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 3i0g_1_A DATA FIRST_RESID 70 DATA SEQUENCE VYPQPKVLTP SRKDVLVVTP WLAPIVWEGT FNIDILNEQF RLQNTTIGLT DATA SEQUENCE VFAIKKYVAF LKLFLETAEK HFMVGHRVHY YVFTDQPAAV PRVTLGTGRQ DATA SEQUENCE LSVLEVGXXX XXXXXSMRRM EMISDFSERR FLSEVDYLVC VDVDMEFRDH DATA SEQUENCE VGVEILTPLF GTLHPSFYGS SREAFTYERR PQSQAYIPKD EGDFYYMGAF DATA SEQUENCE FGGSVQEVQR LTRACHQAMM VDQANGIEAV WHDESHLNKY LLRHKPTKVL DATA SEQUENCE SPEYLWDQQL LGWPAVLRKL RFTAVP 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 70 V HA 0.000 nan 4.120 nan 0.000 0.244 70 V C 0.000 176.071 176.094 -0.039 0.000 1.182 70 V CA 0.000 62.217 62.300 -0.139 0.000 1.235 70 V CB 0.000 31.760 31.823 -0.105 0.000 1.184 71 Y N 2.149 122.453 120.300 0.008 0.000 2.725 71 Y HA 0.906 5.422 4.550 -0.056 0.000 0.333 71 Y C -3.051 172.851 175.900 0.003 0.000 1.242 71 Y CA -2.675 55.429 58.100 0.006 0.000 1.059 71 Y CB 0.154 38.621 38.460 0.012 0.000 1.306 71 Y HN 0.462 nan 8.280 nan 0.000 0.454 72 P HA 0.140 nan 4.420 nan 0.000 0.268 72 P C -0.970 176.444 177.300 0.191 0.000 1.205 72 P CA -0.365 62.817 63.100 0.137 0.000 0.771 72 P CB 0.695 32.455 31.700 0.101 0.000 0.858 73 Q N 3.541 123.388 119.800 0.078 0.000 2.337 73 Q HA 0.141 4.447 4.340 -0.056 0.000 0.270 73 Q C -1.924 174.131 176.000 0.091 0.000 1.002 73 Q CA -1.529 54.324 55.803 0.083 0.000 0.888 73 Q CB 0.075 28.829 28.738 0.027 0.000 1.222 73 Q HN 0.306 nan 8.270 nan 0.000 0.400 74 P HA 0.036 nan 4.420 nan 0.000 0.269 74 P C -1.413 175.913 177.300 0.042 0.000 1.215 74 P CA 0.266 63.407 63.100 0.068 0.000 0.780 74 P CB 0.428 32.169 31.700 0.069 0.000 0.898 75 K N 1.539 121.956 120.400 0.029 0.000 2.414 75 K HA 0.205 4.491 4.320 -0.056 0.000 0.251 75 K C 0.796 177.406 176.600 0.016 0.000 1.037 75 K CA -0.485 55.813 56.287 0.018 0.000 0.980 75 K CB 0.950 33.457 32.500 0.011 0.000 1.280 75 K HN 0.083 nan 8.250 nan 0.000 0.451 76 V N 2.525 122.450 119.914 0.018 0.000 2.469 76 V HA -0.214 3.872 4.120 -0.056 0.000 0.251 76 V C 1.466 177.567 176.094 0.012 0.000 1.064 76 V CA 1.574 63.884 62.300 0.017 0.000 1.066 76 V CB -0.321 31.512 31.823 0.017 0.000 0.667 76 V HN 0.675 nan 8.190 nan 0.000 0.461 77 L N -0.414 120.815 121.223 0.008 0.000 2.685 77 L HA 0.207 4.514 4.340 -0.056 0.000 0.233 77 L C 0.149 177.020 176.870 0.001 0.000 1.173 77 L CA 0.130 54.973 54.840 0.005 0.000 0.961 77 L CB -0.049 42.013 42.059 0.004 0.000 1.217 77 L HN 0.208 nan 8.230 nan 0.000 0.478 78 T N 1.556 116.110 114.554 0.001 0.000 2.847 78 T HA 0.351 4.667 4.350 -0.056 0.000 0.291 78 T C -2.328 172.368 174.700 -0.006 0.000 0.998 78 T CA -1.064 61.033 62.100 -0.005 0.000 0.967 78 T CB 1.833 70.698 68.868 -0.005 0.000 0.954 78 T HN -0.053 nan 8.240 nan 0.000 0.441 79 P HA 0.119 nan 4.420 nan 0.000 0.268 79 P C 0.992 178.278 177.300 -0.022 0.000 1.204 79 P CA -0.219 62.872 63.100 -0.015 0.000 0.768 79 P CB 0.930 32.617 31.700 -0.022 0.000 0.842 80 S N 3.017 118.707 115.700 -0.018 0.000 2.382 80 S HA -0.073 4.363 4.470 -0.056 0.000 0.228 80 S C 0.815 175.383 174.600 -0.053 0.000 1.027 80 S CA 0.563 58.748 58.200 -0.025 0.000 0.991 80 S CB -0.105 63.095 63.200 -0.001 0.000 0.823 80 S HN 0.460 nan 8.310 nan 0.000 0.469 81 R N 0.692 121.149 120.500 -0.070 0.000 2.604 81 R HA 0.324 4.630 4.340 -0.056 0.000 0.281 81 R C -0.175 176.062 176.300 -0.105 0.000 1.020 81 R CA -0.558 55.470 56.100 -0.120 0.000 0.899 81 R CB 1.539 31.706 30.300 -0.221 0.000 1.205 81 R HN 0.341 nan 8.270 nan 0.000 0.450 82 K N 0.407 120.746 120.400 -0.103 0.000 2.358 82 K HA 0.053 4.340 4.320 -0.056 0.000 0.200 82 K C 0.026 176.571 176.600 -0.093 0.000 1.030 82 K CA 0.409 56.648 56.287 -0.080 0.000 1.097 82 K CB 0.570 33.036 32.500 -0.056 0.000 0.862 82 K HN 0.492 nan 8.250 nan 0.000 0.534 83 D N 0.707 121.019 120.400 -0.147 0.000 2.441 83 D HA 0.039 4.645 4.640 -0.056 0.000 0.210 83 D C 0.747 176.924 176.300 -0.205 0.000 1.102 83 D CA -0.138 53.772 54.000 -0.149 0.000 0.840 83 D CB 0.221 40.931 40.800 -0.150 0.000 0.990 83 D HN 0.059 nan 8.370 nan 0.000 0.505 84 V N -2.289 117.444 119.914 -0.302 0.000 3.114 84 V HA 0.523 4.609 4.120 -0.056 0.000 0.308 84 V C -0.770 175.204 176.094 -0.201 0.000 1.168 84 V CA -1.484 60.589 62.300 -0.378 0.000 1.015 84 V CB 2.105 33.234 31.823 -1.155 0.000 1.050 84 V HN -0.018 nan 8.190 nan 0.000 0.433 85 L N 3.224 124.443 121.223 -0.006 0.000 2.410 85 L HA 0.495 4.801 4.340 -0.056 0.000 0.273 85 L C 0.957 177.944 176.870 0.196 0.000 1.144 85 L CA 0.941 55.848 54.840 0.112 0.000 0.863 85 L CB 1.521 43.706 42.059 0.211 0.000 1.140 85 L HN 0.928 nan 8.230 nan 0.000 0.463 86 V N 3.463 123.460 119.914 0.137 0.000 3.528 86 V HA 0.401 4.487 4.120 -0.056 0.000 0.294 86 V C 0.115 176.286 176.094 0.129 0.000 1.404 86 V CA 0.227 62.651 62.300 0.208 0.000 1.065 86 V CB 0.419 32.330 31.823 0.146 0.000 0.904 86 V HN 0.483 nan 8.190 nan 0.000 0.435 87 V N 1.498 121.456 119.914 0.073 0.000 2.777 87 V HA 0.650 4.736 4.120 -0.056 0.000 0.306 87 V C 0.262 176.319 176.094 -0.062 0.000 1.112 87 V CA 0.484 62.779 62.300 -0.008 0.000 0.917 87 V CB 2.292 34.112 31.823 -0.006 0.000 1.018 87 V HN 0.682 nan 8.190 nan 0.000 0.426 88 T N 4.052 118.464 114.554 -0.237 0.000 2.726 88 T HA 0.408 4.724 4.350 -0.056 0.000 0.294 88 T C -1.930 172.576 174.700 -0.323 0.000 1.013 88 T CA -0.953 60.906 62.100 -0.402 0.000 0.996 88 T CB 1.049 69.165 68.868 -1.252 0.000 1.016 88 T HN 0.547 nan 8.240 nan 0.000 0.529 89 P HA 0.141 nan 4.420 nan 0.000 0.242 89 P C 0.211 177.621 177.300 0.184 0.000 1.197 89 P CA 0.316 63.448 63.100 0.052 0.000 0.765 89 P CB -0.280 31.508 31.700 0.146 0.000 0.936 90 W N -1.466 119.899 121.300 0.109 0.000 3.067 90 W HA 0.505 5.129 4.660 -0.060 0.000 0.417 90 W C -0.316 176.259 176.519 0.094 0.000 1.029 90 W CA -0.616 56.783 57.345 0.089 0.000 1.992 90 W CB -0.833 28.677 29.460 0.085 0.000 1.122 90 W HN -0.338 nan 8.180 nan 0.000 0.681 91 L N 0.706 121.889 121.223 -0.067 0.000 3.717 91 L HA -0.254 4.053 4.340 -0.056 0.000 0.411 91 L C 0.552 177.385 176.870 -0.061 0.000 1.233 91 L CA 0.594 55.411 54.840 -0.039 0.000 0.917 91 L CB -2.141 39.951 42.059 0.056 0.000 1.902 91 L HN 0.424 nan 8.230 nan 0.000 0.894 92 A N -0.372 122.298 122.820 -0.250 0.000 2.274 92 A HA 0.745 5.031 4.320 -0.056 0.000 0.309 92 A C -2.120 175.395 177.584 -0.114 0.000 1.226 92 A CA -1.407 50.563 52.037 -0.112 0.000 0.853 92 A CB 0.536 19.482 19.000 -0.089 0.000 1.146 92 A HN 0.019 nan 8.150 nan 0.000 0.518 93 P HA 0.147 nan 4.420 nan 0.000 0.266 93 P C -0.753 176.517 177.300 -0.050 0.000 1.195 93 P CA 0.473 63.560 63.100 -0.022 0.000 0.768 93 P CB 0.354 32.051 31.700 -0.004 0.000 0.838 94 I N 2.760 123.324 120.570 -0.010 0.000 2.330 94 I HA 0.178 4.314 4.170 -0.056 0.000 0.289 94 I C -0.161 175.932 176.117 -0.039 0.000 1.001 94 I CA -0.990 60.269 61.300 -0.070 0.000 1.193 94 I CB 1.441 39.457 38.000 0.028 0.000 1.345 94 I HN -0.034 nan 8.210 nan 0.000 0.461 95 V N 6.400 126.181 119.914 -0.221 0.000 2.372 95 V HA 0.191 4.277 4.120 -0.056 0.000 0.261 95 V C -0.626 175.450 176.094 -0.030 0.000 1.055 95 V CA -0.217 62.030 62.300 -0.088 0.000 0.930 95 V CB -0.322 31.321 31.823 -0.300 0.000 1.031 95 V HN 0.589 nan 8.190 nan 0.000 0.479 96 W N 1.806 123.232 121.300 0.210 0.000 2.882 96 W HA 0.583 5.201 4.660 -0.071 0.000 0.345 96 W C 0.152 176.780 176.519 0.182 0.000 1.125 96 W CA -1.018 56.431 57.345 0.174 0.000 1.167 96 W CB 1.054 30.546 29.460 0.053 0.000 1.431 96 W HN 0.392 nan 8.180 nan 0.000 0.543 97 E N 0.604 121.004 120.200 0.333 0.000 2.465 97 E HA 0.350 4.666 4.350 -0.056 0.000 0.260 97 E C 1.001 177.579 176.600 -0.038 0.000 0.980 97 E CA 1.963 58.385 56.400 0.036 0.000 0.927 97 E CB 0.323 30.034 29.700 0.018 0.000 0.934 97 E HN 0.682 nan 8.360 nan 0.000 0.459 98 G N 2.833 111.492 108.800 -0.236 0.000 2.176 98 G HA2 -0.294 3.632 3.960 -0.056 0.000 0.232 98 G HA3 -0.294 3.632 3.960 -0.056 0.000 0.232 98 G C 0.834 175.670 174.900 -0.107 0.000 0.986 98 G CA 0.707 45.707 45.100 -0.166 0.000 0.643 98 G HN 0.828 nan 8.290 nan 0.000 0.522 99 T N -1.525 113.003 114.554 -0.043 0.000 3.040 99 T HA 0.593 4.909 4.350 -0.056 0.000 0.250 99 T C 0.532 175.325 174.700 0.155 0.000 1.058 99 T CA 0.712 62.873 62.100 0.102 0.000 0.988 99 T CB -0.107 68.912 68.868 0.251 0.000 0.993 99 T HN 1.352 nan 8.240 nan 0.000 0.519 100 F N -0.375 119.585 119.950 0.017 0.000 2.599 100 F HA 0.762 5.253 4.527 -0.059 0.000 0.311 100 F C -1.017 174.760 175.800 -0.039 0.000 1.076 100 F CA -1.814 56.178 58.000 -0.012 0.000 0.937 100 F CB 1.056 40.050 39.000 -0.010 0.000 1.282 100 F HN -0.227 nan 8.300 nan 0.000 0.460 101 N N 2.647 121.393 118.700 0.077 0.000 2.501 101 N HA 0.201 4.907 4.740 -0.056 0.000 0.245 101 N C 0.278 175.847 175.510 0.099 0.000 0.974 101 N CA -0.456 52.584 53.050 -0.016 0.000 0.941 101 N CB 1.260 39.680 38.487 -0.111 0.000 1.122 101 N HN 0.899 nan 8.380 nan 0.000 0.507 102 I N 2.853 123.517 120.570 0.155 0.000 2.567 102 I HA -0.145 3.991 4.170 -0.056 0.000 0.257 102 I C 1.138 177.306 176.117 0.085 0.000 1.184 102 I CA 1.188 62.596 61.300 0.179 0.000 1.451 102 I CB 0.050 38.111 38.000 0.101 0.000 1.089 102 I HN 0.496 nan 8.210 nan 0.000 0.441 103 D N 0.240 120.655 120.400 0.025 0.000 2.144 103 D HA -0.132 4.474 4.640 -0.056 0.000 0.200 103 D C 2.312 178.611 176.300 -0.001 0.000 0.978 103 D CA 1.431 55.444 54.000 0.022 0.000 0.833 103 D CB -0.067 40.746 40.800 0.022 0.000 0.961 103 D HN 0.389 nan 8.370 nan 0.000 0.470 104 I N 0.555 121.067 120.570 -0.097 0.000 2.202 104 I HA -0.211 3.925 4.170 -0.056 0.000 0.242 104 I C 2.441 178.566 176.117 0.012 0.000 1.091 104 I CA 0.657 61.879 61.300 -0.130 0.000 1.368 104 I CB -0.134 37.694 38.000 -0.287 0.000 1.058 104 I HN -0.063 nan 8.210 nan 0.000 0.410 105 L N 0.436 121.702 121.223 0.073 0.000 2.083 105 L HA -0.210 4.096 4.340 -0.056 0.000 0.209 105 L C 2.326 179.369 176.870 0.287 0.000 1.083 105 L CA 1.117 56.072 54.840 0.191 0.000 0.752 105 L CB -0.746 41.406 42.059 0.154 0.000 0.899 105 L HN 0.313 nan 8.230 nan 0.000 0.433 106 N N 0.112 118.940 118.700 0.213 0.000 2.069 106 N HA -0.246 4.460 4.740 -0.056 0.000 0.191 106 N C 1.783 177.442 175.510 0.248 0.000 1.031 106 N CA 1.489 54.711 53.050 0.287 0.000 0.852 106 N CB -0.145 38.467 38.487 0.208 0.000 1.018 106 N HN 0.396 nan 8.380 nan 0.000 0.423 107 E N 0.992 121.278 120.200 0.144 0.000 2.051 107 E HA -0.179 4.137 4.350 -0.056 0.000 0.192 107 E C 1.832 178.488 176.600 0.093 0.000 0.991 107 E CA 1.174 57.635 56.400 0.102 0.000 0.799 107 E CB 0.033 29.775 29.700 0.071 0.000 0.748 107 E HN 0.392 nan 8.360 nan 0.000 0.449 108 Q N -0.757 119.081 119.800 0.065 0.000 2.061 108 Q HA -0.188 4.118 4.340 -0.056 0.000 0.204 108 Q C 2.014 177.960 176.000 -0.090 0.000 0.984 108 Q CA 1.843 57.609 55.803 -0.062 0.000 0.846 108 Q CB -0.200 28.427 28.738 -0.184 0.000 0.902 108 Q HN 0.361 nan 8.270 nan 0.000 0.421 109 F N -0.071 119.920 119.950 0.069 0.000 2.335 109 F HA -0.013 4.480 4.527 -0.056 0.000 0.296 109 F C 2.339 178.235 175.800 0.160 0.000 1.091 109 F CA 0.431 58.482 58.000 0.086 0.000 1.399 109 F CB 0.162 39.145 39.000 -0.028 0.000 1.067 109 F HN -0.092 nan 8.300 nan 0.000 0.520 110 R N 0.384 121.092 120.500 0.347 0.000 2.115 110 R HA -0.050 4.256 4.340 -0.056 0.000 0.230 110 R C 2.157 178.525 176.300 0.113 0.000 1.111 110 R CA 0.820 57.035 56.100 0.193 0.000 0.976 110 R CB -1.071 29.274 30.300 0.075 0.000 0.870 110 R HN 0.358 nan 8.270 nan 0.000 0.445 111 L N 0.997 122.270 121.223 0.083 0.000 2.191 111 L HA -0.151 4.155 4.340 -0.056 0.000 0.212 111 L C 1.677 178.571 176.870 0.041 0.000 1.103 111 L CA 1.065 55.930 54.840 0.042 0.000 0.769 111 L CB -0.156 41.914 42.059 0.017 0.000 0.908 111 L HN 0.053 nan 8.230 nan 0.000 0.438 112 Q N -0.675 119.158 119.800 0.056 0.000 2.320 112 Q HA 0.018 4.324 4.340 -0.056 0.000 0.201 112 Q C 0.183 176.242 176.000 0.098 0.000 0.910 112 Q CA -0.073 55.766 55.803 0.060 0.000 0.946 112 Q CB -0.248 28.518 28.738 0.045 0.000 1.062 112 Q HN 0.316 nan 8.270 nan 0.000 0.503 113 N N 1.325 120.094 118.700 0.114 0.000 2.725 113 N HA -0.137 4.570 4.740 -0.056 0.000 0.251 113 N C -1.165 174.440 175.510 0.157 0.000 1.031 113 N CA 0.712 53.833 53.050 0.118 0.000 0.720 113 N CB -1.106 37.428 38.487 0.077 0.000 0.930 113 N HN 0.076 nan 8.380 nan 0.000 0.543 114 T N 1.176 115.871 114.554 0.235 0.000 2.902 114 T HA 0.164 4.480 4.350 -0.056 0.000 0.301 114 T C 0.413 175.245 174.700 0.220 0.000 1.012 114 T CA 0.454 62.721 62.100 0.278 0.000 1.151 114 T CB 0.505 69.611 68.868 0.397 0.000 0.946 114 T HN 0.226 nan 8.240 nan 0.000 0.542 115 T N 4.202 118.877 114.554 0.201 0.000 2.792 115 T HA 0.563 4.879 4.350 -0.056 0.000 0.280 115 T C -0.272 174.553 174.700 0.207 0.000 0.990 115 T CA -0.526 61.676 62.100 0.170 0.000 0.960 115 T CB 0.620 69.579 68.868 0.151 0.000 0.939 115 T HN 0.303 nan 8.240 nan 0.000 0.439 116 I N 2.541 123.213 120.570 0.171 0.000 2.378 116 I HA 0.533 4.669 4.170 -0.056 0.000 0.291 116 I C 0.821 177.095 176.117 0.261 0.000 0.992 116 I CA -0.328 61.099 61.300 0.211 0.000 1.154 116 I CB 1.654 39.701 38.000 0.079 0.000 1.315 116 I HN 0.712 nan 8.210 nan 0.000 0.448 117 G N 5.793 114.801 108.800 0.346 0.000 2.356 117 G HA2 0.582 4.508 3.960 -0.056 0.000 0.298 117 G HA3 0.582 4.508 3.960 -0.056 0.000 0.298 117 G C -1.257 173.894 174.900 0.418 0.000 1.145 117 G CA -0.388 44.999 45.100 0.479 0.000 0.850 117 G HN 0.466 nan 8.290 nan 0.000 0.487 118 L N 2.930 124.379 121.223 0.377 0.000 2.316 118 L HA 0.552 4.858 4.340 -0.056 0.000 0.280 118 L C 0.676 177.728 176.870 0.304 0.000 1.006 118 L CA -0.491 54.497 54.840 0.247 0.000 0.836 118 L CB 1.561 43.645 42.059 0.041 0.000 1.221 118 L HN 0.600 nan 8.230 nan 0.000 0.418 119 T N 2.122 116.801 114.554 0.208 0.000 2.882 119 T HA 0.694 5.010 4.350 -0.056 0.000 0.287 119 T C -0.456 174.279 174.700 0.060 0.000 0.992 119 T CA -0.667 61.524 62.100 0.152 0.000 1.076 119 T CB 1.617 70.527 68.868 0.071 0.000 0.961 119 T HN 0.522 nan 8.240 nan 0.000 0.490 120 V N 3.378 123.289 119.914 -0.005 0.000 2.932 120 V HA 0.681 4.767 4.120 -0.056 0.000 0.307 120 V C -1.878 174.111 176.094 -0.175 0.000 1.147 120 V CA -1.218 61.022 62.300 -0.101 0.000 0.951 120 V CB 1.862 33.472 31.823 -0.356 0.000 1.031 120 V HN 0.910 nan 8.190 nan 0.000 0.426 121 F N 4.545 124.438 119.950 -0.095 0.000 2.420 121 F HA 0.822 5.315 4.527 -0.056 0.000 0.342 121 F C 0.605 176.373 175.800 -0.052 0.000 1.113 121 F CA -0.114 57.854 58.000 -0.054 0.000 1.059 121 F CB 2.099 41.014 39.000 -0.142 0.000 1.128 121 F HN 0.657 nan 8.300 nan 0.000 0.475 122 A N 5.147 128.032 122.820 0.107 0.000 2.943 122 A HA 0.649 4.935 4.320 -0.056 0.000 0.327 122 A C -1.181 176.482 177.584 0.132 0.000 1.141 122 A CA -0.392 51.723 52.037 0.130 0.000 0.773 122 A CB -0.230 18.816 19.000 0.075 0.000 1.143 122 A HN 0.451 nan 8.150 nan 0.000 0.463 123 I N 1.476 122.125 120.570 0.132 0.000 2.460 123 I HA 0.457 4.593 4.170 -0.056 0.000 0.298 123 I C 0.937 177.131 176.117 0.128 0.000 0.989 123 I CA -0.301 61.059 61.300 0.100 0.000 1.173 123 I CB 1.040 39.078 38.000 0.064 0.000 1.338 123 I HN 0.866 nan 8.210 nan 0.000 0.456 124 K N 3.151 123.613 120.400 0.104 0.000 1.791 124 K HA -0.285 4.001 4.320 -0.056 0.000 0.140 124 K C 1.026 177.714 176.600 0.147 0.000 1.312 124 K CA 1.627 57.981 56.287 0.112 0.000 0.382 124 K CB -0.748 31.817 32.500 0.107 0.000 0.635 124 K HN 0.536 nan 8.250 nan 0.000 0.838 125 K N 0.248 120.764 120.400 0.193 0.000 2.439 125 K HA -0.060 4.226 4.320 -0.056 0.000 0.197 125 K C 1.795 178.442 176.600 0.079 0.000 1.041 125 K CA 1.079 57.423 56.287 0.095 0.000 0.970 125 K CB -0.077 32.453 32.500 0.050 0.000 0.773 125 K HN 0.296 nan 8.250 nan 0.000 0.479 126 Y N 0.644 120.993 120.300 0.081 0.000 2.583 126 Y HA -0.120 4.395 4.550 -0.058 0.000 0.293 126 Y C 2.069 178.053 175.900 0.140 0.000 1.157 126 Y CA 0.048 58.288 58.100 0.233 0.000 1.315 126 Y CB -0.555 38.076 38.460 0.285 0.000 1.021 126 Y HN -0.117 nan 8.280 nan 0.000 0.536 127 V N -2.454 117.560 119.914 0.165 0.000 2.688 127 V HA -0.259 3.828 4.120 -0.056 0.000 0.256 127 V C 2.253 178.344 176.094 -0.004 0.000 1.084 127 V CA 1.577 63.921 62.300 0.073 0.000 1.103 127 V CB -1.376 30.468 31.823 0.035 0.000 0.688 127 V HN 0.287 nan 8.190 nan 0.000 0.480 128 A N -0.072 122.665 122.820 -0.137 0.000 2.070 128 A HA 0.024 4.310 4.320 -0.056 0.000 0.220 128 A C 1.879 179.307 177.584 -0.260 0.000 1.159 128 A CA 1.707 53.581 52.037 -0.272 0.000 0.656 128 A CB -0.872 17.846 19.000 -0.471 0.000 0.800 128 A HN 0.626 nan 8.150 nan 0.000 0.453 129 F N -0.659 119.282 119.950 -0.014 0.000 2.780 129 F HA 0.138 4.632 4.527 -0.054 0.000 0.299 129 F C 1.786 177.627 175.800 0.067 0.000 1.146 129 F CA 0.085 58.093 58.000 0.013 0.000 1.428 129 F CB -0.112 38.891 39.000 0.004 0.000 1.115 129 F HN 0.107 nan 8.300 nan 0.000 0.583 130 L N 0.245 121.579 121.223 0.186 0.000 2.093 130 L HA -0.225 4.081 4.340 -0.056 0.000 0.208 130 L C 2.602 179.574 176.870 0.170 0.000 1.085 130 L CA 1.388 56.317 54.840 0.148 0.000 0.755 130 L CB -0.473 41.617 42.059 0.051 0.000 0.904 130 L HN 0.095 nan 8.230 nan 0.000 0.435 131 K N 0.393 120.856 120.400 0.106 0.000 2.009 131 K HA -0.257 4.029 4.320 -0.056 0.000 0.210 131 K C 2.149 178.816 176.600 0.112 0.000 1.049 131 K CA 1.757 58.089 56.287 0.075 0.000 0.929 131 K CB -0.170 32.352 32.500 0.037 0.000 0.714 131 K HN 0.093 nan 8.250 nan 0.000 0.440 132 L N 0.655 121.967 121.223 0.150 0.000 2.109 132 L HA -0.040 4.266 4.340 -0.056 0.000 0.207 132 L C 2.033 179.031 176.870 0.213 0.000 1.086 132 L CA 1.322 56.258 54.840 0.159 0.000 0.760 132 L CB -0.557 41.597 42.059 0.158 0.000 0.910 132 L HN 0.268 nan 8.230 nan 0.000 0.437 133 F N -0.286 119.745 119.950 0.135 0.000 2.095 133 F HA -0.260 4.232 4.527 -0.058 0.000 0.298 133 F C 1.975 177.873 175.800 0.162 0.000 1.104 133 F CA 2.063 60.171 58.000 0.181 0.000 1.232 133 F CB -0.215 38.873 39.000 0.146 0.000 0.987 133 F HN 0.039 nan 8.300 nan 0.000 0.475 134 L N -0.107 121.249 121.223 0.223 0.000 2.072 134 L HA -0.139 4.168 4.340 -0.056 0.000 0.205 134 L C 2.396 179.221 176.870 -0.075 0.000 1.079 134 L CA 1.401 56.210 54.840 -0.052 0.000 0.752 134 L CB -0.753 41.243 42.059 -0.105 0.000 0.906 134 L HN 0.152 nan 8.230 nan 0.000 0.436 135 E N -0.205 119.996 120.200 0.002 0.000 2.085 135 E HA -0.225 4.091 4.350 -0.056 0.000 0.194 135 E C 2.130 178.735 176.600 0.008 0.000 0.994 135 E CA 2.014 58.416 56.400 0.003 0.000 0.801 135 E CB -0.107 29.611 29.700 0.030 0.000 0.743 135 E HN 0.582 nan 8.360 nan 0.000 0.453 136 T N -1.276 113.318 114.554 0.065 0.000 2.942 136 T HA 0.097 4.413 4.350 -0.056 0.000 0.265 136 T C 2.060 176.799 174.700 0.065 0.000 1.062 136 T CA 0.719 62.911 62.100 0.154 0.000 1.139 136 T CB -0.046 69.010 68.868 0.314 0.000 0.883 136 T HN 0.140 nan 8.240 nan 0.000 0.468 137 A N 1.969 124.719 122.820 -0.116 0.000 1.933 137 A HA -0.092 4.194 4.320 -0.056 0.000 0.218 137 A C 2.431 179.903 177.584 -0.187 0.000 1.175 137 A CA 1.369 53.109 52.037 -0.495 0.000 0.628 137 A CB -0.544 18.194 19.000 -0.437 0.000 0.814 137 A HN 0.427 nan 8.150 nan 0.000 0.444 138 E N 0.187 120.350 120.200 -0.063 0.000 2.153 138 E HA -0.143 4.173 4.350 -0.056 0.000 0.194 138 E C 1.830 178.362 176.600 -0.114 0.000 0.988 138 E CA 1.164 57.548 56.400 -0.027 0.000 0.811 138 E CB -0.211 29.483 29.700 -0.012 0.000 0.746 138 E HN 0.681 nan 8.360 nan 0.000 0.466 139 K N -0.609 119.668 120.400 -0.206 0.000 2.228 139 K HA -0.030 4.256 4.320 -0.056 0.000 0.202 139 K C 1.419 177.715 176.600 -0.507 0.000 1.051 139 K CA 0.783 56.833 56.287 -0.395 0.000 0.960 139 K CB 0.228 32.379 32.500 -0.582 0.000 0.743 139 K HN 0.179 nan 8.250 nan 0.000 0.458 140 H N -2.398 116.613 119.070 -0.097 0.000 3.643 140 H HA 0.104 4.627 4.556 -0.055 0.000 0.256 140 H C -0.715 174.457 175.328 -0.260 0.000 1.107 140 H CA -0.338 55.643 56.048 -0.112 0.000 1.175 140 H CB 0.423 30.187 29.762 0.004 0.000 1.519 140 H HN -0.023 nan 8.280 nan 0.000 0.565 141 F N 3.448 123.108 119.950 -0.484 0.000 2.391 141 F HA 0.305 4.797 4.527 -0.058 0.000 0.359 141 F C 0.663 176.265 175.800 -0.330 0.000 1.122 141 F CA -0.675 56.988 58.000 -0.561 0.000 1.120 141 F CB 0.481 38.924 39.000 -0.929 0.000 1.142 141 F HN -0.056 nan 8.300 nan 0.000 0.483 142 M N 4.852 123.970 119.600 -0.803 0.000 2.461 142 M HA -0.178 4.268 4.480 -0.056 0.000 0.203 142 M C -0.646 175.539 176.300 -0.191 0.000 0.428 142 M CA 0.339 55.274 55.300 -0.608 0.000 0.509 142 M CB -2.868 29.199 32.600 -0.889 0.000 1.851 142 M HN 0.175 nan 8.290 nan 0.000 0.834 143 V N 0.288 120.128 119.914 -0.123 0.000 2.585 143 V HA 0.440 4.526 4.120 -0.056 0.000 0.296 143 V C 1.703 177.767 176.094 -0.049 0.000 1.035 143 V CA 1.406 63.667 62.300 -0.066 0.000 1.084 143 V CB 0.944 32.739 31.823 -0.046 0.000 0.953 143 V HN 0.936 nan 8.190 nan 0.000 0.483 144 G N 3.114 111.850 108.800 -0.107 0.000 2.213 144 G HA2 -0.175 3.751 3.960 -0.056 0.000 0.236 144 G HA3 -0.175 3.751 3.960 -0.056 0.000 0.236 144 G C 0.187 174.862 174.900 -0.375 0.000 0.991 144 G CA 0.005 44.971 45.100 -0.223 0.000 0.629 144 G HN 0.712 nan 8.290 nan 0.000 0.517 145 H N 0.253 119.270 119.070 -0.088 0.000 2.559 145 H HA 0.516 5.039 4.556 -0.056 0.000 0.343 145 H C 0.561 175.845 175.328 -0.072 0.000 1.209 145 H CA -0.592 55.410 56.048 -0.077 0.000 1.287 145 H CB 0.824 30.507 29.762 -0.132 0.000 1.650 145 H HN 0.195 nan 8.280 nan 0.000 0.567 146 R N 0.805 121.363 120.500 0.098 0.000 2.347 146 R HA 0.353 4.660 4.340 -0.056 0.000 0.304 146 R C -0.734 175.583 176.300 0.028 0.000 1.072 146 R CA -0.294 55.834 56.100 0.047 0.000 0.980 146 R CB 0.560 30.903 30.300 0.071 0.000 0.986 146 R HN 0.151 nan 8.270 nan 0.000 0.448 147 V N 2.673 122.566 119.914 -0.036 0.000 2.709 147 V HA 0.249 4.335 4.120 -0.056 0.000 0.308 147 V C -0.943 175.068 176.094 -0.138 0.000 1.062 147 V CA -0.823 61.419 62.300 -0.096 0.000 0.901 147 V CB 1.967 33.653 31.823 -0.228 0.000 1.003 147 V HN 0.785 nan 8.190 nan 0.000 0.425 148 H N 2.999 121.956 119.070 -0.189 0.000 2.658 148 H HA 0.579 5.101 4.556 -0.057 0.000 0.337 148 H C -1.507 173.579 175.328 -0.404 0.000 1.009 148 H CA -0.518 55.354 56.048 -0.293 0.000 1.231 148 H CB 1.144 30.793 29.762 -0.189 0.000 1.508 148 H HN 0.617 nan 8.280 nan 0.000 0.517 149 Y N 3.953 124.193 120.300 -0.100 0.000 2.304 149 Y HA 0.186 4.701 4.550 -0.057 0.000 0.328 149 Y C -0.700 175.030 175.900 -0.283 0.000 1.123 149 Y CA -0.403 57.648 58.100 -0.082 0.000 1.218 149 Y CB 0.724 39.163 38.460 -0.035 0.000 1.207 149 Y HN 0.559 nan 8.280 nan 0.000 0.495 150 Y N 1.646 122.064 120.300 0.197 0.000 2.338 150 Y HA 0.455 4.971 4.550 -0.057 0.000 0.328 150 Y C -0.673 175.082 175.900 -0.242 0.000 0.965 150 Y CA -1.133 56.903 58.100 -0.106 0.000 1.208 150 Y CB 1.194 39.494 38.460 -0.267 0.000 1.132 150 Y HN 0.252 nan 8.280 nan 0.000 0.469 151 V N 5.298 125.110 119.914 -0.170 0.000 2.348 151 V HA 0.236 4.322 4.120 -0.056 0.000 0.270 151 V C -0.479 175.418 176.094 -0.328 0.000 1.037 151 V CA -0.691 61.498 62.300 -0.185 0.000 0.872 151 V CB -0.220 31.529 31.823 -0.125 0.000 1.002 151 V HN 0.474 nan 8.190 nan 0.000 0.464 152 F N 3.386 123.061 119.950 -0.458 0.000 2.411 152 F HA 0.613 5.106 4.527 -0.056 0.000 0.355 152 F C 0.633 176.273 175.800 -0.267 0.000 1.117 152 F CA 0.087 57.799 58.000 -0.479 0.000 1.139 152 F CB 1.692 40.063 39.000 -1.048 0.000 1.120 152 F HN 0.444 nan 8.300 nan 0.000 0.493 153 T N 1.387 115.950 114.554 0.015 0.000 2.889 153 T HA 0.226 4.543 4.350 -0.056 0.000 0.315 153 T C -0.074 174.651 174.700 0.042 0.000 1.291 153 T CA -0.772 61.348 62.100 0.034 0.000 1.028 153 T CB 1.122 69.990 68.868 0.001 0.000 1.235 153 T HN 0.602 nan 8.240 nan 0.000 0.491 154 D N 1.961 122.392 120.400 0.052 0.000 2.339 154 D HA 0.088 4.695 4.640 -0.056 0.000 0.217 154 D C 0.261 176.576 176.300 0.025 0.000 1.050 154 D CA 0.244 54.269 54.000 0.041 0.000 0.856 154 D CB 0.256 41.084 40.800 0.047 0.000 0.922 154 D HN 0.556 nan 8.370 nan 0.000 0.518 155 Q N 0.214 120.025 119.800 0.018 0.000 3.244 155 Q HA 0.264 4.570 4.340 -0.056 0.000 0.249 155 Q C -2.187 173.811 176.000 -0.004 0.000 0.951 155 Q CA -1.546 54.262 55.803 0.008 0.000 0.740 155 Q CB 2.148 30.894 28.738 0.012 0.000 1.334 155 Q HN -0.060 nan 8.270 nan 0.000 0.448 156 P HA -0.227 nan 4.420 nan 0.000 0.216 156 P C 1.042 178.328 177.300 -0.023 0.000 1.150 156 P CA 1.310 64.395 63.100 -0.024 0.000 0.843 156 P CB 0.299 31.983 31.700 -0.027 0.000 0.787 157 A N -0.455 122.355 122.820 -0.017 0.000 2.178 157 A HA 0.002 4.288 4.320 -0.056 0.000 0.218 157 A C 2.063 179.637 177.584 -0.017 0.000 1.157 157 A CA 1.640 53.667 52.037 -0.017 0.000 0.689 157 A CB -1.235 17.758 19.000 -0.013 0.000 0.787 157 A HN 0.229 nan 8.150 nan 0.000 0.465 158 A N -0.800 122.011 122.820 -0.015 0.000 2.308 158 A HA 0.437 4.723 4.320 -0.056 0.000 0.217 158 A C 0.671 178.245 177.584 -0.017 0.000 1.216 158 A CA -0.021 52.008 52.037 -0.015 0.000 0.864 158 A CB -0.132 18.862 19.000 -0.010 0.000 0.902 158 A HN 0.205 nan 8.150 nan 0.000 0.499 159 V N 3.857 123.757 119.914 -0.022 0.000 2.450 159 V HA 0.123 4.209 4.120 -0.056 0.000 0.281 159 V C -1.842 174.234 176.094 -0.030 0.000 1.019 159 V CA -1.123 61.159 62.300 -0.030 0.000 1.062 159 V CB 0.084 31.881 31.823 -0.043 0.000 0.979 159 V HN 0.408 nan 8.190 nan 0.000 0.477 160 P HA 0.193 nan 4.420 nan 0.000 0.271 160 P C -0.489 176.791 177.300 -0.034 0.000 1.218 160 P CA -0.396 62.690 63.100 -0.024 0.000 0.780 160 P CB 0.617 32.309 31.700 -0.014 0.000 0.901 161 R N 1.552 122.034 120.500 -0.030 0.000 2.593 161 R HA 0.348 4.654 4.340 -0.056 0.000 0.282 161 R C -0.396 175.884 176.300 -0.033 0.000 1.300 161 R CA -0.556 55.524 56.100 -0.034 0.000 1.221 161 R CB 0.141 30.425 30.300 -0.027 0.000 1.157 161 R HN 0.287 nan 8.270 nan 0.000 0.555 162 V N 2.334 122.221 119.914 -0.045 0.000 2.481 162 V HA 0.166 4.252 4.120 -0.056 0.000 0.286 162 V C 0.607 176.678 176.094 -0.038 0.000 1.042 162 V CA -0.507 61.767 62.300 -0.042 0.000 0.928 162 V CB 1.970 33.756 31.823 -0.062 0.000 0.986 162 V HN 0.610 nan 8.190 nan 0.000 0.462 163 T N 6.727 121.265 114.554 -0.027 0.000 2.832 163 T HA 0.508 4.824 4.350 -0.056 0.000 0.296 163 T C -0.176 174.516 174.700 -0.012 0.000 0.968 163 T CA -0.047 62.041 62.100 -0.020 0.000 1.107 163 T CB 0.176 69.034 68.868 -0.017 0.000 0.916 163 T HN 0.333 nan 8.240 nan 0.000 0.517 164 L N 2.117 123.338 121.223 -0.003 0.000 2.330 164 L HA 0.649 4.955 4.340 -0.056 0.000 0.271 164 L C 1.219 178.092 176.870 0.006 0.000 1.013 164 L CA -1.264 53.589 54.840 0.022 0.000 0.816 164 L CB 1.250 43.339 42.059 0.049 0.000 1.287 164 L HN 0.708 nan 8.230 nan 0.000 0.435 165 G N 0.041 108.846 108.800 0.009 0.000 2.667 165 G HA2 0.189 4.116 3.960 -0.056 0.000 0.250 165 G HA3 0.189 4.116 3.960 -0.056 0.000 0.250 165 G C -0.041 174.850 174.900 -0.015 0.000 1.212 165 G CA -0.209 44.885 45.100 -0.009 0.000 0.874 165 G HN 0.519 nan 8.290 nan 0.000 0.561 166 T N -1.005 113.535 114.554 -0.022 0.000 2.932 166 T HA 0.395 4.711 4.350 -0.056 0.000 0.312 166 T C 1.593 176.275 174.700 -0.031 0.000 1.071 166 T CA 1.736 63.821 62.100 -0.025 0.000 1.128 166 T CB 0.028 68.881 68.868 -0.024 0.000 0.984 166 T HN 2.025 nan 8.240 nan 0.000 0.549 167 G N 3.660 112.441 108.800 -0.031 0.000 2.143 167 G HA2 -0.219 3.708 3.960 -0.056 0.000 0.248 167 G HA3 -0.219 3.708 3.960 -0.056 0.000 0.248 167 G C 0.041 174.912 174.900 -0.048 0.000 0.991 167 G CA 0.324 45.406 45.100 -0.032 0.000 0.689 167 G HN 0.849 nan 8.290 nan 0.000 0.522 168 R N -0.323 120.142 120.500 -0.059 0.000 2.628 168 R HA 0.682 4.988 4.340 -0.056 0.000 0.288 168 R C -0.341 175.891 176.300 -0.112 0.000 0.980 168 R CA -0.674 55.375 56.100 -0.085 0.000 0.891 168 R CB 1.638 31.922 30.300 -0.028 0.000 1.188 168 R HN 0.339 nan 8.270 nan 0.000 0.450 169 Q N 1.807 121.464 119.800 -0.239 0.000 2.456 169 Q HA 0.558 4.865 4.340 -0.056 0.000 0.283 169 Q C -1.529 174.255 176.000 -0.360 0.000 1.084 169 Q CA -1.093 54.487 55.803 -0.370 0.000 0.801 169 Q CB 3.388 31.722 28.738 -0.673 0.000 1.434 169 Q HN 0.392 nan 8.270 nan 0.000 0.419 170 L N 0.214 121.290 121.223 -0.245 0.000 2.410 170 L HA 0.615 4.921 4.340 -0.056 0.000 0.270 170 L C -1.432 175.387 176.870 -0.084 0.000 0.983 170 L CA -0.165 54.627 54.840 -0.081 0.000 0.822 170 L CB 2.247 44.302 42.059 -0.007 0.000 1.285 170 L HN 0.555 nan 8.230 nan 0.000 0.409 171 S N 2.802 118.488 115.700 -0.023 0.000 2.513 171 S HA 0.663 5.099 4.470 -0.056 0.000 0.299 171 S C -0.917 173.637 174.600 -0.076 0.000 1.087 171 S CA -0.554 57.643 58.200 -0.005 0.000 1.012 171 S CB 2.151 65.405 63.200 0.091 0.000 1.044 171 S HN 0.378 nan 8.310 nan 0.000 0.485 172 V N 3.868 123.723 119.914 -0.098 0.000 2.370 172 V HA 0.429 4.515 4.120 -0.056 0.000 0.283 172 V C -0.685 175.301 176.094 -0.181 0.000 1.023 172 V CA -0.512 61.705 62.300 -0.139 0.000 0.857 172 V CB 0.848 32.613 31.823 -0.097 0.000 0.985 172 V HN 0.681 nan 8.190 nan 0.000 0.443 173 L N 4.618 125.662 121.223 -0.297 0.000 2.294 173 L HA 0.543 4.849 4.340 -0.056 0.000 0.283 173 L C 0.264 177.023 176.870 -0.184 0.000 1.015 173 L CA -0.294 54.355 54.840 -0.318 0.000 0.831 173 L CB 1.520 43.174 42.059 -0.676 0.000 1.217 173 L HN 0.636 nan 8.230 nan 0.000 0.420 174 E N 3.092 123.247 120.200 -0.075 0.000 2.316 174 E HA 0.339 4.655 4.350 -0.056 0.000 0.275 174 E C -0.679 175.949 176.600 0.046 0.000 1.029 174 E CA -0.581 55.812 56.400 -0.012 0.000 0.871 174 E CB 1.616 31.312 29.700 -0.007 0.000 1.022 174 E HN 0.441 nan 8.360 nan 0.000 0.418 175 V N 1.694 121.655 119.914 0.079 0.000 2.612 175 V HA 0.981 5.067 4.120 -0.056 0.000 0.301 175 V C 0.243 176.382 176.094 0.075 0.000 1.046 175 V CA 0.491 62.860 62.300 0.116 0.000 0.946 175 V CB 0.927 32.850 31.823 0.166 0.000 1.003 175 V HN 0.925 nan 8.190 nan 0.000 0.459 186 M N 1.579 121.139 119.600 -0.066 0.000 2.619 186 M HA 0.194 4.640 4.480 -0.056 0.000 0.251 186 M C 1.837 178.041 176.300 -0.160 0.000 1.106 186 M CA 0.603 55.862 55.300 -0.068 0.000 1.086 186 M CB -0.170 32.438 32.600 0.013 0.000 1.465 186 M HN 0.352 nan 8.290 nan 0.000 0.506 187 R N 1.318 121.704 120.500 -0.189 0.000 2.073 187 R HA -0.166 4.140 4.340 -0.056 0.000 0.234 187 R C 2.267 178.350 176.300 -0.363 0.000 1.134 187 R CA 1.830 57.797 56.100 -0.223 0.000 0.952 187 R CB -0.204 29.986 30.300 -0.184 0.000 0.850 187 R HN 0.322 nan 8.270 nan 0.000 0.433 188 R N -0.183 119.995 120.500 -0.535 0.000 2.073 188 R HA -0.121 4.185 4.340 -0.056 0.000 0.234 188 R C 1.930 177.998 176.300 -0.387 0.000 1.134 188 R CA 1.881 57.491 56.100 -0.817 0.000 0.952 188 R CB -0.235 29.495 30.300 -0.950 0.000 0.850 188 R HN 0.220 nan 8.270 nan 0.000 0.433 189 M N 1.033 120.477 119.600 -0.260 0.000 2.117 189 M HA -0.140 4.306 4.480 -0.056 0.000 0.262 189 M C 2.197 178.347 176.300 -0.250 0.000 1.065 189 M CA 1.722 56.917 55.300 -0.175 0.000 1.114 189 M CB -1.042 31.481 32.600 -0.129 0.000 1.361 189 M HN 0.387 nan 8.290 nan 0.000 0.408 190 E N 0.423 120.361 120.200 -0.437 0.000 2.051 190 E HA -0.215 4.101 4.350 -0.056 0.000 0.192 190 E C 2.269 178.694 176.600 -0.292 0.000 0.991 190 E CA 2.289 58.264 56.400 -0.708 0.000 0.799 190 E CB 0.055 29.353 29.700 -0.670 0.000 0.748 190 E HN 0.428 nan 8.360 nan 0.000 0.449 191 M N 0.363 119.858 119.600 -0.174 0.000 2.200 191 M HA 0.058 4.504 4.480 -0.056 0.000 0.265 191 M C 2.292 178.604 176.300 0.020 0.000 1.066 191 M CA 1.284 56.567 55.300 -0.028 0.000 1.127 191 M CB -1.040 31.560 32.600 -0.001 0.000 1.379 191 M HN 0.205 nan 8.290 nan 0.000 0.420 192 I N -0.145 120.407 120.570 -0.030 0.000 2.315 192 I HA -0.221 3.915 4.170 -0.056 0.000 0.248 192 I C 2.892 179.113 176.117 0.173 0.000 1.117 192 I CA 1.507 62.868 61.300 0.103 0.000 1.404 192 I CB -0.452 37.604 38.000 0.093 0.000 1.071 192 I HN 0.574 nan 8.210 nan 0.000 0.419 193 S N 0.822 116.550 115.700 0.047 0.000 2.359 193 S HA -0.290 4.146 4.470 -0.056 0.000 0.224 193 S C 1.897 176.524 174.600 0.045 0.000 1.035 193 S CA 2.284 60.500 58.200 0.027 0.000 1.018 193 S CB -0.313 62.883 63.200 -0.007 0.000 0.876 193 S HN 0.514 nan 8.310 nan 0.000 0.448 194 D N 0.058 120.495 120.400 0.062 0.000 2.084 194 D HA -0.149 4.457 4.640 -0.056 0.000 0.194 194 D C 1.817 178.176 176.300 0.098 0.000 0.990 194 D CA 1.581 55.624 54.000 0.072 0.000 0.826 194 D CB -0.672 40.185 40.800 0.094 0.000 0.971 194 D HN 0.525 nan 8.370 nan 0.000 0.453 195 F N 1.193 121.166 119.950 0.038 0.000 2.171 195 F HA -0.155 4.338 4.527 -0.056 0.000 0.300 195 F C 2.380 178.099 175.800 -0.135 0.000 1.090 195 F CA 2.181 60.203 58.000 0.036 0.000 1.293 195 F CB -0.577 38.574 39.000 0.251 0.000 1.013 195 F HN 0.054 nan 8.300 nan 0.000 0.486 196 S N -0.486 115.124 115.700 -0.149 0.000 2.474 196 S HA -0.150 4.286 4.470 -0.056 0.000 0.235 196 S C 1.451 175.838 174.600 -0.356 0.000 0.997 196 S CA 1.204 59.213 58.200 -0.318 0.000 0.949 196 S CB -0.714 62.463 63.200 -0.037 0.000 0.766 196 S HN 0.698 nan 8.310 nan 0.000 0.517 197 E N 0.418 120.444 120.200 -0.288 0.000 2.479 197 E HA 0.145 4.461 4.350 -0.056 0.000 0.193 197 E C 0.029 176.422 176.600 -0.344 0.000 1.049 197 E CA -0.229 56.022 56.400 -0.248 0.000 0.870 197 E CB 0.278 29.894 29.700 -0.139 0.000 0.944 197 E HN 0.325 nan 8.360 nan 0.000 0.492 198 R N 1.728 121.885 120.500 -0.571 0.000 2.490 198 R HA 0.105 4.411 4.340 -0.056 0.000 0.280 198 R C 1.341 177.201 176.300 -0.733 0.000 1.077 198 R CA -0.075 55.580 56.100 -0.742 0.000 1.065 198 R CB 0.453 29.956 30.300 -1.328 0.000 1.003 198 R HN 0.158 nan 8.270 nan 0.000 0.470 199 R N 2.914 123.142 120.500 -0.454 0.000 2.237 199 R HA -0.106 4.200 4.340 -0.056 0.000 0.219 199 R C 1.680 177.841 176.300 -0.231 0.000 1.080 199 R CA 1.165 57.099 56.100 -0.275 0.000 0.995 199 R CB -0.939 29.283 30.300 -0.130 0.000 0.875 199 R HN 0.684 nan 8.270 nan 0.000 0.462 200 F N 0.152 120.031 119.950 -0.118 0.000 2.546 200 F HA 0.177 4.670 4.527 -0.057 0.000 0.298 200 F C 1.420 177.141 175.800 -0.132 0.000 1.120 200 F CA 0.221 58.165 58.000 -0.092 0.000 1.456 200 F CB -0.428 38.535 39.000 -0.061 0.000 1.088 200 F HN -0.170 nan 8.300 nan 0.000 0.572 201 L N 1.207 122.201 121.223 -0.381 0.000 2.627 201 L HA 0.015 4.321 4.340 -0.056 0.000 0.233 201 L C 2.354 179.144 176.870 -0.133 0.000 1.144 201 L CA 0.449 55.143 54.840 -0.242 0.000 0.892 201 L CB -0.812 40.967 42.059 -0.466 0.000 1.039 201 L HN 0.377 nan 8.230 nan 0.000 0.442 202 S N -0.542 115.099 115.700 -0.098 0.000 2.402 202 S HA -0.195 4.242 4.470 -0.056 0.000 0.233 202 S C 1.648 176.235 174.600 -0.023 0.000 1.030 202 S CA 1.068 59.230 58.200 -0.065 0.000 1.003 202 S CB -0.127 63.047 63.200 -0.043 0.000 0.813 202 S HN 0.390 nan 8.310 nan 0.000 0.477 203 E N 0.812 121.024 120.200 0.020 0.000 2.442 203 E HA 0.279 4.596 4.350 -0.056 0.000 0.195 203 E C 0.066 176.701 176.600 0.058 0.000 1.030 203 E CA -0.061 56.367 56.400 0.046 0.000 0.869 203 E CB 0.040 29.788 29.700 0.080 0.000 0.857 203 E HN 0.420 nan 8.360 nan 0.000 0.505 204 V N 2.540 122.485 119.914 0.052 0.000 2.498 204 V HA 0.037 4.123 4.120 -0.056 0.000 0.279 204 V C 1.029 177.131 176.094 0.013 0.000 1.048 204 V CA -0.057 62.292 62.300 0.081 0.000 0.967 204 V CB 1.545 33.433 31.823 0.108 0.000 0.988 204 V HN 0.027 nan 8.190 nan 0.000 0.473 205 D N 2.386 122.798 120.400 0.020 0.000 2.259 205 D HA 0.076 4.682 4.640 -0.056 0.000 0.216 205 D C -0.216 175.861 176.300 -0.372 0.000 0.961 205 D CA 1.328 55.227 54.000 -0.168 0.000 0.878 205 D CB 0.446 41.178 40.800 -0.114 0.000 1.009 205 D HN 0.553 nan 8.370 nan 0.000 0.490 206 Y N -0.179 120.187 120.300 0.111 0.000 2.499 206 Y HA 0.484 5.000 4.550 -0.056 0.000 0.347 206 Y C -0.202 175.793 175.900 0.158 0.000 0.987 206 Y CA -0.851 57.328 58.100 0.132 0.000 1.044 206 Y CB 2.129 40.672 38.460 0.138 0.000 1.245 206 Y HN -0.329 nan 8.280 nan 0.000 0.461 207 L N 3.017 124.431 121.223 0.318 0.000 2.346 207 L HA 0.753 5.059 4.340 -0.056 0.000 0.276 207 L C -1.121 175.900 176.870 0.252 0.000 1.006 207 L CA -1.092 53.911 54.840 0.273 0.000 0.817 207 L CB 1.819 44.003 42.059 0.209 0.000 1.272 207 L HN 0.335 nan 8.230 nan 0.000 0.421 208 V N 1.603 121.668 119.914 0.251 0.000 2.487 208 V HA 0.375 4.461 4.120 -0.056 0.000 0.298 208 V C -0.716 175.380 176.094 0.004 0.000 1.028 208 V CA -0.525 61.918 62.300 0.237 0.000 0.860 208 V CB 1.862 33.941 31.823 0.427 0.000 0.991 208 V HN 0.829 nan 8.190 nan 0.000 0.427 209 C N 5.579 124.733 119.300 -0.244 0.000 2.316 209 C HA 0.781 5.207 4.460 -0.056 0.000 0.324 209 C C 0.069 174.835 174.990 -0.373 0.000 1.226 209 C CA -0.808 57.952 59.018 -0.429 0.000 1.450 209 C CB 0.406 27.545 27.740 -1.001 0.000 2.123 209 C HN 0.768 nan 8.230 nan 0.000 0.454 210 V N -0.154 119.654 119.914 -0.177 0.000 3.040 210 V HA 0.689 4.776 4.120 -0.056 0.000 0.312 210 V C -0.738 175.372 176.094 0.026 0.000 1.115 210 V CA -0.560 61.692 62.300 -0.080 0.000 0.998 210 V CB 1.623 33.360 31.823 -0.144 0.000 1.042 210 V HN 0.557 nan 8.190 nan 0.000 0.433 211 D N 0.711 121.162 120.400 0.085 0.000 2.362 211 D HA 0.309 4.915 4.640 -0.056 0.000 0.242 211 D C 0.636 176.920 176.300 -0.028 0.000 1.132 211 D CA 0.152 54.162 54.000 0.016 0.000 0.907 211 D CB 1.988 42.775 40.800 -0.022 0.000 1.195 211 D HN 0.466 nan 8.370 nan 0.000 0.429 212 V N 1.249 121.083 119.914 -0.135 0.000 3.174 212 V HA -0.074 4.012 4.120 -0.056 0.000 0.254 212 V C 0.320 176.307 176.094 -0.177 0.000 1.120 212 V CA 0.695 62.837 62.300 -0.263 0.000 1.114 212 V CB -0.149 31.573 31.823 -0.169 0.000 0.756 212 V HN 0.551 nan 8.190 nan 0.000 0.467 213 D N 1.005 121.167 120.400 -0.397 0.000 2.934 213 D HA 0.161 4.768 4.640 -0.056 0.000 0.237 213 D C 0.025 175.999 176.300 -0.543 0.000 1.158 213 D CA 0.156 53.571 54.000 -0.975 0.000 0.971 213 D CB 0.042 40.084 40.800 -1.263 0.000 1.123 213 D HN 0.250 nan 8.370 nan 0.000 0.467 214 M N 0.701 120.121 119.600 -0.299 0.000 2.622 214 M HA 0.348 4.795 4.480 -0.056 0.000 0.276 214 M C -0.647 175.554 176.300 -0.166 0.000 1.265 214 M CA -0.517 54.540 55.300 -0.406 0.000 0.850 214 M CB 2.635 34.718 32.600 -0.862 0.000 1.720 214 M HN 0.203 nan 8.290 nan 0.000 0.465 215 E N 0.469 120.507 120.200 -0.269 0.000 2.340 215 E HA 0.684 5.000 4.350 -0.056 0.000 0.273 215 E C -1.716 174.859 176.600 -0.040 0.000 0.891 215 E CA -0.694 55.682 56.400 -0.040 0.000 0.757 215 E CB 1.948 31.680 29.700 0.054 0.000 1.231 215 E HN 0.351 nan 8.360 nan 0.000 0.439 216 F N 1.432 121.508 119.950 0.211 0.000 2.438 216 F HA 0.350 4.844 4.527 -0.054 0.000 0.356 216 F C 1.510 177.351 175.800 0.068 0.000 1.099 216 F CA -0.420 57.704 58.000 0.207 0.000 1.185 216 F CB 1.054 40.171 39.000 0.196 0.000 1.115 216 F HN 0.397 nan 8.300 nan 0.000 0.526 217 R N 0.476 120.987 120.500 0.018 0.000 2.373 217 R HA 0.164 4.470 4.340 -0.056 0.000 0.221 217 R C -0.418 175.545 176.300 -0.562 0.000 0.893 217 R CA 0.074 56.066 56.100 -0.179 0.000 1.049 217 R CB 0.407 30.655 30.300 -0.086 0.000 1.119 217 R HN 0.566 nan 8.270 nan 0.000 0.535 218 D N -0.979 119.047 120.400 -0.623 0.000 2.692 218 D HA 0.020 4.626 4.640 -0.056 0.000 0.303 218 D C -1.436 174.782 176.300 -0.137 0.000 1.278 218 D CA -0.836 52.900 54.000 -0.440 0.000 0.852 218 D CB 0.883 41.599 40.800 -0.139 0.000 1.375 218 D HN -0.029 nan 8.370 nan 0.000 0.453 219 H N -0.130 118.949 119.070 0.014 0.000 3.125 219 H HA 0.356 4.878 4.556 -0.057 0.000 0.310 219 H C -0.846 174.559 175.328 0.129 0.000 0.980 219 H CA 0.793 56.919 56.048 0.129 0.000 1.422 219 H CB 0.270 30.113 29.762 0.135 0.000 1.432 219 H HN -0.048 nan 8.280 nan 0.000 0.577 220 V N 6.140 125.862 119.914 -0.321 0.000 2.447 220 V HA 0.551 4.637 4.120 -0.056 0.000 0.292 220 V C 0.632 176.394 176.094 -0.553 0.000 1.021 220 V CA 0.200 62.438 62.300 -0.104 0.000 0.850 220 V CB 1.266 33.321 31.823 0.385 0.000 1.005 220 V HN 1.054 nan 8.190 nan 0.000 0.426 221 G N 2.158 110.592 108.800 -0.610 0.000 3.135 221 G HA2 0.515 4.441 3.960 -0.056 0.000 0.278 221 G HA3 0.515 4.441 3.960 -0.056 0.000 0.278 221 G C 0.788 175.359 174.900 -0.548 0.000 1.302 221 G CA 0.217 44.964 45.100 -0.588 0.000 0.880 221 G HN 0.846 nan 8.290 nan 0.000 0.574 222 V N -0.393 119.149 119.914 -0.620 0.000 3.026 222 V HA -0.036 4.050 4.120 -0.056 0.000 0.265 222 V C 2.227 177.794 176.094 -0.880 0.000 1.121 222 V CA 2.295 64.003 62.300 -0.985 0.000 1.142 222 V CB -0.662 30.331 31.823 -1.384 0.000 0.730 222 V HN 0.745 nan 8.190 nan 0.000 0.503 223 E N 2.842 122.665 120.200 -0.629 0.000 2.267 223 E HA -0.258 4.058 4.350 -0.056 0.000 0.197 223 E C 1.987 178.172 176.600 -0.692 0.000 0.998 223 E CA 2.134 58.117 56.400 -0.695 0.000 0.830 223 E CB -0.693 28.210 29.700 -1.328 0.000 0.751 223 E HN 0.884 nan 8.360 nan 0.000 0.491 224 I N -1.567 118.543 120.570 -0.767 0.000 3.059 224 I HA 0.132 4.268 4.170 -0.056 0.000 0.270 224 I C 0.916 176.522 176.117 -0.852 0.000 1.238 224 I CA -0.149 60.586 61.300 -0.942 0.000 1.478 224 I CB -0.094 37.234 38.000 -1.119 0.000 1.097 224 I HN -0.148 nan 8.210 nan 0.000 0.455 225 L N 1.821 122.594 121.223 -0.751 0.000 2.349 225 L HA 0.455 4.761 4.340 -0.056 0.000 0.275 225 L C 0.208 176.898 176.870 -0.301 0.000 1.115 225 L CA 0.241 54.648 54.840 -0.722 0.000 0.820 225 L CB 1.171 42.457 42.059 -1.288 0.000 1.135 225 L HN 0.239 nan 8.230 nan 0.000 0.445 226 T N 1.838 116.377 114.554 -0.024 0.000 2.717 226 T HA 0.224 4.540 4.350 -0.056 0.000 0.315 226 T C -2.404 172.545 174.700 0.414 0.000 1.746 226 T CA -0.644 61.594 62.100 0.229 0.000 1.001 226 T CB 1.427 70.377 68.868 0.137 0.000 1.673 226 T HN 0.186 nan 8.240 nan 0.000 0.498 227 P HA 0.160 nan 4.420 nan 0.000 0.216 227 P C -0.373 177.075 177.300 0.246 0.000 1.150 227 P CA 0.663 63.927 63.100 0.274 0.000 0.837 227 P CB 0.182 31.994 31.700 0.186 0.000 0.786 228 L N -1.049 120.321 121.223 0.244 0.000 2.543 228 L HA 0.510 4.817 4.340 -0.056 0.000 0.265 228 L C -1.563 175.449 176.870 0.237 0.000 0.945 228 L CA -1.252 53.695 54.840 0.178 0.000 0.869 228 L CB 0.998 43.144 42.059 0.146 0.000 1.294 228 L HN -0.140 nan 8.230 nan 0.000 0.405 229 F N 2.168 122.168 119.950 0.084 0.000 2.588 229 F HA 1.015 5.507 4.527 -0.059 0.000 0.310 229 F C -0.067 175.735 175.800 0.003 0.000 1.082 229 F CA -0.440 57.567 58.000 0.011 0.000 0.929 229 F CB 1.579 40.536 39.000 -0.072 0.000 1.254 229 F HN 0.647 nan 8.300 nan 0.000 0.455 230 G N 0.134 109.004 108.800 0.116 0.000 2.714 230 G HA2 0.635 4.561 3.960 -0.056 0.000 0.292 230 G HA3 0.635 4.561 3.960 -0.056 0.000 0.292 230 G C -1.785 173.263 174.900 0.248 0.000 1.308 230 G CA -1.140 43.995 45.100 0.059 0.000 0.964 230 G HN 0.755 nan 8.290 nan 0.000 0.484 231 T N 0.955 115.681 114.554 0.286 0.000 2.824 231 T HA 0.418 4.734 4.350 -0.056 0.000 0.282 231 T C 0.138 174.965 174.700 0.212 0.000 0.993 231 T CA -0.349 61.838 62.100 0.145 0.000 0.967 231 T CB 1.341 70.251 68.868 0.069 0.000 0.960 231 T HN 0.337 nan 8.240 nan 0.000 0.441 232 L N 3.342 124.598 121.223 0.054 0.000 2.513 232 L HA 0.165 4.471 4.340 -0.056 0.000 0.272 232 L C 0.931 177.932 176.870 0.217 0.000 1.187 232 L CA -0.342 54.536 54.840 0.063 0.000 0.895 232 L CB -0.038 41.997 42.059 -0.040 0.000 1.147 232 L HN 0.722 nan 8.230 nan 0.000 0.483 233 H N 6.221 125.413 119.070 0.203 0.000 2.928 233 H HA 0.025 4.548 4.556 -0.054 0.000 0.338 233 H C -1.413 174.104 175.328 0.316 0.000 1.047 233 H CA -1.026 55.191 56.048 0.282 0.000 1.435 233 H CB 1.123 31.163 29.762 0.464 0.000 1.428 233 H HN 0.360 nan 8.280 nan 0.000 0.590 234 P HA -0.088 nan 4.420 nan 0.000 0.223 234 P C 0.722 178.185 177.300 0.272 0.000 1.151 234 P CA 0.867 64.148 63.100 0.301 0.000 0.787 234 P CB 0.459 32.029 31.700 -0.215 0.000 0.788 235 S N -1.554 114.295 115.700 0.249 0.000 2.558 235 S HA 0.165 4.602 4.470 -0.056 0.000 0.217 235 S C 0.808 174.960 174.600 -0.746 0.000 0.975 235 S CA 0.406 58.363 58.200 -0.405 0.000 0.912 235 S CB -0.505 62.266 63.200 -0.715 0.000 0.776 235 S HN 0.159 nan 8.310 nan 0.000 0.526 236 F N -0.700 119.293 119.950 0.071 0.000 2.856 236 F HA 0.239 4.730 4.527 -0.060 0.000 0.338 236 F C 1.249 177.146 175.800 0.162 0.000 1.100 236 F CA -0.983 57.026 58.000 0.015 0.000 1.150 236 F CB -0.075 38.838 39.000 -0.145 0.000 1.101 236 F HN 0.235 nan 8.300 nan 0.000 0.548 237 Y N -0.884 119.611 120.300 0.324 0.000 2.352 237 Y HA 0.185 4.759 4.550 0.038 0.000 0.292 237 Y C 1.882 177.989 175.900 0.345 0.000 1.136 237 Y CA 1.132 59.439 58.100 0.346 0.000 1.227 237 Y CB -1.134 37.516 38.460 0.316 0.000 0.991 237 Y HN -0.019 nan 8.280 nan 0.000 0.545 238 G N 0.071 108.684 108.800 -0.311 0.000 3.141 238 G HA2 0.154 4.080 3.960 -0.056 0.000 0.218 238 G HA3 0.154 4.080 3.960 -0.056 0.000 0.218 238 G C -0.065 174.844 174.900 0.015 0.000 1.170 238 G CA -0.111 44.917 45.100 -0.119 0.000 0.769 238 G HN 0.283 nan 8.290 nan 0.000 0.546 239 S N -0.162 115.622 115.700 0.140 0.000 2.616 239 S HA 0.662 5.098 4.470 -0.056 0.000 0.277 239 S C 0.699 175.269 174.600 -0.049 0.000 1.234 239 S CA -0.166 58.096 58.200 0.104 0.000 1.028 239 S CB 1.405 64.782 63.200 0.295 0.000 0.988 239 S HN 0.545 nan 8.310 nan 0.000 0.522 240 S N 0.771 116.355 115.700 -0.194 0.000 2.617 240 S HA 0.315 4.751 4.470 -0.056 0.000 0.269 240 S C 1.257 175.380 174.600 -0.795 0.000 1.292 240 S CA -0.629 57.357 58.200 -0.356 0.000 1.010 240 S CB 0.144 nan 63.200 nan 0.000 0.944 240 S HN 0.748 nan 8.310 nan 0.000 0.536 241 R N 0.154 120.112 120.500 -0.904 0.000 2.120 241 R HA -0.104 4.202 4.340 -0.056 0.000 0.234 241 R C 0.874 176.764 176.300 -0.683 0.000 1.123 241 R CA 1.867 57.195 56.100 -1.287 0.000 0.975 241 R CB -0.532 29.444 30.300 -0.541 0.000 0.866 241 R HN 0.666 nan 8.270 nan 0.000 0.446 242 E N 1.574 121.549 120.200 -0.374 0.000 2.265 242 E HA -0.085 4.231 4.350 -0.056 0.000 0.196 242 E C 1.859 178.346 176.600 -0.189 0.000 0.996 242 E CA 1.370 57.651 56.400 -0.200 0.000 0.832 242 E CB -0.146 29.481 29.700 -0.122 0.000 0.756 242 E HN 0.563 nan 8.360 nan 0.000 0.491 243 A N 0.459 123.129 122.820 -0.250 0.000 2.123 243 A HA 0.105 4.392 4.320 -0.056 0.000 0.214 243 A C 0.493 177.997 177.584 -0.132 0.000 1.152 243 A CA -0.277 51.681 52.037 -0.131 0.000 0.728 243 A CB -0.385 18.578 19.000 -0.062 0.000 0.814 243 A HN 0.184 nan 8.150 nan 0.000 0.464 244 F N 1.179 120.874 119.950 -0.425 0.000 2.607 244 F HA 0.051 4.536 4.527 -0.070 0.000 0.374 244 F C 1.544 176.864 175.800 -0.800 0.000 1.104 244 F CA 0.353 57.820 58.000 -0.888 0.000 1.296 244 F CB 0.738 39.059 39.000 -1.133 0.000 1.085 244 F HN 0.163 nan 8.300 nan 0.000 0.584 245 T N 1.049 115.060 114.554 -0.906 0.000 3.467 245 T HA 0.186 4.502 4.350 -0.056 0.000 0.232 245 T C -0.120 174.605 174.700 0.042 0.000 0.876 245 T CA -0.399 61.478 62.100 -0.372 0.000 0.939 245 T CB -1.237 67.437 68.868 -0.323 0.000 1.165 245 T HN 0.348 nan 8.240 nan 0.000 0.615 246 Y N 0.948 121.322 120.300 0.123 0.000 2.607 246 Y HA 0.148 4.673 4.550 -0.042 0.000 0.348 246 Y C 1.195 177.168 175.900 0.121 0.000 1.261 246 Y CA -1.146 57.064 58.100 0.183 0.000 1.480 246 Y CB 0.421 38.952 38.460 0.119 0.000 1.358 246 Y HN 0.262 nan 8.280 nan 0.000 0.630 247 E N 1.868 122.219 120.200 0.252 0.000 2.415 247 E HA -0.030 4.286 4.350 -0.056 0.000 0.260 247 E C -0.014 176.706 176.600 0.200 0.000 1.016 247 E CA 0.081 56.566 56.400 0.142 0.000 0.924 247 E CB 0.461 30.182 29.700 0.036 0.000 0.961 247 E HN 0.387 nan 8.360 nan 0.000 0.459 248 R N 3.734 124.362 120.500 0.213 0.000 2.397 248 R HA 0.188 4.494 4.340 -0.056 0.000 0.241 248 R C -0.050 176.442 176.300 0.321 0.000 0.914 248 R CA -0.029 56.253 56.100 0.304 0.000 1.071 248 R CB 0.081 30.497 30.300 0.193 0.000 1.116 248 R HN 0.386 nan 8.270 nan 0.000 0.524 249 R N 1.716 122.318 120.500 0.170 0.000 2.267 249 R HA 0.156 4.462 4.340 -0.056 0.000 0.319 249 R C -1.681 174.495 176.300 -0.206 0.000 1.067 249 R CA -1.593 54.496 56.100 -0.018 0.000 0.936 249 R CB 0.698 30.985 30.300 -0.022 0.000 1.006 249 R HN -0.164 nan 8.270 nan 0.000 0.452 250 P HA -0.180 nan 4.420 nan 0.000 0.225 250 P C 0.480 177.571 177.300 -0.347 0.000 1.148 250 P CA 0.948 63.485 63.100 -0.937 0.000 0.779 250 P CB 0.297 31.471 31.700 -0.876 0.000 0.780 251 Q N -1.065 118.620 119.800 -0.192 0.000 2.482 251 Q HA 0.077 4.383 4.340 -0.056 0.000 0.209 251 Q C 0.656 176.635 176.000 -0.035 0.000 0.961 251 Q CA 0.447 56.194 55.803 -0.093 0.000 0.945 251 Q CB -0.557 28.140 28.738 -0.068 0.000 1.012 251 Q HN 0.117 nan 8.270 nan 0.000 0.515 252 S N 0.592 116.285 115.700 -0.012 0.000 2.541 252 S HA 0.176 4.612 4.470 -0.056 0.000 0.283 252 S C 0.864 175.515 174.600 0.085 0.000 1.196 252 S CA -0.479 57.748 58.200 0.046 0.000 1.062 252 S CB 1.200 64.425 63.200 0.042 0.000 1.009 252 S HN -0.003 nan 8.310 nan 0.000 0.502 253 Q N 2.856 122.725 119.800 0.116 0.000 2.297 253 Q HA -0.038 4.269 4.340 -0.056 0.000 0.208 253 Q C 1.888 177.944 176.000 0.094 0.000 0.981 253 Q CA 1.619 57.503 55.803 0.135 0.000 0.876 253 Q CB -0.761 28.088 28.738 0.185 0.000 0.921 253 Q HN 0.797 nan 8.270 nan 0.000 0.446 254 A N -0.401 122.395 122.820 -0.040 0.000 2.238 254 A HA -0.040 4.246 4.320 -0.056 0.000 0.208 254 A C 0.371 177.916 177.584 -0.066 0.000 1.177 254 A CA -0.426 51.484 52.037 -0.211 0.000 0.804 254 A CB -0.552 18.080 19.000 -0.614 0.000 0.823 254 A HN 0.290 nan 8.150 nan 0.000 0.482 255 Y N 0.739 120.985 120.300 -0.089 0.000 2.717 255 Y HA 0.326 4.843 4.550 -0.055 0.000 0.330 255 Y C -0.321 175.529 175.900 -0.082 0.000 1.217 255 Y CA -0.195 57.869 58.100 -0.060 0.000 1.506 255 Y CB 0.003 38.442 38.460 -0.035 0.000 1.268 255 Y HN 0.197 nan 8.280 nan 0.000 0.561 256 I N 9.235 129.380 120.570 -0.708 0.000 2.478 256 I HA 0.307 4.443 4.170 -0.056 0.000 0.287 256 I C -2.367 173.286 176.117 -0.773 0.000 1.042 256 I CA -2.345 58.510 61.300 -0.743 0.000 1.067 256 I CB 1.975 39.601 38.000 -0.624 0.000 1.233 256 I HN 0.524 nan 8.210 nan 0.000 0.431 257 P HA 0.091 nan 4.420 nan 0.000 0.268 257 P C 0.137 177.389 177.300 -0.079 0.000 1.208 257 P CA -0.238 62.675 63.100 -0.312 0.000 0.777 257 P CB 0.704 32.315 31.700 -0.149 0.000 0.875 258 K N 1.253 121.661 120.400 0.013 0.000 2.218 258 K HA -0.178 4.108 4.320 -0.056 0.000 0.205 258 K C 1.022 177.628 176.600 0.009 0.000 1.046 258 K CA 1.835 58.140 56.287 0.029 0.000 0.933 258 K CB -0.447 32.069 32.500 0.027 0.000 0.728 258 K HN 0.596 nan 8.250 nan 0.000 0.454 259 D N -0.489 119.909 120.400 -0.002 0.000 2.342 259 D HA 0.013 4.619 4.640 -0.056 0.000 0.221 259 D C -0.259 176.035 176.300 -0.010 0.000 1.101 259 D CA -0.009 53.985 54.000 -0.010 0.000 0.837 259 D CB 0.017 40.812 40.800 -0.010 0.000 0.938 259 D HN 0.119 nan 8.370 nan 0.000 0.508 260 E N -0.379 119.819 120.200 -0.003 0.000 2.263 260 E HA 0.664 4.980 4.350 -0.056 0.000 0.264 260 E C -0.275 176.390 176.600 0.108 0.000 0.923 260 E CA -1.211 55.185 56.400 -0.007 0.000 0.802 260 E CB 2.124 31.771 29.700 -0.089 0.000 1.228 260 E HN 0.193 nan 8.360 nan 0.000 0.417 261 G N 1.549 110.410 108.800 0.101 0.000 2.653 261 G HA2 -0.085 3.841 3.960 -0.056 0.000 0.656 261 G HA3 -0.085 3.841 3.960 -0.056 0.000 0.656 261 G C -0.549 174.485 174.900 0.224 0.000 1.419 261 G CA -0.711 44.557 45.100 0.280 0.000 0.862 261 G HN 0.515 nan 8.290 nan 0.000 0.639 262 D N 0.133 120.632 120.400 0.164 0.000 2.290 262 D HA 0.240 4.846 4.640 -0.056 0.000 0.224 262 D C 0.704 176.791 176.300 -0.355 0.000 0.967 262 D CA 1.339 55.267 54.000 -0.120 0.000 0.893 262 D CB 0.355 41.154 40.800 -0.002 0.000 1.037 262 D HN 0.342 nan 8.370 nan 0.000 0.477 263 F N -1.429 118.657 119.950 0.227 0.000 2.685 263 F HA 0.316 4.802 4.527 -0.069 0.000 0.315 263 F C -1.056 174.364 175.800 -0.633 0.000 1.126 263 F CA -1.382 56.527 58.000 -0.153 0.000 0.950 263 F CB 1.805 40.511 39.000 -0.490 0.000 1.360 263 F HN -0.312 nan 8.300 nan 0.000 0.469 264 Y N 1.886 121.605 120.300 -0.968 0.000 2.369 264 Y HA 0.484 5.004 4.550 -0.050 0.000 0.337 264 Y C -1.290 174.397 175.900 -0.354 0.000 0.961 264 Y CA -1.113 56.455 58.100 -0.886 0.000 1.186 264 Y CB 0.265 37.865 38.460 -1.434 0.000 1.139 264 Y HN 0.359 nan 8.280 nan 0.000 0.494 265 Y N 5.833 125.934 120.300 -0.332 0.000 2.310 265 Y HA 0.331 4.854 4.550 -0.045 0.000 0.326 265 Y C 0.431 176.222 175.900 -0.181 0.000 1.151 265 Y CA -0.719 57.306 58.100 -0.124 0.000 1.195 265 Y CB 1.058 39.494 38.460 -0.040 0.000 1.210 265 Y HN 0.550 nan 8.280 nan 0.000 0.483 266 M N 1.424 121.143 119.600 0.199 0.000 2.314 266 M HA 0.355 4.801 4.480 -0.056 0.000 0.342 266 M C 1.233 177.645 176.300 0.187 0.000 1.171 266 M CA 0.030 55.431 55.300 0.168 0.000 1.098 266 M CB 1.113 33.725 32.600 0.020 0.000 1.559 266 M HN 0.960 nan 8.290 nan 0.000 0.459 267 G N 1.526 110.425 108.800 0.165 0.000 2.679 267 G HA2 0.042 3.968 3.960 -0.056 0.000 0.212 267 G HA3 0.042 3.968 3.960 -0.056 0.000 0.212 267 G C 0.825 175.916 174.900 0.318 0.000 1.137 267 G CA 0.695 45.927 45.100 0.220 0.000 0.787 267 G HN 0.825 nan 8.290 nan 0.000 0.534 268 A N -0.539 122.434 122.820 0.255 0.000 2.275 268 A HA 0.598 4.884 4.320 -0.056 0.000 0.212 268 A C 0.182 177.967 177.584 0.336 0.000 1.201 268 A CA -0.168 51.998 52.037 0.214 0.000 0.843 268 A CB -0.019 19.049 19.000 0.113 0.000 0.873 268 A HN 0.405 nan 8.150 nan 0.000 0.492 269 F N 0.543 120.631 119.950 0.230 0.000 3.240 269 F HA 0.449 4.943 4.527 -0.056 0.000 0.370 269 F C -1.419 174.528 175.800 0.245 0.000 1.271 269 F CA -1.467 56.659 58.000 0.211 0.000 1.224 269 F CB 0.770 39.956 39.000 0.309 0.000 1.624 269 F HN 0.183 nan 8.300 nan 0.000 0.658 270 F N 3.042 123.193 119.950 0.336 0.000 2.692 270 F HA 1.046 5.539 4.527 -0.058 0.000 0.320 270 F C -0.352 175.127 175.800 -0.534 0.000 1.123 270 F CA -0.675 57.218 58.000 -0.177 0.000 0.961 270 F CB 1.575 40.469 39.000 -0.177 0.000 1.383 270 F HN 0.535 nan 8.300 nan 0.000 0.483 271 G N -1.034 107.129 108.800 -1.063 0.000 2.335 271 G HA2 0.655 4.581 3.960 -0.056 0.000 0.291 271 G HA3 0.655 4.581 3.960 -0.056 0.000 0.291 271 G C -0.876 173.676 174.900 -0.580 0.000 1.261 271 G CA 0.090 44.745 45.100 -0.741 0.000 0.871 271 G HN 2.129 nan 8.290 nan 0.000 0.491 272 G N -1.346 107.480 108.800 0.043 0.000 2.351 272 G HA2 0.618 4.544 3.960 -0.056 0.000 0.279 272 G HA3 0.618 4.544 3.960 -0.056 0.000 0.279 272 G C 0.099 175.239 174.900 0.400 0.000 1.297 272 G CA 0.836 46.107 45.100 0.285 0.000 0.886 272 G HN 2.168 nan 8.290 nan 0.000 0.493 273 S N -0.727 115.149 115.700 0.292 0.000 2.589 273 S HA 0.362 4.799 4.470 -0.056 0.000 0.265 273 S C 1.629 176.234 174.600 0.009 0.000 1.342 273 S CA 0.266 58.475 58.200 0.016 0.000 1.005 273 S CB 1.420 64.578 63.200 -0.070 0.000 0.909 273 S HN 1.379 nan 8.310 nan 0.000 0.555 274 V N 1.752 121.627 119.914 -0.066 0.000 2.324 274 V HA -0.245 3.841 4.120 -0.056 0.000 0.250 274 V C 2.947 179.012 176.094 -0.049 0.000 1.060 274 V CA 2.480 64.751 62.300 -0.049 0.000 1.042 274 V CB -1.266 30.497 31.823 -0.100 0.000 0.650 274 V HN 1.020 nan 8.190 nan 0.000 0.450 275 Q N -0.490 119.276 119.800 -0.057 0.000 2.096 275 Q HA -0.242 4.064 4.340 -0.056 0.000 0.204 275 Q C 2.256 178.244 176.000 -0.021 0.000 0.982 275 Q CA 1.792 57.569 55.803 -0.044 0.000 0.850 275 Q CB -0.063 28.650 28.738 -0.041 0.000 0.901 275 Q HN 0.597 nan 8.270 nan 0.000 0.422 276 E N -0.278 119.926 120.200 0.007 0.000 2.150 276 E HA -0.111 4.205 4.350 -0.056 0.000 0.193 276 E C 2.093 178.691 176.600 -0.003 0.000 0.985 276 E CA 0.853 57.268 56.400 0.025 0.000 0.814 276 E CB -0.017 29.726 29.700 0.071 0.000 0.752 276 E HN 0.256 nan 8.360 nan 0.000 0.466 277 V N 1.454 121.376 119.914 0.013 0.000 2.453 277 V HA -0.238 3.848 4.120 -0.056 0.000 0.247 277 V C 2.374 178.455 176.094 -0.022 0.000 1.048 277 V CA 1.449 63.761 62.300 0.021 0.000 1.049 277 V CB -0.447 31.426 31.823 0.082 0.000 0.672 277 V HN 0.235 nan 8.190 nan 0.000 0.457 278 Q N -0.170 119.610 119.800 -0.034 0.000 2.077 278 Q HA -0.257 4.049 4.340 -0.056 0.000 0.206 278 Q C 2.499 178.448 176.000 -0.085 0.000 0.989 278 Q CA 1.989 57.759 55.803 -0.055 0.000 0.853 278 Q CB -0.251 28.449 28.738 -0.063 0.000 0.907 278 Q HN 0.582 nan 8.270 nan 0.000 0.418 279 R N 0.276 120.721 120.500 -0.092 0.000 2.081 279 R HA -0.107 4.199 4.340 -0.056 0.000 0.235 279 R C 2.413 178.534 176.300 -0.299 0.000 1.131 279 R CA 1.138 57.169 56.100 -0.116 0.000 0.960 279 R CB -0.416 29.858 30.300 -0.043 0.000 0.856 279 R HN 0.264 nan 8.270 nan 0.000 0.436 280 L N 0.892 121.828 121.223 -0.478 0.000 2.027 280 L HA -0.164 4.142 4.340 -0.056 0.000 0.206 280 L C 2.401 178.876 176.870 -0.659 0.000 1.074 280 L CA 2.025 56.213 54.840 -1.087 0.000 0.745 280 L CB -0.464 41.127 42.059 -0.779 0.000 0.898 280 L HN 0.323 nan 8.230 nan 0.000 0.433 281 T N -2.801 111.556 114.554 -0.327 0.000 2.857 281 T HA -0.222 4.094 4.350 -0.056 0.000 0.266 281 T C 1.989 176.616 174.700 -0.121 0.000 1.048 281 T CA 1.124 63.110 62.100 -0.189 0.000 1.139 281 T CB -0.448 68.389 68.868 -0.051 0.000 0.874 281 T HN 0.370 nan 8.240 nan 0.000 0.455 282 R N 1.554 121.993 120.500 -0.102 0.000 2.083 282 R HA 0.015 4.321 4.340 -0.056 0.000 0.237 282 R C 2.683 178.945 176.300 -0.064 0.000 1.137 282 R CA 1.530 57.609 56.100 -0.036 0.000 0.951 282 R CB -0.823 29.452 30.300 -0.041 0.000 0.851 282 R HN 0.471 nan 8.270 nan 0.000 0.434 283 A N 0.171 122.913 122.820 -0.129 0.000 1.898 283 A HA -0.155 4.131 4.320 -0.056 0.000 0.216 283 A C 2.473 180.017 177.584 -0.067 0.000 1.181 283 A CA 1.513 53.513 52.037 -0.061 0.000 0.620 283 A CB -0.877 18.143 19.000 0.034 0.000 0.819 283 A HN 0.602 nan 8.150 nan 0.000 0.442 284 C N -1.709 117.503 119.300 -0.147 0.000 2.446 284 C HA -0.052 4.374 4.460 -0.056 0.000 0.277 284 C C 2.657 177.565 174.990 -0.136 0.000 1.275 284 C CA 1.237 60.182 59.018 -0.122 0.000 1.727 284 C CB -1.404 26.236 27.740 -0.166 0.000 2.010 284 C HN 0.830 nan 8.230 nan 0.000 0.486 285 H N 1.110 120.069 119.070 -0.186 0.000 2.321 285 H HA -0.118 4.404 4.556 -0.057 0.000 0.300 285 H C 2.191 177.432 175.328 -0.145 0.000 1.087 285 H CA 1.951 57.900 56.048 -0.164 0.000 1.319 285 H CB -0.476 29.216 29.762 -0.116 0.000 1.379 285 H HN 0.520 nan 8.280 nan 0.000 0.501 286 Q N -0.392 119.249 119.800 -0.264 0.000 2.084 286 Q HA -0.111 4.195 4.340 -0.056 0.000 0.202 286 Q C 2.514 178.398 176.000 -0.194 0.000 0.978 286 Q CA 1.308 56.943 55.803 -0.279 0.000 0.844 286 Q CB -0.161 28.483 28.738 -0.157 0.000 0.898 286 Q HN 0.607 nan 8.270 nan 0.000 0.426 287 A N 0.707 123.440 122.820 -0.145 0.000 1.898 287 A HA -0.161 4.125 4.320 -0.056 0.000 0.216 287 A C 2.040 179.496 177.584 -0.212 0.000 1.181 287 A CA 1.253 53.236 52.037 -0.089 0.000 0.620 287 A CB -0.445 18.597 19.000 0.069 0.000 0.819 287 A HN 0.282 nan 8.150 nan 0.000 0.442 288 M N -1.215 118.129 119.600 -0.427 0.000 2.213 288 M HA -0.109 4.337 4.480 -0.056 0.000 0.263 288 M C 2.289 178.497 176.300 -0.154 0.000 1.062 288 M CA 1.451 56.528 55.300 -0.372 0.000 1.105 288 M CB -0.376 32.024 32.600 -0.335 0.000 1.385 288 M HN 0.427 nan 8.290 nan 0.000 0.417 289 M N -0.861 118.632 119.600 -0.178 0.000 2.200 289 M HA -0.133 4.314 4.480 -0.056 0.000 0.265 289 M C 2.119 178.367 176.300 -0.087 0.000 1.066 289 M CA 0.994 56.211 55.300 -0.139 0.000 1.127 289 M CB -0.293 32.168 32.600 -0.231 0.000 1.379 289 M HN 0.101 nan 8.290 nan 0.000 0.420 290 V N 0.637 120.504 119.914 -0.079 0.000 2.261 290 V HA -0.292 3.794 4.120 -0.056 0.000 0.246 290 V C 1.734 177.823 176.094 -0.009 0.000 1.047 290 V CA 2.075 64.354 62.300 -0.036 0.000 1.015 290 V CB -0.691 31.120 31.823 -0.021 0.000 0.642 290 V HN 0.376 nan 8.190 nan 0.000 0.446 291 D N -0.700 119.709 120.400 0.015 0.000 2.123 291 D HA -0.206 4.400 4.640 -0.056 0.000 0.196 291 D C 2.191 178.504 176.300 0.021 0.000 0.992 291 D CA 1.534 55.560 54.000 0.043 0.000 0.833 291 D CB -0.239 40.625 40.800 0.107 0.000 0.954 291 D HN 0.562 nan 8.370 nan 0.000 0.455 292 Q N 0.220 120.023 119.800 0.005 0.000 2.050 292 Q HA -0.168 4.138 4.340 -0.056 0.000 0.202 292 Q C 2.055 178.054 176.000 -0.002 0.000 0.980 292 Q CA 1.731 57.536 55.803 0.003 0.000 0.840 292 Q CB -0.136 28.600 28.738 -0.004 0.000 0.898 292 Q HN 0.213 nan 8.270 nan 0.000 0.424 293 A N 1.108 123.921 122.820 -0.011 0.000 1.948 293 A HA -0.196 4.090 4.320 -0.056 0.000 0.220 293 A C 1.600 179.179 177.584 -0.007 0.000 1.177 293 A CA 1.757 53.788 52.037 -0.012 0.000 0.636 293 A CB -0.518 18.471 19.000 -0.019 0.000 0.815 293 A HN 0.477 nan 8.150 nan 0.000 0.449 294 N N -0.644 118.054 118.700 -0.004 0.000 2.383 294 N HA 0.159 4.865 4.740 -0.056 0.000 0.192 294 N C 1.011 176.520 175.510 -0.002 0.000 1.141 294 N CA 0.916 53.964 53.050 -0.004 0.000 0.851 294 N CB 0.071 38.557 38.487 -0.002 0.000 0.976 294 N HN 0.621 nan 8.380 nan 0.000 0.465 295 G N 0.245 109.045 108.800 0.001 0.000 2.273 295 G HA2 -0.251 3.675 3.960 -0.056 0.000 0.280 295 G HA3 -0.251 3.675 3.960 -0.056 0.000 0.280 295 G C 0.057 174.959 174.900 0.004 0.000 1.047 295 G CA 0.736 45.837 45.100 0.002 0.000 0.869 295 G HN 0.472 nan 8.290 nan 0.000 0.502 296 I N -1.263 119.315 120.570 0.012 0.000 2.647 296 I HA 0.952 5.088 4.170 -0.056 0.000 0.295 296 I C -0.290 175.848 176.117 0.035 0.000 1.078 296 I CA -0.955 60.354 61.300 0.015 0.000 1.048 296 I CB 1.931 nan 38.000 nan 0.000 1.239 296 I HN 0.457 nan 8.210 nan 0.000 0.421 297 E N 4.126 124.341 120.200 0.025 0.000 2.218 297 E HA 0.771 5.087 4.350 -0.056 0.000 0.263 297 E C -0.049 176.537 176.600 -0.023 0.000 0.879 297 E CA -0.076 56.350 56.400 0.043 0.000 0.762 297 E CB 1.767 31.505 29.700 0.064 0.000 1.166 297 E HN 1.579 nan 8.360 nan 0.000 0.415 298 A N 3.638 126.462 122.820 0.007 0.000 2.483 298 A HA 0.085 4.371 4.320 -0.056 0.000 0.238 298 A C 1.388 178.800 177.584 -0.287 0.000 1.070 298 A CA 0.265 52.247 52.037 -0.091 0.000 0.770 298 A CB 0.599 19.540 19.000 -0.099 0.000 1.008 298 A HN 0.830 nan 8.150 nan 0.000 0.497 299 V N 1.129 120.892 119.914 -0.252 0.000 2.324 299 V HA -0.199 3.887 4.120 -0.056 0.000 0.250 299 V C 1.035 176.630 176.094 -0.833 0.000 1.060 299 V CA 2.072 64.109 62.300 -0.438 0.000 1.042 299 V CB -0.383 31.290 31.823 -0.250 0.000 0.650 299 V HN 0.848 nan 8.190 nan 0.000 0.450 300 W N -0.604 120.563 121.300 -0.222 0.000 2.390 300 W HA 0.471 5.101 4.660 -0.050 0.000 0.397 300 W C 0.968 177.459 176.519 -0.046 0.000 0.839 300 W CA 0.049 57.327 57.345 -0.112 0.000 2.576 300 W CB -0.137 29.386 29.460 0.105 0.000 1.346 300 W HN 0.537 nan 8.180 nan 0.000 0.708 301 H N -0.683 118.497 119.070 0.183 0.000 1.452 301 H HA -0.362 4.160 4.556 -0.056 0.000 0.090 301 H C 1.612 177.089 175.328 0.249 0.000 1.382 301 H CA 1.796 57.952 56.048 0.180 0.000 1.901 301 H CB -1.016 28.821 29.762 0.124 0.000 2.257 301 H HN 0.184 nan 8.280 nan 0.000 0.961 302 D N 0.615 121.208 120.400 0.322 0.000 2.263 302 D HA -0.129 4.477 4.640 -0.056 0.000 0.208 302 D C 1.644 178.040 176.300 0.160 0.000 0.971 302 D CA 1.705 55.827 54.000 0.203 0.000 0.867 302 D CB -0.529 40.306 40.800 0.057 0.000 0.929 302 D HN 0.698 nan 8.370 nan 0.000 0.492 303 E N 0.254 120.573 120.200 0.198 0.000 2.204 303 E HA -0.133 4.183 4.350 -0.056 0.000 0.194 303 E C 1.477 178.140 176.600 0.106 0.000 0.989 303 E CA 0.943 57.423 56.400 0.133 0.000 0.824 303 E CB 0.061 29.883 29.700 0.202 0.000 0.756 303 E HN 0.174 nan 8.360 nan 0.000 0.477 304 S N -0.434 115.362 115.700 0.159 0.000 2.383 304 S HA -0.118 4.318 4.470 -0.056 0.000 0.227 304 S C 1.506 176.051 174.600 -0.091 0.000 1.026 304 S CA 1.152 59.389 58.200 0.061 0.000 0.981 304 S CB -0.285 62.905 63.200 -0.017 0.000 0.818 304 S HN 0.462 nan 8.310 nan 0.000 0.472 305 H N 0.544 119.637 119.070 0.038 0.000 2.395 305 H HA 0.091 4.614 4.556 -0.055 0.000 0.299 305 H C 2.022 177.335 175.328 -0.025 0.000 1.070 305 H CA 1.083 57.135 56.048 0.007 0.000 1.356 305 H CB -0.188 29.571 29.762 -0.005 0.000 1.401 305 H HN 0.168 nan 8.280 nan 0.000 0.524 306 L N 0.618 121.851 121.223 0.017 0.000 2.046 306 L HA -0.148 4.158 4.340 -0.056 0.000 0.208 306 L C 1.696 178.547 176.870 -0.030 0.000 1.077 306 L CA 1.655 56.430 54.840 -0.109 0.000 0.747 306 L CB -0.511 41.415 42.059 -0.222 0.000 0.896 306 L HN 0.253 nan 8.230 nan 0.000 0.432 307 N N -0.160 118.530 118.700 -0.015 0.000 2.188 307 N HA -0.210 4.496 4.740 -0.056 0.000 0.184 307 N C 1.826 177.295 175.510 -0.069 0.000 1.018 307 N CA 1.238 54.301 53.050 0.021 0.000 0.858 307 N CB -0.052 38.447 38.487 0.020 0.000 0.989 307 N HN 0.268 nan 8.380 nan 0.000 0.426 308 K N 0.854 121.196 120.400 -0.096 0.000 2.097 308 K HA -0.140 4.146 4.320 -0.056 0.000 0.206 308 K C 1.959 178.543 176.600 -0.026 0.000 1.049 308 K CA 1.021 57.236 56.287 -0.119 0.000 0.933 308 K CB -0.725 31.722 32.500 -0.088 0.000 0.717 308 K HN 0.190 nan 8.250 nan 0.000 0.442 309 Y N 0.457 120.729 120.300 -0.046 0.000 2.181 309 Y HA -0.068 4.448 4.550 -0.058 0.000 0.288 309 Y C 1.519 177.435 175.900 0.027 0.000 1.146 309 Y CA 1.752 59.871 58.100 0.032 0.000 1.164 309 Y CB 0.043 38.478 38.460 -0.041 0.000 0.982 309 Y HN 0.011 nan 8.280 nan 0.000 0.515 310 L N -0.475 120.766 121.223 0.030 0.000 2.478 310 L HA -0.092 4.214 4.340 -0.056 0.000 0.223 310 L C 2.052 178.870 176.870 -0.087 0.000 1.140 310 L CA 0.191 54.975 54.840 -0.092 0.000 0.842 310 L CB -0.298 41.573 42.059 -0.313 0.000 0.953 310 L HN 0.316 nan 8.230 nan 0.000 0.452 311 L N -0.215 120.954 121.223 -0.089 0.000 2.072 311 L HA -0.096 4.210 4.340 -0.056 0.000 0.205 311 L C 2.592 179.286 176.870 -0.293 0.000 1.079 311 L CA 1.656 56.402 54.840 -0.157 0.000 0.752 311 L CB -0.367 41.573 42.059 -0.198 0.000 0.906 311 L HN 0.086 nan 8.230 nan 0.000 0.436 312 R N -0.938 119.341 120.500 -0.369 0.000 2.210 312 R HA 0.129 4.435 4.340 -0.056 0.000 0.203 312 R C 0.003 175.803 176.300 -0.833 0.000 1.010 312 R CA 0.448 56.207 56.100 -0.569 0.000 1.008 312 R CB -0.683 29.251 30.300 -0.610 0.000 0.923 312 R HN 0.505 nan 8.270 nan 0.000 0.469 313 H N 0.379 119.156 119.070 -0.489 0.000 2.736 313 H HA 0.315 4.837 4.556 -0.057 0.000 0.271 313 H C -0.569 174.551 175.328 -0.347 0.000 1.184 313 H CA -0.458 55.313 56.048 -0.463 0.000 1.378 313 H CB 0.852 30.176 29.762 -0.730 0.000 1.428 313 H HN -0.251 nan 8.280 nan 0.000 0.500 314 K N 4.013 124.238 120.400 -0.293 0.000 2.326 314 K HA 0.151 4.438 4.320 -0.056 0.000 0.275 314 K C -2.272 174.323 176.600 -0.009 0.000 1.018 314 K CA -1.688 54.387 56.287 -0.354 0.000 0.962 314 K CB 0.562 32.429 32.500 -1.055 0.000 0.953 314 K HN 0.379 nan 8.250 nan 0.000 0.475 315 P HA -0.012 nan 4.420 nan 0.000 0.274 315 P C 0.359 177.924 177.300 0.442 0.000 1.231 315 P CA -0.143 63.119 63.100 0.270 0.000 0.790 315 P CB 0.746 32.575 31.700 0.214 0.000 0.951 316 T N -1.729 113.009 114.554 0.308 0.000 3.067 316 T HA 0.156 4.472 4.350 -0.056 0.000 0.257 316 T C 0.565 175.385 174.700 0.200 0.000 1.105 316 T CA 0.551 62.817 62.100 0.275 0.000 1.104 316 T CB 0.031 69.027 68.868 0.213 0.000 0.925 316 T HN 0.345 nan 8.240 nan 0.000 0.498 317 K N 0.291 120.801 120.400 0.183 0.000 2.512 317 K HA 0.687 4.973 4.320 -0.056 0.000 0.263 317 K C -1.842 174.811 176.600 0.090 0.000 0.966 317 K CA -0.923 55.401 56.287 0.062 0.000 0.851 317 K CB 3.190 35.645 32.500 -0.075 0.000 1.395 317 K HN -0.123 nan 8.250 nan 0.000 0.440 318 V N 3.025 122.927 119.914 -0.020 0.000 2.487 318 V HA 0.372 4.458 4.120 -0.056 0.000 0.298 318 V C -0.435 175.505 176.094 -0.257 0.000 1.028 318 V CA -0.955 61.317 62.300 -0.047 0.000 0.860 318 V CB 1.410 33.183 31.823 -0.083 0.000 0.991 318 V HN 0.544 nan 8.190 nan 0.000 0.427 319 L N 4.177 125.209 121.223 -0.317 0.000 2.305 319 L HA 0.455 4.761 4.340 -0.056 0.000 0.281 319 L C 1.005 177.615 176.870 -0.433 0.000 1.085 319 L CA -0.046 54.467 54.840 -0.546 0.000 0.813 319 L CB 1.404 42.948 42.059 -0.859 0.000 1.157 319 L HN 0.840 nan 8.230 nan 0.000 0.436 320 S N 2.753 118.115 115.700 -0.564 0.000 2.617 320 S HA 0.248 4.684 4.470 -0.056 0.000 0.259 320 S C -1.931 172.431 174.600 -0.397 0.000 1.301 320 S CA -1.037 56.653 58.200 -0.851 0.000 0.984 320 S CB 0.635 62.731 63.200 -1.840 0.000 0.954 320 S HN 0.455 nan 8.310 nan 0.000 0.572 321 P HA 0.067 nan 4.420 nan 0.000 0.239 321 P C 0.703 177.978 177.300 -0.041 0.000 1.184 321 P CA 0.582 63.656 63.100 -0.045 0.000 0.760 321 P CB -0.152 31.595 31.700 0.077 0.000 0.884 322 E N -1.171 118.881 120.200 -0.248 0.000 2.171 322 E HA -0.222 4.094 4.350 -0.056 0.000 0.197 322 E C 0.918 177.367 176.600 -0.251 0.000 0.997 322 E CA 1.268 57.474 56.400 -0.323 0.000 0.810 322 E CB -0.563 28.905 29.700 -0.386 0.000 0.738 322 E HN 0.458 nan 8.360 nan 0.000 0.467 323 Y N -0.823 119.463 120.300 -0.024 0.000 2.511 323 Y HA 0.157 4.671 4.550 -0.060 0.000 0.279 323 Y C 0.293 176.420 175.900 0.378 0.000 1.157 323 Y CA 0.064 58.250 58.100 0.143 0.000 1.300 323 Y CB 0.734 39.099 38.460 -0.157 0.000 1.052 323 Y HN -0.047 nan 8.280 nan 0.000 0.529 324 L N 0.117 121.552 121.223 0.353 0.000 2.628 324 L HA 0.229 4.535 4.340 -0.056 0.000 0.258 324 L C -1.490 175.513 176.870 0.221 0.000 1.027 324 L CA -0.790 54.223 54.840 0.287 0.000 0.910 324 L CB 0.613 42.836 42.059 0.274 0.000 1.157 324 L HN 0.139 nan 8.230 nan 0.000 0.452 325 W N 3.356 124.579 121.300 -0.128 0.000 2.882 325 W HA 0.503 5.118 4.660 -0.074 0.000 0.345 325 W C -1.192 175.228 176.519 -0.165 0.000 1.125 325 W CA -0.566 56.691 57.345 -0.146 0.000 1.167 325 W CB 2.366 31.706 29.460 -0.201 0.000 1.431 325 W HN 0.401 nan 8.180 nan 0.000 0.543 326 D N 2.975 122.836 120.400 -0.900 0.000 2.421 326 D HA 0.079 4.685 4.640 -0.056 0.000 0.254 326 D C 0.523 176.503 176.300 -0.533 0.000 1.238 326 D CA -0.102 53.575 54.000 -0.538 0.000 0.919 326 D CB 1.738 42.270 40.800 -0.447 0.000 1.152 326 D HN 0.519 nan 8.370 nan 0.000 0.552 327 Q N 2.591 122.311 119.800 -0.133 0.000 2.123 327 Q HA -0.149 4.157 4.340 -0.056 0.000 0.199 327 Q C 1.582 177.603 176.000 0.036 0.000 0.966 327 Q CA 1.066 56.932 55.803 0.107 0.000 0.845 327 Q CB 0.340 29.182 28.738 0.174 0.000 0.907 327 Q HN 0.614 nan 8.270 nan 0.000 0.439 328 Q N 0.013 119.799 119.800 -0.023 0.000 2.084 328 Q HA -0.193 4.113 4.340 -0.056 0.000 0.202 328 Q C 2.065 178.045 176.000 -0.033 0.000 0.978 328 Q CA 1.303 57.101 55.803 -0.010 0.000 0.844 328 Q CB -0.028 28.693 28.738 -0.028 0.000 0.898 328 Q HN 0.423 nan 8.270 nan 0.000 0.426 329 L N -0.212 120.949 121.223 -0.103 0.000 2.072 329 L HA -0.031 4.275 4.340 -0.056 0.000 0.205 329 L C 1.493 178.304 176.870 -0.097 0.000 1.079 329 L CA 1.589 56.359 54.840 -0.118 0.000 0.752 329 L CB 0.152 42.101 42.059 -0.183 0.000 0.906 329 L HN 0.283 nan 8.230 nan 0.000 0.436 330 L N -1.609 119.540 121.223 -0.124 0.000 2.966 330 L HA 0.464 4.771 4.340 -0.056 0.000 0.262 330 L C 1.102 178.147 176.870 0.292 0.000 1.165 330 L CA 0.071 54.899 54.840 -0.019 0.000 0.978 330 L CB 0.012 41.848 42.059 -0.373 0.000 1.337 330 L HN 0.382 nan 8.230 nan 0.000 0.563 331 G N 0.728 109.702 108.800 0.290 0.000 2.539 331 G HA2 -0.328 3.599 3.960 -0.056 0.000 0.256 331 G HA3 -0.328 3.599 3.960 -0.056 0.000 0.256 331 G C -1.125 174.111 174.900 0.560 0.000 1.233 331 G CA 0.103 45.424 45.100 0.369 0.000 0.936 331 G HN 0.177 nan 8.290 nan 0.000 0.571 332 W N 2.899 124.336 121.300 0.228 0.000 2.387 332 W HA 0.581 5.204 4.660 -0.062 0.000 0.285 332 W C -2.242 174.298 176.519 0.034 0.000 1.011 332 W CA -2.158 55.233 57.345 0.077 0.000 1.576 332 W CB -0.080 29.396 29.460 0.028 0.000 1.540 332 W HN 0.579 nan 8.180 nan 0.000 0.383 333 P HA 0.282 nan 4.420 nan 0.000 0.274 333 P C 0.876 178.297 177.300 0.200 0.000 1.246 333 P CA 0.142 63.398 63.100 0.260 0.000 0.795 333 P CB 0.860 32.729 31.700 0.282 0.000 1.006 334 A N 1.218 124.116 122.820 0.129 0.000 1.948 334 A HA -0.178 4.108 4.320 -0.056 0.000 0.220 334 A C 1.798 179.409 177.584 0.045 0.000 1.177 334 A CA 2.370 54.448 52.037 0.068 0.000 0.636 334 A CB -1.712 17.312 19.000 0.041 0.000 0.815 334 A HN 0.504 nan 8.150 nan 0.000 0.449 335 V N -2.678 117.265 119.914 0.048 0.000 3.380 335 V HA 0.206 4.292 4.120 -0.056 0.000 0.268 335 V C 0.819 176.910 176.094 -0.005 0.000 1.168 335 V CA 0.463 62.745 62.300 -0.030 0.000 1.156 335 V CB -0.954 30.847 31.823 -0.037 0.000 0.785 335 V HN 0.349 nan 8.190 nan 0.000 0.487 336 L N 1.428 122.655 121.223 0.006 0.000 2.259 336 L HA 0.448 4.754 4.340 -0.056 0.000 0.288 336 L C 1.521 178.488 176.870 0.161 0.000 1.051 336 L CA -0.225 54.585 54.840 -0.051 0.000 0.824 336 L CB 1.062 42.832 42.059 -0.481 0.000 1.206 336 L HN 0.173 nan 8.230 nan 0.000 0.429 337 R N 1.689 122.268 120.500 0.132 0.000 2.153 337 R HA 0.074 4.380 4.340 -0.056 0.000 0.218 337 R C 0.008 176.455 176.300 0.246 0.000 1.072 337 R CA 0.817 57.019 56.100 0.171 0.000 0.990 337 R CB 0.215 30.557 30.300 0.071 0.000 0.889 337 R HN 0.486 nan 8.270 nan 0.000 0.452 338 K N 0.683 121.137 120.400 0.090 0.000 2.464 338 K HA 0.397 4.683 4.320 -0.056 0.000 0.253 338 K C -1.188 175.211 176.600 -0.335 0.000 0.933 338 K CA -0.554 55.725 56.287 -0.014 0.000 0.801 338 K CB 2.541 35.021 32.500 -0.034 0.000 1.271 338 K HN -0.110 nan 8.250 nan 0.000 0.430 339 L N 3.940 124.846 121.223 -0.528 0.000 2.301 339 L HA 0.429 4.735 4.340 -0.056 0.000 0.278 339 L C 0.921 177.593 176.870 -0.330 0.000 1.022 339 L CA -0.414 54.049 54.840 -0.627 0.000 0.854 339 L CB 0.984 42.504 42.059 -0.898 0.000 1.226 339 L HN 0.547 nan 8.230 nan 0.000 0.429 340 R N 2.188 122.537 120.500 -0.252 0.000 2.128 340 R HA 0.177 4.483 4.340 -0.056 0.000 0.211 340 R C -0.358 175.973 176.300 0.052 0.000 1.067 340 R CA 0.697 56.713 56.100 -0.140 0.000 1.010 340 R CB 0.503 30.629 30.300 -0.290 0.000 0.922 340 R HN 0.305 nan 8.270 nan 0.000 0.457 341 F N 1.652 121.510 119.950 -0.154 0.000 2.730 341 F HA 0.296 4.788 4.527 -0.057 0.000 0.335 341 F C -1.068 174.657 175.800 -0.125 0.000 1.212 341 F CA -0.900 56.964 58.000 -0.226 0.000 1.016 341 F CB 1.602 40.478 39.000 -0.206 0.000 1.290 341 F HN -0.112 nan 8.300 nan 0.000 0.495 342 T N 2.398 116.691 114.554 -0.435 0.000 2.906 342 T HA 0.872 5.188 4.350 -0.056 0.000 0.295 342 T C -0.327 174.138 174.700 -0.391 0.000 1.061 342 T CA -0.809 61.125 62.100 -0.277 0.000 1.000 342 T CB 1.649 70.446 68.868 -0.118 0.000 1.103 342 T HN 0.882 nan 8.240 nan 0.000 0.486 343 A N 1.749 124.387 122.820 -0.304 0.000 2.462 343 A HA 0.584 4.870 4.320 -0.056 0.000 0.243 343 A C 0.219 177.683 177.584 -0.201 0.000 1.076 343 A CA -0.536 51.327 52.037 -0.289 0.000 0.773 343 A CB -0.072 18.783 19.000 -0.241 0.000 1.010 343 A HN 0.869 nan 8.150 nan 0.000 0.493 344 V N 4.885 124.678 119.914 -0.201 0.000 2.439 344 V HA 0.290 4.376 4.120 -0.056 0.000 0.282 344 V C -1.644 174.423 176.094 -0.045 0.000 1.039 344 V CA -0.973 61.280 62.300 -0.079 0.000 0.913 344 V CB 0.927 32.751 31.823 0.001 0.000 0.983 344 V HN 0.906 nan 8.190 nan 0.000 0.460 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.115 63.100 0.025 0.000 0.800 345 P CB 0.000 31.712 31.700 0.020 0.000 0.726