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 1z6b_1_F DATA FIRST_RESID 83 DATA SEQUENCE YDTSIDIEDI KKILPHRYPF LLVDKVIYMQ PNKTIIGLKQ VSTNEPFFNG DATA SEQUENCE HFPQKQIMPG VLQIEALAQL AGILCLKSDX XXXNNLFLFA GVDGVRWKKP DATA SEQUENCE VLPGDTLTMQ ANLISFKSSL GIAKLSGVGY VNGKVVINIS EMTFAL 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 83 Y HA 0.000 nan 4.550 nan 0.000 0.201 83 Y C 0.000 175.604 175.900 -0.493 0.000 1.272 83 Y CA 0.000 57.845 58.100 -0.426 0.000 1.940 83 Y CB 0.000 38.010 38.460 -0.750 0.000 1.050 84 D N 2.372 122.768 120.400 -0.006 0.000 2.455 84 D HA 0.168 4.808 4.640 -0.000 0.000 0.265 84 D C 0.006 176.311 176.300 0.009 0.000 1.284 84 D CA 1.201 55.261 54.000 0.101 0.000 0.944 84 D CB 0.625 41.494 40.800 0.114 0.000 1.121 84 D HN 0.076 nan 8.370 nan 0.000 0.525 85 T N 1.024 115.580 114.554 0.005 0.000 3.176 85 T HA 0.146 4.496 4.350 -0.000 0.000 0.337 85 T C -0.163 174.545 174.700 0.012 0.000 0.957 85 T CA -0.835 61.257 62.100 -0.013 0.000 1.092 85 T CB 0.598 69.435 68.868 -0.051 0.000 1.018 85 T HN 0.215 nan 8.240 nan 0.000 0.473 86 S N 4.020 119.731 115.700 0.018 0.000 2.494 86 S HA 0.452 4.922 4.470 -0.000 0.000 0.312 86 S C 0.234 174.841 174.600 0.011 0.000 1.121 86 S CA -0.687 57.526 58.200 0.022 0.000 1.068 86 S CB -0.555 62.658 63.200 0.022 0.000 1.141 86 S HN 0.623 nan 8.310 nan 0.000 0.527 87 I N 4.126 124.702 120.570 0.010 0.000 2.315 87 I HA 0.249 4.419 4.170 -0.000 0.000 0.291 87 I C 0.424 176.547 176.117 0.011 0.000 1.006 87 I CA -0.741 60.562 61.300 0.005 0.000 1.265 87 I CB 0.809 38.807 38.000 -0.003 0.000 1.387 87 I HN 0.659 nan 8.210 nan 0.000 0.475 88 D N 5.444 125.850 120.400 0.010 0.000 2.478 88 D HA 0.067 4.706 4.640 -0.000 0.000 0.269 88 D C 0.844 177.154 176.300 0.016 0.000 1.232 88 D CA -0.484 53.524 54.000 0.014 0.000 1.059 88 D CB 1.057 41.864 40.800 0.012 0.000 1.104 88 D HN 0.371 nan 8.370 nan 0.000 0.566 89 I N -0.110 120.472 120.570 0.020 0.000 2.439 89 I HA -0.170 4.000 4.170 -0.000 0.000 0.251 89 I C 1.821 177.953 176.117 0.026 0.000 1.139 89 I CA 1.273 62.588 61.300 0.025 0.000 1.438 89 I CB -0.446 37.572 38.000 0.030 0.000 1.085 89 I HN 0.298 nan 8.210 nan 0.000 0.427 90 E N 0.375 120.588 120.200 0.020 0.000 2.106 90 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 90 E C 1.761 178.372 176.600 0.018 0.000 0.984 90 E CA 1.208 57.619 56.400 0.019 0.000 0.806 90 E CB -0.513 29.195 29.700 0.014 0.000 0.750 90 E HN 0.532 nan 8.360 nan 0.000 0.458 91 D N 0.792 121.201 120.400 0.014 0.000 2.103 91 D HA -0.036 4.604 4.640 -0.000 0.000 0.199 91 D C 2.205 178.512 176.300 0.012 0.000 0.978 91 D CA 0.464 54.470 54.000 0.010 0.000 0.829 91 D CB -0.241 40.562 40.800 0.004 0.000 0.981 91 D HN 0.162 nan 8.370 nan 0.000 0.464 92 I N 0.921 121.500 120.570 0.016 0.000 2.248 92 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 92 I C 2.099 178.240 176.117 0.039 0.000 1.107 92 I CA 1.283 62.595 61.300 0.020 0.000 1.373 92 I CB -0.084 37.927 38.000 0.020 0.000 1.055 92 I HN -0.063 nan 8.210 nan 0.000 0.418 93 K N 0.462 120.888 120.400 0.043 0.000 2.366 93 K HA -0.083 4.237 4.320 -0.000 0.000 0.198 93 K C 1.905 178.534 176.600 0.047 0.000 1.044 93 K CA 0.714 57.035 56.287 0.056 0.000 0.973 93 K CB 0.052 32.584 32.500 0.053 0.000 0.767 93 K HN 0.264 nan 8.250 nan 0.000 0.475 94 K N 0.390 120.809 120.400 0.032 0.000 2.296 94 K HA 0.029 4.349 4.320 -0.000 0.000 0.200 94 K C 1.735 178.351 176.600 0.025 0.000 1.048 94 K CA 0.741 57.043 56.287 0.025 0.000 0.966 94 K CB 0.175 32.684 32.500 0.014 0.000 0.754 94 K HN 0.100 nan 8.250 nan 0.000 0.466 95 I N 0.550 121.137 120.570 0.028 0.000 2.364 95 I HA -0.076 4.093 4.170 -0.000 0.000 0.241 95 I C 0.835 176.993 176.117 0.068 0.000 1.082 95 I CA 0.430 61.745 61.300 0.024 0.000 1.401 95 I CB 0.146 38.145 38.000 -0.001 0.000 1.126 95 I HN -0.035 nan 8.210 nan 0.000 0.429 96 L N 2.091 123.379 121.223 0.109 0.000 2.357 96 L HA 0.233 4.573 4.340 -0.000 0.000 0.273 96 L C -1.517 175.465 176.870 0.187 0.000 1.080 96 L CA -1.426 53.548 54.840 0.224 0.000 0.803 96 L CB 0.969 43.199 42.059 0.285 0.000 1.174 96 L HN -0.082 nan 8.230 nan 0.000 0.443 97 P HA -0.018 nan 4.420 nan 0.000 0.240 97 P C 0.017 177.312 177.300 -0.008 0.000 1.190 97 P CA 0.354 63.462 63.100 0.015 0.000 0.781 97 P CB 0.123 31.770 31.700 -0.089 0.000 0.931 98 H N 0.635 119.730 119.070 0.042 0.000 2.972 98 H HA 0.250 4.806 4.556 -0.000 0.000 0.343 98 H C 1.098 176.475 175.328 0.082 0.000 1.054 98 H CA 0.761 56.849 56.048 0.067 0.000 1.412 98 H CB 0.300 30.114 29.762 0.087 0.000 1.385 98 H HN -0.072 nan 8.280 nan 0.000 0.600 99 R N 0.873 121.498 120.500 0.209 0.000 2.885 99 R HA 0.205 4.545 4.340 -0.000 0.000 0.260 99 R C -1.002 175.432 176.300 0.223 0.000 1.107 99 R CA -1.304 54.907 56.100 0.185 0.000 0.978 99 R CB 0.623 31.003 30.300 0.133 0.000 1.227 99 R HN 0.640 nan 8.270 nan 0.000 0.473 100 Y N 3.561 123.923 120.300 0.103 0.000 2.610 100 Y HA 0.130 4.680 4.550 -0.000 0.000 0.332 100 Y C -1.263 174.709 175.900 0.120 0.000 1.201 100 Y CA -0.698 57.465 58.100 0.104 0.000 1.465 100 Y CB 0.622 39.124 38.460 0.070 0.000 1.283 100 Y HN 0.283 nan 8.280 nan 0.000 0.563 101 P HA 0.189 nan 4.420 nan 0.000 0.250 101 P C -0.764 176.487 177.300 -0.083 0.000 1.808 101 P CA 0.297 62.958 63.100 -0.731 0.000 1.117 101 P CB -0.257 30.930 31.700 -0.854 0.000 1.602 102 F N 0.377 120.273 119.950 -0.091 0.000 2.811 102 F HA 0.300 4.827 4.527 -0.000 0.000 0.342 102 F C -0.191 175.647 175.800 0.064 0.000 1.203 102 F CA -0.547 57.450 58.000 -0.006 0.000 1.173 102 F CB 0.784 39.789 39.000 0.008 0.000 1.094 102 F HN -0.169 nan 8.300 nan 0.000 0.510 103 L N 1.886 123.172 121.223 0.105 0.000 2.262 103 L HA 0.491 4.831 4.340 -0.000 0.000 0.288 103 L C -0.640 176.222 176.870 -0.013 0.000 1.035 103 L CA 0.199 55.078 54.840 0.065 0.000 0.820 103 L CB 0.800 42.937 42.059 0.131 0.000 1.204 103 L HN 0.193 nan 8.230 nan 0.000 0.424 104 L N 6.084 127.253 121.223 -0.090 0.000 3.289 104 L HA 0.405 4.745 4.340 -0.000 0.000 0.291 104 L C -0.849 175.986 176.870 -0.058 0.000 1.279 104 L CA -0.175 54.610 54.840 -0.093 0.000 1.025 104 L CB 0.778 42.719 42.059 -0.197 0.000 1.413 104 L HN 0.329 nan 8.230 nan 0.000 0.593 105 V N -0.711 119.181 119.914 -0.036 0.000 2.525 105 V HA 0.275 4.395 4.120 -0.000 0.000 0.299 105 V C -0.087 176.013 176.094 0.010 0.000 1.034 105 V CA -0.456 61.835 62.300 -0.015 0.000 0.863 105 V CB 2.124 33.928 31.823 -0.033 0.000 0.999 105 V HN 0.111 nan 8.190 nan 0.000 0.423 106 D N 2.628 123.042 120.400 0.024 0.000 2.355 106 D HA 0.154 4.793 4.640 -0.000 0.000 0.206 106 D C 0.569 176.886 176.300 0.028 0.000 1.010 106 D CA 0.669 54.689 54.000 0.032 0.000 0.875 106 D CB 0.996 41.821 40.800 0.040 0.000 0.966 106 D HN 0.441 nan 8.370 nan 0.000 0.512 107 K N 0.428 120.843 120.400 0.026 0.000 2.569 107 K HA 0.287 4.607 4.320 -0.000 0.000 0.259 107 K C -1.875 174.741 176.600 0.027 0.000 0.932 107 K CA -0.402 55.901 56.287 0.026 0.000 0.833 107 K CB 2.611 35.129 32.500 0.030 0.000 1.340 107 K HN -0.312 nan 8.250 nan 0.000 0.429 108 V N 6.109 126.037 119.914 0.024 0.000 2.370 108 V HA 0.292 4.412 4.120 -0.000 0.000 0.283 108 V C 1.040 177.161 176.094 0.045 0.000 1.023 108 V CA -0.504 61.815 62.300 0.031 0.000 0.857 108 V CB 1.183 33.013 31.823 0.011 0.000 0.985 108 V HN 0.784 nan 8.190 nan 0.000 0.443 109 I N 1.882 122.496 120.570 0.074 0.000 3.854 109 I HA 0.414 4.584 4.170 -0.000 0.000 0.312 109 I C 0.116 176.336 176.117 0.172 0.000 1.273 109 I CA 0.423 61.781 61.300 0.097 0.000 1.298 109 I CB 0.377 38.427 38.000 0.084 0.000 1.071 109 I HN 0.521 nan 8.210 nan 0.000 0.428 110 Y N 1.701 122.009 120.300 0.014 0.000 2.482 110 Y HA 0.684 5.233 4.550 -0.000 0.000 0.334 110 Y C -1.433 174.472 175.900 0.010 0.000 1.091 110 Y CA -1.144 56.972 58.100 0.026 0.000 1.027 110 Y CB 1.871 40.345 38.460 0.022 0.000 1.306 110 Y HN 0.044 nan 8.280 nan 0.000 0.446 111 M N 6.065 125.393 119.600 -0.454 0.000 2.255 111 M HA 0.282 4.762 4.480 -0.000 0.000 0.275 111 M C -2.096 173.893 176.300 -0.517 0.000 1.050 111 M CA -0.441 54.659 55.300 -0.333 0.000 0.978 111 M CB 1.911 34.417 32.600 -0.157 0.000 1.761 111 M HN 0.832 nan 8.290 nan 0.000 0.479 112 Q N 6.475 125.937 119.800 -0.563 0.000 2.372 112 Q HA 0.533 4.873 4.340 -0.000 0.000 0.259 112 Q C -2.518 173.214 176.000 -0.447 0.000 0.993 112 Q CA -1.645 53.615 55.803 -0.905 0.000 0.854 112 Q CB 1.507 29.641 28.738 -1.006 0.000 1.231 112 Q HN 0.288 nan 8.270 nan 0.000 0.462 113 P HA -0.025 nan 4.420 nan 0.000 0.266 113 P C -0.820 176.383 177.300 -0.162 0.000 1.193 113 P CA 0.598 63.593 63.100 -0.176 0.000 0.770 113 P CB 0.386 32.025 31.700 -0.102 0.000 0.836 114 N N -1.164 117.455 118.700 -0.134 0.000 2.815 114 N HA -0.267 4.473 4.740 -0.000 0.000 0.247 114 N C 0.723 176.183 175.510 -0.085 0.000 1.030 114 N CA 1.508 54.495 53.050 -0.104 0.000 0.881 114 N CB -0.834 37.606 38.487 -0.079 0.000 1.134 114 N HN 0.496 nan 8.380 nan 0.000 0.582 115 K N -1.457 118.880 120.400 -0.106 0.000 2.641 115 K HA 0.249 4.569 4.320 -0.000 0.000 0.222 115 K C -0.132 176.436 176.600 -0.053 0.000 1.474 115 K CA 0.862 57.102 56.287 -0.078 0.000 0.873 115 K CB 1.111 33.547 32.500 -0.107 0.000 1.817 115 K HN 0.032 nan 8.250 nan 0.000 0.419 116 T N 0.094 114.614 114.554 -0.058 0.000 2.843 116 T HA 0.576 4.926 4.350 -0.000 0.000 0.302 116 T C -1.898 172.821 174.700 0.031 0.000 1.232 116 T CA -0.691 61.412 62.100 0.006 0.000 1.009 116 T CB 1.271 70.167 68.868 0.048 0.000 1.254 116 T HN 0.255 nan 8.240 nan 0.000 0.504 117 I N 2.795 123.403 120.570 0.063 0.000 2.722 117 I HA 0.667 4.837 4.170 -0.000 0.000 0.295 117 I C -1.812 174.369 176.117 0.107 0.000 1.161 117 I CA -1.139 60.209 61.300 0.079 0.000 1.032 117 I CB 1.623 39.622 38.000 -0.000 0.000 1.244 117 I HN 0.652 nan 8.210 nan 0.000 0.421 118 I N 6.332 126.989 120.570 0.146 0.000 2.533 118 I HA 0.761 4.931 4.170 -0.000 0.000 0.290 118 I C 0.044 176.215 176.117 0.090 0.000 1.056 118 I CA -0.287 61.078 61.300 0.109 0.000 1.057 118 I CB 1.920 39.973 38.000 0.089 0.000 1.240 118 I HN 0.705 nan 8.210 nan 0.000 0.423 119 G N 5.174 114.014 108.800 0.068 0.000 2.706 119 G HA2 0.816 4.776 3.960 -0.000 0.000 0.307 119 G HA3 0.816 4.776 3.960 -0.000 0.000 0.307 119 G C -1.780 173.153 174.900 0.055 0.000 1.307 119 G CA -0.609 44.524 45.100 0.054 0.000 0.790 119 G HN 0.525 nan 8.290 nan 0.000 0.503 120 L N -2.716 118.535 121.223 0.047 0.000 2.469 120 L HA 0.867 5.207 4.340 -0.000 0.000 0.256 120 L C -0.816 176.081 176.870 0.045 0.000 1.006 120 L CA -1.100 53.771 54.840 0.052 0.000 0.832 120 L CB 2.350 44.442 42.059 0.054 0.000 1.421 120 L HN 0.488 nan 8.230 nan 0.000 0.410 121 K N 1.776 122.208 120.400 0.053 0.000 2.413 121 K HA 0.414 4.734 4.320 -0.000 0.000 0.257 121 K C -1.323 175.322 176.600 0.075 0.000 0.946 121 K CA -0.451 55.869 56.287 0.055 0.000 0.823 121 K CB 1.703 34.230 32.500 0.045 0.000 1.109 121 K HN 0.777 nan 8.250 nan 0.000 0.427 122 Q N 2.687 122.533 119.800 0.076 0.000 2.279 122 Q HA 0.220 4.560 4.340 -0.000 0.000 0.256 122 Q C -0.321 175.750 176.000 0.118 0.000 0.937 122 Q CA -0.434 55.420 55.803 0.085 0.000 0.933 122 Q CB 1.584 30.362 28.738 0.067 0.000 1.189 122 Q HN 0.300 nan 8.270 nan 0.000 0.417 123 V N 2.221 122.220 119.914 0.142 0.000 2.334 123 V HA 0.274 4.394 4.120 -0.000 0.000 0.267 123 V C 0.318 176.519 176.094 0.178 0.000 1.040 123 V CA -0.339 62.095 62.300 0.223 0.000 0.866 123 V CB 1.169 33.151 31.823 0.264 0.000 1.019 123 V HN 0.657 nan 8.190 nan 0.000 0.468 124 S N 2.885 118.700 115.700 0.192 0.000 2.532 124 S HA 0.330 4.800 4.470 -0.000 0.000 0.301 124 S C 1.258 175.888 174.600 0.051 0.000 1.083 124 S CA 0.124 58.374 58.200 0.083 0.000 1.025 124 S CB 1.987 65.222 63.200 0.059 0.000 1.056 124 S HN 0.851 nan 8.310 nan 0.000 0.494 125 T N 2.490 116.959 114.554 -0.142 0.000 2.881 125 T HA -0.105 4.245 4.350 -0.000 0.000 0.270 125 T C 1.175 175.850 174.700 -0.042 0.000 1.068 125 T CA 1.635 63.578 62.100 -0.262 0.000 1.131 125 T CB -0.604 68.121 68.868 -0.238 0.000 0.871 125 T HN 0.568 nan 8.240 nan 0.000 0.479 126 N N 1.744 120.439 118.700 -0.009 0.000 2.482 126 N HA 0.059 4.799 4.740 -0.000 0.000 0.220 126 N C -0.575 174.940 175.510 0.008 0.000 1.255 126 N CA 0.091 53.144 53.050 0.005 0.000 0.850 126 N CB -0.046 38.443 38.487 0.002 0.000 1.127 126 N HN 0.595 nan 8.380 nan 0.000 0.475 127 E N -0.340 119.841 120.200 -0.032 0.000 2.195 127 E HA 0.202 4.552 4.350 -0.000 0.000 0.271 127 E C -1.647 174.751 176.600 -0.337 0.000 0.923 127 E CA -2.032 54.235 56.400 -0.222 0.000 0.790 127 E CB 1.528 30.901 29.700 -0.545 0.000 1.155 127 E HN 0.150 nan 8.360 nan 0.000 0.402 128 P HA -0.159 nan 4.420 nan 0.000 0.222 128 P C 1.070 178.311 177.300 -0.098 0.000 1.147 128 P CA 1.127 64.183 63.100 -0.074 0.000 0.790 128 P CB -0.053 31.656 31.700 0.015 0.000 0.780 129 F N -2.870 117.012 119.950 -0.114 0.000 2.325 129 F HA 0.079 4.606 4.527 -0.000 0.000 0.299 129 F C 1.849 177.561 175.800 -0.147 0.000 1.090 129 F CA 0.265 58.151 58.000 -0.190 0.000 1.392 129 F CB -1.908 36.890 39.000 -0.337 0.000 1.053 129 F HN -0.303 nan 8.300 nan 0.000 0.521 130 F N 1.611 121.416 119.950 -0.243 0.000 2.293 130 F HA -0.088 4.439 4.527 -0.000 0.000 0.300 130 F C 1.991 177.789 175.800 -0.004 0.000 1.086 130 F CA 0.973 58.928 58.000 -0.075 0.000 1.375 130 F CB -1.041 37.836 39.000 -0.205 0.000 1.045 130 F HN 0.019 nan 8.300 nan 0.000 0.516 131 N N -0.201 118.597 118.700 0.162 0.000 2.364 131 N HA -0.087 4.652 4.740 -0.000 0.000 0.183 131 N C 2.094 177.673 175.510 0.116 0.000 1.022 131 N CA 1.193 54.313 53.050 0.118 0.000 0.883 131 N CB -0.622 37.912 38.487 0.078 0.000 0.965 131 N HN 0.305 nan 8.380 nan 0.000 0.438 132 G N -2.421 106.448 108.800 0.114 0.000 2.986 132 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.213 132 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.213 132 G C 0.188 175.117 174.900 0.048 0.000 1.156 132 G CA 0.074 45.231 45.100 0.096 0.000 0.763 132 G HN 0.339 nan 8.290 nan 0.000 0.547 133 H N -0.726 118.245 119.070 -0.165 0.000 2.643 133 H HA 0.382 4.938 4.556 -0.000 0.000 0.229 133 H C -1.580 173.466 175.328 -0.471 0.000 1.410 133 H CA -0.472 55.130 56.048 -0.743 0.000 1.458 133 H CB -0.150 29.248 29.762 -0.606 0.000 1.792 133 H HN 0.024 nan 8.280 nan 0.000 0.563 134 F N 1.178 121.211 119.950 0.137 0.000 2.603 134 F HA 0.344 4.871 4.527 -0.000 0.000 0.317 134 F C -1.444 174.393 175.800 0.063 0.000 1.066 134 F CA -2.322 55.696 58.000 0.029 0.000 0.941 134 F CB 1.151 40.103 39.000 -0.081 0.000 1.291 134 F HN 0.121 nan 8.300 nan 0.000 0.472 135 P HA -0.205 nan 4.420 nan 0.000 0.216 135 P C 1.033 178.402 177.300 0.115 0.000 1.157 135 P CA 1.707 64.891 63.100 0.139 0.000 0.880 135 P CB 0.236 32.000 31.700 0.107 0.000 0.791 136 Q N -1.446 118.424 119.800 0.117 0.000 2.425 136 Q HA 0.114 4.454 4.340 -0.000 0.000 0.204 136 Q C 0.485 176.532 176.000 0.079 0.000 0.933 136 Q CA 0.560 56.404 55.803 0.069 0.000 0.939 136 Q CB 0.185 28.940 28.738 0.027 0.000 1.044 136 Q HN 0.292 nan 8.270 nan 0.000 0.513 137 K N 0.542 121.033 120.400 0.150 0.000 2.670 137 K HA 0.142 4.462 4.320 -0.000 0.000 0.274 137 K C -1.248 175.496 176.600 0.239 0.000 1.068 137 K CA -0.028 56.352 56.287 0.155 0.000 0.967 137 K CB 0.850 33.428 32.500 0.129 0.000 1.297 137 K HN -0.094 nan 8.250 nan 0.000 0.477 138 Q N 4.574 124.455 119.800 0.134 0.000 2.323 138 Q HA 0.309 4.649 4.340 -0.000 0.000 0.257 138 Q C -0.460 175.696 176.000 0.261 0.000 1.022 138 Q CA 0.075 55.974 55.803 0.160 0.000 0.919 138 Q CB 0.824 29.417 28.738 -0.241 0.000 1.220 138 Q HN 0.439 nan 8.270 nan 0.000 0.427 139 I N 2.552 123.409 120.570 0.479 0.000 2.478 139 I HA 0.240 4.410 4.170 -0.000 0.000 0.287 139 I C -0.206 176.208 176.117 0.494 0.000 1.042 139 I CA -0.657 60.910 61.300 0.444 0.000 1.067 139 I CB 1.929 40.140 38.000 0.352 0.000 1.233 139 I HN 0.530 nan 8.210 nan 0.000 0.431 140 M N 8.435 128.277 119.600 0.404 0.000 2.356 140 M HA 0.192 4.672 4.480 -0.000 0.000 0.348 140 M C -2.221 173.897 176.300 -0.304 0.000 1.595 140 M CA -0.915 54.386 55.300 0.002 0.000 1.095 140 M CB 0.387 33.024 32.600 0.063 0.000 1.963 140 M HN 0.164 nan 8.290 nan 0.000 0.459 141 P HA -0.026 nan 4.420 nan 0.000 0.261 141 P C 0.483 177.479 177.300 -0.507 0.000 1.173 141 P CA 0.365 62.937 63.100 -0.880 0.000 0.760 141 P CB 0.501 31.576 31.700 -1.041 0.000 0.783 142 G N 2.781 111.261 108.800 -0.534 0.000 2.442 142 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.219 142 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.219 142 G C 1.309 176.233 174.900 0.041 0.000 1.141 142 G CA 1.077 45.828 45.100 -0.582 0.000 0.763 142 G HN 0.510 nan 8.290 nan 0.000 0.554 143 V N -1.120 118.733 119.914 -0.102 0.000 2.759 143 V HA 0.107 4.227 4.120 -0.000 0.000 0.256 143 V C 2.490 178.573 176.094 -0.017 0.000 1.080 143 V CA 1.184 63.519 62.300 0.059 0.000 1.101 143 V CB -0.376 31.440 31.823 -0.012 0.000 0.698 143 V HN 0.331 nan 8.190 nan 0.000 0.477 144 L N -0.486 120.614 121.223 -0.205 0.000 2.341 144 L HA -0.007 4.333 4.340 -0.000 0.000 0.214 144 L C 2.825 179.589 176.870 -0.176 0.000 1.115 144 L CA 1.045 55.699 54.840 -0.312 0.000 0.820 144 L CB -0.470 41.201 42.059 -0.647 0.000 0.944 144 L HN 0.361 nan 8.230 nan 0.000 0.452 145 Q N 0.247 120.020 119.800 -0.044 0.000 2.079 145 Q HA -0.149 4.191 4.340 -0.000 0.000 0.200 145 Q C 2.304 178.365 176.000 0.103 0.000 0.974 145 Q CA 1.306 57.148 55.803 0.065 0.000 0.840 145 Q CB -0.004 28.855 28.738 0.201 0.000 0.898 145 Q HN 0.507 nan 8.270 nan 0.000 0.430 146 I N 0.653 121.327 120.570 0.173 0.000 2.163 146 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 146 I C 2.431 178.688 176.117 0.233 0.000 1.085 146 I CA 1.278 62.697 61.300 0.198 0.000 1.347 146 I CB -0.181 37.960 38.000 0.234 0.000 1.044 146 I HN 0.220 nan 8.210 nan 0.000 0.408 147 E N 1.488 121.789 120.200 0.167 0.000 2.072 147 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 147 E C 2.111 178.716 176.600 0.009 0.000 0.985 147 E CA 1.645 58.127 56.400 0.138 0.000 0.801 147 E CB -0.184 29.516 29.700 0.001 0.000 0.750 147 E HN 0.393 nan 8.360 nan 0.000 0.452 148 A N 0.643 123.434 122.820 -0.049 0.000 1.908 148 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 148 A C 2.360 179.936 177.584 -0.014 0.000 1.181 148 A CA 1.514 53.515 52.037 -0.060 0.000 0.627 148 A CB -0.825 18.145 19.000 -0.051 0.000 0.818 148 A HN 0.376 nan 8.150 nan 0.000 0.445 149 L N -1.005 120.238 121.223 0.034 0.000 2.093 149 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 149 L C 3.073 179.988 176.870 0.074 0.000 1.085 149 L CA 0.958 55.830 54.840 0.054 0.000 0.755 149 L CB -0.406 41.694 42.059 0.068 0.000 0.904 149 L HN 0.463 nan 8.230 nan 0.000 0.435 150 A N -0.700 122.187 122.820 0.112 0.000 1.930 150 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 150 A C 2.160 179.718 177.584 -0.044 0.000 1.175 150 A CA 1.400 53.502 52.037 0.109 0.000 0.627 150 A CB -0.356 18.619 19.000 -0.041 0.000 0.815 150 A HN 0.478 nan 8.150 nan 0.000 0.443 151 Q N -1.191 118.572 119.800 -0.061 0.000 2.123 151 Q HA -0.071 4.269 4.340 -0.000 0.000 0.199 151 Q C 2.057 177.990 176.000 -0.111 0.000 0.966 151 Q CA 1.233 56.968 55.803 -0.114 0.000 0.845 151 Q CB -0.250 28.315 28.738 -0.287 0.000 0.907 151 Q HN 0.593 nan 8.270 nan 0.000 0.439 152 L N 0.606 121.779 121.223 -0.084 0.000 2.046 152 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 152 L C 2.190 178.992 176.870 -0.115 0.000 1.077 152 L CA 1.803 56.599 54.840 -0.072 0.000 0.747 152 L CB -0.548 41.497 42.059 -0.024 0.000 0.896 152 L HN 0.124 nan 8.230 nan 0.000 0.432 153 A N -0.536 122.211 122.820 -0.122 0.000 1.902 153 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 153 A C 2.346 179.677 177.584 -0.421 0.000 1.181 153 A CA 1.563 53.499 52.037 -0.168 0.000 0.623 153 A CB -1.630 17.367 19.000 -0.005 0.000 0.818 153 A HN 0.522 nan 8.150 nan 0.000 0.443 154 G N 0.004 108.406 108.800 -0.663 0.000 2.442 154 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 154 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 154 G C 1.494 176.024 174.900 -0.616 0.000 1.141 154 G CA 1.159 45.579 45.100 -1.133 0.000 0.763 154 G HN 0.505 nan 8.290 nan 0.000 0.554 155 I N -0.120 120.258 120.570 -0.319 0.000 2.315 155 I HA -0.094 4.076 4.170 -0.000 0.000 0.248 155 I C 2.530 178.528 176.117 -0.198 0.000 1.117 155 I CA 0.414 61.597 61.300 -0.196 0.000 1.404 155 I CB -0.139 37.795 38.000 -0.111 0.000 1.071 155 I HN 0.168 nan 8.210 nan 0.000 0.419 156 L N 0.388 121.487 121.223 -0.206 0.000 2.056 156 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 156 L C 2.525 179.261 176.870 -0.224 0.000 1.078 156 L CA 1.850 56.583 54.840 -0.180 0.000 0.749 156 L CB -0.600 41.373 42.059 -0.142 0.000 0.901 156 L HN 0.266 nan 8.230 nan 0.000 0.433 157 C N -0.714 118.403 119.300 -0.306 0.000 2.436 157 C HA -0.148 4.312 4.460 -0.000 0.000 0.277 157 C C 2.728 177.530 174.990 -0.313 0.000 1.241 157 C CA 0.981 59.792 59.018 -0.345 0.000 1.721 157 C CB -1.086 26.383 27.740 -0.452 0.000 2.043 157 C HN 0.566 nan 8.230 nan 0.000 0.472 158 L N 0.526 121.568 121.223 -0.303 0.000 2.017 158 L HA -0.138 4.201 4.340 -0.000 0.000 0.208 158 L C 2.562 179.338 176.870 -0.156 0.000 1.073 158 L CA 1.470 56.183 54.840 -0.210 0.000 0.745 158 L CB -0.558 41.397 42.059 -0.174 0.000 0.894 158 L HN 0.218 nan 8.230 nan 0.000 0.432 159 K N 0.144 120.455 120.400 -0.149 0.000 2.228 159 K HA -0.073 4.247 4.320 -0.000 0.000 0.202 159 K C 2.091 178.625 176.600 -0.111 0.000 1.051 159 K CA 1.252 57.473 56.287 -0.110 0.000 0.960 159 K CB -0.062 32.379 32.500 -0.099 0.000 0.743 159 K HN 0.303 nan 8.250 nan 0.000 0.458 160 S N -0.711 114.905 115.700 -0.140 0.000 2.593 160 S HA 0.040 4.510 4.470 -0.000 0.000 0.217 160 S C 0.417 174.932 174.600 -0.142 0.000 0.966 160 S CA -0.250 57.870 58.200 -0.133 0.000 0.914 160 S CB -0.039 63.073 63.200 -0.146 0.000 0.776 160 S HN 0.220 nan 8.310 nan 0.000 0.523 167 N N 2.733 121.472 118.700 0.066 0.000 2.550 167 N HA -0.019 4.720 4.740 -0.000 0.000 0.186 167 N C -0.098 175.527 175.510 0.191 0.000 1.110 167 N CA 0.403 53.526 53.050 0.121 0.000 0.912 167 N CB -0.011 38.535 38.487 0.097 0.000 0.968 167 N HN 0.497 nan 8.380 nan 0.000 0.448 168 L N 1.957 123.236 121.223 0.093 0.000 2.433 168 L HA 0.220 4.560 4.340 -0.000 0.000 0.284 168 L C -0.410 176.529 176.870 0.115 0.000 1.120 168 L CA -0.255 54.601 54.840 0.025 0.000 0.879 168 L CB -0.480 41.562 42.059 -0.029 0.000 1.232 168 L HN 0.157 nan 8.230 nan 0.000 0.454 169 F N 2.976 122.916 119.950 -0.017 0.000 2.556 169 F HA 0.905 5.432 4.527 -0.000 0.000 0.327 169 F C -0.998 174.833 175.800 0.052 0.000 1.059 169 F CA -1.466 56.542 58.000 0.013 0.000 0.953 169 F CB 0.964 39.934 39.000 -0.052 0.000 1.227 169 F HN 0.032 nan 8.300 nan 0.000 0.478 170 L N 1.738 123.027 121.223 0.109 0.000 2.393 170 L HA 0.413 4.753 4.340 -0.000 0.000 0.260 170 L C -1.198 175.903 176.870 0.385 0.000 1.002 170 L CA -0.956 53.932 54.840 0.080 0.000 0.818 170 L CB 2.251 44.354 42.059 0.074 0.000 1.369 170 L HN 0.560 nan 8.230 nan 0.000 0.412 171 F N 1.155 121.259 119.950 0.258 0.000 2.541 171 F HA 0.185 4.712 4.527 -0.000 0.000 0.378 171 F C 0.902 176.764 175.800 0.103 0.000 1.068 171 F CA 0.187 58.335 58.000 0.246 0.000 1.199 171 F CB 1.291 40.393 39.000 0.171 0.000 1.091 171 F HN 0.541 nan 8.300 nan 0.000 0.555 172 A N 3.369 126.393 122.820 0.341 0.000 1.973 172 A HA 0.572 4.892 4.320 -0.000 0.000 0.210 172 A C 0.959 178.579 177.584 0.060 0.000 1.200 172 A CA 0.835 52.965 52.037 0.155 0.000 0.707 172 A CB -0.372 18.701 19.000 0.121 0.000 0.862 172 A HN 0.832 nan 8.150 nan 0.000 0.461 173 G N -1.964 106.861 108.800 0.041 0.000 2.673 173 G HA2 0.513 4.473 3.960 -0.000 0.000 0.292 173 G HA3 0.513 4.473 3.960 -0.000 0.000 0.292 173 G C -1.913 172.907 174.900 -0.133 0.000 1.450 173 G CA 0.130 45.185 45.100 -0.075 0.000 0.837 173 G HN 0.845 nan 8.290 nan 0.000 0.505 174 V N 0.150 119.947 119.914 -0.195 0.000 2.969 174 V HA 0.794 4.914 4.120 -0.000 0.000 0.304 174 V C -2.002 174.016 176.094 -0.127 0.000 1.192 174 V CA -0.605 61.600 62.300 -0.159 0.000 0.962 174 V CB 2.449 34.113 31.823 -0.265 0.000 1.045 174 V HN 1.004 nan 8.190 nan 0.000 0.428 175 D N 2.920 123.261 120.400 -0.098 0.000 2.661 175 D HA 0.637 5.277 4.640 -0.000 0.000 0.228 175 D C 0.239 176.480 176.300 -0.099 0.000 1.210 175 D CA 0.820 54.766 54.000 -0.089 0.000 0.826 175 D CB 2.142 42.902 40.800 -0.067 0.000 1.542 175 D HN 1.429 nan 8.370 nan 0.000 0.447 176 G N 1.054 109.794 108.800 -0.100 0.000 2.272 176 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.280 176 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.280 176 G C -0.094 174.700 174.900 -0.176 0.000 1.067 176 G CA 0.336 45.369 45.100 -0.111 0.000 0.902 176 G HN 0.508 nan 8.290 nan 0.000 0.500 177 V N 1.588 121.356 119.914 -0.243 0.000 2.406 177 V HA 0.609 4.729 4.120 -0.000 0.000 0.272 177 V C 0.421 176.201 176.094 -0.523 0.000 1.043 177 V CA -0.507 61.521 62.300 -0.453 0.000 0.915 177 V CB 1.246 32.714 31.823 -0.592 0.000 0.988 177 V HN 0.408 nan 8.190 nan 0.000 0.466 178 R N 4.283 124.465 120.500 -0.530 0.000 2.476 178 R HA 0.378 4.718 4.340 -0.000 0.000 0.305 178 R C -1.240 174.821 176.300 -0.399 0.000 0.965 178 R CA -0.454 55.436 56.100 -0.350 0.000 0.867 178 R CB 1.927 32.133 30.300 -0.158 0.000 1.176 178 R HN 0.649 nan 8.270 nan 0.000 0.447 179 W N 3.819 125.111 121.300 -0.013 0.000 2.335 179 W HA 0.291 4.951 4.660 -0.000 0.000 0.307 179 W C 0.780 177.297 176.519 -0.003 0.000 1.117 179 W CA -0.685 56.654 57.345 -0.010 0.000 1.228 179 W CB 1.113 30.576 29.460 0.004 0.000 1.240 179 W HN 0.330 nan 8.180 nan 0.000 0.468 180 K N 1.765 122.271 120.400 0.175 0.000 2.284 180 K HA 0.060 4.380 4.320 -0.000 0.000 0.198 180 K C 0.322 176.990 176.600 0.112 0.000 1.048 180 K CA 0.596 56.947 56.287 0.106 0.000 0.987 180 K CB 0.840 33.368 32.500 0.047 0.000 0.800 180 K HN 0.350 nan 8.250 nan 0.000 0.486 181 K N 0.640 121.121 120.400 0.134 0.000 2.589 181 K HA 0.257 4.577 4.320 -0.000 0.000 0.265 181 K C -3.035 173.637 176.600 0.120 0.000 0.935 181 K CA -1.310 55.040 56.287 0.107 0.000 0.850 181 K CB 1.935 34.485 32.500 0.083 0.000 1.372 181 K HN -0.278 nan 8.250 nan 0.000 0.420 182 P HA 0.135 nan 4.420 nan 0.000 0.275 182 P C -1.197 176.174 177.300 0.118 0.000 1.228 182 P CA -0.649 62.517 63.100 0.109 0.000 0.786 182 P CB 0.857 32.621 31.700 0.107 0.000 0.927 183 V N 3.800 123.795 119.914 0.135 0.000 2.398 183 V HA 0.385 4.505 4.120 -0.000 0.000 0.286 183 V C 0.240 176.456 176.094 0.203 0.000 1.026 183 V CA -0.348 62.042 62.300 0.150 0.000 0.868 183 V CB 0.802 32.711 31.823 0.144 0.000 0.982 183 V HN 0.360 nan 8.190 nan 0.000 0.443 184 L N 5.475 126.799 121.223 0.168 0.000 2.301 184 L HA 0.617 4.957 4.340 -0.000 0.000 0.264 184 L C -2.571 174.352 176.870 0.087 0.000 1.016 184 L CA -2.389 52.529 54.840 0.130 0.000 0.821 184 L CB 2.307 44.403 42.059 0.061 0.000 1.346 184 L HN 0.351 nan 8.230 nan 0.000 0.429 185 P HA 0.058 nan 4.420 nan 0.000 0.264 185 P C 0.684 177.958 177.300 -0.043 0.000 1.183 185 P CA 1.004 64.021 63.100 -0.139 0.000 0.763 185 P CB 0.593 32.072 31.700 -0.369 0.000 0.807 186 G N 1.754 110.554 108.800 -0.001 0.000 2.234 186 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.235 186 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.235 186 G C -0.062 174.860 174.900 0.038 0.000 0.997 186 G CA -0.280 44.827 45.100 0.012 0.000 0.623 186 G HN 0.507 nan 8.290 nan 0.000 0.514 187 D N 1.247 121.684 120.400 0.061 0.000 2.304 187 D HA 0.553 5.193 4.640 -0.000 0.000 0.247 187 D C 0.288 176.638 176.300 0.083 0.000 1.089 187 D CA 0.535 54.581 54.000 0.076 0.000 0.910 187 D CB 1.163 42.022 40.800 0.099 0.000 1.199 187 D HN 0.055 nan 8.370 nan 0.000 0.426 188 T N 1.937 116.537 114.554 0.076 0.000 2.749 188 T HA 0.304 4.654 4.350 -0.000 0.000 0.287 188 T C -0.197 174.557 174.700 0.089 0.000 0.970 188 T CA -0.577 61.569 62.100 0.077 0.000 0.980 188 T CB 0.581 69.486 68.868 0.061 0.000 0.924 188 T HN 0.076 nan 8.240 nan 0.000 0.456 189 L N 4.907 126.187 121.223 0.093 0.000 2.268 189 L HA 0.422 4.762 4.340 -0.000 0.000 0.289 189 L C 0.093 177.023 176.870 0.101 0.000 1.064 189 L CA 0.204 55.104 54.840 0.100 0.000 0.824 189 L CB 0.350 42.463 42.059 0.090 0.000 1.202 189 L HN 0.535 nan 8.230 nan 0.000 0.433 190 T N 6.898 121.532 114.554 0.134 0.000 2.837 190 T HA 0.631 4.981 4.350 -0.000 0.000 0.285 190 T C -0.130 174.697 174.700 0.212 0.000 0.984 190 T CA -0.253 61.932 62.100 0.142 0.000 1.049 190 T CB 0.803 69.741 68.868 0.117 0.000 0.947 190 T HN 0.550 nan 8.240 nan 0.000 0.472 191 M N 2.802 122.499 119.600 0.162 0.000 2.386 191 M HA 0.435 4.915 4.480 -0.000 0.000 0.293 191 M C -0.773 175.611 176.300 0.140 0.000 1.120 191 M CA -0.767 54.621 55.300 0.146 0.000 0.909 191 M CB 2.841 35.487 32.600 0.078 0.000 1.661 191 M HN 0.493 nan 8.290 nan 0.000 0.452 192 Q N 1.694 121.586 119.800 0.153 0.000 2.347 192 Q HA 0.859 5.199 4.340 -0.000 0.000 0.271 192 Q C -2.014 174.033 176.000 0.078 0.000 1.064 192 Q CA -0.577 55.295 55.803 0.115 0.000 0.800 192 Q CB 2.773 31.594 28.738 0.139 0.000 1.304 192 Q HN 0.878 nan 8.270 nan 0.000 0.438 193 A N 3.694 126.548 122.820 0.056 0.000 2.386 193 A HA 0.699 5.019 4.320 -0.000 0.000 0.311 193 A C -1.392 176.212 177.584 0.034 0.000 1.068 193 A CA -0.790 51.274 52.037 0.044 0.000 0.743 193 A CB 1.315 20.337 19.000 0.036 0.000 1.258 193 A HN 0.814 nan 8.150 nan 0.000 0.429 194 N N 1.620 120.341 118.700 0.034 0.000 2.354 194 N HA 0.314 5.054 4.740 -0.000 0.000 0.287 194 N C -1.349 174.177 175.510 0.027 0.000 1.016 194 N CA -0.555 52.510 53.050 0.024 0.000 0.871 194 N CB 2.308 40.809 38.487 0.024 0.000 1.299 194 N HN 0.561 nan 8.380 nan 0.000 0.482 195 L N 3.125 124.358 121.223 0.015 0.000 2.500 195 L HA 0.210 4.550 4.340 -0.000 0.000 0.272 195 L C 1.016 177.907 176.870 0.035 0.000 1.149 195 L CA 0.445 55.302 54.840 0.029 0.000 0.897 195 L CB -0.007 42.057 42.059 0.007 0.000 1.178 195 L HN 0.589 nan 8.230 nan 0.000 0.473 196 I N 2.167 122.766 120.570 0.048 0.000 2.296 196 I HA -0.002 4.167 4.170 -0.000 0.000 0.242 196 I C 0.763 176.910 176.117 0.050 0.000 1.087 196 I CA 0.930 62.253 61.300 0.039 0.000 1.393 196 I CB -0.167 37.852 38.000 0.032 0.000 1.093 196 I HN 0.799 nan 8.210 nan 0.000 0.421 197 S N -0.878 114.868 115.700 0.076 0.000 2.643 197 S HA 0.570 5.040 4.470 -0.000 0.000 0.270 197 S C -1.198 173.515 174.600 0.190 0.000 1.166 197 S CA -0.722 57.537 58.200 0.098 0.000 0.815 197 S CB 2.565 65.796 63.200 0.052 0.000 1.139 197 S HN 0.083 nan 8.310 nan 0.000 0.472 198 F N 0.987 120.944 119.950 0.011 0.000 2.689 198 F HA 0.560 5.086 4.527 -0.000 0.000 0.332 198 F C -1.399 174.409 175.800 0.013 0.000 1.209 198 F CA -0.512 57.498 58.000 0.015 0.000 1.028 198 F CB 1.531 40.535 39.000 0.006 0.000 1.291 198 F HN 0.540 nan 8.300 nan 0.000 0.500 199 K N 4.679 124.663 120.400 -0.694 0.000 2.292 199 K HA 0.237 4.557 4.320 -0.000 0.000 0.270 199 K C 0.899 176.972 176.600 -0.878 0.000 1.062 199 K CA 0.189 56.136 56.287 -0.567 0.000 0.916 199 K CB 1.590 33.922 32.500 -0.279 0.000 1.166 199 K HN 0.783 nan 8.250 nan 0.000 0.458 200 S N 1.015 116.321 115.700 -0.655 0.000 2.402 200 S HA -0.137 4.333 4.470 -0.000 0.000 0.229 200 S C 1.737 176.230 174.600 -0.178 0.000 1.021 200 S CA 1.059 59.031 58.200 -0.380 0.000 0.974 200 S CB -0.030 63.190 63.200 0.032 0.000 0.800 200 S HN 0.443 nan 8.310 nan 0.000 0.484 201 S N 2.284 117.892 115.700 -0.153 0.000 2.359 201 S HA 0.044 4.514 4.470 -0.000 0.000 0.223 201 S C 1.598 176.153 174.600 -0.075 0.000 1.039 201 S CA 1.488 59.638 58.200 -0.083 0.000 1.042 201 S CB -0.448 62.709 63.200 -0.072 0.000 0.915 201 S HN 0.472 nan 8.310 nan 0.000 0.439 202 L N 0.512 121.665 121.223 -0.116 0.000 2.640 202 L HA 0.277 4.617 4.340 -0.000 0.000 0.230 202 L C 1.282 178.119 176.870 -0.056 0.000 1.123 202 L CA 0.045 54.844 54.840 -0.068 0.000 0.900 202 L CB -0.172 41.853 42.059 -0.056 0.000 1.146 202 L HN 0.502 nan 8.230 nan 0.000 0.484 203 G N 1.723 110.440 108.800 -0.138 0.000 2.356 203 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.296 203 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.296 203 G C 0.067 175.012 174.900 0.076 0.000 1.022 203 G CA 0.142 45.245 45.100 0.004 0.000 0.961 203 G HN 0.342 nan 8.290 nan 0.000 0.510 204 I N 0.861 121.352 120.570 -0.131 0.000 2.312 204 I HA 0.551 4.721 4.170 -0.000 0.000 0.290 204 I C 0.636 176.798 176.117 0.076 0.000 1.008 204 I CA -0.434 60.876 61.300 0.018 0.000 1.226 204 I CB 1.535 39.520 38.000 -0.025 0.000 1.371 204 I HN 0.317 nan 8.210 nan 0.000 0.468 205 A N 7.090 130.083 122.820 0.287 0.000 2.318 205 A HA 0.661 4.981 4.320 -0.000 0.000 0.324 205 A C -0.590 177.129 177.584 0.225 0.000 1.170 205 A CA -0.679 51.574 52.037 0.361 0.000 0.810 205 A CB 0.823 20.084 19.000 0.434 0.000 1.198 205 A HN 0.680 nan 8.150 nan 0.000 0.484 206 K N 1.821 122.314 120.400 0.155 0.000 2.358 206 K HA 0.634 4.954 4.320 -0.000 0.000 0.260 206 K C -1.502 175.154 176.600 0.094 0.000 0.956 206 K CA -0.189 56.146 56.287 0.080 0.000 0.834 206 K CB 1.527 34.049 32.500 0.038 0.000 1.102 206 K HN 0.584 nan 8.250 nan 0.000 0.431 207 L N 1.100 122.378 121.223 0.092 0.000 2.333 207 L HA 0.497 4.837 4.340 -0.000 0.000 0.263 207 L C -0.072 176.833 176.870 0.059 0.000 1.014 207 L CA -0.608 54.289 54.840 0.096 0.000 0.820 207 L CB 2.062 44.217 42.059 0.160 0.000 1.352 207 L HN 0.638 nan 8.230 nan 0.000 0.421 208 S N -0.447 115.280 115.700 0.044 0.000 2.664 208 S HA 0.986 5.456 4.470 -0.000 0.000 0.304 208 S C -0.362 174.256 174.600 0.029 0.000 1.099 208 S CA -0.291 57.922 58.200 0.022 0.000 1.003 208 S CB 1.947 65.151 63.200 0.006 0.000 1.092 208 S HN 0.937 nan 8.310 nan 0.000 0.525 209 G N -0.149 108.655 108.800 0.005 0.000 2.733 209 G HA2 0.597 4.557 3.960 -0.000 0.000 0.297 209 G HA3 0.597 4.557 3.960 -0.000 0.000 0.297 209 G C -1.742 173.128 174.900 -0.050 0.000 1.422 209 G CA -0.657 44.445 45.100 0.003 0.000 0.942 209 G HN 0.999 nan 8.290 nan 0.000 0.510 210 V N -0.096 119.784 119.914 -0.058 0.000 2.789 210 V HA 0.917 5.037 4.120 -0.000 0.000 0.311 210 V C 0.460 176.421 176.094 -0.223 0.000 1.073 210 V CA -0.440 61.737 62.300 -0.206 0.000 0.921 210 V CB 2.104 33.748 31.823 -0.297 0.000 1.009 210 V HN 1.201 nan 8.190 nan 0.000 0.426 211 G N 1.720 110.319 108.800 -0.336 0.000 2.513 211 G HA2 0.721 4.681 3.960 -0.000 0.000 0.317 211 G HA3 0.721 4.681 3.960 -0.000 0.000 0.317 211 G C -1.789 172.913 174.900 -0.330 0.000 1.277 211 G CA -0.409 44.582 45.100 -0.182 0.000 0.955 211 G HN 0.495 nan 8.290 nan 0.000 0.484 212 Y N 0.393 120.710 120.300 0.028 0.000 2.485 212 Y HA 0.593 5.143 4.550 -0.000 0.000 0.345 212 Y C -0.088 175.834 175.900 0.038 0.000 0.998 212 Y CA -1.106 57.011 58.100 0.029 0.000 1.059 212 Y CB 2.929 41.399 38.460 0.017 0.000 1.234 212 Y HN 0.335 nan 8.280 nan 0.000 0.461 213 V N 2.914 122.942 119.914 0.190 0.000 2.443 213 V HA 0.272 4.392 4.120 -0.000 0.000 0.293 213 V C -0.001 176.164 176.094 0.117 0.000 1.021 213 V CA -1.199 61.182 62.300 0.135 0.000 0.848 213 V CB 1.265 33.151 31.823 0.105 0.000 0.998 213 V HN 0.996 nan 8.190 nan 0.000 0.424 214 N N 3.679 122.434 118.700 0.092 0.000 2.758 214 N HA -0.221 4.519 4.740 -0.000 0.000 0.248 214 N C 1.202 176.750 175.510 0.063 0.000 1.076 214 N CA 1.274 54.362 53.050 0.063 0.000 0.696 214 N CB -0.679 37.841 38.487 0.055 0.000 0.979 214 N HN 1.525 nan 8.380 nan 0.000 0.550 215 G N -1.005 107.835 108.800 0.066 0.000 2.267 215 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.257 215 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.257 215 G C 0.072 175.066 174.900 0.158 0.000 0.998 215 G CA 1.089 46.213 45.100 0.039 0.000 0.620 215 G HN 0.515 nan 8.290 nan 0.000 0.529 216 K N 0.605 121.117 120.400 0.186 0.000 2.159 216 K HA 0.605 4.925 4.320 -0.000 0.000 0.266 216 K C 0.407 177.125 176.600 0.197 0.000 0.975 216 K CA -0.811 55.587 56.287 0.184 0.000 0.865 216 K CB 2.648 35.211 32.500 0.104 0.000 1.087 216 K HN 0.063 nan 8.250 nan 0.000 0.446 217 V N 3.832 123.816 119.914 0.117 0.000 2.540 217 V HA -0.073 4.047 4.120 -0.000 0.000 0.297 217 V C 1.256 177.318 176.094 -0.054 0.000 1.024 217 V CA 0.208 62.433 62.300 -0.126 0.000 1.105 217 V CB 0.530 32.254 31.823 -0.164 0.000 0.938 217 V HN 0.789 nan 8.190 nan 0.000 0.482 218 V N 3.129 123.001 119.914 -0.070 0.000 3.379 218 V HA 0.504 4.624 4.120 -0.000 0.000 0.249 218 V C 0.493 176.600 176.094 0.021 0.000 1.184 218 V CA 0.500 62.812 62.300 0.020 0.000 1.106 218 V CB 0.298 32.164 31.823 0.072 0.000 0.826 218 V HN 0.639 nan 8.190 nan 0.000 0.465 219 I N 0.657 121.172 120.570 -0.092 0.000 2.752 219 I HA 0.585 4.755 4.170 -0.000 0.000 0.295 219 I C -1.819 174.150 176.117 -0.246 0.000 1.219 219 I CA -0.676 60.522 61.300 -0.170 0.000 1.030 219 I CB 2.385 40.301 38.000 -0.140 0.000 1.259 219 I HN 0.223 nan 8.210 nan 0.000 0.423 220 N N 6.580 125.111 118.700 -0.281 0.000 2.296 220 N HA 0.637 5.377 4.740 -0.000 0.000 0.294 220 N C -1.622 173.735 175.510 -0.255 0.000 1.033 220 N CA -0.496 52.413 53.050 -0.234 0.000 0.839 220 N CB 2.011 40.390 38.487 -0.180 0.000 1.395 220 N HN 0.439 nan 8.380 nan 0.000 0.479 221 I N 2.427 122.888 120.570 -0.181 0.000 2.448 221 I HA 0.191 4.361 4.170 -0.000 0.000 0.281 221 I C 0.672 176.735 176.117 -0.091 0.000 1.027 221 I CA -0.291 60.919 61.300 -0.150 0.000 1.111 221 I CB 1.767 39.707 38.000 -0.100 0.000 1.236 221 I HN 0.590 nan 8.210 nan 0.000 0.452 222 S N 3.529 119.175 115.700 -0.091 0.000 2.383 222 S HA -0.079 4.391 4.470 -0.000 0.000 0.227 222 S C 0.642 175.218 174.600 -0.040 0.000 1.026 222 S CA 1.040 59.204 58.200 -0.059 0.000 0.981 222 S CB -0.026 63.138 63.200 -0.059 0.000 0.818 222 S HN 0.719 nan 8.310 nan 0.000 0.472 223 E N -0.017 120.156 120.200 -0.044 0.000 2.343 223 E HA 0.343 4.693 4.350 -0.000 0.000 0.288 223 E C -1.713 174.865 176.600 -0.037 0.000 0.907 223 E CA -0.147 56.234 56.400 -0.033 0.000 0.792 223 E CB 1.022 30.700 29.700 -0.036 0.000 1.275 223 E HN 0.164 nan 8.360 nan 0.000 0.402 224 M N 2.502 122.080 119.600 -0.036 0.000 2.180 224 M HA 0.342 4.822 4.480 -0.000 0.000 0.350 224 M C -0.591 175.499 176.300 -0.350 0.000 1.125 224 M CA -0.347 54.881 55.300 -0.120 0.000 1.031 224 M CB 1.963 34.498 32.600 -0.109 0.000 1.623 224 M HN 0.275 nan 8.290 nan 0.000 0.451 225 T N 3.718 118.057 114.554 -0.358 0.000 2.771 225 T HA 0.640 4.990 4.350 -0.000 0.000 0.281 225 T C -0.934 173.537 174.700 -0.381 0.000 0.982 225 T CA -0.318 61.618 62.100 -0.273 0.000 0.978 225 T CB 0.415 69.235 68.868 -0.081 0.000 0.930 225 T HN 0.241 nan 8.240 nan 0.000 0.447 226 F N 1.491 121.547 119.950 0.177 0.000 2.508 226 F HA 0.673 5.200 4.527 -0.000 0.000 0.325 226 F C 0.378 176.290 175.800 0.187 0.000 1.090 226 F CA -1.407 56.716 58.000 0.205 0.000 0.945 226 F CB 1.396 40.513 39.000 0.195 0.000 1.156 226 F HN 0.586 nan 8.300 nan 0.000 0.463 227 A N 4.608 127.663 122.820 0.391 0.000 2.249 227 A HA 0.738 5.058 4.320 -0.000 0.000 0.314 227 A C -0.628 177.139 177.584 0.305 0.000 1.290 227 A CA -0.386 51.813 52.037 0.271 0.000 0.893 227 A CB 0.072 19.186 19.000 0.190 0.000 1.165 227 A HN 0.807 nan 8.150 nan 0.000 0.530 228 L N 0.000 121.388 121.223 0.274 0.000 2.949 228 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 228 L CA 0.000 54.996 54.840 0.260 0.000 0.813 228 L CB 0.000 42.194 42.059 0.225 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502