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 1wsz_1_A DATA FIRST_RESID 63 DATA SEQUENCE MVSLPRMVYP QSKVLTPCRK DVLVVTPWLA PIVWEGTFNI DILNEQFRLQ DATA SEQUENCE NTTIGLTVFA IKKYVAFLKL FLETAEKHFM VGHRVHYYVF TDQPAAVPRV DATA SEQUENCE TLGTGRQLSV LEVXXXXXXX XXXXXXXXXX XXXCERRFLS EVDYLVCVDV DATA SEQUENCE DMEFRDHVGV EILTPLFGTL HPGFYGSSRE AFTYERRPQS QAYIPKDEGD DATA SEQUENCE FYYLGGFFGG SVQEVQRLTR ACHQAMMVDQ ANGIEAVWHD ESHLNKYLLR DATA SEQUENCE HKPTKVLSPE YLWDQQLLGW PAVLRKLRFT AVP 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 63 M HA 0.000 nan 4.480 nan 0.000 0.227 63 M C 0.000 176.294 176.300 -0.009 0.000 1.140 63 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 63 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 64 V N 2.270 122.180 119.914 -0.006 0.000 2.999 64 V HA 0.531 4.651 4.120 0.000 0.000 0.307 64 V C 0.772 176.866 176.094 0.000 0.000 1.084 64 V CA 0.040 62.340 62.300 -0.000 0.000 1.155 64 V CB 0.724 32.549 31.823 0.003 0.000 0.975 64 V HN 0.493 nan 8.190 nan 0.000 0.490 65 S N 4.264 119.967 115.700 0.005 0.000 2.580 65 S HA 0.535 5.005 4.470 0.000 0.000 0.274 65 S C -0.142 174.467 174.600 0.015 0.000 1.329 65 S CA -0.804 57.401 58.200 0.010 0.000 1.036 65 S CB 0.498 63.705 63.200 0.012 0.000 0.919 65 S HN 0.742 nan 8.310 nan 0.000 0.515 66 L N 2.804 124.041 121.223 0.022 0.000 2.464 66 L HA 0.394 4.735 4.340 0.000 0.000 0.264 66 L C -1.372 175.520 176.870 0.036 0.000 1.199 66 L CA -1.622 53.239 54.840 0.034 0.000 0.818 66 L CB -0.127 41.961 42.059 0.049 0.000 1.102 66 L HN 0.634 nan 8.230 nan 0.000 0.473 67 P HA 0.177 nan 4.420 nan 0.000 0.281 67 P C -1.075 176.251 177.300 0.043 0.000 1.281 67 P CA -0.936 62.185 63.100 0.035 0.000 0.811 67 P CB 0.696 32.415 31.700 0.032 0.000 1.154 68 R N 0.944 121.461 120.500 0.028 0.000 2.538 68 R HA 0.248 4.588 4.340 0.000 0.000 0.282 68 R C -0.492 175.829 176.300 0.034 0.000 1.009 68 R CA 0.493 56.604 56.100 0.019 0.000 1.063 68 R CB -0.137 30.164 30.300 0.001 0.000 0.945 68 R HN 0.453 nan 8.270 nan 0.000 0.414 69 M N 4.041 123.662 119.600 0.035 0.000 2.446 69 M HA 0.324 4.804 4.480 0.000 0.000 0.294 69 M C -1.344 174.911 176.300 -0.077 0.000 1.158 69 M CA -1.122 54.226 55.300 0.081 0.000 0.899 69 M CB 2.710 35.477 32.600 0.280 0.000 1.687 69 M HN 0.281 nan 8.290 nan 0.000 0.455 70 V N 3.383 123.274 119.914 -0.038 0.000 2.409 70 V HA 0.646 4.766 4.120 0.000 0.000 0.291 70 V C -1.388 174.678 176.094 -0.046 0.000 1.020 70 V CA -0.512 61.694 62.300 -0.158 0.000 0.848 70 V CB 1.047 32.828 31.823 -0.071 0.000 0.990 70 V HN 0.814 nan 8.190 nan 0.000 0.430 71 Y N 3.347 123.650 120.300 0.005 0.000 2.624 71 Y HA 0.817 5.367 4.550 0.000 0.000 0.334 71 Y C -2.921 172.979 175.900 0.000 0.000 1.155 71 Y CA -3.231 54.870 58.100 0.003 0.000 1.046 71 Y CB 0.070 38.534 38.460 0.007 0.000 1.316 71 Y HN 0.448 nan 8.280 nan 0.000 0.457 72 P HA 0.091 nan 4.420 nan 0.000 0.266 72 P C -0.863 176.538 177.300 0.168 0.000 1.195 72 P CA -0.301 62.869 63.100 0.116 0.000 0.768 72 P CB 0.643 32.392 31.700 0.082 0.000 0.838 73 Q N 1.482 121.334 119.800 0.087 0.000 2.373 73 Q HA 0.206 4.547 4.340 0.000 0.000 0.255 73 Q C -0.696 175.352 176.000 0.080 0.000 0.980 73 Q CA -0.186 55.671 55.803 0.091 0.000 0.882 73 Q CB 0.463 29.225 28.738 0.039 0.000 1.249 73 Q HN 0.400 nan 8.270 nan 0.000 0.438 74 S N 2.895 118.646 115.700 0.084 0.000 2.499 74 S HA 0.241 4.711 4.470 0.000 0.000 0.279 74 S C -0.850 173.771 174.600 0.036 0.000 1.219 74 S CA -0.655 57.576 58.200 0.052 0.000 1.062 74 S CB 0.811 64.041 63.200 0.050 0.000 0.978 74 S HN 0.448 nan 8.310 nan 0.000 0.489 75 K N 2.394 122.808 120.400 0.023 0.000 2.316 75 K HA 0.202 4.523 4.320 0.000 0.000 0.289 75 K C 0.769 177.378 176.600 0.014 0.000 1.070 75 K CA -0.361 55.935 56.287 0.016 0.000 0.928 75 K CB 0.834 33.339 32.500 0.009 0.000 1.039 75 K HN 0.313 nan 8.250 nan 0.000 0.480 76 V N 3.739 123.663 119.914 0.016 0.000 2.490 76 V HA -0.203 3.917 4.120 0.000 0.000 0.250 76 V C 1.466 177.566 176.094 0.010 0.000 1.061 76 V CA 1.546 63.855 62.300 0.015 0.000 1.064 76 V CB -0.362 31.471 31.823 0.016 0.000 0.670 76 V HN 0.680 nan 8.190 nan 0.000 0.461 77 L N -0.184 121.044 121.223 0.008 0.000 2.688 77 L HA 0.207 4.547 4.340 0.000 0.000 0.234 77 L C 0.082 176.952 176.870 0.001 0.000 1.192 77 L CA 0.211 55.053 54.840 0.004 0.000 0.984 77 L CB -0.239 41.822 42.059 0.004 0.000 1.232 77 L HN 0.215 nan 8.230 nan 0.000 0.465 78 T N -0.001 114.554 114.554 0.001 0.000 2.965 78 T HA 0.371 4.721 4.350 0.000 0.000 0.306 78 T C -2.375 172.321 174.700 -0.007 0.000 0.991 78 T CA -1.063 61.034 62.100 -0.005 0.000 1.001 78 T CB 2.079 70.944 68.868 -0.005 0.000 0.984 78 T HN -0.145 nan 8.240 nan 0.000 0.446 79 P HA 0.231 nan 4.420 nan 0.000 0.269 79 P C 0.552 177.838 177.300 -0.023 0.000 1.215 79 P CA -0.471 62.620 63.100 -0.015 0.000 0.780 79 P CB 0.605 32.291 31.700 -0.022 0.000 0.898 80 C N 1.440 120.727 119.300 -0.022 0.000 2.492 80 C HA 0.111 4.571 4.460 0.000 0.000 0.279 80 C C 0.714 175.672 174.990 -0.053 0.000 1.335 80 C CA 0.574 59.574 59.018 -0.031 0.000 1.734 80 C CB -0.785 26.944 27.740 -0.019 0.000 2.027 80 C HN 0.403 nan 8.230 nan 0.000 0.496 81 R N 0.481 120.940 120.500 -0.070 0.000 2.575 81 R HA 0.219 4.559 4.340 0.000 0.000 0.293 81 R C 0.131 176.364 176.300 -0.112 0.000 0.983 81 R CA -0.162 55.867 56.100 -0.118 0.000 0.887 81 R CB 1.122 31.303 30.300 -0.198 0.000 1.184 81 R HN 0.554 nan 8.270 nan 0.000 0.445 82 K N -0.157 120.180 120.400 -0.106 0.000 2.358 82 K HA 0.077 4.398 4.320 0.000 0.000 0.200 82 K C -0.005 176.536 176.600 -0.098 0.000 1.030 82 K CA 0.122 56.359 56.287 -0.083 0.000 1.097 82 K CB 0.541 33.007 32.500 -0.058 0.000 0.862 82 K HN 0.323 nan 8.250 nan 0.000 0.534 83 D N 1.077 121.386 120.400 -0.151 0.000 2.417 83 D HA -0.005 4.635 4.640 0.000 0.000 0.207 83 D C 0.715 176.879 176.300 -0.228 0.000 1.075 83 D CA -0.001 53.904 54.000 -0.159 0.000 0.851 83 D CB 0.346 41.051 40.800 -0.159 0.000 0.976 83 D HN 0.141 nan 8.370 nan 0.000 0.505 84 V N -2.562 117.155 119.914 -0.328 0.000 3.159 84 V HA 0.554 4.674 4.120 0.000 0.000 0.308 84 V C -0.955 175.002 176.094 -0.228 0.000 1.190 84 V CA -1.507 60.545 62.300 -0.413 0.000 1.037 84 V CB 2.112 33.230 31.823 -1.175 0.000 1.060 84 V HN -0.019 nan 8.190 nan 0.000 0.437 85 L N 2.914 124.116 121.223 -0.035 0.000 2.319 85 L HA 0.580 4.921 4.340 0.000 0.000 0.280 85 L C 0.841 177.818 176.870 0.178 0.000 1.099 85 L CA 0.696 55.591 54.840 0.091 0.000 0.828 85 L CB 1.522 43.696 42.059 0.193 0.000 1.150 85 L HN 0.910 nan 8.230 nan 0.000 0.442 86 V N 3.540 123.527 119.914 0.121 0.000 3.483 86 V HA 0.413 4.533 4.120 0.000 0.000 0.301 86 V C 0.102 176.266 176.094 0.118 0.000 1.389 86 V CA 0.204 62.622 62.300 0.197 0.000 1.101 86 V CB 0.261 32.166 31.823 0.136 0.000 0.971 86 V HN 0.503 nan 8.190 nan 0.000 0.434 87 V N 1.021 120.972 119.914 0.062 0.000 2.891 87 V HA 0.668 4.788 4.120 0.000 0.000 0.304 87 V C 0.069 176.117 176.094 -0.077 0.000 1.171 87 V CA 0.513 62.803 62.300 -0.018 0.000 0.943 87 V CB 2.367 34.183 31.823 -0.013 0.000 1.037 87 V HN 0.669 nan 8.190 nan 0.000 0.427 88 T N 3.644 118.048 114.554 -0.251 0.000 2.816 88 T HA 0.494 4.844 4.350 0.000 0.000 0.282 88 T C -1.920 172.524 174.700 -0.427 0.000 0.993 88 T CA -1.191 60.627 62.100 -0.470 0.000 0.994 88 T CB 1.328 69.429 68.868 -1.279 0.000 1.025 88 T HN 0.528 nan 8.240 nan 0.000 0.529 89 P HA 0.053 nan 4.420 nan 0.000 0.222 89 P C 0.384 177.738 177.300 0.090 0.000 1.147 89 P CA 0.762 63.842 63.100 -0.034 0.000 0.790 89 P CB -0.152 31.621 31.700 0.122 0.000 0.780 90 W N -1.767 119.602 121.300 0.115 0.000 3.194 90 W HA 0.501 5.161 4.660 0.000 0.000 0.408 90 W C -0.294 176.278 176.519 0.089 0.000 1.072 90 W CA -0.554 56.845 57.345 0.090 0.000 1.953 90 W CB -1.038 28.475 29.460 0.088 0.000 1.091 90 W HN -0.315 nan 8.180 nan 0.000 0.699 91 L N 0.449 121.631 121.223 -0.067 0.000 3.865 91 L HA -0.263 4.077 4.340 0.000 0.000 0.408 91 L C 0.608 177.456 176.870 -0.037 0.000 1.209 91 L CA 0.571 55.389 54.840 -0.036 0.000 0.940 91 L CB -2.167 39.923 42.059 0.052 0.000 1.971 91 L HN 0.402 nan 8.230 nan 0.000 0.899 92 A N 0.557 123.269 122.820 -0.180 0.000 2.290 92 A HA 0.779 5.100 4.320 0.000 0.000 0.310 92 A C -1.898 175.638 177.584 -0.080 0.000 1.202 92 A CA -1.270 50.741 52.037 -0.044 0.000 0.837 92 A CB 0.617 19.660 19.000 0.071 0.000 1.139 92 A HN 0.091 nan 8.150 nan 0.000 0.509 93 P HA 0.269 nan 4.420 nan 0.000 0.275 93 P C -0.786 176.486 177.300 -0.047 0.000 1.228 93 P CA 0.144 63.234 63.100 -0.016 0.000 0.786 93 P CB 0.813 32.518 31.700 0.008 0.000 0.927 94 I N 2.303 122.864 120.570 -0.015 0.000 2.328 94 I HA 0.142 4.313 4.170 0.000 0.000 0.287 94 I C 0.212 176.296 176.117 -0.054 0.000 1.012 94 I CA -1.161 60.090 61.300 -0.081 0.000 1.195 94 I CB 1.625 39.634 38.000 0.016 0.000 1.350 94 I HN -0.003 nan 8.210 nan 0.000 0.464 95 V N 6.359 126.143 119.914 -0.217 0.000 2.390 95 V HA 0.026 4.146 4.120 0.000 0.000 0.260 95 V C -0.499 175.551 176.094 -0.073 0.000 1.043 95 V CA 0.030 62.262 62.300 -0.113 0.000 1.047 95 V CB -0.957 30.675 31.823 -0.318 0.000 1.066 95 V HN 0.560 nan 8.190 nan 0.000 0.481 96 W N 1.999 123.412 121.300 0.188 0.000 2.781 96 W HA 0.579 5.239 4.660 0.000 0.000 0.345 96 W C 0.243 176.849 176.519 0.145 0.000 1.085 96 W CA -1.003 56.430 57.345 0.146 0.000 1.198 96 W CB 1.089 30.573 29.460 0.041 0.000 1.423 96 W HN 0.407 nan 8.180 nan 0.000 0.532 97 E N 0.662 121.050 120.200 0.314 0.000 2.414 97 E HA 0.362 4.713 4.350 0.000 0.000 0.263 97 E C 1.028 177.587 176.600 -0.069 0.000 1.000 97 E CA 1.884 58.297 56.400 0.022 0.000 0.914 97 E CB 0.467 30.178 29.700 0.019 0.000 0.948 97 E HN 0.665 nan 8.360 nan 0.000 0.444 98 G N 2.820 111.439 108.800 -0.302 0.000 2.232 98 G HA2 -0.331 3.629 3.960 0.000 0.000 0.226 98 G HA3 -0.331 3.629 3.960 0.000 0.000 0.226 98 G C 1.020 175.826 174.900 -0.156 0.000 0.996 98 G CA 0.759 45.735 45.100 -0.207 0.000 0.626 98 G HN 0.824 nan 8.290 nan 0.000 0.509 99 T N -1.075 113.432 114.554 -0.079 0.000 3.067 99 T HA 0.516 4.866 4.350 0.000 0.000 0.257 99 T C 0.759 175.524 174.700 0.108 0.000 1.105 99 T CA 1.100 63.243 62.100 0.072 0.000 1.104 99 T CB -0.218 68.789 68.868 0.232 0.000 0.925 99 T HN 1.366 nan 8.240 nan 0.000 0.498 100 F N -0.161 119.794 119.950 0.009 0.000 2.588 100 F HA 0.708 5.236 4.527 0.000 0.000 0.314 100 F C -0.793 174.976 175.800 -0.052 0.000 1.069 100 F CA -2.003 55.983 58.000 -0.022 0.000 0.931 100 F CB 1.075 40.064 39.000 -0.017 0.000 1.260 100 F HN -0.222 nan 8.300 nan 0.000 0.465 101 N N 2.946 121.709 118.700 0.106 0.000 2.527 101 N HA 0.145 4.885 4.740 0.000 0.000 0.236 101 N C 0.439 176.022 175.510 0.123 0.000 0.999 101 N CA -0.302 52.742 53.050 -0.011 0.000 0.935 101 N CB 1.180 39.568 38.487 -0.166 0.000 1.132 101 N HN 0.924 nan 8.380 nan 0.000 0.511 102 I N 3.253 123.938 120.570 0.192 0.000 2.454 102 I HA -0.189 3.981 4.170 0.000 0.000 0.254 102 I C 1.257 177.428 176.117 0.090 0.000 1.156 102 I CA 1.345 62.758 61.300 0.189 0.000 1.433 102 I CB 0.046 38.110 38.000 0.106 0.000 1.082 102 I HN 0.495 nan 8.210 nan 0.000 0.432 103 D N 0.270 120.694 120.400 0.040 0.000 2.117 103 D HA -0.137 4.504 4.640 0.000 0.000 0.198 103 D C 2.332 178.654 176.300 0.037 0.000 0.982 103 D CA 1.570 55.592 54.000 0.037 0.000 0.828 103 D CB -0.117 40.699 40.800 0.026 0.000 0.967 103 D HN 0.395 nan 8.370 nan 0.000 0.464 104 I N 0.739 121.298 120.570 -0.018 0.000 2.202 104 I HA -0.218 3.952 4.170 0.000 0.000 0.242 104 I C 2.476 178.627 176.117 0.056 0.000 1.091 104 I CA 0.678 61.965 61.300 -0.021 0.000 1.368 104 I CB -0.186 37.735 38.000 -0.131 0.000 1.058 104 I HN -0.056 nan 8.210 nan 0.000 0.410 105 L N 0.414 121.691 121.223 0.091 0.000 2.046 105 L HA -0.214 4.126 4.340 0.000 0.000 0.208 105 L C 2.335 179.367 176.870 0.269 0.000 1.077 105 L CA 1.186 56.133 54.840 0.179 0.000 0.747 105 L CB -0.796 41.334 42.059 0.119 0.000 0.896 105 L HN 0.311 nan 8.230 nan 0.000 0.432 106 N N -0.251 118.570 118.700 0.203 0.000 2.104 106 N HA -0.181 4.559 4.740 0.000 0.000 0.190 106 N C 1.810 177.470 175.510 0.251 0.000 1.024 106 N CA 1.063 54.282 53.050 0.281 0.000 0.853 106 N CB -0.131 38.474 38.487 0.197 0.000 1.008 106 N HN 0.304 nan 8.380 nan 0.000 0.424 107 E N 1.338 121.628 120.200 0.149 0.000 2.038 107 E HA -0.169 4.181 4.350 0.000 0.000 0.195 107 E C 1.966 178.622 176.600 0.094 0.000 1.000 107 E CA 0.978 57.438 56.400 0.101 0.000 0.803 107 E CB -0.292 29.451 29.700 0.071 0.000 0.750 107 E HN 0.511 nan 8.360 nan 0.000 0.448 108 Q N -0.593 119.250 119.800 0.071 0.000 2.077 108 Q HA -0.168 4.172 4.340 0.000 0.000 0.206 108 Q C 2.177 178.114 176.000 -0.104 0.000 0.989 108 Q CA 1.597 57.370 55.803 -0.049 0.000 0.853 108 Q CB -0.282 28.372 28.738 -0.140 0.000 0.907 108 Q HN 0.243 nan 8.270 nan 0.000 0.418 109 F N -0.040 119.945 119.950 0.058 0.000 2.293 109 F HA -0.058 4.470 4.527 0.000 0.000 0.297 109 F C 2.414 178.304 175.800 0.149 0.000 1.089 109 F CA 0.588 58.633 58.000 0.076 0.000 1.377 109 F CB 0.088 39.068 39.000 -0.034 0.000 1.051 109 F HN -0.076 nan 8.300 nan 0.000 0.511 110 R N 0.435 121.124 120.500 0.314 0.000 2.075 110 R HA -0.026 4.315 4.340 0.000 0.000 0.232 110 R C 2.212 178.571 176.300 0.098 0.000 1.126 110 R CA 0.904 57.106 56.100 0.170 0.000 0.963 110 R CB -1.131 29.198 30.300 0.047 0.000 0.858 110 R HN 0.330 nan 8.270 nan 0.000 0.435 111 L N 0.818 122.083 121.223 0.069 0.000 2.353 111 L HA -0.165 4.175 4.340 0.000 0.000 0.220 111 L C 1.835 178.723 176.870 0.030 0.000 1.133 111 L CA 1.212 56.072 54.840 0.034 0.000 0.798 111 L CB -0.202 41.866 42.059 0.015 0.000 0.922 111 L HN 0.208 nan 8.230 nan 0.000 0.445 112 Q N -0.768 119.059 119.800 0.044 0.000 2.319 112 Q HA 0.004 4.344 4.340 0.000 0.000 0.202 112 Q C 0.098 176.150 176.000 0.087 0.000 0.896 112 Q CA -0.158 55.671 55.803 0.044 0.000 0.942 112 Q CB 0.276 29.023 28.738 0.015 0.000 1.083 112 Q HN 0.355 nan 8.270 nan 0.000 0.510 113 N N 1.407 120.170 118.700 0.105 0.000 2.714 113 N HA -0.135 4.605 4.740 0.000 0.000 0.253 113 N C -1.361 174.237 175.510 0.148 0.000 1.024 113 N CA 0.748 53.863 53.050 0.108 0.000 0.726 113 N CB -0.958 37.569 38.487 0.068 0.000 0.908 113 N HN 0.049 nan 8.380 nan 0.000 0.542 114 T N 1.315 116.005 114.554 0.227 0.000 2.888 114 T HA 0.216 4.566 4.350 0.000 0.000 0.301 114 T C 0.380 175.210 174.700 0.217 0.000 1.001 114 T CA 0.288 62.553 62.100 0.275 0.000 1.147 114 T CB 0.797 69.918 68.868 0.423 0.000 0.931 114 T HN 0.242 nan 8.240 nan 0.000 0.541 115 T N 4.058 118.733 114.554 0.201 0.000 2.779 115 T HA 0.550 4.900 4.350 0.000 0.000 0.280 115 T C -0.158 174.656 174.700 0.189 0.000 0.987 115 T CA -0.518 61.679 62.100 0.163 0.000 0.966 115 T CB 0.475 69.434 68.868 0.152 0.000 0.933 115 T HN 0.309 nan 8.240 nan 0.000 0.442 116 I N 2.570 123.220 120.570 0.134 0.000 2.378 116 I HA 0.533 4.703 4.170 0.000 0.000 0.291 116 I C 0.858 177.089 176.117 0.189 0.000 0.992 116 I CA -0.339 61.052 61.300 0.151 0.000 1.154 116 I CB 1.595 39.602 38.000 0.012 0.000 1.315 116 I HN 0.695 nan 8.210 nan 0.000 0.448 117 G N 5.771 114.701 108.800 0.216 0.000 2.348 117 G HA2 0.602 4.562 3.960 0.000 0.000 0.312 117 G HA3 0.602 4.562 3.960 0.000 0.000 0.312 117 G C -1.343 173.676 174.900 0.198 0.000 1.126 117 G CA -0.361 44.901 45.100 0.270 0.000 0.865 117 G HN 0.460 nan 8.290 nan 0.000 0.474 118 L N 2.583 123.928 121.223 0.203 0.000 2.343 118 L HA 0.661 5.001 4.340 0.000 0.000 0.278 118 L C 0.405 177.409 176.870 0.223 0.000 0.996 118 L CA -0.512 54.383 54.840 0.092 0.000 0.831 118 L CB 1.854 43.837 42.059 -0.126 0.000 1.232 118 L HN 0.627 nan 8.230 nan 0.000 0.413 119 T N 2.666 117.302 114.554 0.137 0.000 2.859 119 T HA 0.841 5.191 4.350 0.000 0.000 0.281 119 T C -0.378 174.409 174.700 0.145 0.000 1.005 119 T CA -0.403 61.829 62.100 0.220 0.000 1.025 119 T CB 1.564 70.561 68.868 0.215 0.000 0.977 119 T HN 0.885 nan 8.240 nan 0.000 0.458 120 V N -0.365 119.629 119.914 0.134 0.000 2.932 120 V HA 0.808 4.929 4.120 0.000 0.000 0.307 120 V C -1.655 174.464 176.094 0.041 0.000 1.147 120 V CA -1.396 60.927 62.300 0.039 0.000 0.951 120 V CB 1.539 33.197 31.823 -0.275 0.000 1.031 120 V HN 0.821 nan 8.190 nan 0.000 0.426 121 F N 2.432 122.367 119.950 -0.024 0.000 2.426 121 F HA 0.874 5.401 4.527 0.000 0.000 0.348 121 F C 0.594 176.365 175.800 -0.047 0.000 1.124 121 F CA -0.447 57.567 58.000 0.023 0.000 1.008 121 F CB 2.106 41.074 39.000 -0.053 0.000 1.139 121 F HN 0.917 nan 8.300 nan 0.000 0.452 122 A N 5.182 128.078 122.820 0.127 0.000 2.483 122 A HA 0.764 5.084 4.320 0.000 0.000 0.308 122 A C -1.030 176.655 177.584 0.169 0.000 1.291 122 A CA -0.365 51.750 52.037 0.131 0.000 0.774 122 A CB -0.183 18.878 19.000 0.101 0.000 1.134 122 A HN 0.536 nan 8.150 nan 0.000 0.471 123 I N 1.715 122.407 120.570 0.203 0.000 2.562 123 I HA 0.484 4.654 4.170 0.000 0.000 0.301 123 I C 0.733 176.999 176.117 0.248 0.000 1.003 123 I CA 0.003 61.419 61.300 0.194 0.000 1.127 123 I CB 1.575 39.671 38.000 0.160 0.000 1.304 123 I HN 0.908 nan 8.210 nan 0.000 0.446 124 K N 2.714 123.214 120.400 0.167 0.000 1.791 124 K HA -0.266 4.054 4.320 0.000 0.000 0.140 124 K C 1.033 177.707 176.600 0.123 0.000 1.312 124 K CA 1.700 58.068 56.287 0.135 0.000 0.382 124 K CB -0.882 31.705 32.500 0.144 0.000 0.635 124 K HN 0.695 nan 8.250 nan 0.000 0.838 125 K N 1.608 122.052 120.400 0.073 0.000 2.442 125 K HA -0.119 4.201 4.320 0.000 0.000 0.198 125 K C 1.733 178.344 176.600 0.018 0.000 1.042 125 K CA 1.867 58.145 56.287 -0.015 0.000 0.958 125 K CB -0.310 32.128 32.500 -0.104 0.000 0.766 125 K HN 0.557 nan 8.250 nan 0.000 0.474 126 Y N 1.821 122.245 120.300 0.207 0.000 2.561 126 Y HA -0.091 4.459 4.550 0.000 0.000 0.291 126 Y C 2.264 178.342 175.900 0.296 0.000 1.141 126 Y CA 0.650 58.960 58.100 0.350 0.000 1.303 126 Y CB -0.129 38.433 38.460 0.170 0.000 1.015 126 Y HN 0.001 nan 8.280 nan 0.000 0.547 127 V N -2.743 117.328 119.914 0.261 0.000 2.913 127 V HA -0.141 3.979 4.120 0.000 0.000 0.260 127 V C 2.102 178.257 176.094 0.102 0.000 1.098 127 V CA 1.401 63.796 62.300 0.158 0.000 1.121 127 V CB -1.122 30.756 31.823 0.091 0.000 0.714 127 V HN 0.279 nan 8.190 nan 0.000 0.487 128 A N -0.204 122.635 122.820 0.031 0.000 2.121 128 A HA 0.122 4.442 4.320 0.000 0.000 0.218 128 A C 1.756 179.221 177.584 -0.199 0.000 1.154 128 A CA 1.386 53.334 52.037 -0.149 0.000 0.679 128 A CB -0.779 18.026 19.000 -0.326 0.000 0.795 128 A HN 0.612 nan 8.150 nan 0.000 0.458 129 F N -0.729 119.256 119.950 0.059 0.000 2.776 129 F HA 0.208 4.735 4.527 0.000 0.000 0.300 129 F C 1.708 177.582 175.800 0.123 0.000 1.116 129 F CA 0.041 58.094 58.000 0.089 0.000 1.375 129 F CB -0.212 38.855 39.000 0.112 0.000 1.109 129 F HN 0.082 nan 8.300 nan 0.000 0.585 130 L N 0.320 121.688 121.223 0.242 0.000 2.012 130 L HA -0.267 4.073 4.340 0.000 0.000 0.210 130 L C 2.654 179.639 176.870 0.193 0.000 1.073 130 L CA 1.600 56.557 54.840 0.196 0.000 0.748 130 L CB -0.561 41.560 42.059 0.103 0.000 0.891 130 L HN 0.104 nan 8.230 nan 0.000 0.431 131 K N 0.275 120.745 120.400 0.117 0.000 2.001 131 K HA -0.274 4.046 4.320 0.000 0.000 0.214 131 K C 2.177 178.843 176.600 0.110 0.000 1.050 131 K CA 1.922 58.256 56.287 0.079 0.000 0.934 131 K CB -0.267 32.256 32.500 0.038 0.000 0.718 131 K HN 0.067 nan 8.250 nan 0.000 0.443 132 L N 0.763 122.072 121.223 0.144 0.000 2.046 132 L HA -0.111 4.230 4.340 0.000 0.000 0.208 132 L C 2.101 179.100 176.870 0.216 0.000 1.077 132 L CA 1.570 56.506 54.840 0.160 0.000 0.747 132 L CB -0.740 41.420 42.059 0.168 0.000 0.896 132 L HN 0.301 nan 8.230 nan 0.000 0.432 133 F N -0.263 119.782 119.950 0.158 0.000 2.046 133 F HA -0.271 4.257 4.527 0.000 0.000 0.297 133 F C 2.122 178.028 175.800 0.178 0.000 1.123 133 F CA 2.124 60.251 58.000 0.212 0.000 1.199 133 F CB -0.402 38.708 39.000 0.183 0.000 0.972 133 F HN 0.036 nan 8.300 nan 0.000 0.474 134 L N -0.031 121.276 121.223 0.140 0.000 2.046 134 L HA -0.201 4.139 4.340 0.000 0.000 0.208 134 L C 2.413 179.203 176.870 -0.134 0.000 1.077 134 L CA 1.716 56.474 54.840 -0.137 0.000 0.747 134 L CB -0.830 41.136 42.059 -0.155 0.000 0.896 134 L HN 0.229 nan 8.230 nan 0.000 0.432 135 E N -0.275 119.906 120.200 -0.030 0.000 2.077 135 E HA -0.203 4.147 4.350 0.000 0.000 0.193 135 E C 2.140 178.739 176.600 -0.001 0.000 0.989 135 E CA 1.905 58.296 56.400 -0.014 0.000 0.800 135 E CB -0.148 29.564 29.700 0.020 0.000 0.746 135 E HN 0.600 nan 8.360 nan 0.000 0.452 136 T N -0.917 113.672 114.554 0.057 0.000 2.951 136 T HA 0.053 4.403 4.350 0.000 0.000 0.268 136 T C 2.064 176.801 174.700 0.062 0.000 1.073 136 T CA 0.806 63.000 62.100 0.157 0.000 1.134 136 T CB -0.065 68.993 68.868 0.316 0.000 0.884 136 T HN 0.141 nan 8.240 nan 0.000 0.479 137 A N 1.808 124.531 122.820 -0.163 0.000 1.930 137 A HA -0.039 4.281 4.320 0.000 0.000 0.217 137 A C 2.421 179.892 177.584 -0.189 0.000 1.175 137 A CA 1.127 52.835 52.037 -0.549 0.000 0.627 137 A CB -0.485 18.182 19.000 -0.555 0.000 0.815 137 A HN 0.392 nan 8.150 nan 0.000 0.443 138 E N -0.230 119.930 120.200 -0.067 0.000 2.204 138 E HA -0.144 4.206 4.350 0.000 0.000 0.195 138 E C 1.807 178.352 176.600 -0.091 0.000 0.990 138 E CA 0.849 57.241 56.400 -0.013 0.000 0.821 138 E CB -0.074 29.621 29.700 -0.008 0.000 0.750 138 E HN 0.486 nan 8.360 nan 0.000 0.477 139 K N -0.125 120.172 120.400 -0.171 0.000 2.284 139 K HA -0.030 4.290 4.320 0.000 0.000 0.198 139 K C 0.828 177.139 176.600 -0.482 0.000 1.048 139 K CA 0.890 56.971 56.287 -0.343 0.000 0.987 139 K CB 0.214 32.432 32.500 -0.470 0.000 0.800 139 K HN 0.245 nan 8.250 nan 0.000 0.486 140 H N -2.739 116.290 119.070 -0.069 0.000 3.255 140 H HA 0.156 4.712 4.556 0.000 0.000 0.256 140 H C -0.719 174.480 175.328 -0.214 0.000 1.049 140 H CA -0.461 55.543 56.048 -0.074 0.000 1.202 140 H CB 0.596 30.393 29.762 0.059 0.000 1.497 140 H HN -0.080 nan 8.280 nan 0.000 0.503 141 F N 2.936 122.624 119.950 -0.438 0.000 2.390 141 F HA 0.217 4.744 4.527 0.000 0.000 0.361 141 F C 0.226 175.835 175.800 -0.317 0.000 1.124 141 F CA -0.979 56.708 58.000 -0.521 0.000 1.149 141 F CB 0.456 38.936 39.000 -0.866 0.000 1.160 141 F HN 0.057 nan 8.300 nan 0.000 0.501 142 M N 4.840 123.913 119.600 -0.878 0.000 2.333 142 M HA -0.189 4.291 4.480 0.000 0.000 0.199 142 M C -0.466 175.711 176.300 -0.204 0.000 0.376 142 M CA 0.352 55.260 55.300 -0.652 0.000 0.440 142 M CB -2.891 29.149 32.600 -0.933 0.000 1.506 142 M HN 0.169 nan 8.290 nan 0.000 0.889 143 V N 0.492 120.326 119.914 -0.134 0.000 2.509 143 V HA 0.349 4.470 4.120 0.000 0.000 0.297 143 V C 1.687 177.769 176.094 -0.019 0.000 1.014 143 V CA 1.556 63.823 62.300 -0.054 0.000 1.127 143 V CB 0.561 32.361 31.823 -0.037 0.000 0.925 143 V HN 0.944 nan 8.190 nan 0.000 0.480 144 G N 3.862 112.614 108.800 -0.080 0.000 2.238 144 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 144 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 144 G C -0.063 174.623 174.900 -0.358 0.000 0.996 144 G CA 0.055 45.033 45.100 -0.202 0.000 0.632 144 G HN 0.782 nan 8.290 nan 0.000 0.503 145 H N 0.029 119.043 119.070 -0.095 0.000 2.615 145 H HA 0.762 5.319 4.556 0.000 0.000 0.346 145 H C 0.577 175.855 175.328 -0.082 0.000 1.200 145 H CA -0.712 55.286 56.048 -0.083 0.000 1.264 145 H CB 0.668 30.353 29.762 -0.128 0.000 1.699 145 H HN 0.204 nan 8.280 nan 0.000 0.567 146 R N 0.830 121.377 120.500 0.079 0.000 2.347 146 R HA 0.370 4.710 4.340 0.000 0.000 0.304 146 R C -0.987 175.319 176.300 0.011 0.000 1.072 146 R CA -0.249 55.868 56.100 0.028 0.000 0.980 146 R CB 0.452 30.781 30.300 0.050 0.000 0.986 146 R HN 0.197 nan 8.270 nan 0.000 0.448 147 V N 2.883 122.768 119.914 -0.049 0.000 2.656 147 V HA 0.227 4.347 4.120 0.000 0.000 0.307 147 V C -0.800 175.211 176.094 -0.138 0.000 1.051 147 V CA -0.773 61.463 62.300 -0.107 0.000 0.893 147 V CB 1.846 33.526 31.823 -0.237 0.000 0.999 147 V HN 0.785 nan 8.190 nan 0.000 0.426 148 H N 3.571 122.519 119.070 -0.203 0.000 2.800 148 H HA 0.533 5.089 4.556 0.000 0.000 0.322 148 H C -1.440 173.688 175.328 -0.334 0.000 0.979 148 H CA -0.572 55.321 56.048 -0.258 0.000 1.277 148 H CB 0.869 30.529 29.762 -0.170 0.000 1.484 148 H HN 0.630 nan 8.280 nan 0.000 0.512 149 Y N 3.798 124.117 120.300 0.031 0.000 2.304 149 Y HA 0.150 4.700 4.550 0.000 0.000 0.328 149 Y C -0.648 175.136 175.900 -0.192 0.000 1.123 149 Y CA -0.336 57.763 58.100 -0.001 0.000 1.218 149 Y CB 0.664 39.145 38.460 0.035 0.000 1.207 149 Y HN 0.562 nan 8.280 nan 0.000 0.495 150 Y N 1.582 122.000 120.300 0.197 0.000 2.376 150 Y HA 0.467 5.017 4.550 0.000 0.000 0.326 150 Y C -0.729 175.086 175.900 -0.142 0.000 0.970 150 Y CA -1.073 57.006 58.100 -0.034 0.000 1.248 150 Y CB 1.247 39.721 38.460 0.024 0.000 1.117 150 Y HN 0.249 nan 8.280 nan 0.000 0.476 151 V N 5.390 125.222 119.914 -0.137 0.000 2.318 151 V HA 0.269 4.389 4.120 0.000 0.000 0.271 151 V C -0.532 175.360 176.094 -0.337 0.000 1.030 151 V CA -0.795 61.412 62.300 -0.155 0.000 0.844 151 V CB -0.128 31.647 31.823 -0.079 0.000 1.015 151 V HN 0.472 nan 8.190 nan 0.000 0.460 152 F N 3.383 123.138 119.950 -0.324 0.000 2.424 152 F HA 0.614 5.141 4.527 0.000 0.000 0.356 152 F C 0.676 176.368 175.800 -0.180 0.000 1.110 152 F CA 0.148 57.930 58.000 -0.363 0.000 1.161 152 F CB 1.620 40.088 39.000 -0.886 0.000 1.115 152 F HN 0.448 nan 8.300 nan 0.000 0.507 153 T N 1.167 115.750 114.554 0.047 0.000 2.821 153 T HA 0.227 4.577 4.350 0.000 0.000 0.306 153 T C -0.122 174.621 174.700 0.072 0.000 1.313 153 T CA -0.743 61.399 62.100 0.071 0.000 1.012 153 T CB 1.265 70.156 68.868 0.038 0.000 1.298 153 T HN 0.627 nan 8.240 nan 0.000 0.502 154 D N 1.302 121.751 120.400 0.081 0.000 2.349 154 D HA 0.098 4.738 4.640 0.000 0.000 0.214 154 D C 0.256 176.585 176.300 0.049 0.000 1.063 154 D CA 0.129 54.169 54.000 0.068 0.000 0.847 154 D CB 0.339 41.185 40.800 0.078 0.000 0.933 154 D HN 0.545 nan 8.370 nan 0.000 0.513 155 Q N 0.366 120.193 119.800 0.044 0.000 3.075 155 Q HA 0.259 4.599 4.340 0.000 0.000 0.318 155 Q C -2.170 173.841 176.000 0.018 0.000 0.907 155 Q CA -1.545 54.277 55.803 0.031 0.000 0.882 155 Q CB 2.043 30.804 28.738 0.037 0.000 1.386 155 Q HN -0.035 nan 8.270 nan 0.000 0.408 156 P HA -0.244 nan 4.420 nan 0.000 0.216 156 P C 1.005 178.301 177.300 -0.006 0.000 1.150 156 P CA 1.425 64.522 63.100 -0.006 0.000 0.843 156 P CB 0.331 32.025 31.700 -0.010 0.000 0.787 157 A N -0.507 122.312 122.820 -0.001 0.000 2.119 157 A HA 0.084 4.404 4.320 0.000 0.000 0.217 157 A C 2.105 179.689 177.584 -0.001 0.000 1.153 157 A CA 1.462 53.498 52.037 -0.002 0.000 0.692 157 A CB -1.214 17.785 19.000 -0.001 0.000 0.799 157 A HN 0.208 nan 8.150 nan 0.000 0.458 158 A N -0.584 122.238 122.820 0.004 0.000 2.251 158 A HA 0.418 4.739 4.320 0.000 0.000 0.209 158 A C 0.684 178.272 177.584 0.006 0.000 1.187 158 A CA 0.029 52.069 52.037 0.006 0.000 0.823 158 A CB -0.304 18.704 19.000 0.013 0.000 0.846 158 A HN 0.200 nan 8.150 nan 0.000 0.486 159 V N 2.590 122.505 119.914 0.001 0.000 2.479 159 V HA 0.133 4.253 4.120 0.000 0.000 0.281 159 V C -2.101 173.989 176.094 -0.007 0.000 1.031 159 V CA -1.127 61.172 62.300 -0.002 0.000 1.038 159 V CB 0.336 32.151 31.823 -0.014 0.000 0.981 159 V HN 0.317 nan 8.190 nan 0.000 0.478 160 P HA 0.175 nan 4.420 nan 0.000 0.268 160 P C -0.273 177.017 177.300 -0.017 0.000 1.205 160 P CA -0.490 62.606 63.100 -0.007 0.000 0.771 160 P CB 0.350 32.050 31.700 0.001 0.000 0.858 161 R N 3.208 123.698 120.500 -0.017 0.000 2.248 161 R HA 0.270 4.610 4.340 0.000 0.000 0.337 161 R C -1.183 175.103 176.300 -0.024 0.000 1.106 161 R CA -0.510 55.577 56.100 -0.022 0.000 0.959 161 R CB -0.884 29.405 30.300 -0.017 0.000 1.075 161 R HN 0.225 nan 8.270 nan 0.000 0.480 162 V N 3.752 123.645 119.914 -0.035 0.000 2.481 162 V HA 0.300 4.420 4.120 0.000 0.000 0.286 162 V C 0.421 176.495 176.094 -0.034 0.000 1.042 162 V CA -0.640 61.636 62.300 -0.039 0.000 0.928 162 V CB 1.888 33.671 31.823 -0.068 0.000 0.986 162 V HN 0.645 nan 8.190 nan 0.000 0.462 163 T N 6.857 121.397 114.554 -0.023 0.000 2.779 163 T HA 0.442 4.793 4.350 0.000 0.000 0.296 163 T C -0.137 174.558 174.700 -0.009 0.000 0.938 163 T CA 0.049 62.140 62.100 -0.015 0.000 1.119 163 T CB -0.065 68.796 68.868 -0.012 0.000 0.891 163 T HN 0.338 nan 8.240 nan 0.000 0.526 164 L N 2.531 123.755 121.223 0.003 0.000 2.325 164 L HA 0.622 4.962 4.340 0.000 0.000 0.278 164 L C 1.257 178.138 176.870 0.018 0.000 1.023 164 L CA -1.176 53.682 54.840 0.030 0.000 0.811 164 L CB 1.164 43.261 42.059 0.062 0.000 1.249 164 L HN 0.695 nan 8.230 nan 0.000 0.431 165 G N 0.278 109.092 108.800 0.022 0.000 2.667 165 G HA2 0.185 4.145 3.960 0.000 0.000 0.250 165 G HA3 0.185 4.145 3.960 0.000 0.000 0.250 165 G C -0.038 174.859 174.900 -0.005 0.000 1.212 165 G CA -0.242 44.859 45.100 0.001 0.000 0.874 165 G HN 0.521 nan 8.290 nan 0.000 0.561 166 T N -1.190 113.355 114.554 -0.016 0.000 2.932 166 T HA 0.398 4.748 4.350 0.000 0.000 0.312 166 T C 1.624 176.308 174.700 -0.027 0.000 1.071 166 T CA 1.692 63.779 62.100 -0.022 0.000 1.128 166 T CB 0.060 68.914 68.868 -0.023 0.000 0.984 166 T HN 2.028 nan 8.240 nan 0.000 0.549 167 G N 3.644 112.425 108.800 -0.032 0.000 2.162 167 G HA2 -0.230 3.730 3.960 0.000 0.000 0.260 167 G HA3 -0.230 3.730 3.960 0.000 0.000 0.260 167 G C 0.078 174.950 174.900 -0.048 0.000 0.976 167 G CA 0.409 45.487 45.100 -0.037 0.000 0.655 167 G HN 0.852 nan 8.290 nan 0.000 0.533 168 R N 0.173 120.647 120.500 -0.043 0.000 2.534 168 R HA 0.631 4.971 4.340 0.000 0.000 0.301 168 R C 0.114 176.385 176.300 -0.048 0.000 0.961 168 R CA -0.620 55.451 56.100 -0.047 0.000 0.871 168 R CB 1.452 31.760 30.300 0.013 0.000 1.170 168 R HN 0.589 nan 8.270 nan 0.000 0.446 169 Q N 2.497 122.227 119.800 -0.118 0.000 2.495 169 Q HA 0.665 5.005 4.340 0.000 0.000 0.287 169 Q C -1.518 174.440 176.000 -0.069 0.000 1.078 169 Q CA -1.123 54.582 55.803 -0.162 0.000 0.793 169 Q CB 2.475 30.987 28.738 -0.376 0.000 1.459 169 Q HN 0.513 nan 8.270 nan 0.000 0.422 170 L N 0.617 121.820 121.223 -0.034 0.000 2.410 170 L HA 0.673 5.013 4.340 0.000 0.000 0.270 170 L C -1.498 175.366 176.870 -0.010 0.000 0.983 170 L CA -0.316 54.561 54.840 0.062 0.000 0.822 170 L CB 2.578 44.677 42.059 0.067 0.000 1.285 170 L HN 0.810 nan 8.230 nan 0.000 0.409 171 S N 2.944 118.636 115.700 -0.012 0.000 2.482 171 S HA 0.639 5.109 4.470 0.000 0.000 0.303 171 S C -0.835 173.707 174.600 -0.096 0.000 1.091 171 S CA -0.528 57.653 58.200 -0.032 0.000 1.057 171 S CB 1.982 65.184 63.200 0.004 0.000 1.031 171 S HN 0.392 nan 8.310 nan 0.000 0.485 172 V N 4.714 124.570 119.914 -0.098 0.000 2.347 172 V HA 0.407 4.527 4.120 0.000 0.000 0.280 172 V C -0.852 175.138 176.094 -0.173 0.000 1.021 172 V CA -0.668 61.552 62.300 -0.133 0.000 0.847 172 V CB 0.998 32.774 31.823 -0.079 0.000 0.990 172 V HN 0.625 nan 8.190 nan 0.000 0.444 173 L N 4.434 125.473 121.223 -0.306 0.000 2.298 173 L HA 0.521 4.861 4.340 0.000 0.000 0.284 173 L C 0.213 176.997 176.870 -0.144 0.000 1.013 173 L CA -0.161 54.504 54.840 -0.293 0.000 0.824 173 L CB 1.392 43.084 42.059 -0.612 0.000 1.221 173 L HN 0.748 nan 8.230 nan 0.000 0.418 174 E N 2.678 122.849 120.200 -0.049 0.000 2.338 174 E HA 0.452 4.802 4.350 0.000 0.000 0.272 174 E C -0.528 176.111 176.600 0.066 0.000 1.029 174 E CA -0.432 55.974 56.400 0.010 0.000 0.872 174 E CB 1.487 31.191 29.700 0.007 0.000 1.015 174 E HN 0.453 nan 8.360 nan 0.000 0.417 197 E N 2.604 122.689 120.200 -0.191 0.000 2.233 197 E HA -0.284 4.066 4.350 0.000 0.000 0.210 197 E C 2.132 178.676 176.600 -0.094 0.000 1.046 197 E CA 2.115 58.441 56.400 -0.123 0.000 0.844 197 E CB -0.262 29.439 29.700 0.002 0.000 0.741 197 E HN 0.813 nan 8.360 nan 0.000 0.465 198 R N 0.551 121.000 120.500 -0.086 0.000 2.139 198 R HA -0.132 4.208 4.340 0.000 0.000 0.243 198 R C 2.266 178.530 176.300 -0.060 0.000 1.145 198 R CA 1.572 57.643 56.100 -0.049 0.000 0.976 198 R CB -0.459 29.815 30.300 -0.044 0.000 0.866 198 R HN 0.098 nan 8.270 nan 0.000 0.449 199 R N 0.673 121.082 120.500 -0.151 0.000 2.073 199 R HA -0.107 4.233 4.340 0.000 0.000 0.234 199 R C 2.113 178.374 176.300 -0.065 0.000 1.134 199 R CA 1.826 57.836 56.100 -0.150 0.000 0.952 199 R CB -0.365 29.768 30.300 -0.279 0.000 0.850 199 R HN 0.303 nan 8.270 nan 0.000 0.433 200 F N 0.975 120.860 119.950 -0.108 0.000 2.091 200 F HA -0.289 4.239 4.527 0.000 0.000 0.299 200 F C 2.360 178.125 175.800 -0.059 0.000 1.103 200 F CA 0.885 58.803 58.000 -0.135 0.000 1.228 200 F CB -0.274 38.618 39.000 -0.179 0.000 0.984 200 F HN 0.051 nan 8.300 nan 0.000 0.477 201 L N -0.822 120.492 121.223 0.152 0.000 2.187 201 L HA -0.246 4.094 4.340 0.000 0.000 0.213 201 L C 2.481 179.388 176.870 0.062 0.000 1.100 201 L CA 1.460 56.344 54.840 0.074 0.000 0.765 201 L CB -0.582 41.502 42.059 0.042 0.000 0.904 201 L HN 0.136 nan 8.230 nan 0.000 0.437 202 S N -1.004 114.737 115.700 0.069 0.000 2.486 202 S HA -0.026 4.444 4.470 0.000 0.000 0.220 202 S C 1.632 176.292 174.600 0.099 0.000 1.011 202 S CA 0.367 58.606 58.200 0.065 0.000 0.921 202 S CB 0.139 63.367 63.200 0.047 0.000 0.785 202 S HN 0.477 nan 8.310 nan 0.000 0.517 203 E N 0.463 120.751 120.200 0.146 0.000 2.340 203 E HA 0.176 4.527 4.350 0.000 0.000 0.198 203 E C 0.423 177.159 176.600 0.227 0.000 0.961 203 E CA 0.376 56.903 56.400 0.211 0.000 0.905 203 E CB 1.103 30.980 29.700 0.296 0.000 0.884 203 E HN 0.514 nan 8.360 nan 0.000 0.491 204 V N -1.802 118.228 119.914 0.194 0.000 3.102 204 V HA 0.348 4.469 4.120 0.000 0.000 0.312 204 V C -0.279 175.858 176.094 0.071 0.000 1.135 204 V CA -0.841 61.558 62.300 0.165 0.000 1.022 204 V CB 2.270 34.213 31.823 0.199 0.000 1.056 204 V HN -0.196 nan 8.190 nan 0.000 0.436 205 D N -0.432 120.001 120.400 0.055 0.000 2.324 205 D HA 0.193 4.833 4.640 0.000 0.000 0.212 205 D C -0.462 175.619 176.300 -0.366 0.000 0.984 205 D CA 1.516 55.438 54.000 -0.130 0.000 0.885 205 D CB 0.508 41.275 40.800 -0.054 0.000 0.996 205 D HN 0.642 nan 8.370 nan 0.000 0.505 206 Y N -0.253 120.077 120.300 0.050 0.000 2.545 206 Y HA 0.508 5.058 4.550 0.000 0.000 0.348 206 Y C -0.271 175.620 175.900 -0.015 0.000 1.002 206 Y CA -0.852 57.267 58.100 0.031 0.000 1.039 206 Y CB 2.168 40.665 38.460 0.061 0.000 1.271 206 Y HN -0.340 nan 8.280 nan 0.000 0.467 207 L N 2.634 123.914 121.223 0.094 0.000 2.362 207 L HA 0.737 5.077 4.340 0.000 0.000 0.275 207 L C -1.327 175.521 176.870 -0.036 0.000 0.998 207 L CA -1.067 53.724 54.840 -0.081 0.000 0.820 207 L CB 1.961 43.822 42.059 -0.330 0.000 1.270 207 L HN 0.345 nan 8.230 nan 0.000 0.415 208 V N 1.843 121.748 119.914 -0.017 0.000 2.444 208 V HA 0.362 4.483 4.120 0.000 0.000 0.294 208 V C -0.580 175.387 176.094 -0.212 0.000 1.022 208 V CA -0.598 61.706 62.300 0.006 0.000 0.850 208 V CB 1.702 33.669 31.823 0.240 0.000 0.992 208 V HN 0.828 nan 8.190 nan 0.000 0.426 209 C N 5.664 124.684 119.300 -0.467 0.000 2.281 209 C HA 0.866 5.327 4.460 0.000 0.000 0.323 209 C C 0.231 174.969 174.990 -0.420 0.000 1.270 209 C CA -0.836 57.871 59.018 -0.518 0.000 1.559 209 C CB 0.198 27.366 27.740 -0.953 0.000 2.239 209 C HN 0.802 nan 8.230 nan 0.000 0.488 210 V N -0.367 119.407 119.914 -0.233 0.000 3.167 210 V HA 0.696 4.816 4.120 0.000 0.000 0.310 210 V C -1.059 175.006 176.094 -0.049 0.000 1.207 210 V CA -0.536 61.673 62.300 -0.151 0.000 1.059 210 V CB 1.769 33.438 31.823 -0.257 0.000 1.079 210 V HN 0.631 nan 8.190 nan 0.000 0.446 211 D N 0.336 120.737 120.400 0.001 0.000 2.283 211 D HA 0.358 4.998 4.640 0.000 0.000 0.248 211 D C 0.691 176.874 176.300 -0.195 0.000 1.072 211 D CA -0.008 53.929 54.000 -0.104 0.000 0.929 211 D CB 2.305 43.033 40.800 -0.119 0.000 1.182 211 D HN 0.476 nan 8.370 nan 0.000 0.433 212 V N 1.363 121.080 119.914 -0.327 0.000 2.591 212 V HA -0.131 3.989 4.120 0.000 0.000 0.249 212 V C 0.564 176.525 176.094 -0.221 0.000 1.053 212 V CA 1.041 63.060 62.300 -0.468 0.000 1.068 212 V CB -0.218 31.419 31.823 -0.310 0.000 0.689 212 V HN 0.519 nan 8.190 nan 0.000 0.462 213 D N 0.986 121.175 120.400 -0.352 0.000 2.885 213 D HA 0.125 4.765 4.640 0.000 0.000 0.234 213 D C 0.118 176.245 176.300 -0.289 0.000 1.129 213 D CA 0.214 53.837 54.000 -0.628 0.000 0.991 213 D CB -0.062 40.067 40.800 -1.119 0.000 1.137 213 D HN 0.303 nan 8.370 nan 0.000 0.459 214 M N 0.428 119.975 119.600 -0.088 0.000 2.779 214 M HA 0.423 4.903 4.480 0.000 0.000 0.277 214 M C -0.613 175.677 176.300 -0.017 0.000 1.284 214 M CA -0.611 54.537 55.300 -0.252 0.000 0.801 214 M CB 2.363 34.492 32.600 -0.785 0.000 1.712 214 M HN 0.218 nan 8.290 nan 0.000 0.453 215 E N 0.307 120.373 120.200 -0.224 0.000 2.352 215 E HA 0.620 4.970 4.350 0.000 0.000 0.280 215 E C -1.921 174.656 176.600 -0.039 0.000 0.930 215 E CA -0.633 55.774 56.400 0.012 0.000 0.765 215 E CB 1.754 31.502 29.700 0.079 0.000 1.219 215 E HN 0.311 nan 8.360 nan 0.000 0.434 216 F N 1.431 121.489 119.950 0.180 0.000 2.399 216 F HA 0.423 4.950 4.527 0.000 0.000 0.342 216 F C 1.522 177.333 175.800 0.019 0.000 1.106 216 F CA -0.357 57.767 58.000 0.207 0.000 1.196 216 F CB 1.266 40.400 39.000 0.223 0.000 1.163 216 F HN 0.509 nan 8.300 nan 0.000 0.547 217 R N 0.044 120.511 120.500 -0.054 0.000 2.517 217 R HA 0.177 4.518 4.340 0.000 0.000 0.265 217 R C -0.565 175.390 176.300 -0.575 0.000 0.921 217 R CA -0.019 55.947 56.100 -0.225 0.000 1.054 217 R CB 0.631 30.868 30.300 -0.104 0.000 1.340 217 R HN 0.572 nan 8.270 nan 0.000 0.551 218 D N -1.164 118.844 120.400 -0.654 0.000 2.768 218 D HA 0.026 4.666 4.640 0.000 0.000 0.327 218 D C -1.418 174.823 176.300 -0.099 0.000 1.302 218 D CA -0.774 52.979 54.000 -0.411 0.000 0.897 218 D CB 1.026 41.754 40.800 -0.120 0.000 1.420 218 D HN -0.034 nan 8.370 nan 0.000 0.494 219 H N -0.170 118.936 119.070 0.059 0.000 3.125 219 H HA 0.346 4.902 4.556 0.000 0.000 0.310 219 H C -0.773 174.627 175.328 0.120 0.000 0.980 219 H CA 0.796 56.928 56.048 0.141 0.000 1.422 219 H CB 0.283 30.128 29.762 0.139 0.000 1.432 219 H HN -0.077 nan 8.280 nan 0.000 0.577 220 V N 6.285 125.978 119.914 -0.368 0.000 2.439 220 V HA 0.443 4.563 4.120 0.000 0.000 0.277 220 V C 0.618 176.373 176.094 -0.564 0.000 1.008 220 V CA 0.154 62.381 62.300 -0.122 0.000 0.846 220 V CB 1.157 33.206 31.823 0.377 0.000 1.031 220 V HN 1.040 nan 8.190 nan 0.000 0.441 221 G N 1.992 110.380 108.800 -0.687 0.000 3.217 221 G HA2 0.515 4.475 3.960 0.000 0.000 0.213 221 G HA3 0.515 4.475 3.960 0.000 0.000 0.213 221 G C 1.030 175.561 174.900 -0.615 0.000 1.294 221 G CA 0.240 44.956 45.100 -0.639 0.000 0.987 221 G HN 0.798 nan 8.290 nan 0.000 0.584 222 V N -0.311 119.183 119.914 -0.700 0.000 3.026 222 V HA -0.070 4.050 4.120 0.000 0.000 0.265 222 V C 2.231 177.786 176.094 -0.898 0.000 1.121 222 V CA 2.361 64.036 62.300 -1.043 0.000 1.142 222 V CB -0.728 30.296 31.823 -1.331 0.000 0.730 222 V HN 0.732 nan 8.190 nan 0.000 0.503 223 E N 2.684 122.484 120.200 -0.667 0.000 2.333 223 E HA -0.242 4.108 4.350 0.000 0.000 0.198 223 E C 1.998 178.193 176.600 -0.675 0.000 1.007 223 E CA 2.087 58.066 56.400 -0.702 0.000 0.845 223 E CB -0.632 28.320 29.700 -1.247 0.000 0.766 223 E HN 0.886 nan 8.360 nan 0.000 0.507 224 I N -1.529 118.588 120.570 -0.755 0.000 3.226 224 I HA 0.136 4.306 4.170 0.000 0.000 0.277 224 I C 0.945 176.587 176.117 -0.792 0.000 1.243 224 I CA -0.271 60.485 61.300 -0.907 0.000 1.459 224 I CB -0.096 37.242 38.000 -1.103 0.000 1.093 224 I HN -0.168 nan 8.210 nan 0.000 0.453 225 L N 2.391 123.179 121.223 -0.724 0.000 2.455 225 L HA 0.287 4.627 4.340 0.000 0.000 0.272 225 L C 0.307 177.037 176.870 -0.234 0.000 1.174 225 L CA 0.659 55.099 54.840 -0.666 0.000 0.869 225 L CB 0.409 41.694 42.059 -1.290 0.000 1.130 225 L HN 0.324 nan 8.230 nan 0.000 0.474 226 T N 2.207 116.799 114.554 0.063 0.000 2.676 226 T HA 0.232 4.583 4.350 0.000 0.000 0.308 226 T C -2.359 172.586 174.700 0.408 0.000 1.740 226 T CA -0.713 61.544 62.100 0.262 0.000 0.982 226 T CB 1.427 70.395 68.868 0.166 0.000 1.724 226 T HN 0.180 nan 8.240 nan 0.000 0.497 227 P HA 0.137 nan 4.420 nan 0.000 0.215 227 P C -0.281 177.131 177.300 0.186 0.000 1.153 227 P CA 0.792 64.027 63.100 0.225 0.000 0.853 227 P CB 0.166 31.956 31.700 0.151 0.000 0.788 228 L N -1.402 119.933 121.223 0.186 0.000 2.543 228 L HA 0.506 4.846 4.340 0.000 0.000 0.265 228 L C -1.583 175.387 176.870 0.166 0.000 0.945 228 L CA -1.134 53.771 54.840 0.109 0.000 0.869 228 L CB 1.089 43.194 42.059 0.077 0.000 1.294 228 L HN -0.149 nan 8.230 nan 0.000 0.405 229 F N 2.347 122.325 119.950 0.046 0.000 2.588 229 F HA 1.017 5.544 4.527 0.000 0.000 0.310 229 F C -0.103 175.678 175.800 -0.032 0.000 1.082 229 F CA -0.597 57.393 58.000 -0.017 0.000 0.929 229 F CB 1.574 40.523 39.000 -0.085 0.000 1.254 229 F HN 0.620 nan 8.300 nan 0.000 0.455 230 G N 0.297 109.182 108.800 0.142 0.000 2.600 230 G HA2 0.621 4.581 3.960 0.000 0.000 0.303 230 G HA3 0.621 4.581 3.960 0.000 0.000 0.303 230 G C -1.755 173.281 174.900 0.227 0.000 1.253 230 G CA -1.119 43.997 45.100 0.026 0.000 0.974 230 G HN 0.767 nan 8.290 nan 0.000 0.483 231 T N 1.126 115.833 114.554 0.255 0.000 2.824 231 T HA 0.402 4.752 4.350 0.000 0.000 0.282 231 T C 0.179 174.986 174.700 0.179 0.000 0.993 231 T CA -0.354 61.809 62.100 0.105 0.000 0.967 231 T CB 1.325 70.176 68.868 -0.028 0.000 0.960 231 T HN 0.340 nan 8.240 nan 0.000 0.441 232 L N 3.486 124.741 121.223 0.053 0.000 2.477 232 L HA 0.166 4.507 4.340 0.000 0.000 0.272 232 L C 0.928 177.918 176.870 0.200 0.000 1.157 232 L CA -0.390 54.490 54.840 0.067 0.000 0.889 232 L CB -0.150 41.905 42.059 -0.007 0.000 1.158 232 L HN 0.724 nan 8.230 nan 0.000 0.473 233 H N 6.504 125.677 119.070 0.172 0.000 3.070 233 H HA 0.009 4.565 4.556 0.000 0.000 0.313 233 H C -1.329 174.195 175.328 0.326 0.000 0.997 233 H CA -0.978 55.225 56.048 0.259 0.000 1.438 233 H CB 1.052 31.059 29.762 0.408 0.000 1.455 233 H HN 0.372 nan 8.280 nan 0.000 0.575 234 P HA -0.123 nan 4.420 nan 0.000 0.221 234 P C 0.985 178.461 177.300 0.294 0.000 1.145 234 P CA 1.640 64.882 63.100 0.236 0.000 0.795 234 P CB 0.184 31.712 31.700 -0.287 0.000 0.775 235 G N -2.342 106.703 108.800 0.408 0.000 3.042 235 G HA2 0.061 4.021 3.960 0.000 0.000 0.212 235 G HA3 0.061 4.021 3.960 0.000 0.000 0.212 235 G C 0.542 175.160 174.900 -0.470 0.000 1.166 235 G CA -0.036 45.014 45.100 -0.085 0.000 0.767 235 G HN 0.187 nan 8.290 nan 0.000 0.546 236 F N -0.936 119.084 119.950 0.117 0.000 2.856 236 F HA 0.187 4.715 4.527 0.000 0.000 0.338 236 F C 1.675 177.577 175.800 0.170 0.000 1.100 236 F CA -1.258 56.766 58.000 0.039 0.000 1.150 236 F CB -0.042 38.882 39.000 -0.126 0.000 1.101 236 F HN 0.233 nan 8.300 nan 0.000 0.548 237 Y N -0.794 119.723 120.300 0.361 0.000 2.403 237 Y HA 0.144 4.694 4.550 0.000 0.000 0.291 237 Y C 1.801 177.919 175.900 0.364 0.000 1.143 237 Y CA 1.255 59.573 58.100 0.364 0.000 1.257 237 Y CB -1.003 37.667 38.460 0.350 0.000 0.984 237 Y HN -0.003 nan 8.280 nan 0.000 0.550 238 G N -0.131 108.503 108.800 -0.277 0.000 3.277 238 G HA2 0.219 4.179 3.960 0.000 0.000 0.243 238 G HA3 0.219 4.179 3.960 0.000 0.000 0.243 238 G C -0.139 174.757 174.900 -0.007 0.000 1.107 238 G CA -0.102 44.924 45.100 -0.123 0.000 0.771 238 G HN 0.282 nan 8.290 nan 0.000 0.544 239 S N 0.142 115.903 115.700 0.101 0.000 2.652 239 S HA 0.549 5.019 4.470 0.000 0.000 0.270 239 S C 0.403 175.000 174.600 -0.006 0.000 1.243 239 S CA -0.453 57.798 58.200 0.085 0.000 0.999 239 S CB 1.591 64.915 63.200 0.206 0.000 0.973 239 S HN 0.167 nan 8.310 nan 0.000 0.544 240 S N 0.931 116.533 115.700 -0.163 0.000 2.601 240 S HA 0.134 4.604 4.470 0.000 0.000 0.271 240 S C 1.671 175.812 174.600 -0.765 0.000 1.305 240 S CA -0.801 57.212 58.200 -0.310 0.000 1.022 240 S CB 0.704 63.785 63.200 -0.199 0.000 0.940 240 S HN 0.758 nan 8.310 nan 0.000 0.525 241 R N 1.642 121.587 120.500 -0.925 0.000 2.127 241 R HA -0.161 4.179 4.340 0.000 0.000 0.238 241 R C 0.994 176.835 176.300 -0.765 0.000 1.134 241 R CA 1.780 57.045 56.100 -1.392 0.000 0.975 241 R CB -0.527 29.430 30.300 -0.571 0.000 0.865 241 R HN 0.525 nan 8.270 nan 0.000 0.447 242 E N 1.390 121.350 120.200 -0.401 0.000 2.209 242 E HA -0.123 4.227 4.350 0.000 0.000 0.196 242 E C 1.926 178.420 176.600 -0.175 0.000 0.993 242 E CA 1.496 57.774 56.400 -0.203 0.000 0.819 242 E CB -0.128 29.496 29.700 -0.126 0.000 0.745 242 E HN 0.583 nan 8.360 nan 0.000 0.477 243 A N 0.448 123.133 122.820 -0.225 0.000 2.123 243 A HA 0.094 4.414 4.320 0.000 0.000 0.214 243 A C 0.504 178.096 177.584 0.012 0.000 1.152 243 A CA -0.280 51.719 52.037 -0.063 0.000 0.728 243 A CB -0.348 18.647 19.000 -0.008 0.000 0.814 243 A HN 0.178 nan 8.150 nan 0.000 0.464 244 F N 1.377 121.134 119.950 -0.323 0.000 2.629 244 F HA 0.015 4.543 4.527 0.000 0.000 0.377 244 F C 1.527 176.855 175.800 -0.787 0.000 1.101 244 F CA 0.419 57.926 58.000 -0.823 0.000 1.301 244 F CB 0.656 38.990 39.000 -1.110 0.000 1.062 244 F HN 0.178 nan 8.300 nan 0.000 0.583 245 T N 1.386 115.356 114.554 -0.974 0.000 3.467 245 T HA 0.185 4.535 4.350 0.000 0.000 0.232 245 T C -0.115 174.618 174.700 0.055 0.000 0.876 245 T CA -0.360 61.519 62.100 -0.368 0.000 0.939 245 T CB -1.144 67.563 68.868 -0.269 0.000 1.165 245 T HN 0.364 nan 8.240 nan 0.000 0.615 246 Y N 0.794 121.165 120.300 0.118 0.000 2.335 246 Y HA 0.258 4.808 4.550 0.000 0.000 0.348 246 Y C 1.145 177.123 175.900 0.130 0.000 1.280 246 Y CA -1.328 56.889 58.100 0.196 0.000 1.504 246 Y CB 0.490 39.037 38.460 0.144 0.000 1.366 246 Y HN 0.258 nan 8.280 nan 0.000 0.621 247 E N 1.325 121.681 120.200 0.260 0.000 2.299 247 E HA 0.050 4.400 4.350 0.000 0.000 0.272 247 E C -0.153 176.576 176.600 0.214 0.000 1.043 247 E CA -0.166 56.322 56.400 0.147 0.000 0.895 247 E CB 0.553 30.274 29.700 0.036 0.000 1.011 247 E HN 0.368 nan 8.360 nan 0.000 0.432 248 R N 3.912 124.537 120.500 0.208 0.000 2.393 248 R HA 0.203 4.543 4.340 0.000 0.000 0.244 248 R C -0.114 176.345 176.300 0.264 0.000 0.920 248 R CA -0.039 56.237 56.100 0.294 0.000 1.076 248 R CB 0.015 30.428 30.300 0.187 0.000 1.119 248 R HN 0.390 nan 8.270 nan 0.000 0.524 249 R N 1.124 121.704 120.500 0.133 0.000 2.207 249 R HA 0.210 4.550 4.340 0.000 0.000 0.334 249 R C -1.763 174.362 176.300 -0.291 0.000 1.013 249 R CA -1.766 54.287 56.100 -0.079 0.000 0.858 249 R CB 1.086 31.352 30.300 -0.056 0.000 1.094 249 R HN -0.189 nan 8.270 nan 0.000 0.457 250 P HA -0.172 nan 4.420 nan 0.000 0.221 250 P C 0.499 177.601 177.300 -0.331 0.000 1.145 250 P CA 1.068 63.600 63.100 -0.946 0.000 0.795 250 P CB 0.370 31.605 31.700 -0.774 0.000 0.775 251 Q N -1.142 118.534 119.800 -0.207 0.000 2.437 251 Q HA 0.012 4.352 4.340 0.000 0.000 0.210 251 Q C 0.917 176.889 176.000 -0.047 0.000 0.972 251 Q CA 0.606 56.348 55.803 -0.102 0.000 0.903 251 Q CB -0.466 28.223 28.738 -0.082 0.000 0.967 251 Q HN 0.120 nan 8.270 nan 0.000 0.486 252 S N -0.462 115.221 115.700 -0.028 0.000 2.541 252 S HA 0.118 4.588 4.470 0.000 0.000 0.283 252 S C 0.754 175.393 174.600 0.066 0.000 1.196 252 S CA -0.698 57.516 58.200 0.023 0.000 1.062 252 S CB 0.904 64.108 63.200 0.008 0.000 1.009 252 S HN 0.064 nan 8.310 nan 0.000 0.502 253 Q N 2.682 122.534 119.800 0.087 0.000 2.364 253 Q HA 0.014 4.354 4.340 0.000 0.000 0.207 253 Q C 1.718 177.760 176.000 0.071 0.000 0.970 253 Q CA 1.245 57.110 55.803 0.105 0.000 0.888 253 Q CB -0.487 28.338 28.738 0.145 0.000 0.951 253 Q HN 0.783 nan 8.270 nan 0.000 0.469 254 A N -0.230 122.560 122.820 -0.050 0.000 2.275 254 A HA -0.013 4.307 4.320 0.000 0.000 0.212 254 A C 0.323 177.865 177.584 -0.070 0.000 1.201 254 A CA -0.497 51.425 52.037 -0.192 0.000 0.843 254 A CB -0.434 18.194 19.000 -0.621 0.000 0.873 254 A HN 0.272 nan 8.150 nan 0.000 0.492 255 Y N 0.896 121.138 120.300 -0.097 0.000 2.810 255 Y HA 0.268 4.818 4.550 0.000 0.000 0.332 255 Y C -0.345 175.509 175.900 -0.077 0.000 1.243 255 Y CA -0.050 58.012 58.100 -0.063 0.000 1.537 255 Y CB -0.075 38.361 38.460 -0.040 0.000 1.265 255 Y HN 0.221 nan 8.280 nan 0.000 0.572 256 I N 9.685 129.851 120.570 -0.673 0.000 2.497 256 I HA 0.256 4.426 4.170 0.000 0.000 0.284 256 I C -2.309 173.428 176.117 -0.634 0.000 1.060 256 I CA -2.184 58.701 61.300 -0.693 0.000 1.071 256 I CB 2.060 39.720 38.000 -0.565 0.000 1.216 256 I HN 0.511 nan 8.210 nan 0.000 0.442 257 P HA 0.049 nan 4.420 nan 0.000 0.271 257 P C 0.189 177.464 177.300 -0.041 0.000 1.233 257 P CA -0.299 62.646 63.100 -0.260 0.000 0.789 257 P CB 1.070 32.684 31.700 -0.144 0.000 0.951 258 K N 1.101 121.522 120.400 0.034 0.000 2.211 258 K HA -0.150 4.170 4.320 0.000 0.000 0.204 258 K C 1.035 177.640 176.600 0.008 0.000 1.047 258 K CA 1.748 58.055 56.287 0.034 0.000 0.935 258 K CB -0.736 31.780 32.500 0.027 0.000 0.728 258 K HN 0.614 nan 8.250 nan 0.000 0.452 259 D N -0.095 120.305 120.400 0.000 0.000 2.325 259 D HA 0.020 4.661 4.640 0.000 0.000 0.225 259 D C 0.056 176.352 176.300 -0.006 0.000 1.096 259 D CA 0.008 54.002 54.000 -0.009 0.000 0.844 259 D CB 0.015 40.810 40.800 -0.008 0.000 0.925 259 D HN 0.125 nan 8.370 nan 0.000 0.513 260 E N -0.353 119.850 120.200 0.004 0.000 2.281 260 E HA 0.636 4.986 4.350 0.000 0.000 0.262 260 E C -0.209 176.460 176.600 0.116 0.000 0.933 260 E CA -1.187 55.216 56.400 0.004 0.000 0.809 260 E CB 2.082 31.734 29.700 -0.080 0.000 1.242 260 E HN 0.182 nan 8.360 nan 0.000 0.418 261 G N 1.405 110.271 108.800 0.110 0.000 2.841 261 G HA2 -0.104 3.856 3.960 0.000 0.000 0.684 261 G HA3 -0.104 3.856 3.960 0.000 0.000 0.684 261 G C -0.539 174.500 174.900 0.232 0.000 1.273 261 G CA -0.642 44.632 45.100 0.290 0.000 0.811 261 G HN 0.529 nan 8.290 nan 0.000 0.631 262 D N 0.231 120.746 120.400 0.192 0.000 2.414 262 D HA 0.277 4.917 4.640 0.000 0.000 0.237 262 D C 0.756 176.778 176.300 -0.464 0.000 0.975 262 D CA 1.342 55.268 54.000 -0.123 0.000 0.917 262 D CB 0.313 41.184 40.800 0.118 0.000 1.061 262 D HN 0.347 nan 8.370 nan 0.000 0.480 263 F N -1.333 118.739 119.950 0.202 0.000 2.692 263 F HA 0.340 4.867 4.527 0.000 0.000 0.320 263 F C -0.986 174.399 175.800 -0.692 0.000 1.123 263 F CA -1.341 56.535 58.000 -0.207 0.000 0.961 263 F CB 1.447 40.182 39.000 -0.440 0.000 1.383 263 F HN -0.301 nan 8.300 nan 0.000 0.483 264 Y N 1.807 121.518 120.300 -0.981 0.000 2.417 264 Y HA 0.509 5.059 4.550 0.000 0.000 0.336 264 Y C -1.298 174.368 175.900 -0.390 0.000 0.961 264 Y CA -1.237 56.334 58.100 -0.882 0.000 1.215 264 Y CB 0.108 37.741 38.460 -1.379 0.000 1.120 264 Y HN 0.381 nan 8.280 nan 0.000 0.499 265 Y N 4.850 124.896 120.300 -0.423 0.000 2.354 265 Y HA 0.426 4.976 4.550 0.000 0.000 0.322 265 Y C -0.196 175.541 175.900 -0.273 0.000 1.253 265 Y CA -0.859 57.118 58.100 -0.206 0.000 1.272 265 Y CB 0.820 39.230 38.460 -0.082 0.000 1.255 265 Y HN 0.388 nan 8.280 nan 0.000 0.500 266 L N 1.267 122.579 121.223 0.148 0.000 2.326 266 L HA 0.285 4.625 4.340 0.000 0.000 0.278 266 L C 1.371 178.333 176.870 0.154 0.000 1.092 266 L CA 0.012 54.938 54.840 0.143 0.000 0.810 266 L CB 1.070 43.229 42.059 0.166 0.000 1.153 266 L HN 1.020 nan 8.230 nan 0.000 0.439 267 G N 1.588 110.461 108.800 0.122 0.000 2.572 267 G HA2 -0.091 3.869 3.960 0.000 0.000 0.216 267 G HA3 -0.091 3.869 3.960 0.000 0.000 0.216 267 G C 1.196 176.248 174.900 0.254 0.000 1.133 267 G CA 0.553 45.731 45.100 0.130 0.000 0.791 267 G HN 0.843 nan 8.290 nan 0.000 0.538 268 G N -0.722 108.212 108.800 0.223 0.000 3.088 268 G HA2 0.325 4.285 3.960 0.000 0.000 0.212 268 G HA3 0.325 4.285 3.960 0.000 0.000 0.212 268 G C -0.225 174.867 174.900 0.320 0.000 1.173 268 G CA -0.374 44.855 45.100 0.215 0.000 0.779 268 G HN 0.324 nan 8.290 nan 0.000 0.540 269 F N 1.087 121.180 119.950 0.238 0.000 3.395 269 F HA 0.457 4.984 4.527 0.000 0.000 0.382 269 F C -1.425 174.536 175.800 0.268 0.000 1.264 269 F CA -1.666 56.456 58.000 0.203 0.000 1.277 269 F CB 0.784 39.932 39.000 0.247 0.000 1.780 269 F HN 0.047 nan 8.300 nan 0.000 0.691 270 F N 2.899 123.073 119.950 0.374 0.000 2.685 270 F HA 1.029 5.557 4.527 0.000 0.000 0.315 270 F C -0.434 175.043 175.800 -0.538 0.000 1.126 270 F CA -0.583 57.325 58.000 -0.153 0.000 0.950 270 F CB 1.608 40.488 39.000 -0.200 0.000 1.360 270 F HN 0.507 nan 8.300 nan 0.000 0.469 271 G N -0.823 107.243 108.800 -1.222 0.000 2.335 271 G HA2 0.681 4.641 3.960 0.000 0.000 0.291 271 G HA3 0.681 4.641 3.960 0.000 0.000 0.291 271 G C -0.734 173.722 174.900 -0.741 0.000 1.261 271 G CA 0.081 44.613 45.100 -0.946 0.000 0.871 271 G HN 2.264 nan 8.290 nan 0.000 0.491 272 G N -1.264 107.468 108.800 -0.113 0.000 2.302 272 G HA2 0.560 4.520 3.960 0.000 0.000 0.264 272 G HA3 0.560 4.520 3.960 0.000 0.000 0.264 272 G C 0.183 175.237 174.900 0.257 0.000 1.335 272 G CA 0.695 45.915 45.100 0.200 0.000 0.982 272 G HN 2.241 nan 8.290 nan 0.000 0.473 273 S N -0.482 115.306 115.700 0.148 0.000 2.584 273 S HA 0.407 4.877 4.470 0.000 0.000 0.270 273 S C 1.638 176.192 174.600 -0.077 0.000 1.346 273 S CA 0.275 58.424 58.200 -0.086 0.000 1.018 273 S CB 1.513 64.641 63.200 -0.119 0.000 0.899 273 S HN 1.469 nan 8.310 nan 0.000 0.542 274 V N 1.977 121.818 119.914 -0.121 0.000 2.332 274 V HA -0.244 3.876 4.120 0.000 0.000 0.248 274 V C 2.929 178.985 176.094 -0.063 0.000 1.055 274 V CA 2.427 64.667 62.300 -0.099 0.000 1.038 274 V CB -1.323 30.462 31.823 -0.064 0.000 0.651 274 V HN 1.033 nan 8.190 nan 0.000 0.450 275 Q N -0.365 119.405 119.800 -0.051 0.000 2.061 275 Q HA -0.246 4.095 4.340 0.000 0.000 0.204 275 Q C 2.278 178.260 176.000 -0.031 0.000 0.984 275 Q CA 1.873 57.657 55.803 -0.032 0.000 0.846 275 Q CB -0.078 28.644 28.738 -0.025 0.000 0.902 275 Q HN 0.606 nan 8.270 nan 0.000 0.421 276 E N -0.230 119.956 120.200 -0.024 0.000 2.106 276 E HA -0.115 4.235 4.350 0.000 0.000 0.192 276 E C 2.157 178.727 176.600 -0.051 0.000 0.984 276 E CA 0.973 57.365 56.400 -0.013 0.000 0.806 276 E CB -0.100 29.613 29.700 0.022 0.000 0.750 276 E HN 0.262 nan 8.360 nan 0.000 0.458 277 V N 1.688 121.568 119.914 -0.056 0.000 2.358 277 V HA -0.248 3.872 4.120 0.000 0.000 0.246 277 V C 2.378 178.419 176.094 -0.088 0.000 1.047 277 V CA 1.658 63.923 62.300 -0.057 0.000 1.035 277 V CB -0.478 31.302 31.823 -0.072 0.000 0.658 277 V HN 0.261 nan 8.190 nan 0.000 0.452 278 Q N -0.469 119.285 119.800 -0.077 0.000 2.167 278 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 278 Q C 2.451 178.385 176.000 -0.110 0.000 0.970 278 Q CA 1.259 57.021 55.803 -0.068 0.000 0.855 278 Q CB -0.197 28.526 28.738 -0.025 0.000 0.911 278 Q HN 0.578 nan 8.270 nan 0.000 0.438 279 R N 0.492 120.921 120.500 -0.118 0.000 2.075 279 R HA -0.078 4.262 4.340 0.000 0.000 0.232 279 R C 2.370 178.467 176.300 -0.339 0.000 1.126 279 R CA 0.893 56.909 56.100 -0.139 0.000 0.963 279 R CB -0.290 29.973 30.300 -0.062 0.000 0.858 279 R HN 0.247 nan 8.270 nan 0.000 0.435 280 L N 0.805 121.710 121.223 -0.528 0.000 1.994 280 L HA -0.182 4.159 4.340 0.000 0.000 0.208 280 L C 2.424 178.889 176.870 -0.676 0.000 1.071 280 L CA 2.103 56.287 54.840 -1.094 0.000 0.745 280 L CB -0.559 40.967 42.059 -0.887 0.000 0.892 280 L HN 0.327 nan 8.230 nan 0.000 0.431 281 T N -2.581 111.748 114.554 -0.375 0.000 2.788 281 T HA -0.276 4.075 4.350 0.000 0.000 0.268 281 T C 1.978 176.571 174.700 -0.178 0.000 1.044 281 T CA 1.370 63.324 62.100 -0.243 0.000 1.139 281 T CB -0.497 68.293 68.868 -0.129 0.000 0.867 281 T HN 0.408 nan 8.240 nan 0.000 0.454 282 R N 1.464 121.869 120.500 -0.159 0.000 2.081 282 R HA 0.081 4.421 4.340 0.000 0.000 0.235 282 R C 2.693 178.953 176.300 -0.065 0.000 1.131 282 R CA 1.352 57.406 56.100 -0.077 0.000 0.960 282 R CB -0.798 29.463 30.300 -0.065 0.000 0.856 282 R HN 0.470 nan 8.270 nan 0.000 0.436 283 A N 0.370 123.099 122.820 -0.152 0.000 1.877 283 A HA -0.162 4.158 4.320 0.000 0.000 0.216 283 A C 2.433 179.958 177.584 -0.099 0.000 1.186 283 A CA 1.536 53.514 52.037 -0.099 0.000 0.620 283 A CB -0.909 18.035 19.000 -0.093 0.000 0.822 283 A HN 0.602 nan 8.150 nan 0.000 0.443 284 C N -1.671 117.519 119.300 -0.183 0.000 2.435 284 C HA -0.023 4.438 4.460 0.000 0.000 0.279 284 C C 2.581 177.457 174.990 -0.190 0.000 1.321 284 C CA 1.130 60.042 59.018 -0.177 0.000 1.752 284 C CB -1.556 26.058 27.740 -0.211 0.000 1.959 284 C HN 0.824 nan 8.230 nan 0.000 0.500 285 H N 1.135 120.081 119.070 -0.207 0.000 2.326 285 H HA -0.106 4.450 4.556 0.000 0.000 0.301 285 H C 2.240 177.479 175.328 -0.149 0.000 1.081 285 H CA 1.845 57.788 56.048 -0.175 0.000 1.334 285 H CB -0.262 29.419 29.762 -0.135 0.000 1.385 285 H HN 0.504 nan 8.280 nan 0.000 0.504 286 Q N -0.343 119.351 119.800 -0.177 0.000 2.084 286 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 286 Q C 2.536 178.430 176.000 -0.178 0.000 0.978 286 Q CA 1.206 56.893 55.803 -0.193 0.000 0.844 286 Q CB -0.144 28.551 28.738 -0.072 0.000 0.898 286 Q HN 0.596 nan 8.270 nan 0.000 0.426 287 A N 0.860 123.593 122.820 -0.145 0.000 1.933 287 A HA -0.161 4.159 4.320 0.000 0.000 0.218 287 A C 2.057 179.525 177.584 -0.193 0.000 1.175 287 A CA 1.297 53.277 52.037 -0.095 0.000 0.628 287 A CB -0.446 18.572 19.000 0.030 0.000 0.814 287 A HN 0.280 nan 8.150 nan 0.000 0.444 288 M N -1.174 118.179 119.600 -0.412 0.000 2.229 288 M HA -0.088 4.392 4.480 0.000 0.000 0.264 288 M C 2.288 178.463 176.300 -0.209 0.000 1.063 288 M CA 1.314 56.385 55.300 -0.381 0.000 1.114 288 M CB -0.451 31.902 32.600 -0.412 0.000 1.387 288 M HN 0.429 nan 8.290 nan 0.000 0.420 289 M N -0.523 118.922 119.600 -0.259 0.000 2.132 289 M HA -0.144 4.336 4.480 0.000 0.000 0.263 289 M C 2.175 178.403 176.300 -0.120 0.000 1.065 289 M CA 1.176 56.350 55.300 -0.210 0.000 1.122 289 M CB -0.524 31.902 32.600 -0.290 0.000 1.365 289 M HN 0.112 nan 8.290 nan 0.000 0.411 290 V N 0.604 120.457 119.914 -0.101 0.000 2.343 290 V HA -0.273 3.847 4.120 0.000 0.000 0.247 290 V C 1.683 177.761 176.094 -0.027 0.000 1.051 290 V CA 2.014 64.284 62.300 -0.051 0.000 1.036 290 V CB -0.768 31.038 31.823 -0.029 0.000 0.654 290 V HN 0.371 nan 8.190 nan 0.000 0.451 291 D N -0.585 119.809 120.400 -0.010 0.000 2.117 291 D HA -0.198 4.442 4.640 0.000 0.000 0.197 291 D C 2.196 178.493 176.300 -0.005 0.000 0.987 291 D CA 1.511 55.522 54.000 0.017 0.000 0.829 291 D CB -0.234 40.613 40.800 0.078 0.000 0.961 291 D HN 0.536 nan 8.370 nan 0.000 0.460 292 Q N 0.218 120.004 119.800 -0.024 0.000 2.030 292 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 292 Q C 2.053 178.039 176.000 -0.023 0.000 0.986 292 Q CA 1.864 57.652 55.803 -0.024 0.000 0.843 292 Q CB -0.174 28.541 28.738 -0.039 0.000 0.904 292 Q HN 0.230 nan 8.270 nan 0.000 0.420 293 A N 0.992 123.794 122.820 -0.031 0.000 1.978 293 A HA -0.180 4.141 4.320 0.000 0.000 0.220 293 A C 1.584 179.156 177.584 -0.020 0.000 1.170 293 A CA 1.659 53.680 52.037 -0.026 0.000 0.636 293 A CB -0.479 18.502 19.000 -0.031 0.000 0.810 293 A HN 0.479 nan 8.150 nan 0.000 0.448 294 N N -0.570 118.120 118.700 -0.018 0.000 2.383 294 N HA 0.141 4.881 4.740 0.000 0.000 0.192 294 N C 0.992 176.492 175.510 -0.016 0.000 1.141 294 N CA 0.910 53.951 53.050 -0.016 0.000 0.851 294 N CB 0.174 38.652 38.487 -0.015 0.000 0.976 294 N HN 0.621 nan 8.380 nan 0.000 0.465 295 G N 1.513 110.304 108.800 -0.015 0.000 2.221 295 G HA2 -0.272 3.688 3.960 0.000 0.000 0.265 295 G HA3 -0.272 3.688 3.960 0.000 0.000 0.265 295 G C -0.083 174.808 174.900 -0.015 0.000 1.041 295 G CA 0.317 45.408 45.100 -0.014 0.000 0.807 295 G HN 0.438 nan 8.290 nan 0.000 0.502 296 I N -1.090 119.473 120.570 -0.012 0.000 2.769 296 I HA 0.729 4.899 4.170 0.000 0.000 0.298 296 I C -1.196 174.918 176.117 -0.006 0.000 1.128 296 I CA -1.353 59.937 61.300 -0.015 0.000 1.031 296 I CB 2.131 40.121 38.000 -0.018 0.000 1.235 296 I HN 0.058 nan 8.210 nan 0.000 0.423 297 E N 5.724 125.908 120.200 -0.027 0.000 2.216 297 E HA 0.630 4.980 4.350 0.000 0.000 0.260 297 E C -0.743 175.790 176.600 -0.111 0.000 0.880 297 E CA -0.534 55.845 56.400 -0.035 0.000 0.765 297 E CB 1.839 31.518 29.700 -0.034 0.000 1.174 297 E HN 0.707 nan 8.360 nan 0.000 0.417 298 A N 3.786 126.561 122.820 -0.074 0.000 2.587 298 A HA 0.001 4.321 4.320 0.000 0.000 0.233 298 A C 1.522 178.917 177.584 -0.315 0.000 1.049 298 A CA 0.513 52.461 52.037 -0.149 0.000 0.754 298 A CB 0.366 19.273 19.000 -0.153 0.000 0.977 298 A HN 0.888 nan 8.150 nan 0.000 0.509 299 V N 2.194 121.957 119.914 -0.252 0.000 2.278 299 V HA -0.234 3.887 4.120 0.000 0.000 0.251 299 V C 1.185 176.886 176.094 -0.655 0.000 1.062 299 V CA 2.388 64.445 62.300 -0.406 0.000 1.038 299 V CB -0.383 31.294 31.823 -0.243 0.000 0.646 299 V HN 0.877 nan 8.190 nan 0.000 0.447 300 W N -0.876 120.369 121.300 -0.091 0.000 2.570 300 W HA 0.442 5.103 4.660 0.000 0.000 0.410 300 W C 1.138 177.764 176.519 0.178 0.000 0.889 300 W CA -0.014 57.383 57.345 0.086 0.000 2.386 300 W CB -0.087 29.479 29.460 0.176 0.000 1.228 300 W HN 0.579 nan 8.180 nan 0.000 0.692 301 H N -1.283 117.907 119.070 0.200 0.000 1.452 301 H HA -0.357 4.200 4.556 0.000 0.000 0.090 301 H C 1.489 176.978 175.328 0.268 0.000 0.985 301 H CA 1.598 57.765 56.048 0.198 0.000 1.901 301 H CB -1.097 28.747 29.762 0.137 0.000 2.257 301 H HN 0.029 nan 8.280 nan 0.000 0.961 302 D N 0.583 121.189 120.400 0.343 0.000 2.149 302 D HA -0.183 4.457 4.640 0.000 0.000 0.194 302 D C 2.050 178.445 176.300 0.157 0.000 1.001 302 D CA 1.736 55.849 54.000 0.187 0.000 0.849 302 D CB -0.460 40.375 40.800 0.059 0.000 0.939 302 D HN 0.616 nan 8.370 nan 0.000 0.449 303 E N 0.658 120.970 120.200 0.186 0.000 2.118 303 E HA -0.147 4.203 4.350 0.000 0.000 0.195 303 E C 1.996 178.660 176.600 0.105 0.000 0.992 303 E CA 1.097 57.571 56.400 0.124 0.000 0.804 303 E CB 0.157 29.969 29.700 0.185 0.000 0.741 303 E HN -0.000 nan 8.360 nan 0.000 0.458 304 S N -0.414 115.391 115.700 0.175 0.000 2.368 304 S HA -0.152 4.318 4.470 0.000 0.000 0.225 304 S C 1.588 176.144 174.600 -0.074 0.000 1.030 304 S CA 1.405 59.651 58.200 0.077 0.000 0.999 304 S CB -0.351 62.853 63.200 0.007 0.000 0.844 304 S HN 0.467 nan 8.310 nan 0.000 0.459 305 H N 0.711 119.798 119.070 0.029 0.000 2.428 305 H HA 0.163 4.719 4.556 0.000 0.000 0.296 305 H C 2.044 177.349 175.328 -0.039 0.000 1.062 305 H CA 0.972 57.015 56.048 -0.008 0.000 1.350 305 H CB -0.165 29.582 29.762 -0.026 0.000 1.403 305 H HN 0.216 nan 8.280 nan 0.000 0.533 306 L N 0.278 121.510 121.223 0.015 0.000 2.083 306 L HA -0.174 4.166 4.340 0.000 0.000 0.209 306 L C 1.844 178.692 176.870 -0.037 0.000 1.083 306 L CA 1.294 56.069 54.840 -0.108 0.000 0.752 306 L CB -0.139 41.769 42.059 -0.251 0.000 0.899 306 L HN 0.303 nan 8.230 nan 0.000 0.433 307 N N 0.146 118.836 118.700 -0.016 0.000 2.188 307 N HA -0.218 4.522 4.740 0.000 0.000 0.184 307 N C 1.800 177.278 175.510 -0.053 0.000 1.018 307 N CA 1.207 54.273 53.050 0.027 0.000 0.858 307 N CB -0.004 38.496 38.487 0.021 0.000 0.989 307 N HN 0.241 nan 8.380 nan 0.000 0.426 308 K N 0.708 121.060 120.400 -0.081 0.000 2.057 308 K HA -0.125 4.196 4.320 0.000 0.000 0.206 308 K C 1.960 178.552 176.600 -0.012 0.000 1.050 308 K CA 0.993 57.218 56.287 -0.103 0.000 0.935 308 K CB -0.708 31.749 32.500 -0.071 0.000 0.715 308 K HN 0.164 nan 8.250 nan 0.000 0.439 309 Y N 0.614 120.881 120.300 -0.055 0.000 2.163 309 Y HA -0.065 4.485 4.550 0.000 0.000 0.288 309 Y C 1.570 177.478 175.900 0.014 0.000 1.136 309 Y CA 1.736 59.837 58.100 0.002 0.000 1.147 309 Y CB -0.019 38.377 38.460 -0.106 0.000 0.987 309 Y HN -0.001 nan 8.280 nan 0.000 0.509 310 L N -0.452 120.775 121.223 0.006 0.000 2.291 310 L HA -0.145 4.195 4.340 0.000 0.000 0.214 310 L C 2.202 179.002 176.870 -0.117 0.000 1.120 310 L CA 0.563 55.326 54.840 -0.129 0.000 0.799 310 L CB -0.466 41.373 42.059 -0.367 0.000 0.925 310 L HN 0.338 nan 8.230 nan 0.000 0.446 311 L N -0.312 120.862 121.223 -0.082 0.000 2.072 311 L HA -0.090 4.250 4.340 0.000 0.000 0.205 311 L C 2.539 179.255 176.870 -0.257 0.000 1.079 311 L CA 1.637 56.402 54.840 -0.125 0.000 0.752 311 L CB -0.398 41.568 42.059 -0.155 0.000 0.906 311 L HN 0.054 nan 8.230 nan 0.000 0.436 312 R N -0.801 119.518 120.500 -0.302 0.000 2.246 312 R HA 0.140 4.480 4.340 0.000 0.000 0.199 312 R C -0.130 175.705 176.300 -0.774 0.000 0.984 312 R CA 0.334 56.147 56.100 -0.478 0.000 1.015 312 R CB -0.643 29.382 30.300 -0.459 0.000 0.930 312 R HN 0.516 nan 8.270 nan 0.000 0.475 313 H N 0.414 119.182 119.070 -0.503 0.000 2.854 313 H HA 0.242 4.798 4.556 0.000 0.000 0.275 313 H C -0.571 174.509 175.328 -0.414 0.000 1.198 313 H CA -0.723 55.031 56.048 -0.491 0.000 1.489 313 H CB 0.855 30.181 29.762 -0.727 0.000 1.519 313 H HN -0.357 nan 8.280 nan 0.000 0.503 314 K N 3.829 123.985 120.400 -0.405 0.000 2.472 314 K HA 0.071 4.391 4.320 0.000 0.000 0.280 314 K C -2.314 174.173 176.600 -0.188 0.000 1.028 314 K CA -1.377 54.557 56.287 -0.589 0.000 1.045 314 K CB 0.168 31.857 32.500 -1.352 0.000 0.902 314 K HN 0.461 nan 8.250 nan 0.000 0.478 315 P HA 0.020 nan 4.420 nan 0.000 0.271 315 P C 0.502 178.013 177.300 0.352 0.000 1.218 315 P CA -0.095 63.105 63.100 0.167 0.000 0.780 315 P CB 0.425 32.204 31.700 0.131 0.000 0.901 316 T N -1.028 113.680 114.554 0.257 0.000 3.088 316 T HA 0.106 4.456 4.350 0.000 0.000 0.259 316 T C 0.581 175.410 174.700 0.216 0.000 1.122 316 T CA 0.637 62.892 62.100 0.258 0.000 1.095 316 T CB -0.018 68.965 68.868 0.193 0.000 0.930 316 T HN 0.378 nan 8.240 nan 0.000 0.508 317 K N 0.236 120.758 120.400 0.204 0.000 2.546 317 K HA 0.610 4.930 4.320 0.000 0.000 0.264 317 K C -1.972 174.684 176.600 0.094 0.000 0.937 317 K CA -0.771 55.569 56.287 0.088 0.000 0.833 317 K CB 3.213 35.700 32.500 -0.022 0.000 1.378 317 K HN -0.106 nan 8.250 nan 0.000 0.432 318 V N 3.728 123.631 119.914 -0.018 0.000 2.487 318 V HA 0.421 4.541 4.120 0.000 0.000 0.298 318 V C -0.437 175.500 176.094 -0.262 0.000 1.028 318 V CA -0.926 61.346 62.300 -0.047 0.000 0.860 318 V CB 1.565 33.341 31.823 -0.079 0.000 0.991 318 V HN 0.563 nan 8.190 nan 0.000 0.427 319 L N 4.045 125.068 121.223 -0.334 0.000 2.312 319 L HA 0.501 4.841 4.340 0.000 0.000 0.281 319 L C 0.927 177.523 176.870 -0.457 0.000 1.070 319 L CA -0.159 54.336 54.840 -0.574 0.000 0.805 319 L CB 1.694 43.222 42.059 -0.884 0.000 1.174 319 L HN 0.829 nan 8.230 nan 0.000 0.434 320 S N 2.191 117.539 115.700 -0.587 0.000 2.608 320 S HA 0.221 4.691 4.470 0.000 0.000 0.261 320 S C -1.921 172.431 174.600 -0.413 0.000 1.314 320 S CA -1.047 56.613 58.200 -0.900 0.000 0.992 320 S CB 0.676 62.685 63.200 -1.984 0.000 0.935 320 S HN 0.445 nan 8.310 nan 0.000 0.564 321 P HA -0.036 nan 4.420 nan 0.000 0.229 321 P C 0.815 178.115 177.300 -0.001 0.000 1.150 321 P CA 0.902 63.986 63.100 -0.027 0.000 0.765 321 P CB -0.107 31.640 31.700 0.078 0.000 0.783 322 E N -1.426 118.644 120.200 -0.215 0.000 2.160 322 E HA -0.212 4.139 4.350 0.000 0.000 0.195 322 E C 1.053 177.487 176.600 -0.276 0.000 0.991 322 E CA 1.133 57.354 56.400 -0.298 0.000 0.810 322 E CB -0.552 28.934 29.700 -0.358 0.000 0.742 322 E HN 0.446 nan 8.360 nan 0.000 0.466 323 Y N -0.284 119.965 120.300 -0.085 0.000 2.583 323 Y HA 0.187 4.737 4.550 0.000 0.000 0.293 323 Y C 0.699 176.784 175.900 0.308 0.000 1.157 323 Y CA 0.436 58.550 58.100 0.024 0.000 1.315 323 Y CB 0.488 38.761 38.460 -0.312 0.000 1.021 323 Y HN -0.054 nan 8.280 nan 0.000 0.536 324 L N 0.346 121.766 121.223 0.330 0.000 2.727 324 L HA 0.185 4.525 4.340 0.000 0.000 0.255 324 L C -1.654 175.347 176.870 0.217 0.000 0.983 324 L CA -0.299 54.736 54.840 0.327 0.000 0.945 324 L CB 0.719 43.006 42.059 0.379 0.000 1.242 324 L HN 0.142 nan 8.230 nan 0.000 0.449 325 W N 4.167 125.409 121.300 -0.097 0.000 2.902 325 W HA 0.461 5.121 4.660 0.000 0.000 0.346 325 W C -1.462 174.971 176.519 -0.143 0.000 1.139 325 W CA -0.369 56.900 57.345 -0.126 0.000 1.139 325 W CB 2.264 31.616 29.460 -0.180 0.000 1.439 325 W HN 0.372 nan 8.180 nan 0.000 0.558 326 D N 2.833 122.855 120.400 -0.631 0.000 2.375 326 D HA 0.065 4.705 4.640 0.000 0.000 0.259 326 D C 0.642 176.748 176.300 -0.323 0.000 1.235 326 D CA -0.108 53.672 54.000 -0.367 0.000 0.924 326 D CB 1.418 42.008 40.800 -0.350 0.000 1.143 326 D HN 0.523 nan 8.370 nan 0.000 0.529 327 Q N 2.239 122.065 119.800 0.043 0.000 2.170 327 Q HA -0.201 4.139 4.340 0.000 0.000 0.203 327 Q C 1.617 177.678 176.000 0.102 0.000 0.976 327 Q CA 1.366 57.292 55.803 0.206 0.000 0.858 327 Q CB 0.333 29.189 28.738 0.197 0.000 0.907 327 Q HN 0.590 nan 8.270 nan 0.000 0.433 328 Q N -0.086 119.731 119.800 0.028 0.000 2.084 328 Q HA -0.157 4.184 4.340 0.000 0.000 0.202 328 Q C 1.809 177.810 176.000 0.002 0.000 0.978 328 Q CA 1.314 57.132 55.803 0.024 0.000 0.844 328 Q CB 0.046 28.788 28.738 0.007 0.000 0.898 328 Q HN 0.472 nan 8.270 nan 0.000 0.426 329 L N -0.390 120.798 121.223 -0.058 0.000 2.375 329 L HA 0.039 4.379 4.340 0.000 0.000 0.215 329 L C 1.542 178.364 176.870 -0.080 0.000 1.108 329 L CA 0.285 55.080 54.840 -0.076 0.000 0.830 329 L CB 0.274 42.262 42.059 -0.120 0.000 0.959 329 L HN 0.247 nan 8.230 nan 0.000 0.457 330 L N -1.606 119.558 121.223 -0.098 0.000 2.920 330 L HA 0.407 4.747 4.340 0.000 0.000 0.257 330 L C 1.195 178.243 176.870 0.297 0.000 1.150 330 L CA 0.177 55.015 54.840 -0.005 0.000 0.959 330 L CB 0.449 42.275 42.059 -0.388 0.000 1.321 330 L HN 0.272 nan 8.230 nan 0.000 0.555 331 G N 0.690 109.672 108.800 0.303 0.000 2.539 331 G HA2 -0.330 3.631 3.960 0.000 0.000 0.256 331 G HA3 -0.330 3.631 3.960 0.000 0.000 0.256 331 G C -1.123 174.113 174.900 0.560 0.000 1.233 331 G CA 0.115 45.439 45.100 0.373 0.000 0.936 331 G HN 0.172 nan 8.290 nan 0.000 0.571 332 W N 2.510 123.942 121.300 0.220 0.000 2.330 332 W HA 0.580 5.241 4.660 0.000 0.000 0.286 332 W C -2.344 174.190 176.519 0.024 0.000 1.019 332 W CA -2.293 55.093 57.345 0.069 0.000 1.485 332 W CB -0.121 29.347 29.460 0.013 0.000 1.457 332 W HN 0.547 nan 8.180 nan 0.000 0.359 333 P HA 0.210 nan 4.420 nan 0.000 0.269 333 P C 0.819 178.238 177.300 0.199 0.000 1.215 333 P CA 0.351 63.603 63.100 0.254 0.000 0.780 333 P CB 0.984 32.843 31.700 0.265 0.000 0.898 334 A N 2.004 124.886 122.820 0.103 0.000 2.019 334 A HA -0.137 4.184 4.320 0.000 0.000 0.219 334 A C 2.025 179.631 177.584 0.035 0.000 1.164 334 A CA 1.463 53.521 52.037 0.036 0.000 0.644 334 A CB -1.229 17.773 19.000 0.003 0.000 0.805 334 A HN 0.456 nan 8.150 nan 0.000 0.449 335 V N -0.256 119.685 119.914 0.045 0.000 2.913 335 V HA 0.029 4.150 4.120 0.000 0.000 0.260 335 V C 0.609 176.710 176.094 0.011 0.000 1.098 335 V CA 0.923 63.215 62.300 -0.013 0.000 1.121 335 V CB -0.396 31.437 31.823 0.017 0.000 0.714 335 V HN 0.458 nan 8.190 nan 0.000 0.487 336 L N 0.757 122.002 121.223 0.036 0.000 2.272 336 L HA 0.416 4.756 4.340 0.000 0.000 0.284 336 L C 1.316 178.302 176.870 0.192 0.000 1.045 336 L CA -0.199 54.640 54.840 -0.003 0.000 0.842 336 L CB 1.024 42.843 42.059 -0.400 0.000 1.224 336 L HN 0.108 nan 8.230 nan 0.000 0.430 337 R N 1.540 122.124 120.500 0.140 0.000 2.193 337 R HA 0.089 4.429 4.340 0.000 0.000 0.213 337 R C -0.071 176.359 176.300 0.218 0.000 1.055 337 R CA 0.759 56.955 56.100 0.159 0.000 0.995 337 R CB 0.237 30.579 30.300 0.069 0.000 0.893 337 R HN 0.501 nan 8.270 nan 0.000 0.459 338 K N 0.523 120.975 120.400 0.088 0.000 2.502 338 K HA 0.402 4.722 4.320 0.000 0.000 0.257 338 K C -1.245 175.171 176.600 -0.307 0.000 0.938 338 K CA -0.583 55.696 56.287 -0.013 0.000 0.819 338 K CB 2.546 35.029 32.500 -0.027 0.000 1.333 338 K HN -0.124 nan 8.250 nan 0.000 0.434 339 L N 3.740 124.689 121.223 -0.457 0.000 2.324 339 L HA 0.434 4.774 4.340 0.000 0.000 0.274 339 L C 0.831 177.515 176.870 -0.310 0.000 1.012 339 L CA -0.477 54.030 54.840 -0.555 0.000 0.859 339 L CB 1.054 42.602 42.059 -0.850 0.000 1.224 339 L HN 0.545 nan 8.230 nan 0.000 0.429 340 R N 1.985 122.337 120.500 -0.245 0.000 2.112 340 R HA 0.159 4.499 4.340 0.000 0.000 0.216 340 R C -0.240 176.082 176.300 0.037 0.000 1.080 340 R CA 0.782 56.797 56.100 -0.142 0.000 0.996 340 R CB 0.376 30.518 30.300 -0.263 0.000 0.902 340 R HN 0.267 nan 8.270 nan 0.000 0.449 341 F N 1.704 121.554 119.950 -0.166 0.000 2.562 341 F HA 0.342 4.869 4.527 0.000 0.000 0.319 341 F C -0.773 174.956 175.800 -0.119 0.000 1.154 341 F CA -0.909 56.952 58.000 -0.231 0.000 0.931 341 F CB 1.769 40.658 39.000 -0.184 0.000 1.198 341 F HN -0.081 nan 8.300 nan 0.000 0.444 342 T N 2.263 116.557 114.554 -0.433 0.000 2.883 342 T HA 0.882 5.232 4.350 0.000 0.000 0.296 342 T C -0.458 174.011 174.700 -0.385 0.000 1.117 342 T CA -0.806 61.108 62.100 -0.310 0.000 1.006 342 T CB 1.481 70.272 68.868 -0.128 0.000 1.191 342 T HN 0.865 nan 8.240 nan 0.000 0.508 343 A N 1.224 123.890 122.820 -0.257 0.000 2.407 343 A HA 0.607 4.927 4.320 0.000 0.000 0.248 343 A C 0.675 178.191 177.584 -0.114 0.000 1.082 343 A CA -0.402 51.510 52.037 -0.209 0.000 0.785 343 A CB -0.262 18.641 19.000 -0.163 0.000 1.020 343 A HN 1.713 nan 8.150 nan 0.000 0.489 344 V N 1.567 121.446 119.914 -0.057 0.000 2.407 344 V HA 0.575 4.695 4.120 0.000 0.000 0.278 344 V C -1.401 174.734 176.094 0.069 0.000 1.037 344 V CA -1.540 60.788 62.300 0.047 0.000 0.900 344 V CB 0.212 32.142 31.823 0.178 0.000 0.983 344 V HN 0.926 nan 8.190 nan 0.000 0.459 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.132 63.100 0.053 0.000 0.800 345 P CB 0.000 31.726 31.700 0.043 0.000 0.726