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 2ckq_1_A DATA FIRST_RESID 85 DATA SEQUENCE PRTRRRAYLW CKEFLPGAWR GLREDEFHIS VIRGGLSNML FQCSLPDTTA DATA SEQUENCE TLGDEPRKVL LRLYGAXXXX XXXXXXXXXX XXXXXXXXXX XXMVLESVMF DATA SEQUENCE AILAERSLGP KLYGIFPQGR LEQFIPSRRL DTEELSLPDI SAEIAEKMAT DATA SEQUENCE FHGMKMPFNK EPKWLFGTME KYLKEVLRIK FTEESRIKKL HKLLSYNLPL DATA SEQUENCE ELENLRSLLE STPSPVVFCH NDCQEGNILL LEGRENSXKQ KLMLIDFEYS DATA SEQUENCE SYNYRGFDIG NHFCEWMYDY SYEKYPFFRA NIRKYPTKKQ QLHFISSYLP DATA SEQUENCE AFQNDFENLS TEEKSIIKEE MLLEVNRFAL ASHFLWGLWS IVQAKISSIE DATA SEQUENCE FGYMDYAQAR FDAYFHQKRK LGV 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 85 P HA 0.000 nan 4.420 nan 0.000 0.216 85 P C 0.000 177.326 177.300 0.044 0.000 1.155 85 P CA 0.000 63.125 63.100 0.041 0.000 0.800 85 P CB 0.000 31.743 31.700 0.072 0.000 0.726 86 R N -0.383 120.123 120.500 0.010 0.000 2.471 86 R HA 0.744 5.091 4.340 0.012 0.000 0.340 86 R C 1.339 177.638 176.300 -0.002 0.000 0.743 86 R CA 1.818 57.929 56.100 0.018 0.000 0.989 86 R CB -1.060 29.266 30.300 0.043 0.000 1.631 86 R HN 2.357 nan 8.270 nan 0.000 0.541 87 T N -2.403 112.143 114.554 -0.013 0.000 6.974 87 T HA 0.017 4.374 4.350 0.012 0.000 0.287 87 T C 1.159 175.835 174.700 -0.041 0.000 2.146 87 T CA 2.402 64.487 62.100 -0.025 0.000 3.451 87 T CB -2.253 66.604 68.868 -0.019 0.000 1.630 87 T HN 2.099 nan 8.240 nan 0.000 1.173 88 R N 0.221 120.691 120.500 -0.049 0.000 2.608 88 R HA 0.753 5.100 4.340 0.012 0.000 0.277 88 R C 1.245 177.489 176.300 -0.093 0.000 1.341 88 R CA 1.095 57.148 56.100 -0.079 0.000 1.199 88 R CB -1.074 29.182 30.300 -0.074 0.000 1.156 88 R HN 1.535 nan 8.270 nan 0.000 0.558 89 R N 1.074 121.517 120.500 -0.095 0.000 2.346 89 R HA 0.068 4.415 4.340 0.012 0.000 0.225 89 R C 1.823 178.028 176.300 -0.158 0.000 0.987 89 R CA 0.747 56.802 56.100 -0.076 0.000 1.106 89 R CB -0.978 29.280 30.300 -0.069 0.000 1.090 89 R HN 0.777 nan 8.270 nan 0.000 0.502 90 R N -0.270 120.045 120.500 -0.308 0.000 2.120 90 R HA -0.038 4.309 4.340 0.012 0.000 0.234 90 R C 2.592 178.527 176.300 -0.609 0.000 1.123 90 R CA 1.505 57.194 56.100 -0.685 0.000 0.975 90 R CB -0.254 29.458 30.300 -0.980 0.000 0.866 90 R HN 0.536 nan 8.270 nan 0.000 0.446 91 A N -0.041 122.692 122.820 -0.143 0.000 1.933 91 A HA -0.236 4.091 4.320 0.012 0.000 0.218 91 A C 1.935 179.466 177.584 -0.088 0.000 1.175 91 A CA 1.401 53.543 52.037 0.175 0.000 0.628 91 A CB -0.749 18.413 19.000 0.271 0.000 0.814 91 A HN 0.590 nan 8.150 nan 0.000 0.444 92 Y N -0.291 119.642 120.300 -0.613 0.000 2.181 92 Y HA -0.114 4.443 4.550 0.011 0.000 0.288 92 Y C 1.868 177.465 175.900 -0.505 0.000 1.146 92 Y CA 1.765 59.160 58.100 -1.175 0.000 1.164 92 Y CB -0.390 37.507 38.460 -0.939 0.000 0.982 92 Y HN 0.177 nan 8.280 nan 0.000 0.515 93 L N -0.736 120.116 121.223 -0.618 0.000 2.109 93 L HA -0.147 4.200 4.340 0.012 0.000 0.207 93 L C 2.166 178.867 176.870 -0.281 0.000 1.086 93 L CA 1.385 55.886 54.840 -0.565 0.000 0.760 93 L CB -1.107 40.700 42.059 -0.420 0.000 0.910 93 L HN 0.383 nan 8.230 nan 0.000 0.437 94 W N -0.955 120.169 121.300 -0.293 0.000 2.335 94 W HA -0.223 4.444 4.660 0.012 0.000 0.311 94 W C 2.805 179.259 176.519 -0.109 0.000 1.213 94 W CA 1.252 58.430 57.345 -0.278 0.000 1.274 94 W CB -1.411 27.720 29.460 -0.550 0.000 1.148 94 W HN 0.209 nan 8.180 nan 0.000 0.498 95 C N -0.473 118.866 119.300 0.066 0.000 2.440 95 C HA -0.148 4.319 4.460 0.012 0.000 0.278 95 C C 2.729 177.754 174.990 0.058 0.000 1.295 95 C CA 1.159 60.184 59.018 0.011 0.000 1.738 95 C CB -1.115 26.696 27.740 0.119 0.000 1.987 95 C HN 0.314 nan 8.230 nan 0.000 0.492 96 K N 0.907 121.263 120.400 -0.073 0.000 2.057 96 K HA -0.151 4.176 4.320 0.012 0.000 0.206 96 K C 1.711 178.318 176.600 0.012 0.000 1.050 96 K CA 1.539 57.781 56.287 -0.074 0.000 0.935 96 K CB -0.087 32.162 32.500 -0.419 0.000 0.715 96 K HN 0.534 nan 8.250 nan 0.000 0.439 97 E N -1.215 119.008 120.200 0.038 0.000 2.318 97 E HA -0.023 4.334 4.350 0.012 0.000 0.193 97 E C 1.298 177.891 176.600 -0.012 0.000 0.998 97 E CA 0.495 56.903 56.400 0.014 0.000 0.859 97 E CB 0.206 29.899 29.700 -0.011 0.000 0.812 97 E HN 0.266 nan 8.360 nan 0.000 0.492 98 F N 0.207 120.170 119.950 0.022 0.000 2.678 98 F HA 0.203 4.736 4.527 0.011 0.000 0.291 98 F C 0.695 176.499 175.800 0.006 0.000 1.123 98 F CA -0.087 57.941 58.000 0.048 0.000 1.395 98 F CB 0.660 39.718 39.000 0.098 0.000 1.121 98 F HN -0.177 nan 8.300 nan 0.000 0.592 99 L N 1.983 123.269 121.223 0.106 0.000 2.322 99 L HA 0.401 4.748 4.340 0.012 0.000 0.279 99 L C -2.238 174.676 176.870 0.073 0.000 1.036 99 L CA -2.151 52.653 54.840 -0.060 0.000 0.807 99 L CB 0.915 42.653 42.059 -0.534 0.000 1.226 99 L HN -0.272 nan 8.230 nan 0.000 0.433 100 P HA 0.286 nan 4.420 nan 0.000 0.279 100 P C 0.372 177.805 177.300 0.222 0.000 1.276 100 P CA 0.226 63.407 63.100 0.135 0.000 0.801 100 P CB 1.046 32.808 31.700 0.104 0.000 1.127 101 G N 0.466 109.361 108.800 0.158 0.000 2.583 101 G HA2 -0.327 3.640 3.960 0.012 0.000 0.292 101 G HA3 -0.327 3.640 3.960 0.012 0.000 0.292 101 G C 1.198 176.179 174.900 0.134 0.000 1.203 101 G CA 1.183 46.367 45.100 0.139 0.000 0.987 101 G HN 0.642 nan 8.290 nan 0.000 0.554 102 A N -1.093 121.773 122.820 0.075 0.000 2.032 102 A HA -0.022 4.305 4.320 0.012 0.000 0.221 102 A C 2.120 179.683 177.584 -0.035 0.000 1.165 102 A CA 2.394 54.410 52.037 -0.034 0.000 0.645 102 A CB -0.646 18.262 19.000 -0.154 0.000 0.807 102 A HN 0.856 nan 8.150 nan 0.000 0.453 103 W N 0.327 121.657 121.300 0.050 0.000 2.388 103 W HA 0.021 4.686 4.660 0.009 0.000 0.294 103 W C 0.909 177.442 176.519 0.024 0.000 1.212 103 W CA 0.319 57.699 57.345 0.058 0.000 1.271 103 W CB 0.024 29.518 29.460 0.057 0.000 1.126 103 W HN 0.043 nan 8.180 nan 0.000 0.535 104 R N 1.188 121.828 120.500 0.233 0.000 2.421 104 R HA 0.184 4.532 4.340 0.012 0.000 0.305 104 R C 1.001 177.350 176.300 0.082 0.000 1.039 104 R CA 0.833 57.004 56.100 0.119 0.000 1.003 104 R CB -0.521 29.833 30.300 0.090 0.000 0.959 104 R HN 0.347 nan 8.270 nan 0.000 0.427 105 G N 1.846 110.681 108.800 0.059 0.000 2.153 105 G HA2 -0.301 3.666 3.960 0.012 0.000 0.252 105 G HA3 -0.301 3.666 3.960 0.012 0.000 0.252 105 G C 0.028 174.980 174.900 0.087 0.000 0.994 105 G CA 0.162 45.299 45.100 0.061 0.000 0.698 105 G HN 0.512 nan 8.290 nan 0.000 0.521 106 L N 0.753 122.046 121.223 0.117 0.000 2.410 106 L HA 0.538 4.885 4.340 0.012 0.000 0.273 106 L C 1.105 178.135 176.870 0.267 0.000 1.152 106 L CA -0.391 54.538 54.840 0.149 0.000 0.855 106 L CB 0.498 42.649 42.059 0.153 0.000 1.129 106 L HN 0.326 nan 8.230 nan 0.000 0.463 107 R N 3.356 123.950 120.500 0.156 0.000 2.491 107 R HA 0.004 4.351 4.340 0.012 0.000 0.283 107 R C 1.179 177.455 176.300 -0.039 0.000 1.072 107 R CA 0.275 56.426 56.100 0.086 0.000 1.048 107 R CB 0.608 30.920 30.300 0.020 0.000 0.983 107 R HN 0.889 nan 8.270 nan 0.000 0.450 108 E N 2.043 122.024 120.200 -0.365 0.000 2.114 108 E HA -0.292 4.065 4.350 0.012 0.000 0.199 108 E C 0.813 177.178 176.600 -0.392 0.000 1.008 108 E CA 2.279 58.125 56.400 -0.923 0.000 0.810 108 E CB 0.092 29.293 29.700 -0.832 0.000 0.739 108 E HN 0.805 nan 8.360 nan 0.000 0.456 109 D N 0.090 120.366 120.400 -0.208 0.000 2.312 109 D HA -0.198 4.449 4.640 0.012 0.000 0.211 109 D C 1.007 177.254 176.300 -0.088 0.000 0.964 109 D CA 1.117 55.040 54.000 -0.128 0.000 0.877 109 D CB -0.466 40.276 40.800 -0.096 0.000 0.924 109 D HN 0.555 nan 8.370 nan 0.000 0.515 110 E N -0.686 119.495 120.200 -0.030 0.000 2.370 110 E HA 0.057 4.414 4.350 0.012 0.000 0.194 110 E C -0.650 176.021 176.600 0.119 0.000 1.057 110 E CA -0.755 55.661 56.400 0.026 0.000 1.011 110 E CB -0.542 29.184 29.700 0.044 0.000 1.132 110 E HN 0.201 nan 8.360 nan 0.000 0.450 111 F N 1.757 121.648 119.950 -0.098 0.000 2.411 111 F HA 0.335 4.869 4.527 0.012 0.000 0.352 111 F C -0.881 174.860 175.800 -0.097 0.000 1.123 111 F CA -1.108 56.904 58.000 0.020 0.000 1.044 111 F CB 0.849 39.921 39.000 0.119 0.000 1.135 111 F HN -0.045 nan 8.300 nan 0.000 0.461 112 H N 7.027 125.772 119.070 -0.542 0.000 2.597 112 H HA 0.506 5.069 4.556 0.013 0.000 0.303 112 H C -0.553 174.415 175.328 -0.599 0.000 1.057 112 H CA -0.319 55.472 56.048 -0.429 0.000 1.261 112 H CB 1.204 30.827 29.762 -0.232 0.000 1.397 112 H HN 0.668 nan 8.280 nan 0.000 0.461 113 I N 3.000 123.369 120.570 -0.335 0.000 2.533 113 I HA 0.474 4.651 4.170 0.012 0.000 0.290 113 I C -0.935 175.189 176.117 0.011 0.000 1.056 113 I CA -0.377 60.821 61.300 -0.169 0.000 1.057 113 I CB 0.975 38.908 38.000 -0.111 0.000 1.240 113 I HN 0.697 nan 8.210 nan 0.000 0.423 114 S N 5.794 121.557 115.700 0.105 0.000 2.564 114 S HA 0.804 5.281 4.470 0.012 0.000 0.274 114 S C -0.405 174.355 174.600 0.267 0.000 1.124 114 S CA -0.716 57.577 58.200 0.156 0.000 0.869 114 S CB 1.339 64.591 63.200 0.087 0.000 1.105 114 S HN 0.728 nan 8.310 nan 0.000 0.472 115 V N 1.751 121.818 119.914 0.255 0.000 2.881 115 V HA 0.678 4.805 4.120 0.012 0.000 0.303 115 V C -0.053 176.042 176.094 0.002 0.000 1.070 115 V CA -0.597 61.782 62.300 0.131 0.000 1.074 115 V CB 0.153 32.036 31.823 0.100 0.000 1.012 115 V HN 0.876 nan 8.190 nan 0.000 0.482 116 I N 5.288 125.787 120.570 -0.118 0.000 2.411 116 I HA 0.444 4.621 4.170 0.012 0.000 0.284 116 I C -0.083 175.972 176.117 -0.103 0.000 1.012 116 I CA -0.824 60.436 61.300 -0.066 0.000 1.119 116 I CB 1.315 39.298 38.000 -0.027 0.000 1.261 116 I HN 0.700 nan 8.210 nan 0.000 0.448 117 R N 3.627 124.092 120.500 -0.059 0.000 2.679 117 R HA 0.586 4.933 4.340 0.012 0.000 0.269 117 R C 0.904 177.171 176.300 -0.054 0.000 1.076 117 R CA 0.313 56.376 56.100 -0.062 0.000 1.160 117 R CB 0.705 30.985 30.300 -0.032 0.000 1.054 117 R HN 0.963 nan 8.270 nan 0.000 0.507 118 G N 0.056 108.816 108.800 -0.067 0.000 4.025 118 G HA2 -0.162 3.805 3.960 0.012 0.000 0.195 118 G HA3 -0.162 3.805 3.960 0.012 0.000 0.195 118 G C 0.358 175.177 174.900 -0.135 0.000 1.546 118 G CA -0.257 44.803 45.100 -0.065 0.000 1.007 118 G HN 0.818 nan 8.290 nan 0.000 0.388 119 G N 0.206 108.920 108.800 -0.143 0.000 2.491 119 G HA2 0.506 4.473 3.960 0.012 0.000 0.242 119 G HA3 0.506 4.473 3.960 0.012 0.000 0.242 119 G C 0.776 175.566 174.900 -0.183 0.000 1.266 119 G CA -0.121 44.878 45.100 -0.169 0.000 0.844 119 G HN 0.640 nan 8.290 nan 0.000 0.571 120 L N 1.083 122.182 121.223 -0.205 0.000 2.693 120 L HA 0.151 4.498 4.340 0.012 0.000 0.235 120 L C 1.971 178.957 176.870 0.193 0.000 1.127 120 L CA 0.084 54.851 54.840 -0.122 0.000 0.914 120 L CB 0.408 42.242 42.059 -0.375 0.000 1.193 120 L HN 0.521 nan 8.230 nan 0.000 0.502 121 S N -0.934 114.876 115.700 0.183 0.000 2.748 121 S HA 0.169 4.646 4.470 0.012 0.000 0.241 121 S C 0.480 175.160 174.600 0.134 0.000 1.064 121 S CA -0.053 58.312 58.200 0.274 0.000 0.892 121 S CB 0.272 63.709 63.200 0.395 0.000 0.810 121 S HN 0.341 nan 8.310 nan 0.000 0.555 122 N N 0.331 119.070 118.700 0.064 0.000 2.384 122 N HA 0.540 5.287 4.740 0.012 0.000 0.301 122 N C -1.271 174.201 175.510 -0.062 0.000 1.133 122 N CA -0.612 52.446 53.050 0.013 0.000 0.853 122 N CB 0.795 39.277 38.487 -0.009 0.000 1.241 122 N HN 0.020 nan 8.380 nan 0.000 0.502 123 M N 1.657 121.205 119.600 -0.085 0.000 2.250 123 M HA 0.419 4.906 4.480 0.012 0.000 0.344 123 M C -1.108 174.960 176.300 -0.386 0.000 1.150 123 M CA -0.476 54.681 55.300 -0.240 0.000 1.147 123 M CB 0.683 33.221 32.600 -0.104 0.000 1.498 123 M HN 0.444 nan 8.290 nan 0.000 0.461 124 L N 3.567 124.393 121.223 -0.662 0.000 2.422 124 L HA 0.779 5.126 4.340 0.012 0.000 0.264 124 L C -1.996 174.412 176.870 -0.770 0.000 0.984 124 L CA -0.124 54.410 54.840 -0.510 0.000 0.819 124 L CB 1.528 43.446 42.059 -0.234 0.000 1.330 124 L HN 0.583 nan 8.230 nan 0.000 0.410 125 F N 1.834 121.813 119.950 0.048 0.000 2.588 125 F HA 0.527 5.061 4.527 0.011 0.000 0.310 125 F C -0.397 175.451 175.800 0.080 0.000 1.082 125 F CA -0.581 57.460 58.000 0.068 0.000 0.929 125 F CB 1.951 41.007 39.000 0.094 0.000 1.254 125 F HN 0.514 nan 8.300 nan 0.000 0.455 126 Q N 2.044 121.989 119.800 0.241 0.000 2.257 126 Q HA 0.645 4.992 4.340 0.012 0.000 0.255 126 Q C -1.638 174.426 176.000 0.108 0.000 0.920 126 Q CA -0.401 55.487 55.803 0.141 0.000 0.927 126 Q CB 1.381 30.143 28.738 0.041 0.000 1.229 126 Q HN 0.798 nan 8.270 nan 0.000 0.433 127 C N 3.442 122.811 119.300 0.115 0.000 2.369 127 C HA 0.801 5.268 4.460 0.012 0.000 0.322 127 C C -0.680 174.466 174.990 0.261 0.000 1.258 127 C CA -0.627 58.462 59.018 0.117 0.000 1.487 127 C CB 0.503 28.422 27.740 0.300 0.000 2.165 127 C HN 0.907 nan 8.230 nan 0.000 0.483 128 S N 2.465 118.267 115.700 0.170 0.000 2.569 128 S HA 0.777 5.254 4.470 0.012 0.000 0.280 128 S C -0.946 173.618 174.600 -0.060 0.000 1.111 128 S CA -0.819 57.474 58.200 0.155 0.000 0.887 128 S CB 0.762 63.935 63.200 -0.045 0.000 1.095 128 S HN 0.580 nan 8.310 nan 0.000 0.476 129 L N 1.490 122.549 121.223 -0.272 0.000 2.436 129 L HA 0.421 4.768 4.340 0.012 0.000 0.265 129 L C -2.303 174.421 176.870 -0.242 0.000 1.168 129 L CA -2.051 52.544 54.840 -0.408 0.000 0.815 129 L CB -0.006 41.738 42.059 -0.524 0.000 1.109 129 L HN 0.403 nan 8.230 nan 0.000 0.462 130 P HA 0.055 nan 4.420 nan 0.000 0.268 130 P C -0.440 176.754 177.300 -0.176 0.000 1.205 130 P CA -0.198 62.779 63.100 -0.205 0.000 0.771 130 P CB 0.490 32.164 31.700 -0.043 0.000 0.858 131 D N 0.113 120.402 120.400 -0.186 0.000 2.228 131 D HA -0.197 4.450 4.640 0.012 0.000 0.203 131 D C 1.727 177.976 176.300 -0.086 0.000 0.988 131 D CA 2.014 55.939 54.000 -0.125 0.000 0.864 131 D CB -0.553 40.179 40.800 -0.113 0.000 0.928 131 D HN 0.488 nan 8.370 nan 0.000 0.469 132 T N -2.304 112.205 114.554 -0.076 0.000 2.857 132 T HA -0.071 4.286 4.350 0.012 0.000 0.266 132 T C 1.160 175.828 174.700 -0.054 0.000 1.048 132 T CA 0.591 62.660 62.100 -0.052 0.000 1.139 132 T CB -0.605 68.240 68.868 -0.038 0.000 0.874 132 T HN -0.074 nan 8.240 nan 0.000 0.455 133 T N 2.903 117.414 114.554 -0.071 0.000 2.752 133 T HA 0.607 4.965 4.350 0.012 0.000 0.295 133 T C -0.246 174.401 174.700 -0.088 0.000 0.923 133 T CA -0.199 61.853 62.100 -0.080 0.000 1.112 133 T CB 0.648 69.452 68.868 -0.106 0.000 0.884 133 T HN 0.580 nan 8.240 nan 0.000 0.525 134 A N 3.689 126.473 122.820 -0.060 0.000 2.569 134 A HA 0.600 4.927 4.320 0.012 0.000 0.282 134 A C 0.212 177.780 177.584 -0.026 0.000 1.165 134 A CA -0.806 51.205 52.037 -0.045 0.000 0.747 134 A CB 0.870 19.851 19.000 -0.031 0.000 1.215 134 A HN 0.639 nan 8.150 nan 0.000 0.431 135 T N 1.395 115.936 114.554 -0.022 0.000 2.928 135 T HA 0.652 5.010 4.350 0.012 0.000 0.284 135 T C 0.511 175.223 174.700 0.020 0.000 1.008 135 T CA 0.007 62.106 62.100 -0.001 0.000 1.057 135 T CB 1.293 70.160 68.868 -0.000 0.000 1.018 135 T HN 1.296 nan 8.240 nan 0.000 0.493 136 L N 1.140 122.377 121.223 0.024 0.000 2.305 136 L HA 0.917 5.264 4.340 0.012 0.000 0.281 136 L C 0.835 177.731 176.870 0.043 0.000 1.085 136 L CA 0.089 54.948 54.840 0.032 0.000 0.813 136 L CB -0.311 41.763 42.059 0.026 0.000 1.157 136 L HN 1.218 nan 8.230 nan 0.000 0.436 137 G N 1.429 110.260 108.800 0.051 0.000 2.359 137 G HA2 0.348 4.315 3.960 0.012 0.000 0.293 137 G HA3 0.348 4.315 3.960 0.012 0.000 0.293 137 G C 0.069 175.012 174.900 0.071 0.000 1.300 137 G CA 0.527 45.663 45.100 0.061 0.000 0.888 137 G HN 1.264 nan 8.290 nan 0.000 0.541 138 D N -0.009 120.439 120.400 0.080 0.000 2.224 138 D HA -0.056 4.591 4.640 0.012 0.000 0.205 138 D C 1.068 177.432 176.300 0.106 0.000 0.965 138 D CA 1.112 55.168 54.000 0.094 0.000 0.852 138 D CB -0.301 40.560 40.800 0.102 0.000 0.947 138 D HN 0.753 nan 8.370 nan 0.000 0.494 139 E N 2.583 122.845 120.200 0.105 0.000 2.442 139 E HA 0.032 4.390 4.350 0.012 0.000 0.262 139 E C -2.077 174.594 176.600 0.119 0.000 1.004 139 E CA -1.117 55.343 56.400 0.100 0.000 0.928 139 E CB 0.231 30.029 29.700 0.164 0.000 0.937 139 E HN 0.092 nan 8.360 nan 0.000 0.446 140 P HA 0.208 nan 4.420 nan 0.000 0.282 140 P C 0.176 177.662 177.300 0.310 0.000 1.249 140 P CA -0.286 62.890 63.100 0.127 0.000 0.806 140 P CB 0.994 32.694 31.700 0.000 0.000 0.984 141 R N 0.642 121.277 120.500 0.225 0.000 2.276 141 R HA 0.296 4.644 4.340 0.012 0.000 0.203 141 R C 1.256 177.732 176.300 0.292 0.000 1.017 141 R CA 1.541 57.762 56.100 0.202 0.000 1.010 141 R CB -1.153 29.183 30.300 0.059 0.000 0.900 141 R HN 0.772 nan 8.270 nan 0.000 0.469 142 K N -0.019 120.538 120.400 0.263 0.000 2.553 142 K HA 0.698 5.025 4.320 0.012 0.000 0.250 142 K C -0.620 176.070 176.600 0.150 0.000 0.953 142 K CA -0.103 56.274 56.287 0.149 0.000 0.800 142 K CB 0.937 33.372 32.500 -0.110 0.000 1.243 142 K HN 0.920 nan 8.250 nan 0.000 0.435 143 V N -1.380 118.609 119.914 0.125 0.000 3.167 143 V HA 0.839 4.966 4.120 0.012 0.000 0.310 143 V C -0.556 175.649 176.094 0.185 0.000 1.207 143 V CA -1.210 61.169 62.300 0.132 0.000 1.059 143 V CB 1.684 33.468 31.823 -0.064 0.000 1.079 143 V HN 0.767 nan 8.190 nan 0.000 0.446 144 L N 1.614 122.964 121.223 0.211 0.000 2.334 144 L HA 0.682 5.029 4.340 0.012 0.000 0.273 144 L C -1.032 175.911 176.870 0.122 0.000 1.013 144 L CA -0.748 54.206 54.840 0.190 0.000 0.816 144 L CB 1.870 44.044 42.059 0.192 0.000 1.278 144 L HN 0.667 nan 8.230 nan 0.000 0.431 145 L N 3.718 125.040 121.223 0.166 0.000 2.343 145 L HA 0.508 4.855 4.340 0.012 0.000 0.278 145 L C -0.586 176.359 176.870 0.125 0.000 0.996 145 L CA -0.123 54.808 54.840 0.153 0.000 0.831 145 L CB 1.289 43.516 42.059 0.280 0.000 1.232 145 L HN 0.545 nan 8.230 nan 0.000 0.413 146 R N 5.616 126.056 120.500 -0.099 0.000 2.343 146 R HA 0.670 5.017 4.340 0.012 0.000 0.320 146 R C -1.724 174.380 176.300 -0.328 0.000 0.956 146 R CA -0.618 55.358 56.100 -0.205 0.000 0.836 146 R CB 0.922 31.031 30.300 -0.319 0.000 1.151 146 R HN 0.762 nan 8.270 nan 0.000 0.450 147 L N 5.287 126.408 121.223 -0.170 0.000 2.322 147 L HA 0.428 4.775 4.340 0.012 0.000 0.281 147 L C -0.543 176.228 176.870 -0.166 0.000 1.014 147 L CA -1.038 53.699 54.840 -0.172 0.000 0.815 147 L CB 1.353 43.486 42.059 0.124 0.000 1.247 147 L HN 0.589 nan 8.230 nan 0.000 0.421 148 Y N 0.847 121.144 120.300 -0.004 0.000 2.457 148 Y HA 0.076 4.633 4.550 0.012 0.000 0.341 148 Y C 1.445 177.363 175.900 0.031 0.000 1.240 148 Y CA 0.112 58.206 58.100 -0.010 0.000 1.437 148 Y CB 0.775 39.217 38.460 -0.029 0.000 1.328 148 Y HN 0.757 nan 8.280 nan 0.000 0.588 149 G N 1.005 109.929 108.800 0.207 0.000 2.456 149 G HA2 0.355 4.322 3.960 0.012 0.000 0.213 149 G HA3 0.355 4.322 3.960 0.012 0.000 0.213 149 G C 0.014 174.979 174.900 0.109 0.000 1.215 149 G CA 0.752 45.934 45.100 0.137 0.000 0.805 149 G HN 0.978 nan 8.290 nan 0.000 0.537 178 V N 0.739 120.617 119.914 -0.060 0.000 2.307 178 V HA -0.134 3.993 4.120 0.012 0.000 0.245 178 V C 2.316 178.437 176.094 0.045 0.000 1.045 178 V CA 2.216 64.522 62.300 0.010 0.000 1.024 178 V CB -0.583 31.268 31.823 0.047 0.000 0.651 178 V HN 0.835 nan 8.190 nan 0.000 0.449 179 L N 0.727 121.956 121.223 0.011 0.000 2.042 179 L HA -0.146 4.201 4.340 0.012 0.000 0.210 179 L C 2.861 179.721 176.870 -0.016 0.000 1.076 179 L CA 2.498 57.330 54.840 -0.013 0.000 0.749 179 L CB -1.605 40.312 42.059 -0.237 0.000 0.893 179 L HN 0.552 nan 8.230 nan 0.000 0.432 180 E N -0.792 119.366 120.200 -0.069 0.000 2.107 180 E HA -0.150 4.207 4.350 0.012 0.000 0.191 180 E C 2.219 178.887 176.600 0.114 0.000 0.982 180 E CA 1.338 57.738 56.400 -0.001 0.000 0.809 180 E CB -0.883 28.739 29.700 -0.130 0.000 0.756 180 E HN 0.609 nan 8.360 nan 0.000 0.459 181 S N 0.597 116.336 115.700 0.065 0.000 2.344 181 S HA -0.156 4.321 4.470 0.012 0.000 0.217 181 S C 2.316 177.011 174.600 0.158 0.000 1.033 181 S CA 1.413 59.679 58.200 0.109 0.000 1.017 181 S CB -0.574 62.660 63.200 0.058 0.000 0.941 181 S HN 0.402 nan 8.310 nan 0.000 0.430 182 V N 2.126 122.128 119.914 0.146 0.000 2.332 182 V HA -0.211 3.916 4.120 0.012 0.000 0.248 182 V C 2.423 178.608 176.094 0.152 0.000 1.055 182 V CA 2.118 64.503 62.300 0.141 0.000 1.038 182 V CB -0.769 31.149 31.823 0.159 0.000 0.651 182 V HN 0.401 nan 8.190 nan 0.000 0.450 183 M N -0.163 119.579 119.600 0.237 0.000 2.117 183 M HA -0.150 4.338 4.480 0.012 0.000 0.262 183 M C 1.877 178.240 176.300 0.105 0.000 1.065 183 M CA 1.885 57.293 55.300 0.180 0.000 1.114 183 M CB -0.877 31.861 32.600 0.230 0.000 1.361 183 M HN 0.311 nan 8.290 nan 0.000 0.408 184 F N 0.453 120.449 119.950 0.076 0.000 2.134 184 F HA -0.049 4.485 4.527 0.012 0.000 0.299 184 F C 2.105 177.910 175.800 0.007 0.000 1.097 184 F CA 1.684 59.736 58.000 0.086 0.000 1.264 184 F CB -0.731 38.335 39.000 0.109 0.000 1.001 184 F HN 0.234 nan 8.300 nan 0.000 0.479 185 A N 0.667 123.554 122.820 0.111 0.000 1.858 185 A HA -0.179 4.148 4.320 0.012 0.000 0.216 185 A C 2.271 179.785 177.584 -0.117 0.000 1.190 185 A CA 2.071 54.107 52.037 -0.002 0.000 0.617 185 A CB -1.243 17.783 19.000 0.043 0.000 0.827 185 A HN 0.456 nan 8.150 nan 0.000 0.443 186 I N -0.338 120.161 120.570 -0.119 0.000 2.163 186 I HA -0.289 3.888 4.170 0.012 0.000 0.243 186 I C 2.451 178.424 176.117 -0.239 0.000 1.085 186 I CA 1.323 62.517 61.300 -0.176 0.000 1.347 186 I CB -0.340 37.541 38.000 -0.199 0.000 1.044 186 I HN 0.305 nan 8.210 nan 0.000 0.408 187 L N 0.279 121.320 121.223 -0.304 0.000 2.046 187 L HA -0.206 4.141 4.340 0.012 0.000 0.208 187 L C 2.868 179.544 176.870 -0.324 0.000 1.077 187 L CA 1.299 55.922 54.840 -0.362 0.000 0.747 187 L CB -0.794 40.967 42.059 -0.498 0.000 0.896 187 L HN 0.252 nan 8.230 nan 0.000 0.432 188 A N -0.283 122.291 122.820 -0.410 0.000 1.917 188 A HA -0.231 4.096 4.320 0.012 0.000 0.219 188 A C 2.201 179.654 177.584 -0.218 0.000 1.182 188 A CA 1.740 53.562 52.037 -0.358 0.000 0.633 188 A CB -0.403 18.348 19.000 -0.414 0.000 0.819 188 A HN 0.368 nan 8.150 nan 0.000 0.448 189 E N -0.373 119.714 120.200 -0.188 0.000 2.208 189 E HA -0.086 4.271 4.350 0.012 0.000 0.193 189 E C 1.775 178.297 176.600 -0.129 0.000 0.988 189 E CA 0.676 56.994 56.400 -0.137 0.000 0.828 189 E CB -0.175 29.454 29.700 -0.119 0.000 0.763 189 E HN 0.637 nan 8.360 nan 0.000 0.478 190 R N -0.102 120.306 120.500 -0.154 0.000 2.359 190 R HA 0.155 4.502 4.340 0.012 0.000 0.231 190 R C 0.367 176.596 176.300 -0.118 0.000 0.913 190 R CA 0.099 56.116 56.100 -0.138 0.000 1.075 190 R CB 0.343 30.542 30.300 -0.167 0.000 1.087 190 R HN -0.124 nan 8.270 nan 0.000 0.515 191 S N 0.428 116.058 115.700 -0.118 0.000 3.635 191 S HA -0.122 4.356 4.470 0.012 0.000 0.328 191 S C 0.579 175.133 174.600 -0.077 0.000 1.135 191 S CA 0.477 58.623 58.200 -0.090 0.000 0.942 191 S CB -1.264 61.898 63.200 -0.062 0.000 0.930 191 S HN 0.397 nan 8.310 nan 0.000 0.512 192 L N -0.606 120.555 121.223 -0.104 0.000 2.640 192 L HA 0.390 4.737 4.340 0.012 0.000 0.230 192 L C 1.278 178.153 176.870 0.009 0.000 1.123 192 L CA 0.518 55.321 54.840 -0.062 0.000 0.900 192 L CB 0.471 42.449 42.059 -0.134 0.000 1.146 192 L HN 0.441 nan 8.230 nan 0.000 0.484 193 G N -0.817 107.949 108.800 -0.057 0.000 2.921 193 G HA2 0.543 4.510 3.960 0.012 0.000 0.291 193 G HA3 0.543 4.510 3.960 0.012 0.000 0.291 193 G C -2.966 171.878 174.900 -0.094 0.000 1.370 193 G CA -0.855 44.240 45.100 -0.009 0.000 0.847 193 G HN -0.297 nan 8.290 nan 0.000 0.532 194 P HA 0.278 nan 4.420 nan 0.000 0.272 194 P C -0.397 176.820 177.300 -0.138 0.000 1.230 194 P CA -0.306 62.785 63.100 -0.016 0.000 0.788 194 P CB 0.642 32.440 31.700 0.164 0.000 0.949 195 K N 0.793 121.117 120.400 -0.127 0.000 2.355 195 K HA 0.212 4.540 4.320 0.012 0.000 0.270 195 K C -0.132 176.306 176.600 -0.271 0.000 1.003 195 K CA -0.368 55.756 56.287 -0.273 0.000 0.957 195 K CB 0.065 32.338 32.500 -0.379 0.000 0.939 195 K HN 0.299 nan 8.250 nan 0.000 0.482 196 L N 3.327 124.417 121.223 -0.222 0.000 2.264 196 L HA 0.189 4.536 4.340 0.012 0.000 0.289 196 L C -0.559 176.187 176.870 -0.206 0.000 1.044 196 L CA 0.256 55.100 54.840 0.007 0.000 0.807 196 L CB 0.612 42.786 42.059 0.191 0.000 1.192 196 L HN 0.609 nan 8.230 nan 0.000 0.425 197 Y N 3.604 123.966 120.300 0.103 0.000 2.522 197 Y HA 0.569 5.125 4.550 0.010 0.000 0.277 197 Y C 1.285 177.260 175.900 0.125 0.000 1.104 197 Y CA 0.090 58.237 58.100 0.079 0.000 1.260 197 Y CB 0.443 38.918 38.460 0.025 0.000 1.151 197 Y HN 0.634 nan 8.280 nan 0.000 0.539 198 G N -0.363 108.551 108.800 0.191 0.000 2.718 198 G HA2 0.582 4.549 3.960 0.012 0.000 0.295 198 G HA3 0.582 4.549 3.960 0.012 0.000 0.295 198 G C -2.025 172.766 174.900 -0.181 0.000 1.421 198 G CA -0.519 44.677 45.100 0.159 0.000 0.902 198 G HN -0.045 nan 8.290 nan 0.000 0.501 199 I N 0.844 121.334 120.570 -0.132 0.000 2.649 199 I HA 0.676 4.853 4.170 0.012 0.000 0.289 199 I C -1.464 174.563 176.117 -0.150 0.000 1.222 199 I CA -0.943 60.130 61.300 -0.378 0.000 1.046 199 I CB 1.385 39.316 38.000 -0.116 0.000 1.272 199 I HN 0.530 nan 8.210 nan 0.000 0.425 200 F N 5.076 124.923 119.950 -0.171 0.000 2.664 200 F HA 0.700 5.234 4.527 0.011 0.000 0.317 200 F C -2.288 173.514 175.800 0.005 0.000 1.108 200 F CA -2.099 55.862 58.000 -0.066 0.000 0.957 200 F CB -0.171 38.717 39.000 -0.186 0.000 1.365 200 F HN 0.104 nan 8.300 nan 0.000 0.475 201 P HA -0.131 nan 4.420 nan 0.000 0.218 201 P C 0.746 178.209 177.300 0.273 0.000 1.148 201 P CA 1.666 64.895 63.100 0.214 0.000 0.822 201 P CB 0.123 31.946 31.700 0.205 0.000 0.784 202 Q N -1.302 118.697 119.800 0.333 0.000 2.331 202 Q HA 0.304 4.651 4.340 0.012 0.000 0.203 202 Q C 1.267 177.282 176.000 0.025 0.000 0.944 202 Q CA 0.926 56.907 55.803 0.298 0.000 0.892 202 Q CB -0.147 28.821 28.738 0.383 0.000 0.983 202 Q HN 0.249 nan 8.270 nan 0.000 0.482 203 G N -0.464 108.124 108.800 -0.354 0.000 2.392 203 G HA2 0.465 4.432 3.960 0.012 0.000 0.260 203 G HA3 0.465 4.432 3.960 0.012 0.000 0.260 203 G C -1.549 172.404 174.900 -1.578 0.000 1.226 203 G CA -0.833 43.637 45.100 -1.051 0.000 0.913 203 G HN 0.086 nan 8.290 nan 0.000 0.483 204 R N -1.026 118.682 120.500 -1.320 0.000 2.710 204 R HA 0.713 5.060 4.340 0.012 0.000 0.270 204 R C -1.661 174.257 176.300 -0.636 0.000 1.021 204 R CA -0.998 54.405 56.100 -1.161 0.000 0.889 204 R CB 1.546 31.358 30.300 -0.813 0.000 1.243 204 R HN 0.427 nan 8.270 nan 0.000 0.464 205 L N 2.004 122.986 121.223 -0.402 0.000 2.305 205 L HA 0.425 4.772 4.340 0.012 0.000 0.284 205 L C -0.279 176.601 176.870 0.016 0.000 1.013 205 L CA -0.435 54.344 54.840 -0.103 0.000 0.819 205 L CB 1.570 43.623 42.059 -0.010 0.000 1.227 205 L HN 0.745 nan 8.230 nan 0.000 0.417 206 E N 2.833 123.081 120.200 0.080 0.000 2.336 206 E HA 0.326 4.683 4.350 0.012 0.000 0.267 206 E C -1.123 175.684 176.600 0.345 0.000 0.906 206 E CA -1.053 55.465 56.400 0.197 0.000 0.781 206 E CB 1.784 31.570 29.700 0.142 0.000 1.261 206 E HN 0.413 nan 8.360 nan 0.000 0.436 207 Q N 1.599 121.607 119.800 0.347 0.000 2.286 207 Q HA 0.001 4.348 4.340 0.012 0.000 0.290 207 Q C -1.246 174.947 176.000 0.321 0.000 1.049 207 Q CA -0.112 55.951 55.803 0.434 0.000 0.923 207 Q CB 0.327 29.218 28.738 0.256 0.000 1.183 207 Q HN 0.587 nan 8.270 nan 0.000 0.383 208 F N 5.717 125.784 119.950 0.196 0.000 2.445 208 F HA 0.357 4.889 4.527 0.009 0.000 0.359 208 F C -0.737 175.134 175.800 0.118 0.000 1.101 208 F CA -0.442 57.638 58.000 0.134 0.000 1.177 208 F CB 0.470 39.540 39.000 0.116 0.000 1.110 208 F HN 0.459 nan 8.300 nan 0.000 0.522 209 I N 8.979 129.268 120.570 -0.469 0.000 2.330 209 I HA 0.265 4.442 4.170 0.012 0.000 0.289 209 I C -1.949 173.867 176.117 -0.502 0.000 1.001 209 I CA -2.274 58.842 61.300 -0.305 0.000 1.193 209 I CB 1.226 39.130 38.000 -0.160 0.000 1.345 209 I HN 0.461 nan 8.210 nan 0.000 0.461 210 P HA -0.014 nan 4.420 nan 0.000 0.253 210 P C -0.467 176.784 177.300 -0.083 0.000 1.170 210 P CA 0.565 63.631 63.100 -0.057 0.000 0.806 210 P CB 0.130 31.875 31.700 0.074 0.000 0.775 211 S N 2.756 118.394 115.700 -0.103 0.000 2.660 211 S HA 0.684 5.161 4.470 0.012 0.000 0.264 211 S C -1.011 173.556 174.600 -0.055 0.000 1.131 211 S CA -1.162 56.992 58.200 -0.076 0.000 0.846 211 S CB 1.729 64.865 63.200 -0.107 0.000 1.151 211 S HN 0.624 nan 8.310 nan 0.000 0.486 212 R N -0.183 120.294 120.500 -0.038 0.000 2.836 212 R HA 0.747 5.094 4.340 0.012 0.000 0.269 212 R C -0.988 175.294 176.300 -0.030 0.000 1.010 212 R CA -1.220 54.866 56.100 -0.024 0.000 0.930 212 R CB 1.122 31.421 30.300 -0.001 0.000 1.218 212 R HN 0.672 nan 8.270 nan 0.000 0.473 213 R N 0.954 121.441 120.500 -0.023 0.000 2.641 213 R HA 0.248 4.595 4.340 0.012 0.000 0.269 213 R C 0.011 176.301 176.300 -0.017 0.000 1.074 213 R CA -0.524 55.563 56.100 -0.023 0.000 1.133 213 R CB 0.425 30.715 30.300 -0.016 0.000 1.029 213 R HN 0.380 nan 8.270 nan 0.000 0.488 214 L N 1.937 123.147 121.223 -0.021 0.000 2.467 214 L HA 0.034 4.381 4.340 0.012 0.000 0.270 214 L C 0.222 177.080 176.870 -0.021 0.000 1.205 214 L CA 0.118 54.943 54.840 -0.025 0.000 0.828 214 L CB 0.330 42.371 42.059 -0.030 0.000 1.101 214 L HN 0.470 nan 8.230 nan 0.000 0.479 215 D N 0.339 120.718 120.400 -0.034 0.000 2.253 215 D HA 0.134 4.781 4.640 0.012 0.000 0.249 215 D C 1.096 177.352 176.300 -0.074 0.000 1.049 215 D CA -0.350 53.629 54.000 -0.036 0.000 0.929 215 D CB 1.560 42.338 40.800 -0.036 0.000 1.176 215 D HN 0.515 nan 8.370 nan 0.000 0.437 216 T N 1.161 115.671 114.554 -0.074 0.000 2.624 216 T HA -0.261 4.096 4.350 0.012 0.000 0.268 216 T C 1.909 176.485 174.700 -0.207 0.000 1.041 216 T CA 2.482 64.506 62.100 -0.127 0.000 1.159 216 T CB -0.383 68.421 68.868 -0.106 0.000 0.863 216 T HN 0.682 nan 8.240 nan 0.000 0.434 217 E N 1.280 121.381 120.200 -0.165 0.000 2.333 217 E HA -0.172 4.186 4.350 0.012 0.000 0.198 217 E C 1.726 178.185 176.600 -0.235 0.000 1.007 217 E CA 1.304 57.590 56.400 -0.191 0.000 0.845 217 E CB -0.815 28.813 29.700 -0.120 0.000 0.766 217 E HN 0.760 nan 8.360 nan 0.000 0.507 218 E N -0.666 119.410 120.200 -0.207 0.000 2.371 218 E HA 0.133 4.490 4.350 0.012 0.000 0.194 218 E C 2.035 178.485 176.600 -0.251 0.000 1.012 218 E CA 0.141 56.430 56.400 -0.184 0.000 0.860 218 E CB -0.008 29.627 29.700 -0.109 0.000 0.811 218 E HN 0.533 nan 8.360 nan 0.000 0.502 219 L N 0.793 121.775 121.223 -0.402 0.000 2.191 219 L HA -0.151 4.196 4.340 0.012 0.000 0.212 219 L C 2.532 178.932 176.870 -0.784 0.000 1.103 219 L CA 1.234 55.761 54.840 -0.522 0.000 0.769 219 L CB -0.423 41.152 42.059 -0.806 0.000 0.908 219 L HN 0.188 nan 8.230 nan 0.000 0.438 220 S N -0.474 114.619 115.700 -1.011 0.000 2.470 220 S HA 0.052 4.529 4.470 0.012 0.000 0.225 220 S C 0.910 175.352 174.600 -0.263 0.000 1.006 220 S CA -0.240 57.391 58.200 -0.949 0.000 0.934 220 S CB -0.528 62.227 63.200 -0.742 0.000 0.778 220 S HN 0.237 nan 8.310 nan 0.000 0.517 221 L N 2.374 123.480 121.223 -0.194 0.000 2.513 221 L HA 0.179 4.526 4.340 0.012 0.000 0.272 221 L C -1.414 175.462 176.870 0.010 0.000 1.187 221 L CA -1.517 53.277 54.840 -0.077 0.000 0.895 221 L CB -0.015 42.002 42.059 -0.070 0.000 1.147 221 L HN 0.053 nan 8.230 nan 0.000 0.483 222 P HA -0.196 nan 4.420 nan 0.000 0.215 222 P C 0.780 178.210 177.300 0.217 0.000 1.163 222 P CA 1.318 64.449 63.100 0.052 0.000 0.894 222 P CB 0.250 31.880 31.700 -0.118 0.000 0.791 223 D N -1.553 118.911 120.400 0.106 0.000 2.144 223 D HA -0.093 4.554 4.640 0.012 0.000 0.200 223 D C 1.984 178.329 176.300 0.075 0.000 0.978 223 D CA 0.718 54.773 54.000 0.092 0.000 0.833 223 D CB -0.605 40.223 40.800 0.046 0.000 0.961 223 D HN 0.030 nan 8.370 nan 0.000 0.470 224 I N 0.347 120.953 120.570 0.060 0.000 2.090 224 I HA -0.241 3.936 4.170 0.012 0.000 0.236 224 I C 2.459 178.638 176.117 0.102 0.000 1.064 224 I CA 1.013 62.342 61.300 0.049 0.000 1.324 224 I CB -1.225 36.782 38.000 0.011 0.000 1.044 224 I HN -0.010 nan 8.210 nan 0.000 0.399 225 S N 0.472 116.282 115.700 0.183 0.000 2.372 225 S HA -0.250 4.227 4.470 0.012 0.000 0.227 225 S C 2.208 176.915 174.600 0.178 0.000 1.044 225 S CA 1.925 60.337 58.200 0.353 0.000 1.050 225 S CB -0.303 63.218 63.200 0.536 0.000 0.901 225 S HN 0.520 nan 8.310 nan 0.000 0.447 226 A N 0.865 123.750 122.820 0.108 0.000 1.883 226 A HA -0.196 4.131 4.320 0.012 0.000 0.217 226 A C 2.032 179.537 177.584 -0.132 0.000 1.186 226 A CA 2.180 54.161 52.037 -0.093 0.000 0.624 226 A CB -1.023 17.964 19.000 -0.021 0.000 0.822 226 A HN 0.795 nan 8.150 nan 0.000 0.444 227 E N -0.164 120.006 120.200 -0.050 0.000 2.077 227 E HA -0.165 4.192 4.350 0.012 0.000 0.193 227 E C 1.815 178.364 176.600 -0.086 0.000 0.989 227 E CA 1.385 57.750 56.400 -0.058 0.000 0.800 227 E CB -0.327 29.360 29.700 -0.021 0.000 0.746 227 E HN 0.632 nan 8.360 nan 0.000 0.452 228 I N 1.216 121.750 120.570 -0.060 0.000 2.163 228 I HA -0.310 3.867 4.170 0.012 0.000 0.243 228 I C 2.624 178.633 176.117 -0.179 0.000 1.085 228 I CA 1.170 62.421 61.300 -0.081 0.000 1.347 228 I CB -0.487 37.507 38.000 -0.009 0.000 1.044 228 I HN 0.268 nan 8.210 nan 0.000 0.408 229 A N 0.547 123.115 122.820 -0.421 0.000 1.892 229 A HA -0.282 4.045 4.320 0.012 0.000 0.218 229 A C 2.231 179.616 177.584 -0.331 0.000 1.188 229 A CA 2.172 53.732 52.037 -0.796 0.000 0.631 229 A CB -0.716 17.470 19.000 -1.357 0.000 0.822 229 A HN 0.517 nan 8.150 nan 0.000 0.447 230 E N -0.870 119.173 120.200 -0.260 0.000 2.107 230 E HA -0.178 4.179 4.350 0.012 0.000 0.191 230 E C 2.113 178.640 176.600 -0.121 0.000 0.982 230 E CA 1.228 57.519 56.400 -0.182 0.000 0.809 230 E CB -0.135 29.483 29.700 -0.136 0.000 0.756 230 E HN 0.479 nan 8.360 nan 0.000 0.459 231 K N 0.995 121.340 120.400 -0.091 0.000 2.063 231 K HA -0.141 4.186 4.320 0.012 0.000 0.208 231 K C 2.053 178.648 176.600 -0.009 0.000 1.048 231 K CA 1.329 57.601 56.287 -0.025 0.000 0.928 231 K CB -0.138 32.346 32.500 -0.027 0.000 0.713 231 K HN 0.092 nan 8.250 nan 0.000 0.442 232 M N -0.707 118.827 119.600 -0.109 0.000 2.156 232 M HA -0.082 4.405 4.480 0.012 0.000 0.264 232 M C 1.926 178.039 176.300 -0.311 0.000 1.067 232 M CA 1.711 56.876 55.300 -0.226 0.000 1.131 232 M CB -0.075 32.392 32.600 -0.223 0.000 1.368 232 M HN 0.141 nan 8.290 nan 0.000 0.416 233 A N 0.464 123.148 122.820 -0.227 0.000 1.873 233 A HA -0.230 4.097 4.320 0.012 0.000 0.218 233 A C 2.277 179.846 177.584 -0.024 0.000 1.193 233 A CA 2.753 54.567 52.037 -0.372 0.000 0.629 233 A CB -1.673 16.954 19.000 -0.621 0.000 0.826 233 A HN 0.723 nan 8.150 nan 0.000 0.447 234 T N -3.803 110.750 114.554 -0.001 0.000 2.821 234 T HA -0.126 4.231 4.350 0.012 0.000 0.267 234 T C 1.751 176.538 174.700 0.144 0.000 1.046 234 T CA 1.414 63.552 62.100 0.063 0.000 1.139 234 T CB -0.566 68.310 68.868 0.014 0.000 0.871 234 T HN 0.291 nan 8.240 nan 0.000 0.454 235 F N 1.834 121.798 119.950 0.024 0.000 2.120 235 F HA -0.157 4.377 4.527 0.011 0.000 0.300 235 F C 2.463 178.413 175.800 0.249 0.000 1.095 235 F CA 1.998 60.062 58.000 0.108 0.000 1.249 235 F CB -0.334 38.717 39.000 0.086 0.000 0.995 235 F HN 0.358 nan 8.300 nan 0.000 0.480 236 H N -1.981 117.322 119.070 0.389 0.000 2.491 236 H HA -0.028 4.535 4.556 0.013 0.000 0.290 236 H C 2.228 177.763 175.328 0.346 0.000 1.050 236 H CA 0.333 56.570 56.048 0.314 0.000 1.309 236 H CB -0.314 29.550 29.762 0.169 0.000 1.392 236 H HN 0.377 nan 8.280 nan 0.000 0.554 237 G N -0.148 108.896 108.800 0.406 0.000 2.985 237 G HA2 0.058 4.025 3.960 0.012 0.000 0.209 237 G HA3 0.058 4.025 3.960 0.012 0.000 0.209 237 G C 0.439 175.415 174.900 0.126 0.000 1.165 237 G CA -0.299 44.956 45.100 0.257 0.000 0.776 237 G HN 0.136 nan 8.290 nan 0.000 0.541 238 M N 1.287 120.941 119.600 0.090 0.000 2.233 238 M HA 0.405 4.892 4.480 0.012 0.000 0.350 238 M C 0.469 176.758 176.300 -0.019 0.000 1.176 238 M CA -0.171 55.100 55.300 -0.047 0.000 1.150 238 M CB 1.081 33.551 32.600 -0.215 0.000 1.530 238 M HN 0.085 nan 8.290 nan 0.000 0.459 239 K N 4.254 124.621 120.400 -0.056 0.000 2.227 239 K HA 0.643 4.970 4.320 0.012 0.000 0.280 239 K C -0.854 175.657 176.600 -0.148 0.000 1.041 239 K CA -0.443 55.840 56.287 -0.007 0.000 0.905 239 K CB 0.821 33.309 32.500 -0.021 0.000 1.068 239 K HN 0.627 nan 8.250 nan 0.000 0.470 240 M N 3.304 122.846 119.600 -0.096 0.000 2.530 240 M HA 0.388 4.875 4.480 0.012 0.000 0.307 240 M C -2.199 173.918 176.300 -0.306 0.000 1.161 240 M CA -2.780 52.321 55.300 -0.332 0.000 0.903 240 M CB 2.066 34.305 32.600 -0.602 0.000 1.711 240 M HN 0.405 nan 8.290 nan 0.000 0.451 241 P HA 0.225 nan 4.420 nan 0.000 0.237 241 P C -1.078 175.825 177.300 -0.662 0.000 1.723 241 P CA 0.389 63.139 63.100 -0.583 0.000 0.882 241 P CB -0.612 30.747 31.700 -0.568 0.000 1.810 242 F N -0.859 119.147 119.950 0.093 0.000 2.639 242 F HA 0.358 4.892 4.527 0.011 0.000 0.339 242 F C 1.019 176.872 175.800 0.089 0.000 1.071 242 F CA -1.748 56.333 58.000 0.135 0.000 0.994 242 F CB 0.072 39.215 39.000 0.239 0.000 1.341 242 F HN -0.198 nan 8.300 nan 0.000 0.498 243 N N 1.539 120.424 118.700 0.309 0.000 2.440 243 N HA -0.040 4.707 4.740 0.012 0.000 0.265 243 N C 0.512 176.026 175.510 0.007 0.000 1.239 243 N CA 0.262 53.383 53.050 0.118 0.000 0.909 243 N CB 0.663 39.224 38.487 0.124 0.000 1.066 243 N HN 0.438 nan 8.380 nan 0.000 0.474 244 K N 1.711 121.989 120.400 -0.202 0.000 2.459 244 K HA -0.007 4.320 4.320 0.012 0.000 0.193 244 K C 0.023 176.504 176.600 -0.198 0.000 1.030 244 K CA 0.259 56.266 56.287 -0.468 0.000 1.026 244 K CB 0.176 32.399 32.500 -0.462 0.000 0.809 244 K HN 0.543 nan 8.250 nan 0.000 0.504 245 E N 2.416 122.572 120.200 -0.073 0.000 2.289 245 E HA 0.055 4.412 4.350 0.012 0.000 0.278 245 E C -2.238 174.354 176.600 -0.013 0.000 1.032 245 E CA -2.248 54.134 56.400 -0.030 0.000 0.854 245 E CB 0.898 30.595 29.700 -0.005 0.000 1.046 245 E HN -0.083 nan 8.360 nan 0.000 0.409 246 P HA 0.046 nan 4.420 nan 0.000 0.226 246 P C -0.761 176.504 177.300 -0.059 0.000 1.783 246 P CA 0.089 63.080 63.100 -0.183 0.000 0.980 246 P CB -0.295 31.052 31.700 -0.588 0.000 1.967 247 K N -1.541 118.881 120.400 0.037 0.000 2.361 247 K HA 0.000 4.327 4.320 0.012 0.000 0.194 247 K C 1.621 178.261 176.600 0.066 0.000 1.032 247 K CA -0.331 55.994 56.287 0.064 0.000 1.048 247 K CB -0.407 32.121 32.500 0.047 0.000 0.842 247 K HN 0.114 nan 8.250 nan 0.000 0.526 248 W N 1.917 123.158 121.300 -0.098 0.000 2.333 248 W HA -0.213 4.455 4.660 0.013 0.000 0.316 248 W C 1.670 178.067 176.519 -0.204 0.000 1.215 248 W CA 1.314 58.570 57.345 -0.149 0.000 1.278 248 W CB -0.283 29.069 29.460 -0.179 0.000 1.154 248 W HN 0.131 nan 8.180 nan 0.000 0.486 249 L N -0.053 121.159 121.223 -0.018 0.000 1.955 249 L HA -0.165 4.182 4.340 0.012 0.000 0.213 249 L C 2.288 178.846 176.870 -0.520 0.000 1.072 249 L CA 2.189 56.837 54.840 -0.321 0.000 0.755 249 L CB -1.472 40.573 42.059 -0.024 0.000 0.888 249 L HN 0.034 nan 8.230 nan 0.000 0.432 250 F N -0.552 119.308 119.950 -0.150 0.000 2.416 250 F HA 0.133 4.667 4.527 0.012 0.000 0.296 250 F C 2.335 178.013 175.800 -0.203 0.000 1.099 250 F CA 0.799 58.709 58.000 -0.150 0.000 1.427 250 F CB -1.015 37.947 39.000 -0.062 0.000 1.079 250 F HN 0.184 nan 8.300 nan 0.000 0.536 251 G N -0.345 108.403 108.800 -0.088 0.000 2.446 251 G HA2 -0.237 3.730 3.960 0.012 0.000 0.217 251 G HA3 -0.237 3.730 3.960 0.012 0.000 0.217 251 G C 1.731 176.423 174.900 -0.348 0.000 1.168 251 G CA 1.608 46.607 45.100 -0.168 0.000 0.771 251 G HN 0.264 nan 8.290 nan 0.000 0.551 252 T N 1.193 115.375 114.554 -0.621 0.000 2.746 252 T HA -0.076 4.281 4.350 0.012 0.000 0.267 252 T C 2.507 176.717 174.700 -0.818 0.000 1.039 252 T CA 1.354 62.911 62.100 -0.906 0.000 1.142 252 T CB -0.202 67.813 68.868 -1.420 0.000 0.866 252 T HN 0.166 nan 8.240 nan 0.000 0.444 253 M N 0.621 119.896 119.600 -0.543 0.000 2.175 253 M HA -0.074 4.413 4.480 0.012 0.000 0.264 253 M C 2.362 178.613 176.300 -0.081 0.000 1.063 253 M CA 1.494 56.655 55.300 -0.232 0.000 1.119 253 M CB -0.330 32.152 32.600 -0.197 0.000 1.377 253 M HN 0.304 nan 8.290 nan 0.000 0.415 254 E N 0.058 120.199 120.200 -0.097 0.000 2.072 254 E HA -0.185 4.172 4.350 0.012 0.000 0.191 254 E C 2.038 178.604 176.600 -0.057 0.000 0.985 254 E CA 0.889 57.273 56.400 -0.027 0.000 0.801 254 E CB -0.026 29.666 29.700 -0.015 0.000 0.750 254 E HN 0.315 nan 8.360 nan 0.000 0.452 255 K N 0.264 120.564 120.400 -0.166 0.000 2.032 255 K HA -0.189 4.138 4.320 0.012 0.000 0.209 255 K C 2.007 178.574 176.600 -0.054 0.000 1.048 255 K CA 1.428 57.615 56.287 -0.167 0.000 0.927 255 K CB -0.101 32.211 32.500 -0.314 0.000 0.712 255 K HN 0.149 nan 8.250 nan 0.000 0.441 256 Y N 0.713 120.999 120.300 -0.024 0.000 2.200 256 Y HA -0.171 4.385 4.550 0.012 0.000 0.290 256 Y C 2.154 178.067 175.900 0.021 0.000 1.137 256 Y CA 0.531 58.634 58.100 0.005 0.000 1.163 256 Y CB -0.893 37.582 38.460 0.026 0.000 0.988 256 Y HN 0.071 nan 8.280 nan 0.000 0.518 257 L N 1.195 122.530 121.223 0.185 0.000 2.042 257 L HA -0.181 4.167 4.340 0.012 0.000 0.210 257 L C 2.433 179.356 176.870 0.087 0.000 1.076 257 L CA 2.903 57.827 54.840 0.140 0.000 0.749 257 L CB -1.085 41.065 42.059 0.153 0.000 0.893 257 L HN 0.162 nan 8.230 nan 0.000 0.432 258 K N -0.201 120.237 120.400 0.063 0.000 2.063 258 K HA -0.166 4.162 4.320 0.012 0.000 0.208 258 K C 2.110 178.731 176.600 0.034 0.000 1.048 258 K CA 2.241 58.550 56.287 0.037 0.000 0.928 258 K CB -1.867 30.646 32.500 0.021 0.000 0.713 258 K HN 0.681 nan 8.250 nan 0.000 0.442 259 E N 0.382 120.615 120.200 0.055 0.000 2.046 259 E HA -0.006 4.351 4.350 0.012 0.000 0.190 259 E C 2.386 178.993 176.600 0.012 0.000 0.982 259 E CA 1.312 57.734 56.400 0.036 0.000 0.800 259 E CB -1.028 28.711 29.700 0.065 0.000 0.756 259 E HN 0.345 nan 8.360 nan 0.000 0.449 260 V N 1.102 121.038 119.914 0.037 0.000 2.282 260 V HA -0.292 3.835 4.120 0.012 0.000 0.249 260 V C 2.790 178.878 176.094 -0.010 0.000 1.057 260 V CA 2.062 64.373 62.300 0.018 0.000 1.032 260 V CB -0.549 31.309 31.823 0.058 0.000 0.645 260 V HN 0.569 nan 8.190 nan 0.000 0.447 261 L N -0.344 120.881 121.223 0.003 0.000 2.362 261 L HA -0.147 4.200 4.340 0.012 0.000 0.219 261 L C 2.909 179.761 176.870 -0.029 0.000 1.134 261 L CA 1.469 56.303 54.840 -0.011 0.000 0.807 261 L CB -0.770 41.291 42.059 0.003 0.000 0.927 261 L HN 0.436 nan 8.230 nan 0.000 0.447 262 R N 1.195 121.675 120.500 -0.034 0.000 2.112 262 R HA 0.148 4.495 4.340 0.012 0.000 0.216 262 R C 1.253 177.502 176.300 -0.085 0.000 1.080 262 R CA 0.674 56.747 56.100 -0.046 0.000 0.996 262 R CB -0.929 29.351 30.300 -0.033 0.000 0.902 262 R HN 0.461 nan 8.270 nan 0.000 0.449 263 I N -0.968 119.526 120.570 -0.126 0.000 2.692 263 I HA 0.559 4.736 4.170 0.012 0.000 0.284 263 I C -0.079 175.840 176.117 -0.330 0.000 1.159 263 I CA -0.140 61.017 61.300 -0.239 0.000 1.423 263 I CB 0.831 38.644 38.000 -0.311 0.000 1.380 263 I HN 0.334 nan 8.210 nan 0.000 0.580 264 K N 5.482 125.658 120.400 -0.373 0.000 2.443 264 K HA 0.752 5.079 4.320 0.012 0.000 0.251 264 K C -1.619 174.719 176.600 -0.436 0.000 0.972 264 K CA -0.586 55.499 56.287 -0.335 0.000 0.833 264 K CB 1.716 34.149 32.500 -0.112 0.000 1.317 264 K HN 0.583 nan 8.250 nan 0.000 0.441 265 F N -0.342 119.617 119.950 0.016 0.000 2.594 265 F HA 0.572 5.106 4.527 0.012 0.000 0.335 265 F C 1.865 177.664 175.800 -0.003 0.000 1.058 265 F CA -0.028 57.975 58.000 0.005 0.000 0.981 265 F CB 2.758 41.757 39.000 -0.002 0.000 1.289 265 F HN 0.674 nan 8.300 nan 0.000 0.490 266 T N -3.981 110.712 114.554 0.232 0.000 3.000 266 T HA 0.261 4.618 4.350 0.012 0.000 0.248 266 T C 0.517 175.260 174.700 0.073 0.000 1.034 266 T CA 0.531 62.699 62.100 0.112 0.000 1.060 266 T CB -0.540 68.377 68.868 0.082 0.000 0.983 266 T HN 0.557 nan 8.240 nan 0.000 0.482 267 E N 2.069 122.306 120.200 0.063 0.000 2.290 267 E HA 0.258 4.615 4.350 0.012 0.000 0.277 267 E C 0.861 177.454 176.600 -0.011 0.000 1.035 267 E CA -0.380 56.021 56.400 0.001 0.000 0.873 267 E CB 0.218 29.891 29.700 -0.045 0.000 1.029 267 E HN 0.520 nan 8.360 nan 0.000 0.419 268 E N 1.792 121.981 120.200 -0.019 0.000 2.160 268 E HA -0.193 4.164 4.350 0.012 0.000 0.195 268 E C 2.025 178.596 176.600 -0.049 0.000 0.991 268 E CA 1.642 58.023 56.400 -0.032 0.000 0.810 268 E CB 0.057 29.742 29.700 -0.024 0.000 0.742 268 E HN 0.644 nan 8.360 nan 0.000 0.466 269 S N -0.125 115.544 115.700 -0.052 0.000 2.402 269 S HA -0.108 4.369 4.470 0.012 0.000 0.229 269 S C 1.976 176.533 174.600 -0.072 0.000 1.021 269 S CA 1.003 59.170 58.200 -0.055 0.000 0.974 269 S CB -0.025 63.141 63.200 -0.057 0.000 0.800 269 S HN 0.215 nan 8.310 nan 0.000 0.484 270 R N -0.193 120.239 120.500 -0.114 0.000 2.140 270 R HA 0.337 4.684 4.340 0.012 0.000 0.213 270 R C 2.250 178.541 176.300 -0.015 0.000 1.059 270 R CA 0.926 56.902 56.100 -0.206 0.000 1.000 270 R CB -0.261 29.703 30.300 -0.559 0.000 0.910 270 R HN 0.428 nan 8.270 nan 0.000 0.455 271 I N 1.087 121.666 120.570 0.016 0.000 2.163 271 I HA -0.357 3.820 4.170 0.012 0.000 0.243 271 I C 2.477 178.407 176.117 -0.312 0.000 1.085 271 I CA 1.454 62.695 61.300 -0.099 0.000 1.347 271 I CB -0.168 37.733 38.000 -0.164 0.000 1.044 271 I HN 0.133 nan 8.210 nan 0.000 0.408 272 K N 1.298 121.589 120.400 -0.181 0.000 2.057 272 K HA -0.234 4.093 4.320 0.012 0.000 0.207 272 K C 2.481 179.069 176.600 -0.020 0.000 1.049 272 K CA 1.965 58.185 56.287 -0.111 0.000 0.931 272 K CB -0.094 32.374 32.500 -0.054 0.000 0.714 272 K HN 0.220 nan 8.250 nan 0.000 0.440 273 K N 0.968 121.370 120.400 0.003 0.000 2.057 273 K HA -0.120 4.207 4.320 0.012 0.000 0.207 273 K C 1.958 178.613 176.600 0.091 0.000 1.049 273 K CA 1.543 57.860 56.287 0.049 0.000 0.931 273 K CB -0.983 31.547 32.500 0.050 0.000 0.714 273 K HN 0.236 nan 8.250 nan 0.000 0.440 274 L N 0.566 121.884 121.223 0.158 0.000 2.093 274 L HA -0.076 4.271 4.340 0.012 0.000 0.208 274 L C 2.410 179.398 176.870 0.195 0.000 1.085 274 L CA 1.991 56.968 54.840 0.228 0.000 0.755 274 L CB -0.462 41.821 42.059 0.372 0.000 0.904 274 L HN 0.651 nan 8.230 nan 0.000 0.435 275 H N -0.997 118.079 119.070 0.011 0.000 2.389 275 H HA -0.168 4.395 4.556 0.012 0.000 0.299 275 H C 2.071 177.327 175.328 -0.120 0.000 1.081 275 H CA 1.163 57.184 56.048 -0.044 0.000 1.345 275 H CB 0.235 29.986 29.762 -0.019 0.000 1.393 275 H HN 0.330 nan 8.280 nan 0.000 0.520 276 K N 1.245 121.645 120.400 -0.001 0.000 2.026 276 K HA -0.140 4.187 4.320 0.012 0.000 0.208 276 K C 2.135 178.454 176.600 -0.468 0.000 1.048 276 K CA 0.956 57.136 56.287 -0.177 0.000 0.929 276 K CB -0.025 32.413 32.500 -0.104 0.000 0.713 276 K HN 0.165 nan 8.250 nan 0.000 0.439 277 L N 0.857 121.881 121.223 -0.333 0.000 2.017 277 L HA -0.199 4.148 4.340 0.012 0.000 0.208 277 L C 2.325 178.914 176.870 -0.469 0.000 1.073 277 L CA 1.132 55.699 54.840 -0.455 0.000 0.745 277 L CB -0.342 41.635 42.059 -0.137 0.000 0.894 277 L HN 0.229 nan 8.230 nan 0.000 0.432 278 L N -0.469 120.607 121.223 -0.246 0.000 2.275 278 L HA -0.137 4.210 4.340 0.012 0.000 0.215 278 L C 2.593 179.357 176.870 -0.176 0.000 1.119 278 L CA 1.090 55.829 54.840 -0.169 0.000 0.790 278 L CB -0.542 41.455 42.059 -0.104 0.000 0.919 278 L HN 0.392 nan 8.230 nan 0.000 0.443 279 S N -1.425 114.117 115.700 -0.264 0.000 2.603 279 S HA -0.119 4.358 4.470 0.012 0.000 0.229 279 S C 1.432 175.982 174.600 -0.084 0.000 0.972 279 S CA 0.276 58.366 58.200 -0.184 0.000 0.935 279 S CB -0.396 62.694 63.200 -0.183 0.000 0.769 279 S HN 0.381 nan 8.310 nan 0.000 0.536 280 Y N 1.909 122.174 120.300 -0.058 0.000 2.529 280 Y HA 0.330 4.888 4.550 0.012 0.000 0.290 280 Y C 1.091 177.021 175.900 0.050 0.000 1.177 280 Y CA -1.133 56.958 58.100 -0.014 0.000 1.305 280 Y CB -1.172 37.313 38.460 0.042 0.000 1.047 280 Y HN 0.333 nan 8.280 nan 0.000 0.522 281 N N 0.837 119.618 118.700 0.135 0.000 2.608 281 N HA -0.219 4.528 4.740 0.012 0.000 0.273 281 N C 0.422 176.028 175.510 0.159 0.000 1.133 281 N CA 0.306 53.422 53.050 0.109 0.000 0.726 281 N CB -1.042 37.507 38.487 0.103 0.000 0.890 281 N HN 0.441 nan 8.380 nan 0.000 0.548 282 L N 0.898 122.195 121.223 0.123 0.000 2.079 282 L HA -0.113 4.234 4.340 0.012 0.000 0.210 282 L C -0.517 176.516 176.870 0.272 0.000 1.081 282 L CA 1.476 56.429 54.840 0.188 0.000 0.752 282 L CB -1.137 40.943 42.059 0.035 0.000 0.896 282 L HN 0.369 nan 8.230 nan 0.000 0.433 283 P HA -0.164 nan 4.420 nan 0.000 0.216 283 P C 1.770 179.134 177.300 0.106 0.000 1.153 283 P CA 0.946 64.125 63.100 0.133 0.000 0.844 283 P CB 0.061 31.810 31.700 0.081 0.000 0.787 284 L N 0.524 121.807 121.223 0.100 0.000 1.994 284 L HA -0.164 4.183 4.340 0.012 0.000 0.208 284 L C 2.265 179.191 176.870 0.093 0.000 1.071 284 L CA 2.111 57.000 54.840 0.082 0.000 0.745 284 L CB -1.513 40.596 42.059 0.084 0.000 0.892 284 L HN -0.191 nan 8.230 nan 0.000 0.431 285 E N -0.367 119.930 120.200 0.161 0.000 2.147 285 E HA -0.276 4.081 4.350 0.012 0.000 0.199 285 E C 2.077 178.644 176.600 -0.054 0.000 1.005 285 E CA 1.773 58.280 56.400 0.178 0.000 0.810 285 E CB -0.654 29.270 29.700 0.374 0.000 0.736 285 E HN 0.476 nan 8.360 nan 0.000 0.460 286 L N 0.703 121.875 121.223 -0.086 0.000 2.083 286 L HA -0.128 4.219 4.340 0.012 0.000 0.209 286 L C 1.825 178.639 176.870 -0.094 0.000 1.083 286 L CA 1.818 56.483 54.840 -0.290 0.000 0.752 286 L CB -0.325 41.721 42.059 -0.022 0.000 0.899 286 L HN 0.044 nan 8.230 nan 0.000 0.433 287 E N -0.274 119.901 120.200 -0.042 0.000 2.152 287 E HA -0.138 4.219 4.350 0.012 0.000 0.192 287 E C 1.959 178.517 176.600 -0.070 0.000 0.983 287 E CA 1.173 57.535 56.400 -0.063 0.000 0.818 287 E CB -0.488 29.190 29.700 -0.036 0.000 0.758 287 E HN 0.699 nan 8.360 nan 0.000 0.467 288 N N 0.757 119.438 118.700 -0.031 0.000 2.069 288 N HA -0.170 4.577 4.740 0.012 0.000 0.191 288 N C 1.857 177.345 175.510 -0.038 0.000 1.031 288 N CA 0.625 53.664 53.050 -0.017 0.000 0.852 288 N CB -0.124 38.386 38.487 0.038 0.000 1.018 288 N HN -0.014 nan 8.380 nan 0.000 0.423 289 L N 1.811 123.010 121.223 -0.039 0.000 2.083 289 L HA -0.107 4.241 4.340 0.012 0.000 0.209 289 L C 2.287 179.157 176.870 -0.000 0.000 1.083 289 L CA 1.499 56.333 54.840 -0.010 0.000 0.752 289 L CB -0.426 41.586 42.059 -0.077 0.000 0.899 289 L HN 0.064 nan 8.230 nan 0.000 0.433 290 R N -1.361 119.063 120.500 -0.127 0.000 2.075 290 R HA -0.124 4.223 4.340 0.012 0.000 0.232 290 R C 2.268 178.365 176.300 -0.339 0.000 1.126 290 R CA 1.513 57.293 56.100 -0.534 0.000 0.963 290 R CB -0.140 29.758 30.300 -0.670 0.000 0.858 290 R HN 0.400 nan 8.270 nan 0.000 0.435 291 S N 1.241 116.819 115.700 -0.203 0.000 2.353 291 S HA -0.181 4.296 4.470 0.012 0.000 0.222 291 S C 1.777 176.297 174.600 -0.133 0.000 1.035 291 S CA 1.348 59.461 58.200 -0.145 0.000 1.025 291 S CB -0.376 62.767 63.200 -0.095 0.000 0.902 291 S HN 0.297 nan 8.310 nan 0.000 0.440 292 L N 1.640 122.790 121.223 -0.122 0.000 2.012 292 L HA -0.056 4.291 4.340 0.012 0.000 0.210 292 L C 1.978 178.732 176.870 -0.194 0.000 1.073 292 L CA 1.759 56.521 54.840 -0.129 0.000 0.748 292 L CB -0.465 41.525 42.059 -0.115 0.000 0.891 292 L HN 0.286 nan 8.230 nan 0.000 0.431 293 L N -1.066 120.005 121.223 -0.252 0.000 2.131 293 L HA -0.072 4.275 4.340 0.012 0.000 0.206 293 L C 2.399 179.090 176.870 -0.298 0.000 1.087 293 L CA 0.834 55.415 54.840 -0.432 0.000 0.767 293 L CB -0.556 41.221 42.059 -0.471 0.000 0.917 293 L HN 0.318 nan 8.230 nan 0.000 0.441 294 E N 0.030 120.096 120.200 -0.223 0.000 2.409 294 E HA -0.129 4.228 4.350 0.012 0.000 0.198 294 E C 1.752 178.304 176.600 -0.081 0.000 1.024 294 E CA 1.223 57.535 56.400 -0.146 0.000 0.861 294 E CB 0.088 29.696 29.700 -0.153 0.000 0.788 294 E HN 0.468 nan 8.360 nan 0.000 0.521 295 S N -0.439 115.209 115.700 -0.086 0.000 2.557 295 S HA 0.077 4.554 4.470 0.012 0.000 0.223 295 S C 0.575 175.164 174.600 -0.019 0.000 0.969 295 S CA -0.462 57.712 58.200 -0.043 0.000 0.927 295 S CB 0.554 63.725 63.200 -0.047 0.000 0.806 295 S HN -0.145 nan 8.310 nan 0.000 0.489 296 T N 5.196 119.739 114.554 -0.019 0.000 2.781 296 T HA 0.459 4.816 4.350 0.012 0.000 0.305 296 T C -2.855 171.923 174.700 0.131 0.000 1.001 296 T CA -1.303 60.832 62.100 0.058 0.000 0.950 296 T CB 1.106 70.010 68.868 0.059 0.000 0.955 296 T HN 0.139 nan 8.240 nan 0.000 0.471 297 P HA 0.305 nan 4.420 nan 0.000 0.267 297 P C -0.595 176.778 177.300 0.122 0.000 1.205 297 P CA -0.058 63.110 63.100 0.112 0.000 0.765 297 P CB 0.523 32.279 31.700 0.095 0.000 0.828 298 S N 3.188 118.953 115.700 0.108 0.000 2.584 298 S HA 0.386 4.863 4.470 0.012 0.000 0.282 298 S C -2.979 171.691 174.600 0.117 0.000 1.138 298 S CA -1.164 57.054 58.200 0.030 0.000 0.987 298 S CB 0.693 63.757 63.200 -0.227 0.000 1.137 298 S HN 0.153 nan 8.310 nan 0.000 0.457 299 P HA 0.192 nan 4.420 nan 0.000 0.269 299 P C -0.561 176.806 177.300 0.112 0.000 1.209 299 P CA -0.322 62.865 63.100 0.145 0.000 0.776 299 P CB 0.472 32.290 31.700 0.196 0.000 0.876 300 V N 3.667 123.655 119.914 0.123 0.000 2.432 300 V HA 0.273 4.400 4.120 0.012 0.000 0.271 300 V C 0.846 177.049 176.094 0.181 0.000 1.046 300 V CA -0.088 62.259 62.300 0.078 0.000 0.945 300 V CB 0.751 32.599 31.823 0.042 0.000 0.992 300 V HN 0.511 nan 8.190 nan 0.000 0.471 301 V N 2.435 122.423 119.914 0.123 0.000 3.130 301 V HA 0.645 4.772 4.120 0.012 0.000 0.310 301 V C -0.757 175.310 176.094 -0.046 0.000 1.158 301 V CA -1.183 61.203 62.300 0.142 0.000 1.029 301 V CB 2.027 33.815 31.823 -0.059 0.000 1.057 301 V HN 0.534 nan 8.190 nan 0.000 0.436 302 F N 2.546 122.285 119.950 -0.352 0.000 2.502 302 F HA 0.610 5.144 4.527 0.011 0.000 0.371 302 F C 0.161 175.919 175.800 -0.069 0.000 1.083 302 F CA -0.247 57.385 58.000 -0.614 0.000 1.174 302 F CB -0.150 38.415 39.000 -0.724 0.000 1.096 302 F HN 0.716 nan 8.300 nan 0.000 0.545 303 C N 6.373 125.195 119.300 -0.796 0.000 2.376 303 C HA 0.212 4.679 4.460 0.012 0.000 0.335 303 C C 0.102 174.720 174.990 -0.620 0.000 1.229 303 C CA -0.800 57.941 59.018 -0.461 0.000 1.867 303 C CB 0.685 28.196 27.740 -0.381 0.000 2.319 303 C HN 0.699 nan 8.230 nan 0.000 0.515 304 H N 3.805 122.646 119.070 -0.382 0.000 3.160 304 H HA 0.067 4.630 4.556 0.012 0.000 0.257 304 H C 0.249 175.462 175.328 -0.192 0.000 1.140 304 H CA 0.720 56.500 56.048 -0.446 0.000 1.492 304 H CB 0.275 29.703 29.762 -0.557 0.000 1.529 304 H HN 0.628 nan 8.280 nan 0.000 0.490 305 N N 3.974 122.587 118.700 -0.146 0.000 2.279 305 N HA -0.025 4.722 4.740 0.012 0.000 0.226 305 N C -0.298 175.449 175.510 0.395 0.000 1.126 305 N CA 0.198 53.296 53.050 0.081 0.000 0.846 305 N CB 0.568 38.792 38.487 -0.437 0.000 1.050 305 N HN 0.591 nan 8.380 nan 0.000 0.502 306 D N 0.160 120.786 120.400 0.377 0.000 3.118 306 D HA 0.009 4.656 4.640 0.012 0.000 0.352 306 D C -0.883 175.530 176.300 0.188 0.000 1.498 306 D CA -0.406 53.742 54.000 0.246 0.000 0.759 306 D CB -0.602 40.300 40.800 0.170 0.000 1.251 306 D HN -0.022 nan 8.370 nan 0.000 0.504 307 C N 2.147 121.508 119.300 0.102 0.000 2.551 307 C HA 0.404 4.871 4.460 0.012 0.000 0.378 307 C C 0.156 175.168 174.990 0.036 0.000 1.101 307 C CA -0.055 58.852 59.018 -0.187 0.000 1.360 307 C CB -1.658 25.933 27.740 -0.249 0.000 1.895 307 C HN 0.382 nan 8.230 nan 0.000 0.540 308 Q N 3.129 122.911 119.800 -0.030 0.000 2.399 308 Q HA 0.286 4.633 4.340 0.012 0.000 0.276 308 Q C 0.792 176.804 176.000 0.018 0.000 1.098 308 Q CA -0.343 55.477 55.803 0.029 0.000 0.827 308 Q CB 1.340 30.058 28.738 -0.034 0.000 1.386 308 Q HN 0.744 nan 8.270 nan 0.000 0.443 309 E N 1.437 121.664 120.200 0.045 0.000 2.086 309 E HA -0.213 4.144 4.350 0.012 0.000 0.200 309 E C 1.500 178.100 176.600 -0.001 0.000 1.012 309 E CA 1.912 58.322 56.400 0.018 0.000 0.812 309 E CB -0.504 29.202 29.700 0.011 0.000 0.743 309 E HN 0.868 nan 8.360 nan 0.000 0.453 310 G N 0.328 109.134 108.800 0.010 0.000 2.559 310 G HA2 -0.197 3.770 3.960 0.012 0.000 0.216 310 G HA3 -0.197 3.770 3.960 0.012 0.000 0.216 310 G C 0.988 175.853 174.900 -0.059 0.000 1.126 310 G CA 0.510 45.598 45.100 -0.021 0.000 0.778 310 G HN 0.092 nan 8.290 nan 0.000 0.543 311 N N -0.024 118.631 118.700 -0.075 0.000 2.234 311 N HA 0.257 5.005 4.740 0.012 0.000 0.227 311 N C -0.374 175.055 175.510 -0.135 0.000 1.151 311 N CA 0.009 52.994 53.050 -0.108 0.000 0.865 311 N CB 0.963 39.388 38.487 -0.103 0.000 1.066 311 N HN 0.253 nan 8.380 nan 0.000 0.515 312 I N 1.087 121.602 120.570 -0.092 0.000 2.466 312 I HA 0.315 4.492 4.170 0.012 0.000 0.289 312 I C -0.594 175.493 176.117 -0.051 0.000 1.026 312 I CA -0.587 60.667 61.300 -0.077 0.000 1.078 312 I CB 2.326 40.288 38.000 -0.063 0.000 1.249 312 I HN -0.326 nan 8.210 nan 0.000 0.429 313 L N 6.150 127.346 121.223 -0.045 0.000 2.282 313 L HA 0.426 4.773 4.340 0.012 0.000 0.288 313 L C -0.529 176.322 176.870 -0.032 0.000 1.033 313 L CA -0.846 53.968 54.840 -0.043 0.000 0.807 313 L CB 1.762 43.790 42.059 -0.051 0.000 1.209 313 L HN 0.425 nan 8.230 nan 0.000 0.423 314 L N 5.244 126.449 121.223 -0.030 0.000 2.283 314 L HA 0.313 4.660 4.340 0.012 0.000 0.287 314 L C -0.296 176.560 176.870 -0.023 0.000 1.073 314 L CA 0.170 54.997 54.840 -0.022 0.000 0.822 314 L CB 0.505 42.554 42.059 -0.018 0.000 1.186 314 L HN 0.404 nan 8.230 nan 0.000 0.436 315 L N 5.359 126.571 121.223 -0.019 0.000 2.319 315 L HA 0.262 4.609 4.340 0.012 0.000 0.280 315 L C 0.558 177.423 176.870 -0.009 0.000 1.099 315 L CA -0.404 54.425 54.840 -0.018 0.000 0.828 315 L CB 0.567 42.619 42.059 -0.012 0.000 1.150 315 L HN 0.644 nan 8.230 nan 0.000 0.442 316 E N 2.445 122.641 120.200 -0.006 0.000 2.338 316 E HA 0.454 4.811 4.350 0.012 0.000 0.272 316 E C 0.864 177.470 176.600 0.011 0.000 1.029 316 E CA 0.080 56.483 56.400 0.006 0.000 0.872 316 E CB 1.197 30.907 29.700 0.015 0.000 1.015 316 E HN 0.768 nan 8.360 nan 0.000 0.417 317 G N 4.204 113.011 108.800 0.011 0.000 3.079 317 G HA2 -0.364 3.604 3.960 0.012 0.000 0.214 317 G HA3 -0.364 3.604 3.960 0.012 0.000 0.214 317 G C 1.051 175.956 174.900 0.008 0.000 1.335 317 G CA 0.092 45.200 45.100 0.012 0.000 0.822 317 G HN 0.545 nan 8.290 nan 0.000 0.545 318 R N 2.316 122.820 120.500 0.006 0.000 2.343 318 R HA 0.377 4.724 4.340 0.012 0.000 0.202 318 R C 1.727 178.028 176.300 0.002 0.000 1.023 318 R CA 0.983 57.085 56.100 0.004 0.000 1.084 318 R CB -0.334 29.967 30.300 0.002 0.000 0.956 318 R HN 0.690 nan 8.270 nan 0.000 0.478 319 E N 1.311 121.513 120.200 0.003 0.000 2.651 319 E HA -0.030 4.327 4.350 0.012 0.000 0.236 319 E C -0.186 176.416 176.600 0.002 0.000 1.422 319 E CA 0.201 56.602 56.400 0.001 0.000 1.534 319 E CB -0.625 29.076 29.700 0.002 0.000 1.381 319 E HN 0.238 nan 8.360 nan 0.000 0.435 320 N N -1.384 117.317 118.700 0.002 0.000 3.621 320 N HA 0.492 5.239 4.740 0.012 0.000 0.345 320 N C -0.542 174.970 175.510 0.003 0.000 1.646 320 N CA 0.233 53.285 53.050 0.003 0.000 0.731 320 N CB 1.146 39.636 38.487 0.004 0.000 2.435 320 N HN 0.206 nan 8.380 nan 0.000 0.613 324 Q N 0.403 120.198 119.800 -0.007 0.000 2.460 324 Q HA -0.262 4.085 4.340 0.012 0.000 0.248 324 Q C 0.439 176.437 176.000 -0.002 0.000 0.847 324 Q CA 2.594 58.394 55.803 -0.005 0.000 1.214 324 Q CB -2.530 26.206 28.738 -0.004 0.000 1.523 324 Q HN 0.644 nan 8.270 nan 0.000 0.602 325 K N -0.998 119.400 120.400 -0.003 0.000 2.243 325 K HA 0.347 4.675 4.320 0.012 0.000 0.201 325 K C 0.952 177.549 176.600 -0.005 0.000 1.051 325 K CA 0.946 57.231 56.287 -0.003 0.000 0.970 325 K CB 0.268 32.766 32.500 -0.003 0.000 0.755 325 K HN 0.694 nan 8.250 nan 0.000 0.465 326 L N 0.483 121.704 121.223 -0.004 0.000 2.322 326 L HA 0.508 4.856 4.340 0.012 0.000 0.269 326 L C -0.474 176.399 176.870 0.005 0.000 1.012 326 L CA -0.829 54.008 54.840 -0.006 0.000 0.815 326 L CB 1.749 43.801 42.059 -0.011 0.000 1.295 326 L HN -0.023 nan 8.230 nan 0.000 0.438 327 M N 2.411 122.015 119.600 0.006 0.000 2.327 327 M HA 0.458 4.945 4.480 0.012 0.000 0.298 327 M C -1.576 174.744 176.300 0.034 0.000 1.065 327 M CA -0.581 54.741 55.300 0.037 0.000 0.916 327 M CB 1.900 34.523 32.600 0.038 0.000 1.630 327 M HN 0.444 nan 8.290 nan 0.000 0.442 328 L N 6.429 127.710 121.223 0.095 0.000 2.331 328 L HA 0.511 4.858 4.340 0.012 0.000 0.278 328 L C -0.187 176.760 176.870 0.128 0.000 1.106 328 L CA -0.352 54.529 54.840 0.070 0.000 0.824 328 L CB 0.698 42.847 42.059 0.150 0.000 1.142 328 L HN 0.742 nan 8.230 nan 0.000 0.443 329 I N -1.381 119.085 120.570 -0.173 0.000 3.322 329 I HA 0.553 4.731 4.170 0.012 0.000 0.313 329 I C -0.998 174.696 176.117 -0.704 0.000 1.129 329 I CA -0.887 60.141 61.300 -0.452 0.000 0.963 329 I CB 2.073 39.990 38.000 -0.138 0.000 1.273 329 I HN 0.419 nan 8.210 nan 0.000 0.473 330 D N 1.591 121.596 120.400 -0.657 0.000 3.187 330 D HA -0.187 4.460 4.640 0.012 0.000 0.244 330 D C -0.656 175.395 176.300 -0.414 0.000 1.114 330 D CA 0.910 54.704 54.000 -0.344 0.000 0.920 330 D CB -0.981 39.745 40.800 -0.124 0.000 0.970 330 D HN 0.544 nan 8.370 nan 0.000 0.418 331 F N 0.384 120.389 119.950 0.091 0.000 2.898 331 F HA 0.130 4.663 4.527 0.010 0.000 0.290 331 F C 1.884 177.646 175.800 -0.062 0.000 1.195 331 F CA -0.491 57.471 58.000 -0.062 0.000 1.387 331 F CB 0.300 39.400 39.000 0.167 0.000 0.976 331 F HN -0.103 nan 8.300 nan 0.000 0.510 332 E N -0.239 119.959 120.200 -0.003 0.000 2.106 332 E HA -0.189 4.168 4.350 0.012 0.000 0.192 332 E C 1.145 177.594 176.600 -0.252 0.000 0.984 332 E CA 1.481 57.796 56.400 -0.143 0.000 0.806 332 E CB -0.393 29.137 29.700 -0.282 0.000 0.750 332 E HN 0.547 nan 8.360 nan 0.000 0.458 333 Y N 1.067 121.362 120.300 -0.008 0.000 2.457 333 Y HA 0.180 4.737 4.550 0.011 0.000 0.263 333 Y C 0.873 176.546 175.900 -0.379 0.000 1.164 333 Y CA -0.240 57.854 58.100 -0.011 0.000 1.274 333 Y CB 0.275 38.847 38.460 0.187 0.000 1.097 333 Y HN -0.223 nan 8.280 nan 0.000 0.523 334 S N 0.926 116.478 115.700 -0.246 0.000 2.566 334 S HA 0.339 4.817 4.470 0.012 0.000 0.280 334 S C 0.344 174.604 174.600 -0.566 0.000 1.343 334 S CA 0.355 58.279 58.200 -0.461 0.000 1.036 334 S CB 0.557 63.642 63.200 -0.191 0.000 0.866 334 S HN 0.444 nan 8.310 nan 0.000 0.526 335 S N 0.450 115.689 115.700 -0.768 0.000 2.707 335 S HA 0.304 4.781 4.470 0.012 0.000 0.270 335 S C -1.583 172.742 174.600 -0.458 0.000 1.031 335 S CA -1.041 56.896 58.200 -0.438 0.000 0.866 335 S CB -0.208 62.731 63.200 -0.435 0.000 1.114 335 S HN 0.443 nan 8.310 nan 0.000 0.465 336 Y N 2.053 122.338 120.300 -0.024 0.000 2.610 336 Y HA 0.601 5.159 4.550 0.012 0.000 0.332 336 Y C 1.041 176.836 175.900 -0.175 0.000 1.201 336 Y CA 1.398 59.481 58.100 -0.029 0.000 1.465 336 Y CB 0.570 39.081 38.460 0.085 0.000 1.283 336 Y HN 0.924 nan 8.280 nan 0.000 0.563 337 N N 0.510 119.144 118.700 -0.110 0.000 3.116 337 N HA 0.213 4.960 4.740 0.012 0.000 0.244 337 N C -2.042 173.299 175.510 -0.282 0.000 1.485 337 N CA -1.059 51.841 53.050 -0.249 0.000 0.884 337 N CB 0.523 38.843 38.487 -0.278 0.000 1.415 337 N HN 0.274 nan 8.380 nan 0.000 0.524 338 Y N 1.670 121.927 120.300 -0.073 0.000 2.465 338 Y HA 0.209 4.766 4.550 0.012 0.000 0.331 338 Y C 2.029 177.722 175.900 -0.344 0.000 1.102 338 Y CA 0.009 57.970 58.100 -0.232 0.000 1.358 338 Y CB 0.637 38.843 38.460 -0.423 0.000 1.213 338 Y HN 0.516 nan 8.280 nan 0.000 0.525 339 R N 2.055 122.413 120.500 -0.237 0.000 2.119 339 R HA -0.206 4.141 4.340 0.012 0.000 0.246 339 R C 2.100 178.202 176.300 -0.329 0.000 1.146 339 R CA 1.869 57.746 56.100 -0.371 0.000 0.962 339 R CB -0.811 29.269 30.300 -0.366 0.000 0.863 339 R HN 1.034 nan 8.270 nan 0.000 0.442 340 G N 0.316 108.830 108.800 -0.477 0.000 2.503 340 G HA2 -0.345 3.622 3.960 0.012 0.000 0.221 340 G HA3 -0.345 3.622 3.960 0.012 0.000 0.221 340 G C 1.260 176.013 174.900 -0.245 0.000 1.131 340 G CA 0.871 45.676 45.100 -0.492 0.000 0.756 340 G HN 0.470 nan 8.290 nan 0.000 0.572 341 F N 1.432 121.192 119.950 -0.317 0.000 2.113 341 F HA -0.033 4.501 4.527 0.012 0.000 0.297 341 F C 2.269 178.035 175.800 -0.058 0.000 1.103 341 F CA 1.794 59.790 58.000 -0.007 0.000 1.248 341 F CB -0.103 38.968 39.000 0.118 0.000 0.999 341 F HN 0.111 nan 8.300 nan 0.000 0.475 342 D N 0.465 120.885 120.400 0.033 0.000 2.149 342 D HA -0.178 4.470 4.640 0.012 0.000 0.198 342 D C 2.228 178.412 176.300 -0.193 0.000 0.990 342 D CA 1.628 55.617 54.000 -0.017 0.000 0.839 342 D CB -0.171 40.713 40.800 0.139 0.000 0.948 342 D HN 0.408 nan 8.370 nan 0.000 0.460 343 I N -0.301 120.076 120.570 -0.322 0.000 2.339 343 I HA -0.017 4.160 4.170 0.012 0.000 0.245 343 I C 2.576 178.194 176.117 -0.832 0.000 1.096 343 I CA 0.851 61.774 61.300 -0.627 0.000 1.408 343 I CB -0.586 36.972 38.000 -0.736 0.000 1.092 343 I HN -0.009 nan 8.210 nan 0.000 0.423 344 G N 1.218 109.680 108.800 -0.563 0.000 2.469 344 G HA2 -0.385 3.582 3.960 0.012 0.000 0.219 344 G HA3 -0.385 3.582 3.960 0.012 0.000 0.219 344 G C 1.377 176.095 174.900 -0.304 0.000 1.150 344 G CA 1.649 46.535 45.100 -0.357 0.000 0.763 344 G HN 0.394 nan 8.290 nan 0.000 0.561 345 N N -0.234 118.203 118.700 -0.438 0.000 2.120 345 N HA -0.157 4.590 4.740 0.012 0.000 0.188 345 N C 1.971 177.410 175.510 -0.118 0.000 1.024 345 N CA 1.715 54.561 53.050 -0.339 0.000 0.852 345 N CB -0.368 37.824 38.487 -0.491 0.000 1.003 345 N HN 0.500 nan 8.380 nan 0.000 0.424 346 H N -0.702 118.223 119.070 -0.242 0.000 2.321 346 H HA -0.083 4.480 4.556 0.012 0.000 0.300 346 H C 1.387 176.751 175.328 0.061 0.000 1.087 346 H CA 1.996 57.975 56.048 -0.115 0.000 1.319 346 H CB -0.434 29.199 29.762 -0.215 0.000 1.379 346 H HN 0.176 nan 8.280 nan 0.000 0.501 347 F N 0.317 120.023 119.950 -0.407 0.000 2.120 347 F HA -0.252 4.282 4.527 0.011 0.000 0.300 347 F C 2.941 178.523 175.800 -0.364 0.000 1.095 347 F CA 0.983 58.541 58.000 -0.737 0.000 1.249 347 F CB -1.476 37.016 39.000 -0.847 0.000 0.995 347 F HN 0.320 nan 8.300 nan 0.000 0.480 348 C N -0.117 119.289 119.300 0.177 0.000 2.411 348 C HA -0.148 4.319 4.460 0.012 0.000 0.279 348 C C 2.517 177.694 174.990 0.312 0.000 1.288 348 C CA 0.631 59.836 59.018 0.311 0.000 1.764 348 C CB -0.893 26.941 27.740 0.156 0.000 1.974 348 C HN 0.360 nan 8.230 nan 0.000 0.498 349 E N -0.300 120.030 120.200 0.217 0.000 2.409 349 E HA -0.138 4.219 4.350 0.012 0.000 0.198 349 E C 1.598 178.308 176.600 0.182 0.000 1.024 349 E CA 0.760 57.292 56.400 0.220 0.000 0.861 349 E CB -0.220 29.538 29.700 0.097 0.000 0.788 349 E HN 0.807 nan 8.360 nan 0.000 0.521 350 W N 0.320 121.524 121.300 -0.159 0.000 2.465 350 W HA -0.016 4.651 4.660 0.013 0.000 0.268 350 W C 2.008 178.417 176.519 -0.184 0.000 1.242 350 W CA 0.722 57.960 57.345 -0.178 0.000 1.248 350 W CB -0.471 28.858 29.460 -0.219 0.000 1.118 350 W HN 0.086 nan 8.180 nan 0.000 0.587 351 M N -2.030 117.549 119.600 -0.035 0.000 2.541 351 M HA 0.069 4.556 4.480 0.012 0.000 0.252 351 M C -0.652 175.296 176.300 -0.587 0.000 1.125 351 M CA 0.770 55.849 55.300 -0.369 0.000 1.091 351 M CB -0.151 32.093 32.600 -0.594 0.000 1.420 351 M HN -0.280 nan 8.290 nan 0.000 0.486 352 Y N 0.001 120.281 120.300 -0.033 0.000 2.376 352 Y HA 0.457 5.014 4.550 0.011 0.000 0.340 352 Y C -0.654 174.981 175.900 -0.442 0.000 0.965 352 Y CA -1.967 56.014 58.100 -0.199 0.000 1.078 352 Y CB 1.066 39.391 38.460 -0.226 0.000 1.193 352 Y HN -0.138 nan 8.280 nan 0.000 0.452 353 D N 1.800 122.060 120.400 -0.233 0.000 2.481 353 D HA 0.231 4.878 4.640 0.012 0.000 0.246 353 D C -0.912 175.322 176.300 -0.110 0.000 1.109 353 D CA -0.624 53.261 54.000 -0.192 0.000 0.845 353 D CB 0.758 41.522 40.800 -0.060 0.000 1.160 353 D HN 0.459 nan 8.370 nan 0.000 0.534 354 Y N 1.298 121.722 120.300 0.206 0.000 2.493 354 Y HA 0.105 4.661 4.550 0.011 0.000 0.275 354 Y C 2.048 178.081 175.900 0.221 0.000 1.183 354 Y CA -0.064 58.182 58.100 0.243 0.000 1.258 354 Y CB 0.239 38.747 38.460 0.081 0.000 1.108 354 Y HN 0.362 nan 8.280 nan 0.000 0.521 355 S N -2.052 113.817 115.700 0.281 0.000 2.556 355 S HA 0.034 4.511 4.470 0.012 0.000 0.216 355 S C 0.249 174.999 174.600 0.249 0.000 0.970 355 S CA -0.373 57.959 58.200 0.220 0.000 0.912 355 S CB -0.608 62.677 63.200 0.142 0.000 0.790 355 S HN 0.273 nan 8.310 nan 0.000 0.504 356 Y N 3.825 124.204 120.300 0.132 0.000 2.712 356 Y HA 0.149 4.705 4.550 0.011 0.000 0.333 356 Y C 1.092 177.069 175.900 0.128 0.000 1.225 356 Y CA -0.333 57.808 58.100 0.068 0.000 1.499 356 Y CB 0.611 39.059 38.460 -0.019 0.000 1.288 356 Y HN 0.297 nan 8.280 nan 0.000 0.575 357 E N 2.353 122.308 120.200 -0.408 0.000 2.190 357 E HA 0.084 4.441 4.350 0.012 0.000 0.191 357 E C -0.145 176.269 176.600 -0.309 0.000 0.978 357 E CA 0.645 56.924 56.400 -0.201 0.000 0.839 357 E CB 0.095 29.700 29.700 -0.157 0.000 0.787 357 E HN 0.440 nan 8.360 nan 0.000 0.473 358 K N 0.229 120.069 120.400 -0.933 0.000 2.106 358 K HA 0.227 4.554 4.320 0.012 0.000 0.246 358 K C -0.767 175.073 176.600 -1.267 0.000 0.987 358 K CA -1.056 54.730 56.287 -0.835 0.000 0.904 358 K CB 0.667 32.793 32.500 -0.624 0.000 1.071 358 K HN -0.065 nan 8.250 nan 0.000 0.453 359 Y N 2.905 122.451 120.300 -1.258 0.000 2.712 359 Y HA -0.025 4.532 4.550 0.012 0.000 0.333 359 Y C -1.468 174.102 175.900 -0.550 0.000 1.225 359 Y CA -0.913 56.505 58.100 -1.137 0.000 1.499 359 Y CB 0.669 38.821 38.460 -0.515 0.000 1.288 359 Y HN 0.443 nan 8.280 nan 0.000 0.575 360 P HA 0.087 nan 4.420 nan 0.000 0.257 360 P C -0.584 176.259 177.300 -0.762 0.000 1.325 360 P CA 0.262 62.473 63.100 -1.481 0.000 0.850 360 P CB -0.228 30.834 31.700 -1.064 0.000 1.324 361 F N -2.431 117.350 119.950 -0.281 0.000 2.926 361 F HA -0.208 4.326 4.527 0.012 0.000 0.288 361 F C 0.229 176.194 175.800 0.275 0.000 0.756 361 F CA 0.511 58.508 58.000 -0.005 0.000 1.292 361 F CB -2.926 36.087 39.000 0.021 0.000 1.482 361 F HN 0.108 nan 8.300 nan 0.000 0.400 362 F N -1.877 118.173 119.950 0.167 0.000 2.713 362 F HA 0.855 5.389 4.527 0.011 0.000 0.311 362 F C -0.771 175.030 175.800 0.001 0.000 1.141 362 F CA -1.976 56.135 58.000 0.186 0.000 0.939 362 F CB 1.520 40.687 39.000 0.277 0.000 1.325 362 F HN -0.166 nan 8.300 nan 0.000 0.453 363 R N 1.352 121.882 120.500 0.050 0.000 2.628 363 R HA 0.827 5.174 4.340 0.012 0.000 0.288 363 R C -1.440 174.979 176.300 0.197 0.000 0.980 363 R CA -1.173 54.842 56.100 -0.142 0.000 0.891 363 R CB 2.248 32.362 30.300 -0.309 0.000 1.188 363 R HN 0.980 nan 8.270 nan 0.000 0.450 364 A N 2.383 125.317 122.820 0.191 0.000 2.303 364 A HA 0.465 4.792 4.320 0.012 0.000 0.320 364 A C -0.834 176.711 177.584 -0.066 0.000 1.192 364 A CA -0.576 51.554 52.037 0.156 0.000 0.821 364 A CB 0.790 20.037 19.000 0.411 0.000 1.188 364 A HN 0.597 nan 8.150 nan 0.000 0.492 365 N N 2.885 121.475 118.700 -0.185 0.000 2.664 365 N HA 0.232 4.979 4.740 0.012 0.000 0.257 365 N C 0.229 175.640 175.510 -0.165 0.000 1.108 365 N CA -0.455 52.506 53.050 -0.148 0.000 0.822 365 N CB 0.774 39.193 38.487 -0.115 0.000 1.199 365 N HN 0.566 nan 8.380 nan 0.000 0.529 366 I N 2.172 122.636 120.570 -0.177 0.000 2.423 366 I HA -0.250 3.927 4.170 0.012 0.000 0.254 366 I C 2.335 178.385 176.117 -0.113 0.000 1.151 366 I CA 1.331 62.508 61.300 -0.206 0.000 1.421 366 I CB 0.238 38.027 38.000 -0.351 0.000 1.079 366 I HN 0.572 nan 8.210 nan 0.000 0.431 367 R N 0.159 120.613 120.500 -0.077 0.000 2.310 367 R HA 0.076 4.423 4.340 0.012 0.000 0.202 367 R C 1.605 177.914 176.300 0.015 0.000 0.933 367 R CA 0.453 56.539 56.100 -0.023 0.000 1.054 367 R CB -0.711 29.573 30.300 -0.027 0.000 0.985 367 R HN 0.193 nan 8.270 nan 0.000 0.489 368 K N -0.799 119.614 120.400 0.021 0.000 2.367 368 K HA 0.096 4.423 4.320 0.012 0.000 0.194 368 K C -0.436 176.269 176.600 0.175 0.000 1.027 368 K CA -0.370 55.966 56.287 0.082 0.000 1.075 368 K CB -0.086 32.433 32.500 0.033 0.000 0.845 368 K HN 0.497 nan 8.250 nan 0.000 0.529 369 Y N 4.350 124.619 120.300 -0.052 0.000 2.811 369 Y HA -0.051 4.507 4.550 0.012 0.000 0.334 369 Y C -1.951 173.759 175.900 -0.316 0.000 1.247 369 Y CA -1.864 56.130 58.100 -0.177 0.000 1.526 369 Y CB 0.225 38.589 38.460 -0.159 0.000 1.284 369 Y HN 0.036 nan 8.280 nan 0.000 0.586 370 P HA 0.009 nan 4.420 nan 0.000 0.268 370 P C -0.454 176.450 177.300 -0.661 0.000 1.205 370 P CA -0.152 62.212 63.100 -1.227 0.000 0.771 370 P CB 0.472 30.774 31.700 -2.330 0.000 0.858 371 T N -0.813 113.528 114.554 -0.354 0.000 2.766 371 T HA 0.083 4.440 4.350 0.012 0.000 0.295 371 T C 1.346 175.905 174.700 -0.235 0.000 1.024 371 T CA -0.384 61.600 62.100 -0.193 0.000 1.018 371 T CB 0.735 69.551 68.868 -0.086 0.000 1.002 371 T HN 0.399 nan 8.240 nan 0.000 0.532 372 K N 0.650 120.976 120.400 -0.124 0.000 2.063 372 K HA -0.143 4.184 4.320 0.012 0.000 0.208 372 K C 2.226 178.787 176.600 -0.065 0.000 1.048 372 K CA 1.468 57.702 56.287 -0.089 0.000 0.928 372 K CB -0.180 32.303 32.500 -0.028 0.000 0.713 372 K HN 0.626 nan 8.250 nan 0.000 0.442 373 K N 0.203 120.578 120.400 -0.040 0.000 2.097 373 K HA -0.173 4.155 4.320 0.012 0.000 0.206 373 K C 2.333 178.941 176.600 0.014 0.000 1.049 373 K CA 1.727 58.016 56.287 0.002 0.000 0.933 373 K CB -0.031 32.474 32.500 0.008 0.000 0.717 373 K HN 0.296 nan 8.250 nan 0.000 0.442 374 Q N 0.510 120.273 119.800 -0.062 0.000 2.123 374 Q HA -0.135 4.212 4.340 0.012 0.000 0.199 374 Q C 2.090 178.016 176.000 -0.124 0.000 0.966 374 Q CA 1.140 56.916 55.803 -0.045 0.000 0.845 374 Q CB 0.143 28.818 28.738 -0.105 0.000 0.907 374 Q HN 0.360 nan 8.270 nan 0.000 0.439 375 Q N 0.247 119.833 119.800 -0.357 0.000 2.079 375 Q HA -0.126 4.221 4.340 0.012 0.000 0.200 375 Q C 2.098 178.150 176.000 0.087 0.000 0.974 375 Q CA 0.970 56.557 55.803 -0.361 0.000 0.840 375 Q CB -0.040 28.431 28.738 -0.445 0.000 0.898 375 Q HN 0.371 nan 8.270 nan 0.000 0.430 376 L N 0.032 121.303 121.223 0.080 0.000 2.093 376 L HA -0.200 4.147 4.340 0.012 0.000 0.208 376 L C 2.669 179.651 176.870 0.186 0.000 1.085 376 L CA 1.040 55.964 54.840 0.140 0.000 0.755 376 L CB -0.551 41.574 42.059 0.109 0.000 0.904 376 L HN 0.431 nan 8.230 nan 0.000 0.435 377 H N -0.372 118.772 119.070 0.124 0.000 2.389 377 H HA -0.241 4.322 4.556 0.011 0.000 0.299 377 H C 2.198 177.643 175.328 0.194 0.000 1.081 377 H CA 1.829 57.960 56.048 0.139 0.000 1.345 377 H CB 0.010 29.846 29.762 0.123 0.000 1.393 377 H HN 0.341 nan 8.280 nan 0.000 0.520 378 F N 2.067 122.056 119.950 0.065 0.000 2.084 378 F HA -0.165 4.369 4.527 0.012 0.000 0.296 378 F C 2.600 178.436 175.800 0.059 0.000 1.111 378 F CA 1.844 59.900 58.000 0.094 0.000 1.224 378 F CB -0.372 38.826 39.000 0.331 0.000 0.991 378 F HN 0.180 nan 8.300 nan 0.000 0.471 379 I N -1.987 118.822 120.570 0.399 0.000 2.756 379 I HA -0.110 4.067 4.170 0.012 0.000 0.262 379 I C 1.931 178.085 176.117 0.061 0.000 1.225 379 I CA 1.321 62.765 61.300 0.241 0.000 1.472 379 I CB -0.797 37.332 38.000 0.215 0.000 1.094 379 I HN -0.014 nan 8.210 nan 0.000 0.454 380 S N 0.861 116.576 115.700 0.026 0.000 2.447 380 S HA -0.067 4.410 4.470 0.012 0.000 0.233 380 S C 2.023 176.574 174.600 -0.082 0.000 1.006 380 S CA 1.508 59.706 58.200 -0.003 0.000 0.957 380 S CB -0.177 63.043 63.200 0.033 0.000 0.773 380 S HN 0.619 nan 8.310 nan 0.000 0.507 381 S N -0.366 115.228 115.700 -0.177 0.000 2.475 381 S HA 0.155 4.632 4.470 0.012 0.000 0.224 381 S C 1.412 175.888 174.600 -0.207 0.000 1.042 381 S CA -0.215 57.861 58.200 -0.207 0.000 0.935 381 S CB -0.299 62.726 63.200 -0.291 0.000 0.801 381 S HN 0.606 nan 8.310 nan 0.000 0.509 382 Y N 2.944 123.033 120.300 -0.352 0.000 2.097 382 Y HA -0.170 4.387 4.550 0.012 0.000 0.282 382 Y C 1.870 177.666 175.900 -0.173 0.000 1.152 382 Y CA 1.550 59.483 58.100 -0.280 0.000 1.136 382 Y CB -0.483 37.836 38.460 -0.235 0.000 0.975 382 Y HN 0.118 nan 8.280 nan 0.000 0.498 383 L N -0.162 120.973 121.223 -0.148 0.000 1.994 383 L HA -0.180 4.167 4.340 0.012 0.000 0.208 383 L C -0.423 176.224 176.870 -0.371 0.000 1.071 383 L CA 1.607 56.209 54.840 -0.396 0.000 0.745 383 L CB -1.743 39.681 42.059 -1.059 0.000 0.892 383 L HN 0.202 nan 8.230 nan 0.000 0.431 384 P HA -0.183 nan 4.420 nan 0.000 0.218 384 P C 1.179 178.441 177.300 -0.063 0.000 1.148 384 P CA 1.774 64.871 63.100 -0.005 0.000 0.822 384 P CB -0.024 31.709 31.700 0.056 0.000 0.784 385 A N -2.194 120.542 122.820 -0.141 0.000 2.067 385 A HA -0.063 4.264 4.320 0.012 0.000 0.217 385 A C 1.884 179.383 177.584 -0.142 0.000 1.156 385 A CA 0.731 52.681 52.037 -0.144 0.000 0.683 385 A CB -1.393 17.500 19.000 -0.177 0.000 0.808 385 A HN 0.151 nan 8.150 nan 0.000 0.455 386 F N -0.286 119.426 119.950 -0.397 0.000 2.530 386 F HA 0.264 4.797 4.527 0.011 0.000 0.292 386 F C 0.890 176.604 175.800 -0.144 0.000 1.109 386 F CA 0.747 58.534 58.000 -0.354 0.000 1.450 386 F CB 0.296 38.928 39.000 -0.614 0.000 1.114 386 F HN 0.239 nan 8.300 nan 0.000 0.560 387 Q N 0.307 119.987 119.800 -0.199 0.000 2.397 387 Q HA 0.253 4.600 4.340 0.012 0.000 0.260 387 Q C 0.734 176.718 176.000 -0.027 0.000 1.002 387 Q CA 0.432 56.135 55.803 -0.167 0.000 0.716 387 Q CB 1.076 29.810 28.738 -0.005 0.000 1.258 387 Q HN 0.372 nan 8.270 nan 0.000 0.477 388 N N 2.331 120.992 118.700 -0.065 0.000 2.133 388 N HA -0.261 4.487 4.740 0.012 0.000 0.193 388 N C 1.110 176.637 175.510 0.030 0.000 1.012 388 N CA 2.421 55.459 53.050 -0.021 0.000 0.871 388 N CB -0.881 37.581 38.487 -0.042 0.000 1.011 388 N HN 0.811 nan 8.380 nan 0.000 0.435 389 D N -1.810 118.617 120.400 0.045 0.000 2.388 389 D HA 0.426 5.073 4.640 0.012 0.000 0.221 389 D C 1.147 177.497 176.300 0.085 0.000 1.133 389 D CA 0.034 54.062 54.000 0.047 0.000 0.831 389 D CB -0.716 40.096 40.800 0.021 0.000 0.962 389 D HN 0.597 nan 8.370 nan 0.000 0.502 390 F N 1.268 121.217 119.950 -0.002 0.000 2.128 390 F HA 0.068 4.602 4.527 0.012 0.000 0.295 390 F C 2.700 178.511 175.800 0.018 0.000 1.100 390 F CA 2.339 60.351 58.000 0.020 0.000 1.260 390 F CB -0.213 38.810 39.000 0.038 0.000 1.009 390 F HN 0.213 nan 8.300 nan 0.000 0.476 391 E N 0.292 120.552 120.200 0.101 0.000 2.409 391 E HA -0.221 4.136 4.350 0.012 0.000 0.198 391 E C 1.739 178.295 176.600 -0.075 0.000 1.024 391 E CA 1.249 57.653 56.400 0.005 0.000 0.861 391 E CB -1.360 28.392 29.700 0.086 0.000 0.788 391 E HN 0.688 nan 8.360 nan 0.000 0.521 392 N N -0.590 118.066 118.700 -0.073 0.000 2.373 392 N HA 0.055 4.802 4.740 0.012 0.000 0.181 392 N C 0.413 175.863 175.510 -0.100 0.000 1.082 392 N CA -0.221 52.789 53.050 -0.066 0.000 0.885 392 N CB 0.033 38.501 38.487 -0.033 0.000 0.977 392 N HN 0.362 nan 8.380 nan 0.000 0.462 393 L N 1.560 122.678 121.223 -0.174 0.000 2.473 393 L HA 0.067 4.414 4.340 0.012 0.000 0.268 393 L C 1.046 177.814 176.870 -0.170 0.000 1.215 393 L CA -0.536 54.196 54.840 -0.181 0.000 0.823 393 L CB 0.626 42.526 42.059 -0.266 0.000 1.099 393 L HN 0.083 nan 8.230 nan 0.000 0.483 394 S N -0.621 115.009 115.700 -0.116 0.000 2.593 394 S HA 0.067 4.544 4.470 0.012 0.000 0.269 394 S C 1.093 175.631 174.600 -0.103 0.000 1.334 394 S CA -0.283 57.864 58.200 -0.087 0.000 1.015 394 S CB 1.101 64.270 63.200 -0.051 0.000 0.912 394 S HN 0.664 nan 8.310 nan 0.000 0.541 395 T N 1.422 115.934 114.554 -0.069 0.000 2.737 395 T HA -0.104 4.253 4.350 0.012 0.000 0.269 395 T C 2.256 176.938 174.700 -0.030 0.000 1.040 395 T CA 1.988 64.059 62.100 -0.049 0.000 1.142 395 T CB -1.258 67.599 68.868 -0.018 0.000 0.861 395 T HN 0.920 nan 8.240 nan 0.000 0.456 396 E N 1.860 122.046 120.200 -0.022 0.000 2.051 396 E HA -0.202 4.155 4.350 0.012 0.000 0.192 396 E C 1.900 178.498 176.600 -0.004 0.000 0.991 396 E CA 1.581 57.978 56.400 -0.005 0.000 0.799 396 E CB -0.940 28.758 29.700 -0.003 0.000 0.748 396 E HN 0.798 nan 8.360 nan 0.000 0.449 397 E N -0.102 120.081 120.200 -0.027 0.000 2.106 397 E HA -0.101 4.256 4.350 0.012 0.000 0.192 397 E C 2.351 178.935 176.600 -0.026 0.000 0.984 397 E CA 1.155 57.541 56.400 -0.023 0.000 0.806 397 E CB -0.035 29.639 29.700 -0.043 0.000 0.750 397 E HN 0.433 nan 8.360 nan 0.000 0.458 398 K N 0.282 120.616 120.400 -0.109 0.000 2.032 398 K HA -0.146 4.181 4.320 0.012 0.000 0.209 398 K C 2.420 179.095 176.600 0.125 0.000 1.048 398 K CA 1.414 57.630 56.287 -0.119 0.000 0.927 398 K CB -0.245 32.101 32.500 -0.258 0.000 0.712 398 K HN -0.029 nan 8.250 nan 0.000 0.441 399 S N 0.784 116.533 115.700 0.080 0.000 2.402 399 S HA -0.077 4.400 4.470 0.012 0.000 0.229 399 S C 1.926 176.588 174.600 0.104 0.000 1.021 399 S CA 0.743 59.005 58.200 0.103 0.000 0.974 399 S CB -0.168 63.073 63.200 0.068 0.000 0.800 399 S HN 0.189 nan 8.310 nan 0.000 0.484 400 I N 1.166 121.788 120.570 0.086 0.000 2.179 400 I HA -0.176 4.001 4.170 0.012 0.000 0.242 400 I C 2.150 178.338 176.117 0.118 0.000 1.088 400 I CA 1.336 62.688 61.300 0.086 0.000 1.357 400 I CB -0.299 37.739 38.000 0.065 0.000 1.051 400 I HN 0.339 nan 8.210 nan 0.000 0.409 401 I N 0.416 121.084 120.570 0.163 0.000 2.179 401 I HA -0.321 3.856 4.170 0.012 0.000 0.242 401 I C 2.485 178.722 176.117 0.201 0.000 1.088 401 I CA 1.518 62.947 61.300 0.215 0.000 1.357 401 I CB -0.416 37.795 38.000 0.353 0.000 1.051 401 I HN 0.158 nan 8.210 nan 0.000 0.409 402 K N 0.392 120.925 120.400 0.221 0.000 2.057 402 K HA -0.178 4.149 4.320 0.012 0.000 0.207 402 K C 2.065 178.742 176.600 0.129 0.000 1.049 402 K CA 1.199 57.594 56.287 0.179 0.000 0.931 402 K CB -0.099 32.518 32.500 0.195 0.000 0.714 402 K HN 0.271 nan 8.250 nan 0.000 0.440 403 E N 0.492 120.761 120.200 0.114 0.000 2.106 403 E HA -0.182 4.175 4.350 0.012 0.000 0.192 403 E C 2.354 179.005 176.600 0.084 0.000 0.984 403 E CA 1.569 58.022 56.400 0.089 0.000 0.806 403 E CB -0.162 29.583 29.700 0.074 0.000 0.750 403 E HN 0.525 nan 8.360 nan 0.000 0.458 404 E N 1.181 121.436 120.200 0.092 0.000 2.106 404 E HA -0.091 4.266 4.350 0.012 0.000 0.192 404 E C 1.800 178.452 176.600 0.088 0.000 0.984 404 E CA 1.402 57.855 56.400 0.087 0.000 0.806 404 E CB -0.577 29.179 29.700 0.093 0.000 0.750 404 E HN 0.259 nan 8.360 nan 0.000 0.458 405 M N -0.382 119.273 119.600 0.092 0.000 2.175 405 M HA 0.030 4.517 4.480 0.012 0.000 0.264 405 M C 2.317 178.659 176.300 0.071 0.000 1.063 405 M CA 1.173 56.516 55.300 0.071 0.000 1.119 405 M CB -0.090 32.548 32.600 0.063 0.000 1.377 405 M HN 0.352 nan 8.290 nan 0.000 0.415 406 L N -0.014 121.263 121.223 0.089 0.000 2.046 406 L HA -0.239 4.108 4.340 0.012 0.000 0.208 406 L C 2.326 179.253 176.870 0.093 0.000 1.077 406 L CA 1.200 56.100 54.840 0.099 0.000 0.747 406 L CB -0.801 41.311 42.059 0.088 0.000 0.896 406 L HN 0.388 nan 8.230 nan 0.000 0.432 407 L N -0.288 120.983 121.223 0.080 0.000 2.012 407 L HA -0.267 4.081 4.340 0.012 0.000 0.210 407 L C 2.700 179.628 176.870 0.096 0.000 1.073 407 L CA 1.560 56.444 54.840 0.073 0.000 0.748 407 L CB -0.575 41.520 42.059 0.060 0.000 0.891 407 L HN 0.360 nan 8.230 nan 0.000 0.431 408 E N 0.340 120.608 120.200 0.113 0.000 2.023 408 E HA -0.237 4.121 4.350 0.012 0.000 0.196 408 E C 2.136 178.874 176.600 0.229 0.000 1.003 408 E CA 2.418 58.925 56.400 0.178 0.000 0.809 408 E CB -0.008 29.763 29.700 0.118 0.000 0.755 408 E HN 0.397 nan 8.360 nan 0.000 0.449 409 V N -0.438 119.543 119.914 0.111 0.000 2.548 409 V HA -0.114 4.013 4.120 0.012 0.000 0.249 409 V C 1.832 178.001 176.094 0.124 0.000 1.055 409 V CA 1.727 64.059 62.300 0.054 0.000 1.065 409 V CB -0.660 31.075 31.823 -0.147 0.000 0.681 409 V HN 0.186 nan 8.190 nan 0.000 0.462 410 N N 0.917 119.708 118.700 0.152 0.000 2.331 410 N HA -0.057 4.690 4.740 0.012 0.000 0.180 410 N C 2.018 177.587 175.510 0.099 0.000 1.019 410 N CA 1.420 54.569 53.050 0.165 0.000 0.881 410 N CB -0.156 38.424 38.487 0.154 0.000 0.972 410 N HN 0.562 nan 8.380 nan 0.000 0.435 411 R N 0.023 120.572 120.500 0.080 0.000 2.062 411 R HA 0.026 4.373 4.340 0.012 0.000 0.229 411 R C 1.855 178.133 176.300 -0.036 0.000 1.128 411 R CA 0.979 57.071 56.100 -0.012 0.000 0.960 411 R CB -0.313 29.946 30.300 -0.068 0.000 0.855 411 R HN 0.124 nan 8.270 nan 0.000 0.432 412 F N 0.822 120.791 119.950 0.032 0.000 2.333 412 F HA -0.099 4.435 4.527 0.012 0.000 0.300 412 F C 2.413 178.228 175.800 0.026 0.000 1.083 412 F CA 0.932 58.972 58.000 0.067 0.000 1.395 412 F CB -0.334 38.712 39.000 0.076 0.000 1.056 412 F HN 0.103 nan 8.300 nan 0.000 0.529 413 A N 0.261 123.158 122.820 0.128 0.000 1.986 413 A HA -0.195 4.132 4.320 0.012 0.000 0.220 413 A C 2.217 179.807 177.584 0.011 0.000 1.171 413 A CA 1.509 53.559 52.037 0.022 0.000 0.640 413 A CB -1.041 18.033 19.000 0.123 0.000 0.811 413 A HN 0.430 nan 8.150 nan 0.000 0.451 414 L N -1.166 120.124 121.223 0.112 0.000 2.191 414 L HA -0.177 4.170 4.340 0.012 0.000 0.212 414 L C 2.972 180.050 176.870 0.348 0.000 1.103 414 L CA 0.921 55.916 54.840 0.257 0.000 0.769 414 L CB -0.513 41.611 42.059 0.108 0.000 0.908 414 L HN 0.455 nan 8.230 nan 0.000 0.438 415 A N -1.104 121.847 122.820 0.219 0.000 2.014 415 A HA -0.156 4.171 4.320 0.012 0.000 0.218 415 A C 2.526 180.283 177.584 0.288 0.000 1.163 415 A CA 1.586 53.759 52.037 0.226 0.000 0.652 415 A CB -0.379 18.772 19.000 0.252 0.000 0.808 415 A HN 0.324 nan 8.150 nan 0.000 0.449 416 S N -0.893 114.897 115.700 0.151 0.000 2.348 416 S HA -0.200 4.277 4.470 0.012 0.000 0.221 416 S C 2.060 176.697 174.600 0.061 0.000 1.033 416 S CA 1.472 59.686 58.200 0.023 0.000 1.010 416 S CB -0.579 62.483 63.200 -0.231 0.000 0.891 416 S HN 0.720 nan 8.310 nan 0.000 0.442 417 H N -0.489 118.674 119.070 0.154 0.000 2.319 417 H HA -0.092 4.471 4.556 0.012 0.000 0.299 417 H C 2.012 177.222 175.328 -0.197 0.000 1.092 417 H CA 1.694 57.749 56.048 0.013 0.000 1.302 417 H CB -1.001 28.824 29.762 0.105 0.000 1.373 417 H HN 0.505 nan 8.280 nan 0.000 0.497 418 F N 0.799 120.703 119.950 -0.076 0.000 2.051 418 F HA -0.184 4.350 4.527 0.012 0.000 0.296 418 F C 2.752 178.463 175.800 -0.149 0.000 1.122 418 F CA 1.046 58.920 58.000 -0.209 0.000 1.201 418 F CB -0.514 38.377 39.000 -0.182 0.000 0.978 418 F HN -0.002 nan 8.300 nan 0.000 0.472 419 L N -1.019 120.249 121.223 0.075 0.000 2.012 419 L HA -0.257 4.090 4.340 0.012 0.000 0.210 419 L C 2.121 178.916 176.870 -0.124 0.000 1.073 419 L CA 2.093 56.869 54.840 -0.106 0.000 0.748 419 L CB -0.550 41.286 42.059 -0.372 0.000 0.891 419 L HN 0.270 nan 8.230 nan 0.000 0.431 420 W N -0.886 120.419 121.300 0.008 0.000 2.476 420 W HA 0.042 4.709 4.660 0.012 0.000 0.281 420 W C 2.393 178.922 176.519 0.016 0.000 1.230 420 W CA 0.458 57.791 57.345 -0.020 0.000 1.287 420 W CB -0.705 28.684 29.460 -0.119 0.000 1.108 420 W HN 0.231 nan 8.180 nan 0.000 0.567 421 G N 1.111 109.840 108.800 -0.118 0.000 2.491 421 G HA2 -0.285 3.682 3.960 0.012 0.000 0.218 421 G HA3 -0.285 3.682 3.960 0.012 0.000 0.218 421 G C 1.453 176.361 174.900 0.015 0.000 1.180 421 G CA 1.161 46.011 45.100 -0.415 0.000 0.774 421 G HN 0.169 nan 8.290 nan 0.000 0.562 422 L N -1.249 120.006 121.223 0.052 0.000 2.017 422 L HA -0.077 4.271 4.340 0.012 0.000 0.208 422 L C 2.632 179.535 176.870 0.055 0.000 1.073 422 L CA 1.573 56.509 54.840 0.159 0.000 0.745 422 L CB -0.475 41.713 42.059 0.215 0.000 0.894 422 L HN 0.510 nan 8.230 nan 0.000 0.432 423 W N 0.421 121.559 121.300 -0.270 0.000 2.304 423 W HA -0.326 4.341 4.660 0.012 0.000 0.315 423 W C 2.859 179.257 176.519 -0.201 0.000 1.233 423 W CA 2.077 59.081 57.345 -0.567 0.000 1.261 423 W CB -0.262 29.065 29.460 -0.222 0.000 1.150 423 W HN -0.010 nan 8.180 nan 0.000 0.494 424 S N 0.061 115.951 115.700 0.317 0.000 2.383 424 S HA -0.179 4.298 4.470 0.012 0.000 0.227 424 S C 1.799 176.427 174.600 0.046 0.000 1.026 424 S CA 1.644 59.998 58.200 0.258 0.000 0.981 424 S CB -0.479 63.137 63.200 0.693 0.000 0.818 424 S HN 0.346 nan 8.310 nan 0.000 0.472 425 I N 0.785 121.412 120.570 0.096 0.000 2.179 425 I HA -0.133 4.044 4.170 0.012 0.000 0.242 425 I C 2.189 178.303 176.117 -0.005 0.000 1.088 425 I CA 0.877 62.249 61.300 0.120 0.000 1.357 425 I CB -0.460 37.638 38.000 0.163 0.000 1.051 425 I HN 0.160 nan 8.210 nan 0.000 0.409 426 V N 0.379 120.204 119.914 -0.149 0.000 2.332 426 V HA -0.281 3.846 4.120 0.012 0.000 0.248 426 V C 2.525 178.410 176.094 -0.348 0.000 1.055 426 V CA 1.675 63.841 62.300 -0.224 0.000 1.038 426 V CB -0.689 30.957 31.823 -0.296 0.000 0.651 426 V HN 0.460 nan 8.190 nan 0.000 0.450 427 Q N -0.227 119.186 119.800 -0.644 0.000 2.167 427 Q HA -0.096 4.251 4.340 0.012 0.000 0.202 427 Q C 2.422 177.979 176.000 -0.738 0.000 0.970 427 Q CA 1.642 56.870 55.803 -0.958 0.000 0.855 427 Q CB -0.627 27.029 28.738 -1.805 0.000 0.911 427 Q HN 0.659 nan 8.270 nan 0.000 0.438 428 A N 0.987 123.579 122.820 -0.380 0.000 2.194 428 A HA -0.189 4.138 4.320 0.012 0.000 0.220 428 A C 1.914 179.565 177.584 0.111 0.000 1.162 428 A CA 1.291 53.334 52.037 0.010 0.000 0.674 428 A CB -0.068 19.053 19.000 0.203 0.000 0.789 428 A HN 0.068 nan 8.150 nan 0.000 0.470 429 K N -0.524 119.894 120.400 0.031 0.000 2.190 429 K HA 0.179 4.506 4.320 0.012 0.000 0.202 429 K C 1.655 178.246 176.600 -0.016 0.000 1.045 429 K CA 1.423 57.746 56.287 0.061 0.000 0.976 429 K CB -0.335 32.174 32.500 0.014 0.000 0.849 429 K HN 0.734 nan 8.250 nan 0.000 0.468 430 I N -2.180 118.325 120.570 -0.107 0.000 4.057 430 I HA 0.222 4.399 4.170 0.012 0.000 0.334 430 I C 0.689 176.746 176.117 -0.100 0.000 1.308 430 I CA -0.304 60.943 61.300 -0.088 0.000 1.125 430 I CB 0.665 38.611 38.000 -0.090 0.000 1.034 430 I HN -0.221 nan 8.210 nan 0.000 0.401 431 S N 0.650 116.248 115.700 -0.170 0.000 2.537 431 S HA 0.321 4.798 4.470 0.012 0.000 0.275 431 S C 1.020 175.636 174.600 0.027 0.000 1.272 431 S CA -0.378 57.751 58.200 -0.119 0.000 1.050 431 S CB 1.251 64.273 63.200 -0.297 0.000 0.961 431 S HN 0.343 nan 8.310 nan 0.000 0.496 432 S N 3.666 119.400 115.700 0.057 0.000 2.501 432 S HA 0.214 4.691 4.470 0.012 0.000 0.220 432 S C 0.492 175.151 174.600 0.098 0.000 0.997 432 S CA -0.014 58.233 58.200 0.079 0.000 0.919 432 S CB -0.254 62.991 63.200 0.074 0.000 0.778 432 S HN 0.710 nan 8.310 nan 0.000 0.523 433 I N 2.536 123.184 120.570 0.130 0.000 2.471 433 I HA 0.083 4.260 4.170 0.012 0.000 0.286 433 I C 0.581 176.781 176.117 0.138 0.000 1.079 433 I CA -0.158 61.206 61.300 0.108 0.000 1.398 433 I CB 0.497 38.557 38.000 0.100 0.000 1.403 433 I HN 0.119 nan 8.210 nan 0.000 0.530 434 E N 7.376 127.578 120.200 0.004 0.000 2.220 434 E HA 0.255 4.612 4.350 0.012 0.000 0.272 434 E C -1.364 175.141 176.600 -0.159 0.000 1.099 434 E CA -0.069 56.290 56.400 -0.068 0.000 0.907 434 E CB 0.472 30.048 29.700 -0.207 0.000 1.022 434 E HN 0.469 nan 8.360 nan 0.000 0.428 435 F N 2.425 122.242 119.950 -0.221 0.000 2.690 435 F HA 0.351 4.885 4.527 0.012 0.000 0.311 435 F C -0.275 175.416 175.800 -0.182 0.000 1.111 435 F CA -0.578 57.267 58.000 -0.259 0.000 1.003 435 F CB 1.296 39.905 39.000 -0.653 0.000 1.283 435 F HN 0.384 nan 8.300 nan 0.000 0.442 436 G N 4.129 112.540 108.800 -0.649 0.000 2.924 436 G HA2 0.080 4.047 3.960 0.012 0.000 0.273 436 G HA3 0.080 4.047 3.960 0.012 0.000 0.273 436 G C 0.063 174.858 174.900 -0.175 0.000 0.734 436 G CA 0.036 44.886 45.100 -0.417 0.000 2.065 436 G HN 0.729 nan 8.290 nan 0.000 0.580 437 Y N 1.287 121.699 120.300 0.186 0.000 2.181 437 Y HA -0.164 4.393 4.550 0.012 0.000 0.288 437 Y C 2.758 178.817 175.900 0.265 0.000 1.146 437 Y CA 1.236 59.527 58.100 0.319 0.000 1.164 437 Y CB -0.067 38.533 38.460 0.232 0.000 0.982 437 Y HN 0.349 nan 8.280 nan 0.000 0.515 438 M N -0.343 119.461 119.600 0.340 0.000 2.077 438 M HA -0.193 4.294 4.480 0.012 0.000 0.261 438 M C 1.640 178.098 176.300 0.264 0.000 1.070 438 M CA 1.445 56.902 55.300 0.260 0.000 1.125 438 M CB -1.118 31.571 32.600 0.148 0.000 1.339 438 M HN 0.207 nan 8.290 nan 0.000 0.409 439 D N -0.747 119.811 120.400 0.262 0.000 2.182 439 D HA -0.207 4.440 4.640 0.012 0.000 0.201 439 D C 1.889 178.435 176.300 0.411 0.000 0.986 439 D CA 1.215 55.402 54.000 0.311 0.000 0.847 439 D CB -0.356 40.601 40.800 0.261 0.000 0.942 439 D HN 0.399 nan 8.370 nan 0.000 0.467 440 Y N 1.503 121.882 120.300 0.131 0.000 2.184 440 Y HA -0.061 4.496 4.550 0.012 0.000 0.290 440 Y C 2.306 178.199 175.900 -0.012 0.000 1.129 440 Y CA 1.355 59.297 58.100 -0.263 0.000 1.144 440 Y CB -0.430 37.816 38.460 -0.356 0.000 0.995 440 Y HN -0.060 nan 8.280 nan 0.000 0.513 441 A N 0.167 123.070 122.820 0.138 0.000 1.873 441 A HA -0.339 3.988 4.320 0.012 0.000 0.218 441 A C 2.159 179.843 177.584 0.168 0.000 1.193 441 A CA 2.259 54.360 52.037 0.106 0.000 0.629 441 A CB -1.065 18.117 19.000 0.304 0.000 0.826 441 A HN 0.554 nan 8.150 nan 0.000 0.447 442 Q N -0.260 119.704 119.800 0.274 0.000 2.124 442 Q HA -0.048 4.299 4.340 0.012 0.000 0.202 442 Q C 1.996 178.143 176.000 0.245 0.000 0.977 442 Q CA 2.158 58.163 55.803 0.337 0.000 0.850 442 Q CB -0.642 28.261 28.738 0.274 0.000 0.901 442 Q HN 0.586 nan 8.270 nan 0.000 0.429 443 A N 0.218 123.118 122.820 0.132 0.000 1.898 443 A HA -0.165 4.162 4.320 0.012 0.000 0.216 443 A C 2.003 179.588 177.584 0.000 0.000 1.181 443 A CA 1.395 53.502 52.037 0.117 0.000 0.620 443 A CB -0.411 18.714 19.000 0.208 0.000 0.819 443 A HN 0.231 nan 8.150 nan 0.000 0.442 444 R N -0.923 119.425 120.500 -0.254 0.000 2.081 444 R HA -0.077 4.270 4.340 0.012 0.000 0.235 444 R C 1.703 177.874 176.300 -0.215 0.000 1.131 444 R CA 1.323 57.250 56.100 -0.289 0.000 0.960 444 R CB -1.205 28.770 30.300 -0.542 0.000 0.856 444 R HN 0.606 nan 8.270 nan 0.000 0.436 445 F N 1.317 121.295 119.950 0.046 0.000 2.293 445 F HA -0.054 4.480 4.527 0.012 0.000 0.297 445 F C 2.010 177.934 175.800 0.207 0.000 1.089 445 F CA 0.732 58.800 58.000 0.114 0.000 1.377 445 F CB -0.409 38.738 39.000 0.246 0.000 1.051 445 F HN -0.035 nan 8.300 nan 0.000 0.511 446 D N 0.524 121.127 120.400 0.338 0.000 2.106 446 D HA -0.227 4.421 4.640 0.012 0.000 0.191 446 D C 2.394 178.758 176.300 0.106 0.000 0.997 446 D CA 1.792 55.932 54.000 0.233 0.000 0.834 446 D CB -0.720 40.173 40.800 0.155 0.000 0.956 446 D HN 0.234 nan 8.370 nan 0.000 0.448 447 A N -0.077 122.693 122.820 -0.084 0.000 1.933 447 A HA -0.213 4.114 4.320 0.012 0.000 0.218 447 A C 2.190 179.519 177.584 -0.425 0.000 1.175 447 A CA 1.379 53.204 52.037 -0.353 0.000 0.628 447 A CB -1.033 17.598 19.000 -0.615 0.000 0.814 447 A HN 0.372 nan 8.150 nan 0.000 0.444 448 Y N -0.522 119.506 120.300 -0.453 0.000 2.128 448 Y HA -0.250 4.307 4.550 0.012 0.000 0.284 448 Y C 1.882 177.639 175.900 -0.238 0.000 1.154 448 Y CA 2.232 60.162 58.100 -0.282 0.000 1.149 448 Y CB -0.422 37.914 38.460 -0.205 0.000 0.976 448 Y HN 0.275 nan 8.280 nan 0.000 0.505 449 F N -0.972 119.005 119.950 0.044 0.000 2.206 449 F HA -0.135 4.399 4.527 0.012 0.000 0.298 449 F C 2.786 178.529 175.800 -0.094 0.000 1.090 449 F CA 1.686 59.648 58.000 -0.064 0.000 1.323 449 F CB -1.025 37.959 39.000 -0.026 0.000 1.028 449 F HN 0.247 nan 8.300 nan 0.000 0.492 450 H N 0.857 119.938 119.070 0.018 0.000 2.319 450 H HA -0.146 4.417 4.556 0.012 0.000 0.299 450 H C 1.804 177.059 175.328 -0.122 0.000 1.092 450 H CA 2.147 58.164 56.048 -0.051 0.000 1.302 450 H CB -0.019 29.701 29.762 -0.070 0.000 1.373 450 H HN 0.335 nan 8.280 nan 0.000 0.497 451 Q N 0.357 120.128 119.800 -0.049 0.000 2.123 451 Q HA -0.092 4.256 4.340 0.012 0.000 0.199 451 Q C 2.441 178.323 176.000 -0.197 0.000 0.966 451 Q CA 0.571 56.295 55.803 -0.133 0.000 0.845 451 Q CB 0.052 28.702 28.738 -0.146 0.000 0.907 451 Q HN 0.371 nan 8.270 nan 0.000 0.439 452 K N 1.178 121.409 120.400 -0.282 0.000 2.063 452 K HA -0.160 4.167 4.320 0.012 0.000 0.208 452 K C 2.158 178.663 176.600 -0.158 0.000 1.048 452 K CA 1.034 57.156 56.287 -0.275 0.000 0.928 452 K CB 0.101 32.350 32.500 -0.417 0.000 0.713 452 K HN 0.065 nan 8.250 nan 0.000 0.442 453 R N 0.736 121.153 120.500 -0.139 0.000 2.088 453 R HA -0.205 4.142 4.340 0.012 0.000 0.232 453 R C 2.407 178.621 176.300 -0.143 0.000 1.136 453 R CA 2.337 58.360 56.100 -0.128 0.000 0.926 453 R CB -0.384 29.822 30.300 -0.158 0.000 0.837 453 R HN 0.311 nan 8.270 nan 0.000 0.429 454 K N 0.834 121.119 120.400 -0.192 0.000 2.103 454 K HA -0.139 4.188 4.320 0.012 0.000 0.207 454 K C 1.989 178.531 176.600 -0.096 0.000 1.048 454 K CA 1.562 57.759 56.287 -0.151 0.000 0.930 454 K CB -0.330 32.070 32.500 -0.166 0.000 0.716 454 K HN 0.175 nan 8.250 nan 0.000 0.444 455 L N 0.331 121.497 121.223 -0.095 0.000 2.156 455 L HA 0.076 4.424 4.340 0.012 0.000 0.208 455 L C 1.383 178.218 176.870 -0.059 0.000 1.095 455 L CA 0.772 55.571 54.840 -0.068 0.000 0.770 455 L CB -0.735 41.280 42.059 -0.073 0.000 0.914 455 L HN 0.686 nan 8.230 nan 0.000 0.439 456 G N 0.219 108.978 108.800 -0.067 0.000 2.221 456 G HA2 -0.180 3.787 3.960 0.012 0.000 0.265 456 G HA3 -0.180 3.787 3.960 0.012 0.000 0.265 456 G C -0.140 174.733 174.900 -0.045 0.000 1.041 456 G CA 0.490 45.560 45.100 -0.051 0.000 0.807 456 G HN 0.538 nan 8.290 nan 0.000 0.502 457 V N 0.000 119.879 119.914 -0.059 0.000 2.409 457 V HA 0.000 4.127 4.120 0.012 0.000 0.244 457 V CA 0.000 62.267 62.300 -0.055 0.000 1.235 457 V CB 0.000 31.792 31.823 -0.052 0.000 1.184 457 V HN 0.000 nan 8.190 nan 0.000 0.556