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 3mz1_1_D DATA FIRST_RESID 83 DATA SEQUENCE LPKGRLRVET ASAFANLVII PALPEFHKKY PDIQIDLGVS DRTIDYLAEN DATA SEQUENCE VDCAIRAGTL TDQSLIARRI TEXKFVACAS RDFLERHPVP QHPSDLEKNC DATA SEQUENCE YVVGYFLPKT GQQXPFHFRR GNEEIEVSGR YTXAANESTT YLAAARAGLG DATA SEQUENCE VIQAPLFXVR EDLRNGTXVP VLPDWQVEPX PIYLVYPPNR HLSSRLRVFA DATA SEQUENCE DWVVKVXAQS QN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 83 L C 0.000 176.913 176.870 0.072 0.000 1.165 83 L CA 0.000 54.912 54.840 0.120 0.000 0.813 83 L CB 0.000 42.127 42.059 0.113 0.000 0.961 84 P HA 0.522 nan 4.420 nan 0.000 0.269 84 P C -0.985 176.318 177.300 0.005 0.000 1.215 84 P CA -0.336 62.761 63.100 -0.005 0.000 0.780 84 P CB 0.733 32.394 31.700 -0.066 0.000 0.898 85 K N 0.228 120.625 120.400 -0.004 0.000 2.435 85 K HA 0.680 5.007 4.320 0.012 0.000 0.251 85 K C -0.417 176.179 176.600 -0.008 0.000 0.954 85 K CA -0.278 56.010 56.287 0.001 0.000 0.820 85 K CB 1.634 34.134 32.500 0.001 0.000 1.292 85 K HN 0.730 nan 8.250 nan 0.000 0.436 86 G N 1.631 110.429 108.800 -0.003 0.000 2.353 86 G HA2 -0.040 3.927 3.960 0.012 0.000 0.615 86 G HA3 -0.040 3.927 3.960 0.012 0.000 0.615 86 G C -1.791 173.098 174.900 -0.018 0.000 1.280 86 G CA -0.893 44.199 45.100 -0.013 0.000 1.000 86 G HN 0.676 nan 8.290 nan 0.000 0.516 87 R N -0.554 119.927 120.500 -0.032 0.000 2.407 87 R HA 0.749 5.097 4.340 0.012 0.000 0.303 87 R C -0.461 175.793 176.300 -0.077 0.000 0.981 87 R CA -0.748 55.324 56.100 -0.047 0.000 0.905 87 R CB 0.804 31.081 30.300 -0.039 0.000 1.099 87 R HN 0.507 nan 8.270 nan 0.000 0.459 88 L N 3.598 124.748 121.223 -0.121 0.000 2.329 88 L HA 0.516 4.864 4.340 0.012 0.000 0.279 88 L C -0.441 176.320 176.870 -0.182 0.000 1.014 88 L CA -1.075 53.657 54.840 -0.180 0.000 0.814 88 L CB 1.816 43.687 42.059 -0.313 0.000 1.257 88 L HN 0.514 nan 8.230 nan 0.000 0.424 89 R N 2.890 123.306 120.500 -0.141 0.000 2.246 89 R HA 0.568 4.915 4.340 0.012 0.000 0.332 89 R C -1.728 174.507 176.300 -0.108 0.000 0.974 89 R CA -0.332 55.704 56.100 -0.106 0.000 0.837 89 R CB 1.031 31.294 30.300 -0.061 0.000 1.145 89 R HN 0.317 nan 8.270 nan 0.000 0.467 90 V N 4.419 124.265 119.914 -0.114 0.000 2.495 90 V HA 0.486 4.613 4.120 0.012 0.000 0.298 90 V C -0.413 175.689 176.094 0.013 0.000 1.031 90 V CA -0.828 61.431 62.300 -0.069 0.000 0.871 90 V CB 1.870 33.596 31.823 -0.162 0.000 0.988 90 V HN 0.698 nan 8.190 nan 0.000 0.432 91 E N 1.946 122.183 120.200 0.060 0.000 2.183 91 E HA 0.749 5.107 4.350 0.012 0.000 0.271 91 E C -0.424 176.255 176.600 0.131 0.000 0.919 91 E CA -0.191 56.260 56.400 0.085 0.000 0.781 91 E CB 2.439 32.188 29.700 0.081 0.000 1.140 91 E HN 0.753 nan 8.360 nan 0.000 0.402 92 T N -0.275 114.365 114.554 0.143 0.000 2.711 92 T HA 0.615 4.972 4.350 0.012 0.000 0.302 92 T C -1.411 173.384 174.700 0.159 0.000 1.373 92 T CA -0.312 61.910 62.100 0.203 0.000 1.000 92 T CB 1.187 70.216 68.868 0.269 0.000 1.483 92 T HN 0.435 nan 8.240 nan 0.000 0.499 93 A N 1.037 123.952 122.820 0.158 0.000 2.371 93 A HA 0.527 4.855 4.320 0.012 0.000 0.257 93 A C 1.635 179.226 177.584 0.012 0.000 1.089 93 A CA 0.468 52.503 52.037 -0.002 0.000 0.794 93 A CB 0.138 18.999 19.000 -0.231 0.000 1.029 93 A HN 1.281 nan 8.150 nan 0.000 0.488 94 S N 1.901 117.601 115.700 0.001 0.000 2.399 94 S HA -0.125 4.353 4.470 0.012 0.000 0.231 94 S C 1.924 176.547 174.600 0.038 0.000 1.022 94 S CA 1.363 59.582 58.200 0.033 0.000 0.983 94 S CB -0.726 62.487 63.200 0.022 0.000 0.803 94 S HN 1.341 nan 8.310 nan 0.000 0.480 95 A N 1.552 124.352 122.820 -0.033 0.000 1.883 95 A HA 0.031 4.358 4.320 0.012 0.000 0.217 95 A C 1.929 179.624 177.584 0.184 0.000 1.186 95 A CA 1.650 53.689 52.037 0.004 0.000 0.624 95 A CB -1.067 17.870 19.000 -0.106 0.000 0.822 95 A HN 0.516 nan 8.150 nan 0.000 0.444 96 F N 0.028 120.076 119.950 0.163 0.000 2.146 96 F HA -0.005 4.530 4.527 0.013 0.000 0.298 96 F C 2.834 178.689 175.800 0.092 0.000 1.096 96 F CA 0.257 58.320 58.000 0.106 0.000 1.275 96 F CB -1.237 37.791 39.000 0.046 0.000 1.008 96 F HN 0.274 nan 8.300 nan 0.000 0.480 97 A N 0.543 123.532 122.820 0.282 0.000 1.845 97 A HA -0.239 4.089 4.320 0.012 0.000 0.215 97 A C 2.074 179.759 177.584 0.168 0.000 1.195 97 A CA 2.164 54.321 52.037 0.200 0.000 0.616 97 A CB -1.235 17.856 19.000 0.152 0.000 0.832 97 A HN 0.491 nan 8.150 nan 0.000 0.443 98 N N -0.490 118.297 118.700 0.145 0.000 2.216 98 N HA 0.004 4.752 4.740 0.012 0.000 0.183 98 N C 1.531 177.120 175.510 0.132 0.000 1.017 98 N CA 1.249 54.370 53.050 0.118 0.000 0.861 98 N CB -0.155 38.383 38.487 0.086 0.000 0.986 98 N HN 0.412 nan 8.380 nan 0.000 0.428 99 L N -0.236 121.093 121.223 0.176 0.000 2.416 99 L HA 0.113 4.461 4.340 0.012 0.000 0.216 99 L C 1.354 178.336 176.870 0.186 0.000 1.098 99 L CA 0.268 55.222 54.840 0.191 0.000 0.840 99 L CB 0.342 42.562 42.059 0.268 0.000 0.981 99 L HN 0.045 nan 8.230 nan 0.000 0.462 100 V N -1.328 118.694 119.914 0.179 0.000 3.054 100 V HA 0.068 4.196 4.120 0.012 0.000 0.227 100 V C 1.905 178.041 176.094 0.070 0.000 1.252 100 V CA 0.178 62.531 62.300 0.089 0.000 1.279 100 V CB 0.475 32.300 31.823 0.004 0.000 1.118 100 V HN 0.072 nan 8.190 nan 0.000 0.504 101 I N 0.373 121.008 120.570 0.108 0.000 2.233 101 I HA -0.167 4.010 4.170 0.012 0.000 0.243 101 I C 2.314 178.586 176.117 0.258 0.000 1.093 101 I CA 1.875 63.273 61.300 0.163 0.000 1.380 101 I CB -0.174 37.945 38.000 0.198 0.000 1.067 101 I HN 0.223 nan 8.210 nan 0.000 0.413 102 I N 0.829 121.520 120.570 0.201 0.000 2.179 102 I HA -0.176 4.002 4.170 0.012 0.000 0.242 102 I C -0.443 175.778 176.117 0.174 0.000 1.088 102 I CA 1.456 62.864 61.300 0.181 0.000 1.357 102 I CB -1.467 36.613 38.000 0.133 0.000 1.051 102 I HN 0.144 nan 8.210 nan 0.000 0.409 103 P HA -0.146 nan 4.420 nan 0.000 0.219 103 P C 0.990 178.394 177.300 0.174 0.000 1.146 103 P CA 1.407 64.588 63.100 0.136 0.000 0.808 103 P CB 0.030 31.796 31.700 0.110 0.000 0.779 104 A N -1.740 121.225 122.820 0.242 0.000 2.267 104 A HA 0.077 4.404 4.320 0.012 0.000 0.213 104 A C 1.801 179.704 177.584 0.530 0.000 1.192 104 A CA 0.116 52.364 52.037 0.351 0.000 0.851 104 A CB -1.055 18.124 19.000 0.298 0.000 0.881 104 A HN 0.058 nan 8.150 nan 0.000 0.494 105 L N 0.563 122.030 121.223 0.407 0.000 2.131 105 L HA -0.010 4.338 4.340 0.012 0.000 0.210 105 L C -0.899 176.081 176.870 0.184 0.000 1.092 105 L CA 1.914 56.911 54.840 0.261 0.000 0.759 105 L CB -1.013 41.167 42.059 0.201 0.000 0.903 105 L HN 0.148 nan 8.230 nan 0.000 0.435 106 P HA -0.231 nan 4.420 nan 0.000 0.216 106 P C 1.466 178.855 177.300 0.148 0.000 1.150 106 P CA 1.468 64.666 63.100 0.163 0.000 0.843 106 P CB -0.004 31.775 31.700 0.131 0.000 0.787 107 E N -1.176 119.128 120.200 0.174 0.000 2.077 107 E HA -0.226 4.132 4.350 0.012 0.000 0.193 107 E C 1.832 178.447 176.600 0.025 0.000 0.989 107 E CA 0.936 57.427 56.400 0.151 0.000 0.800 107 E CB -0.633 29.248 29.700 0.302 0.000 0.746 107 E HN 0.151 nan 8.360 nan 0.000 0.452 108 F N 1.181 120.950 119.950 -0.302 0.000 2.113 108 F HA -0.164 4.370 4.527 0.013 0.000 0.297 108 F C 2.391 178.068 175.800 -0.206 0.000 1.103 108 F CA 2.155 59.779 58.000 -0.626 0.000 1.248 108 F CB -0.645 37.516 39.000 -1.399 0.000 0.999 108 F HN 0.178 nan 8.300 nan 0.000 0.475 109 H N 0.407 119.385 119.070 -0.153 0.000 2.387 109 H HA -0.163 4.401 4.556 0.013 0.000 0.299 109 H C 2.323 177.527 175.328 -0.207 0.000 1.099 109 H CA 2.284 58.242 56.048 -0.149 0.000 1.315 109 H CB -0.327 29.424 29.762 -0.019 0.000 1.380 109 H HN 0.306 nan 8.280 nan 0.000 0.513 110 K N 0.291 120.523 120.400 -0.280 0.000 2.097 110 K HA -0.127 4.200 4.320 0.012 0.000 0.206 110 K C 1.892 178.248 176.600 -0.408 0.000 1.049 110 K CA 1.536 57.631 56.287 -0.321 0.000 0.933 110 K CB 0.116 32.521 32.500 -0.159 0.000 0.717 110 K HN 0.359 nan 8.250 nan 0.000 0.442 111 K N -0.638 119.456 120.400 -0.511 0.000 2.076 111 K HA -0.100 4.227 4.320 0.012 0.000 0.204 111 K C 0.184 176.171 176.600 -1.021 0.000 1.051 111 K CA 1.028 56.848 56.287 -0.779 0.000 0.949 111 K CB 0.104 32.043 32.500 -0.935 0.000 0.726 111 K HN 0.134 nan 8.250 nan 0.000 0.443 112 Y N 0.380 120.326 120.300 -0.589 0.000 2.837 112 Y HA 0.256 4.814 4.550 0.012 0.000 0.356 112 Y C -2.129 173.533 175.900 -0.395 0.000 1.035 112 Y CA -2.553 55.246 58.100 -0.502 0.000 1.165 112 Y CB 1.092 39.154 38.460 -0.664 0.000 1.147 112 Y HN -0.000 nan 8.280 nan 0.000 0.628 113 P HA -0.107 nan 4.420 nan 0.000 0.223 113 P C 0.419 177.702 177.300 -0.029 0.000 1.144 113 P CA 1.531 64.444 63.100 -0.312 0.000 0.783 113 P CB 0.435 31.961 31.700 -0.291 0.000 0.771 114 D N -1.312 119.085 120.400 -0.004 0.000 2.402 114 D HA 0.174 4.821 4.640 0.012 0.000 0.216 114 D C 0.490 176.819 176.300 0.049 0.000 1.128 114 D CA 0.044 54.063 54.000 0.032 0.000 0.833 114 D CB 0.496 41.301 40.800 0.008 0.000 0.971 114 D HN 0.242 nan 8.370 nan 0.000 0.503 115 I N 1.499 122.116 120.570 0.078 0.000 2.331 115 I HA 0.131 4.308 4.170 0.012 0.000 0.292 115 I C 0.336 176.522 176.117 0.115 0.000 0.998 115 I CA -0.446 60.911 61.300 0.095 0.000 1.267 115 I CB 1.212 39.306 38.000 0.157 0.000 1.386 115 I HN -0.403 nan 8.210 nan 0.000 0.476 116 Q N 5.988 125.816 119.800 0.047 0.000 2.256 116 Q HA 0.535 4.882 4.340 0.012 0.000 0.257 116 Q C -0.942 175.037 176.000 -0.034 0.000 0.936 116 Q CA -0.764 55.049 55.803 0.016 0.000 0.903 116 Q CB 2.706 31.441 28.738 -0.005 0.000 1.263 116 Q HN 0.446 nan 8.270 nan 0.000 0.440 117 I N 2.506 123.044 120.570 -0.053 0.000 2.362 117 I HA 0.215 4.392 4.170 0.012 0.000 0.289 117 I C -0.678 175.383 176.117 -0.093 0.000 0.994 117 I CA -0.703 60.516 61.300 -0.136 0.000 1.158 117 I CB 1.457 39.351 38.000 -0.177 0.000 1.315 117 I HN 0.473 nan 8.210 nan 0.000 0.451 118 D N 6.316 126.657 120.400 -0.099 0.000 2.411 118 D HA 0.228 4.875 4.640 0.012 0.000 0.225 118 D C -0.216 176.048 176.300 -0.060 0.000 1.156 118 D CA -0.218 53.746 54.000 -0.061 0.000 0.874 118 D CB 1.318 42.088 40.800 -0.049 0.000 1.034 118 D HN 0.184 nan 8.370 nan 0.000 0.502 119 L N 2.834 124.038 121.223 -0.032 0.000 2.270 119 L HA 0.468 4.815 4.340 0.012 0.000 0.286 119 L C 0.426 177.308 176.870 0.020 0.000 1.059 119 L CA -0.421 54.417 54.840 -0.003 0.000 0.839 119 L CB 0.904 42.980 42.059 0.028 0.000 1.221 119 L HN 0.256 nan 8.230 nan 0.000 0.431 120 G N 4.473 113.288 108.800 0.024 0.000 2.377 120 G HA2 0.548 4.515 3.960 0.012 0.000 0.299 120 G HA3 0.548 4.515 3.960 0.012 0.000 0.299 120 G C -0.843 174.090 174.900 0.055 0.000 1.150 120 G CA -0.247 44.874 45.100 0.035 0.000 0.847 120 G HN 0.734 nan 8.290 nan 0.000 0.501 121 V N 0.106 120.050 119.914 0.050 0.000 2.628 121 V HA 0.954 5.082 4.120 0.012 0.000 0.306 121 V C -0.100 176.019 176.094 0.041 0.000 1.045 121 V CA -0.422 61.910 62.300 0.054 0.000 0.905 121 V CB 1.142 32.995 31.823 0.050 0.000 0.997 121 V HN 1.456 nan 8.190 nan 0.000 0.436 122 S N 0.894 116.620 115.700 0.043 0.000 2.586 122 S HA 0.452 4.930 4.470 0.012 0.000 0.277 122 S C -0.866 173.749 174.600 0.026 0.000 1.131 122 S CA -0.508 57.707 58.200 0.024 0.000 0.848 122 S CB 1.630 64.852 63.200 0.036 0.000 1.091 122 S HN 0.700 nan 8.310 nan 0.000 0.453 123 D N 0.790 121.190 120.400 -0.001 0.000 2.388 123 D HA 0.211 4.858 4.640 0.012 0.000 0.221 123 D C 0.842 177.157 176.300 0.026 0.000 1.133 123 D CA -0.364 53.647 54.000 0.017 0.000 0.831 123 D CB 0.258 41.072 40.800 0.024 0.000 0.962 123 D HN 0.606 nan 8.370 nan 0.000 0.502 124 R N 0.150 120.662 120.500 0.020 0.000 2.784 124 R HA 0.209 4.556 4.340 0.012 0.000 0.266 124 R C 0.405 176.746 176.300 0.068 0.000 1.044 124 R CA -0.259 55.852 56.100 0.018 0.000 1.151 124 R CB -0.344 29.956 30.300 0.000 0.000 1.037 124 R HN -0.044 nan 8.270 nan 0.000 0.478 125 T N -0.853 113.736 114.554 0.060 0.000 2.856 125 T HA 0.045 4.403 4.350 0.012 0.000 0.306 125 T C 1.356 176.124 174.700 0.114 0.000 1.062 125 T CA -0.540 61.608 62.100 0.079 0.000 1.083 125 T CB 0.625 69.525 68.868 0.055 0.000 0.984 125 T HN 0.712 nan 8.240 nan 0.000 0.542 126 I N 0.975 121.602 120.570 0.095 0.000 2.361 126 I HA -0.179 3.999 4.170 0.012 0.000 0.251 126 I C 1.828 177.979 176.117 0.057 0.000 1.133 126 I CA 1.942 63.293 61.300 0.085 0.000 1.413 126 I CB -0.275 37.768 38.000 0.071 0.000 1.073 126 I HN 0.877 nan 8.210 nan 0.000 0.424 127 D N -0.513 119.923 120.400 0.060 0.000 2.312 127 D HA -0.234 4.414 4.640 0.012 0.000 0.211 127 D C 0.727 177.085 176.300 0.098 0.000 0.964 127 D CA 0.559 54.586 54.000 0.045 0.000 0.877 127 D CB -0.546 40.278 40.800 0.040 0.000 0.924 127 D HN 0.410 nan 8.370 nan 0.000 0.515 128 Y N 0.185 120.485 120.300 0.001 0.000 2.308 128 Y HA 0.448 5.005 4.550 0.012 0.000 0.329 128 Y C -1.008 174.901 175.900 0.015 0.000 1.111 128 Y CA -1.376 56.728 58.100 0.006 0.000 1.179 128 Y CB 0.945 39.411 38.460 0.010 0.000 1.201 128 Y HN -0.149 nan 8.280 nan 0.000 0.483 129 L N 5.999 126.844 121.223 -0.630 0.000 2.471 129 L HA 0.585 4.933 4.340 0.012 0.000 0.263 129 L C -0.317 176.129 176.870 -0.707 0.000 0.985 129 L CA -0.660 53.891 54.840 -0.482 0.000 0.868 129 L CB 0.623 42.556 42.059 -0.210 0.000 1.203 129 L HN 0.840 nan 8.230 nan 0.000 0.429 130 A N 2.824 125.234 122.820 -0.683 0.000 2.448 130 A HA 0.190 4.517 4.320 0.012 0.000 0.239 130 A C 0.475 177.950 177.584 -0.182 0.000 1.080 130 A CA -0.143 51.661 52.037 -0.389 0.000 0.779 130 A CB 0.076 19.058 19.000 -0.029 0.000 1.026 130 A HN 0.705 nan 8.150 nan 0.000 0.499 131 E N 0.704 120.851 120.200 -0.088 0.000 2.529 131 E HA -0.052 4.306 4.350 0.012 0.000 0.259 131 E C -0.039 176.539 176.600 -0.036 0.000 0.966 131 E CA 0.736 57.107 56.400 -0.048 0.000 0.937 131 E CB -0.017 29.675 29.700 -0.013 0.000 0.923 131 E HN 0.665 nan 8.360 nan 0.000 0.468 132 N N 1.191 119.871 118.700 -0.034 0.000 2.965 132 N HA -0.180 4.567 4.740 0.012 0.000 0.232 132 N C -0.786 174.706 175.510 -0.031 0.000 0.913 132 N CA 0.859 53.893 53.050 -0.026 0.000 0.981 132 N CB -1.232 37.244 38.487 -0.019 0.000 1.077 132 N HN 0.218 nan 8.380 nan 0.000 0.589 133 V N 2.409 122.300 119.914 -0.039 0.000 2.470 133 V HA 0.052 4.180 4.120 0.012 0.000 0.276 133 V C 1.361 177.443 176.094 -0.020 0.000 1.040 133 V CA 0.172 62.453 62.300 -0.033 0.000 1.008 133 V CB 1.328 33.128 31.823 -0.038 0.000 0.990 133 V HN 0.103 nan 8.190 nan 0.000 0.477 134 D N 2.763 123.148 120.400 -0.024 0.000 2.183 134 D HA 0.039 4.687 4.640 0.012 0.000 0.205 134 D C 0.599 176.922 176.300 0.039 0.000 0.962 134 D CA 1.222 55.214 54.000 -0.014 0.000 0.849 134 D CB 0.496 41.257 40.800 -0.064 0.000 0.978 134 D HN 0.756 nan 8.370 nan 0.000 0.488 135 C N -1.475 117.853 119.300 0.047 0.000 3.306 135 C HA 0.857 5.324 4.460 0.012 0.000 0.335 135 C C -1.417 173.644 174.990 0.118 0.000 1.382 135 C CA -1.090 58.007 59.018 0.132 0.000 1.254 135 C CB 1.450 29.295 27.740 0.176 0.000 1.555 135 C HN 0.198 nan 8.230 nan 0.000 0.463 136 A N 0.953 123.862 122.820 0.150 0.000 2.449 136 A HA 0.870 5.197 4.320 0.012 0.000 0.302 136 A C -1.259 176.423 177.584 0.162 0.000 1.048 136 A CA -0.538 51.584 52.037 0.141 0.000 0.708 136 A CB 0.997 20.064 19.000 0.112 0.000 1.274 136 A HN 1.019 nan 8.150 nan 0.000 0.410 137 I N 2.606 123.278 120.570 0.171 0.000 2.328 137 I HA 0.474 4.652 4.170 0.012 0.000 0.287 137 I C -0.040 176.216 176.117 0.231 0.000 1.012 137 I CA -0.280 61.106 61.300 0.143 0.000 1.195 137 I CB 1.008 39.051 38.000 0.072 0.000 1.350 137 I HN 0.545 nan 8.210 nan 0.000 0.464 138 R N 4.497 125.133 120.500 0.228 0.000 2.698 138 R HA 0.794 5.142 4.340 0.012 0.000 0.275 138 R C -1.110 175.377 176.300 0.312 0.000 1.001 138 R CA -1.001 55.276 56.100 0.295 0.000 0.896 138 R CB 2.389 32.814 30.300 0.208 0.000 1.218 138 R HN 0.607 nan 8.270 nan 0.000 0.462 139 A N 0.470 123.498 122.820 0.346 0.000 2.306 139 A HA 0.884 5.212 4.320 0.012 0.000 0.330 139 A C 0.085 177.803 177.584 0.224 0.000 1.146 139 A CA 0.064 52.276 52.037 0.291 0.000 0.827 139 A CB 1.368 20.576 19.000 0.346 0.000 1.178 139 A HN 0.901 nan 8.150 nan 0.000 0.490 140 G N -0.399 108.533 108.800 0.219 0.000 2.392 140 G HA2 0.329 4.296 3.960 0.012 0.000 0.677 140 G HA3 0.329 4.296 3.960 0.012 0.000 0.677 140 G C -0.413 174.605 174.900 0.196 0.000 1.334 140 G CA -0.418 44.778 45.100 0.159 0.000 0.961 140 G HN 1.086 nan 8.290 nan 0.000 0.616 141 T N 0.955 115.577 114.554 0.114 0.000 2.916 141 T HA 0.377 4.735 4.350 0.012 0.000 0.303 141 T C 1.033 175.738 174.700 0.009 0.000 1.025 141 T CA 0.142 62.294 62.100 0.087 0.000 1.142 141 T CB 0.623 69.511 68.868 0.033 0.000 0.947 141 T HN 0.538 nan 8.240 nan 0.000 0.544 142 L N 3.671 124.835 121.223 -0.098 0.000 2.360 142 L HA 0.179 4.527 4.340 0.012 0.000 0.276 142 L C 1.758 178.561 176.870 -0.111 0.000 1.121 142 L CA -0.202 54.518 54.840 -0.200 0.000 0.845 142 L CB 0.999 42.794 42.059 -0.439 0.000 1.143 142 L HN 0.928 nan 8.230 nan 0.000 0.452 143 T N -1.803 112.706 114.554 -0.076 0.000 3.033 143 T HA -0.000 4.357 4.350 0.012 0.000 0.248 143 T C 0.623 175.291 174.700 -0.054 0.000 1.040 143 T CA -0.221 61.850 62.100 -0.049 0.000 1.133 143 T CB 0.047 68.903 68.868 -0.020 0.000 0.895 143 T HN 0.404 nan 8.240 nan 0.000 0.465 144 D N 2.390 122.753 120.400 -0.061 0.000 2.402 144 D HA 0.100 4.747 4.640 0.012 0.000 0.235 144 D C 1.102 177.348 176.300 -0.090 0.000 1.226 144 D CA -0.177 53.787 54.000 -0.060 0.000 0.918 144 D CB 0.732 41.503 40.800 -0.047 0.000 1.043 144 D HN 0.271 nan 8.370 nan 0.000 0.506 145 Q N 1.640 121.393 119.800 -0.078 0.000 2.500 145 Q HA -0.091 4.257 4.340 0.012 0.000 0.213 145 Q C 1.561 177.507 176.000 -0.090 0.000 0.974 145 Q CA 0.584 56.335 55.803 -0.088 0.000 0.918 145 Q CB 0.018 28.718 28.738 -0.065 0.000 0.980 145 Q HN 0.509 nan 8.270 nan 0.000 0.505 146 S N -0.480 115.171 115.700 -0.081 0.000 2.486 146 S HA 0.088 4.565 4.470 0.012 0.000 0.220 146 S C 1.060 175.598 174.600 -0.103 0.000 1.011 146 S CA -0.303 57.849 58.200 -0.079 0.000 0.921 146 S CB -0.116 63.049 63.200 -0.057 0.000 0.785 146 S HN 0.163 nan 8.310 nan 0.000 0.517 147 L N 2.177 123.328 121.223 -0.120 0.000 2.467 147 L HA 0.248 4.596 4.340 0.012 0.000 0.270 147 L C 0.114 176.845 176.870 -0.232 0.000 1.205 147 L CA -0.649 54.096 54.840 -0.159 0.000 0.828 147 L CB 0.148 42.118 42.059 -0.148 0.000 1.101 147 L HN 0.217 nan 8.230 nan 0.000 0.479 148 I N 1.862 122.210 120.570 -0.370 0.000 2.395 148 I HA 0.397 4.575 4.170 0.012 0.000 0.289 148 I C 0.413 176.225 176.117 -0.509 0.000 1.023 148 I CA -0.099 60.907 61.300 -0.490 0.000 1.350 148 I CB 0.785 38.321 38.000 -0.774 0.000 1.409 148 I HN 0.586 nan 8.210 nan 0.000 0.507 149 A N 7.694 130.346 122.820 -0.280 0.000 2.374 149 A HA 0.764 5.091 4.320 0.012 0.000 0.305 149 A C -0.300 177.309 177.584 0.042 0.000 1.053 149 A CA -0.812 51.146 52.037 -0.131 0.000 0.726 149 A CB 1.411 20.275 19.000 -0.227 0.000 1.229 149 A HN 0.683 nan 8.150 nan 0.000 0.431 150 R N 1.796 122.387 120.500 0.151 0.000 2.343 150 R HA 0.356 4.704 4.340 0.012 0.000 0.320 150 R C -0.390 175.999 176.300 0.147 0.000 0.956 150 R CA -0.670 55.514 56.100 0.140 0.000 0.836 150 R CB 2.027 32.393 30.300 0.110 0.000 1.151 150 R HN 0.743 nan 8.270 nan 0.000 0.450 151 R N 3.871 124.401 120.500 0.052 0.000 2.296 151 R HA 0.114 4.461 4.340 0.012 0.000 0.323 151 R C 0.863 177.032 176.300 -0.217 0.000 1.067 151 R CA 0.100 56.044 56.100 -0.262 0.000 0.946 151 R CB 0.489 30.637 30.300 -0.253 0.000 0.991 151 R HN 0.673 nan 8.270 nan 0.000 0.448 152 I N 1.553 121.955 120.570 -0.279 0.000 2.339 152 I HA -0.038 4.140 4.170 0.012 0.000 0.245 152 I C 1.113 177.090 176.117 -0.234 0.000 1.096 152 I CA 0.833 61.993 61.300 -0.234 0.000 1.408 152 I CB 0.196 38.035 38.000 -0.268 0.000 1.092 152 I HN 0.601 nan 8.210 nan 0.000 0.423 153 T N -1.347 113.048 114.554 -0.266 0.000 2.652 153 T HA 0.154 4.511 4.350 0.012 0.000 0.303 153 T C -1.527 173.049 174.700 -0.207 0.000 1.738 153 T CA -0.770 61.201 62.100 -0.215 0.000 0.969 153 T CB 1.060 69.800 68.868 -0.213 0.000 1.778 153 T HN -0.073 nan 8.240 nan 0.000 0.494 157 F N 0.538 120.492 119.950 0.008 0.000 2.577 157 F HA 0.631 5.165 4.527 0.011 0.000 0.318 157 F C -0.585 175.204 175.800 -0.017 0.000 1.065 157 F CA -0.914 57.075 58.000 -0.018 0.000 0.929 157 F CB 2.139 41.097 39.000 -0.070 0.000 1.237 157 F HN 0.115 nan 8.300 nan 0.000 0.468 158 V N 2.482 122.485 119.914 0.149 0.000 2.577 158 V HA 0.815 4.942 4.120 0.012 0.000 0.303 158 V C -0.846 175.294 176.094 0.078 0.000 1.042 158 V CA -0.664 61.695 62.300 0.098 0.000 0.872 158 V CB 1.394 33.248 31.823 0.052 0.000 0.998 158 V HN 0.920 nan 8.190 nan 0.000 0.423 159 A N 6.466 129.345 122.820 0.097 0.000 2.454 159 A HA 0.694 5.021 4.320 0.012 0.000 0.260 159 A C 0.255 177.885 177.584 0.076 0.000 1.106 159 A CA 0.438 52.529 52.037 0.090 0.000 0.780 159 A CB -0.547 18.610 19.000 0.261 0.000 1.044 159 A HN 1.977 nan 8.150 nan 0.000 0.498 160 C N -0.051 119.267 119.300 0.030 0.000 3.320 160 C HA 1.004 5.472 4.460 0.012 0.000 0.335 160 C C -0.150 174.834 174.990 -0.011 0.000 1.430 160 C CA -0.133 58.900 59.018 0.025 0.000 1.271 160 C CB 1.026 28.771 27.740 0.009 0.000 1.609 160 C HN 2.059 nan 8.230 nan 0.000 0.457 161 A N 0.612 123.441 122.820 0.014 0.000 2.602 161 A HA 0.926 5.254 4.320 0.012 0.000 0.290 161 A C -0.242 177.376 177.584 0.056 0.000 1.114 161 A CA 0.365 52.395 52.037 -0.013 0.000 0.683 161 A CB 0.754 19.772 19.000 0.030 0.000 1.281 161 A HN 2.528 nan 8.150 nan 0.000 0.416 162 S N -0.175 115.568 115.700 0.072 0.000 2.593 162 S HA 0.278 4.756 4.470 0.012 0.000 0.269 162 S C 1.080 175.770 174.600 0.149 0.000 1.334 162 S CA 0.388 58.644 58.200 0.093 0.000 1.015 162 S CB 0.852 64.105 63.200 0.089 0.000 0.912 162 S HN 0.941 nan 8.310 nan 0.000 0.541 163 R N 0.768 121.330 120.500 0.103 0.000 2.091 163 R HA -0.173 4.175 4.340 0.012 0.000 0.238 163 R C 1.720 178.088 176.300 0.114 0.000 1.136 163 R CA 2.145 58.304 56.100 0.098 0.000 0.959 163 R CB -0.718 29.620 30.300 0.063 0.000 0.856 163 R HN 0.916 nan 8.270 nan 0.000 0.437 164 D N -0.637 119.834 120.400 0.118 0.000 2.117 164 D HA -0.212 4.435 4.640 0.012 0.000 0.197 164 D C 1.652 178.055 176.300 0.171 0.000 0.987 164 D CA 1.168 55.237 54.000 0.115 0.000 0.829 164 D CB -0.161 40.701 40.800 0.103 0.000 0.961 164 D HN 0.287 nan 8.370 nan 0.000 0.460 165 F N 0.706 120.730 119.950 0.123 0.000 2.095 165 F HA -0.093 4.439 4.527 0.009 0.000 0.298 165 F C 1.838 177.809 175.800 0.285 0.000 1.104 165 F CA 1.353 59.485 58.000 0.220 0.000 1.232 165 F CB -0.226 38.832 39.000 0.096 0.000 0.987 165 F HN -0.001 nan 8.300 nan 0.000 0.475 166 L N -0.121 121.232 121.223 0.217 0.000 2.291 166 L HA -0.124 4.224 4.340 0.012 0.000 0.214 166 L C 2.106 178.978 176.870 0.003 0.000 1.120 166 L CA 1.083 55.984 54.840 0.103 0.000 0.799 166 L CB -0.620 41.548 42.059 0.181 0.000 0.925 166 L HN 0.209 nan 8.230 nan 0.000 0.446 167 E N -0.073 120.130 120.200 0.005 0.000 2.285 167 E HA -0.094 4.264 4.350 0.012 0.000 0.194 167 E C 1.812 178.351 176.600 -0.101 0.000 0.997 167 E CA 0.474 56.857 56.400 -0.028 0.000 0.845 167 E CB 0.225 29.922 29.700 -0.006 0.000 0.782 167 E HN 0.423 nan 8.360 nan 0.000 0.491 168 R N -0.455 119.938 120.500 -0.179 0.000 2.365 168 R HA 0.164 4.511 4.340 0.012 0.000 0.223 168 R C -0.167 175.710 176.300 -0.706 0.000 0.899 168 R CA 0.131 55.998 56.100 -0.388 0.000 1.059 168 R CB 0.491 30.542 30.300 -0.415 0.000 1.086 168 R HN 0.129 nan 8.270 nan 0.000 0.522 169 H N -1.016 117.842 119.070 -0.352 0.000 2.928 169 H HA 0.321 4.883 4.556 0.010 0.000 0.371 169 H C -2.633 172.563 175.328 -0.219 0.000 1.186 169 H CA -2.299 53.537 56.048 -0.354 0.000 1.134 169 H CB 1.212 30.555 29.762 -0.697 0.000 1.824 169 H HN -0.205 nan 8.280 nan 0.000 0.554 170 P HA 0.027 nan 4.420 nan 0.000 0.267 170 P C -0.526 176.796 177.300 0.036 0.000 1.205 170 P CA -0.226 62.875 63.100 0.002 0.000 0.765 170 P CB 0.483 32.183 31.700 0.001 0.000 0.828 171 V N 6.712 126.650 119.914 0.040 0.000 2.529 171 V HA 0.103 4.230 4.120 0.012 0.000 0.292 171 V C -1.765 174.370 176.094 0.068 0.000 1.028 171 V CA -1.126 61.218 62.300 0.072 0.000 1.074 171 V CB -0.018 31.841 31.823 0.061 0.000 0.958 171 V HN 0.580 nan 8.190 nan 0.000 0.481 172 P HA 0.197 nan 4.420 nan 0.000 0.271 172 P C 0.008 177.330 177.300 0.036 0.000 1.216 172 P CA -0.199 62.929 63.100 0.048 0.000 0.771 172 P CB 0.674 32.397 31.700 0.037 0.000 0.864 173 Q N 0.406 120.230 119.800 0.041 0.000 2.350 173 Q HA 0.087 4.435 4.340 0.012 0.000 0.225 173 Q C 0.136 176.205 176.000 0.114 0.000 0.878 173 Q CA 0.840 56.688 55.803 0.076 0.000 0.935 173 Q CB 0.538 29.323 28.738 0.080 0.000 1.099 173 Q HN 0.638 nan 8.270 nan 0.000 0.527 174 H N -0.710 118.296 119.070 -0.106 0.000 3.046 174 H HA 0.168 4.731 4.556 0.012 0.000 0.363 174 H C -2.289 172.760 175.328 -0.466 0.000 1.203 174 H CA -1.554 54.349 56.048 -0.242 0.000 1.169 174 H CB 2.667 32.368 29.762 -0.102 0.000 1.851 174 H HN -0.315 nan 8.280 nan 0.000 0.546 175 P HA -0.148 nan 4.420 nan 0.000 0.217 175 P C 1.294 178.403 177.300 -0.318 0.000 1.151 175 P CA 1.697 64.212 63.100 -0.975 0.000 0.849 175 P CB 0.237 31.089 31.700 -1.413 0.000 0.787 176 S N -0.860 114.846 115.700 0.010 0.000 2.469 176 S HA -0.141 4.336 4.470 0.012 0.000 0.238 176 S C 1.369 175.973 174.600 0.007 0.000 0.998 176 S CA 1.055 59.292 58.200 0.062 0.000 0.957 176 S CB -0.989 62.266 63.200 0.092 0.000 0.764 176 S HN 0.252 nan 8.310 nan 0.000 0.514 177 D N 1.583 121.985 120.400 0.004 0.000 2.263 177 D HA -0.023 4.624 4.640 0.012 0.000 0.208 177 D C 1.443 177.733 176.300 -0.016 0.000 0.971 177 D CA 0.641 54.634 54.000 -0.013 0.000 0.867 177 D CB -0.170 40.629 40.800 -0.002 0.000 0.929 177 D HN 0.390 nan 8.370 nan 0.000 0.492 178 L N 0.556 121.769 121.223 -0.018 0.000 2.552 178 L HA -0.014 4.333 4.340 0.012 0.000 0.227 178 L C 2.038 178.904 176.870 -0.007 0.000 1.146 178 L CA 0.478 55.326 54.840 0.013 0.000 0.858 178 L CB -0.159 41.936 42.059 0.061 0.000 0.969 178 L HN -0.041 nan 8.230 nan 0.000 0.451 179 E N 0.533 120.719 120.200 -0.022 0.000 2.112 179 E HA -0.132 4.225 4.350 0.012 0.000 0.190 179 E C 1.386 177.958 176.600 -0.045 0.000 0.979 179 E CA 0.941 57.324 56.400 -0.028 0.000 0.814 179 E CB 0.239 29.924 29.700 -0.025 0.000 0.762 179 E HN 0.438 nan 8.360 nan 0.000 0.460 180 K N -1.293 119.070 120.400 -0.062 0.000 2.611 180 K HA 0.122 4.449 4.320 0.012 0.000 0.209 180 K C 1.232 177.761 176.600 -0.118 0.000 1.658 180 K CA -0.018 56.215 56.287 -0.089 0.000 1.080 180 K CB 0.469 32.930 32.500 -0.065 0.000 1.430 180 K HN -0.109 nan 8.250 nan 0.000 0.596 181 N N 0.263 118.910 118.700 -0.088 0.000 2.325 181 N HA 0.037 4.785 4.740 0.012 0.000 0.182 181 N C -0.997 174.466 175.510 -0.078 0.000 1.088 181 N CA 0.310 53.314 53.050 -0.077 0.000 0.879 181 N CB 0.817 39.281 38.487 -0.040 0.000 0.983 181 N HN 0.076 nan 8.380 nan 0.000 0.471 182 C N 0.737 119.988 119.300 -0.082 0.000 2.931 182 C HA 0.387 4.855 4.460 0.012 0.000 0.370 182 C C -1.290 173.727 174.990 0.045 0.000 1.071 182 C CA -0.914 58.115 59.018 0.018 0.000 1.266 182 C CB -0.359 27.455 27.740 0.123 0.000 1.691 182 C HN 0.224 nan 8.230 nan 0.000 0.511 183 Y N 3.840 124.271 120.300 0.218 0.000 2.397 183 Y HA 0.452 5.007 4.550 0.009 0.000 0.335 183 Y C 0.958 176.843 175.900 -0.024 0.000 1.213 183 Y CA 0.365 58.523 58.100 0.096 0.000 1.391 183 Y CB 0.808 39.321 38.460 0.089 0.000 1.293 183 Y HN 0.662 nan 8.280 nan 0.000 0.557 184 V N 0.337 120.369 119.914 0.195 0.000 2.994 184 V HA 0.689 4.817 4.120 0.012 0.000 0.318 184 V C -0.552 175.601 176.094 0.098 0.000 1.085 184 V CA -1.244 61.126 62.300 0.116 0.000 0.998 184 V CB 1.539 33.406 31.823 0.074 0.000 1.063 184 V HN 0.412 nan 8.190 nan 0.000 0.447 185 V N 2.813 122.765 119.914 0.062 0.000 2.432 185 V HA 0.553 4.680 4.120 0.012 0.000 0.271 185 V C 1.272 177.501 176.094 0.224 0.000 1.046 185 V CA 0.638 62.987 62.300 0.080 0.000 0.945 185 V CB 0.467 32.250 31.823 -0.066 0.000 0.992 185 V HN 1.261 nan 8.190 nan 0.000 0.471 186 G N 3.380 112.198 108.800 0.029 0.000 2.606 186 G HA2 0.319 4.287 3.960 0.012 0.000 0.252 186 G HA3 0.319 4.287 3.960 0.012 0.000 0.252 186 G C -1.258 173.733 174.900 0.150 0.000 1.206 186 G CA -0.069 44.946 45.100 -0.142 0.000 0.861 186 G HN 0.663 nan 8.290 nan 0.000 0.561 187 Y N 1.241 121.515 120.300 -0.043 0.000 2.373 187 Y HA 0.576 5.132 4.550 0.011 0.000 0.336 187 Y C -0.743 175.121 175.900 -0.059 0.000 0.979 187 Y CA -1.369 56.669 58.100 -0.104 0.000 1.080 187 Y CB 1.408 39.699 38.460 -0.281 0.000 1.190 187 Y HN 0.635 nan 8.280 nan 0.000 0.446 188 F N 4.393 124.069 119.950 -0.457 0.000 2.664 188 F HA 0.807 5.341 4.527 0.011 0.000 0.329 188 F C -2.310 173.308 175.800 -0.304 0.000 1.090 188 F CA -1.448 56.383 58.000 -0.282 0.000 0.978 188 F CB 1.237 40.093 39.000 -0.239 0.000 1.378 188 F HN 0.152 nan 8.300 nan 0.000 0.495 189 L N 2.409 123.651 121.223 0.031 0.000 2.305 189 L HA 0.353 4.701 4.340 0.012 0.000 0.284 189 L C -1.868 175.088 176.870 0.143 0.000 1.013 189 L CA -1.774 53.035 54.840 -0.053 0.000 0.819 189 L CB 1.473 43.530 42.059 -0.003 0.000 1.227 189 L HN 0.481 nan 8.230 nan 0.000 0.417 190 P HA -0.206 nan 4.420 nan 0.000 0.215 190 P C 1.476 178.837 177.300 0.102 0.000 1.163 190 P CA 1.306 64.495 63.100 0.149 0.000 0.894 190 P CB 0.379 32.083 31.700 0.007 0.000 0.791 191 K N -0.733 119.687 120.400 0.032 0.000 1.991 191 K HA -0.113 4.214 4.320 0.012 0.000 0.212 191 K C 2.036 178.648 176.600 0.021 0.000 1.049 191 K CA 2.451 58.745 56.287 0.012 0.000 0.932 191 K CB -1.371 31.119 32.500 -0.016 0.000 0.717 191 K HN 0.301 nan 8.250 nan 0.000 0.441 192 T N -3.042 111.528 114.554 0.028 0.000 3.057 192 T HA 0.166 4.524 4.350 0.012 0.000 0.254 192 T C 1.159 175.874 174.700 0.024 0.000 1.094 192 T CA 0.648 62.760 62.100 0.021 0.000 1.088 192 T CB 0.127 69.006 68.868 0.018 0.000 0.934 192 T HN 0.359 nan 8.240 nan 0.000 0.497 193 G N 2.918 111.752 108.800 0.057 0.000 2.273 193 G HA2 -0.272 3.695 3.960 0.012 0.000 0.280 193 G HA3 -0.272 3.695 3.960 0.012 0.000 0.280 193 G C -0.174 174.737 174.900 0.019 0.000 1.047 193 G CA 0.170 45.278 45.100 0.013 0.000 0.869 193 G HN 1.003 nan 8.290 nan 0.000 0.502 194 Q N -0.380 119.463 119.800 0.072 0.000 2.349 194 Q HA 0.572 4.920 4.340 0.012 0.000 0.254 194 Q C 0.495 176.539 176.000 0.073 0.000 0.980 194 Q CA -0.622 55.214 55.803 0.053 0.000 0.924 194 Q CB 1.233 29.998 28.738 0.044 0.000 1.209 194 Q HN 0.566 nan 8.270 nan 0.000 0.445 198 F N 1.113 120.911 119.950 -0.253 0.000 2.410 198 F HA 0.293 4.826 4.527 0.010 0.000 0.348 198 F C 0.988 176.509 175.800 -0.464 0.000 1.106 198 F CA -0.437 57.365 58.000 -0.331 0.000 1.163 198 F CB 0.946 39.839 39.000 -0.178 0.000 1.129 198 F HN 0.116 nan 8.300 nan 0.000 0.516 199 H N 3.982 122.940 119.070 -0.187 0.000 2.457 199 H HA 0.396 4.960 4.556 0.013 0.000 0.335 199 H C -1.027 174.085 175.328 -0.360 0.000 1.115 199 H CA -0.449 55.511 56.048 -0.147 0.000 1.219 199 H CB 1.842 31.543 29.762 -0.101 0.000 1.471 199 H HN 0.458 nan 8.280 nan 0.000 0.491 200 F N 1.020 121.059 119.950 0.148 0.000 2.576 200 F HA 0.450 4.984 4.527 0.011 0.000 0.313 200 F C 0.335 176.329 175.800 0.323 0.000 1.078 200 F CA -0.804 57.299 58.000 0.172 0.000 0.921 200 F CB 2.241 41.247 39.000 0.009 0.000 1.232 200 F HN 0.245 nan 8.300 nan 0.000 0.459 201 R N 2.083 122.918 120.500 0.558 0.000 2.686 201 R HA 0.676 5.024 4.340 0.012 0.000 0.286 201 R C -1.445 175.000 176.300 0.242 0.000 0.969 201 R CA -0.874 55.454 56.100 0.380 0.000 0.898 201 R CB 2.048 32.459 30.300 0.184 0.000 1.183 201 R HN 0.865 nan 8.270 nan 0.000 0.456 202 R N 3.113 123.596 120.500 -0.029 0.000 2.518 202 R HA 0.316 4.663 4.340 0.012 0.000 0.296 202 R C 0.064 176.243 176.300 -0.202 0.000 1.080 202 R CA 0.484 56.367 56.100 -0.362 0.000 0.922 202 R CB 1.332 30.951 30.300 -1.135 0.000 1.184 202 R HN 0.916 nan 8.270 nan 0.000 0.445 203 G N 3.749 112.473 108.800 -0.128 0.000 2.660 203 G HA2 -0.428 3.540 3.960 0.012 0.000 0.321 203 G HA3 -0.428 3.540 3.960 0.012 0.000 0.321 203 G C 0.313 175.196 174.900 -0.028 0.000 1.246 203 G CA 0.516 45.573 45.100 -0.072 0.000 1.000 203 G HN 0.690 nan 8.290 nan 0.000 0.550 204 N N 1.966 120.656 118.700 -0.016 0.000 2.336 204 N HA 0.061 4.809 4.740 0.012 0.000 0.189 204 N C 0.796 176.330 175.510 0.040 0.000 1.113 204 N CA 0.774 53.832 53.050 0.013 0.000 0.858 204 N CB 0.553 39.046 38.487 0.011 0.000 0.970 204 N HN 0.743 nan 8.380 nan 0.000 0.471 205 E N 1.584 121.808 120.200 0.040 0.000 2.229 205 E HA 0.115 4.473 4.350 0.012 0.000 0.283 205 E C -0.907 175.814 176.600 0.202 0.000 1.030 205 E CA -0.094 56.372 56.400 0.109 0.000 0.836 205 E CB 0.637 30.395 29.700 0.096 0.000 1.068 205 E HN 0.099 nan 8.360 nan 0.000 0.401 206 E N 4.295 124.631 120.200 0.227 0.000 2.234 206 E HA 0.435 4.792 4.350 0.012 0.000 0.266 206 E C -0.900 175.867 176.600 0.279 0.000 0.877 206 E CA -0.665 55.896 56.400 0.268 0.000 0.758 206 E CB 2.341 32.143 29.700 0.170 0.000 1.170 206 E HN 0.478 nan 8.360 nan 0.000 0.415 207 I N 1.591 122.348 120.570 0.312 0.000 2.608 207 I HA 0.324 4.502 4.170 0.012 0.000 0.295 207 I C -1.223 175.022 176.117 0.214 0.000 1.049 207 I CA -0.625 60.799 61.300 0.208 0.000 1.063 207 I CB 1.765 39.802 38.000 0.061 0.000 1.248 207 I HN 0.574 nan 8.210 nan 0.000 0.424 208 E N 6.899 127.183 120.200 0.140 0.000 2.176 208 E HA 0.581 4.938 4.350 0.012 0.000 0.267 208 E C -2.042 174.552 176.600 -0.011 0.000 0.893 208 E CA -0.617 55.788 56.400 0.008 0.000 0.761 208 E CB 2.006 31.702 29.700 -0.006 0.000 1.133 208 E HN 0.445 nan 8.360 nan 0.000 0.409 209 V N 3.237 123.143 119.914 -0.013 0.000 2.588 209 V HA 0.324 4.451 4.120 0.012 0.000 0.304 209 V C -0.483 175.554 176.094 -0.094 0.000 1.042 209 V CA -0.841 61.458 62.300 -0.002 0.000 0.877 209 V CB 2.022 33.894 31.823 0.082 0.000 0.996 209 V HN 0.674 nan 8.190 nan 0.000 0.425 210 S N 3.215 118.857 115.700 -0.096 0.000 2.474 210 S HA 0.567 5.045 4.470 0.012 0.000 0.320 210 S C 0.503 175.045 174.600 -0.096 0.000 1.067 210 S CA -0.412 57.708 58.200 -0.134 0.000 1.127 210 S CB 1.090 64.248 63.200 -0.071 0.000 0.971 210 S HN 1.045 nan 8.310 nan 0.000 0.472 211 G N 2.333 111.034 108.800 -0.166 0.000 2.539 211 G HA2 0.412 4.380 3.960 0.012 0.000 0.258 211 G HA3 0.412 4.380 3.960 0.012 0.000 0.258 211 G C 0.032 174.972 174.900 0.068 0.000 1.202 211 G CA -0.903 44.162 45.100 -0.059 0.000 0.851 211 G HN 0.741 nan 8.290 nan 0.000 0.556 212 R N -0.452 120.090 120.500 0.071 0.000 2.539 212 R HA 0.502 4.850 4.340 0.012 0.000 0.275 212 R C -0.830 175.648 176.300 0.296 0.000 1.077 212 R CA -0.425 55.736 56.100 0.102 0.000 1.097 212 R CB 0.487 30.785 30.300 -0.003 0.000 1.018 212 R HN 0.670 nan 8.270 nan 0.000 0.483 213 Y N -1.749 118.670 120.300 0.199 0.000 2.581 213 Y HA 0.545 5.101 4.550 0.010 0.000 0.345 213 Y C -0.809 175.117 175.900 0.043 0.000 1.036 213 Y CA -1.322 56.875 58.100 0.161 0.000 1.042 213 Y CB 1.368 39.857 38.460 0.048 0.000 1.289 213 Y HN 0.572 nan 8.280 nan 0.000 0.471 217 A N 0.896 123.811 122.820 0.158 0.000 2.384 217 A HA 0.793 5.120 4.320 0.012 0.000 0.312 217 A C 0.026 177.174 177.584 -0.727 0.000 1.113 217 A CA -0.099 51.915 52.037 -0.037 0.000 0.779 217 A CB 0.952 19.998 19.000 0.077 0.000 1.307 217 A HN 1.728 nan 8.150 nan 0.000 0.436 218 N N 0.424 118.560 118.700 -0.941 0.000 2.282 218 N HA 0.149 4.896 4.740 0.012 0.000 0.240 218 N C -0.457 174.631 175.510 -0.703 0.000 1.182 218 N CA -0.093 52.188 53.050 -1.282 0.000 0.874 218 N CB 0.822 38.481 38.487 -1.379 0.000 1.126 218 N HN 0.655 nan 8.380 nan 0.000 0.516 219 E N -0.053 119.924 120.200 -0.372 0.000 2.335 219 E HA 0.160 4.518 4.350 0.012 0.000 0.280 219 E C -0.005 176.663 176.600 0.114 0.000 0.918 219 E CA -0.166 56.191 56.400 -0.071 0.000 0.765 219 E CB 1.663 31.319 29.700 -0.075 0.000 1.218 219 E HN 0.100 nan 8.360 nan 0.000 0.425 220 S N 1.792 117.564 115.700 0.120 0.000 2.359 220 S HA -0.235 4.242 4.470 0.012 0.000 0.224 220 S C 1.823 176.500 174.600 0.129 0.000 1.035 220 S CA 2.246 60.513 58.200 0.112 0.000 1.018 220 S CB -0.787 62.392 63.200 -0.035 0.000 0.876 220 S HN 0.692 nan 8.310 nan 0.000 0.448 221 T N 0.561 115.151 114.554 0.060 0.000 2.904 221 T HA -0.086 4.271 4.350 0.012 0.000 0.267 221 T C 2.062 176.797 174.700 0.058 0.000 1.059 221 T CA 1.690 63.814 62.100 0.040 0.000 1.137 221 T CB -1.341 67.537 68.868 0.016 0.000 0.879 221 T HN 0.687 nan 8.240 nan 0.000 0.467 222 T N -1.279 113.319 114.554 0.074 0.000 2.857 222 T HA -0.071 4.286 4.350 0.012 0.000 0.266 222 T C 1.760 176.535 174.700 0.124 0.000 1.048 222 T CA 0.859 63.002 62.100 0.072 0.000 1.139 222 T CB -0.973 67.924 68.868 0.048 0.000 0.874 222 T HN 0.385 nan 8.240 nan 0.000 0.455 223 Y N 1.750 122.073 120.300 0.037 0.000 2.114 223 Y HA -0.023 4.538 4.550 0.018 0.000 0.282 223 Y C 2.192 178.108 175.900 0.026 0.000 1.165 223 Y CA 1.068 59.210 58.100 0.070 0.000 1.148 223 Y CB -0.576 37.977 38.460 0.156 0.000 0.972 223 Y HN 0.196 nan 8.280 nan 0.000 0.504 224 L N -0.814 120.436 121.223 0.045 0.000 2.072 224 L HA -0.152 4.195 4.340 0.012 0.000 0.205 224 L C 2.602 179.427 176.870 -0.076 0.000 1.079 224 L CA 1.230 56.020 54.840 -0.083 0.000 0.752 224 L CB -0.759 41.273 42.059 -0.045 0.000 0.906 224 L HN 0.377 nan 8.230 nan 0.000 0.436 225 A N -0.208 122.596 122.820 -0.026 0.000 1.940 225 A HA -0.217 4.110 4.320 0.012 0.000 0.219 225 A C 2.435 180.000 177.584 -0.033 0.000 1.176 225 A CA 1.719 53.743 52.037 -0.022 0.000 0.631 225 A CB -0.671 18.329 19.000 0.001 0.000 0.814 225 A HN 0.497 nan 8.150 nan 0.000 0.446 226 A N -0.160 122.638 122.820 -0.037 0.000 1.902 226 A HA 0.150 4.478 4.320 0.012 0.000 0.217 226 A C 2.512 180.037 177.584 -0.099 0.000 1.181 226 A CA 2.137 54.144 52.037 -0.050 0.000 0.623 226 A CB -1.014 17.965 19.000 -0.034 0.000 0.818 226 A HN 1.067 nan 8.150 nan 0.000 0.443 227 A N -0.310 122.412 122.820 -0.163 0.000 1.898 227 A HA -0.141 4.187 4.320 0.012 0.000 0.216 227 A C 2.224 179.745 177.584 -0.105 0.000 1.181 227 A CA 1.418 53.341 52.037 -0.190 0.000 0.620 227 A CB -0.454 18.389 19.000 -0.263 0.000 0.819 227 A HN 0.537 nan 8.150 nan 0.000 0.442 228 R N -0.553 119.901 120.500 -0.077 0.000 2.152 228 R HA -0.042 4.305 4.340 0.012 0.000 0.232 228 R C 2.120 178.415 176.300 -0.008 0.000 1.117 228 R CA 1.005 57.083 56.100 -0.036 0.000 0.981 228 R CB -0.361 29.919 30.300 -0.033 0.000 0.870 228 R HN 0.494 nan 8.270 nan 0.000 0.451 229 A N 0.218 123.031 122.820 -0.010 0.000 2.206 229 A HA 0.152 4.480 4.320 0.012 0.000 0.211 229 A C 1.296 178.906 177.584 0.043 0.000 1.158 229 A CA 0.860 52.905 52.037 0.013 0.000 0.761 229 A CB -0.088 18.916 19.000 0.007 0.000 0.801 229 A HN 0.444 nan 8.150 nan 0.000 0.473 230 G N -1.277 107.549 108.800 0.043 0.000 2.165 230 G HA2 -0.196 3.771 3.960 0.012 0.000 0.226 230 G HA3 -0.196 3.771 3.960 0.012 0.000 0.226 230 G C 0.433 175.413 174.900 0.134 0.000 1.035 230 G CA 0.297 45.477 45.100 0.134 0.000 0.744 230 G HN 0.455 nan 8.290 nan 0.000 0.501 231 L N -0.273 120.922 121.223 -0.046 0.000 2.592 231 L HA 0.532 4.879 4.340 0.012 0.000 0.227 231 L C 1.510 178.183 176.870 -0.328 0.000 1.127 231 L CA 0.774 55.553 54.840 -0.101 0.000 0.884 231 L CB 0.105 42.114 42.059 -0.084 0.000 1.065 231 L HN 0.916 nan 8.230 nan 0.000 0.457 232 G N -1.005 107.365 108.800 -0.717 0.000 2.369 232 G HA2 0.085 4.052 3.960 0.012 0.000 0.293 232 G HA3 0.085 4.052 3.960 0.012 0.000 0.293 232 G C -1.417 173.005 174.900 -0.797 0.000 1.301 232 G CA -0.911 43.458 45.100 -1.218 0.000 0.913 232 G HN -0.328 nan 8.290 nan 0.000 0.540 233 V N 0.996 120.599 119.914 -0.518 0.000 2.614 233 V HA 0.567 4.695 4.120 0.012 0.000 0.291 233 V C 0.919 177.010 176.094 -0.005 0.000 1.049 233 V CA 0.421 62.623 62.300 -0.164 0.000 1.038 233 V CB 0.672 32.524 31.823 0.048 0.000 0.980 233 V HN 0.883 nan 8.190 nan 0.000 0.481 234 I N 1.851 122.366 120.570 -0.092 0.000 3.002 234 I HA 0.595 4.772 4.170 0.012 0.000 0.310 234 I C -0.577 175.402 176.117 -0.231 0.000 1.087 234 I CA -1.086 60.120 61.300 -0.157 0.000 1.017 234 I CB 2.227 39.888 38.000 -0.565 0.000 1.226 234 I HN 0.406 nan 8.210 nan 0.000 0.443 235 Q N 2.695 122.272 119.800 -0.371 0.000 2.421 235 Q HA 0.583 4.930 4.340 0.012 0.000 0.242 235 Q C -0.560 175.531 176.000 0.152 0.000 1.024 235 Q CA -0.629 55.008 55.803 -0.276 0.000 0.891 235 Q CB 1.597 29.918 28.738 -0.695 0.000 1.222 235 Q HN 0.767 nan 8.270 nan 0.000 0.483 236 A N 4.618 127.520 122.820 0.136 0.000 2.290 236 A HA 0.567 4.894 4.320 0.012 0.000 0.310 236 A C -2.397 175.179 177.584 -0.013 0.000 1.202 236 A CA -1.780 50.311 52.037 0.091 0.000 0.837 236 A CB 0.455 19.429 19.000 -0.043 0.000 1.139 236 A HN 0.387 nan 8.150 nan 0.000 0.509 237 P HA 0.007 nan 4.420 nan 0.000 0.263 237 P C 0.971 178.085 177.300 -0.311 0.000 1.195 237 P CA -0.247 62.518 63.100 -0.559 0.000 0.762 237 P CB 0.538 32.034 31.700 -0.341 0.000 0.799 238 L N 6.465 127.560 121.223 -0.213 0.000 2.042 238 L HA -0.079 4.268 4.340 0.012 0.000 0.210 238 L C 0.965 177.799 176.870 -0.060 0.000 1.076 238 L CA 1.342 56.127 54.840 -0.091 0.000 0.749 238 L CB -1.407 40.631 42.059 -0.036 0.000 0.893 238 L HN 0.347 nan 8.230 nan 0.000 0.432 242 R N 1.452 121.915 120.500 -0.061 0.000 2.105 242 R HA -0.195 4.153 4.340 0.012 0.000 0.239 242 R C 2.065 178.355 176.300 -0.016 0.000 1.135 242 R CA 2.408 58.493 56.100 -0.024 0.000 0.967 242 R CB -0.021 30.277 30.300 -0.003 0.000 0.861 242 R HN 0.851 nan 8.270 nan 0.000 0.442 243 E N 0.005 120.193 120.200 -0.021 0.000 2.072 243 E HA -0.177 4.181 4.350 0.012 0.000 0.190 243 E C 1.107 177.700 176.600 -0.012 0.000 0.982 243 E CA 1.452 57.845 56.400 -0.012 0.000 0.803 243 E CB 0.046 29.738 29.700 -0.012 0.000 0.755 243 E HN 0.299 nan 8.360 nan 0.000 0.453 244 D N 0.794 121.181 120.400 -0.021 0.000 2.117 244 D HA -0.161 4.486 4.640 0.012 0.000 0.197 244 D C 2.115 178.411 176.300 -0.006 0.000 0.987 244 D CA 0.840 54.831 54.000 -0.016 0.000 0.829 244 D CB -0.205 40.579 40.800 -0.027 0.000 0.961 244 D HN 0.269 nan 8.370 nan 0.000 0.460 245 L N 0.188 121.406 121.223 -0.009 0.000 2.056 245 L HA -0.110 4.237 4.340 0.012 0.000 0.207 245 L C 2.634 179.508 176.870 0.006 0.000 1.078 245 L CA 0.879 55.720 54.840 0.002 0.000 0.749 245 L CB -0.276 41.783 42.059 0.001 0.000 0.901 245 L HN -0.024 nan 8.230 nan 0.000 0.433 246 R N 1.129 121.631 120.500 0.003 0.000 2.083 246 R HA -0.182 4.166 4.340 0.012 0.000 0.237 246 R C 1.807 178.112 176.300 0.008 0.000 1.137 246 R CA 2.050 58.154 56.100 0.006 0.000 0.951 246 R CB -0.293 30.010 30.300 0.005 0.000 0.851 246 R HN 0.632 nan 8.270 nan 0.000 0.434 247 N N -1.337 117.367 118.700 0.006 0.000 2.398 247 N HA 0.024 4.772 4.740 0.012 0.000 0.188 247 N C 0.684 176.201 175.510 0.012 0.000 1.122 247 N CA 0.560 53.615 53.050 0.009 0.000 0.866 247 N CB 0.717 39.208 38.487 0.007 0.000 0.970 247 N HN 0.361 nan 8.380 nan 0.000 0.462 248 G N 1.119 109.927 108.800 0.013 0.000 2.162 248 G HA2 -0.347 3.621 3.960 0.012 0.000 0.260 248 G HA3 -0.347 3.621 3.960 0.012 0.000 0.260 248 G C 0.336 175.250 174.900 0.023 0.000 0.976 248 G CA 0.794 45.905 45.100 0.019 0.000 0.655 248 G HN 0.675 nan 8.290 nan 0.000 0.533 252 P HA 0.428 nan 4.420 nan 0.000 0.271 252 P C -0.704 176.646 177.300 0.084 0.000 1.218 252 P CA -0.018 63.123 63.100 0.068 0.000 0.780 252 P CB 0.947 32.686 31.700 0.065 0.000 0.901 253 V N -0.209 119.764 119.914 0.098 0.000 3.126 253 V HA 0.527 4.654 4.120 0.012 0.000 0.314 253 V C -0.079 176.081 176.094 0.110 0.000 1.138 253 V CA -1.383 60.977 62.300 0.100 0.000 1.034 253 V CB 1.171 33.056 31.823 0.103 0.000 1.075 253 V HN 0.453 nan 8.190 nan 0.000 0.442 254 L N -0.451 120.827 121.223 0.092 0.000 3.632 254 L HA -0.118 4.229 4.340 0.012 0.000 0.510 254 L C -1.565 175.427 176.870 0.204 0.000 1.299 254 L CA 0.073 54.984 54.840 0.119 0.000 0.829 254 L CB -1.391 40.647 42.059 -0.036 0.000 1.559 254 L HN 0.615 nan 8.230 nan 0.000 0.857 255 P HA -0.149 nan 4.420 nan 0.000 0.219 255 P C 1.161 178.519 177.300 0.097 0.000 1.146 255 P CA 1.335 64.505 63.100 0.115 0.000 0.808 255 P CB 0.199 31.946 31.700 0.079 0.000 0.779 256 D N -2.497 117.964 120.400 0.101 0.000 2.349 256 D HA -0.026 4.622 4.640 0.012 0.000 0.224 256 D C -0.368 175.758 176.300 -0.291 0.000 1.029 256 D CA 0.205 54.148 54.000 -0.095 0.000 0.879 256 D CB -0.054 40.658 40.800 -0.146 0.000 0.906 256 D HN 0.086 nan 8.370 nan 0.000 0.528 257 W N 0.904 122.212 121.300 0.014 0.000 2.736 257 W HA 0.484 5.151 4.660 0.012 0.000 0.335 257 W C -0.206 176.397 176.519 0.140 0.000 1.059 257 W CA -0.924 56.457 57.345 0.061 0.000 1.226 257 W CB 1.102 30.559 29.460 -0.006 0.000 1.416 257 W HN -0.337 nan 8.180 nan 0.000 0.505 258 Q N 1.601 121.622 119.800 0.367 0.000 2.266 258 Q HA 0.555 4.902 4.340 0.012 0.000 0.261 258 Q C -0.751 175.396 176.000 0.246 0.000 0.985 258 Q CA -1.118 54.835 55.803 0.250 0.000 0.873 258 Q CB 2.134 30.954 28.738 0.138 0.000 1.306 258 Q HN 0.300 nan 8.270 nan 0.000 0.447 259 V N 2.269 122.257 119.914 0.124 0.000 2.407 259 V HA 0.144 4.272 4.120 0.012 0.000 0.278 259 V C 0.496 176.585 176.094 -0.009 0.000 1.037 259 V CA -0.749 61.516 62.300 -0.058 0.000 0.900 259 V CB 1.182 32.908 31.823 -0.161 0.000 0.983 259 V HN 0.595 nan 8.190 nan 0.000 0.459 260 E N 5.496 125.663 120.200 -0.055 0.000 2.414 260 E HA 0.149 4.506 4.350 0.012 0.000 0.263 260 E C -2.065 174.553 176.600 0.030 0.000 1.000 260 E CA -1.020 55.372 56.400 -0.013 0.000 0.914 260 E CB 0.501 30.174 29.700 -0.045 0.000 0.948 260 E HN 0.490 nan 8.360 nan 0.000 0.444 264 I N 1.507 121.911 120.570 -0.276 0.000 2.404 264 I HA 0.455 4.632 4.170 0.012 0.000 0.293 264 I C -0.805 175.094 176.117 -0.364 0.000 0.992 264 I CA -0.684 60.493 61.300 -0.204 0.000 1.149 264 I CB 1.095 38.931 38.000 -0.274 0.000 1.315 264 I HN 0.292 nan 8.210 nan 0.000 0.446 265 Y N 5.198 125.471 120.300 -0.044 0.000 2.485 265 Y HA 0.518 5.075 4.550 0.012 0.000 0.345 265 Y C -0.422 175.460 175.900 -0.029 0.000 0.998 265 Y CA -0.906 57.171 58.100 -0.038 0.000 1.059 265 Y CB 2.070 40.522 38.460 -0.014 0.000 1.234 265 Y HN 0.369 nan 8.280 nan 0.000 0.461 266 L N 4.705 126.025 121.223 0.161 0.000 2.264 266 L HA 0.747 5.094 4.340 0.012 0.000 0.289 266 L C -0.791 176.192 176.870 0.189 0.000 1.044 266 L CA -0.527 54.410 54.840 0.161 0.000 0.807 266 L CB 0.573 42.714 42.059 0.137 0.000 1.192 266 L HN 0.459 nan 8.230 nan 0.000 0.425 267 V N 3.238 123.251 119.914 0.165 0.000 2.769 267 V HA 0.807 4.935 4.120 0.012 0.000 0.312 267 V C -1.190 174.997 176.094 0.156 0.000 1.061 267 V CA -0.566 61.762 62.300 0.047 0.000 0.931 267 V CB 1.441 33.247 31.823 -0.027 0.000 1.010 267 V HN 0.871 nan 8.190 nan 0.000 0.433 268 Y N 1.214 121.525 120.300 0.019 0.000 2.624 268 Y HA 0.919 5.476 4.550 0.012 0.000 0.334 268 Y C -3.279 172.624 175.900 0.005 0.000 1.155 268 Y CA -2.913 55.197 58.100 0.016 0.000 1.046 268 Y CB 1.149 39.631 38.460 0.037 0.000 1.316 268 Y HN 0.464 nan 8.280 nan 0.000 0.457 269 P HA 0.197 nan 4.420 nan 0.000 0.269 269 P C -2.176 175.218 177.300 0.157 0.000 1.209 269 P CA -1.202 61.954 63.100 0.092 0.000 0.776 269 P CB 0.725 32.473 31.700 0.080 0.000 0.876 270 P HA -0.208 nan 4.420 nan 0.000 0.217 270 P C 0.933 178.376 177.300 0.239 0.000 1.148 270 P CA 1.581 64.736 63.100 0.092 0.000 0.828 270 P CB -0.386 31.312 31.700 -0.004 0.000 0.783 271 N N -1.084 117.725 118.700 0.182 0.000 2.571 271 N HA -0.109 4.638 4.740 0.012 0.000 0.189 271 N C 1.077 176.678 175.510 0.152 0.000 1.154 271 N CA 0.723 53.885 53.050 0.186 0.000 0.907 271 N CB -0.691 37.852 38.487 0.095 0.000 0.977 271 N HN 0.023 nan 8.380 nan 0.000 0.449 272 R N 0.395 121.008 120.500 0.188 0.000 2.359 272 R HA 0.054 4.401 4.340 0.012 0.000 0.231 272 R C 1.370 177.705 176.300 0.057 0.000 0.913 272 R CA 0.134 56.283 56.100 0.082 0.000 1.075 272 R CB -1.055 29.277 30.300 0.053 0.000 1.087 272 R HN 0.657 nan 8.270 nan 0.000 0.515 273 H N -0.080 119.069 119.070 0.131 0.000 2.456 273 H HA -0.006 4.557 4.556 0.012 0.000 0.296 273 H C 1.020 176.379 175.328 0.051 0.000 1.079 273 H CA 0.956 57.102 56.048 0.163 0.000 1.322 273 H CB -0.080 29.789 29.762 0.178 0.000 1.388 273 H HN 0.149 nan 8.280 nan 0.000 0.538 274 L N 1.280 122.207 121.223 -0.494 0.000 2.667 274 L HA 0.149 4.496 4.340 0.012 0.000 0.232 274 L C 0.920 177.682 176.870 -0.180 0.000 1.138 274 L CA -0.254 54.388 54.840 -0.330 0.000 0.921 274 L CB 0.348 42.165 42.059 -0.402 0.000 1.180 274 L HN 0.049 nan 8.230 nan 0.000 0.487 275 S N -0.310 115.296 115.700 -0.157 0.000 2.498 275 S HA 0.046 4.524 4.470 0.012 0.000 0.281 275 S C 1.387 175.925 174.600 -0.103 0.000 1.265 275 S CA -0.307 57.822 58.200 -0.119 0.000 1.071 275 S CB 0.893 64.023 63.200 -0.117 0.000 0.894 275 S HN 0.306 nan 8.310 nan 0.000 0.491 276 S N 6.076 121.728 115.700 -0.080 0.000 2.368 276 S HA -0.107 4.371 4.470 0.012 0.000 0.225 276 S C 1.962 176.514 174.600 -0.079 0.000 1.030 276 S CA 0.996 59.155 58.200 -0.067 0.000 0.999 276 S CB -0.253 62.917 63.200 -0.050 0.000 0.844 276 S HN 0.792 nan 8.310 nan 0.000 0.459 277 R N 0.565 121.019 120.500 -0.075 0.000 2.083 277 R HA -0.056 4.292 4.340 0.012 0.000 0.237 277 R C 2.371 178.644 176.300 -0.044 0.000 1.137 277 R CA 1.311 57.370 56.100 -0.068 0.000 0.951 277 R CB -0.653 29.612 30.300 -0.059 0.000 0.851 277 R HN 0.281 nan 8.270 nan 0.000 0.434 278 L N 1.410 122.588 121.223 -0.075 0.000 2.056 278 L HA -0.145 4.203 4.340 0.012 0.000 0.207 278 L C 2.171 179.010 176.870 -0.052 0.000 1.078 278 L CA 1.658 56.450 54.840 -0.079 0.000 0.749 278 L CB -0.266 41.672 42.059 -0.201 0.000 0.901 278 L HN 0.023 nan 8.230 nan 0.000 0.433 279 R N -0.448 120.001 120.500 -0.085 0.000 2.083 279 R HA -0.139 4.208 4.340 0.012 0.000 0.237 279 R C 2.185 178.484 176.300 -0.002 0.000 1.137 279 R CA 1.944 58.011 56.100 -0.055 0.000 0.951 279 R CB -1.178 29.095 30.300 -0.045 0.000 0.851 279 R HN 0.544 nan 8.270 nan 0.000 0.434 280 V N -1.546 118.350 119.914 -0.029 0.000 2.548 280 V HA -0.143 3.984 4.120 0.012 0.000 0.249 280 V C 2.004 178.194 176.094 0.161 0.000 1.055 280 V CA 1.392 63.665 62.300 -0.045 0.000 1.065 280 V CB -0.838 30.685 31.823 -0.499 0.000 0.681 280 V HN 0.128 nan 8.190 nan 0.000 0.462 281 F N 2.115 122.072 119.950 0.012 0.000 2.163 281 F HA 0.215 4.750 4.527 0.012 0.000 0.297 281 F C 2.440 178.264 175.800 0.041 0.000 1.094 281 F CA 1.343 59.314 58.000 -0.048 0.000 1.290 281 F CB -0.603 38.261 39.000 -0.226 0.000 1.017 281 F HN 0.201 nan 8.300 nan 0.000 0.483 282 A N 0.377 123.219 122.820 0.037 0.000 1.865 282 A HA -0.234 4.094 4.320 0.012 0.000 0.217 282 A C 2.002 179.540 177.584 -0.077 0.000 1.191 282 A CA 2.185 54.195 52.037 -0.045 0.000 0.623 282 A CB -1.190 17.810 19.000 0.001 0.000 0.826 282 A HN 0.435 nan 8.150 nan 0.000 0.444 283 D N -1.599 118.806 120.400 0.007 0.000 2.104 283 D HA -0.192 4.456 4.640 0.012 0.000 0.194 283 D C 1.568 177.886 176.300 0.029 0.000 0.994 283 D CA 1.478 55.496 54.000 0.031 0.000 0.830 283 D CB -0.477 40.377 40.800 0.089 0.000 0.959 283 D HN 0.759 nan 8.370 nan 0.000 0.452 284 W N 1.125 122.365 121.300 -0.099 0.000 2.355 284 W HA -0.161 4.506 4.660 0.012 0.000 0.309 284 W C 2.217 178.577 176.519 -0.264 0.000 1.206 284 W CA 1.227 58.518 57.345 -0.090 0.000 1.284 284 W CB -0.547 28.961 29.460 0.081 0.000 1.145 284 W HN -0.150 nan 8.180 nan 0.000 0.502 285 V N 0.336 119.948 119.914 -0.504 0.000 2.548 285 V HA -0.196 3.931 4.120 0.012 0.000 0.249 285 V C 1.943 177.679 176.094 -0.597 0.000 1.055 285 V CA 1.969 63.767 62.300 -0.835 0.000 1.065 285 V CB -0.607 30.701 31.823 -0.858 0.000 0.681 285 V HN 0.098 nan 8.190 nan 0.000 0.462 286 V N 0.071 119.749 119.914 -0.393 0.000 2.407 286 V HA -0.268 3.859 4.120 0.012 0.000 0.248 286 V C 2.393 178.295 176.094 -0.319 0.000 1.055 286 V CA 2.516 64.641 62.300 -0.293 0.000 1.049 286 V CB -0.689 31.031 31.823 -0.172 0.000 0.662 286 V HN 0.572 nan 8.190 nan 0.000 0.455 287 K N -0.253 119.941 120.400 -0.342 0.000 2.025 287 K HA -0.066 4.262 4.320 0.012 0.000 0.207 287 K C 0.997 177.363 176.600 -0.391 0.000 1.049 287 K CA 0.689 56.790 56.287 -0.311 0.000 0.933 287 K CB -0.100 32.242 32.500 -0.263 0.000 0.714 287 K HN 0.295 nan 8.250 nan 0.000 0.438 291 Q N 0.988 120.655 119.800 -0.221 0.000 2.224 291 Q HA -0.134 4.213 4.340 0.012 0.000 0.203 291 Q C 2.200 178.105 176.000 -0.159 0.000 0.970 291 Q CA 1.828 57.530 55.803 -0.169 0.000 0.865 291 Q CB -0.126 28.517 28.738 -0.158 0.000 0.922 291 Q HN 0.865 nan 8.270 nan 0.000 0.445 292 S N 0.299 115.868 115.700 -0.217 0.000 2.423 292 S HA -0.093 4.384 4.470 0.012 0.000 0.231 292 S C 1.311 175.802 174.600 -0.181 0.000 1.014 292 S CA 0.594 58.671 58.200 -0.205 0.000 0.965 292 S CB 0.082 63.077 63.200 -0.340 0.000 0.785 292 S HN 0.207 nan 8.310 nan 0.000 0.495 293 Q N 2.063 121.735 119.800 -0.214 0.000 2.412 293 Q HA 0.454 4.801 4.340 0.012 0.000 0.298 293 Q C -0.779 175.168 176.000 -0.089 0.000 0.938 293 Q CA 0.093 55.803 55.803 -0.155 0.000 0.968 293 Q CB -0.629 27.991 28.738 -0.196 0.000 1.187 293 Q HN 0.685 nan 8.270 nan 0.000 0.421 294 N N 0.000 118.663 118.700 -0.061 0.000 1.763 294 N HA 0.000 4.747 4.740 0.012 0.000 0.220 294 N CA 0.000 53.025 53.050 -0.042 0.000 0.885 294 N CB 0.000 38.455 38.487 -0.054 0.000 1.341 294 N HN 0.000 nan 8.380 nan 0.000 0.667