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 2j61_1_A DATA FIRST_RESID 73 DATA SEQUENCE cLTGPRTcKD LLDRGHFLSG WHTIYLPDcR PLTVLcDMDT DGGGWTVFQR DATA SEQUENCE RVDGSVDFYR DWATYKQGFG SRLGEFWLGN DNIHALTAQG TSELRTDLVD DATA SEQUENCE FEDNYQFAKY RSFRVADEAE KYNLVLGAFV EGSAGDSLTF HNNQSFSTKD DATA SEQUENCE QDNDLNTGNc AVMFQGAWWY KNcHTSNLNG RYLRGTHGSF ANGINWKSGK DATA SEQUENCE GYNYSYKVSE MKVRPA 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 73 c HA 0.000 nan 4.570 nan 0.000 0.325 73 c C 0.000 173.968 174.090 -0.204 0.000 1.270 73 c CA 0.000 56.045 56.329 -0.474 0.000 1.963 73 c CB 0.000 42.246 42.510 -0.440 0.000 2.134 74 L N -0.862 120.289 121.223 -0.121 0.000 4.081 74 L HA -0.294 4.052 4.340 0.009 0.000 0.374 74 L C 1.954 178.793 176.870 -0.052 0.000 0.713 74 L CA 2.407 57.207 54.840 -0.067 0.000 2.809 74 L CB -2.164 39.856 42.059 -0.064 0.000 0.820 74 L HN 1.057 nan 8.230 nan 0.000 0.697 75 T N -2.156 112.356 114.554 -0.069 0.000 3.009 75 T HA 0.272 4.628 4.350 0.009 0.000 0.258 75 T C 1.112 175.809 174.700 -0.006 0.000 1.063 75 T CA 0.665 62.742 62.100 -0.038 0.000 1.139 75 T CB -0.227 68.615 68.868 -0.043 0.000 0.890 75 T HN 0.545 nan 8.240 nan 0.000 0.471 76 G N 2.603 111.405 108.800 0.004 0.000 2.531 76 G HA2 0.558 4.523 3.960 0.009 0.000 0.253 76 G HA3 0.558 4.523 3.960 0.009 0.000 0.253 76 G C -2.648 172.329 174.900 0.128 0.000 1.439 76 G CA -1.258 43.912 45.100 0.118 0.000 1.056 76 G HN 0.267 nan 8.290 nan 0.000 0.555 77 P HA 0.542 nan 4.420 nan 0.000 0.298 77 P C -0.572 176.778 177.300 0.083 0.000 1.314 77 P CA -0.661 62.482 63.100 0.072 0.000 0.854 77 P CB 2.609 34.313 31.700 0.007 0.000 1.019 78 R N 0.196 120.716 120.500 0.035 0.000 2.373 78 R HA 0.257 4.603 4.340 0.009 0.000 0.221 78 R C 0.316 176.609 176.300 -0.012 0.000 0.893 78 R CA 0.509 56.628 56.100 0.032 0.000 1.049 78 R CB 0.436 30.754 30.300 0.030 0.000 1.119 78 R HN 0.654 nan 8.270 nan 0.000 0.535 79 T N -5.346 109.184 114.554 -0.040 0.000 2.840 79 T HA 0.150 4.505 4.350 0.009 0.000 0.317 79 T C 0.854 175.498 174.700 -0.093 0.000 1.401 79 T CA -0.917 61.147 62.100 -0.062 0.000 1.028 79 T CB 1.099 69.926 68.868 -0.068 0.000 1.317 79 T HN -0.065 nan 8.240 nan 0.000 0.495 80 c N 1.088 119.627 118.600 -0.101 0.000 2.391 80 c HA -0.097 4.478 4.570 0.009 0.000 0.276 80 c C 2.766 176.766 174.090 -0.150 0.000 1.217 80 c CA 1.621 57.870 56.329 -0.134 0.000 1.766 80 c CB -1.106 41.346 42.510 -0.097 0.000 2.046 80 c HN 1.094 nan 8.230 nan 0.000 0.475 81 K N 1.515 121.824 120.400 -0.151 0.000 2.074 81 K HA -0.172 4.153 4.320 0.009 0.000 0.209 81 K C 1.441 177.966 176.600 -0.125 0.000 1.048 81 K CA 2.017 58.208 56.287 -0.160 0.000 0.926 81 K CB -0.832 31.562 32.500 -0.175 0.000 0.713 81 K HN 0.453 nan 8.250 nan 0.000 0.444 82 D N -0.017 120.320 120.400 -0.104 0.000 2.117 82 D HA -0.124 4.522 4.640 0.009 0.000 0.197 82 D C 1.979 178.226 176.300 -0.087 0.000 0.987 82 D CA 1.192 55.144 54.000 -0.080 0.000 0.829 82 D CB -0.058 40.709 40.800 -0.056 0.000 0.961 82 D HN 0.231 nan 8.370 nan 0.000 0.460 83 L N 0.181 121.331 121.223 -0.122 0.000 2.109 83 L HA -0.108 4.237 4.340 0.009 0.000 0.207 83 L C 2.306 179.093 176.870 -0.138 0.000 1.086 83 L CA 0.204 54.968 54.840 -0.127 0.000 0.760 83 L CB -0.242 41.609 42.059 -0.346 0.000 0.910 83 L HN 0.060 nan 8.230 nan 0.000 0.437 84 L N 0.087 121.204 121.223 -0.177 0.000 1.989 84 L HA -0.259 4.086 4.340 0.009 0.000 0.211 84 L C 1.952 178.697 176.870 -0.209 0.000 1.071 84 L CA 1.981 56.703 54.840 -0.196 0.000 0.749 84 L CB -0.843 41.145 42.059 -0.118 0.000 0.890 84 L HN 0.216 nan 8.230 nan 0.000 0.431 85 D N -0.317 120.006 120.400 -0.129 0.000 2.263 85 D HA -0.131 4.514 4.640 0.009 0.000 0.208 85 D C 1.791 178.023 176.300 -0.113 0.000 0.971 85 D CA 0.895 54.841 54.000 -0.090 0.000 0.867 85 D CB -0.076 40.686 40.800 -0.064 0.000 0.929 85 D HN 0.485 nan 8.370 nan 0.000 0.492 86 R N -0.383 120.028 120.500 -0.148 0.000 2.356 86 R HA 0.266 4.612 4.340 0.009 0.000 0.234 86 R C 0.987 177.072 176.300 -0.358 0.000 0.929 86 R CA 0.377 56.382 56.100 -0.158 0.000 1.084 86 R CB 0.387 30.653 30.300 -0.056 0.000 1.105 86 R HN 0.013 nan 8.270 nan 0.000 0.515 87 G N 1.818 110.274 108.800 -0.574 0.000 2.182 87 G HA2 -0.245 3.720 3.960 0.009 0.000 0.248 87 G HA3 -0.245 3.720 3.960 0.009 0.000 0.248 87 G C -0.326 173.815 174.900 -1.266 0.000 1.042 87 G CA -0.322 44.083 45.100 -1.159 0.000 0.775 87 G HN 0.493 nan 8.290 nan 0.000 0.501 88 H N -0.201 118.413 119.070 -0.760 0.000 2.982 88 H HA 0.327 4.889 4.556 0.009 0.000 0.261 88 H C 0.953 176.020 175.328 -0.435 0.000 1.603 88 H CA -0.414 55.333 56.048 -0.502 0.000 1.398 88 H CB -0.293 29.193 29.762 -0.460 0.000 1.693 88 H HN 0.397 nan 8.280 nan 0.000 0.535 89 F N 0.820 120.788 119.950 0.030 0.000 2.780 89 F HA -0.008 4.525 4.527 0.009 0.000 0.299 89 F C 0.432 176.257 175.800 0.042 0.000 1.146 89 F CA 0.019 58.029 58.000 0.018 0.000 1.428 89 F CB 0.484 39.480 39.000 -0.006 0.000 1.115 89 F HN 0.228 nan 8.300 nan 0.000 0.583 90 L N -0.231 121.109 121.223 0.196 0.000 2.325 90 L HA 0.337 4.682 4.340 0.009 0.000 0.278 90 L C 0.440 177.397 176.870 0.146 0.000 1.023 90 L CA -1.049 53.886 54.840 0.158 0.000 0.811 90 L CB 1.399 43.548 42.059 0.150 0.000 1.249 90 L HN -0.208 nan 8.230 nan 0.000 0.431 91 S N 1.068 116.829 115.700 0.101 0.000 2.563 91 S HA 0.622 5.098 4.470 0.009 0.000 0.284 91 S C 0.425 175.070 174.600 0.074 0.000 1.331 91 S CA 0.210 58.454 58.200 0.074 0.000 1.047 91 S CB 0.703 63.917 63.200 0.023 0.000 0.859 91 S HN 1.001 nan 8.310 nan 0.000 0.514 92 G N 0.424 109.239 108.800 0.025 0.000 2.320 92 G HA2 0.357 4.323 3.960 0.009 0.000 0.296 92 G HA3 0.357 4.323 3.960 0.009 0.000 0.296 92 G C -2.170 172.527 174.900 -0.338 0.000 1.306 92 G CA -1.191 43.828 45.100 -0.136 0.000 0.836 92 G HN 0.589 nan 8.290 nan 0.000 0.517 93 W N 1.498 122.640 121.300 -0.264 0.000 2.546 93 W HA 0.590 5.255 4.660 0.009 0.000 0.323 93 W C 0.381 176.625 176.519 -0.457 0.000 1.272 93 W CA 0.198 57.378 57.345 -0.276 0.000 1.404 93 W CB 0.156 29.478 29.460 -0.230 0.000 1.411 93 W HN 0.482 nan 8.180 nan 0.000 0.480 94 H N -0.130 118.923 119.070 -0.029 0.000 2.737 94 H HA 0.515 5.077 4.556 0.009 0.000 0.358 94 H C 0.023 175.288 175.328 -0.104 0.000 1.187 94 H CA -1.176 54.809 56.048 -0.105 0.000 1.221 94 H CB 1.556 31.178 29.762 -0.232 0.000 1.799 94 H HN 0.104 nan 8.280 nan 0.000 0.568 95 T N 1.001 115.539 114.554 -0.026 0.000 2.743 95 T HA 0.540 4.895 4.350 0.009 0.000 0.292 95 T C -0.116 174.436 174.700 -0.248 0.000 0.972 95 T CA -0.836 61.171 62.100 -0.155 0.000 0.967 95 T CB -0.698 68.047 68.868 -0.205 0.000 0.926 95 T HN 0.550 nan 8.240 nan 0.000 0.459 96 I N 1.962 122.383 120.570 -0.247 0.000 2.676 96 I HA 0.643 4.819 4.170 0.009 0.000 0.309 96 I C -1.109 174.779 176.117 -0.381 0.000 0.990 96 I CA -1.630 59.531 61.300 -0.231 0.000 1.168 96 I CB 1.142 39.079 38.000 -0.106 0.000 1.343 96 I HN 0.515 nan 8.210 nan 0.000 0.482 97 Y N 4.093 124.383 120.300 -0.017 0.000 2.326 97 Y HA 0.517 5.072 4.550 0.009 0.000 0.337 97 Y C 0.338 176.227 175.900 -0.018 0.000 1.023 97 Y CA -0.558 57.533 58.100 -0.014 0.000 1.143 97 Y CB 1.364 39.815 38.460 -0.014 0.000 1.183 97 Y HN 0.430 nan 8.280 nan 0.000 0.485 98 L N 5.298 126.593 121.223 0.121 0.000 2.470 98 L HA 0.099 4.445 4.340 0.009 0.000 0.243 98 L C -1.222 175.683 176.870 0.058 0.000 1.227 98 L CA -1.564 53.310 54.840 0.057 0.000 0.824 98 L CB 0.183 42.262 42.059 0.034 0.000 1.175 98 L HN 0.476 nan 8.230 nan 0.000 0.503 99 P HA -0.162 nan 4.420 nan 0.000 0.216 99 P C 0.609 177.919 177.300 0.017 0.000 1.153 99 P CA 1.227 64.332 63.100 0.009 0.000 0.848 99 P CB -0.170 31.519 31.700 -0.019 0.000 0.787 100 D N -2.194 118.220 120.400 0.023 0.000 2.403 100 D HA -0.123 4.522 4.640 0.009 0.000 0.227 100 D C 0.861 177.184 176.300 0.039 0.000 0.995 100 D CA 0.328 54.346 54.000 0.030 0.000 0.928 100 D CB -1.177 39.646 40.800 0.037 0.000 0.887 100 D HN 0.182 nan 8.370 nan 0.000 0.529 101 c N -0.570 118.065 118.600 0.057 0.000 5.189 101 c HA -0.253 4.322 4.570 0.009 0.000 0.253 101 c C 0.897 175.084 174.090 0.161 0.000 1.601 101 c CA 0.382 56.754 56.329 0.071 0.000 1.533 101 c CB -2.393 40.112 42.510 -0.008 0.000 2.164 101 c HN 0.707 nan 8.230 nan 0.000 0.604 102 R N 1.980 122.562 120.500 0.137 0.000 2.679 102 R HA 0.304 4.650 4.340 0.009 0.000 0.268 102 R C -2.176 174.255 176.300 0.217 0.000 1.044 102 R CA 0.058 56.251 56.100 0.156 0.000 1.105 102 R CB 0.570 30.921 30.300 0.084 0.000 0.989 102 R HN 0.449 nan 8.270 nan 0.000 0.447 103 P HA 0.163 nan 4.420 nan 0.000 0.292 103 P C -1.159 176.070 177.300 -0.118 0.000 1.287 103 P CA -0.168 62.860 63.100 -0.120 0.000 0.800 103 P CB 1.081 32.737 31.700 -0.073 0.000 0.945 104 L N 2.923 124.040 121.223 -0.177 0.000 2.385 104 L HA 0.380 4.726 4.340 0.009 0.000 0.273 104 L C -0.300 176.505 176.870 -0.110 0.000 0.990 104 L CA -0.485 54.293 54.840 -0.103 0.000 0.821 104 L CB 2.492 44.513 42.059 -0.063 0.000 1.279 104 L HN 0.281 nan 8.230 nan 0.000 0.412 105 T N 3.873 118.392 114.554 -0.059 0.000 2.771 105 T HA 0.485 4.840 4.350 0.009 0.000 0.291 105 T C -0.092 174.689 174.700 0.134 0.000 0.954 105 T CA -0.312 61.795 62.100 0.012 0.000 1.045 105 T CB 1.160 70.026 68.868 -0.004 0.000 0.917 105 T HN 0.435 nan 8.240 nan 0.000 0.484 106 V N 1.769 121.755 119.914 0.120 0.000 3.126 106 V HA 0.745 4.871 4.120 0.009 0.000 0.314 106 V C -0.769 175.093 176.094 -0.385 0.000 1.138 106 V CA -1.463 60.825 62.300 -0.019 0.000 1.034 106 V CB 1.777 33.564 31.823 -0.060 0.000 1.075 106 V HN 0.572 nan 8.190 nan 0.000 0.442 107 L N 2.268 122.950 121.223 -0.902 0.000 2.260 107 L HA 0.557 4.903 4.340 0.009 0.000 0.289 107 L C -0.154 176.506 176.870 -0.350 0.000 1.057 107 L CA -0.033 54.221 54.840 -0.977 0.000 0.811 107 L CB -0.012 41.407 42.059 -1.066 0.000 1.184 107 L HN 0.917 nan 8.230 nan 0.000 0.429 108 c N 4.230 122.712 118.600 -0.197 0.000 2.373 108 c HA 0.228 4.803 4.570 0.009 0.000 0.354 108 c C 0.295 174.367 174.090 -0.029 0.000 1.249 108 c CA -0.839 55.453 56.329 -0.061 0.000 1.784 108 c CB -0.229 42.263 42.510 -0.031 0.000 2.408 108 c HN 0.705 nan 8.230 nan 0.000 0.542 109 D N 4.251 124.670 120.400 0.031 0.000 2.359 109 D HA 0.117 4.763 4.640 0.009 0.000 0.250 109 D C 0.549 176.925 176.300 0.126 0.000 1.264 109 D CA -0.130 53.912 54.000 0.071 0.000 0.911 109 D CB 0.600 41.442 40.800 0.070 0.000 1.056 109 D HN 0.360 nan 8.370 nan 0.000 0.499 110 M N 2.737 122.387 119.600 0.083 0.000 2.571 110 M HA 0.107 4.593 4.480 0.009 0.000 0.235 110 M C 0.471 176.835 176.300 0.106 0.000 1.216 110 M CA 0.007 55.358 55.300 0.084 0.000 0.979 110 M CB -0.218 32.427 32.600 0.075 0.000 1.616 110 M HN 0.386 nan 8.290 nan 0.000 0.469 111 D N -0.002 120.467 120.400 0.116 0.000 3.045 111 D HA 0.073 4.719 4.640 0.009 0.000 0.196 111 D C -0.268 176.080 176.300 0.079 0.000 1.520 111 D CA 0.690 54.737 54.000 0.078 0.000 1.466 111 D CB 0.266 41.093 40.800 0.045 0.000 1.152 111 D HN 0.047 nan 8.370 nan 0.000 0.254 112 T N 2.438 117.020 114.554 0.047 0.000 2.777 112 T HA -0.006 4.350 4.350 0.009 0.000 0.273 112 T C -0.009 174.760 174.700 0.115 0.000 1.016 112 T CA 1.217 63.306 62.100 -0.019 0.000 1.156 112 T CB -0.094 68.662 68.868 -0.188 0.000 1.019 112 T HN 0.345 nan 8.240 nan 0.000 0.503 113 D N 2.075 122.488 120.400 0.022 0.000 2.723 113 D HA -0.196 4.450 4.640 0.009 0.000 0.236 113 D C 1.160 177.569 176.300 0.182 0.000 1.138 113 D CA 2.041 56.093 54.000 0.086 0.000 0.676 113 D CB -1.387 39.498 40.800 0.142 0.000 1.069 113 D HN 1.238 nan 8.370 nan 0.000 0.430 114 G N -1.650 107.207 108.800 0.096 0.000 2.168 114 G HA2 0.073 4.038 3.960 0.009 0.000 0.263 114 G HA3 0.073 4.038 3.960 0.009 0.000 0.263 114 G C 1.364 176.296 174.900 0.054 0.000 0.977 114 G CA 0.807 45.940 45.100 0.056 0.000 0.659 114 G HN 1.804 nan 8.290 nan 0.000 0.533 115 G N -1.215 107.679 108.800 0.156 0.000 2.750 115 G HA2 0.425 4.390 3.960 0.009 0.000 0.228 115 G HA3 0.425 4.390 3.960 0.009 0.000 0.228 115 G C 1.579 176.402 174.900 -0.128 0.000 1.367 115 G CA 1.334 46.511 45.100 0.128 0.000 0.871 115 G HN 2.527 nan 8.290 nan 0.000 0.560 116 G N -2.523 106.203 108.800 -0.123 0.000 2.162 116 G HA2 -0.202 3.763 3.960 0.009 0.000 0.260 116 G HA3 -0.202 3.763 3.960 0.009 0.000 0.260 116 G C 0.448 175.152 174.900 -0.327 0.000 0.976 116 G CA 1.116 46.063 45.100 -0.255 0.000 0.655 116 G HN 1.509 nan 8.290 nan 0.000 0.533 117 W N 0.381 121.642 121.300 -0.065 0.000 2.261 117 W HA 0.590 5.255 4.660 0.008 0.000 0.323 117 W C 0.622 177.098 176.519 -0.071 0.000 1.243 117 W CA -0.245 57.061 57.345 -0.065 0.000 1.210 117 W CB 1.020 30.432 29.460 -0.080 0.000 1.149 117 W HN -0.007 nan 8.180 nan 0.000 0.562 118 T N 3.156 117.829 114.554 0.199 0.000 2.762 118 T HA 0.276 4.632 4.350 0.009 0.000 0.303 118 T C -0.235 174.540 174.700 0.126 0.000 0.977 118 T CA -0.535 61.627 62.100 0.104 0.000 0.961 118 T CB 0.165 69.082 68.868 0.081 0.000 0.944 118 T HN 0.079 nan 8.240 nan 0.000 0.481 119 V N 6.291 126.233 119.914 0.047 0.000 2.508 119 V HA 0.176 4.301 4.120 0.009 0.000 0.281 119 V C 0.795 176.959 176.094 0.116 0.000 1.041 119 V CA 0.010 62.308 62.300 -0.004 0.000 1.016 119 V CB 0.004 31.810 31.823 -0.029 0.000 0.984 119 V HN 0.945 nan 8.190 nan 0.000 0.478 120 F N 1.760 121.681 119.950 -0.048 0.000 2.717 120 F HA 0.452 4.985 4.527 0.010 0.000 0.297 120 F C 0.547 176.173 175.800 -0.289 0.000 1.113 120 F CA -0.016 57.927 58.000 -0.094 0.000 1.319 120 F CB 0.315 39.177 39.000 -0.231 0.000 1.097 120 F HN 0.435 nan 8.300 nan 0.000 0.595 121 Q N 1.776 121.174 119.800 -0.670 0.000 2.359 121 Q HA 0.518 4.863 4.340 0.009 0.000 0.274 121 Q C -1.687 173.913 176.000 -0.666 0.000 1.074 121 Q CA -0.643 54.871 55.803 -0.482 0.000 0.810 121 Q CB 2.886 31.668 28.738 0.073 0.000 1.342 121 Q HN 0.516 nan 8.270 nan 0.000 0.427 122 R N 2.218 122.310 120.500 -0.680 0.000 2.515 122 R HA 0.476 4.822 4.340 0.009 0.000 0.278 122 R C -1.360 174.774 176.300 -0.278 0.000 1.107 122 R CA -0.486 55.320 56.100 -0.490 0.000 0.945 122 R CB 1.124 31.083 30.300 -0.568 0.000 1.219 122 R HN 0.497 nan 8.270 nan 0.000 0.434 123 R N 2.862 123.225 120.500 -0.229 0.000 2.711 123 R HA 0.560 4.906 4.340 0.009 0.000 0.284 123 R C -0.502 175.779 176.300 -0.031 0.000 0.968 123 R CA -0.826 55.187 56.100 -0.145 0.000 0.924 123 R CB 1.988 32.202 30.300 -0.144 0.000 1.162 123 R HN 0.447 nan 8.270 nan 0.000 0.465 124 V N 0.792 120.704 119.914 -0.004 0.000 3.991 124 V HA -0.017 4.108 4.120 0.009 0.000 0.287 124 V C -0.596 175.458 176.094 -0.067 0.000 1.744 124 V CA 1.017 63.314 62.300 -0.004 0.000 1.275 124 V CB 0.494 32.302 31.823 -0.024 0.000 0.997 124 V HN 0.917 nan 8.190 nan 0.000 0.373 125 D N -1.414 118.728 120.400 -0.431 0.000 2.440 125 D HA 0.182 4.827 4.640 0.009 0.000 0.481 125 D C 1.224 176.976 176.300 -0.914 0.000 1.095 125 D CA 1.092 54.793 54.000 -0.498 0.000 1.044 125 D CB 0.246 40.951 40.800 -0.159 0.000 1.513 125 D HN 0.950 nan 8.370 nan 0.000 0.416 126 G N 0.535 108.559 108.800 -1.294 0.000 2.175 126 G HA2 -0.323 3.643 3.960 0.009 0.000 0.244 126 G HA3 -0.323 3.643 3.960 0.009 0.000 0.244 126 G C 1.163 175.937 174.900 -0.210 0.000 0.982 126 G CA 0.962 45.578 45.100 -0.807 0.000 0.641 126 G HN 0.954 nan 8.290 nan 0.000 0.527 127 S N -1.319 114.289 115.700 -0.153 0.000 2.453 127 S HA 0.414 4.890 4.470 0.009 0.000 0.231 127 S C 0.816 175.454 174.600 0.063 0.000 1.005 127 S CA 0.976 59.164 58.200 -0.021 0.000 0.949 127 S CB 0.599 63.795 63.200 -0.007 0.000 0.774 127 S HN 0.935 nan 8.310 nan 0.000 0.510 128 V N 2.590 122.594 119.914 0.150 0.000 2.448 128 V HA 0.348 4.473 4.120 0.009 0.000 0.295 128 V C -0.624 175.658 176.094 0.312 0.000 1.025 128 V CA -1.004 61.430 62.300 0.223 0.000 0.859 128 V CB 1.601 33.605 31.823 0.303 0.000 0.988 128 V HN 0.164 nan 8.190 nan 0.000 0.431 129 D N 2.933 123.441 120.400 0.180 0.000 2.426 129 D HA 0.054 4.699 4.640 0.009 0.000 0.261 129 D C 0.278 176.652 176.300 0.123 0.000 1.245 129 D CA 0.474 54.575 54.000 0.169 0.000 0.917 129 D CB 0.441 41.271 40.800 0.051 0.000 1.123 129 D HN 0.413 nan 8.370 nan 0.000 0.508 130 F N 2.659 122.763 119.950 0.256 0.000 2.727 130 F HA 0.070 4.602 4.527 0.008 0.000 0.302 130 F C 0.511 176.501 175.800 0.317 0.000 1.097 130 F CA -0.338 57.897 58.000 0.392 0.000 1.330 130 F CB -0.072 39.180 39.000 0.419 0.000 1.084 130 F HN 0.371 nan 8.300 nan 0.000 0.578 131 Y N 1.861 122.247 120.300 0.144 0.000 2.724 131 Y HA 0.517 5.072 4.550 0.009 0.000 0.332 131 Y C -0.300 175.607 175.900 0.011 0.000 1.276 131 Y CA -0.878 57.288 58.100 0.109 0.000 1.597 131 Y CB -0.536 37.972 38.460 0.079 0.000 1.584 131 Y HN -0.230 nan 8.280 nan 0.000 0.478 132 R N 2.473 122.914 120.500 -0.099 0.000 2.686 132 R HA 0.269 4.615 4.340 0.009 0.000 0.286 132 R C -0.652 175.644 176.300 -0.006 0.000 0.969 132 R CA -1.091 54.895 56.100 -0.190 0.000 0.898 132 R CB 0.738 30.659 30.300 -0.632 0.000 1.183 132 R HN 0.701 nan 8.270 nan 0.000 0.456 133 D N 0.306 120.676 120.400 -0.050 0.000 2.393 133 D HA -0.094 4.551 4.640 0.009 0.000 0.246 133 D C 0.869 177.309 176.300 0.233 0.000 1.275 133 D CA -0.470 53.567 54.000 0.063 0.000 0.979 133 D CB 0.457 41.281 40.800 0.040 0.000 1.101 133 D HN 0.481 nan 8.370 nan 0.000 0.505 134 W N 0.294 121.655 121.300 0.102 0.000 2.363 134 W HA -0.167 4.499 4.660 0.010 0.000 0.296 134 W C 1.737 178.384 176.519 0.214 0.000 1.212 134 W CA 1.748 59.202 57.345 0.182 0.000 1.260 134 W CB -0.400 29.147 29.460 0.145 0.000 1.131 134 W HN 0.531 nan 8.180 nan 0.000 0.530 135 A N 0.402 123.430 122.820 0.347 0.000 1.873 135 A HA -0.176 4.149 4.320 0.009 0.000 0.215 135 A C 1.942 179.607 177.584 0.134 0.000 1.186 135 A CA 2.346 54.529 52.037 0.243 0.000 0.616 135 A CB -1.329 17.788 19.000 0.196 0.000 0.823 135 A HN 0.239 nan 8.150 nan 0.000 0.442 136 T N -1.354 113.257 114.554 0.095 0.000 2.759 136 T HA -0.153 4.202 4.350 0.009 0.000 0.269 136 T C 1.598 176.367 174.700 0.114 0.000 1.042 136 T CA 1.772 63.886 62.100 0.022 0.000 1.140 136 T CB -0.400 68.357 68.868 -0.185 0.000 0.864 136 T HN 0.577 nan 8.240 nan 0.000 0.455 137 Y N 0.862 121.196 120.300 0.057 0.000 2.475 137 Y HA 0.144 4.702 4.550 0.013 0.000 0.289 137 Y C 2.436 178.294 175.900 -0.071 0.000 1.121 137 Y CA 0.514 58.653 58.100 0.065 0.000 1.257 137 Y CB 0.043 38.416 38.460 -0.146 0.000 1.026 137 Y HN 0.003 nan 8.280 nan 0.000 0.555 138 K N 0.906 121.277 120.400 -0.049 0.000 1.991 138 K HA -0.254 4.072 4.320 0.009 0.000 0.212 138 K C 1.813 178.434 176.600 0.034 0.000 1.049 138 K CA 2.251 58.498 56.287 -0.066 0.000 0.932 138 K CB -0.133 32.408 32.500 0.069 0.000 0.717 138 K HN 0.523 nan 8.250 nan 0.000 0.441 139 Q N -0.575 119.275 119.800 0.083 0.000 2.230 139 Q HA 0.103 4.448 4.340 0.009 0.000 0.202 139 Q C 0.591 176.635 176.000 0.073 0.000 0.963 139 Q CA 0.683 56.532 55.803 0.076 0.000 0.866 139 Q CB 0.030 28.813 28.738 0.076 0.000 0.931 139 Q HN 0.350 nan 8.270 nan 0.000 0.452 140 G N 1.253 110.137 108.800 0.139 0.000 2.784 140 G HA2 0.006 3.972 3.960 0.009 0.000 0.686 140 G HA3 0.006 3.972 3.960 0.009 0.000 0.686 140 G C -0.662 174.333 174.900 0.158 0.000 1.156 140 G CA -0.406 44.763 45.100 0.115 0.000 0.757 140 G HN 0.403 nan 8.290 nan 0.000 0.642 141 F N 0.289 120.235 119.950 -0.007 0.000 2.706 141 F HA 0.985 5.516 4.527 0.008 0.000 0.328 141 F C 0.906 176.695 175.800 -0.018 0.000 1.123 141 F CA -0.326 57.623 58.000 -0.086 0.000 0.978 141 F CB 1.305 40.168 39.000 -0.228 0.000 1.404 141 F HN 2.354 nan 8.300 nan 0.000 0.497 142 G N 0.499 109.396 108.800 0.162 0.000 2.428 142 G HA2 0.346 4.311 3.960 0.009 0.000 0.202 142 G HA3 0.346 4.311 3.960 0.009 0.000 0.202 142 G C -1.194 173.760 174.900 0.090 0.000 1.247 142 G CA -0.377 44.799 45.100 0.127 0.000 1.020 142 G HN 1.657 nan 8.290 nan 0.000 0.529 143 S N -1.553 114.229 115.700 0.137 0.000 2.569 143 S HA 0.698 5.174 4.470 0.009 0.000 0.280 143 S C 1.011 175.614 174.600 0.004 0.000 1.111 143 S CA 0.132 58.342 58.200 0.017 0.000 0.887 143 S CB 2.044 65.258 63.200 0.023 0.000 1.095 143 S HN 0.841 nan 8.310 nan 0.000 0.476 144 R N 0.814 121.131 120.500 -0.306 0.000 2.189 144 R HA 0.141 4.486 4.340 0.009 0.000 0.218 144 R C 0.794 177.103 176.300 0.015 0.000 1.074 144 R CA 0.802 56.540 56.100 -0.603 0.000 0.991 144 R CB -0.296 29.171 30.300 -1.389 0.000 0.883 144 R HN 0.540 nan 8.270 nan 0.000 0.457 145 L N -1.278 119.951 121.223 0.010 0.000 2.558 145 L HA 0.173 4.519 4.340 0.009 0.000 0.225 145 L C 1.191 178.163 176.870 0.170 0.000 1.128 145 L CA 0.712 55.609 54.840 0.095 0.000 0.868 145 L CB 0.592 42.667 42.059 0.026 0.000 1.006 145 L HN 0.176 nan 8.230 nan 0.000 0.454 146 G N -1.778 107.162 108.800 0.233 0.000 3.433 146 G HA2 0.287 4.252 3.960 0.009 0.000 0.173 146 G HA3 0.287 4.252 3.960 0.009 0.000 0.173 146 G C -0.828 174.250 174.900 0.296 0.000 1.196 146 G CA -0.418 44.807 45.100 0.208 0.000 1.062 146 G HN 0.123 nan 8.290 nan 0.000 0.699 147 E N -0.151 120.201 120.200 0.253 0.000 2.283 147 E HA 0.592 4.947 4.350 0.009 0.000 0.271 147 E C -0.938 175.918 176.600 0.427 0.000 1.031 147 E CA -0.418 56.151 56.400 0.282 0.000 0.868 147 E CB 1.699 31.592 29.700 0.322 0.000 1.094 147 E HN 0.485 nan 8.360 nan 0.000 0.401 148 F N -1.641 118.481 119.950 0.286 0.000 2.877 148 F HA 0.551 5.083 4.527 0.009 0.000 0.319 148 F C -2.022 173.830 175.800 0.086 0.000 1.174 148 F CA -1.244 56.792 58.000 0.059 0.000 0.903 148 F CB 1.361 40.408 39.000 0.079 0.000 1.357 148 F HN 0.539 nan 8.300 nan 0.000 0.472 149 W N 4.716 125.870 121.300 -0.243 0.000 2.756 149 W HA 0.362 5.027 4.660 0.009 0.000 0.333 149 W C -0.556 175.991 176.519 0.047 0.000 1.025 149 W CA -0.886 56.323 57.345 -0.227 0.000 1.246 149 W CB 1.997 30.980 29.460 -0.796 0.000 1.358 149 W HN 0.864 nan 8.180 nan 0.000 0.444 150 L N 4.721 125.886 121.223 -0.096 0.000 2.189 150 L HA -0.029 4.317 4.340 0.009 0.000 0.214 150 L C 1.035 177.774 176.870 -0.218 0.000 1.097 150 L CA 2.328 57.128 54.840 -0.067 0.000 0.764 150 L CB -0.437 41.611 42.059 -0.019 0.000 0.900 150 L HN 0.758 nan 8.230 nan 0.000 0.436 151 G N -1.248 107.275 108.800 -0.462 0.000 2.906 151 G HA2 -0.205 3.761 3.960 0.009 0.000 0.686 151 G HA3 -0.205 3.761 3.960 0.009 0.000 0.686 151 G C -0.009 174.766 174.900 -0.210 0.000 1.170 151 G CA -0.221 44.804 45.100 -0.125 0.000 0.775 151 G HN 0.070 nan 8.290 nan 0.000 0.630 152 N N 0.452 119.048 118.700 -0.173 0.000 2.244 152 N HA -0.070 4.676 4.740 0.009 0.000 0.183 152 N C 1.673 176.993 175.510 -0.316 0.000 1.016 152 N CA 1.459 54.184 53.050 -0.541 0.000 0.866 152 N CB -0.025 37.580 38.487 -1.469 0.000 0.980 152 N HN 0.667 nan 8.380 nan 0.000 0.430 153 D N 1.004 121.363 120.400 -0.070 0.000 2.097 153 D HA -0.088 4.558 4.640 0.009 0.000 0.195 153 D C 1.452 177.808 176.300 0.093 0.000 0.989 153 D CA 0.773 54.864 54.000 0.152 0.000 0.827 153 D CB -0.294 40.610 40.800 0.173 0.000 0.966 153 D HN 0.218 nan 8.370 nan 0.000 0.456 154 N N 1.058 119.757 118.700 -0.003 0.000 2.084 154 N HA -0.095 4.651 4.740 0.009 0.000 0.190 154 N C 2.203 177.674 175.510 -0.065 0.000 1.030 154 N CA 0.503 53.535 53.050 -0.031 0.000 0.849 154 N CB -0.326 38.125 38.487 -0.060 0.000 1.012 154 N HN 0.291 nan 8.380 nan 0.000 0.423 155 I N 0.797 121.281 120.570 -0.143 0.000 2.163 155 I HA -0.307 3.868 4.170 0.009 0.000 0.243 155 I C 2.507 178.581 176.117 -0.072 0.000 1.085 155 I CA 1.265 62.441 61.300 -0.206 0.000 1.347 155 I CB -0.584 37.168 38.000 -0.413 0.000 1.044 155 I HN 0.338 nan 8.210 nan 0.000 0.408 156 H N 1.684 120.715 119.070 -0.065 0.000 2.290 156 H HA -0.217 4.346 4.556 0.011 0.000 0.298 156 H C 2.249 177.579 175.328 0.004 0.000 1.087 156 H CA 1.917 57.968 56.048 0.005 0.000 1.291 156 H CB 0.122 29.953 29.762 0.116 0.000 1.369 156 H HN 0.328 nan 8.280 nan 0.000 0.492 157 A N 1.604 124.339 122.820 -0.142 0.000 1.958 157 A HA -0.182 4.143 4.320 0.009 0.000 0.221 157 A C 2.836 180.325 177.584 -0.159 0.000 1.178 157 A CA 1.650 53.581 52.037 -0.178 0.000 0.642 157 A CB -0.989 17.994 19.000 -0.028 0.000 0.816 157 A HN 0.502 nan 8.150 nan 0.000 0.453 158 L N -0.742 120.418 121.223 -0.106 0.000 2.056 158 L HA -0.111 4.235 4.340 0.009 0.000 0.207 158 L C 2.410 179.243 176.870 -0.062 0.000 1.078 158 L CA 1.881 56.683 54.840 -0.063 0.000 0.749 158 L CB -0.315 41.724 42.059 -0.035 0.000 0.901 158 L HN 0.662 nan 8.230 nan 0.000 0.433 159 T N -4.696 109.808 114.554 -0.084 0.000 3.134 159 T HA 0.317 4.673 4.350 0.009 0.000 0.260 159 T C 1.044 175.689 174.700 -0.093 0.000 1.027 159 T CA 0.332 62.405 62.100 -0.044 0.000 0.913 159 T CB 0.674 69.541 68.868 -0.001 0.000 1.046 159 T HN 0.192 nan 8.240 nan 0.000 0.553 160 A N 1.044 123.757 122.820 -0.178 0.000 2.267 160 A HA 0.395 4.720 4.320 0.009 0.000 0.213 160 A C 0.975 178.499 177.584 -0.101 0.000 1.192 160 A CA -0.166 51.751 52.037 -0.200 0.000 0.851 160 A CB -0.069 18.591 19.000 -0.567 0.000 0.881 160 A HN 0.730 nan 8.150 nan 0.000 0.494 161 Q N -2.497 117.256 119.800 -0.078 0.000 2.495 161 Q HA 0.610 4.955 4.340 0.009 0.000 0.283 161 Q C 0.623 176.606 176.000 -0.028 0.000 1.097 161 Q CA -0.334 55.445 55.803 -0.041 0.000 0.836 161 Q CB 1.045 29.761 28.738 -0.036 0.000 1.426 161 Q HN 0.948 nan 8.270 nan 0.000 0.459 162 G N 0.503 109.293 108.800 -0.016 0.000 2.581 162 G HA2 -0.208 3.758 3.960 0.009 0.000 0.291 162 G HA3 -0.208 3.758 3.960 0.009 0.000 0.291 162 G C -0.301 174.599 174.900 -0.000 0.000 1.277 162 G CA 0.458 45.552 45.100 -0.009 0.000 0.959 162 G HN 1.660 nan 8.290 nan 0.000 0.554 163 T N -4.197 110.362 114.554 0.007 0.000 2.942 163 T HA 0.657 5.012 4.350 0.009 0.000 0.327 163 T C -0.809 173.917 174.700 0.043 0.000 1.360 163 T CA 0.314 62.431 62.100 0.028 0.000 1.055 163 T CB 1.844 70.733 68.868 0.035 0.000 1.261 163 T HN 1.345 nan 8.240 nan 0.000 0.485 164 S N 1.722 117.475 115.700 0.089 0.000 2.669 164 S HA 0.381 4.856 4.470 0.009 0.000 0.315 164 S C -0.071 174.651 174.600 0.202 0.000 1.106 164 S CA -0.776 57.502 58.200 0.130 0.000 1.107 164 S CB 0.908 64.218 63.200 0.183 0.000 0.990 164 S HN 0.804 nan 8.310 nan 0.000 0.471 165 E N 1.413 121.718 120.200 0.175 0.000 2.565 165 E HA -0.024 4.332 4.350 0.009 0.000 0.268 165 E C -0.665 176.154 176.600 0.366 0.000 1.000 165 E CA 0.308 56.865 56.400 0.262 0.000 0.964 165 E CB 0.327 30.166 29.700 0.231 0.000 0.955 165 E HN 0.359 nan 8.360 nan 0.000 0.459 166 L N 3.444 124.881 121.223 0.357 0.000 2.365 166 L HA 0.458 4.803 4.340 0.009 0.000 0.273 166 L C -0.890 176.083 176.870 0.173 0.000 1.000 166 L CA -0.260 54.701 54.840 0.201 0.000 0.819 166 L CB 1.582 43.668 42.059 0.044 0.000 1.284 166 L HN 0.417 nan 8.230 nan 0.000 0.418 167 R N 2.223 122.657 120.500 -0.111 0.000 2.807 167 R HA 0.773 5.119 4.340 0.009 0.000 0.276 167 R C -1.368 174.742 176.300 -0.317 0.000 0.979 167 R CA -0.575 55.338 56.100 -0.311 0.000 0.928 167 R CB 2.253 31.977 30.300 -0.961 0.000 1.191 167 R HN 0.746 nan 8.270 nan 0.000 0.471 168 T N 1.908 116.319 114.554 -0.238 0.000 2.937 168 T HA 0.285 4.641 4.350 0.009 0.000 0.297 168 T C -1.528 172.968 174.700 -0.340 0.000 0.991 168 T CA -0.742 61.167 62.100 -0.319 0.000 0.990 168 T CB 1.302 69.963 68.868 -0.345 0.000 0.991 168 T HN 0.385 nan 8.240 nan 0.000 0.440 169 D N 3.144 123.317 120.400 -0.379 0.000 2.278 169 D HA 0.594 5.240 4.640 0.009 0.000 0.245 169 D C -0.542 175.516 176.300 -0.404 0.000 1.052 169 D CA -0.289 53.516 54.000 -0.325 0.000 0.834 169 D CB 2.041 42.658 40.800 -0.304 0.000 1.194 169 D HN 0.333 nan 8.370 nan 0.000 0.481 170 L N 1.215 122.184 121.223 -0.424 0.000 2.388 170 L HA 0.671 5.017 4.340 0.009 0.000 0.264 170 L C -0.792 175.845 176.870 -0.387 0.000 0.998 170 L CA -1.011 53.491 54.840 -0.562 0.000 0.817 170 L CB 2.607 44.060 42.059 -1.009 0.000 1.338 170 L HN -0.011 nan 8.230 nan 0.000 0.414 171 V N 0.488 120.223 119.914 -0.298 0.000 2.777 171 V HA 0.269 4.394 4.120 0.009 0.000 0.306 171 V C -0.946 175.089 176.094 -0.097 0.000 1.112 171 V CA -0.769 61.319 62.300 -0.353 0.000 0.917 171 V CB 2.223 33.607 31.823 -0.731 0.000 1.018 171 V HN 0.901 nan 8.190 nan 0.000 0.426 172 D N 2.506 122.894 120.400 -0.019 0.000 2.511 172 D HA 0.290 4.935 4.640 0.009 0.000 0.276 172 D C 0.454 176.719 176.300 -0.057 0.000 1.220 172 D CA -0.376 53.665 54.000 0.067 0.000 1.077 172 D CB 0.605 41.455 40.800 0.082 0.000 1.126 172 D HN 0.297 nan 8.370 nan 0.000 0.583 173 F N -1.079 118.963 119.950 0.153 0.000 2.795 173 F HA 0.185 4.717 4.527 0.009 0.000 0.303 173 F C 1.157 177.004 175.800 0.079 0.000 1.186 173 F CA 0.279 58.333 58.000 0.090 0.000 1.415 173 F CB 0.080 39.115 39.000 0.058 0.000 1.106 173 F HN 0.347 nan 8.300 nan 0.000 0.558 174 E N -1.147 119.157 120.200 0.173 0.000 2.601 174 E HA 0.040 4.395 4.350 0.009 0.000 0.219 174 E C -0.346 176.321 176.600 0.110 0.000 0.964 174 E CA -0.002 56.476 56.400 0.129 0.000 1.050 174 E CB 0.420 30.184 29.700 0.108 0.000 1.068 174 E HN 0.116 nan 8.360 nan 0.000 0.496 175 D N 1.350 121.797 120.400 0.078 0.000 2.775 175 D HA -0.128 4.517 4.640 0.009 0.000 0.235 175 D C -0.864 175.600 176.300 0.273 0.000 1.120 175 D CA 0.321 54.419 54.000 0.164 0.000 0.708 175 D CB -1.234 39.730 40.800 0.273 0.000 1.084 175 D HN 0.212 nan 8.370 nan 0.000 0.434 176 N N 1.016 119.803 118.700 0.146 0.000 2.437 176 N HA 0.149 4.895 4.740 0.009 0.000 0.243 176 N C -0.187 175.429 175.510 0.175 0.000 1.041 176 N CA -0.038 53.120 53.050 0.179 0.000 0.940 176 N CB 0.303 38.838 38.487 0.080 0.000 1.133 176 N HN 0.114 nan 8.380 nan 0.000 0.506 177 Y N 1.066 121.378 120.300 0.021 0.000 2.336 177 Y HA 0.229 4.785 4.550 0.010 0.000 0.331 177 Y C 1.000 176.917 175.900 0.028 0.000 1.211 177 Y CA -0.021 58.087 58.100 0.013 0.000 1.346 177 Y CB 0.822 39.281 38.460 -0.003 0.000 1.271 177 Y HN 0.249 nan 8.280 nan 0.000 0.538 178 Q N 2.832 122.688 119.800 0.093 0.000 2.418 178 Q HA 0.574 4.919 4.340 0.009 0.000 0.282 178 Q C -1.491 174.516 176.000 0.013 0.000 1.044 178 Q CA -0.926 54.900 55.803 0.039 0.000 0.813 178 Q CB 3.167 31.882 28.738 -0.039 0.000 1.428 178 Q HN 0.631 nan 8.270 nan 0.000 0.402 179 F N -1.046 118.804 119.950 -0.166 0.000 2.726 179 F HA 0.981 5.513 4.527 0.009 0.000 0.324 179 F C -1.684 174.007 175.800 -0.181 0.000 1.140 179 F CA -1.120 56.737 58.000 -0.239 0.000 0.964 179 F CB 1.383 40.260 39.000 -0.206 0.000 1.399 179 F HN 0.573 nan 8.300 nan 0.000 0.491 180 A N 1.624 124.402 122.820 -0.071 0.000 2.547 180 A HA 0.702 5.027 4.320 0.009 0.000 0.297 180 A C -1.780 175.831 177.584 0.044 0.000 1.056 180 A CA -0.860 51.133 52.037 -0.074 0.000 0.688 180 A CB 1.920 21.113 19.000 0.321 0.000 1.282 180 A HN 0.872 nan 8.150 nan 0.000 0.400 181 K N 1.443 121.657 120.400 -0.311 0.000 2.471 181 K HA 0.657 4.983 4.320 0.009 0.000 0.252 181 K C -2.021 174.353 176.600 -0.376 0.000 0.938 181 K CA -0.353 55.851 56.287 -0.138 0.000 0.796 181 K CB 1.280 33.792 32.500 0.020 0.000 1.161 181 K HN 0.671 nan 8.250 nan 0.000 0.425 182 Y N 1.244 121.586 120.300 0.070 0.000 2.524 182 Y HA 0.396 4.952 4.550 0.010 0.000 0.344 182 Y C 1.161 177.148 175.900 0.145 0.000 1.012 182 Y CA -0.929 57.254 58.100 0.138 0.000 1.068 182 Y CB 1.853 40.461 38.460 0.248 0.000 1.249 182 Y HN 0.459 nan 8.280 nan 0.000 0.468 183 R N 0.446 121.112 120.500 0.278 0.000 2.173 183 R HA 0.096 4.442 4.340 0.009 0.000 0.208 183 R C -0.026 176.386 176.300 0.187 0.000 1.035 183 R CA 0.800 57.010 56.100 0.183 0.000 1.004 183 R CB 0.369 30.747 30.300 0.131 0.000 0.917 183 R HN 0.634 nan 8.270 nan 0.000 0.462 184 S N -0.754 115.078 115.700 0.221 0.000 2.569 184 S HA 0.564 5.040 4.470 0.009 0.000 0.280 184 S C -1.161 173.598 174.600 0.265 0.000 1.111 184 S CA -0.844 57.475 58.200 0.197 0.000 0.887 184 S CB 2.103 65.374 63.200 0.118 0.000 1.095 184 S HN 0.146 nan 8.310 nan 0.000 0.476 185 F N 2.746 122.729 119.950 0.055 0.000 2.588 185 F HA 0.736 5.270 4.527 0.012 0.000 0.318 185 F C -0.901 174.877 175.800 -0.037 0.000 1.155 185 F CA -0.498 57.499 58.000 -0.006 0.000 0.967 185 F CB 1.420 40.440 39.000 0.033 0.000 1.236 185 F HN 0.968 nan 8.300 nan 0.000 0.455 186 R N 4.769 124.892 120.500 -0.628 0.000 2.739 186 R HA 0.846 5.192 4.340 0.009 0.000 0.271 186 R C -2.013 173.949 176.300 -0.562 0.000 1.010 186 R CA -1.235 54.606 56.100 -0.431 0.000 0.897 186 R CB 1.916 32.118 30.300 -0.163 0.000 1.236 186 R HN 0.709 nan 8.270 nan 0.000 0.466 187 V N -1.012 118.739 119.914 -0.272 0.000 2.777 187 V HA 0.730 4.856 4.120 0.009 0.000 0.306 187 V C -0.090 176.108 176.094 0.173 0.000 1.112 187 V CA -0.439 61.793 62.300 -0.113 0.000 0.917 187 V CB 1.655 33.404 31.823 -0.124 0.000 1.018 187 V HN 1.144 nan 8.190 nan 0.000 0.426 188 A N 4.314 127.191 122.820 0.095 0.000 2.615 188 A HA 0.295 4.621 4.320 0.009 0.000 0.230 188 A C 0.445 177.886 177.584 -0.238 0.000 1.062 188 A CA 0.958 52.992 52.037 -0.004 0.000 0.758 188 A CB -0.450 18.547 19.000 -0.005 0.000 0.995 188 A HN 1.570 nan 8.150 nan 0.000 0.511 189 D N 0.445 120.438 120.400 -0.679 0.000 2.362 189 D HA 0.087 4.732 4.640 0.009 0.000 0.238 189 D C 0.977 176.897 176.300 -0.633 0.000 1.212 189 D CA 0.246 53.806 54.000 -0.734 0.000 0.902 189 D CB 0.426 40.913 40.800 -0.521 0.000 1.180 189 D HN 0.708 nan 8.370 nan 0.000 0.445 190 E N 0.567 120.330 120.200 -0.728 0.000 2.065 190 E HA -0.369 3.986 4.350 0.009 0.000 0.201 190 E C 2.077 178.494 176.600 -0.306 0.000 1.016 190 E CA 1.648 57.577 56.400 -0.785 0.000 0.818 190 E CB -0.398 29.212 29.700 -0.150 0.000 0.749 190 E HN 0.596 nan 8.360 nan 0.000 0.453 191 A N 1.394 124.106 122.820 -0.179 0.000 1.870 191 A HA -0.286 4.040 4.320 0.009 0.000 0.219 191 A C 1.732 179.262 177.584 -0.090 0.000 1.224 191 A CA 2.174 54.150 52.037 -0.102 0.000 0.650 191 A CB -0.885 18.070 19.000 -0.075 0.000 0.836 191 A HN 0.447 nan 8.150 nan 0.000 0.454 192 E N -0.576 119.563 120.200 -0.103 0.000 2.357 192 E HA 0.036 4.392 4.350 0.009 0.000 0.194 192 E C -0.164 176.434 176.600 -0.003 0.000 1.177 192 E CA 0.016 56.388 56.400 -0.046 0.000 0.998 192 E CB 0.044 29.722 29.700 -0.037 0.000 1.106 192 E HN 0.298 nan 8.360 nan 0.000 0.470 193 K N -0.835 119.558 120.400 -0.012 0.000 3.274 193 K HA -0.243 4.082 4.320 0.009 0.000 0.300 193 K C -0.769 176.024 176.600 0.322 0.000 1.230 193 K CA 0.756 57.158 56.287 0.192 0.000 0.884 193 K CB -2.449 30.192 32.500 0.235 0.000 1.242 193 K HN 0.516 nan 8.250 nan 0.000 0.467 194 Y N -1.112 119.333 120.300 0.242 0.000 3.389 194 Y HA -0.295 4.261 4.550 0.010 0.000 0.213 194 Y C 0.878 176.962 175.900 0.306 0.000 1.272 194 Y CA 0.639 58.853 58.100 0.190 0.000 1.444 194 Y CB -2.120 36.414 38.460 0.125 0.000 1.445 194 Y HN 0.341 nan 8.280 nan 0.000 0.583 195 N N 1.194 120.067 118.700 0.288 0.000 2.357 195 N HA 0.061 4.807 4.740 0.009 0.000 0.257 195 N C 0.112 175.650 175.510 0.047 0.000 1.250 195 N CA -0.054 53.127 53.050 0.219 0.000 0.862 195 N CB 0.502 39.054 38.487 0.109 0.000 1.066 195 N HN 0.446 nan 8.380 nan 0.000 0.468 196 L N 4.349 125.477 121.223 -0.158 0.000 2.397 196 L HA 0.290 4.635 4.340 0.009 0.000 0.271 196 L C -0.900 175.752 176.870 -0.364 0.000 1.148 196 L CA -0.144 54.326 54.840 -0.617 0.000 0.825 196 L CB 1.089 42.418 42.059 -1.216 0.000 1.117 196 L HN 0.272 nan 8.230 nan 0.000 0.456 197 V N 6.300 125.974 119.914 -0.401 0.000 2.445 197 V HA 0.400 4.526 4.120 0.009 0.000 0.283 197 V C -0.519 175.438 176.094 -0.227 0.000 1.014 197 V CA -0.467 61.694 62.300 -0.231 0.000 0.852 197 V CB 0.957 32.692 31.823 -0.147 0.000 1.021 197 V HN 0.722 nan 8.190 nan 0.000 0.435 198 L N 3.517 124.652 121.223 -0.146 0.000 2.334 198 L HA 0.985 5.331 4.340 0.009 0.000 0.273 198 L C 0.924 177.833 176.870 0.065 0.000 1.013 198 L CA 0.448 55.255 54.840 -0.055 0.000 0.816 198 L CB 1.987 44.007 42.059 -0.065 0.000 1.278 198 L HN 0.600 nan 8.230 nan 0.000 0.431 199 G N 2.046 110.935 108.800 0.148 0.000 3.022 199 G HA2 0.545 4.510 3.960 0.009 0.000 0.157 199 G HA3 0.545 4.510 3.960 0.009 0.000 0.157 199 G C -0.833 174.228 174.900 0.269 0.000 1.691 199 G CA 0.030 45.236 45.100 0.176 0.000 1.079 199 G HN 0.899 nan 8.290 nan 0.000 0.549 200 A N -1.123 121.856 122.820 0.265 0.000 2.304 200 A HA 0.584 4.910 4.320 0.009 0.000 0.323 200 A C -0.693 177.067 177.584 0.294 0.000 1.195 200 A CA -0.661 51.539 52.037 0.272 0.000 0.826 200 A CB 0.596 19.698 19.000 0.171 0.000 1.184 200 A HN 0.533 nan 8.150 nan 0.000 0.496 201 F N 3.252 123.263 119.950 0.103 0.000 2.604 201 F HA 0.053 4.586 4.527 0.010 0.000 0.393 201 F C 1.167 176.903 175.800 -0.107 0.000 1.043 201 F CA 0.703 58.579 58.000 -0.207 0.000 1.227 201 F CB 0.573 39.485 39.000 -0.148 0.000 1.016 201 F HN 0.297 nan 8.300 nan 0.000 0.556 202 V N 3.969 123.526 119.914 -0.595 0.000 2.436 202 V HA 0.090 4.215 4.120 0.009 0.000 0.240 202 V C -0.033 175.790 176.094 -0.452 0.000 1.040 202 V CA 1.691 63.783 62.300 -0.347 0.000 1.052 202 V CB -0.310 31.402 31.823 -0.185 0.000 0.707 202 V HN 0.898 nan 8.190 nan 0.000 0.469 203 E N -1.963 117.741 120.200 -0.826 0.000 2.299 203 E HA 0.550 4.905 4.350 0.009 0.000 0.260 203 E C -0.415 175.750 176.600 -0.724 0.000 1.288 203 E CA -0.430 55.617 56.400 -0.588 0.000 0.904 203 E CB 0.773 30.367 29.700 -0.176 0.000 1.562 203 E HN 0.579 nan 8.360 nan 0.000 0.462 204 G N -0.493 107.942 108.800 -0.607 0.000 2.653 204 G HA2 0.192 4.157 3.960 0.009 0.000 0.656 204 G HA3 0.192 4.157 3.960 0.009 0.000 0.656 204 G C 0.135 174.669 174.900 -0.610 0.000 1.419 204 G CA -0.186 44.147 45.100 -1.280 0.000 0.862 204 G HN 0.941 nan 8.290 nan 0.000 0.639 205 S N -0.028 115.281 115.700 -0.651 0.000 2.555 205 S HA 0.223 4.699 4.470 0.009 0.000 0.230 205 S C 2.261 176.816 174.600 -0.075 0.000 0.978 205 S CA 1.572 59.639 58.200 -0.222 0.000 0.934 205 S CB 0.380 63.500 63.200 -0.134 0.000 0.766 205 S HN 1.912 nan 8.310 nan 0.000 0.533 206 A N 1.341 124.116 122.820 -0.074 0.000 2.123 206 A HA 0.560 4.886 4.320 0.009 0.000 0.214 206 A C 1.392 179.206 177.584 0.384 0.000 1.152 206 A CA 0.453 52.556 52.037 0.109 0.000 0.728 206 A CB -0.954 17.945 19.000 -0.169 0.000 0.814 206 A HN 1.322 nan 8.150 nan 0.000 0.464 207 G N -0.619 108.372 108.800 0.319 0.000 2.795 207 G HA2 -0.110 3.856 3.960 0.009 0.000 0.664 207 G HA3 -0.110 3.856 3.960 0.009 0.000 0.664 207 G C -0.821 174.188 174.900 0.181 0.000 1.381 207 G CA -0.116 45.121 45.100 0.227 0.000 0.853 207 G HN 0.327 nan 8.290 nan 0.000 0.545 208 D N -0.156 119.937 120.400 -0.511 0.000 2.336 208 D HA 0.548 5.193 4.640 0.009 0.000 0.249 208 D C 0.707 176.861 176.300 -0.243 0.000 1.213 208 D CA 0.503 54.154 54.000 -0.581 0.000 0.870 208 D CB 0.790 40.996 40.800 -0.990 0.000 1.076 208 D HN 0.356 nan 8.370 nan 0.000 0.483 209 S N 3.112 118.621 115.700 -0.319 0.000 3.031 209 S HA 0.126 4.601 4.470 0.009 0.000 0.253 209 S C 0.737 174.937 174.600 -0.667 0.000 0.996 209 S CA -0.387 57.319 58.200 -0.823 0.000 1.098 209 S CB 0.375 62.390 63.200 -1.975 0.000 1.042 209 S HN 0.435 nan 8.310 nan 0.000 0.593 210 L N 0.477 121.682 121.223 -0.030 0.000 2.766 210 L HA 0.306 4.651 4.340 0.009 0.000 0.241 210 L C 1.950 178.984 176.870 0.273 0.000 1.080 210 L CA 1.038 56.007 54.840 0.216 0.000 0.909 210 L CB -0.272 41.907 42.059 0.199 0.000 1.277 210 L HN 0.158 nan 8.230 nan 0.000 0.510 211 T N -0.221 114.519 114.554 0.309 0.000 2.720 211 T HA -0.259 4.096 4.350 0.009 0.000 0.268 211 T C 1.673 176.497 174.700 0.207 0.000 1.037 211 T CA 2.064 64.312 62.100 0.247 0.000 1.144 211 T CB -0.675 68.327 68.868 0.223 0.000 0.864 211 T HN 0.334 nan 8.240 nan 0.000 0.444 212 F N 1.762 121.740 119.950 0.047 0.000 2.167 212 F HA -0.321 4.215 4.527 0.015 0.000 0.301 212 F C 2.242 178.001 175.800 -0.068 0.000 1.066 212 F CA 1.706 59.687 58.000 -0.032 0.000 1.285 212 F CB -0.242 38.710 39.000 -0.081 0.000 1.032 212 F HN 0.327 nan 8.300 nan 0.000 0.495 213 H N -0.755 118.511 119.070 0.327 0.000 2.539 213 H HA 0.066 4.627 4.556 0.009 0.000 0.269 213 H C 0.450 175.822 175.328 0.073 0.000 0.980 213 H CA 0.089 56.303 56.048 0.277 0.000 1.152 213 H CB -0.546 29.419 29.762 0.339 0.000 1.407 213 H HN 0.172 nan 8.280 nan 0.000 0.564 214 N N 1.902 120.653 118.700 0.085 0.000 2.458 214 N HA -0.134 4.612 4.740 0.009 0.000 0.258 214 N C 0.606 176.108 175.510 -0.013 0.000 1.219 214 N CA 0.550 53.598 53.050 -0.002 0.000 0.902 214 N CB 0.326 38.816 38.487 0.006 0.000 1.076 214 N HN 0.246 nan 8.380 nan 0.000 0.455 215 N N 0.715 119.392 118.700 -0.037 0.000 2.901 215 N HA -0.214 4.531 4.740 0.009 0.000 0.248 215 N C -1.259 174.279 175.510 0.046 0.000 1.044 215 N CA 0.759 53.803 53.050 -0.010 0.000 0.847 215 N CB -0.954 37.528 38.487 -0.008 0.000 1.127 215 N HN 0.647 nan 8.380 nan 0.000 0.562 216 Q N 0.450 120.308 119.800 0.097 0.000 2.230 216 Q HA 0.565 4.911 4.340 0.009 0.000 0.253 216 Q C 0.061 176.253 176.000 0.319 0.000 0.919 216 Q CA -0.162 55.767 55.803 0.210 0.000 0.908 216 Q CB 1.491 30.411 28.738 0.304 0.000 1.245 216 Q HN 0.275 nan 8.270 nan 0.000 0.437 217 S N 1.553 117.439 115.700 0.311 0.000 2.555 217 S HA 0.022 4.498 4.470 0.009 0.000 0.264 217 S C -0.541 174.401 174.600 0.570 0.000 1.378 217 S CA 0.091 58.529 58.200 0.398 0.000 0.996 217 S CB 0.057 63.434 63.200 0.296 0.000 0.869 217 S HN 0.473 nan 8.310 nan 0.000 0.546 218 F N 1.135 121.325 119.950 0.400 0.000 2.443 218 F HA 0.532 5.064 4.527 0.009 0.000 0.335 218 F C 0.070 176.045 175.800 0.291 0.000 1.104 218 F CA -0.299 57.775 58.000 0.122 0.000 1.013 218 F CB 1.280 40.206 39.000 -0.123 0.000 1.136 218 F HN 0.461 nan 8.300 nan 0.000 0.470 219 S N 2.024 117.543 115.700 -0.301 0.000 2.638 219 S HA 0.841 5.317 4.470 0.009 0.000 0.302 219 S C -0.501 173.990 174.600 -0.181 0.000 1.096 219 S CA -0.667 57.549 58.200 0.027 0.000 0.953 219 S CB 1.946 65.226 63.200 0.134 0.000 1.107 219 S HN 0.799 nan 8.310 nan 0.000 0.503 220 T N -2.302 112.297 114.554 0.076 0.000 2.812 220 T HA 0.433 4.789 4.350 0.009 0.000 0.294 220 T C 0.517 175.226 174.700 0.015 0.000 1.159 220 T CA -1.006 61.085 62.100 -0.015 0.000 1.008 220 T CB 1.150 70.026 68.868 0.014 0.000 1.289 220 T HN 0.661 nan 8.240 nan 0.000 0.514 221 K N 0.388 120.742 120.400 -0.077 0.000 2.520 221 K HA -0.134 4.191 4.320 0.009 0.000 0.197 221 K C 0.766 177.336 176.600 -0.050 0.000 1.044 221 K CA 2.093 58.319 56.287 -0.102 0.000 0.938 221 K CB -0.342 31.942 32.500 -0.360 0.000 0.767 221 K HN 0.733 nan 8.250 nan 0.000 0.481 222 D N -0.976 119.423 120.400 -0.001 0.000 2.539 222 D HA -0.004 4.642 4.640 0.009 0.000 0.232 222 D C -0.374 175.947 176.300 0.036 0.000 1.256 222 D CA -0.264 53.745 54.000 0.015 0.000 0.810 222 D CB 0.442 41.254 40.800 0.020 0.000 1.090 222 D HN 0.130 nan 8.370 nan 0.000 0.519 223 Q N 1.568 121.411 119.800 0.072 0.000 2.878 223 Q HA 0.121 4.466 4.340 0.009 0.000 0.232 223 Q C -1.763 174.268 176.000 0.052 0.000 0.893 223 Q CA -0.360 55.459 55.803 0.026 0.000 0.742 223 Q CB 1.681 30.410 28.738 -0.015 0.000 1.354 223 Q HN 0.109 nan 8.270 nan 0.000 0.466 224 D N 1.885 122.292 120.400 0.010 0.000 2.339 224 D HA 0.136 4.782 4.640 0.009 0.000 0.241 224 D C -0.094 176.226 176.300 0.033 0.000 1.183 224 D CA 0.058 54.076 54.000 0.029 0.000 0.859 224 D CB 0.605 41.407 40.800 0.004 0.000 1.067 224 D HN 0.249 nan 8.370 nan 0.000 0.484 225 N N 3.065 121.816 118.700 0.084 0.000 2.365 225 N HA 0.078 4.824 4.740 0.009 0.000 0.257 225 N C -0.834 174.752 175.510 0.127 0.000 1.287 225 N CA -0.411 52.695 53.050 0.093 0.000 0.882 225 N CB 0.547 39.108 38.487 0.124 0.000 1.250 225 N HN 0.532 nan 8.380 nan 0.000 0.507 226 D N -0.371 120.100 120.400 0.119 0.000 2.253 226 D HA 0.141 4.787 4.640 0.009 0.000 0.249 226 D C 0.483 176.846 176.300 0.105 0.000 1.049 226 D CA -0.509 53.580 54.000 0.148 0.000 0.929 226 D CB 1.033 41.935 40.800 0.170 0.000 1.176 226 D HN -0.000 nan 8.370 nan 0.000 0.437 227 L N 0.949 122.245 121.223 0.122 0.000 2.727 227 L HA 0.313 4.658 4.340 0.009 0.000 0.237 227 L C 0.429 177.352 176.870 0.087 0.000 1.370 227 L CA -0.529 54.365 54.840 0.090 0.000 1.248 227 L CB -1.324 40.786 42.059 0.085 0.000 1.556 227 L HN 0.364 nan 8.230 nan 0.000 0.420 228 N N -0.546 118.193 118.700 0.066 0.000 2.308 228 N HA 0.191 4.937 4.740 0.009 0.000 0.283 228 N C 0.610 176.129 175.510 0.016 0.000 1.105 228 N CA -0.211 52.865 53.050 0.044 0.000 0.840 228 N CB 1.948 40.462 38.487 0.043 0.000 1.633 228 N HN 0.061 nan 8.380 nan 0.000 0.476 229 T N 0.706 115.264 114.554 0.006 0.000 2.597 229 T HA -0.068 4.288 4.350 0.009 0.000 0.267 229 T C 1.231 175.919 174.700 -0.020 0.000 1.053 229 T CA 1.730 63.827 62.100 -0.006 0.000 1.165 229 T CB -0.804 68.059 68.868 -0.008 0.000 0.863 229 T HN 0.659 nan 8.240 nan 0.000 0.427 230 G N 0.491 109.267 108.800 -0.039 0.000 2.516 230 G HA2 0.267 4.232 3.960 0.009 0.000 0.276 230 G HA3 0.267 4.232 3.960 0.009 0.000 0.276 230 G C -0.297 174.558 174.900 -0.076 0.000 1.390 230 G CA -0.746 44.316 45.100 -0.063 0.000 1.050 230 G HN 0.491 nan 8.290 nan 0.000 0.519 231 N N -0.738 117.900 118.700 -0.104 0.000 2.602 231 N HA 0.136 4.881 4.740 0.009 0.000 0.238 231 N C 1.332 176.705 175.510 -0.228 0.000 1.084 231 N CA -0.717 52.262 53.050 -0.117 0.000 0.952 231 N CB 0.241 38.680 38.487 -0.080 0.000 1.244 231 N HN 0.357 nan 8.380 nan 0.000 0.512 232 c N 2.274 120.703 118.600 -0.286 0.000 2.376 232 c HA -0.265 4.310 4.570 0.009 0.000 0.275 232 c C 2.754 176.422 174.090 -0.703 0.000 1.200 232 c CA 1.434 57.436 56.329 -0.546 0.000 1.756 232 c CB -1.237 40.898 42.510 -0.625 0.000 2.050 232 c HN 0.900 nan 8.230 nan 0.000 0.460 233 A N 0.206 122.656 122.820 -0.616 0.000 1.881 233 A HA -0.224 4.102 4.320 0.009 0.000 0.219 233 A C 2.285 179.879 177.584 0.016 0.000 1.215 233 A CA 2.780 54.734 52.037 -0.137 0.000 0.648 233 A CB -1.104 17.934 19.000 0.063 0.000 0.832 233 A HN 0.396 nan 8.150 nan 0.000 0.455 234 V N 0.026 119.932 119.914 -0.013 0.000 2.392 234 V HA -0.345 3.781 4.120 0.009 0.000 0.249 234 V C 2.599 178.651 176.094 -0.069 0.000 1.059 234 V CA 2.463 64.799 62.300 0.061 0.000 1.051 234 V CB -0.836 31.006 31.823 0.032 0.000 0.658 234 V HN 0.666 nan 8.190 nan 0.000 0.455 235 M N -1.954 117.478 119.600 -0.279 0.000 2.447 235 M HA 0.129 4.614 4.480 0.009 0.000 0.264 235 M C 1.244 177.264 176.300 -0.467 0.000 1.095 235 M CA 1.555 56.583 55.300 -0.454 0.000 1.125 235 M CB -0.020 32.144 32.600 -0.726 0.000 1.389 235 M HN 0.261 nan 8.290 nan 0.000 0.459 236 F N 0.020 119.937 119.950 -0.055 0.000 2.746 236 F HA 0.344 4.875 4.527 0.007 0.000 0.320 236 F C 0.226 176.051 175.800 0.042 0.000 1.097 236 F CA -0.750 57.243 58.000 -0.013 0.000 1.195 236 F CB -0.152 38.874 39.000 0.043 0.000 1.056 236 F HN 0.101 nan 8.300 nan 0.000 0.562 237 Q N 0.535 120.455 119.800 0.201 0.000 2.447 237 Q HA -0.007 4.338 4.340 0.009 0.000 0.316 237 Q C 0.091 176.289 176.000 0.330 0.000 1.448 237 Q CA 0.664 56.568 55.803 0.167 0.000 0.804 237 Q CB -1.081 27.602 28.738 -0.090 0.000 1.107 237 Q HN 0.665 nan 8.270 nan 0.000 0.373 238 G N -0.883 108.181 108.800 0.440 0.000 2.694 238 G HA2 0.914 4.880 3.960 0.009 0.000 0.246 238 G HA3 0.914 4.880 3.960 0.009 0.000 0.246 238 G C -1.719 173.319 174.900 0.230 0.000 1.205 238 G CA -0.011 45.290 45.100 0.335 0.000 0.891 238 G HN 0.877 nan 8.290 nan 0.000 0.515 239 A N -1.364 121.464 122.820 0.014 0.000 2.577 239 A HA 0.768 5.093 4.320 0.009 0.000 0.297 239 A C -1.568 175.668 177.584 -0.579 0.000 1.060 239 A CA -0.220 51.556 52.037 -0.436 0.000 0.697 239 A CB 0.905 19.343 19.000 -0.935 0.000 1.281 239 A HN 1.507 nan 8.150 nan 0.000 0.402 240 W N 1.380 121.619 121.300 -1.769 0.000 2.988 240 W HA 0.271 4.936 4.660 0.008 0.000 0.379 240 W C -1.488 174.185 176.519 -1.410 0.000 1.002 240 W CA -0.676 55.706 57.345 -1.604 0.000 1.053 240 W CB 0.627 29.091 29.460 -1.661 0.000 1.492 240 W HN 0.739 nan 8.180 nan 0.000 0.554 241 W N 3.838 124.638 121.300 -0.834 0.000 1.611 241 W HA 0.214 4.875 4.660 0.002 0.000 0.395 241 W C -0.923 175.743 176.519 0.244 0.000 0.698 241 W CA -0.362 56.835 57.345 -0.247 0.000 1.845 241 W CB -0.880 28.438 29.460 -0.236 0.000 1.818 241 W HN 0.038 nan 8.180 nan 0.000 0.270 242 Y N 2.610 123.161 120.300 0.418 0.000 2.486 242 Y HA 0.049 4.602 4.550 0.005 0.000 0.348 242 Y C 1.452 177.598 175.900 0.411 0.000 1.000 242 Y CA -0.098 58.319 58.100 0.529 0.000 1.253 242 Y CB 0.510 39.164 38.460 0.324 0.000 1.140 242 Y HN 0.040 nan 8.280 nan 0.000 0.526 243 K N 1.814 122.577 120.400 0.605 0.000 2.074 243 K HA 0.019 4.344 4.320 0.009 0.000 0.214 243 K C 0.149 176.954 176.600 0.341 0.000 1.029 243 K CA 0.468 56.978 56.287 0.373 0.000 0.966 243 K CB -0.096 32.579 32.500 0.293 0.000 0.945 243 K HN 0.601 nan 8.250 nan 0.000 0.453 244 N N -0.151 118.779 118.700 0.384 0.000 2.666 244 N HA 0.112 4.857 4.740 0.009 0.000 0.253 244 N C -0.352 175.326 175.510 0.280 0.000 1.621 244 N CA -0.297 52.922 53.050 0.281 0.000 0.785 244 N CB 0.281 38.893 38.487 0.209 0.000 1.332 244 N HN 0.088 nan 8.380 nan 0.000 0.514 245 c N 0.007 118.770 118.600 0.272 0.000 2.469 245 c HA 0.277 4.852 4.570 0.009 0.000 0.309 245 c C 0.504 174.998 174.090 0.673 0.000 1.385 245 c CA 0.241 56.822 56.329 0.419 0.000 1.890 245 c CB -0.542 42.235 42.510 0.443 0.000 2.245 245 c HN 0.743 nan 8.230 nan 0.000 0.530 246 H N -2.713 116.563 119.070 0.344 0.000 2.917 246 H HA 0.202 4.762 4.556 0.008 0.000 0.299 246 H C -0.812 174.513 175.328 -0.005 0.000 1.418 246 H CA -0.094 56.177 56.048 0.373 0.000 1.138 246 H CB 0.969 31.114 29.762 0.637 0.000 1.830 246 H HN -0.197 nan 8.280 nan 0.000 0.514 247 T N 0.682 115.468 114.554 0.387 0.000 2.969 247 T HA 0.163 4.519 4.350 0.009 0.000 0.258 247 T C -0.149 174.629 174.700 0.131 0.000 0.962 247 T CA 0.689 62.825 62.100 0.060 0.000 0.903 247 T CB 0.044 68.737 68.868 -0.292 0.000 1.177 247 T HN 0.702 nan 8.240 nan 0.000 0.511 248 S N 1.172 117.023 115.700 0.252 0.000 2.541 248 S HA 0.721 5.197 4.470 0.009 0.000 0.280 248 S C -0.830 173.229 174.600 -0.902 0.000 1.112 248 S CA -0.769 57.331 58.200 -0.167 0.000 0.925 248 S CB 2.067 65.255 63.200 -0.019 0.000 1.067 248 S HN 0.063 nan 8.310 nan 0.000 0.479 249 N N 1.297 119.378 118.700 -1.031 0.000 2.604 249 N HA 0.232 4.978 4.740 0.009 0.000 0.284 249 N C 0.073 175.059 175.510 -0.872 0.000 1.716 249 N CA -0.200 52.059 53.050 -1.319 0.000 0.859 249 N CB -0.018 37.791 38.487 -1.130 0.000 1.403 249 N HN 0.458 nan 8.380 nan 0.000 0.501 250 L N 0.233 120.871 121.223 -0.974 0.000 2.261 250 L HA 0.020 4.366 4.340 0.009 0.000 0.216 250 L C 1.021 177.704 176.870 -0.312 0.000 1.114 250 L CA 1.288 55.871 54.840 -0.429 0.000 0.777 250 L CB -0.559 41.421 42.059 -0.132 0.000 0.910 250 L HN 0.390 nan 8.230 nan 0.000 0.440 251 N N -0.321 118.178 118.700 -0.335 0.000 2.370 251 N HA 0.079 4.824 4.740 0.009 0.000 0.198 251 N C 0.962 176.501 175.510 0.048 0.000 1.156 251 N CA 0.470 53.515 53.050 -0.009 0.000 0.839 251 N CB -0.008 38.627 38.487 0.248 0.000 0.989 251 N HN 0.268 nan 8.380 nan 0.000 0.468 252 G N 0.000 108.748 108.800 -0.087 0.000 2.553 252 G HA2 0.221 4.186 3.960 0.009 0.000 0.278 252 G HA3 0.221 4.186 3.960 0.009 0.000 0.278 252 G C 0.304 175.221 174.900 0.028 0.000 1.349 252 G CA -0.511 44.587 45.100 -0.004 0.000 1.037 252 G HN 0.098 nan 8.290 nan 0.000 0.508 253 R N -1.603 118.895 120.500 -0.003 0.000 2.637 253 R HA 0.126 4.472 4.340 0.009 0.000 0.269 253 R C -1.017 175.281 176.300 -0.003 0.000 1.089 253 R CA -0.363 55.752 56.100 0.025 0.000 1.177 253 R CB 0.762 31.041 30.300 -0.033 0.000 1.091 253 R HN 0.515 nan 8.270 nan 0.000 0.540 254 Y N 2.355 122.632 120.300 -0.037 0.000 2.556 254 Y HA 0.126 4.681 4.550 0.009 0.000 0.352 254 Y C 0.447 176.307 175.900 -0.066 0.000 1.006 254 Y CA 0.164 58.247 58.100 -0.029 0.000 1.277 254 Y CB 0.140 38.617 38.460 0.028 0.000 1.136 254 Y HN 0.411 nan 8.280 nan 0.000 0.523 255 L N 5.462 126.520 121.223 -0.275 0.000 3.069 255 L HA 0.283 4.628 4.340 0.009 0.000 0.271 255 L C 0.159 176.844 176.870 -0.309 0.000 1.201 255 L CA -0.172 54.509 54.840 -0.264 0.000 1.015 255 L CB 0.097 41.885 42.059 -0.452 0.000 1.371 255 L HN 0.588 nan 8.230 nan 0.000 0.574 256 R N 0.958 121.220 120.500 -0.396 0.000 3.146 256 R HA -0.179 4.166 4.340 0.009 0.000 0.250 256 R C 0.668 176.487 176.300 -0.802 0.000 0.912 256 R CA 0.445 56.186 56.100 -0.597 0.000 0.633 256 R CB -2.283 27.739 30.300 -0.462 0.000 1.180 256 R HN 0.625 nan 8.270 nan 0.000 0.464 257 G N -0.679 107.642 108.800 -0.799 0.000 2.484 257 G HA2 -0.309 3.656 3.960 0.009 0.000 0.225 257 G HA3 -0.309 3.656 3.960 0.009 0.000 0.225 257 G C -0.112 174.343 174.900 -0.742 0.000 1.250 257 G CA -0.369 44.017 45.100 -1.190 0.000 0.926 257 G HN 0.469 nan 8.290 nan 0.000 0.581 258 T N 1.216 115.604 114.554 -0.277 0.000 2.923 258 T HA 0.444 4.799 4.350 0.009 0.000 0.304 258 T C 0.235 174.920 174.700 -0.025 0.000 1.044 258 T CA 1.609 63.691 62.100 -0.029 0.000 1.141 258 T CB 0.215 69.103 68.868 0.032 0.000 1.023 258 T HN 1.664 nan 8.240 nan 0.000 0.533 259 H N -1.443 117.592 119.070 -0.058 0.000 2.954 259 H HA 0.619 5.180 4.556 0.009 0.000 0.361 259 H C 0.808 176.141 175.328 0.010 0.000 1.122 259 H CA -0.939 55.081 56.048 -0.048 0.000 1.217 259 H CB 1.067 30.782 29.762 -0.077 0.000 1.776 259 H HN 0.486 nan 8.280 nan 0.000 0.533 260 G N 1.385 110.236 108.800 0.085 0.000 2.453 260 G HA2 -0.061 3.904 3.960 0.009 0.000 0.215 260 G HA3 -0.061 3.904 3.960 0.009 0.000 0.215 260 G C 0.280 175.261 174.900 0.135 0.000 1.147 260 G CA 0.236 45.376 45.100 0.066 0.000 0.802 260 G HN 0.890 nan 8.290 nan 0.000 0.535 261 S N -0.067 115.756 115.700 0.205 0.000 2.561 261 S HA 0.116 4.591 4.470 0.009 0.000 0.294 261 S C -0.267 174.521 174.600 0.313 0.000 1.294 261 S CA -0.599 57.745 58.200 0.240 0.000 1.055 261 S CB 0.568 63.894 63.200 0.210 0.000 0.819 261 S HN 0.191 nan 8.310 nan 0.000 0.503 262 F N 3.568 123.590 119.950 0.119 0.000 2.404 262 F HA 0.501 5.032 4.527 0.007 0.000 0.359 262 F C 1.069 176.878 175.800 0.014 0.000 1.134 262 F CA -0.515 57.515 58.000 0.050 0.000 1.160 262 F CB -0.432 38.580 39.000 0.020 0.000 1.186 262 F HN 1.180 nan 8.300 nan 0.000 0.526 263 A N 4.073 126.521 122.820 -0.620 0.000 2.979 263 A HA -0.338 3.987 4.320 0.009 0.000 0.260 263 A C 1.056 178.502 177.584 -0.232 0.000 1.282 263 A CA 1.398 52.993 52.037 -0.737 0.000 0.971 263 A CB -2.677 15.075 19.000 -2.079 0.000 1.124 263 A HN 0.909 nan 8.150 nan 0.000 0.826 264 N N 0.278 118.992 118.700 0.024 0.000 2.251 264 N HA 0.361 5.106 4.740 0.009 0.000 0.217 264 N C 0.638 176.108 175.510 -0.068 0.000 1.124 264 N CA 0.837 53.937 53.050 0.084 0.000 0.843 264 N CB -0.465 38.102 38.487 0.134 0.000 1.024 264 N HN 0.817 nan 8.380 nan 0.000 0.501 265 G N 0.258 108.984 108.800 -0.123 0.000 2.543 265 G HA2 0.455 4.420 3.960 0.009 0.000 0.290 265 G HA3 0.455 4.420 3.960 0.009 0.000 0.290 265 G C -0.030 174.811 174.900 -0.098 0.000 1.310 265 G CA -0.840 44.110 45.100 -0.250 0.000 1.025 265 G HN 0.245 nan 8.290 nan 0.000 0.502 266 I N 2.285 122.798 120.570 -0.094 0.000 2.352 266 I HA 0.052 4.227 4.170 0.009 0.000 0.303 266 I C -0.313 175.873 176.117 0.115 0.000 1.194 266 I CA -0.069 61.202 61.300 -0.048 0.000 1.518 266 I CB -0.918 37.041 38.000 -0.068 0.000 1.489 266 I HN 0.216 nan 8.210 nan 0.000 0.702 267 N N 5.632 124.370 118.700 0.063 0.000 2.361 267 N HA 0.302 5.048 4.740 0.009 0.000 0.302 267 N C -1.216 174.448 175.510 0.255 0.000 1.074 267 N CA -0.496 52.681 53.050 0.212 0.000 0.850 267 N CB 2.647 41.256 38.487 0.203 0.000 1.228 267 N HN 0.518 nan 8.380 nan 0.000 0.491 268 W N 3.672 125.076 121.300 0.173 0.000 2.453 268 W HA 0.183 4.851 4.660 0.012 0.000 0.310 268 W C 0.640 177.185 176.519 0.044 0.000 1.000 268 W CA -0.546 56.858 57.345 0.099 0.000 1.367 268 W CB 1.137 30.646 29.460 0.081 0.000 1.269 268 W HN 0.517 nan 8.180 nan 0.000 0.418 269 K N 2.146 122.404 120.400 -0.235 0.000 1.987 269 K HA -0.206 4.120 4.320 0.009 0.000 0.216 269 K C 1.897 178.367 176.600 -0.217 0.000 1.051 269 K CA 2.616 58.661 56.287 -0.403 0.000 0.942 269 K CB -0.762 31.341 32.500 -0.661 0.000 0.722 269 K HN 0.545 nan 8.250 nan 0.000 0.444 270 S N -0.707 114.872 115.700 -0.202 0.000 2.493 270 S HA -0.067 4.408 4.470 0.009 0.000 0.243 270 S C 1.961 176.655 174.600 0.155 0.000 0.991 270 S CA 1.049 59.223 58.200 -0.044 0.000 0.957 270 S CB -0.512 62.658 63.200 -0.050 0.000 0.756 270 S HN 0.434 nan 8.310 nan 0.000 0.521 271 G N 1.519 110.552 108.800 0.388 0.000 2.624 271 G HA2 0.162 4.128 3.960 0.009 0.000 0.216 271 G HA3 0.162 4.128 3.960 0.009 0.000 0.216 271 G C 1.078 176.129 174.900 0.251 0.000 1.274 271 G CA 0.098 45.511 45.100 0.521 0.000 0.856 271 G HN 0.491 nan 8.290 nan 0.000 0.555 272 K N -0.304 120.211 120.400 0.191 0.000 2.609 272 K HA 0.375 4.701 4.320 0.009 0.000 0.195 272 K C 0.373 176.927 176.600 -0.077 0.000 1.144 272 K CA 0.314 56.556 56.287 -0.075 0.000 1.084 272 K CB 1.671 33.928 32.500 -0.406 0.000 0.877 272 K HN 0.671 nan 8.250 nan 0.000 0.540 273 G N 0.704 109.466 108.800 -0.065 0.000 2.796 273 G HA2 -0.299 3.666 3.960 0.009 0.000 0.571 273 G HA3 -0.299 3.666 3.960 0.009 0.000 0.571 273 G C -0.295 174.548 174.900 -0.096 0.000 1.370 273 G CA -0.560 44.440 45.100 -0.167 0.000 0.856 273 G HN 0.164 nan 8.290 nan 0.000 0.538 274 Y N 0.683 120.941 120.300 -0.070 0.000 2.466 274 Y HA 0.276 4.831 4.550 0.008 0.000 0.272 274 Y C 2.173 177.923 175.900 -0.249 0.000 1.169 274 Y CA 0.333 58.329 58.100 -0.173 0.000 1.285 274 Y CB 0.424 38.707 38.460 -0.295 0.000 1.078 274 Y HN 0.445 nan 8.280 nan 0.000 0.523 275 N N -0.814 117.806 118.700 -0.133 0.000 2.351 275 N HA 0.006 4.752 4.740 0.009 0.000 0.254 275 N C -1.328 173.867 175.510 -0.525 0.000 1.241 275 N CA 0.149 52.844 53.050 -0.591 0.000 0.883 275 N CB 0.611 38.921 38.487 -0.295 0.000 1.202 275 N HN 0.163 nan 8.380 nan 0.000 0.512 276 Y N 0.868 121.011 120.300 -0.262 0.000 2.344 276 Y HA 0.236 4.791 4.550 0.009 0.000 0.328 276 Y C -0.622 175.266 175.900 -0.020 0.000 1.067 276 Y CA -0.668 57.377 58.100 -0.091 0.000 1.247 276 Y CB 0.992 39.337 38.460 -0.192 0.000 1.113 276 Y HN -0.223 nan 8.280 nan 0.000 0.465 277 S N 6.212 121.876 115.700 -0.060 0.000 2.443 277 S HA 0.200 4.675 4.470 0.009 0.000 0.284 277 S C -0.363 174.096 174.600 -0.236 0.000 1.206 277 S CA -0.101 58.011 58.200 -0.147 0.000 1.074 277 S CB -0.393 62.635 63.200 -0.285 0.000 0.963 277 S HN 0.566 nan 8.310 nan 0.000 0.501 278 Y N 3.013 123.299 120.300 -0.024 0.000 2.641 278 Y HA -0.046 4.509 4.550 0.009 0.000 0.351 278 Y C 1.687 177.398 175.900 -0.316 0.000 1.269 278 Y CA 0.618 58.699 58.100 -0.031 0.000 1.485 278 Y CB 0.463 38.880 38.460 -0.071 0.000 1.364 278 Y HN 0.616 nan 8.280 nan 0.000 0.651 279 K N 0.083 120.262 120.400 -0.369 0.000 2.166 279 K HA 0.161 4.486 4.320 0.009 0.000 0.201 279 K C -0.642 175.824 176.600 -0.224 0.000 1.052 279 K CA 0.722 56.533 56.287 -0.794 0.000 0.969 279 K CB 0.280 31.893 32.500 -1.477 0.000 0.761 279 K HN 0.392 nan 8.250 nan 0.000 0.459 280 V N 0.970 120.773 119.914 -0.185 0.000 2.735 280 V HA 0.314 4.439 4.120 0.009 0.000 0.310 280 V C -1.037 174.941 176.094 -0.193 0.000 1.061 280 V CA -0.891 61.320 62.300 -0.149 0.000 0.913 280 V CB 1.698 33.388 31.823 -0.221 0.000 1.005 280 V HN 0.286 nan 8.190 nan 0.000 0.428 281 S N 3.464 119.042 115.700 -0.203 0.000 2.571 281 S HA 0.742 5.218 4.470 0.009 0.000 0.284 281 S C -1.220 173.204 174.600 -0.294 0.000 1.128 281 S CA -0.634 57.395 58.200 -0.285 0.000 0.970 281 S CB 2.050 65.099 63.200 -0.252 0.000 1.039 281 S HN 0.761 nan 8.310 nan 0.000 0.485 282 E N 2.562 122.558 120.200 -0.339 0.000 2.314 282 E HA 0.484 4.839 4.350 0.009 0.000 0.272 282 E C -1.302 175.037 176.600 -0.435 0.000 0.884 282 E CA -0.633 55.543 56.400 -0.372 0.000 0.753 282 E CB 2.344 31.844 29.700 -0.333 0.000 1.213 282 E HN 0.694 nan 8.360 nan 0.000 0.432 283 M N 3.286 122.539 119.600 -0.579 0.000 2.197 283 M HA 0.385 4.870 4.480 0.009 0.000 0.301 283 M C -0.779 174.963 176.300 -0.930 0.000 0.987 283 M CA -0.615 54.238 55.300 -0.746 0.000 0.921 283 M CB 1.771 33.835 32.600 -0.894 0.000 1.569 283 M HN 0.349 nan 8.290 nan 0.000 0.431 284 K N 1.580 121.671 120.400 -0.515 0.000 2.495 284 K HA 0.891 5.217 4.320 0.009 0.000 0.268 284 K C -1.344 175.375 176.600 0.199 0.000 1.008 284 K CA -1.015 55.175 56.287 -0.161 0.000 0.882 284 K CB 2.584 34.984 32.500 -0.167 0.000 1.443 284 K HN 0.517 nan 8.250 nan 0.000 0.447 285 V N -1.779 118.412 119.914 0.461 0.000 2.733 285 V HA 0.674 4.799 4.120 0.009 0.000 0.306 285 V C -1.163 175.083 176.094 0.253 0.000 1.084 285 V CA -0.812 61.762 62.300 0.457 0.000 0.905 285 V CB 1.815 33.809 31.823 0.285 0.000 1.010 285 V HN 0.927 nan 8.190 nan 0.000 0.424 286 R N 3.676 124.151 120.500 -0.041 0.000 2.803 286 R HA 0.697 5.042 4.340 0.009 0.000 0.276 286 R C -2.907 173.286 176.300 -0.177 0.000 0.978 286 R CA -2.352 53.533 56.100 -0.358 0.000 0.939 286 R CB 2.847 32.549 30.300 -0.997 0.000 1.179 286 R HN 0.582 nan 8.270 nan 0.000 0.472 287 P HA 0.055 nan 4.420 nan 0.000 0.266 287 P C -1.045 176.194 177.300 -0.101 0.000 1.215 287 P CA 0.212 63.259 63.100 -0.089 0.000 0.763 287 P CB 1.121 32.768 31.700 -0.088 0.000 0.806 288 A N 0.000 122.792 122.820 -0.047 0.000 2.254 288 A HA 0.000 4.326 4.320 0.009 0.000 0.244 288 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 288 A CB 0.000 19.005 19.000 0.008 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486