -0.158 4.182 4.340 -0.001 0.000 0.204 216 Q C 2.142 178.191 176.000 0.081 0.000 0.984 216 Q CA 1.570 57.409 55.803 0.061 0.000 0.846 216 Q CB -0.274 28.505 28.738 0.069 0.000 0.902 216 Q HN 0.543 nan 8.270 nan 0.000 0.421 217 F N 1.624 121.570 119.950 -0.007 0.000 2.051 217 F HA -0.200 4.326 4.527 -0.001 0.000 0.296 217 F C 2.144 177.940 175.800 -0.007 0.000 1.122 217 F CA 1.680 59.676 58.000 -0.007 0.000 1.201 217 F CB -0.214 38.782 39.000 -0.008 0.000 0.978 217 F HN 0.069 nan 8.300 nan 0.000 0.472 218 E N 0.711 120.888 120.200 -0.040 0.000 2.160 218 E HA -0.256 4.093 4.350 -0.001 0.000 0.195 218 E C 2.162 178.659 176.600 -0.172 0.000 0.991 218 E CA 1.263 57.578 56.400 -0.142 0.000 0.810 218 E CB -0.504 29.204 29.700 0.013 0.000 0.742 218 E HN 0.511 nan 8.360 nan 0.000 0.466 219 K N 0.927 121.261 120.400 -0.109 0.000 2.001 219 K HA -0.146 4.174 4.320 -0.001 0.000 0.208 219 K C 2.023 178.552 176.600 -0.118 0.000 1.048 219 K CA 1.360 57.595 56.287 -0.086 0.000 0.932 219 K CB 0.009 32.483 32.500 -0.044 0.000 0.715 219 K HN -0.031 nan 8.250 nan 0.000 0.437 220 E N 0.151 120.264 120.200 -0.144 0.000 2.150 220 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 220 E C 1.962 178.439 176.600 -0.206 0.000 0.985 220 E CA 0.876 57.190 56.400 -0.142 0.000 0.814 220 E CB 0.240 29.873 29.700 -0.111 0.000 0.752 220 E HN 0.084 nan 8.360 nan 0.000 0.466 221 K N 0.450 120.630 120.400 -0.367 0.000 2.097 221 K HA -0.117 4.202 4.320 -0.001 0.000 0.205 221 K C 2.078 178.556 176.600 -0.203 0.000 1.050 221 K CA 0.503 56.570 56.287 -0.367 0.000 0.938 221 K CB -0.340 31.789 32.500 -0.619 0.000 0.718 221 K HN 0.127 nan 8.250 nan 0.000 0.442 222 L N 1.056 122.177 121.223 -0.170 0.000 2.017 222 L HA -0.091 4.249 4.340 -0.001 0.000 0.208 222 L C 2.162 178.988 176.870 -0.073 0.000 1.073 222 L CA 2.096 56.877 54.840 -0.098 0.000 0.745 222 L CB -0.982 41.033 42.059 -0.073 0.000 0.894 222 L HN 0.134 nan 8.230 nan 0.000 0.432 223 A N -1.180 121.596 122.820 -0.074 0.000 1.917 223 A HA -0.316 4.003 4.320 -0.001 0.000 0.219 223 A C 2.338 179.892 177.584 -0.050 0.000 1.182 223 A CA 2.121 54.127 52.037 -0.053 0.000 0.633 223 A CB -0.737 18.234 19.000 -0.049 0.000 0.819 223 A HN 0.675 nan 8.150 nan 0.000 0.448 224 Q N -0.859 118.901 119.800 -0.065 0.000 2.046 224 Q HA -0.200 4.139 4.340 -0.001 0.000 0.200 224 Q C 1.299 177.273 176.000 -0.044 0.000 0.975 224 Q CA 1.646 57.417 55.803 -0.053 0.000 0.836 224 Q CB -0.164 28.534 28.738 -0.066 0.000 0.896 224 Q HN 0.593 nan 8.270 nan 0.000 0.428 225 D N 0.012 120.381 120.400 -0.052 0.000 2.178 225 D HA -0.125 4.514 4.640 -0.001 0.000 0.201 225 D C 1.885 178.170 176.300 -0.026 0.000 0.980 225 D CA 0.885 54.863 54.000 -0.037 0.000 0.842 225 D CB -0.028 40.748 40.800 -0.040 0.000 0.948 225 D HN 0.212 nan 8.370 nan 0.000 0.472 226 R N -0.018 120.465 120.500 -0.028 0.000 2.092 226 R HA 0.021 4.360 4.340 -0.001 0.000 0.231 226 R C 2.424 178.714 176.300 -0.017 0.000 1.119 226 R CA 0.607 56.695 56.100 -0.020 0.000 0.970 226 R CB -0.103 30.185 30.300 -0.020 0.000 0.864 226 R HN 0.252 nan 8.270 nan 0.000 0.440 227 I N 0.741 121.299 120.570 -0.019 0.000 2.286 227 I HA -0.239 3.930 4.170 -0.001 0.000 0.245 227 I C 2.139 178.249 176.117 -0.012 0.000 1.104 227 I CA 1.237 62.528 61.300 -0.015 0.000 1.397 227 I CB -0.167 37.825 38.000 -0.015 0.000 1.072 227 I HN 0.114 nan 8.210 nan 0.000 0.417 228 K N 0.154 120.546 120.400 -0.014 0.000 2.063 228 K HA -0.186 4.134 4.320 -0.001 0.000 0.208 228 K C 2.201 178.796 176.600 -0.008 0.000 1.048 228 K CA 1.390 57.671 56.287 -0.010 0.000 0.928 228 K CB -0.083 32.411 32.500 -0.011 0.000 0.713 228 K HN 0.184 nan 8.250 nan 0.000 0.442 229 M N 0.957 120.551 119.600 -0.010 0.000 2.132 229 M HA -0.150 4.329 4.480 -0.001 0.000 0.263 229 M C 2.034 178.329 176.300 -0.007 0.000 1.065 229 M CA 1.459 56.755 55.300 -0.008 0.000 1.122 229 M CB -0.458 32.137 32.600 -0.008 0.000 1.365 229 M HN 0.019 nan 8.290 nan 0.000 0.411 230 K N 0.514 120.909 120.400 -0.008 0.000 2.002 230 K HA -0.148 4.171 4.320 -0.001 0.000 0.209 230 K C 1.599 178.194 176.600 -0.007 0.000 1.048 230 K CA 1.263 57.546 56.287 -0.008 0.000 0.930 230 K CB -0.453 32.042 32.500 -0.008 0.000 0.714 230 K HN 0.332 nan 8.250 nan 0.000 0.438 231 N N 1.051 119.747 118.700 -0.006 0.000 2.104 231 N HA -0.167 4.572 4.740 -0.001 0.000 0.190 231 N C 1.800 177.308 175.510 -0.004 0.000 1.024 231 N CA 0.976 54.024 53.050 -0.005 0.000 0.853 231 N CB -0.209 38.276 38.487 -0.003 0.000 1.008 231 N HN 0.235 nan 8.380 nan 0.000 0.424 232 Q N 0.466 120.263 119.800 -0.004 0.000 2.084 232 Q HA -0.054 4.285 4.340 -0.001 0.000 0.202 232 Q C 2.178 178.175 176.000 -0.004 0.000 0.978 232 Q CA 0.629 56.430 55.803 -0.004 0.000 0.844 232 Q CB -0.558 28.177 28.738 -0.004 0.000 0.898 232 Q HN 0.305 nan 8.270 nan 0.000 0.426 233 L N 1.528 122.748 121.223 -0.005 0.000 2.017 233 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 233 L C 1.639 178.504 176.870 -0.009 0.000 1.073 233 L CA 1.920 56.757 54.840 -0.006 0.000 0.745 233 L CB -0.649 41.406 42.059 -0.006 0.000 0.894 233 L HN 0.076 nan 8.230 nan 0.000 0.432 234 D N -0.105 120.289 120.400 -0.010 0.000 2.116 234 D HA -0.222 4.418 4.640 -0.001 0.000 0.193 234 D C 2.139 178.430 176.300 -0.015 0.000 0.998 234 D CA 1.718 55.709 54.000 -0.013 0.000 0.836 234 D CB -0.179 40.615 40.800 -0.011 0.000 0.951 234 D HN 0.532 nan 8.370 nan 0.000 0.449 235 A N 0.906 123.722 122.820 -0.007 0.000 1.930 235 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 235 A C 1.968 179.553 177.584 0.001 0.000 1.175 235 A CA 1.185 53.222 52.037 -0.000 0.000 0.627 235 A CB -0.341 18.663 19.000 0.006 0.000 0.815 235 A HN 0.116 nan 8.150 nan 0.000 0.443 236 N N 0.229 118.928 118.700 -0.001 0.000 2.188 236 N HA -0.069 4.671 4.740 -0.001 0.000 0.184 236 N C 1.578 177.088 175.510 0.000 0.000 1.018 236 N CA 1.237 54.289 53.050 0.004 0.000 0.858 236 N CB -0.425 38.063 38.487 0.001 0.000 0.989 236 N HN 0.566 nan 8.380 nan 0.000 0.426 237 I N 1.121 121.681 120.570 -0.016 0.000 2.179 237 I HA -0.264 3.906 4.170 -0.001 0.000 0.242 237 I C 2.289 178.364 176.117 -0.070 0.000 1.088 237 I CA 1.022 62.302 61.300 -0.033 0.000 1.357 237 I CB -0.148 37.831 38.000 -0.035 0.000 1.051 237 I HN 0.102 nan 8.210 nan 0.000 0.409 238 Q N 0.282 120.027 119.800 -0.092 0.000 2.096 238 Q HA -0.258 4.082 4.340 -0.001 0.000 0.204 238 Q C 2.252 178.126 176.000 -0.210 0.000 0.982 238 Q CA 1.610 57.289 55.803 -0.206 0.000 0.850 238 Q CB -0.492 28.157 28.738 -0.149 0.000 0.901 238 Q HN 0.484 nan 8.270 nan 0.000 0.422 239 R N 0.118 120.625 120.500 0.013 0.000 2.092 239 R HA -0.117 4.223 4.340 -0.001 0.000 0.231 239 R C 2.221 178.648 176.300 0.211 0.000 1.119 239 R CA 0.742 56.978 56.100 0.228 0.000 0.970 239 R CB -0.192 30.208 30.300 0.166 0.000 0.864 239 R HN 0.159 nan 8.270 nan 0.000 0.440 240 L N 1.650 122.920 121.223 0.077 0.000 2.093 240 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 240 L C 1.891 178.776 176.870 0.026 0.000 1.085 240 L CA 1.674 56.553 54.840 0.064 0.000 0.755 240 L CB -0.867 41.208 42.059 0.027 0.000 0.904 240 L HN 0.269 nan 8.230 nan 0.000 0.435 241 N N -0.892 117.773 118.700 -0.059 0.000 2.069 241 N HA -0.278 4.461 4.740 -0.001 0.000 0.191 241 N C 2.001 177.487 175.510 -0.040 0.000 1.031 241 N CA 2.056 55.043 53.050 -0.106 0.000 0.852 241 N CB -0.256 38.085 38.487 -0.244 0.000 1.018 241 N HN 0.542 nan 8.380 nan 0.000 0.423 242 Y N 0.524 120.802 120.300 -0.037 0.000 2.293 242 Y HA -0.067 4.483 4.550 -0.001 0.000 0.291 242 Y C 2.955 178.739 175.900 -0.194 0.000 1.137 242 Y CA 0.255 58.235 58.100 -0.200 0.000 1.202 242 Y CB -0.039 38.156 38.460 -0.441 0.000 0.990 242 Y HN 0.072 nan 8.280 nan 0.000 0.537 243 S N 0.435 116.221 115.700 0.144 0.000 2.359 243 S HA -0.205 4.265 4.470 -0.001 0.000 0.224 243 S C 1.957 176.593 174.600 0.061 0.000 1.035 243 S CA 1.261 59.545 58.200 0.140 0.000 1.018 243 S CB -0.577 62.728 63.200 0.175 0.000 0.876 243 S HN 0.285 nan 8.310 nan 0.000 0.448 244 L N 2.415 123.665 121.223 0.045 0.000 1.990 244 L HA -0.191 4.149 4.340 -0.001 0.000 0.213 244 L C 1.626 178.502 176.870 0.010 0.000 1.072 244 L CA 2.076 56.929 54.840 0.023 0.000 0.755 244 L CB -1.129 40.938 42.059 0.013 0.000 0.889 244 L HN 0.160 nan 8.230 nan 0.000 0.432 245 D N -0.511 119.895 120.400 0.010 0.000 2.123 245 D HA -0.209 4.431 4.640 -0.001 0.000 0.196 245 D C 2.289 178.569 176.300 -0.032 0.000 0.992 245 D CA 1.983 55.978 54.000 -0.008 0.000 0.833 245 D CB -0.245 40.555 40.800 0.000 0.000 0.954 245 D HN 0.449 nan 8.370 nan 0.000 0.455 246 I N 0.928 121.468 120.570 -0.050 0.000 2.252 246 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 246 I C 2.446 178.554 176.117 -0.015 0.000 1.102 246 I CA 0.990 62.260 61.300 -0.049 0.000 1.385 246 I CB -0.225 37.739 38.000 -0.060 0.000 1.064 246 I HN -0.074 nan 8.210 nan 0.000 0.414 247 A N 0.874 123.695 122.820 0.001 0.000 1.908 247 A HA -0.237 4.083 4.320 -0.001 0.000 0.218 247 A C 2.151 179.731 177.584 -0.007 0.000 1.181 247 A CA 1.999 54.038 52.037 0.003 0.000 0.627 247 A CB -0.731 18.276 19.000 0.011 0.000 0.818 247 A HN 0.431 nan 8.150 nan 0.000 0.445 248 N N 0.229 118.924 118.700 -0.008 0.000 2.084 248 N HA -0.126 4.614 4.740 -0.001 0.000 0.190 248 N C 2.005 177.505 175.510 -0.015 0.000 1.030 248 N CA 1.574 54.617 53.050 -0.011 0.000 0.849 248 N CB -0.538 37.943 38.487 -0.009 0.000 1.012 248 N HN 0.450 nan 8.380 nan 0.000 0.423 249 A N 0.913 123.722 122.820 -0.020 0.000 1.940 249 A HA -0.037 4.282 4.320 -0.001 0.000 0.219 249 A C 2.098 179.670 177.584 -0.019 0.000 1.176 249 A CA 1.952 53.975 52.037 -0.023 0.000 0.631 249 A CB -0.531 18.449 19.000 -0.033 0.000 0.814 249 A HN 0.351 nan 8.150 nan 0.000 0.446 250 A N -1.799 121.011 122.820 -0.017 0.000 2.251 250 A HA 0.430 4.749 4.320 -0.001 0.000 0.209 250 A C 1.709 179.282 177.584 -0.017 0.000 1.187 250 A CA 1.078 53.106 52.037 -0.015 0.000 0.823 250 A CB -0.982 18.012 19.000 -0.010 0.000 0.846 250 A HN 1.900 nan 8.150 nan 0.000 0.486 251 G N -0.135 108.654 108.800 -0.018 0.000 2.249 251 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.273 251 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.273 251 G C 0.033 174.917 174.900 -0.027 0.000 1.036 251 G CA 0.481 45.569 45.100 -0.020 0.000 0.824 251 G HN 0.582 nan 8.290 nan 0.000 0.504 252 I N 0.060 120.615 120.570 -0.026 0.000 2.282 252 I HA 0.244 4.413 4.170 -0.001 0.000 0.290 252 I C 1.293 177.393 176.117 -0.029 0.000 1.090 252 I CA -0.691 60.588 61.300 -0.035 0.000 1.231 252 I CB 0.953 38.935 38.000 -0.031 0.000 1.434 252 I HN -0.076 nan 8.210 nan 0.000 0.487 253 K N 4.116 124.496 120.400 -0.034 0.000 2.190 253 K HA 0.205 4.525 4.320 -0.001 0.000 0.202 253 K C 0.636 177.221 176.600 -0.024 0.000 1.045 253 K CA 0.654 56.927 56.287 -0.023 0.000 0.976 253 K CB 0.324 32.813 32.500 -0.019 0.000 0.849 253 K HN 0.428 nan 8.250 nan 0.000 0.468 254 K N 2.108 122.480 120.400 -0.046 0.000 2.118 254 K HA 0.215 4.535 4.320 -0.001 0.000 0.267 254 K C -2.482 174.068 176.600 -0.083 0.000 0.991 254 K CA -2.065 54.191 56.287 -0.050 0.000 0.916 254 K CB 0.881 33.335 32.500 -0.076 0.000 1.041 254 K HN -0.084 nan 8.250 nan 0.000 0.455 255 P HA -0.085 nan 4.420 nan 0.000 0.263 255 P C -0.333 176.858 177.300 -0.182 0.000 1.175 255 P CA -0.001 63.096 63.100 -0.005 0.000 0.761 255 P CB 0.340 32.127 31.700 0.144 0.000 0.794 256 V N 5.217 125.060 119.914 -0.118 0.000 2.637 256 V HA 0.061 4.181 4.120 -0.001 0.000 0.296 256 V C 0.331 176.378 176.094 -0.078 0.000 1.046 256 V CA 0.622 62.809 62.300 -0.187 0.000 1.066 256 V CB -0.841 30.946 31.823 -0.060 0.000 0.968 256 V HN 0.456 nan 8.190 nan 0.000 0.483 267 P HA 0.038 nan 4.420 nan 0.000 0.222 267 P C 0.618 177.853 177.300 -0.109 0.000 1.153 267 P CA 0.748 63.822 63.100 -0.043 0.000 0.798 267 P CB 0.832 32.509 31.700 -0.038 0.000 0.796 268 D N -0.937 119.362 120.400 -0.169 0.000 2.290 268 D HA 0.072 4.712 4.640 -0.001 0.000 0.224 268 D C 0.071 175.968 176.300 -0.673 0.000 0.967 268 D CA 0.838 54.551 54.000 -0.477 0.000 0.893 268 D CB 0.089 40.530 40.800 -0.598 0.000 1.037 268 D HN 0.203 nan 8.370 nan 0.000 0.477 269 F N 1.052 121.023 119.950 0.035 0.000 2.434 269 F HA 0.234 4.760 4.527 -0.001 0.000 0.367 269 F C 0.388 176.207 175.800 0.033 0.000 1.093 269 F CA -0.772 57.256 58.000 0.047 0.000 1.085 269 F CB 1.657 40.695 39.000 0.064 0.000 1.322 269 F HN -0.325 nan 8.300 nan 0.000 0.452 270 S N 2.317 118.102 115.700 0.141 0.000 2.549 270 S HA 0.236 4.706 4.470 -0.001 0.000 0.286 270 S C 0.544 175.204 174.600 0.100 0.000 1.314 270 S CA 0.105 58.360 58.200 0.092 0.000 1.062 270 S CB 0.451 63.684 63.200 0.055 0.000 0.865 270 S HN 0.631 nan 8.310 nan 0.000 0.498 271 I N 3.565 124.179 120.570 0.074 0.000 4.655 271 I HA 0.129 4.298 4.170 -0.001 0.000 0.333 271 I C 1.782 177.921 176.117 0.036 0.000 1.312 271 I CA 0.419 61.754 61.300 0.059 0.000 1.270 271 I CB 0.165 38.200 38.000 0.058 0.000 1.318 271 I HN 0.694 nan 8.210 nan 0.000 0.456 272 S N 0.702 116.424 115.700 0.036 0.000 2.400 272 S HA -0.179 4.291 4.470 -0.001 0.000 0.232 272 S C 1.867 176.485 174.600 0.030 0.000 1.025 272 S CA 1.332 59.549 58.200 0.030 0.000 0.993 272 S CB -0.452 62.771 63.200 0.038 0.000 0.808 272 S HN 0.416 nan 8.310 nan 0.000 0.478 273 L N 1.798 123.042 121.223 0.035 0.000 2.201 273 L HA 0.204 4.544 4.340 -0.001 0.000 0.212 273 L C 1.009 177.894 176.870 0.025 0.000 1.105 273 L CA 1.339 56.201 54.840 0.037 0.000 0.775 273 L CB -1.375 40.706 42.059 0.036 0.000 0.913 273 L HN 0.484 nan 8.230 nan 0.000 0.440 274 G N -2.679 106.130 108.800 0.014 0.000 2.733 274 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.686 274 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.686 274 G C 0.660 175.565 174.900 0.008 0.000 1.373 274 G CA -0.145 44.956 45.100 0.001 0.000 0.838 274 G HN 0.694 nan 8.290 nan 0.000 0.588 275 A N 0.269 123.090 122.820 0.002 0.000 1.948 275 A HA -0.053 4.267 4.320 -0.001 0.000 0.220 275 A C 2.100 179.688 177.584 0.006 0.000 1.177 275 A CA 2.677 54.717 52.037 0.005 0.000 0.636 275 A CB -0.438 18.562 19.000 -0.001 0.000 0.815 275 A HN 0.813 nan 8.150 nan 0.000 0.449 276 D N -0.384 120.019 120.400 0.005 0.000 2.084 276 D HA -0.075 4.564 4.640 -0.001 0.000 0.194 276 D C 2.130 178.437 176.300 0.012 0.000 0.990 276 D CA 1.625 55.630 54.000 0.008 0.000 0.826 276 D CB -0.851 39.955 40.800 0.009 0.000 0.971 276 D HN 0.415 nan 8.370 nan 0.000 0.453 277 G N 0.758 109.568 108.800 0.017 0.000 2.414 277 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.215 277 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.215 277 G C 1.824 176.734 174.900 0.018 0.000 1.188 277 G CA 0.399 45.511 45.100 0.020 0.000 0.783 277 G HN 0.254 nan 8.290 nan 0.000 0.537 278 I N 0.532 121.113 120.570 0.019 0.000 2.185 278 I HA -0.244 3.926 4.170 -0.001 0.000 0.246 278 I C 2.695 178.821 176.117 0.014 0.000 1.088 278 I CA 1.591 62.904 61.300 0.020 0.000 1.347 278 I CB -0.197 37.818 38.000 0.025 0.000 1.041 278 I HN 0.268 nan 8.210 nan 0.000 0.415 279 E N 0.307 120.514 120.200 0.010 0.000 2.110 279 E HA -0.279 4.070 4.350 -0.001 0.000 0.193 279 E C 2.225 178.828 176.600 0.004 0.000 0.988 279 E CA 1.126 57.530 56.400 0.005 0.000 0.804 279 E CB 0.070 29.773 29.700 0.004 0.000 0.745 279 E HN 0.183 nan 8.360 nan 0.000 0.458 280 R N 1.021 121.525 120.500 0.007 0.000 2.093 280 R HA -0.032 4.307 4.340 -0.001 0.000 0.224 280 R C 2.031 178.334 176.300 0.005 0.000 1.101 280 R CA 1.457 57.560 56.100 0.006 0.000 0.979 280 R CB -0.127 30.177 30.300 0.007 0.000 0.877 280 R HN -0.057 nan 8.270 nan 0.000 0.441 281 K N 0.173 120.578 120.400 0.008 0.000 2.044 281 K HA -0.170 4.150 4.320 -0.001 0.000 0.210 281 K C 1.915 178.518 176.600 0.005 0.000 1.049 281 K CA 1.717 58.009 56.287 0.009 0.000 0.927 281 K CB -0.334 32.175 32.500 0.014 0.000 0.713 281 K HN 0.241 nan 8.250 nan 0.000 0.443 282 L N 1.360 122.585 121.223 0.003 0.000 2.012 282 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 282 L C 2.507 179.373 176.870 -0.006 0.000 1.073 282 L CA 2.328 57.166 54.840 -0.003 0.000 0.748 282 L CB -0.634 41.422 42.059 -0.006 0.000 0.891 282 L HN 0.477 nan 8.230 nan 0.000 0.431 283 E N -0.311 119.887 120.200 -0.004 0.000 2.152 283 E HA -0.199 4.151 4.350 -0.001 0.000 0.192 283 E C 2.175 178.773 176.600 -0.004 0.000 0.983 283 E CA 0.788 57.185 56.400 -0.006 0.000 0.818 283 E CB -0.243 29.454 29.700 -0.004 0.000 0.758 283 E HN 0.454 nan 8.360 nan 0.000 0.467 284 I N 1.678 122.246 120.570 -0.002 0.000 2.163 284 I HA -0.255 3.915 4.170 -0.001 0.000 0.243 284 I C 2.315 178.430 176.117 -0.003 0.000 1.085 284 I CA 1.703 63.002 61.300 -0.002 0.000 1.347 284 I CB -0.741 37.259 38.000 0.001 0.000 1.044 284 I HN 0.243 nan 8.210 nan 0.000 0.408 285 E N 0.790 120.988 120.200 -0.004 0.000 2.152 285 E HA -0.177 4.173 4.350 -0.001 0.000 0.192 285 E C 2.137 178.732 176.600 -0.008 0.000 0.983 285 E CA 0.790 57.187 56.400 -0.005 0.000 0.818 285 E CB 0.073 29.771 29.700 -0.004 0.000 0.758 285 E HN 0.405 nan 8.360 nan 0.000 0.467 286 K N 0.160 120.554 120.400 -0.010 0.000 2.211 286 K HA -0.060 4.260 4.320 -0.001 0.000 0.203 286 K C 1.897 178.491 176.600 -0.010 0.000 1.050 286 K CA 0.902 57.181 56.287 -0.012 0.000 0.945 286 K CB 0.074 32.565 32.500 -0.015 0.000 0.732 286 K HN 0.023 nan 8.250 nan 0.000 0.451 287 A N 0.959 123.775 122.820 -0.007 0.000 2.067 287 A HA 0.020 4.339 4.320 -0.001 0.000 0.217 287 A C 0.796 178.377 177.584 -0.006 0.000 1.156 287 A CA 0.159 52.192 52.037 -0.006 0.000 0.683 287 A CB 0.014 19.011 19.000 -0.005 0.000 0.808 287 A HN 0.017 nan 8.150 nan 0.000 0.455 288 V N 0.742 120.652 119.914 -0.006 0.000 2.557 288 V HA 0.033 4.153 4.120 -0.001 0.000 0.301 288 V C 1.538 177.629 176.094 -0.006 0.000 1.026 288 V CA 1.405 63.701 62.300 -0.005 0.000 1.137 288 V CB 0.735 32.554 31.823 -0.005 0.000 0.917 288 V HN 0.513 nan 8.190 nan 0.000 0.484 289 T N 1.802 116.352 114.554 -0.005 0.000 2.978 289 T HA 0.072 4.421 4.350 -0.001 0.000 0.248 289 T C 0.293 174.990 174.700 -0.005 0.000 1.018 289 T CA 0.231 62.328 62.100 -0.005 0.000 1.026 289 T CB 0.089 68.955 68.868 -0.005 0.000 1.032 289 T HN 0.786 nan 8.240 nan 0.000 0.485 290 D N 1.432 121.829 120.400 -0.005 0.000 2.505 290 D HA 0.235 4.875 4.640 -0.001 0.000 0.250 290 D C 1.489 177.787 176.300 -0.004 0.000 1.164 290 D CA -0.457 53.541 54.000 -0.004 0.000 0.870 290 D CB 1.675 42.473 40.800 -0.004 0.000 1.160 290 D HN 0.114 nan 8.370 nan 0.000 0.549 291 V N 2.585 122.496 119.914 -0.005 0.000 2.688 291 V HA -0.096 4.023 4.120 -0.001 0.000 0.256 291 V C 1.988 178.079 176.094 -0.004 0.000 1.084 291 V CA 1.729 64.026 62.300 -0.005 0.000 1.103 291 V CB -1.206 30.613 31.823 -0.006 0.000 0.688 291 V HN 0.510 nan 8.190 nan 0.000 0.480 292 A N 1.247 124.065 122.820 -0.003 0.000 2.119 292 A HA -0.080 4.239 4.320 -0.001 0.000 0.216 292 A C 2.246 179.829 177.584 -0.002 0.000 1.152 292 A CA 1.089 53.126 52.037 -0.001 0.000 0.708 292 A CB -0.437 18.564 19.000 0.001 0.000 0.805 292 A HN 0.827 nan 8.150 nan 0.000 0.460 293 E N 0.159 120.357 120.200 -0.003 0.000 2.106 293 E HA -0.132 4.218 4.350 -0.001 0.000 0.192 293 E C 1.382 177.979 176.600 -0.004 0.000 0.984 293 E CA 1.212 57.610 56.400 -0.004 0.000 0.806 293 E CB -0.331 29.366 29.700 -0.004 0.000 0.750 293 E HN 0.548 nan 8.360 nan 0.000 0.458 294 L N 0.572 121.793 121.223 -0.003 0.000 2.607 294 L HA 0.192 4.531 4.340 -0.001 0.000 0.228 294 L C 0.720 177.588 176.870 -0.002 0.000 1.123 294 L CA -0.290 54.549 54.840 -0.003 0.000 0.890 294 L CB 0.065 42.123 42.059 -0.002 0.000 1.103 294 L HN 0.124 nan 8.230 nan 0.000 0.468 295 N N 0.245 118.944 118.700 -0.001 0.000 2.569 295 N HA 0.166 4.906 4.740 -0.001 0.000 0.254 295 N C 0.833 176.344 175.510 0.002 0.000 1.004 295 N CA 0.014 53.064 53.050 0.000 0.000 0.904 295 N CB 1.978 40.465 38.487 0.000 0.000 1.165 295 N HN 0.043 nan 8.380 nan 0.000 0.513 296 G N 2.304 111.105 108.800 0.002 0.000 2.418 296 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.217 296 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.217 296 G C 1.104 176.010 174.900 0.011 0.000 1.158 296 G CA 0.422 45.524 45.100 0.003 0.000 0.771 296 G HN 0.573 nan 8.290 nan 0.000 0.545 297 E N 0.480 120.687 120.200 0.011 0.000 2.065 297 E HA -0.133 4.216 4.350 -0.001 0.000 0.201 297 E C 2.683 179.294 176.600 0.019 0.000 1.016 297 E CA 0.886 57.296 56.400 0.017 0.000 0.818 297 E CB -0.458 29.249 29.700 0.012 0.000 0.749 297 E HN 0.447 nan 8.360 nan 0.000 0.453 298 L N 0.083 121.313 121.223 0.012 0.000 2.046 298 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 298 L C 2.766 179.648 176.870 0.020 0.000 1.077 298 L CA 1.194 56.040 54.840 0.010 0.000 0.747 298 L CB -0.338 41.723 42.059 0.003 0.000 0.896 298 L HN 0.095 nan 8.230 nan 0.000 0.432 299 R N -0.295 120.217 120.500 0.020 0.000 2.096 299 R HA -0.139 4.201 4.340 -0.001 0.000 0.235 299 R C 1.986 178.322 176.300 0.060 0.000 1.127 299 R CA 1.268 57.384 56.100 0.027 0.000 0.968 299 R CB -0.358 29.947 30.300 0.009 0.000 0.861 299 R HN 0.442 nan 8.270 nan 0.000 0.440 300 N N 0.651 119.390 118.700 0.065 0.000 2.171 300 N HA -0.073 4.667 4.740 -0.001 0.000 0.184 300 N C 1.698 177.281 175.510 0.122 0.000 1.021 300 N CA 0.990 54.110 53.050 0.116 0.000 0.854 300 N CB -0.135 38.404 38.487 0.087 0.000 0.994 300 N HN 0.133 nan 8.380 nan 0.000 0.426 301 R N 0.552 121.091 120.500 0.064 0.000 2.096 301 R HA -0.129 4.210 4.340 -0.001 0.000 0.235 301 R C 2.086 178.407 176.300 0.034 0.000 1.127 301 R CA 1.180 57.301 56.100 0.036 0.000 0.968 301 R CB -0.108 30.198 30.300 0.010 0.000 0.861 301 R HN 0.179 nan 8.270 nan 0.000 0.440 302 Q N -0.354 119.477 119.800 0.051 0.000 2.084 302 Q HA -0.216 4.124 4.340 -0.001 0.000 0.202 302 Q C 1.686 177.744 176.000 0.097 0.000 0.978 302 Q CA 1.606 57.441 55.803 0.053 0.000 0.844 302 Q CB -0.436 28.331 28.738 0.048 0.000 0.898 302 Q HN 0.419 nan 8.270 nan 0.000 0.426 303 Y N 0.208 120.506 120.300 -0.004 0.000 2.145 303 Y HA -0.205 4.344 4.550 -0.001 0.000 0.286 303 Y C 1.837 177.738 175.900 0.002 0.000 1.145 303 Y CA 1.670 59.770 58.100 -0.001 0.000 1.148 303 Y CB -0.707 37.753 38.460 0.000 0.000 0.981 303 Y HN 0.302 nan 8.280 nan 0.000 0.507 304 L N -0.375 120.780 121.223 -0.112 0.000 2.042 304 L HA -0.157 4.183 4.340 -0.001 0.000 0.210 304 L C 2.270 179.057 176.870 -0.139 0.000 1.076 304 L CA 1.802 56.527 54.840 -0.192 0.000 0.749 304 L CB -1.101 40.918 42.059 -0.068 0.000 0.893 304 L HN 0.138 nan 8.230 nan 0.000 0.432 305 V N -0.246 119.628 119.914 -0.068 0.000 2.343 305 V HA -0.285 3.835 4.120 -0.001 0.000 0.247 305 V C 2.519 178.581 176.094 -0.053 0.000 1.051 305 V CA 2.055 64.326 62.300 -0.047 0.000 1.036 305 V CB -0.692 31.115 31.823 -0.027 0.000 0.654 305 V HN 0.508 nan 8.190 nan 0.000 0.451 306 E N -0.512 119.659 120.200 -0.049 0.000 2.077 306 E HA -0.236 4.114 4.350 -0.001 0.000 0.193 306 E C 2.416 178.967 176.600 -0.082 0.000 0.989 306 E CA 1.148 57.527 56.400 -0.035 0.000 0.800 306 E CB -0.135 29.582 29.700 0.027 0.000 0.746 306 E HN 0.521 nan 8.360 nan 0.000 0.452 307 Q N 0.091 119.775 119.800 -0.193 0.000 2.119 307 Q HA -0.109 4.231 4.340 -0.001 0.000 0.201 307 Q C 2.239 178.166 176.000 -0.122 0.000 0.972 307 Q CA 0.750 56.426 55.803 -0.211 0.000 0.847 307 Q CB -0.158 28.332 28.738 -0.413 0.000 0.903 307 Q HN 0.224 nan 8.270 nan 0.000 0.433 308 L N 0.379 121.539 121.223 -0.105 0.000 2.046 308 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 308 L C 2.261 179.110 176.870 -0.035 0.000 1.077 308 L CA 1.792 56.599 54.840 -0.055 0.000 0.747 308 L CB -1.357 40.680 42.059 -0.037 0.000 0.896 308 L HN 0.180 nan 8.230 nan 0.000 0.432 309 T N -0.924 113.610 114.554 -0.034 0.000 2.746 309 T HA -0.195 4.155 4.350 -0.001 0.000 0.267 309 T C 1.901 176.590 174.700 -0.017 0.000 1.039 309 T CA 1.231 63.319 62.100 -0.019 0.000 1.142 309 T CB -0.066 68.793 68.868 -0.015 0.000 0.866 309 T HN 0.288 nan 8.240 nan 0.000 0.444 310 K N 1.134 121.520 120.400 -0.024 0.000 2.288 310 K HA 0.219 4.539 4.320 -0.001 0.000 0.201 310 K C 1.072 177.662 176.600 -0.017 0.000 1.048 310 K CA 0.142 56.418 56.287 -0.017 0.000 0.956 310 K CB -0.042 32.448 32.500 -0.016 0.000 0.746 310 K HN 0.282 nan 8.250 nan 0.000 0.461 311 A N 1.761 124.567 122.820 -0.023 0.000 2.462 311 A HA 0.152 4.471 4.320 -0.001 0.000 0.243 311 A C -0.422 177.155 177.584 -0.012 0.000 1.076 311 A CA -0.028 51.998 52.037 -0.018 0.000 0.773 311 A CB 0.129 19.116 19.000 -0.020 0.000 1.010 311 A HN 0.218 nan 8.150 nan 0.000 0.493 312 N N -0.093 118.600 118.700 -0.012 0.000 2.265 312 N HA 0.652 5.392 4.740 -0.001 0.000 0.300 312 N C -1.305 174.197 175.510 -0.014 0.000 1.148 312 N CA -0.494 52.550 53.050 -0.011 0.000 0.772 312 N CB 1.502 39.981 38.487 -0.013 0.000 1.434 312 N HN 0.418 nan 8.380 nan 0.000 0.481 313 I N 1.849 122.412 120.570 -0.012 0.000 2.465 313 I HA 0.369 4.539 4.170 -0.001 0.000 0.291 313 I C -0.308 175.796 176.117 -0.022 0.000 1.014 313 I CA -0.839 60.450 61.300 -0.019 0.000 1.093 313 I CB 0.970 38.966 38.000 -0.007 0.000 1.267 313 I HN 0.669 nan 8.210 nan 0.000 0.431 314 N N 3.935 122.615 118.700 -0.033 0.000 2.469 314 N HA 0.356 5.096 4.740 -0.001 0.000 0.286 314 N C -1.187 174.301 175.510 -0.037 0.000 1.275 314 N CA -0.751 52.282 53.050 -0.029 0.000 0.790 314 N CB 1.971 40.440 38.487 -0.030 0.000 1.446 314 N HN 0.281 nan 8.380 nan 0.000 0.501 315 D N 1.327 121.709 120.400 -0.030 0.000 2.357 315 D HA 0.081 4.721 4.640 -0.001 0.000 0.265 315 D C 0.006 176.283 176.300 -0.038 0.000 1.334 315 D CA 0.208 54.190 54.000 -0.030 0.000 0.984 315 D CB 0.660 41.444 40.800 -0.026 0.000 1.077 315 D HN 0.205 nan 8.370 nan 0.000 0.514 316 V N 3.072 122.961 119.914 -0.042 0.000 2.583 316 V HA 0.071 4.190 4.120 -0.001 0.000 0.287 316 V C 0.655 176.752 176.094 0.005 0.000 1.051 316 V CA -0.657 61.612 62.300 -0.052 0.000 1.010 316 V CB 1.308 33.060 31.823 -0.119 0.000 0.988 316 V HN 0.376 nan 8.190 nan 0.000 0.478 317 N N 3.583 122.276 118.700 -0.012 0.000 2.430 317 N HA 0.726 5.465 4.740 -0.001 0.000 0.292 317 N C -0.867 174.672 175.510 0.048 0.000 1.051 317 N CA -0.486 52.549 53.050 -0.026 0.000 0.917 317 N CB 1.094 39.543 38.487 -0.063 0.000 1.164 317 N HN 0.554 nan 8.380 nan 0.000 0.484 318 F N -1.187 118.639 119.950 -0.206 0.000 2.779 318 F HA 0.612 5.138 4.527 -0.000 0.000 0.316 318 F C -1.445 174.227 175.800 -0.213 0.000 1.164 318 F CA -0.963 56.896 58.000 -0.234 0.000 0.924 318 F CB 1.088 39.849 39.000 -0.399 0.000 1.348 318 F HN 0.160 nan 8.300 nan 0.000 0.467 319 T N 1.991 116.473 114.554 -0.120 0.000 2.809 319 T HA 0.389 4.739 4.350 -0.001 0.000 0.284 319 T C -2.468 172.146 174.700 -0.143 0.000 0.992 319 T CA -1.306 60.547 62.100 -0.413 0.000 0.957 319 T CB 1.830 70.326 68.868 -0.622 0.000 0.942 319 T HN 0.500 nan 8.240 nan 0.000 0.439 320 P HA 0.196 nan 4.420 nan 0.000 0.255 320 P C -0.529 176.858 177.300 0.145 0.000 1.427 320 P CA -0.005 63.224 63.100 0.215 0.000 0.863 320 P CB -0.582 31.240 31.700 0.204 0.000 1.444 321 F N -2.698 117.198 119.950 -0.090 0.000 2.817 321 F HA 0.804 5.331 4.527 -0.001 0.000 0.317 321 F C -1.449 174.255 175.800 -0.160 0.000 1.168 321 F CA -1.898 56.029 58.000 -0.123 0.000 0.911 321 F CB 0.818 39.569 39.000 -0.416 0.000 1.337 321 F HN -0.433 nan 8.300 nan 0.000 0.464 322 K N 0.781 121.283 120.400 0.171 0.000 2.426 322 K HA 0.449 4.768 4.320 -0.001 0.000 0.254 322 K C -2.219 174.514 176.600 0.221 0.000 0.936 322 K CA -0.612 55.726 56.287 0.084 0.000 0.801 322 K CB 0.906 33.410 32.500 0.007 0.000 1.139 322 K HN 0.736 nan 8.250 nan 0.000 0.424 323 Y N 3.818 124.271 120.300 0.255 0.000 2.402 323 Y HA 0.015 4.565 4.550 -0.001 0.000 0.333 323 Y C 1.395 177.350 175.900 0.093 0.000 1.076 323 Y CA -0.116 58.096 58.100 0.187 0.000 1.299 323 Y CB 1.264 39.828 38.460 0.174 0.000 1.197 323 Y HN 0.591 nan 8.280 nan 0.000 0.517 324 Q N 2.456 122.424 119.800 0.281 0.000 2.250 324 Q HA 0.051 4.390 4.340 -0.001 0.000 0.200 324 Q C -0.615 175.463 176.000 0.130 0.000 0.941 324 Q CA 0.560 56.457 55.803 0.158 0.000 0.872 324 Q CB 0.570 29.397 28.738 0.149 0.000 0.965 324 Q HN 0.497 nan 8.270 nan 0.000 0.480 325 L N 0.735 122.047 121.223 0.148 0.000 2.528 325 L HA 0.288 4.628 4.340 -0.001 0.000 0.267 325 L C -0.716 176.063 176.870 -0.152 0.000 0.961 325 L CA -0.490 54.364 54.840 0.023 0.000 0.866 325 L CB 1.814 43.892 42.059 0.032 0.000 1.248 325 L HN -0.056 nan 8.230 nan 0.000 0.404 326 S N 4.244 119.689 115.700 -0.424 0.000 2.584 326 S HA 0.534 5.004 4.470 -0.001 0.000 0.270 326 S C -2.537 171.806 174.600 -0.429 0.000 1.346 326 S CA -1.032 56.598 58.200 -0.951 0.000 1.018 326 S CB -0.151 62.637 63.200 -0.686 0.000 0.899 326 S HN 0.599 nan 8.310 nan 0.000 0.542 327 P HA 0.084 nan 4.420 nan 0.000 0.258 327 P C -0.048 177.220 177.300 -0.053 0.000 1.187 327 P CA 0.100 63.150 63.100 -0.083 0.000 0.767 327 P CB 0.034 31.737 31.700 0.006 0.000 0.770 328 S N 3.619 119.308 115.700 -0.019 0.000 2.585 328 S HA 0.259 4.729 4.470 -0.001 0.000 0.273 328 S C -0.033 174.579 174.600 0.019 0.000 1.339 328 S CA -0.803 57.393 58.200 -0.007 0.000 1.028 328 S CB 0.403 63.603 63.200 0.001 0.000 0.906 328 S HN 0.373 nan 8.310 nan 0.000 0.528 329 L N 3.403 124.639 121.223 0.021 0.000 2.259 329 L HA 0.490 4.829 4.340 -0.001 0.000 0.288 329 L C -2.002 174.895 176.870 0.045 0.000 1.051 329 L CA -1.537 53.327 54.840 0.040 0.000 0.824 329 L CB 0.534 42.615 42.059 0.037 0.000 1.206 329 L HN 0.630 nan 8.230 nan 0.000 0.429 330 P HA 0.000 nan 4.420 nan 0.000 0.216 330 P CA 0.000 63.134 63.100 0.057 0.000 0.800 330 P CB 0.000 31.732 31.700 0.054 0.000 0.726