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 2r2m_1_B DATA FIRST_RESID 37 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KSPQELLcGA SLISDRWVLT AAHcLLYPPW DATA SEQUENCE DKNFTENDLL VRIGKHSRTR YERNIEKISM LEKIYIHPRY NWRENLDRDI DATA SEQUENCE ALMKLKKPVA FSDYIHPVCL PDRETAASLL QAGYKGRVTG WGNLKEXXGQ DATA SEQUENCE PSVLQVVNLP IVERPVcKDS TRIRITDNMF cAGYKPDEGK RGDAcEGDSG DATA SEQUENCE GPFVMKSPFN NRWYQMGIVS WGEGcDRDGK YGFYTHVFRL KKWIQKVIDQ DATA SEQUENCE F 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 37 I HA 0.000 nan 4.170 nan 0.000 0.288 37 I C 0.000 176.148 176.117 0.051 0.000 1.063 37 I CA 0.000 61.331 61.300 0.052 0.000 1.566 37 I CB 0.000 38.013 38.000 0.022 0.000 1.214 38 V N 5.582 125.532 119.914 0.061 0.000 2.435 38 V HA 0.484 4.554 4.120 -0.083 0.000 0.290 38 V C 0.585 176.713 176.094 0.057 0.000 1.030 38 V CA -0.315 62.018 62.300 0.055 0.000 0.881 38 V CB 1.469 33.326 31.823 0.057 0.000 0.983 38 V HN 0.858 nan 8.190 nan 0.000 0.445 39 E N 1.710 121.937 120.200 0.045 0.000 2.513 39 E HA -0.170 4.130 4.350 -0.083 0.000 0.257 39 E C 0.441 177.069 176.600 0.046 0.000 1.098 39 E CA 1.023 57.449 56.400 0.043 0.000 0.752 39 E CB -1.180 28.551 29.700 0.051 0.000 1.324 39 E HN 0.993 nan 8.360 nan 0.000 0.403 40 G N -0.809 108.012 108.800 0.036 0.000 2.795 40 G HA2 0.697 4.607 3.960 -0.083 0.000 0.267 40 G HA3 0.697 4.607 3.960 -0.083 0.000 0.267 40 G C -0.312 174.596 174.900 0.013 0.000 1.362 40 G CA 0.031 45.147 45.100 0.027 0.000 1.048 40 G HN 0.084 nan 8.290 nan 0.000 0.547 41 S N -0.748 114.952 115.700 0.001 0.000 2.632 41 S HA 0.455 4.875 4.470 -0.083 0.000 0.289 41 S C -1.449 173.141 174.600 -0.017 0.000 1.115 41 S CA -0.673 57.526 58.200 -0.002 0.000 0.889 41 S CB 1.815 65.017 63.200 0.003 0.000 1.116 41 S HN 0.501 nan 8.310 nan 0.000 0.486 42 D N 2.203 122.598 120.400 -0.009 0.000 2.493 42 D HA 0.377 4.967 4.640 -0.083 0.000 0.240 42 D C 0.321 176.623 176.300 0.002 0.000 1.142 42 D CA 0.338 54.333 54.000 -0.009 0.000 0.872 42 D CB 0.441 41.254 40.800 0.023 0.000 1.173 42 D HN 0.650 nan 8.370 nan 0.000 0.467 43 A N 3.163 125.978 122.820 -0.009 0.000 2.425 43 A HA 0.152 4.422 4.320 -0.083 0.000 0.242 43 A C 0.564 178.207 177.584 0.100 0.000 1.077 43 A CA -0.318 51.722 52.037 0.004 0.000 0.781 43 A CB 0.286 19.256 19.000 -0.050 0.000 1.020 43 A HN 0.547 nan 8.150 nan 0.000 0.494 44 E N 0.698 120.904 120.200 0.010 0.000 2.374 44 E HA 0.229 4.529 4.350 -0.083 0.000 0.260 44 E C -0.247 176.295 176.600 -0.096 0.000 1.101 44 E CA -0.681 55.702 56.400 -0.028 0.000 0.907 44 E CB 0.554 30.223 29.700 -0.052 0.000 1.014 44 E HN 0.462 nan 8.360 nan 0.000 0.427 45 I N 1.907 122.354 120.570 -0.204 0.000 2.741 45 I HA -0.071 4.050 4.170 -0.083 0.000 0.288 45 I C 1.527 177.578 176.117 -0.109 0.000 1.192 45 I CA 1.132 62.287 61.300 -0.242 0.000 1.426 45 I CB -0.693 37.192 38.000 -0.192 0.000 1.367 45 I HN 0.953 nan 8.210 nan 0.000 0.563 46 G N 5.416 114.176 108.800 -0.067 0.000 2.168 46 G HA2 -0.366 3.545 3.960 -0.083 0.000 0.263 46 G HA3 -0.366 3.545 3.960 -0.083 0.000 0.263 46 G C 1.018 175.753 174.900 -0.275 0.000 0.977 46 G CA 0.644 45.663 45.100 -0.134 0.000 0.659 46 G HN 0.629 nan 8.290 nan 0.000 0.533 47 M N 0.219 119.661 119.600 -0.264 0.000 2.213 47 M HA 0.082 4.513 4.480 -0.083 0.000 0.263 47 M C 0.754 176.678 176.300 -0.627 0.000 1.062 47 M CA 2.044 57.135 55.300 -0.348 0.000 1.105 47 M CB 0.134 32.592 32.600 -0.236 0.000 1.385 47 M HN 0.215 nan 8.290 nan 0.000 0.417 48 S N 0.717 116.007 115.700 -0.684 0.000 2.204 48 S HA 0.290 4.710 4.470 -0.083 0.000 0.147 48 S C -2.038 171.905 174.600 -1.095 0.000 1.711 48 S CA -1.015 56.498 58.200 -1.145 0.000 1.274 48 S CB 0.890 63.676 63.200 -0.691 0.000 1.257 48 S HN 0.297 nan 8.310 nan 0.000 0.404 49 P HA -0.014 nan 4.420 nan 0.000 0.234 49 P C 0.495 177.618 177.300 -0.294 0.000 1.167 49 P CA 0.517 63.314 63.100 -0.505 0.000 0.763 49 P CB -0.269 31.216 31.700 -0.357 0.000 0.835 50 W N -0.904 120.376 121.300 -0.034 0.000 3.211 50 W HA 0.397 5.012 4.660 -0.074 0.000 0.292 50 W C 0.640 177.178 176.519 0.031 0.000 1.268 50 W CA -0.589 56.750 57.345 -0.011 0.000 1.702 50 W CB -1.398 28.049 29.460 -0.023 0.000 1.092 50 W HN -0.166 nan 8.180 nan 0.000 0.643 51 Q N 2.318 122.124 119.800 0.009 0.000 2.311 51 Q HA 0.306 4.596 4.340 -0.083 0.000 0.272 51 Q C -0.742 175.389 176.000 0.219 0.000 1.012 51 Q CA 0.284 56.148 55.803 0.102 0.000 0.891 51 Q CB 0.909 29.586 28.738 -0.102 0.000 1.201 51 Q HN 0.116 nan 8.270 nan 0.000 0.391 52 V N 5.474 125.558 119.914 0.283 0.000 2.769 52 V HA 0.462 4.532 4.120 -0.083 0.000 0.312 52 V C -0.394 175.931 176.094 0.386 0.000 1.061 52 V CA -0.918 61.556 62.300 0.291 0.000 0.931 52 V CB 1.956 33.910 31.823 0.219 0.000 1.010 52 V HN 0.948 nan 8.190 nan 0.000 0.433 53 M N 4.119 123.880 119.600 0.267 0.000 2.205 53 M HA 0.559 4.989 4.480 -0.083 0.000 0.344 53 M C -1.789 174.583 176.300 0.120 0.000 1.085 53 M CA -0.807 54.592 55.300 0.165 0.000 1.001 53 M CB 1.249 33.690 32.600 -0.265 0.000 1.626 53 M HN 0.484 nan 8.290 nan 0.000 0.442 54 L N 6.093 127.399 121.223 0.137 0.000 2.278 54 L HA 0.415 4.705 4.340 -0.083 0.000 0.287 54 L C -1.325 175.606 176.870 0.102 0.000 1.072 54 L CA 0.530 55.425 54.840 0.091 0.000 0.819 54 L CB 0.579 42.667 42.059 0.048 0.000 1.176 54 L HN 0.608 nan 8.230 nan 0.000 0.435 55 F N 4.063 123.953 119.950 -0.100 0.000 2.493 55 F HA 0.509 4.998 4.527 -0.063 0.000 0.329 55 F C 0.361 176.073 175.800 -0.147 0.000 1.126 55 F CA -0.861 57.067 58.000 -0.120 0.000 0.937 55 F CB 1.037 39.973 39.000 -0.106 0.000 1.146 55 F HN 0.395 nan 8.300 nan 0.000 0.442 56 R N 5.164 125.262 120.500 -0.670 0.000 2.390 56 R HA 0.196 4.486 4.340 -0.083 0.000 0.291 56 R C 0.869 176.845 176.300 -0.540 0.000 1.070 56 R CA -0.150 55.620 56.100 -0.548 0.000 1.014 56 R CB 1.099 31.106 30.300 -0.489 0.000 1.007 56 R HN 0.839 nan 8.270 nan 0.000 0.466 57 K N 0.783 121.031 120.400 -0.254 0.000 2.025 57 K HA -0.049 4.221 4.320 -0.083 0.000 0.207 57 K C -0.010 176.509 176.600 -0.135 0.000 1.049 57 K CA 1.489 57.698 56.287 -0.130 0.000 0.933 57 K CB 0.100 32.569 32.500 -0.051 0.000 0.714 57 K HN 0.703 nan 8.250 nan 0.000 0.438 58 S N 0.802 116.428 115.700 -0.123 0.000 2.584 58 S HA 0.291 4.711 4.470 -0.083 0.000 0.280 58 S C -2.923 171.643 174.600 -0.056 0.000 1.162 58 S CA -1.597 56.553 58.200 -0.084 0.000 0.951 58 S CB 1.680 64.855 63.200 -0.042 0.000 1.108 58 S HN -0.060 nan 8.310 nan 0.000 0.464 59 P HA 0.166 nan 4.420 nan 0.000 0.271 59 P C -0.791 176.403 177.300 -0.177 0.000 1.218 59 P CA -0.210 62.840 63.100 -0.084 0.000 0.780 59 P CB 0.420 32.086 31.700 -0.057 0.000 0.901 60 Q N 1.879 121.570 119.800 -0.182 0.000 2.262 60 Q HA 0.099 4.389 4.340 -0.083 0.000 0.272 60 Q C 0.437 176.195 176.000 -0.403 0.000 1.076 60 Q CA 0.630 56.217 55.803 -0.360 0.000 0.905 60 Q CB 0.236 28.936 28.738 -0.064 0.000 1.182 60 Q HN 0.521 nan 8.270 nan 0.000 0.390 61 E N 1.679 121.440 120.200 -0.732 0.000 2.423 61 E HA 0.343 4.643 4.350 -0.083 0.000 0.280 61 E C -1.507 174.854 176.600 -0.398 0.000 1.030 61 E CA -1.046 55.120 56.400 -0.389 0.000 0.812 61 E CB 0.708 30.297 29.700 -0.184 0.000 1.313 61 E HN 0.303 nan 8.360 nan 0.000 0.456 62 L N 2.151 123.338 121.223 -0.061 0.000 2.360 62 L HA 0.230 4.520 4.340 -0.083 0.000 0.276 62 L C -0.249 176.620 176.870 -0.003 0.000 1.121 62 L CA 0.056 54.921 54.840 0.041 0.000 0.845 62 L CB 0.405 42.519 42.059 0.092 0.000 1.143 62 L HN 0.804 nan 8.230 nan 0.000 0.452 63 L N 3.679 124.892 121.223 -0.017 0.000 2.269 63 L HA 0.218 4.508 4.340 -0.083 0.000 0.200 63 L C 0.328 177.243 176.870 0.075 0.000 1.069 63 L CA 0.330 55.162 54.840 -0.012 0.000 0.804 63 L CB 0.266 42.238 42.059 -0.144 0.000 0.987 63 L HN 0.657 nan 8.230 nan 0.000 0.468 64 c N -2.152 116.506 118.600 0.096 0.000 3.259 64 c HA 0.569 5.090 4.570 -0.083 0.000 0.344 64 c C 0.318 174.523 174.090 0.192 0.000 1.401 64 c CA -1.030 55.377 56.329 0.130 0.000 1.219 64 c CB 0.986 43.537 42.510 0.068 0.000 1.521 64 c HN 0.445 nan 8.230 nan 0.000 0.455 65 G N 0.001 108.926 108.800 0.208 0.000 2.511 65 G HA2 0.887 4.798 3.960 -0.083 0.000 0.316 65 G HA3 0.887 4.798 3.960 -0.083 0.000 0.316 65 G C -0.619 174.399 174.900 0.197 0.000 1.210 65 G CA 0.434 45.686 45.100 0.254 0.000 0.969 65 G HN 1.658 nan 8.290 nan 0.000 0.492 66 A N -0.969 121.981 122.820 0.217 0.000 2.467 66 A HA 0.855 5.125 4.320 -0.083 0.000 0.301 66 A C -0.475 177.242 177.584 0.223 0.000 1.126 66 A CA 0.169 52.324 52.037 0.197 0.000 0.632 66 A CB 1.033 20.141 19.000 0.181 0.000 1.331 66 A HN 2.134 nan 8.150 nan 0.000 0.482 67 S N -0.631 115.201 115.700 0.220 0.000 2.540 67 S HA 0.652 5.072 4.470 -0.083 0.000 0.275 67 S C -1.286 173.451 174.600 0.229 0.000 1.123 67 S CA -0.534 57.813 58.200 0.246 0.000 0.907 67 S CB 1.377 64.712 63.200 0.225 0.000 1.081 67 S HN 1.815 nan 8.310 nan 0.000 0.476 68 L N 3.644 125.015 121.223 0.246 0.000 2.281 68 L HA 0.554 4.844 4.340 -0.083 0.000 0.285 68 L C 0.552 177.523 176.870 0.168 0.000 1.074 68 L CA -0.282 54.684 54.840 0.209 0.000 0.817 68 L CB 0.443 42.613 42.059 0.185 0.000 1.168 68 L HN 0.862 nan 8.230 nan 0.000 0.434 69 I N 1.125 121.801 120.570 0.175 0.000 4.139 69 I HA 0.414 4.535 4.170 -0.083 0.000 0.335 69 I C 0.381 176.584 176.117 0.144 0.000 1.327 69 I CA 0.255 61.629 61.300 0.124 0.000 1.112 69 I CB 0.061 38.132 38.000 0.119 0.000 1.058 69 I HN 0.602 nan 8.210 nan 0.000 0.396 70 S N 0.530 116.366 115.700 0.226 0.000 2.694 70 S HA 0.158 4.578 4.470 -0.083 0.000 0.273 70 S C -0.003 174.822 174.600 0.374 0.000 1.180 70 S CA 0.029 58.402 58.200 0.288 0.000 0.864 70 S CB 0.777 64.165 63.200 0.312 0.000 1.198 70 S HN 0.272 nan 8.310 nan 0.000 0.499 71 D N 0.330 120.959 120.400 0.382 0.000 2.312 71 D HA -0.084 4.506 4.640 -0.083 0.000 0.211 71 D C 1.104 177.492 176.300 0.145 0.000 0.964 71 D CA 1.046 55.210 54.000 0.273 0.000 0.877 71 D CB -0.350 40.433 40.800 -0.029 0.000 0.924 71 D HN 0.764 nan 8.370 nan 0.000 0.515 72 R N -2.257 118.311 120.500 0.113 0.000 2.544 72 R HA 0.291 4.581 4.340 -0.083 0.000 0.426 72 R C -0.978 175.190 176.300 -0.220 0.000 0.943 72 R CA -0.755 55.305 56.100 -0.066 0.000 1.162 72 R CB -0.722 29.473 30.300 -0.175 0.000 1.588 72 R HN -0.059 nan 8.270 nan 0.000 0.563 73 W N 1.100 122.463 121.300 0.106 0.000 2.587 73 W HA 0.585 5.195 4.660 -0.083 0.000 0.324 73 W C -0.605 175.981 176.519 0.112 0.000 1.040 73 W CA -0.830 56.575 57.345 0.099 0.000 1.222 73 W CB 2.220 31.723 29.460 0.072 0.000 1.381 73 W HN -0.275 nan 8.180 nan 0.000 0.483 74 V N 4.952 125.086 119.914 0.366 0.000 2.588 74 V HA 0.396 4.466 4.120 -0.083 0.000 0.304 74 V C -0.852 175.413 176.094 0.286 0.000 1.042 74 V CA -1.037 61.428 62.300 0.274 0.000 0.877 74 V CB 1.546 33.489 31.823 0.199 0.000 0.996 74 V HN 0.333 nan 8.190 nan 0.000 0.425 75 L N 4.598 125.970 121.223 0.247 0.000 2.309 75 L HA 0.879 5.169 4.340 -0.083 0.000 0.282 75 L C 0.036 177.030 176.870 0.206 0.000 1.036 75 L CA 1.020 56.002 54.840 0.236 0.000 0.806 75 L CB 1.788 43.975 42.059 0.213 0.000 1.220 75 L HN 0.864 nan 8.230 nan 0.000 0.429 76 T N 2.768 117.438 114.554 0.192 0.000 2.671 76 T HA 0.788 5.088 4.350 -0.083 0.000 0.300 76 T C -1.481 173.274 174.700 0.092 0.000 1.238 76 T CA -0.062 62.120 62.100 0.137 0.000 1.020 76 T CB 1.102 70.037 68.868 0.112 0.000 1.503 76 T HN 0.848 nan 8.240 nan 0.000 0.497 77 A N 0.744 123.567 122.820 0.005 0.000 2.309 77 A HA 0.726 4.996 4.320 -0.083 0.000 0.298 77 A C 1.483 178.954 177.584 -0.187 0.000 1.165 77 A CA 0.266 52.253 52.037 -0.084 0.000 0.821 77 A CB 0.340 19.244 19.000 -0.160 0.000 1.102 77 A HN 1.213 nan 8.150 nan 0.000 0.500 78 A N 1.570 124.238 122.820 -0.254 0.000 1.908 78 A HA -0.202 4.069 4.320 -0.083 0.000 0.218 78 A C 1.840 179.218 177.584 -0.344 0.000 1.181 78 A CA 1.921 53.698 52.037 -0.433 0.000 0.627 78 A CB -1.099 17.278 19.000 -1.038 0.000 0.818 78 A HN 1.126 nan 8.150 nan 0.000 0.445 79 H N -1.579 117.352 119.070 -0.232 0.000 2.518 79 H HA -0.103 4.403 4.556 -0.083 0.000 0.289 79 H C 1.832 177.187 175.328 0.046 0.000 1.051 79 H CA 1.395 57.434 56.048 -0.015 0.000 1.280 79 H CB -0.800 28.911 29.762 -0.084 0.000 1.380 79 H HN 0.431 nan 8.280 nan 0.000 0.566 80 c N 0.807 119.198 118.600 -0.348 0.000 2.432 80 c HA 0.016 4.536 4.570 -0.083 0.000 0.280 80 c C 2.845 177.034 174.090 0.164 0.000 1.353 80 c CA 0.562 56.834 56.329 -0.095 0.000 1.766 80 c CB -0.757 41.675 42.510 -0.130 0.000 1.924 80 c HN 0.547 nan 8.230 nan 0.000 0.509 81 L N -1.682 119.622 121.223 0.136 0.000 2.467 81 L HA 0.314 4.604 4.340 -0.083 0.000 0.213 81 L C 0.223 177.188 176.870 0.159 0.000 1.053 81 L CA 0.360 55.348 54.840 0.246 0.000 0.847 81 L CB -0.118 42.029 42.059 0.147 0.000 1.075 81 L HN 0.127 nan 8.230 nan 0.000 0.479 82 L N -0.142 121.150 121.223 0.116 0.000 2.415 82 L HA 0.443 4.733 4.340 -0.083 0.000 0.268 82 L C -1.727 175.248 176.870 0.174 0.000 0.984 82 L CA -0.415 54.467 54.840 0.070 0.000 0.853 82 L CB 1.285 43.395 42.059 0.084 0.000 1.215 82 L HN 0.006 nan 8.230 nan 0.000 0.419 83 Y N 7.345 127.549 120.300 -0.160 0.000 2.489 83 Y HA 0.436 4.937 4.550 -0.083 0.000 0.339 83 Y C -2.396 173.304 175.900 -0.333 0.000 1.135 83 Y CA -1.874 56.088 58.100 -0.229 0.000 1.321 83 Y CB 1.188 39.559 38.460 -0.149 0.000 1.098 83 Y HN 0.499 nan 8.280 nan 0.000 0.590 84 P HA -0.095 nan 4.420 nan 0.000 0.216 84 P C -1.466 175.524 177.300 -0.516 0.000 1.150 84 P CA 1.547 64.231 63.100 -0.694 0.000 0.843 84 P CB -0.391 30.668 31.700 -1.068 0.000 0.787 85 P HA -0.113 nan 4.420 nan 0.000 0.223 85 P C 0.317 177.591 177.300 -0.043 0.000 1.144 85 P CA 1.214 64.045 63.100 -0.449 0.000 0.783 85 P CB -0.365 30.889 31.700 -0.743 0.000 0.771 86 W N -0.850 120.313 121.300 -0.229 0.000 2.771 86 W HA 0.247 4.856 4.660 -0.084 0.000 0.412 86 W C 0.030 176.501 176.519 -0.081 0.000 0.965 86 W CA -0.834 56.490 57.345 -0.035 0.000 2.045 86 W CB -1.155 28.398 29.460 0.154 0.000 1.176 86 W HN 0.043 nan 8.180 nan 0.000 0.634 87 D N 0.738 121.151 120.400 0.023 0.000 2.811 87 D HA -0.212 4.378 4.640 -0.083 0.000 0.231 87 D C 0.414 176.646 176.300 -0.112 0.000 1.157 87 D CA 1.035 54.994 54.000 -0.067 0.000 0.716 87 D CB -0.685 40.091 40.800 -0.040 0.000 1.077 87 D HN 0.271 nan 8.370 nan 0.000 0.428 88 K N 1.221 121.562 120.400 -0.098 0.000 2.253 88 K HA 0.252 4.522 4.320 -0.083 0.000 0.277 88 K C -0.376 176.035 176.600 -0.315 0.000 1.053 88 K CA -0.416 55.734 56.287 -0.229 0.000 0.892 88 K CB 0.755 33.269 32.500 0.024 0.000 1.102 88 K HN -0.086 nan 8.250 nan 0.000 0.469 89 N N 5.509 123.909 118.700 -0.500 0.000 2.824 89 N HA 0.159 4.849 4.740 -0.083 0.000 0.224 89 N C -1.780 173.555 175.510 -0.292 0.000 1.418 89 N CA -0.429 52.434 53.050 -0.313 0.000 0.743 89 N CB -0.009 38.347 38.487 -0.218 0.000 1.395 89 N HN 0.267 nan 8.380 nan 0.000 0.548 90 F N 0.581 120.531 119.950 -0.001 0.000 2.382 90 F HA 0.456 4.935 4.527 -0.079 0.000 0.331 90 F C 1.764 177.556 175.800 -0.013 0.000 1.121 90 F CA -0.113 57.884 58.000 -0.005 0.000 1.183 90 F CB 1.080 40.081 39.000 0.002 0.000 1.207 90 F HN 0.182 nan 8.300 nan 0.000 0.555 91 T N -1.954 112.715 114.554 0.192 0.000 2.927 91 T HA 0.362 4.662 4.350 -0.083 0.000 0.286 91 T C 0.752 175.488 174.700 0.060 0.000 1.040 91 T CA -0.729 61.422 62.100 0.084 0.000 1.010 91 T CB 1.383 70.275 68.868 0.041 0.000 1.177 91 T HN 0.438 nan 8.240 nan 0.000 0.546 92 E N 0.569 120.777 120.200 0.012 0.000 2.147 92 E HA -0.151 4.150 4.350 -0.083 0.000 0.199 92 E C 1.704 178.305 176.600 0.001 0.000 1.005 92 E CA 1.427 57.823 56.400 -0.007 0.000 0.810 92 E CB -0.202 29.477 29.700 -0.035 0.000 0.736 92 E HN 0.502 nan 8.360 nan 0.000 0.460 93 N N 0.265 118.971 118.700 0.010 0.000 2.353 93 N HA -0.042 4.648 4.740 -0.083 0.000 0.185 93 N C 0.234 175.751 175.510 0.013 0.000 1.098 93 N CA 0.383 53.438 53.050 0.008 0.000 0.872 93 N CB 0.340 38.831 38.487 0.006 0.000 0.970 93 N HN 0.162 nan 8.380 nan 0.000 0.467 94 D N 0.304 120.723 120.400 0.032 0.000 2.355 94 D HA 0.099 4.689 4.640 -0.083 0.000 0.218 94 D C 0.389 176.645 176.300 -0.073 0.000 1.004 94 D CA 0.418 54.434 54.000 0.026 0.000 0.880 94 D CB 0.963 41.864 40.800 0.168 0.000 0.911 94 D HN 0.230 nan 8.370 nan 0.000 0.528 95 L N 0.392 121.579 121.223 -0.060 0.000 2.354 95 L HA 0.503 4.794 4.340 -0.083 0.000 0.264 95 L C -0.547 176.313 176.870 -0.016 0.000 1.008 95 L CA -0.765 54.023 54.840 -0.087 0.000 0.819 95 L CB 2.602 44.606 42.059 -0.093 0.000 1.339 95 L HN -0.319 nan 8.230 nan 0.000 0.420 96 L N 2.244 123.482 121.223 0.026 0.000 2.381 96 L HA 0.675 4.965 4.340 -0.083 0.000 0.268 96 L C -0.594 176.326 176.870 0.083 0.000 0.997 96 L CA -1.126 53.757 54.840 0.073 0.000 0.818 96 L CB 2.499 44.642 42.059 0.140 0.000 1.310 96 L HN 0.380 nan 8.230 nan 0.000 0.416 97 V N 0.192 120.143 119.914 0.061 0.000 2.435 97 V HA 0.619 4.689 4.120 -0.083 0.000 0.290 97 V C -0.427 175.694 176.094 0.045 0.000 1.030 97 V CA -0.653 61.687 62.300 0.067 0.000 0.881 97 V CB 1.402 33.270 31.823 0.074 0.000 0.983 97 V HN 0.751 nan 8.190 nan 0.000 0.445 98 R N 5.345 125.858 120.500 0.021 0.000 2.343 98 R HA 0.749 5.039 4.340 -0.083 0.000 0.320 98 R C -0.990 175.323 176.300 0.020 0.000 0.956 98 R CA -0.513 55.571 56.100 -0.027 0.000 0.836 98 R CB 1.943 32.148 30.300 -0.159 0.000 1.151 98 R HN 0.780 nan 8.270 nan 0.000 0.450 99 I N 0.727 121.324 120.570 0.045 0.000 2.530 99 I HA 0.441 4.561 4.170 -0.083 0.000 0.297 99 I C 0.946 177.111 176.117 0.080 0.000 1.011 99 I CA -0.605 60.751 61.300 0.093 0.000 1.107 99 I CB 2.097 40.165 38.000 0.114 0.000 1.285 99 I HN 0.897 nan 8.210 nan 0.000 0.436 100 G N 3.456 112.322 108.800 0.109 0.000 2.132 100 G HA2 -0.206 3.705 3.960 -0.083 0.000 0.228 100 G HA3 -0.206 3.705 3.960 -0.083 0.000 0.228 100 G C 0.050 174.992 174.900 0.069 0.000 1.000 100 G CA -0.396 44.767 45.100 0.105 0.000 0.693 100 G HN 0.595 nan 8.290 nan 0.000 0.515 101 K N -1.337 119.139 120.400 0.127 0.000 2.090 101 K HA 0.612 4.882 4.320 -0.083 0.000 0.250 101 K C 0.745 177.546 176.600 0.335 0.000 1.004 101 K CA -0.233 56.135 56.287 0.134 0.000 0.919 101 K CB 1.151 33.651 32.500 -0.000 0.000 1.045 101 K HN 0.335 nan 8.250 nan 0.000 0.471 102 H N -0.731 118.433 119.070 0.157 0.000 2.006 102 H HA 0.110 4.604 4.556 -0.103 0.000 0.189 102 H C 0.011 175.507 175.328 0.280 0.000 0.887 102 H CA 0.140 56.309 56.048 0.201 0.000 0.958 102 H CB 0.400 30.182 29.762 0.033 0.000 1.163 102 H HN 0.454 nan 8.280 nan 0.000 0.364 103 S N 0.920 116.673 115.700 0.088 0.000 2.549 103 S HA 0.083 4.504 4.470 -0.083 0.000 0.279 103 S C 1.454 175.991 174.600 -0.105 0.000 1.321 103 S CA -0.210 57.984 58.200 -0.009 0.000 1.054 103 S CB 0.757 63.943 63.200 -0.024 0.000 0.899 103 S HN 0.541 nan 8.310 nan 0.000 0.497 104 R N 2.156 122.582 120.500 -0.124 0.000 2.075 104 R HA -0.078 4.212 4.340 -0.083 0.000 0.232 104 R C 1.799 177.921 176.300 -0.297 0.000 1.126 104 R CA 2.149 58.022 56.100 -0.377 0.000 0.963 104 R CB -0.481 29.777 30.300 -0.069 0.000 0.858 104 R HN 0.852 nan 8.270 nan 0.000 0.435 105 T N -2.737 111.725 114.554 -0.154 0.000 2.969 105 T HA 0.130 4.430 4.350 -0.083 0.000 0.250 105 T C 0.847 175.492 174.700 -0.092 0.000 1.021 105 T CA -0.484 61.553 62.100 -0.104 0.000 1.003 105 T CB -0.009 68.837 68.868 -0.037 0.000 1.040 105 T HN 0.174 nan 8.240 nan 0.000 0.492 106 R N 0.686 121.134 120.500 -0.086 0.000 2.594 106 R HA 0.213 4.503 4.340 -0.083 0.000 0.272 106 R C -0.827 175.439 176.300 -0.057 0.000 1.074 106 R CA -0.642 55.425 56.100 -0.054 0.000 1.105 106 R CB 0.078 30.347 30.300 -0.051 0.000 1.008 106 R HN 0.350 nan 8.270 nan 0.000 0.472 107 Y N 3.170 123.391 120.300 -0.132 0.000 2.504 107 Y HA 0.153 4.672 4.550 -0.051 0.000 0.351 107 Y C -0.814 175.017 175.900 -0.116 0.000 0.988 107 Y CA -0.379 57.633 58.100 -0.146 0.000 1.239 107 Y CB 0.720 39.105 38.460 -0.125 0.000 1.128 107 Y HN 0.676 nan 8.280 nan 0.000 0.525 108 E N 6.650 126.492 120.200 -0.597 0.000 1.892 108 E HA 0.080 4.380 4.350 -0.083 0.000 0.271 108 E C -0.136 176.082 176.600 -0.636 0.000 1.146 108 E CA -0.328 55.783 56.400 -0.481 0.000 1.096 108 E CB 0.126 29.641 29.700 -0.308 0.000 1.155 108 E HN 0.553 nan 8.360 nan 0.000 0.458 109 R N 2.237 122.353 120.500 -0.639 0.000 2.585 109 R HA -0.094 4.196 4.340 -0.083 0.000 0.275 109 R C 0.147 176.286 176.300 -0.268 0.000 1.018 109 R CA 0.411 56.217 56.100 -0.490 0.000 1.072 109 R CB 0.160 30.345 30.300 -0.192 0.000 0.953 109 R HN 0.441 nan 8.270 nan 0.000 0.419 110 N N 1.821 120.411 118.700 -0.184 0.000 2.900 110 N HA -0.255 4.435 4.740 -0.083 0.000 0.240 110 N C 0.242 175.683 175.510 -0.115 0.000 0.953 110 N CA 2.010 54.998 53.050 -0.102 0.000 0.950 110 N CB -1.018 37.429 38.487 -0.067 0.000 1.102 110 N HN 0.627 nan 8.380 nan 0.000 0.593 111 I N 0.298 120.746 120.570 -0.205 0.000 3.393 111 I HA 0.013 4.133 4.170 -0.083 0.000 0.250 111 I C 1.020 177.041 176.117 -0.159 0.000 1.122 111 I CA -0.092 61.066 61.300 -0.237 0.000 1.484 111 I CB -0.001 37.743 38.000 -0.428 0.000 1.468 111 I HN 0.125 nan 8.210 nan 0.000 0.461 112 E N 2.930 123.005 120.200 -0.209 0.000 2.390 112 E HA 0.212 4.512 4.350 -0.083 0.000 0.261 112 E C -0.786 175.777 176.600 -0.062 0.000 1.076 112 E CA -0.404 55.921 56.400 -0.126 0.000 0.905 112 E CB 0.721 30.320 29.700 -0.168 0.000 0.984 112 E HN -0.036 nan 8.360 nan 0.000 0.427 113 K N 2.277 122.678 120.400 0.002 0.000 2.259 113 K HA 0.483 4.753 4.320 -0.083 0.000 0.252 113 K C -0.544 176.078 176.600 0.036 0.000 0.936 113 K CA -0.702 55.605 56.287 0.034 0.000 0.810 113 K CB 1.722 34.258 32.500 0.060 0.000 1.143 113 K HN 0.563 nan 8.250 nan 0.000 0.427 114 I N 1.457 122.055 120.570 0.047 0.000 2.378 114 I HA 0.270 4.391 4.170 -0.083 0.000 0.291 114 I C -0.177 175.960 176.117 0.032 0.000 0.992 114 I CA -0.500 60.821 61.300 0.035 0.000 1.154 114 I CB 1.902 39.923 38.000 0.035 0.000 1.315 114 I HN 0.345 nan 8.210 nan 0.000 0.448 115 S N 6.357 122.075 115.700 0.031 0.000 2.568 115 S HA 0.657 5.078 4.470 -0.083 0.000 0.293 115 S C -0.399 174.211 174.600 0.017 0.000 1.089 115 S CA -0.805 57.409 58.200 0.023 0.000 0.945 115 S CB 2.215 65.431 63.200 0.026 0.000 1.077 115 S HN 0.454 nan 8.310 nan 0.000 0.485 116 M N 2.026 121.629 119.600 0.004 0.000 2.444 116 M HA 0.493 4.924 4.480 -0.083 0.000 0.319 116 M C -0.931 175.360 176.300 -0.015 0.000 1.183 116 M CA -0.518 54.780 55.300 -0.002 0.000 1.032 116 M CB 0.641 33.237 32.600 -0.007 0.000 1.569 116 M HN 0.381 nan 8.290 nan 0.000 0.468 117 L N 0.804 122.016 121.223 -0.019 0.000 2.325 117 L HA 0.308 4.598 4.340 -0.083 0.000 0.279 117 L C 0.992 177.831 176.870 -0.051 0.000 1.054 117 L CA -0.211 54.608 54.840 -0.035 0.000 0.804 117 L CB 1.209 43.255 42.059 -0.022 0.000 1.200 117 L HN 0.835 nan 8.230 nan 0.000 0.436 118 E N 1.874 122.027 120.200 -0.077 0.000 2.127 118 E HA 0.004 4.304 4.350 -0.083 0.000 0.191 118 E C 0.053 176.596 176.600 -0.096 0.000 0.964 118 E CA 0.551 56.905 56.400 -0.078 0.000 0.832 118 E CB 0.695 30.342 29.700 -0.087 0.000 0.790 118 E HN 0.465 nan 8.360 nan 0.000 0.465 119 K N 0.077 120.401 120.400 -0.126 0.000 2.546 119 K HA 0.436 4.706 4.320 -0.083 0.000 0.264 119 K C -1.864 174.587 176.600 -0.248 0.000 0.937 119 K CA -0.430 55.718 56.287 -0.233 0.000 0.833 119 K CB 1.573 33.889 32.500 -0.306 0.000 1.378 119 K HN 0.037 nan 8.250 nan 0.000 0.432 120 I N 3.933 124.289 120.570 -0.357 0.000 2.474 120 I HA 0.405 4.525 4.170 -0.083 0.000 0.294 120 I C -1.089 174.809 176.117 -0.364 0.000 1.005 120 I CA -0.967 60.220 61.300 -0.188 0.000 1.113 120 I CB 1.357 39.327 38.000 -0.051 0.000 1.289 120 I HN 0.561 nan 8.210 nan 0.000 0.436 121 Y N 6.220 126.621 120.300 0.168 0.000 2.326 121 Y HA 0.487 4.987 4.550 -0.084 0.000 0.331 121 Y C -0.085 176.038 175.900 0.371 0.000 0.962 121 Y CA -0.857 57.382 58.100 0.232 0.000 1.167 121 Y CB 1.313 39.899 38.460 0.211 0.000 1.148 121 Y HN 0.203 nan 8.280 nan 0.000 0.463 122 I N 2.995 123.806 120.570 0.402 0.000 2.437 122 I HA 0.148 4.268 4.170 -0.083 0.000 0.298 122 I C 0.553 176.811 176.117 0.235 0.000 0.984 122 I CA -0.758 60.708 61.300 0.276 0.000 1.214 122 I CB 1.011 39.121 38.000 0.184 0.000 1.365 122 I HN 0.663 nan 8.210 nan 0.000 0.469 123 H N 8.229 127.154 119.070 -0.242 0.000 3.094 123 H HA 0.018 4.524 4.556 -0.084 0.000 0.320 123 H C -1.506 173.747 175.328 -0.124 0.000 1.000 123 H CA -0.662 55.007 56.048 -0.632 0.000 1.413 123 H CB 1.253 30.532 29.762 -0.805 0.000 1.405 123 H HN 0.337 nan 8.280 nan 0.000 0.586 124 P HA -0.133 nan 4.420 nan 0.000 0.218 124 P C 0.420 177.851 177.300 0.218 0.000 1.148 124 P CA 1.440 64.620 63.100 0.133 0.000 0.822 124 P CB 0.273 32.016 31.700 0.071 0.000 0.784 125 R N -1.739 118.993 120.500 0.386 0.000 2.552 125 R HA 0.129 4.419 4.340 -0.083 0.000 0.314 125 R C 0.284 176.612 176.300 0.046 0.000 1.041 125 R CA -0.700 55.493 56.100 0.156 0.000 1.076 125 R CB -0.520 29.839 30.300 0.098 0.000 1.290 125 R HN 0.132 nan 8.270 nan 0.000 0.563 126 Y N 2.432 122.733 120.300 0.002 0.000 2.802 126 Y HA -0.081 4.420 4.550 -0.082 0.000 0.333 126 Y C 0.014 175.910 175.900 -0.006 0.000 1.244 126 Y CA -0.464 57.625 58.100 -0.017 0.000 1.558 126 Y CB 0.082 38.599 38.460 0.096 0.000 1.233 126 Y HN -0.063 nan 8.280 nan 0.000 0.547 127 N N 8.505 126.999 118.700 -0.344 0.000 2.949 127 N HA 0.042 4.732 4.740 -0.083 0.000 0.243 127 N C 0.545 175.672 175.510 -0.638 0.000 1.113 127 N CA -0.499 52.238 53.050 -0.522 0.000 0.980 127 N CB -0.242 38.054 38.487 -0.320 0.000 1.256 127 N HN 0.887 nan 8.380 nan 0.000 0.508 128 W N 2.643 123.435 121.300 -0.847 0.000 2.678 128 W HA 0.089 4.700 4.660 -0.082 0.000 0.256 128 W C 0.716 177.058 176.519 -0.294 0.000 1.280 128 W CA -0.268 56.757 57.345 -0.533 0.000 1.345 128 W CB -0.290 28.890 29.460 -0.468 0.000 1.118 128 W HN 0.284 nan 8.180 nan 0.000 0.629 129 R N 0.799 120.806 120.500 -0.822 0.000 2.090 129 R HA -0.066 4.224 4.340 -0.083 0.000 0.228 129 R C 2.099 178.187 176.300 -0.353 0.000 1.110 129 R CA 1.807 57.506 56.100 -0.669 0.000 0.973 129 R CB -0.106 29.671 30.300 -0.872 0.000 0.869 129 R HN 0.302 nan 8.270 nan 0.000 0.440 130 E N 0.101 120.090 120.200 -0.350 0.000 2.329 130 E HA -0.038 4.262 4.350 -0.083 0.000 0.189 130 E C 0.265 176.685 176.600 -0.300 0.000 0.997 130 E CA 0.459 56.692 56.400 -0.280 0.000 1.062 130 E CB 0.435 29.978 29.700 -0.262 0.000 1.260 130 E HN 0.267 nan 8.360 nan 0.000 0.490 131 N N 0.238 118.745 118.700 -0.322 0.000 2.184 131 N HA 0.109 4.799 4.740 -0.083 0.000 0.234 131 N C -0.062 175.191 175.510 -0.429 0.000 1.282 131 N CA -0.043 52.746 53.050 -0.435 0.000 0.877 131 N CB 0.337 38.619 38.487 -0.341 0.000 1.184 131 N HN 0.318 nan 8.380 nan 0.000 0.510 132 L N -0.260 120.807 121.223 -0.260 0.000 3.865 132 L HA -0.239 4.051 4.340 -0.083 0.000 0.408 132 L C -0.546 176.376 176.870 0.086 0.000 1.209 132 L CA 0.635 55.457 54.840 -0.030 0.000 0.940 132 L CB -1.727 40.279 42.059 -0.087 0.000 1.971 132 L HN 0.238 nan 8.230 nan 0.000 0.899 133 D N 1.428 121.819 120.400 -0.015 0.000 2.455 133 D HA 0.190 4.780 4.640 -0.083 0.000 0.241 133 D C 0.891 177.214 176.300 0.040 0.000 1.138 133 D CA 0.446 54.451 54.000 0.009 0.000 0.877 133 D CB 0.425 41.184 40.800 -0.068 0.000 1.187 133 D HN 0.209 nan 8.370 nan 0.000 0.451 134 R N 1.659 122.155 120.500 -0.007 0.000 3.332 134 R HA -0.201 4.089 4.340 -0.083 0.000 0.263 134 R C -0.805 175.507 176.300 0.020 0.000 1.053 134 R CA 0.428 56.451 56.100 -0.129 0.000 0.705 134 R CB -1.680 28.325 30.300 -0.492 0.000 1.166 134 R HN 0.440 nan 8.270 nan 0.000 0.427 135 D N 1.467 121.933 120.400 0.111 0.000 2.498 135 D HA 0.347 4.937 4.640 -0.083 0.000 0.229 135 D C -0.136 176.160 176.300 -0.007 0.000 1.188 135 D CA 0.203 54.251 54.000 0.081 0.000 1.028 135 D CB 0.151 41.090 40.800 0.231 0.000 1.087 135 D HN 0.401 nan 8.370 nan 0.000 0.510 136 I N 1.003 121.512 120.570 -0.102 0.000 2.842 136 I HA 0.642 4.762 4.170 -0.083 0.000 0.297 136 I C -1.975 174.161 176.117 0.032 0.000 1.380 136 I CA -0.591 60.716 61.300 0.010 0.000 1.018 136 I CB 1.767 39.822 38.000 0.092 0.000 1.311 136 I HN 0.278 nan 8.210 nan 0.000 0.439 137 A N 7.016 129.959 122.820 0.204 0.000 2.574 137 A HA 0.787 5.057 4.320 -0.083 0.000 0.297 137 A C -2.091 175.747 177.584 0.424 0.000 1.062 137 A CA -0.499 51.742 52.037 0.340 0.000 0.686 137 A CB 1.702 20.806 19.000 0.173 0.000 1.285 137 A HN 0.622 nan 8.150 nan 0.000 0.403 138 L N 1.511 123.051 121.223 0.529 0.000 2.331 138 L HA 0.733 5.023 4.340 -0.083 0.000 0.275 138 L C -0.330 176.845 176.870 0.507 0.000 1.022 138 L CA -0.363 54.761 54.840 0.474 0.000 0.812 138 L CB 1.870 44.144 42.059 0.357 0.000 1.257 138 L HN 0.755 nan 8.230 nan 0.000 0.435 139 M N 3.037 122.908 119.600 0.451 0.000 2.204 139 M HA 0.401 4.832 4.480 -0.083 0.000 0.293 139 M C -0.865 175.499 176.300 0.108 0.000 0.994 139 M CA -0.518 54.943 55.300 0.267 0.000 0.925 139 M CB 2.259 34.955 32.600 0.160 0.000 1.577 139 M HN 0.349 nan 8.290 nan 0.000 0.439 140 K N 3.982 124.305 120.400 -0.128 0.000 2.227 140 K HA 0.577 4.848 4.320 -0.083 0.000 0.280 140 K C -1.087 175.328 176.600 -0.308 0.000 1.041 140 K CA -0.441 55.487 56.287 -0.597 0.000 0.905 140 K CB 0.937 32.994 32.500 -0.738 0.000 1.068 140 K HN 0.740 nan 8.250 nan 0.000 0.470 141 L N 4.299 125.346 121.223 -0.294 0.000 2.417 141 L HA 0.108 4.399 4.340 -0.083 0.000 0.268 141 L C 1.488 178.276 176.870 -0.137 0.000 1.158 141 L CA -0.378 54.373 54.840 -0.147 0.000 0.819 141 L CB 0.700 42.705 42.059 -0.089 0.000 1.112 141 L HN 0.722 nan 8.230 nan 0.000 0.458 142 K N 1.503 121.854 120.400 -0.081 0.000 2.044 142 K HA -0.086 4.184 4.320 -0.083 0.000 0.210 142 K C -0.075 176.490 176.600 -0.059 0.000 1.049 142 K CA 1.738 57.988 56.287 -0.062 0.000 0.927 142 K CB 0.178 32.655 32.500 -0.038 0.000 0.713 142 K HN 0.453 nan 8.250 nan 0.000 0.443 143 K N 0.107 120.477 120.400 -0.050 0.000 2.469 143 K HA 0.317 4.588 4.320 -0.083 0.000 0.254 143 K C -2.710 173.865 176.600 -0.042 0.000 0.939 143 K CA -2.302 53.959 56.287 -0.042 0.000 0.812 143 K CB 2.075 34.560 32.500 -0.026 0.000 1.301 143 K HN -0.102 nan 8.250 nan 0.000 0.433 144 P HA -0.051 nan 4.420 nan 0.000 0.266 144 P C -0.495 176.786 177.300 -0.031 0.000 1.195 144 P CA -0.268 62.807 63.100 -0.042 0.000 0.768 144 P CB 0.767 32.430 31.700 -0.062 0.000 0.838 145 V N 2.370 122.285 119.914 0.002 0.000 2.617 145 V HA 0.556 4.626 4.120 -0.083 0.000 0.298 145 V C -0.023 176.047 176.094 -0.042 0.000 1.048 145 V CA -0.708 61.614 62.300 0.036 0.000 0.964 145 V CB 1.235 33.136 31.823 0.130 0.000 1.004 145 V HN 0.766 nan 8.190 nan 0.000 0.466 146 A N 6.056 128.867 122.820 -0.016 0.000 2.328 146 A HA 0.696 4.966 4.320 -0.083 0.000 0.284 146 A C -0.495 177.170 177.584 0.134 0.000 1.160 146 A CA -0.381 51.611 52.037 -0.075 0.000 0.818 146 A CB 0.063 19.047 19.000 -0.028 0.000 1.087 146 A HN 0.657 nan 8.150 nan 0.000 0.504 147 F N 1.448 121.426 119.950 0.046 0.000 2.403 147 F HA 0.577 5.052 4.527 -0.086 0.000 0.320 147 F C 1.300 177.142 175.800 0.070 0.000 1.176 147 F CA -0.194 57.847 58.000 0.069 0.000 1.206 147 F CB 0.872 39.917 39.000 0.074 0.000 1.235 147 F HN 0.790 nan 8.300 nan 0.000 0.565 148 S N -0.932 114.936 115.700 0.281 0.000 2.724 148 S HA 0.295 4.715 4.470 -0.083 0.000 0.278 148 S C -0.037 174.546 174.600 -0.029 0.000 1.190 148 S CA -0.746 57.525 58.200 0.117 0.000 0.860 148 S CB 1.079 64.364 63.200 0.142 0.000 1.206 148 S HN 0.324 nan 8.310 nan 0.000 0.507 149 D N 0.059 120.294 120.400 -0.275 0.000 2.263 149 D HA 0.037 4.627 4.640 -0.083 0.000 0.208 149 D C 0.697 176.616 176.300 -0.635 0.000 0.971 149 D CA 1.573 55.232 54.000 -0.570 0.000 0.867 149 D CB -0.298 39.951 40.800 -0.917 0.000 0.929 149 D HN 0.604 nan 8.370 nan 0.000 0.492 150 Y N -0.778 119.504 120.300 -0.031 0.000 2.481 150 Y HA 0.390 4.913 4.550 -0.045 0.000 0.247 150 Y C 0.558 176.432 175.900 -0.043 0.000 1.151 150 Y CA -0.253 57.810 58.100 -0.061 0.000 1.238 150 Y CB 0.809 39.241 38.460 -0.048 0.000 1.179 150 Y HN -0.205 nan 8.280 nan 0.000 0.524 151 I N 0.395 121.025 120.570 0.100 0.000 2.497 151 I HA 0.333 4.453 4.170 -0.083 0.000 0.284 151 I C -1.359 174.777 176.117 0.032 0.000 1.060 151 I CA -0.496 60.866 61.300 0.103 0.000 1.071 151 I CB 1.661 39.779 38.000 0.196 0.000 1.216 151 I HN 0.054 nan 8.210 nan 0.000 0.442 152 H N 7.035 125.980 119.070 -0.209 0.000 3.123 152 H HA 0.387 4.892 4.556 -0.085 0.000 0.346 152 H C -2.925 172.303 175.328 -0.168 0.000 1.138 152 H CA -0.915 54.896 56.048 -0.395 0.000 1.273 152 H CB 3.045 32.690 29.762 -0.194 0.000 1.926 152 H HN 0.193 nan 8.280 nan 0.000 0.524 153 P HA 0.088 nan 4.420 nan 0.000 0.274 153 P C -0.569 176.767 177.300 0.060 0.000 1.231 153 P CA -0.296 62.710 63.100 -0.157 0.000 0.790 153 P CB 1.700 33.242 31.700 -0.264 0.000 0.951 154 V N 2.650 122.538 119.914 -0.044 0.000 2.863 154 V HA 0.238 4.308 4.120 -0.083 0.000 0.307 154 V C -0.090 175.845 176.094 -0.264 0.000 1.061 154 V CA -0.439 61.599 62.300 -0.437 0.000 1.024 154 V CB 1.184 32.431 31.823 -0.960 0.000 1.049 154 V HN 0.685 nan 8.190 nan 0.000 0.471 155 C N 5.396 124.491 119.300 -0.341 0.000 2.539 155 C HA 0.482 4.892 4.460 -0.083 0.000 0.392 155 C C 0.222 175.186 174.990 -0.044 0.000 1.269 155 C CA -0.895 57.974 59.018 -0.248 0.000 2.250 155 C CB -0.169 27.205 27.740 -0.610 0.000 2.584 155 C HN 0.720 nan 8.230 nan 0.000 0.589 156 L N 4.610 125.891 121.223 0.097 0.000 2.334 156 L HA 0.390 4.680 4.340 -0.083 0.000 0.277 156 L C -1.829 175.252 176.870 0.352 0.000 1.075 156 L CA -1.346 53.617 54.840 0.205 0.000 0.804 156 L CB 0.979 43.130 42.059 0.152 0.000 1.174 156 L HN 0.462 nan 8.230 nan 0.000 0.438 157 P HA 0.090 nan 4.420 nan 0.000 0.271 157 P C -1.435 175.953 177.300 0.147 0.000 1.216 157 P CA -0.449 62.749 63.100 0.163 0.000 0.776 157 P CB 0.754 32.499 31.700 0.076 0.000 0.881 158 D N 0.849 121.234 120.400 -0.025 0.000 2.387 158 D HA 0.178 4.768 4.640 -0.083 0.000 0.251 158 D C 1.449 177.539 176.300 -0.350 0.000 1.141 158 D CA -0.861 53.128 54.000 -0.019 0.000 0.987 158 D CB 0.828 41.614 40.800 -0.023 0.000 1.116 158 D HN 0.243 nan 8.370 nan 0.000 0.491 159 R N -0.258 120.035 120.500 -0.346 0.000 2.117 159 R HA -0.245 4.045 4.340 -0.083 0.000 0.243 159 R C 1.092 177.085 176.300 -0.512 0.000 1.143 159 R CA 1.692 57.352 56.100 -0.735 0.000 0.968 159 R CB -0.031 30.191 30.300 -0.131 0.000 0.863 159 R HN 0.526 nan 8.270 nan 0.000 0.444 160 E N -0.762 119.248 120.200 -0.316 0.000 2.112 160 E HA -0.050 4.250 4.350 -0.083 0.000 0.190 160 E C 1.945 178.371 176.600 -0.290 0.000 0.979 160 E CA 1.671 57.912 56.400 -0.264 0.000 0.814 160 E CB -0.253 29.313 29.700 -0.224 0.000 0.762 160 E HN 0.268 nan 8.360 nan 0.000 0.460 161 T N 0.704 115.055 114.554 -0.338 0.000 2.708 161 T HA -0.155 4.145 4.350 -0.083 0.000 0.266 161 T C 1.950 176.469 174.700 -0.301 0.000 1.037 161 T CA 1.416 63.301 62.100 -0.358 0.000 1.146 161 T CB -0.407 68.078 68.868 -0.638 0.000 0.865 161 T HN 0.281 nan 8.240 nan 0.000 0.435 162 A N 1.569 124.165 122.820 -0.373 0.000 1.883 162 A HA 0.076 4.346 4.320 -0.083 0.000 0.217 162 A C 2.660 180.116 177.584 -0.215 0.000 1.186 162 A CA 2.002 53.852 52.037 -0.312 0.000 0.624 162 A CB -1.203 17.491 19.000 -0.510 0.000 0.822 162 A HN 0.514 nan 8.150 nan 0.000 0.444 163 A N -1.078 121.599 122.820 -0.238 0.000 1.902 163 A HA -0.111 4.160 4.320 -0.083 0.000 0.217 163 A C 2.492 180.035 177.584 -0.068 0.000 1.181 163 A CA 2.275 54.230 52.037 -0.136 0.000 0.623 163 A CB -0.822 18.094 19.000 -0.141 0.000 0.818 163 A HN 0.580 nan 8.150 nan 0.000 0.443 164 S N -1.370 114.294 115.700 -0.060 0.000 2.425 164 S HA 0.125 4.545 4.470 -0.083 0.000 0.225 164 S C 1.693 176.369 174.600 0.128 0.000 1.024 164 S CA 0.919 59.149 58.200 0.049 0.000 0.951 164 S CB -0.246 63.004 63.200 0.083 0.000 0.796 164 S HN 0.475 nan 8.310 nan 0.000 0.498 165 L N 0.418 121.669 121.223 0.046 0.000 2.470 165 L HA 0.386 4.677 4.340 -0.083 0.000 0.219 165 L C 0.411 177.364 176.870 0.139 0.000 1.071 165 L CA 0.160 55.044 54.840 0.073 0.000 0.850 165 L CB 0.057 42.080 42.059 -0.060 0.000 1.040 165 L HN 0.181 nan 8.230 nan 0.000 0.475 166 L N 2.310 123.514 121.223 -0.031 0.000 2.382 166 L HA 0.114 4.404 4.340 -0.083 0.000 0.259 166 L C -0.474 176.303 176.870 -0.154 0.000 1.291 166 L CA 0.357 55.096 54.840 -0.169 0.000 1.176 166 L CB -0.241 41.655 42.059 -0.272 0.000 1.373 166 L HN 0.312 nan 8.230 nan 0.000 0.426 167 Q N 1.632 121.329 119.800 -0.172 0.000 2.359 167 Q HA 0.522 4.812 4.340 -0.083 0.000 0.274 167 Q C -0.420 175.316 176.000 -0.441 0.000 1.074 167 Q CA -0.889 54.689 55.803 -0.374 0.000 0.810 167 Q CB 2.667 31.027 28.738 -0.631 0.000 1.342 167 Q HN 0.523 nan 8.270 nan 0.000 0.427 168 A N 0.668 123.288 122.820 -0.334 0.000 2.567 168 A HA 0.400 4.670 4.320 -0.083 0.000 0.240 168 A C 1.235 178.643 177.584 -0.294 0.000 1.053 168 A CA 1.369 53.251 52.037 -0.258 0.000 0.755 168 A CB -0.649 18.237 19.000 -0.191 0.000 0.978 168 A HN 1.098 nan 8.150 nan 0.000 0.507 169 G N 0.879 109.573 108.800 -0.176 0.000 2.284 169 G HA2 -0.234 3.676 3.960 -0.083 0.000 0.230 169 G HA3 -0.234 3.676 3.960 -0.083 0.000 0.230 169 G C 0.195 175.114 174.900 0.031 0.000 1.021 169 G CA 0.329 45.373 45.100 -0.092 0.000 0.619 169 G HN 0.807 nan 8.290 nan 0.000 0.510 170 Y N 1.766 122.033 120.300 -0.056 0.000 2.480 170 Y HA 0.529 5.029 4.550 -0.083 0.000 0.338 170 Y C 1.208 177.086 175.900 -0.037 0.000 1.220 170 Y CA -0.526 57.542 58.100 -0.054 0.000 1.430 170 Y CB 0.455 38.871 38.460 -0.072 0.000 1.311 170 Y HN 0.162 nan 8.280 nan 0.000 0.575 171 K N 1.207 121.691 120.400 0.139 0.000 2.138 171 K HA 0.659 4.929 4.320 -0.083 0.000 0.263 171 K C 0.250 176.846 176.600 -0.007 0.000 0.965 171 K CA -0.565 55.753 56.287 0.053 0.000 0.868 171 K CB 1.611 34.126 32.500 0.025 0.000 1.083 171 K HN 0.861 nan 8.250 nan 0.000 0.443 172 G N 1.097 109.827 108.800 -0.118 0.000 2.788 172 G HA2 0.536 4.446 3.960 -0.083 0.000 0.293 172 G HA3 0.536 4.446 3.960 -0.083 0.000 0.293 172 G C -1.366 173.167 174.900 -0.611 0.000 1.305 172 G CA -0.629 44.129 45.100 -0.569 0.000 1.005 172 G HN 0.506 nan 8.290 nan 0.000 0.496 173 R N -0.607 119.509 120.500 -0.641 0.000 2.561 173 R HA 0.625 4.915 4.340 -0.083 0.000 0.297 173 R C -1.530 174.587 176.300 -0.305 0.000 0.969 173 R CA -0.424 55.494 56.100 -0.303 0.000 0.879 173 R CB 2.073 32.338 30.300 -0.060 0.000 1.178 173 R HN 0.333 nan 8.270 nan 0.000 0.445 174 V N 2.818 122.651 119.914 -0.134 0.000 2.628 174 V HA 0.573 4.643 4.120 -0.083 0.000 0.306 174 V C -0.261 175.829 176.094 -0.006 0.000 1.045 174 V CA -0.688 61.617 62.300 0.009 0.000 0.905 174 V CB 1.941 33.862 31.823 0.163 0.000 0.997 174 V HN 1.002 nan 8.190 nan 0.000 0.436 175 T N 0.149 114.696 114.554 -0.011 0.000 2.903 175 T HA 0.953 5.253 4.350 -0.083 0.000 0.299 175 T C -0.257 174.349 174.700 -0.158 0.000 1.093 175 T CA -0.292 61.736 62.100 -0.121 0.000 1.002 175 T CB 2.107 70.860 68.868 -0.192 0.000 1.127 175 T HN 1.507 nan 8.240 nan 0.000 0.488 176 G N -0.133 108.488 108.800 -0.298 0.000 2.338 176 G HA2 0.407 4.317 3.960 -0.083 0.000 0.295 176 G HA3 0.407 4.317 3.960 -0.083 0.000 0.295 176 G C -1.122 173.580 174.900 -0.331 0.000 1.461 176 G CA -0.858 44.063 45.100 -0.299 0.000 0.817 176 G HN 0.676 nan 8.290 nan 0.000 0.556 177 W N 1.107 122.427 121.300 0.033 0.000 3.223 177 W HA 0.361 4.973 4.660 -0.081 0.000 0.389 177 W C 1.147 177.687 176.519 0.035 0.000 1.118 177 W CA -0.123 57.233 57.345 0.018 0.000 1.902 177 W CB 0.678 30.147 29.460 0.015 0.000 1.094 177 W HN 0.800 nan 8.180 nan 0.000 0.666 178 G N 1.489 110.410 108.800 0.202 0.000 2.683 178 G HA2 -0.028 3.882 3.960 -0.083 0.000 0.260 178 G HA3 -0.028 3.882 3.960 -0.083 0.000 0.260 178 G C 0.311 175.283 174.900 0.120 0.000 1.238 178 G CA -0.471 44.725 45.100 0.160 0.000 0.934 178 G HN -0.084 nan 8.290 nan 0.000 0.534 179 N N -0.653 118.109 118.700 0.103 0.000 2.353 179 N HA -0.016 4.674 4.740 -0.083 0.000 0.248 179 N C 1.410 176.961 175.510 0.069 0.000 1.240 179 N CA -0.058 53.040 53.050 0.080 0.000 0.862 179 N CB 1.041 39.571 38.487 0.072 0.000 1.086 179 N HN 0.342 nan 8.380 nan 0.000 0.453 180 L N 0.205 121.462 121.223 0.057 0.000 2.341 180 L HA 0.085 4.375 4.340 -0.083 0.000 0.214 180 L C 0.619 177.515 176.870 0.044 0.000 1.115 180 L CA 0.890 55.758 54.840 0.047 0.000 0.820 180 L CB -0.032 42.051 42.059 0.040 0.000 0.944 180 L HN 0.311 nan 8.230 nan 0.000 0.452 181 K N -0.395 120.031 120.400 0.044 0.000 2.533 181 K HA 0.279 4.550 4.320 -0.083 0.000 0.272 181 K C -0.768 175.857 176.600 0.043 0.000 0.985 181 K CA -0.656 55.654 56.287 0.040 0.000 0.876 181 K CB 2.086 34.605 32.500 0.032 0.000 1.452 181 K HN -0.158 nan 8.250 nan 0.000 0.439 186 Q N 1.387 121.215 119.800 0.047 0.000 2.353 186 Q HA 0.539 4.829 4.340 -0.083 0.000 0.268 186 Q C -2.575 173.463 176.000 0.063 0.000 1.045 186 Q CA -1.823 54.018 55.803 0.063 0.000 0.811 186 Q CB 3.160 31.937 28.738 0.066 0.000 1.305 186 Q HN 0.219 nan 8.270 nan 0.000 0.447 187 P HA 0.055 nan 4.420 nan 0.000 0.276 187 P C -0.162 177.185 177.300 0.079 0.000 1.244 187 P CA -0.286 62.856 63.100 0.070 0.000 0.801 187 P CB 1.488 33.230 31.700 0.070 0.000 1.006 188 S N 0.253 115.982 115.700 0.048 0.000 2.458 188 S HA 0.109 4.529 4.470 -0.083 0.000 0.223 188 S C 1.077 175.694 174.600 0.029 0.000 1.019 188 S CA 0.484 58.704 58.200 0.034 0.000 0.937 188 S CB -0.767 62.444 63.200 0.017 0.000 0.788 188 S HN 0.508 nan 8.310 nan 0.000 0.511 189 V N -1.537 118.376 119.914 -0.003 0.000 3.155 189 V HA 0.724 4.794 4.120 -0.083 0.000 0.313 189 V C -0.239 175.800 176.094 -0.091 0.000 1.162 189 V CA -1.624 60.600 62.300 -0.128 0.000 1.048 189 V CB 1.095 32.647 31.823 -0.452 0.000 1.092 189 V HN 0.258 nan 8.190 nan 0.000 0.447 190 L N 2.457 123.524 121.223 -0.260 0.000 2.525 190 L HA 0.270 4.560 4.340 -0.083 0.000 0.278 190 L C 0.244 176.912 176.870 -0.336 0.000 1.218 190 L CA 1.120 55.624 54.840 -0.560 0.000 0.878 190 L CB -0.004 41.701 42.059 -0.590 0.000 1.127 190 L HN 0.829 nan 8.230 nan 0.000 0.492 191 Q N 3.748 123.357 119.800 -0.319 0.000 2.257 191 Q HA 0.592 4.882 4.340 -0.083 0.000 0.262 191 Q C -1.086 174.819 176.000 -0.159 0.000 0.997 191 Q CA -0.554 55.150 55.803 -0.167 0.000 0.873 191 Q CB 2.351 31.034 28.738 -0.093 0.000 1.312 191 Q HN 0.566 nan 8.270 nan 0.000 0.450 192 V N 1.059 120.918 119.914 -0.092 0.000 2.841 192 V HA 0.771 4.841 4.120 -0.083 0.000 0.310 192 V C -1.564 174.516 176.094 -0.023 0.000 1.090 192 V CA -0.668 61.588 62.300 -0.073 0.000 0.930 192 V CB 2.319 34.092 31.823 -0.082 0.000 1.014 192 V HN 0.529 nan 8.190 nan 0.000 0.425 193 V N 6.020 125.931 119.914 -0.006 0.000 2.891 193 V HA 0.629 4.699 4.120 -0.083 0.000 0.304 193 V C -1.312 174.796 176.094 0.023 0.000 1.171 193 V CA -0.696 61.624 62.300 0.033 0.000 0.943 193 V CB 2.616 34.480 31.823 0.067 0.000 1.037 193 V HN 0.994 nan 8.190 nan 0.000 0.427 194 N N 6.280 125.009 118.700 0.049 0.000 2.426 194 N HA 0.683 5.373 4.740 -0.083 0.000 0.275 194 N C -1.083 174.451 175.510 0.040 0.000 1.019 194 N CA -0.127 52.937 53.050 0.023 0.000 0.941 194 N CB 1.830 40.348 38.487 0.052 0.000 1.123 194 N HN 0.592 nan 8.380 nan 0.000 0.486 195 L N 2.542 123.738 121.223 -0.045 0.000 2.401 195 L HA 0.551 4.841 4.340 -0.083 0.000 0.266 195 L C -2.466 174.338 176.870 -0.111 0.000 0.991 195 L CA -2.025 52.734 54.840 -0.134 0.000 0.818 195 L CB 2.834 44.891 42.059 -0.002 0.000 1.321 195 L HN 0.244 nan 8.230 nan 0.000 0.413 196 P HA 0.235 nan 4.420 nan 0.000 0.284 196 P C -0.608 176.657 177.300 -0.058 0.000 1.253 196 P CA -0.442 62.581 63.100 -0.128 0.000 0.800 196 P CB 0.654 32.233 31.700 -0.200 0.000 0.961 197 I N 2.297 122.857 120.570 -0.016 0.000 2.648 197 I HA 0.052 4.172 4.170 -0.083 0.000 0.284 197 I C 0.490 176.523 176.117 -0.140 0.000 1.153 197 I CA 0.093 61.341 61.300 -0.086 0.000 1.426 197 I CB 0.200 38.106 38.000 -0.158 0.000 1.381 197 I HN 0.071 nan 8.210 nan 0.000 0.571 198 V N 5.949 125.755 119.914 -0.180 0.000 2.547 198 V HA 0.191 4.261 4.120 -0.083 0.000 0.299 198 V C 0.090 176.052 176.094 -0.220 0.000 1.040 198 V CA -0.949 61.199 62.300 -0.253 0.000 0.913 198 V CB 1.820 33.354 31.823 -0.482 0.000 0.992 198 V HN 0.671 nan 8.190 nan 0.000 0.449 199 E N 2.189 122.275 120.200 -0.190 0.000 2.452 199 E HA 0.047 4.347 4.350 -0.083 0.000 0.261 199 E C 1.047 177.574 176.600 -0.122 0.000 0.987 199 E CA 0.147 56.465 56.400 -0.136 0.000 0.926 199 E CB 0.362 29.999 29.700 -0.106 0.000 0.934 199 E HN 0.501 nan 8.360 nan 0.000 0.452 200 R N 4.031 124.491 120.500 -0.067 0.000 2.096 200 R HA -0.161 4.129 4.340 -0.083 0.000 0.240 200 R C -0.801 175.495 176.300 -0.006 0.000 1.139 200 R CA 1.811 57.900 56.100 -0.018 0.000 0.952 200 R CB -0.939 29.369 30.300 0.013 0.000 0.854 200 R HN 0.489 nan 8.270 nan 0.000 0.436 201 P HA -0.140 nan 4.420 nan 0.000 0.215 201 P C 1.171 178.472 177.300 0.001 0.000 1.153 201 P CA 1.150 64.252 63.100 0.004 0.000 0.853 201 P CB 0.039 31.736 31.700 -0.004 0.000 0.788 202 V N -0.701 119.185 119.914 -0.046 0.000 2.427 202 V HA -0.255 3.815 4.120 -0.083 0.000 0.248 202 V C 2.537 178.581 176.094 -0.082 0.000 1.051 202 V CA 1.882 64.140 62.300 -0.069 0.000 1.048 202 V CB -1.539 30.189 31.823 -0.157 0.000 0.666 202 V HN 0.200 nan 8.190 nan 0.000 0.456 203 c N -0.038 118.481 118.600 -0.136 0.000 2.413 203 c HA -0.163 4.357 4.570 -0.083 0.000 0.276 203 c C 2.749 176.974 174.090 0.226 0.000 1.236 203 c CA 0.919 57.227 56.329 -0.036 0.000 1.735 203 c CB -1.006 41.465 42.510 -0.065 0.000 2.031 203 c HN 0.531 nan 8.230 nan 0.000 0.474 204 K N 0.640 121.137 120.400 0.162 0.000 2.057 204 K HA -0.129 4.141 4.320 -0.083 0.000 0.207 204 K C 1.261 177.951 176.600 0.151 0.000 1.049 204 K CA 1.438 57.825 56.287 0.167 0.000 0.931 204 K CB -0.303 32.262 32.500 0.108 0.000 0.714 204 K HN 0.430 nan 8.250 nan 0.000 0.440 205 D N 0.101 120.575 120.400 0.122 0.000 2.363 205 D HA -0.055 4.535 4.640 -0.083 0.000 0.226 205 D C 1.465 177.855 176.300 0.150 0.000 1.020 205 D CA 0.660 54.728 54.000 0.113 0.000 0.892 205 D CB 0.177 41.029 40.800 0.085 0.000 0.900 205 D HN 0.176 nan 8.370 nan 0.000 0.531 206 S N -1.807 114.022 115.700 0.216 0.000 2.535 206 S HA 0.099 4.519 4.470 -0.083 0.000 0.214 206 S C 0.847 175.591 174.600 0.241 0.000 0.980 206 S CA -0.240 58.117 58.200 0.261 0.000 0.907 206 S CB 0.696 64.151 63.200 0.425 0.000 0.790 206 S HN 0.038 nan 8.310 nan 0.000 0.510 207 T N 0.215 114.902 114.554 0.223 0.000 2.868 207 T HA 0.482 4.782 4.350 -0.083 0.000 0.306 207 T C -0.026 174.745 174.700 0.119 0.000 1.224 207 T CA -0.791 61.425 62.100 0.194 0.000 1.012 207 T CB 1.617 70.646 68.868 0.269 0.000 1.221 207 T HN 0.154 nan 8.240 nan 0.000 0.499 208 R N 1.433 121.978 120.500 0.074 0.000 2.246 208 R HA 0.264 4.554 4.340 -0.083 0.000 0.199 208 R C 0.723 177.016 176.300 -0.013 0.000 0.984 208 R CA 0.011 56.128 56.100 0.028 0.000 1.015 208 R CB 0.077 30.385 30.300 0.013 0.000 0.930 208 R HN 0.455 nan 8.270 nan 0.000 0.475 209 I N 2.367 122.916 120.570 -0.036 0.000 2.648 209 I HA -0.034 4.087 4.170 -0.083 0.000 0.284 209 I C 0.849 176.916 176.117 -0.083 0.000 1.153 209 I CA 0.084 61.298 61.300 -0.144 0.000 1.426 209 I CB 0.218 38.004 38.000 -0.356 0.000 1.381 209 I HN 0.067 nan 8.210 nan 0.000 0.571 210 R N 6.285 126.719 120.500 -0.109 0.000 2.351 210 R HA 0.227 4.517 4.340 -0.083 0.000 0.318 210 R C -0.601 175.682 176.300 -0.029 0.000 1.055 210 R CA -0.504 55.562 56.100 -0.057 0.000 0.968 210 R CB 0.301 30.559 30.300 -0.070 0.000 0.974 210 R HN 0.372 nan 8.270 nan 0.000 0.439 211 I N 4.253 124.848 120.570 0.042 0.000 2.472 211 I HA 0.155 4.275 4.170 -0.083 0.000 0.290 211 I C 0.985 177.157 176.117 0.092 0.000 1.016 211 I CA -0.055 61.311 61.300 0.110 0.000 1.348 211 I CB 1.183 39.300 38.000 0.194 0.000 1.417 211 I HN 0.726 nan 8.210 nan 0.000 0.521 212 T N 0.122 114.742 114.554 0.110 0.000 2.926 212 T HA 0.363 4.663 4.350 -0.083 0.000 0.289 212 T C 0.540 175.304 174.700 0.107 0.000 1.054 212 T CA -0.656 61.490 62.100 0.077 0.000 1.015 212 T CB 1.788 70.681 68.868 0.040 0.000 1.167 212 T HN 0.412 nan 8.240 nan 0.000 0.526 213 D N 0.535 120.976 120.400 0.068 0.000 2.309 213 D HA -0.039 4.552 4.640 -0.083 0.000 0.212 213 D C 1.101 177.446 176.300 0.075 0.000 0.968 213 D CA 0.728 54.767 54.000 0.066 0.000 0.882 213 D CB -0.152 40.655 40.800 0.012 0.000 0.918 213 D HN 0.476 nan 8.370 nan 0.000 0.503 214 N N -0.043 118.706 118.700 0.083 0.000 2.370 214 N HA 0.068 4.759 4.740 -0.083 0.000 0.198 214 N C 0.125 175.773 175.510 0.230 0.000 1.156 214 N CA 0.258 53.376 53.050 0.114 0.000 0.839 214 N CB 0.361 38.871 38.487 0.038 0.000 0.989 214 N HN 0.307 nan 8.380 nan 0.000 0.468 215 M N -0.016 119.745 119.600 0.268 0.000 2.619 215 M HA 0.486 4.916 4.480 -0.083 0.000 0.297 215 M C -1.065 175.434 176.300 0.332 0.000 1.229 215 M CA -1.093 54.363 55.300 0.259 0.000 0.860 215 M CB 2.459 35.233 32.600 0.291 0.000 1.741 215 M HN -0.072 nan 8.290 nan 0.000 0.462 216 F N -0.160 119.864 119.950 0.122 0.000 2.629 216 F HA 0.919 5.396 4.527 -0.084 0.000 0.316 216 F C -0.821 174.873 175.800 -0.175 0.000 1.081 216 F CA -1.419 56.564 58.000 -0.029 0.000 0.954 216 F CB 0.866 39.780 39.000 -0.144 0.000 1.337 216 F HN 0.851 nan 8.300 nan 0.000 0.474 217 c N 1.671 120.155 118.600 -0.194 0.000 2.562 217 c HA 1.034 5.554 4.570 -0.083 0.000 0.332 217 c C -0.427 173.535 174.090 -0.213 0.000 1.201 217 c CA -0.025 55.965 56.329 -0.565 0.000 1.803 217 c CB 0.698 42.444 42.510 -1.273 0.000 2.328 217 c HN 1.551 nan 8.230 nan 0.000 0.500 218 A N 1.332 124.079 122.820 -0.122 0.000 2.574 218 A HA 1.034 5.304 4.320 -0.083 0.000 0.297 218 A C -0.211 177.443 177.584 0.117 0.000 1.062 218 A CA 0.323 52.355 52.037 -0.008 0.000 0.686 218 A CB 1.155 20.153 19.000 -0.003 0.000 1.285 218 A HN 3.008 nan 8.150 nan 0.000 0.403 219 G N -0.633 108.207 108.800 0.066 0.000 2.361 219 G HA2 0.463 4.373 3.960 -0.083 0.000 0.305 219 G HA3 0.463 4.373 3.960 -0.083 0.000 0.305 219 G C -1.618 173.300 174.900 0.030 0.000 1.367 219 G CA -0.895 44.252 45.100 0.077 0.000 0.951 219 G HN 0.918 nan 8.290 nan 0.000 0.615 220 Y N 1.367 121.771 120.300 0.174 0.000 2.304 220 Y HA 0.486 4.986 4.550 -0.084 0.000 0.327 220 Y C 1.473 177.481 175.900 0.180 0.000 1.209 220 Y CA -0.280 57.909 58.100 0.148 0.000 1.299 220 Y CB 0.943 39.452 38.460 0.081 0.000 1.249 220 Y HN 0.269 nan 8.280 nan 0.000 0.519 221 K N 3.878 124.492 120.400 0.357 0.000 2.219 221 K HA 0.085 4.355 4.320 -0.083 0.000 0.258 221 K C -1.726 174.965 176.600 0.152 0.000 1.008 221 K CA -1.397 55.050 56.287 0.266 0.000 0.928 221 K CB 0.255 32.886 32.500 0.218 0.000 0.983 221 K HN 0.384 nan 8.250 nan 0.000 0.484 222 P HA -0.194 nan 4.420 nan 0.000 0.218 222 P C 0.444 177.772 177.300 0.047 0.000 1.148 222 P CA 1.528 64.655 63.100 0.044 0.000 0.822 222 P CB 0.107 31.826 31.700 0.032 0.000 0.784 223 D N -0.535 119.902 120.400 0.061 0.000 2.395 223 D HA 0.000 4.591 4.640 -0.083 0.000 0.226 223 D C 0.891 177.218 176.300 0.044 0.000 1.146 223 D CA -0.022 54.005 54.000 0.045 0.000 0.830 223 D CB -0.103 40.724 40.800 0.045 0.000 0.958 223 D HN 0.226 nan 8.370 nan 0.000 0.501 224 E N -0.324 119.907 120.200 0.052 0.000 2.489 224 E HA 0.208 4.509 4.350 -0.083 0.000 0.204 224 E C 1.366 177.930 176.600 -0.059 0.000 1.006 224 E CA 0.343 56.765 56.400 0.036 0.000 0.936 224 E CB 0.679 30.463 29.700 0.141 0.000 1.002 224 E HN 0.434 nan 8.360 nan 0.000 0.488 225 G N 2.019 110.782 108.800 -0.061 0.000 2.396 225 G HA2 -0.328 3.582 3.960 -0.083 0.000 0.242 225 G HA3 -0.328 3.582 3.960 -0.083 0.000 0.242 225 G C 0.389 175.192 174.900 -0.163 0.000 1.069 225 G CA 0.564 45.610 45.100 -0.091 0.000 0.633 225 G HN 0.184 nan 8.290 nan 0.000 0.517 226 K N 0.732 120.930 120.400 -0.337 0.000 2.098 226 K HA 0.744 5.014 4.320 -0.083 0.000 0.261 226 K C 0.744 177.143 176.600 -0.334 0.000 0.987 226 K CA -0.594 55.400 56.287 -0.489 0.000 0.916 226 K CB 1.191 33.094 32.500 -0.996 0.000 1.039 226 K HN 0.360 nan 8.250 nan 0.000 0.455 227 R N -0.205 120.229 120.500 -0.111 0.000 3.151 227 R HA 0.722 5.012 4.340 -0.083 0.000 0.231 227 R C -0.602 175.830 176.300 0.219 0.000 1.511 227 R CA -1.178 54.977 56.100 0.092 0.000 1.047 227 R CB 1.643 31.969 30.300 0.044 0.000 1.565 227 R HN 0.790 nan 8.270 nan 0.000 0.513 228 G N 0.702 109.607 108.800 0.175 0.000 2.453 228 G HA2 0.220 4.130 3.960 -0.083 0.000 0.665 228 G HA3 0.220 4.130 3.960 -0.083 0.000 0.665 228 G C -1.987 173.002 174.900 0.148 0.000 1.411 228 G CA -0.613 44.584 45.100 0.161 0.000 0.889 228 G HN 0.583 nan 8.290 nan 0.000 0.651 229 D N -0.504 119.969 120.400 0.123 0.000 2.694 229 D HA 0.753 5.343 4.640 -0.083 0.000 0.260 229 D C 0.379 176.752 176.300 0.121 0.000 1.250 229 D CA 0.688 54.763 54.000 0.124 0.000 0.763 229 D CB 1.581 42.433 40.800 0.087 0.000 1.311 229 D HN 1.261 nan 8.370 nan 0.000 0.420 230 A N 0.277 123.180 122.820 0.139 0.000 2.280 230 A HA 0.707 4.978 4.320 -0.083 0.000 0.268 230 A C 0.125 177.762 177.584 0.088 0.000 1.111 230 A CA -0.090 52.018 52.037 0.118 0.000 0.814 230 A CB 0.563 19.640 19.000 0.129 0.000 1.093 230 A HN 0.701 nan 8.150 nan 0.000 0.498 231 c N -1.469 117.186 118.600 0.093 0.000 3.292 231 c HA 0.528 5.049 4.570 -0.083 0.000 0.369 231 c C -0.141 174.020 174.090 0.118 0.000 1.664 231 c CA -0.512 55.874 56.329 0.095 0.000 1.204 231 c CB 0.736 43.297 42.510 0.085 0.000 1.978 231 c HN 1.032 nan 8.230 nan 0.000 0.435 232 E N 0.113 120.386 120.200 0.122 0.000 2.529 232 E HA 0.353 4.653 4.350 -0.083 0.000 0.259 232 E C 1.061 177.749 176.600 0.145 0.000 0.966 232 E CA 1.607 58.094 56.400 0.144 0.000 0.937 232 E CB 0.092 29.864 29.700 0.119 0.000 0.923 232 E HN 1.381 nan 8.360 nan 0.000 0.468 233 G N 4.518 113.421 108.800 0.171 0.000 2.258 233 G HA2 -0.255 3.655 3.960 -0.083 0.000 0.233 233 G HA3 -0.255 3.655 3.960 -0.083 0.000 0.233 233 G C 0.687 175.699 174.900 0.187 0.000 1.006 233 G CA 0.286 45.490 45.100 0.173 0.000 0.620 233 G HN 0.671 nan 8.290 nan 0.000 0.511 234 D N 1.133 121.633 120.400 0.168 0.000 2.323 234 D HA 0.190 4.780 4.640 -0.083 0.000 0.209 234 D C 1.448 177.844 176.300 0.160 0.000 0.973 234 D CA 0.772 54.865 54.000 0.154 0.000 0.874 234 D CB 0.044 40.920 40.800 0.127 0.000 0.930 234 D HN 0.382 nan 8.370 nan 0.000 0.521 235 S N -0.601 115.205 115.700 0.176 0.000 2.561 235 S HA 0.267 4.687 4.470 -0.083 0.000 0.294 235 S C 1.583 176.244 174.600 0.101 0.000 1.294 235 S CA 0.867 59.171 58.200 0.172 0.000 1.055 235 S CB 0.893 64.252 63.200 0.264 0.000 0.819 235 S HN 0.476 nan 8.310 nan 0.000 0.503 236 G N 1.911 110.761 108.800 0.082 0.000 2.253 236 G HA2 -0.201 3.709 3.960 -0.083 0.000 0.251 236 G HA3 -0.201 3.709 3.960 -0.083 0.000 0.251 236 G C 0.457 175.446 174.900 0.149 0.000 0.998 236 G CA 0.036 45.185 45.100 0.081 0.000 0.621 236 G HN 1.145 nan 8.290 nan 0.000 0.524 237 G N 0.640 109.541 108.800 0.170 0.000 2.667 237 G HA2 0.549 4.459 3.960 -0.083 0.000 0.250 237 G HA3 0.549 4.459 3.960 -0.083 0.000 0.250 237 G C -2.229 172.809 174.900 0.230 0.000 1.212 237 G CA -0.211 45.002 45.100 0.187 0.000 0.874 237 G HN 0.341 nan 8.290 nan 0.000 0.561 238 P HA 0.290 nan 4.420 nan 0.000 0.290 238 P C -1.175 176.297 177.300 0.286 0.000 1.276 238 P CA -0.614 62.637 63.100 0.251 0.000 0.808 238 P CB 1.163 32.994 31.700 0.219 0.000 0.966 239 F N 5.002 125.048 119.950 0.160 0.000 2.361 239 F HA 0.426 4.904 4.527 -0.082 0.000 0.364 239 F C -0.458 175.408 175.800 0.110 0.000 1.120 239 F CA -0.661 57.392 58.000 0.090 0.000 1.102 239 F CB 0.521 39.499 39.000 -0.037 0.000 1.183 239 F HN 0.151 nan 8.300 nan 0.000 0.476 240 V N 4.423 124.288 119.914 -0.082 0.000 2.919 240 V HA 0.707 4.777 4.120 -0.083 0.000 0.316 240 V C -0.570 175.575 176.094 0.085 0.000 1.077 240 V CA -0.984 61.371 62.300 0.093 0.000 0.977 240 V CB 2.021 33.944 31.823 0.166 0.000 1.039 240 V HN 0.820 nan 8.190 nan 0.000 0.441 241 M N 2.301 122.020 119.600 0.197 0.000 2.518 241 M HA 0.543 4.973 4.480 -0.083 0.000 0.300 241 M C -0.864 175.372 176.300 -0.107 0.000 1.175 241 M CA -0.590 54.744 55.300 0.057 0.000 0.890 241 M CB 2.769 35.375 32.600 0.010 0.000 1.710 241 M HN 0.798 nan 8.290 nan 0.000 0.453 242 K N 1.383 121.459 120.400 -0.540 0.000 2.234 242 K HA 0.364 4.635 4.320 -0.083 0.000 0.277 242 K C -0.430 175.896 176.600 -0.456 0.000 1.038 242 K CA -0.197 55.557 56.287 -0.889 0.000 0.888 242 K CB 1.351 32.942 32.500 -1.515 0.000 1.091 242 K HN 0.669 nan 8.250 nan 0.000 0.467 243 S N 5.393 120.951 115.700 -0.236 0.000 2.516 243 S HA 0.145 4.566 4.470 -0.083 0.000 0.282 243 S C -1.381 173.031 174.600 -0.313 0.000 1.286 243 S CA -1.344 56.756 58.200 -0.165 0.000 1.066 243 S CB 0.693 63.973 63.200 0.133 0.000 0.884 243 S HN 0.613 nan 8.310 nan 0.000 0.491 244 P HA 0.025 nan 4.420 nan 0.000 0.237 244 P C 0.627 177.620 177.300 -0.512 0.000 1.178 244 P CA 0.659 63.412 63.100 -0.578 0.000 0.766 244 P CB -0.024 31.222 31.700 -0.757 0.000 0.876 245 F N 1.951 121.840 119.950 -0.103 0.000 2.220 245 F HA 0.021 4.498 4.527 -0.083 0.000 0.290 245 F C 1.888 177.661 175.800 -0.045 0.000 1.080 245 F CA 1.237 59.193 58.000 -0.072 0.000 1.318 245 F CB -1.150 37.805 39.000 -0.076 0.000 1.063 245 F HN 0.050 nan 8.300 nan 0.000 0.498 246 N N -1.995 116.794 118.700 0.148 0.000 2.159 246 N HA 0.038 4.728 4.740 -0.083 0.000 0.217 246 N C -0.240 175.286 175.510 0.026 0.000 1.223 246 N CA 0.111 53.218 53.050 0.094 0.000 0.896 246 N CB -0.517 38.051 38.487 0.136 0.000 1.064 246 N HN -0.020 nan 8.380 nan 0.000 0.518 247 N N -0.011 118.664 118.700 -0.041 0.000 2.828 247 N HA -0.183 4.507 4.740 -0.083 0.000 0.248 247 N C -0.859 174.566 175.510 -0.140 0.000 1.044 247 N CA 0.614 53.593 53.050 -0.120 0.000 0.851 247 N CB -1.051 37.391 38.487 -0.076 0.000 1.136 247 N HN 0.567 nan 8.380 nan 0.000 0.572 248 R N -0.785 119.660 120.500 -0.091 0.000 2.457 248 R HA 0.303 4.593 4.340 -0.083 0.000 0.284 248 R C -0.116 176.031 176.300 -0.255 0.000 1.024 248 R CA -0.448 55.566 56.100 -0.144 0.000 1.025 248 R CB 0.581 30.744 30.300 -0.227 0.000 1.063 248 R HN 0.050 nan 8.270 nan 0.000 0.493 249 W N 1.879 123.041 121.300 -0.230 0.000 2.316 249 W HA 0.233 4.847 4.660 -0.077 0.000 0.311 249 W C -0.443 175.775 176.519 -0.502 0.000 1.217 249 W CA 0.104 57.288 57.345 -0.268 0.000 1.199 249 W CB 0.489 29.769 29.460 -0.300 0.000 1.202 249 W HN 0.405 nan 8.180 nan 0.000 0.528 250 Y N 1.358 121.655 120.300 -0.005 0.000 2.409 250 Y HA 0.211 4.712 4.550 -0.082 0.000 0.343 250 Y C 0.165 176.049 175.900 -0.028 0.000 0.973 250 Y CA -1.314 56.760 58.100 -0.045 0.000 1.064 250 Y CB 1.811 40.259 38.460 -0.020 0.000 1.207 250 Y HN 0.301 nan 8.280 nan 0.000 0.452 251 Q N 3.418 123.275 119.800 0.095 0.000 2.337 251 Q HA 0.198 4.488 4.340 -0.083 0.000 0.255 251 Q C 0.018 176.153 176.000 0.226 0.000 0.997 251 Q CA -0.354 55.520 55.803 0.118 0.000 0.925 251 Q CB 0.635 29.404 28.738 0.052 0.000 1.212 251 Q HN 0.768 nan 8.270 nan 0.000 0.436 252 M N 2.013 121.790 119.600 0.295 0.000 2.466 252 M HA 0.274 4.704 4.480 -0.083 0.000 0.265 252 M C 0.757 177.264 176.300 0.345 0.000 1.122 252 M CA 0.631 56.086 55.300 0.259 0.000 1.157 252 M CB 0.041 32.752 32.600 0.186 0.000 1.352 252 M HN 0.590 nan 8.290 nan 0.000 0.464 253 G N 0.211 109.287 108.800 0.460 0.000 2.694 253 G HA2 0.723 4.633 3.960 -0.083 0.000 0.290 253 G HA3 0.723 4.633 3.960 -0.083 0.000 0.290 253 G C -1.426 173.684 174.900 0.350 0.000 1.386 253 G CA -0.599 44.734 45.100 0.388 0.000 0.872 253 G HN 0.129 nan 8.290 nan 0.000 0.475 254 I N 0.741 121.478 120.570 0.278 0.000 2.406 254 I HA 0.241 4.361 4.170 -0.083 0.000 0.290 254 I C 0.092 176.354 176.117 0.242 0.000 0.999 254 I CA -1.042 60.418 61.300 0.266 0.000 1.124 254 I CB 2.258 40.376 38.000 0.197 0.000 1.289 254 I HN 0.110 nan 8.210 nan 0.000 0.441 255 V N 5.440 125.515 119.914 0.268 0.000 2.486 255 V HA -0.080 3.990 4.120 -0.083 0.000 0.290 255 V C 0.903 177.005 176.094 0.013 0.000 0.991 255 V CA 0.816 63.141 62.300 0.043 0.000 1.142 255 V CB 0.429 32.334 31.823 0.137 0.000 0.926 255 V HN 0.983 nan 8.190 nan 0.000 0.472 256 S N 5.512 121.121 115.700 -0.152 0.000 3.036 256 S HA 0.365 4.785 4.470 -0.083 0.000 0.194 256 S C 0.013 174.699 174.600 0.142 0.000 0.797 256 S CA -0.011 58.255 58.200 0.111 0.000 0.822 256 S CB 0.533 63.809 63.200 0.128 0.000 0.810 256 S HN 0.868 nan 8.310 nan 0.000 0.629 257 W N 0.026 121.245 121.300 -0.135 0.000 3.042 257 W HA 0.676 5.286 4.660 -0.084 0.000 0.342 257 W C -0.447 176.063 176.519 -0.016 0.000 1.240 257 W CA -0.613 56.654 57.345 -0.129 0.000 1.166 257 W CB 0.412 29.749 29.460 -0.206 0.000 1.469 257 W HN 0.572 nan 8.180 nan 0.000 0.579 258 G N 0.337 109.317 108.800 0.301 0.000 2.548 258 G HA2 0.486 4.396 3.960 -0.083 0.000 0.301 258 G HA3 0.486 4.396 3.960 -0.083 0.000 0.301 258 G C -2.142 172.963 174.900 0.341 0.000 1.349 258 G CA -0.960 44.301 45.100 0.267 0.000 0.792 258 G HN 0.415 nan 8.290 nan 0.000 0.481 259 E N 0.351 120.709 120.200 0.264 0.000 2.114 259 E HA 0.503 4.803 4.350 -0.083 0.000 0.266 259 E C 0.649 177.329 176.600 0.132 0.000 0.896 259 E CA 0.065 56.586 56.400 0.201 0.000 0.750 259 E CB 1.605 31.425 29.700 0.200 0.000 1.121 259 E HN 1.411 nan 8.360 nan 0.000 0.413 260 G N 2.244 111.114 108.800 0.117 0.000 2.641 260 G HA2 -0.294 3.616 3.960 -0.083 0.000 0.254 260 G HA3 -0.294 3.616 3.960 -0.083 0.000 0.254 260 G C -0.413 174.536 174.900 0.081 0.000 1.315 260 G CA -0.220 44.932 45.100 0.087 0.000 0.907 260 G HN 0.661 nan 8.290 nan 0.000 0.572 261 c N -0.836 117.802 118.600 0.062 0.000 2.446 261 c HA 0.654 5.174 4.570 -0.083 0.000 0.329 261 c C 0.306 174.421 174.090 0.042 0.000 1.166 261 c CA 0.770 57.133 56.329 0.057 0.000 1.341 261 c CB 0.968 43.516 42.510 0.063 0.000 1.970 261 c HN 1.458 nan 8.230 nan 0.000 0.452 262 D N 1.600 122.021 120.400 0.035 0.000 2.746 262 D HA -0.173 4.418 4.640 -0.083 0.000 0.236 262 D C 0.112 176.415 176.300 0.005 0.000 1.129 262 D CA 0.887 54.902 54.000 0.025 0.000 0.691 262 D CB -0.470 40.356 40.800 0.043 0.000 1.077 262 D HN 0.701 nan 8.370 nan 0.000 0.432 263 R N 0.815 121.308 120.500 -0.012 0.000 2.410 263 R HA 0.289 4.579 4.340 -0.083 0.000 0.288 263 R C 0.069 176.329 176.300 -0.067 0.000 1.051 263 R CA -0.725 55.363 56.100 -0.021 0.000 1.021 263 R CB 0.624 30.922 30.300 -0.004 0.000 1.032 263 R HN 0.195 nan 8.270 nan 0.000 0.481 264 D N 1.076 121.447 120.400 -0.048 0.000 2.488 264 D HA 0.036 4.626 4.640 -0.083 0.000 0.238 264 D C 1.289 177.530 176.300 -0.099 0.000 1.138 264 D CA 1.195 55.155 54.000 -0.066 0.000 0.873 264 D CB 0.909 41.694 40.800 -0.024 0.000 1.183 264 D HN 0.829 nan 8.370 nan 0.000 0.458 265 G N 1.365 110.064 108.800 -0.169 0.000 2.168 265 G HA2 -0.256 3.654 3.960 -0.083 0.000 0.263 265 G HA3 -0.256 3.654 3.960 -0.083 0.000 0.263 265 G C 0.341 175.094 174.900 -0.245 0.000 0.977 265 G CA 0.348 45.358 45.100 -0.149 0.000 0.659 265 G HN 0.422 nan 8.290 nan 0.000 0.533 266 K N -0.901 119.249 120.400 -0.418 0.000 2.350 266 K HA 0.785 5.055 4.320 -0.083 0.000 0.241 266 K C -0.859 175.331 176.600 -0.683 0.000 0.994 266 K CA -0.688 55.407 56.287 -0.320 0.000 0.839 266 K CB 1.705 34.166 32.500 -0.066 0.000 1.244 266 K HN 0.186 nan 8.250 nan 0.000 0.443 267 Y N -1.573 118.732 120.300 0.008 0.000 2.553 267 Y HA 0.412 4.912 4.550 -0.083 0.000 0.347 267 Y C 0.699 176.468 175.900 -0.218 0.000 1.019 267 Y CA -1.187 56.832 58.100 -0.135 0.000 1.032 267 Y CB 1.939 40.228 38.460 -0.285 0.000 1.284 267 Y HN 0.688 nan 8.280 nan 0.000 0.466 268 G N 1.131 109.899 108.800 -0.054 0.000 2.432 268 G HA2 0.448 4.358 3.960 -0.083 0.000 0.257 268 G HA3 0.448 4.358 3.960 -0.083 0.000 0.257 268 G C -1.419 173.147 174.900 -0.557 0.000 1.238 268 G CA -0.092 44.883 45.100 -0.209 0.000 0.838 268 G HN 0.331 nan 8.290 nan 0.000 0.547 269 F N 0.343 119.766 119.950 -0.877 0.000 2.480 269 F HA 0.567 5.043 4.527 -0.084 0.000 0.329 269 F C -0.431 174.703 175.800 -1.111 0.000 1.091 269 F CA -0.415 57.000 58.000 -0.976 0.000 0.972 269 F CB 2.142 40.188 39.000 -1.590 0.000 1.150 269 F HN 0.334 nan 8.300 nan 0.000 0.467 270 Y N -0.057 119.870 120.300 -0.621 0.000 2.477 270 Y HA 0.389 4.889 4.550 -0.084 0.000 0.347 270 Y C 0.114 175.726 175.900 -0.480 0.000 0.981 270 Y CA -1.359 56.345 58.100 -0.659 0.000 1.033 270 Y CB 1.801 39.514 38.460 -1.245 0.000 1.245 270 Y HN 0.415 nan 8.280 nan 0.000 0.455 271 T N 2.738 117.269 114.554 -0.039 0.000 2.888 271 T HA -0.046 4.254 4.350 -0.083 0.000 0.301 271 T C -0.185 174.627 174.700 0.186 0.000 1.001 271 T CA -0.023 62.135 62.100 0.098 0.000 1.147 271 T CB -0.171 68.783 68.868 0.144 0.000 0.931 271 T HN 0.454 nan 8.240 nan 0.000 0.541 272 H N 4.452 123.638 119.070 0.192 0.000 3.157 272 H HA 0.166 4.672 4.556 -0.083 0.000 0.260 272 H C 0.992 176.483 175.328 0.272 0.000 1.232 272 H CA -0.561 55.691 56.048 0.341 0.000 1.488 272 H CB -0.071 29.877 29.762 0.311 0.000 1.548 272 H HN 0.391 nan 8.280 nan 0.000 0.487 273 V N 5.952 126.136 119.914 0.450 0.000 2.287 273 V HA -0.287 3.783 4.120 -0.083 0.000 0.248 273 V C 2.208 178.540 176.094 0.396 0.000 1.053 273 V CA 1.931 64.453 62.300 0.371 0.000 1.027 273 V CB -0.893 31.116 31.823 0.309 0.000 0.646 273 V HN 0.610 nan 8.190 nan 0.000 0.447 274 F N 1.232 121.408 119.950 0.376 0.000 2.134 274 F HA -0.134 4.343 4.527 -0.084 0.000 0.299 274 F C 2.572 178.485 175.800 0.188 0.000 1.097 274 F CA 1.538 59.697 58.000 0.265 0.000 1.264 274 F CB -0.307 38.840 39.000 0.245 0.000 1.001 274 F HN -0.053 nan 8.300 nan 0.000 0.479 275 R N 0.435 120.962 120.500 0.045 0.000 2.200 275 R HA -0.084 4.206 4.340 -0.083 0.000 0.234 275 R C 1.652 177.872 176.300 -0.133 0.000 1.127 275 R CA 1.173 57.144 56.100 -0.215 0.000 0.989 275 R CB -0.734 29.392 30.300 -0.290 0.000 0.869 275 R HN 0.395 nan 8.270 nan 0.000 0.459 276 L N -0.123 121.105 121.223 0.009 0.000 2.769 276 L HA 0.175 4.466 4.340 -0.083 0.000 0.240 276 L C 1.991 178.957 176.870 0.160 0.000 1.163 276 L CA -0.096 54.817 54.840 0.122 0.000 0.962 276 L CB 0.131 42.307 42.059 0.194 0.000 1.258 276 L HN -0.040 nan 8.230 nan 0.000 0.513 277 K N 1.258 121.647 120.400 -0.018 0.000 2.148 277 K HA -0.186 4.084 4.320 -0.083 0.000 0.204 277 K C 2.079 178.672 176.600 -0.011 0.000 1.050 277 K CA 1.105 57.388 56.287 -0.007 0.000 0.942 277 K CB 0.228 32.674 32.500 -0.090 0.000 0.724 277 K HN 0.174 nan 8.250 nan 0.000 0.446 278 K N -0.195 120.183 120.400 -0.037 0.000 2.063 278 K HA -0.216 4.054 4.320 -0.083 0.000 0.208 278 K C 1.906 178.534 176.600 0.047 0.000 1.048 278 K CA 1.726 58.006 56.287 -0.011 0.000 0.928 278 K CB -0.306 32.188 32.500 -0.011 0.000 0.713 278 K HN 0.284 nan 8.250 nan 0.000 0.442 279 W N 1.478 122.750 121.300 -0.047 0.000 2.381 279 W HA -0.117 4.492 4.660 -0.084 0.000 0.301 279 W C 1.496 177.966 176.519 -0.082 0.000 1.205 279 W CA 1.366 58.675 57.345 -0.060 0.000 1.285 279 W CB -0.201 29.234 29.460 -0.041 0.000 1.133 279 W HN 0.006 nan 8.180 nan 0.000 0.521 280 I N 0.563 121.105 120.570 -0.047 0.000 2.127 280 I HA -0.387 3.733 4.170 -0.083 0.000 0.241 280 I C 2.590 178.445 176.117 -0.436 0.000 1.075 280 I CA 2.025 63.129 61.300 -0.327 0.000 1.334 280 I CB -0.829 37.143 38.000 -0.046 0.000 1.040 280 I HN 0.044 nan 8.210 nan 0.000 0.405 281 Q N 1.172 120.818 119.800 -0.256 0.000 2.135 281 Q HA -0.256 4.034 4.340 -0.083 0.000 0.204 281 Q C 2.034 177.854 176.000 -0.301 0.000 0.981 281 Q CA 1.844 57.500 55.803 -0.245 0.000 0.856 281 Q CB -0.214 28.443 28.738 -0.135 0.000 0.902 281 Q HN 0.319 nan 8.270 nan 0.000 0.425 282 K N -1.139 119.079 120.400 -0.304 0.000 2.002 282 K HA -0.101 4.170 4.320 -0.083 0.000 0.209 282 K C 1.873 178.240 176.600 -0.388 0.000 1.048 282 K CA 1.453 57.566 56.287 -0.290 0.000 0.930 282 K CB -0.185 32.185 32.500 -0.216 0.000 0.714 282 K HN 0.112 nan 8.250 nan 0.000 0.438 283 V N 1.481 121.044 119.914 -0.585 0.000 2.324 283 V HA -0.291 3.780 4.120 -0.083 0.000 0.250 283 V C 2.261 178.051 176.094 -0.508 0.000 1.060 283 V CA 1.915 63.869 62.300 -0.576 0.000 1.042 283 V CB -0.363 30.844 31.823 -1.026 0.000 0.650 283 V HN 0.341 nan 8.190 nan 0.000 0.450 284 I N 1.177 121.337 120.570 -0.684 0.000 2.163 284 I HA -0.207 3.913 4.170 -0.083 0.000 0.240 284 I C 2.040 177.981 176.117 -0.293 0.000 1.081 284 I CA 1.986 62.849 61.300 -0.727 0.000 1.353 284 I CB -0.457 37.046 38.000 -0.828 0.000 1.054 284 I HN 0.526 nan 8.210 nan 0.000 0.407 285 D N -0.494 119.750 120.400 -0.259 0.000 2.336 285 D HA -0.172 4.418 4.640 -0.083 0.000 0.229 285 D C 1.685 177.872 176.300 -0.187 0.000 1.061 285 D CA 0.288 54.192 54.000 -0.161 0.000 0.875 285 D CB -0.173 40.545 40.800 -0.138 0.000 0.904 285 D HN 0.455 nan 8.370 nan 0.000 0.525 286 Q N -0.992 118.633 119.800 -0.293 0.000 2.387 286 Q HA 0.134 4.424 4.340 -0.083 0.000 0.212 286 Q C -0.184 175.490 176.000 -0.543 0.000 0.925 286 Q CA 0.203 55.708 55.803 -0.497 0.000 0.901 286 Q CB 0.279 28.554 28.738 -0.773 0.000 1.020 286 Q HN 0.242 nan 8.270 nan 0.000 0.545 287 F N 0.000 119.943 119.950 -0.011 0.000 2.286 287 F HA 0.000 4.477 4.527 -0.083 0.000 0.279 287 F CA 0.000 58.071 58.000 0.119 0.000 1.383 287 F CB 0.000 39.091 39.000 0.151 0.000 1.145 287 F HN 0.000 nan 8.300 nan 0.000 0.574