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 1jen_1_C DATA FIRST_RESID 69 DATA SEQUENCE SMFVSKRRFI LKTCGTTLLL KALVPLLKLA RDYSGFDSIQ SFFYSRKNFM DATA SEQUENCE KPSHQGYPHR NFQEEIEFLN AIFPNGAAYC MGRMNSDCWY LYTLDFXXXX DATA SEQUENCE XXXQPDQTLE ILMSELDPAV MDQFYMKDGV TAKDVTRESG IRDLIPGSVI DATA SEQUENCE DATMFNPCGY SMNGMKSDGT YWTIHITPEP EFSYVSFETN LSQTSYDDLI DATA SEQUENCE RKVVEVFKPG KFVTTLFVNQ SSKCXXXXXX PQKIEGFKRL DCQSAMFNDY DATA SEQUENCE NFVFTSFAKK 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 69 S HA 0.000 nan 4.470 nan 0.000 0.327 69 S C 0.000 174.473 174.600 -0.212 0.000 1.055 69 S CA 0.000 58.138 58.200 -0.104 0.000 1.107 69 S CB 0.000 63.225 63.200 0.042 0.000 0.593 70 M N 2.366 121.724 119.600 -0.402 0.000 2.326 70 M HA 0.697 5.176 4.480 -0.001 0.000 0.292 70 M C -2.306 173.619 176.300 -0.625 0.000 1.081 70 M CA -0.427 54.625 55.300 -0.413 0.000 0.919 70 M CB 1.055 33.497 32.600 -0.263 0.000 1.634 70 M HN 0.635 nan 8.290 nan 0.000 0.451 71 F N 4.023 123.737 119.950 -0.393 0.000 2.493 71 F HA 0.642 5.168 4.527 -0.001 0.000 0.329 71 F C -0.722 174.910 175.800 -0.280 0.000 1.126 71 F CA -0.718 57.084 58.000 -0.330 0.000 0.937 71 F CB 2.100 40.815 39.000 -0.475 0.000 1.146 71 F HN 0.192 nan 8.300 nan 0.000 0.442 72 V N 3.037 122.981 119.914 0.050 0.000 2.407 72 V HA 0.590 4.710 4.120 -0.001 0.000 0.291 72 V C -0.314 175.856 176.094 0.128 0.000 1.018 72 V CA -0.625 61.747 62.300 0.120 0.000 0.842 72 V CB 1.229 33.143 31.823 0.152 0.000 0.996 72 V HN 0.842 nan 8.190 nan 0.000 0.426 73 S N 3.732 119.514 115.700 0.137 0.000 2.795 73 S HA 0.518 4.987 4.470 -0.001 0.000 0.308 73 S C 1.044 175.735 174.600 0.152 0.000 1.098 73 S CA -0.506 57.770 58.200 0.126 0.000 0.934 73 S CB 1.745 65.007 63.200 0.104 0.000 1.300 73 S HN 0.558 nan 8.310 nan 0.000 0.566 74 K N 0.855 121.342 120.400 0.145 0.000 2.032 74 K HA -0.109 4.211 4.320 -0.001 0.000 0.209 74 K C 1.872 178.617 176.600 0.243 0.000 1.048 74 K CA 1.841 58.239 56.287 0.186 0.000 0.927 74 K CB -0.169 32.427 32.500 0.160 0.000 0.712 74 K HN 0.736 nan 8.250 nan 0.000 0.441 75 R N -1.163 119.417 120.500 0.133 0.000 2.541 75 R HA 0.214 4.554 4.340 -0.001 0.000 0.332 75 R C 0.205 176.493 176.300 -0.020 0.000 0.951 75 R CA -0.448 55.636 56.100 -0.027 0.000 1.136 75 R CB 0.338 30.550 30.300 -0.145 0.000 1.449 75 R HN -0.120 nan 8.270 nan 0.000 0.531 76 R N 1.045 121.592 120.500 0.079 0.000 2.514 76 R HA 0.356 4.696 4.340 -0.001 0.000 0.301 76 R C -1.782 174.623 176.300 0.175 0.000 0.962 76 R CA -0.569 55.592 56.100 0.102 0.000 0.882 76 R CB 1.278 31.621 30.300 0.071 0.000 1.143 76 R HN 0.048 nan 8.270 nan 0.000 0.452 77 F N 5.642 125.611 119.950 0.032 0.000 2.507 77 F HA 0.565 5.091 4.527 -0.001 0.000 0.325 77 F C -1.237 174.579 175.800 0.027 0.000 1.116 77 F CA -0.744 57.283 58.000 0.045 0.000 0.930 77 F CB 1.156 40.196 39.000 0.067 0.000 1.146 77 F HN 0.351 nan 8.300 nan 0.000 0.447 78 I N 7.084 127.235 120.570 -0.699 0.000 2.533 78 I HA 0.426 4.596 4.170 -0.001 0.000 0.290 78 I C -1.744 173.959 176.117 -0.690 0.000 1.056 78 I CA -1.057 59.950 61.300 -0.488 0.000 1.057 78 I CB 2.112 39.946 38.000 -0.278 0.000 1.240 78 I HN 0.454 nan 8.210 nan 0.000 0.423 79 L N 7.087 128.083 121.223 -0.379 0.000 2.439 79 L HA 0.530 4.870 4.340 -0.001 0.000 0.270 79 L C -1.132 175.708 176.870 -0.051 0.000 0.972 79 L CA -0.358 54.357 54.840 -0.208 0.000 0.836 79 L CB 1.591 43.649 42.059 -0.002 0.000 1.255 79 L HN 0.522 nan 8.230 nan 0.000 0.404 80 K N 2.876 123.243 120.400 -0.054 0.000 2.426 80 K HA 0.807 5.126 4.320 -0.001 0.000 0.254 80 K C -1.144 175.406 176.600 -0.084 0.000 0.936 80 K CA -0.332 55.934 56.287 -0.034 0.000 0.801 80 K CB 1.473 33.972 32.500 -0.002 0.000 1.139 80 K HN 0.790 nan 8.250 nan 0.000 0.424 81 T N -0.218 114.295 114.554 -0.068 0.000 2.903 81 T HA 0.661 5.010 4.350 -0.001 0.000 0.299 81 T C 0.176 174.816 174.700 -0.100 0.000 1.093 81 T CA -0.858 61.180 62.100 -0.102 0.000 1.002 81 T CB 0.779 69.605 68.868 -0.071 0.000 1.127 81 T HN 0.776 nan 8.240 nan 0.000 0.488 82 C N -0.035 119.184 119.300 -0.135 0.000 3.082 82 C HA 1.067 5.526 4.460 -0.001 0.000 0.384 82 C C 1.596 176.490 174.990 -0.161 0.000 1.832 82 C CA 0.165 59.108 59.018 -0.124 0.000 1.605 82 C CB 0.476 28.145 27.740 -0.119 0.000 2.303 82 C HN 1.998 nan 8.230 nan 0.000 0.473 83 G N 0.891 109.580 108.800 -0.184 0.000 2.550 83 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.277 83 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.277 83 G C 0.479 175.227 174.900 -0.255 0.000 1.190 83 G CA 1.577 46.551 45.100 -0.210 0.000 0.971 83 G HN 2.247 nan 8.290 nan 0.000 0.559 84 T N -2.039 112.389 114.554 -0.211 0.000 3.176 84 T HA 0.485 4.834 4.350 -0.001 0.000 0.263 84 T C 0.823 175.421 174.700 -0.171 0.000 1.021 84 T CA 1.083 63.056 62.100 -0.212 0.000 0.905 84 T CB -0.008 68.766 68.868 -0.157 0.000 1.057 84 T HN 0.898 nan 8.240 nan 0.000 0.558 85 T N 3.348 117.804 114.554 -0.163 0.000 2.905 85 T HA 0.168 4.517 4.350 -0.001 0.000 0.299 85 T C 0.488 175.097 174.700 -0.152 0.000 1.024 85 T CA 0.025 62.050 62.100 -0.125 0.000 1.151 85 T CB 0.191 68.994 68.868 -0.109 0.000 0.987 85 T HN 0.363 nan 8.240 nan 0.000 0.535 86 L N 4.786 125.965 121.223 -0.073 0.000 2.480 86 L HA 0.135 4.474 4.340 -0.001 0.000 0.243 86 L C 1.657 178.559 176.870 0.053 0.000 1.315 86 L CA -0.408 54.434 54.840 0.003 0.000 1.231 86 L CB -0.289 41.790 42.059 0.033 0.000 1.444 86 L HN 0.554 nan 8.230 nan 0.000 0.409 87 L N 1.521 122.747 121.223 0.004 0.000 2.034 87 L HA -0.270 4.070 4.340 -0.001 0.000 0.217 87 L C 2.094 179.045 176.870 0.135 0.000 1.077 87 L CA 2.073 56.968 54.840 0.092 0.000 0.769 87 L CB -0.350 41.777 42.059 0.114 0.000 0.890 87 L HN 0.475 nan 8.230 nan 0.000 0.435 88 L N -0.899 120.409 121.223 0.143 0.000 2.261 88 L HA -0.233 4.107 4.340 -0.001 0.000 0.216 88 L C 2.402 179.242 176.870 -0.051 0.000 1.114 88 L CA 1.166 55.933 54.840 -0.122 0.000 0.777 88 L CB -0.556 41.095 42.059 -0.681 0.000 0.910 88 L HN 0.312 nan 8.230 nan 0.000 0.440 89 K N -0.113 120.249 120.400 -0.062 0.000 2.442 89 K HA -0.040 4.280 4.320 -0.001 0.000 0.198 89 K C 1.779 178.436 176.600 0.096 0.000 1.042 89 K CA 0.835 57.157 56.287 0.059 0.000 0.958 89 K CB 0.024 32.540 32.500 0.026 0.000 0.766 89 K HN 0.282 nan 8.250 nan 0.000 0.474 90 A N 0.439 123.314 122.820 0.092 0.000 2.267 90 A HA 0.034 4.354 4.320 -0.001 0.000 0.213 90 A C 1.717 179.358 177.584 0.095 0.000 1.192 90 A CA 0.004 52.094 52.037 0.089 0.000 0.851 90 A CB -0.016 19.043 19.000 0.097 0.000 0.881 90 A HN 0.163 nan 8.150 nan 0.000 0.494 91 L N 0.095 121.397 121.223 0.133 0.000 1.976 91 L HA -0.115 4.225 4.340 -0.001 0.000 0.209 91 L C 2.313 179.228 176.870 0.074 0.000 1.071 91 L CA 2.181 57.109 54.840 0.148 0.000 0.746 91 L CB -0.782 41.410 42.059 0.222 0.000 0.890 91 L HN 0.145 nan 8.230 nan 0.000 0.432 92 V N 0.348 120.283 119.914 0.035 0.000 2.287 92 V HA -0.217 3.903 4.120 -0.001 0.000 0.248 92 V C -0.002 176.091 176.094 -0.002 0.000 1.053 92 V CA 2.356 64.643 62.300 -0.022 0.000 1.027 92 V CB -1.731 30.055 31.823 -0.062 0.000 0.646 92 V HN 0.364 nan 8.190 nan 0.000 0.447 93 P HA -0.155 nan 4.420 nan 0.000 0.216 93 P C 1.885 179.184 177.300 -0.002 0.000 1.150 93 P CA 1.193 64.301 63.100 0.012 0.000 0.837 93 P CB -0.062 31.652 31.700 0.023 0.000 0.786 94 L N -0.889 120.319 121.223 -0.026 0.000 2.017 94 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 94 L C 2.081 178.916 176.870 -0.057 0.000 1.073 94 L CA 1.838 56.611 54.840 -0.111 0.000 0.745 94 L CB -1.360 40.569 42.059 -0.216 0.000 0.894 94 L HN -0.129 nan 8.230 nan 0.000 0.432 95 L N -0.291 120.933 121.223 0.002 0.000 2.127 95 L HA -0.233 4.107 4.340 -0.001 0.000 0.211 95 L C 2.665 179.562 176.870 0.045 0.000 1.089 95 L CA 1.766 56.633 54.840 0.045 0.000 0.757 95 L CB -0.697 41.395 42.059 0.056 0.000 0.899 95 L HN 0.383 nan 8.230 nan 0.000 0.434 96 K N 0.714 121.129 120.400 0.025 0.000 2.097 96 K HA -0.135 4.185 4.320 -0.001 0.000 0.205 96 K C 2.144 178.780 176.600 0.060 0.000 1.050 96 K CA 1.007 57.311 56.287 0.029 0.000 0.938 96 K CB 0.017 32.527 32.500 0.016 0.000 0.718 96 K HN 0.221 nan 8.250 nan 0.000 0.442 97 L N 0.437 121.708 121.223 0.080 0.000 2.056 97 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 97 L C 2.617 179.601 176.870 0.190 0.000 1.078 97 L CA 1.218 56.161 54.840 0.171 0.000 0.749 97 L CB -0.566 41.551 42.059 0.097 0.000 0.901 97 L HN 0.297 nan 8.230 nan 0.000 0.433 98 A N -0.177 122.719 122.820 0.126 0.000 1.972 98 A HA -0.226 4.093 4.320 -0.001 0.000 0.219 98 A C 2.444 180.130 177.584 0.169 0.000 1.169 98 A CA 1.611 53.766 52.037 0.195 0.000 0.635 98 A CB -0.499 18.637 19.000 0.226 0.000 0.810 98 A HN 0.344 nan 8.150 nan 0.000 0.446 99 R N -0.564 120.004 120.500 0.113 0.000 2.062 99 R HA -0.103 4.237 4.340 -0.001 0.000 0.226 99 R C 1.361 177.653 176.300 -0.012 0.000 1.125 99 R CA 1.526 57.662 56.100 0.060 0.000 0.966 99 R CB -0.257 30.072 30.300 0.048 0.000 0.861 99 R HN 0.394 nan 8.270 nan 0.000 0.433 100 D N -0.456 119.927 120.400 -0.029 0.000 2.097 100 D HA -0.159 4.480 4.640 -0.001 0.000 0.195 100 D C 1.672 177.819 176.300 -0.256 0.000 0.989 100 D CA 1.494 55.398 54.000 -0.160 0.000 0.827 100 D CB -0.280 40.385 40.800 -0.224 0.000 0.966 100 D HN 0.288 nan 8.370 nan 0.000 0.456 101 Y N 0.415 120.688 120.300 -0.044 0.000 2.301 101 Y HA 0.062 4.611 4.550 -0.001 0.000 0.295 101 Y C 2.551 178.383 175.900 -0.114 0.000 1.119 101 Y CA 0.855 58.921 58.100 -0.057 0.000 1.162 101 Y CB 0.064 38.506 38.460 -0.030 0.000 1.046 101 Y HN -0.131 nan 8.280 nan 0.000 0.538 102 S N -1.647 114.039 115.700 -0.024 0.000 2.503 102 S HA 0.221 4.690 4.470 -0.001 0.000 0.215 102 S C 1.671 175.953 174.600 -0.531 0.000 1.003 102 S CA 0.603 58.601 58.200 -0.335 0.000 0.910 102 S CB 0.206 63.106 63.200 -0.500 0.000 0.790 102 S HN 0.636 nan 8.310 nan 0.000 0.514 103 G N 1.449 110.077 108.800 -0.287 0.000 2.136 103 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.242 103 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.242 103 G C -0.198 174.630 174.900 -0.120 0.000 0.989 103 G CA -0.358 44.622 45.100 -0.199 0.000 0.682 103 G HN 0.386 nan 8.290 nan 0.000 0.522 104 F N 1.986 121.960 119.950 0.040 0.000 2.438 104 F HA 0.409 4.935 4.527 -0.001 0.000 0.360 104 F C 1.206 177.029 175.800 0.038 0.000 1.118 104 F CA -1.050 56.975 58.000 0.041 0.000 1.164 104 F CB 1.135 40.168 39.000 0.055 0.000 1.131 104 F HN 0.201 nan 8.300 nan 0.000 0.527 105 D N -0.684 119.848 120.400 0.219 0.000 2.398 105 D HA 0.085 4.725 4.640 -0.001 0.000 0.210 105 D C 0.082 176.452 176.300 0.116 0.000 1.094 105 D CA 0.093 54.172 54.000 0.132 0.000 0.839 105 D CB 0.035 40.884 40.800 0.082 0.000 0.963 105 D HN 0.288 nan 8.370 nan 0.000 0.506 106 S N -0.616 115.155 115.700 0.119 0.000 2.564 106 S HA 0.648 5.118 4.470 -0.001 0.000 0.274 106 S C -0.836 173.783 174.600 0.032 0.000 1.124 106 S CA -1.006 57.235 58.200 0.068 0.000 0.869 106 S CB 1.523 64.732 63.200 0.015 0.000 1.105 106 S HN 0.079 nan 8.310 nan 0.000 0.472 107 I N 2.221 122.808 120.570 0.028 0.000 2.359 107 I HA 0.362 4.531 4.170 -0.001 0.000 0.294 107 I C 1.334 177.344 176.117 -0.178 0.000 0.987 107 I CA -0.521 60.792 61.300 0.021 0.000 1.225 107 I CB 1.851 39.962 38.000 0.185 0.000 1.366 107 I HN 0.900 nan 8.210 nan 0.000 0.466 108 Q N 3.221 122.939 119.800 -0.137 0.000 2.226 108 Q HA 0.130 4.470 4.340 -0.001 0.000 0.199 108 Q C -0.137 175.839 176.000 -0.040 0.000 0.945 108 Q CA 0.779 56.460 55.803 -0.202 0.000 0.861 108 Q CB 0.654 29.331 28.738 -0.101 0.000 0.953 108 Q HN 0.726 nan 8.270 nan 0.000 0.490 109 S N -0.532 115.227 115.700 0.099 0.000 2.536 109 S HA 0.552 5.022 4.470 -0.001 0.000 0.271 109 S C -1.800 172.845 174.600 0.075 0.000 1.134 109 S CA -0.648 57.626 58.200 0.124 0.000 0.897 109 S CB 1.689 65.034 63.200 0.241 0.000 1.094 109 S HN 0.312 nan 8.310 nan 0.000 0.473 110 F N 2.689 122.398 119.950 -0.401 0.000 2.574 110 F HA 0.784 5.311 4.527 -0.000 0.000 0.313 110 F C -2.318 173.083 175.800 -0.664 0.000 1.130 110 F CA -0.905 56.892 58.000 -0.338 0.000 0.936 110 F CB 0.974 39.796 39.000 -0.297 0.000 1.219 110 F HN 0.538 nan 8.300 nan 0.000 0.445 111 F N 6.466 126.032 119.950 -0.641 0.000 2.585 111 F HA 0.366 4.893 4.527 -0.000 0.000 0.319 111 F C -1.671 173.866 175.800 -0.439 0.000 1.165 111 F CA -0.932 56.831 58.000 -0.395 0.000 0.949 111 F CB 1.663 40.438 39.000 -0.375 0.000 1.218 111 F HN 0.432 nan 8.300 nan 0.000 0.453 112 Y N 3.239 123.516 120.300 -0.037 0.000 2.338 112 Y HA 0.713 5.263 4.550 -0.001 0.000 0.333 112 Y C -0.727 175.215 175.900 0.070 0.000 0.968 112 Y CA -0.771 57.349 58.100 0.035 0.000 1.123 112 Y CB 1.549 40.133 38.460 0.207 0.000 1.165 112 Y HN 0.619 nan 8.280 nan 0.000 0.452 113 S N 5.910 121.181 115.700 -0.713 0.000 2.607 113 S HA 0.977 5.447 4.470 -0.001 0.000 0.273 113 S C -1.324 172.883 174.600 -0.654 0.000 1.148 113 S CA -1.167 56.606 58.200 -0.711 0.000 0.833 113 S CB 2.854 65.778 63.200 -0.460 0.000 1.130 113 S HN 1.001 nan 8.310 nan 0.000 0.470 114 R N -0.170 119.941 120.500 -0.649 0.000 2.739 114 R HA 0.499 4.839 4.340 -0.001 0.000 0.266 114 R C -1.652 174.463 176.300 -0.307 0.000 1.044 114 R CA -1.080 54.819 56.100 -0.335 0.000 0.885 114 R CB 0.961 31.043 30.300 -0.364 0.000 1.260 114 R HN 0.737 nan 8.270 nan 0.000 0.477 115 K N 1.483 121.874 120.400 -0.014 0.000 2.107 115 K HA 0.152 4.472 4.320 -0.001 0.000 0.251 115 K C -0.254 176.221 176.600 -0.209 0.000 1.012 115 K CA -0.611 55.706 56.287 0.051 0.000 0.920 115 K CB 0.592 33.223 32.500 0.218 0.000 1.033 115 K HN 0.776 nan 8.250 nan 0.000 0.478 116 N N 1.678 120.276 118.700 -0.170 0.000 2.454 116 N HA -0.058 4.681 4.740 -0.001 0.000 0.254 116 N C -0.653 174.793 175.510 -0.107 0.000 1.228 116 N CA 0.281 53.253 53.050 -0.129 0.000 0.900 116 N CB 0.124 38.589 38.487 -0.037 0.000 1.089 116 N HN 0.174 nan 8.380 nan 0.000 0.449 117 F N 0.605 120.586 119.950 0.053 0.000 2.380 117 F HA 0.246 4.773 4.527 -0.001 0.000 0.325 117 F C 2.062 177.843 175.800 -0.032 0.000 1.136 117 F CA -0.843 57.142 58.000 -0.023 0.000 1.171 117 F CB 0.463 39.442 39.000 -0.035 0.000 1.230 117 F HN 0.394 nan 8.300 nan 0.000 0.554 118 M N 0.388 120.078 119.600 0.151 0.000 2.193 118 M HA -0.028 4.451 4.480 -0.001 0.000 0.265 118 M C 0.336 176.627 176.300 -0.016 0.000 1.071 118 M CA 1.517 56.848 55.300 0.051 0.000 1.140 118 M CB 0.026 32.636 32.600 0.016 0.000 1.369 118 M HN 0.199 nan 8.290 nan 0.000 0.423 119 K N -0.018 120.318 120.400 -0.108 0.000 2.679 119 K HA 0.291 4.610 4.320 -0.001 0.000 0.188 119 K C -2.264 174.225 176.600 -0.184 0.000 1.055 119 K CA -1.412 54.702 56.287 -0.287 0.000 1.006 119 K CB 0.827 32.858 32.500 -0.781 0.000 1.317 119 K HN -0.104 nan 8.250 nan 0.000 0.584 120 P HA -0.186 nan 4.420 nan 0.000 0.216 120 P C 1.305 178.654 177.300 0.082 0.000 1.150 120 P CA 1.253 64.442 63.100 0.149 0.000 0.837 120 P CB 0.312 32.128 31.700 0.193 0.000 0.786 121 S N -2.168 113.575 115.700 0.073 0.000 2.555 121 S HA -0.147 4.323 4.470 -0.001 0.000 0.230 121 S C 1.580 176.300 174.600 0.199 0.000 0.978 121 S CA 0.704 58.981 58.200 0.128 0.000 0.934 121 S CB -1.483 61.801 63.200 0.139 0.000 0.766 121 S HN 0.386 nan 8.310 nan 0.000 0.533 122 H N 0.326 119.358 119.070 -0.063 0.000 2.551 122 H HA 0.223 4.778 4.556 -0.001 0.000 0.266 122 H C 0.476 175.728 175.328 -0.127 0.000 0.964 122 H CA -0.077 55.912 56.048 -0.099 0.000 1.180 122 H CB 0.256 29.936 29.762 -0.137 0.000 1.408 122 H HN 0.428 nan 8.280 nan 0.000 0.563 123 Q N 0.936 120.727 119.800 -0.015 0.000 2.306 123 Q HA 0.266 4.605 4.340 -0.001 0.000 0.241 123 Q C 0.527 176.532 176.000 0.009 0.000 0.948 123 Q CA -0.217 55.543 55.803 -0.072 0.000 0.886 123 Q CB 1.712 30.381 28.738 -0.116 0.000 1.227 123 Q HN 0.329 nan 8.270 nan 0.000 0.457 124 G N 0.046 108.855 108.800 0.015 0.000 2.509 124 G HA2 0.321 4.280 3.960 -0.001 0.000 0.328 124 G HA3 0.321 4.280 3.960 -0.001 0.000 0.328 124 G C -1.266 173.685 174.900 0.086 0.000 1.194 124 G CA -0.565 44.569 45.100 0.056 0.000 0.967 124 G HN 0.535 nan 8.290 nan 0.000 0.488 125 Y N 1.684 121.971 120.300 -0.023 0.000 2.702 125 Y HA 0.261 4.810 4.550 -0.001 0.000 0.336 125 Y C -1.382 174.432 175.900 -0.143 0.000 1.235 125 Y CA -1.072 56.984 58.100 -0.073 0.000 1.492 125 Y CB 1.296 39.724 38.460 -0.053 0.000 1.308 125 Y HN 0.279 nan 8.280 nan 0.000 0.589 126 P HA 0.091 nan 4.420 nan 0.000 0.243 126 P C -0.681 176.104 177.300 -0.859 0.000 1.672 126 P CA 0.550 62.783 63.100 -1.445 0.000 1.000 126 P CB 0.054 30.604 31.700 -1.916 0.000 1.562 127 H N -0.231 118.675 119.070 -0.273 0.000 2.475 127 H HA 0.306 4.862 4.556 -0.001 0.000 0.276 127 H C 1.304 176.671 175.328 0.064 0.000 1.126 127 H CA -0.226 55.786 56.048 -0.059 0.000 1.023 127 H CB 0.472 30.240 29.762 0.011 0.000 1.669 127 H HN 0.178 nan 8.280 nan 0.000 0.573 128 R N 1.150 121.711 120.500 0.102 0.000 2.235 128 R HA -0.038 4.302 4.340 -0.001 0.000 0.213 128 R C -0.171 176.210 176.300 0.135 0.000 1.059 128 R CA 0.735 56.908 56.100 0.122 0.000 0.997 128 R CB 0.152 30.509 30.300 0.096 0.000 0.884 128 R HN 0.473 nan 8.270 nan 0.000 0.462 129 N N -3.572 115.192 118.700 0.108 0.000 3.322 129 N HA -0.066 4.673 4.740 -0.001 0.000 0.233 129 N C -0.335 175.194 175.510 0.032 0.000 1.399 129 N CA -0.715 52.381 53.050 0.076 0.000 0.894 129 N CB -0.143 38.371 38.487 0.047 0.000 1.440 129 N HN -0.258 nan 8.380 nan 0.000 0.503 130 F N 0.466 120.244 119.950 -0.287 0.000 2.216 130 F HA -0.020 4.507 4.527 -0.000 0.000 0.300 130 F C 2.285 177.956 175.800 -0.215 0.000 1.085 130 F CA 1.650 59.416 58.000 -0.390 0.000 1.326 130 F CB -0.147 38.282 39.000 -0.951 0.000 1.027 130 F HN 0.772 nan 8.300 nan 0.000 0.497 131 Q N 0.737 120.406 119.800 -0.219 0.000 2.170 131 Q HA -0.229 4.111 4.340 -0.001 0.000 0.203 131 Q C 2.191 178.065 176.000 -0.211 0.000 0.976 131 Q CA 2.064 57.724 55.803 -0.238 0.000 0.858 131 Q CB -0.457 28.216 28.738 -0.107 0.000 0.907 131 Q HN 0.628 nan 8.270 nan 0.000 0.433 132 E N -0.496 119.614 120.200 -0.150 0.000 2.152 132 E HA -0.162 4.187 4.350 -0.001 0.000 0.192 132 E C 1.462 177.924 176.600 -0.230 0.000 0.983 132 E CA 0.901 57.226 56.400 -0.125 0.000 0.818 132 E CB 0.091 29.749 29.700 -0.069 0.000 0.758 132 E HN 0.504 nan 8.360 nan 0.000 0.467 133 E N 0.339 120.364 120.200 -0.293 0.000 2.107 133 E HA -0.140 4.210 4.350 -0.001 0.000 0.191 133 E C 2.144 178.507 176.600 -0.395 0.000 0.982 133 E CA 0.923 57.098 56.400 -0.375 0.000 0.809 133 E CB 0.003 29.598 29.700 -0.174 0.000 0.756 133 E HN 0.357 nan 8.360 nan 0.000 0.459 134 I N 1.351 121.636 120.570 -0.475 0.000 2.142 134 I HA -0.284 3.885 4.170 -0.001 0.000 0.240 134 I C 2.181 178.170 176.117 -0.213 0.000 1.078 134 I CA 1.413 62.489 61.300 -0.373 0.000 1.343 134 I CB -0.266 37.490 38.000 -0.407 0.000 1.046 134 I HN 0.086 nan 8.210 nan 0.000 0.405 135 E N 0.323 120.423 120.200 -0.167 0.000 2.110 135 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 135 E C 2.025 178.567 176.600 -0.098 0.000 0.988 135 E CA 1.319 57.659 56.400 -0.100 0.000 0.804 135 E CB -0.186 29.477 29.700 -0.060 0.000 0.745 135 E HN 0.420 nan 8.360 nan 0.000 0.458 136 F N 0.999 120.783 119.950 -0.277 0.000 2.134 136 F HA -0.145 4.381 4.527 -0.000 0.000 0.299 136 F C 1.803 177.400 175.800 -0.338 0.000 1.097 136 F CA 1.239 59.059 58.000 -0.301 0.000 1.264 136 F CB 0.015 38.754 39.000 -0.436 0.000 1.001 136 F HN -0.080 nan 8.300 nan 0.000 0.479 137 L N 0.098 121.193 121.223 -0.213 0.000 2.156 137 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 137 L C 1.986 178.691 176.870 -0.275 0.000 1.095 137 L CA 0.820 55.425 54.840 -0.391 0.000 0.770 137 L CB -0.745 40.764 42.059 -0.916 0.000 0.914 137 L HN 0.120 nan 8.230 nan 0.000 0.439 138 N N 0.289 118.890 118.700 -0.166 0.000 2.381 138 N HA -0.097 4.642 4.740 -0.001 0.000 0.182 138 N C 1.695 177.119 175.510 -0.142 0.000 1.025 138 N CA 1.215 54.238 53.050 -0.046 0.000 0.888 138 N CB -0.081 38.393 38.487 -0.021 0.000 0.965 138 N HN 0.278 nan 8.380 nan 0.000 0.438 139 A N -0.303 122.366 122.820 -0.251 0.000 2.206 139 A HA 0.131 4.451 4.320 -0.001 0.000 0.211 139 A C 1.958 179.324 177.584 -0.364 0.000 1.158 139 A CA 0.438 52.303 52.037 -0.287 0.000 0.761 139 A CB -0.140 18.656 19.000 -0.341 0.000 0.801 139 A HN 0.204 nan 8.150 nan 0.000 0.473 140 I N -2.639 117.651 120.570 -0.466 0.000 3.300 140 I HA 0.215 4.384 4.170 -0.001 0.000 0.279 140 I C -0.335 175.367 176.117 -0.692 0.000 1.172 140 I CA 0.209 61.102 61.300 -0.677 0.000 1.431 140 I CB 0.333 37.736 38.000 -0.995 0.000 1.240 140 I HN 0.140 nan 8.210 nan 0.000 0.453 141 F N 1.577 121.412 119.950 -0.191 0.000 2.508 141 F HA 0.401 4.927 4.527 -0.001 0.000 0.325 141 F C -1.735 173.997 175.800 -0.112 0.000 1.090 141 F CA -2.276 55.632 58.000 -0.154 0.000 0.945 141 F CB 0.661 39.544 39.000 -0.194 0.000 1.156 141 F HN -0.249 nan 8.300 nan 0.000 0.463 142 P HA -0.007 nan 4.420 nan 0.000 0.238 142 P C -0.034 177.245 177.300 -0.034 0.000 1.183 142 P CA 0.707 63.814 63.100 0.012 0.000 0.813 142 P CB 0.331 32.033 31.700 0.003 0.000 0.944 143 N N 0.449 119.096 118.700 -0.088 0.000 2.546 143 N HA 0.155 4.895 4.740 -0.001 0.000 0.286 143 N C 0.478 175.809 175.510 -0.299 0.000 1.259 143 N CA -0.417 52.509 53.050 -0.207 0.000 0.939 143 N CB -0.381 37.918 38.487 -0.314 0.000 1.243 143 N HN -0.129 nan 8.380 nan 0.000 0.511 144 G N -0.443 108.220 108.800 -0.228 0.000 2.476 144 G HA2 0.588 4.548 3.960 -0.001 0.000 0.269 144 G HA3 0.588 4.548 3.960 -0.001 0.000 0.269 144 G C -0.890 173.680 174.900 -0.551 0.000 1.195 144 G CA -0.482 44.324 45.100 -0.490 0.000 0.843 144 G HN 0.492 nan 8.290 nan 0.000 0.545 145 A N 0.257 122.620 122.820 -0.762 0.000 2.402 145 A HA 0.800 5.119 4.320 -0.001 0.000 0.291 145 A C -0.112 177.083 177.584 -0.649 0.000 1.051 145 A CA -0.015 51.697 52.037 -0.543 0.000 0.716 145 A CB 1.293 20.156 19.000 -0.228 0.000 1.223 145 A HN 1.806 nan 8.150 nan 0.000 0.425 146 A N 1.844 124.284 122.820 -0.634 0.000 2.340 146 A HA 0.920 5.239 4.320 -0.001 0.000 0.331 146 A C -1.201 176.083 177.584 -0.500 0.000 1.140 146 A CA -0.375 51.480 52.037 -0.303 0.000 0.801 146 A CB 0.662 19.610 19.000 -0.086 0.000 1.234 146 A HN 0.918 nan 8.150 nan 0.000 0.469 147 Y N -0.709 119.738 120.300 0.245 0.000 2.562 147 Y HA 0.559 5.109 4.550 -0.001 0.000 0.345 147 Y C -0.207 175.778 175.900 0.142 0.000 1.045 147 Y CA -0.816 57.393 58.100 0.182 0.000 1.028 147 Y CB 2.034 40.588 38.460 0.157 0.000 1.297 147 Y HN 0.786 nan 8.280 nan 0.000 0.463 148 C N 5.282 124.742 119.300 0.267 0.000 2.322 148 C HA 0.741 5.200 4.460 -0.001 0.000 0.324 148 C C -1.084 173.887 174.990 -0.031 0.000 1.249 148 C CA -0.766 58.297 59.018 0.075 0.000 1.453 148 C CB -0.907 26.931 27.740 0.164 0.000 2.145 148 C HN 0.687 nan 8.230 nan 0.000 0.466 149 M N 5.292 124.781 119.600 -0.186 0.000 2.363 149 M HA 0.615 5.095 4.480 -0.001 0.000 0.343 149 M C 0.718 176.561 176.300 -0.763 0.000 1.165 149 M CA 0.516 55.620 55.300 -0.327 0.000 1.046 149 M CB 0.658 33.145 32.600 -0.188 0.000 1.648 149 M HN 1.202 nan 8.290 nan 0.000 0.452 150 G N 2.382 110.854 108.800 -0.546 0.000 2.698 150 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.225 150 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.225 150 G C -0.649 174.176 174.900 -0.125 0.000 1.345 150 G CA -0.849 44.056 45.100 -0.325 0.000 0.871 150 G HN 0.814 nan 8.290 nan 0.000 0.540 151 R N 0.387 120.874 120.500 -0.021 0.000 2.345 151 R HA 0.345 4.685 4.340 -0.001 0.000 0.331 151 R C 1.398 177.686 176.300 -0.019 0.000 1.067 151 R CA -0.180 55.919 56.100 -0.002 0.000 0.962 151 R CB -0.227 30.091 30.300 0.030 0.000 0.987 151 R HN 0.492 nan 8.270 nan 0.000 0.451 152 M N 3.523 123.117 119.600 -0.011 0.000 2.252 152 M HA -0.106 4.374 4.480 -0.001 0.000 0.321 152 M C 0.696 177.015 176.300 0.030 0.000 1.070 152 M CA 0.672 55.979 55.300 0.012 0.000 1.143 152 M CB 0.261 32.887 32.600 0.042 0.000 1.498 152 M HN 0.705 nan 8.290 nan 0.000 0.445 153 N N 0.272 119.002 118.700 0.050 0.000 2.708 153 N HA -0.172 4.568 4.740 -0.001 0.000 0.249 153 N C -0.572 174.966 175.510 0.046 0.000 1.097 153 N CA 1.086 54.170 53.050 0.056 0.000 0.710 153 N CB -0.838 37.682 38.487 0.055 0.000 1.032 153 N HN 0.728 nan 8.380 nan 0.000 0.551 154 S N -1.133 114.590 115.700 0.037 0.000 3.211 154 S HA 0.312 4.781 4.470 -0.001 0.000 0.320 154 S C -1.672 172.954 174.600 0.044 0.000 1.225 154 S CA -0.699 57.528 58.200 0.044 0.000 1.044 154 S CB 0.553 63.779 63.200 0.043 0.000 1.410 154 S HN 0.093 nan 8.310 nan 0.000 0.640 155 D N 1.392 121.833 120.400 0.069 0.000 2.359 155 D HA 0.415 5.055 4.640 -0.001 0.000 0.250 155 D C 0.059 176.432 176.300 0.122 0.000 1.264 155 D CA 0.207 54.270 54.000 0.104 0.000 0.911 155 D CB -0.150 40.727 40.800 0.129 0.000 1.056 155 D HN 0.693 nan 8.370 nan 0.000 0.499 156 C N 1.368 120.665 119.300 -0.005 0.000 3.161 156 C HA 0.831 5.291 4.460 -0.001 0.000 0.330 156 C C -1.286 173.551 174.990 -0.255 0.000 1.396 156 C CA -1.240 57.653 59.018 -0.208 0.000 1.536 156 C CB 0.530 28.046 27.740 -0.372 0.000 1.978 156 C HN 0.720 nan 8.230 nan 0.000 0.454 157 W N 0.546 121.401 121.300 -0.742 0.000 2.998 157 W HA 0.706 5.365 4.660 -0.001 0.000 0.335 157 W C -2.116 173.963 176.519 -0.735 0.000 1.110 157 W CA -0.552 56.446 57.345 -0.578 0.000 1.230 157 W CB 1.329 30.674 29.460 -0.192 0.000 1.405 157 W HN 0.757 nan 8.180 nan 0.000 0.493 158 Y N 5.532 125.223 120.300 -1.015 0.000 2.446 158 Y HA 0.732 5.282 4.550 -0.001 0.000 0.338 158 Y C -0.570 174.469 175.900 -1.435 0.000 1.055 158 Y CA -1.241 56.096 58.100 -1.273 0.000 1.101 158 Y CB 1.815 39.193 38.460 -1.803 0.000 1.221 158 Y HN 0.334 nan 8.280 nan 0.000 0.460 159 L N 3.214 124.049 121.223 -0.647 0.000 2.455 159 L HA 0.550 4.889 4.340 -0.001 0.000 0.264 159 L C -2.310 174.752 176.870 0.320 0.000 0.968 159 L CA -0.868 53.786 54.840 -0.310 0.000 0.827 159 L CB 1.761 43.579 42.059 -0.401 0.000 1.317 159 L HN 0.578 nan 8.230 nan 0.000 0.407 160 Y N 3.505 123.980 120.300 0.292 0.000 2.326 160 Y HA 0.732 5.281 4.550 -0.001 0.000 0.329 160 Y C -0.654 175.398 175.900 0.253 0.000 0.973 160 Y CA -0.149 58.147 58.100 0.328 0.000 1.162 160 Y CB 1.738 40.443 38.460 0.409 0.000 1.147 160 Y HN 0.786 nan 8.280 nan 0.000 0.456 161 T N 5.920 120.440 114.554 -0.057 0.000 2.887 161 T HA 0.626 4.975 4.350 -0.001 0.000 0.292 161 T C -1.455 173.040 174.700 -0.340 0.000 1.087 161 T CA -0.705 61.322 62.100 -0.121 0.000 1.009 161 T CB 0.847 69.532 68.868 -0.304 0.000 1.203 161 T HN 0.587 nan 8.240 nan 0.000 0.518 162 L N 2.764 123.768 121.223 -0.366 0.000 2.295 162 L HA 0.461 4.800 4.340 -0.001 0.000 0.285 162 L C -0.405 176.123 176.870 -0.570 0.000 1.035 162 L CA -0.870 53.614 54.840 -0.595 0.000 0.806 162 L CB 1.389 42.948 42.059 -0.834 0.000 1.214 162 L HN 0.619 nan 8.230 nan 0.000 0.426 163 D N 2.751 122.830 120.400 -0.536 0.000 2.347 163 D HA 0.357 4.997 4.640 -0.001 0.000 0.235 163 D C -0.718 175.336 176.300 -0.411 0.000 1.149 163 D CA 0.043 53.855 54.000 -0.313 0.000 0.850 163 D CB 0.507 41.209 40.800 -0.164 0.000 1.061 163 D HN 0.023 nan 8.370 nan 0.000 0.487 173 P HA 0.193 nan 4.420 nan 0.000 0.268 173 P C -1.082 176.260 177.300 0.070 0.000 1.204 173 P CA 0.514 63.637 63.100 0.039 0.000 0.768 173 P CB 0.837 32.559 31.700 0.037 0.000 0.842 174 D N 1.141 121.600 120.400 0.098 0.000 2.736 174 D HA 0.359 4.998 4.640 -0.001 0.000 0.223 174 D C -1.467 174.981 176.300 0.246 0.000 1.231 174 D CA -0.240 53.866 54.000 0.176 0.000 0.818 174 D CB 1.429 42.384 40.800 0.257 0.000 1.587 174 D HN 0.357 nan 8.370 nan 0.000 0.463 175 Q N 0.976 120.899 119.800 0.205 0.000 2.527 175 Q HA 0.563 4.902 4.340 -0.001 0.000 0.280 175 Q C -1.694 174.339 176.000 0.056 0.000 0.977 175 Q CA -0.744 55.170 55.803 0.186 0.000 0.837 175 Q CB 1.298 30.144 28.738 0.179 0.000 1.454 175 Q HN 0.357 nan 8.270 nan 0.000 0.387 176 T N 1.851 116.410 114.554 0.009 0.000 2.971 176 T HA 0.577 4.926 4.350 -0.001 0.000 0.304 176 T C -1.221 173.396 174.700 -0.138 0.000 1.038 176 T CA -0.569 61.483 62.100 -0.080 0.000 1.007 176 T CB 1.338 70.156 68.868 -0.084 0.000 1.055 176 T HN 0.564 nan 8.240 nan 0.000 0.451 177 L N 2.634 123.718 121.223 -0.232 0.000 2.365 177 L HA 0.726 5.066 4.340 -0.001 0.000 0.273 177 L C -0.845 175.948 176.870 -0.129 0.000 1.000 177 L CA -0.194 54.485 54.840 -0.269 0.000 0.819 177 L CB 1.568 43.366 42.059 -0.434 0.000 1.284 177 L HN 0.634 nan 8.230 nan 0.000 0.418 178 E N 5.472 125.623 120.200 -0.081 0.000 2.248 178 E HA 0.546 4.895 4.350 -0.001 0.000 0.267 178 E C -1.349 175.269 176.600 0.029 0.000 0.877 178 E CA -0.543 55.858 56.400 0.002 0.000 0.759 178 E CB 2.657 32.372 29.700 0.025 0.000 1.182 178 E HN 0.514 nan 8.360 nan 0.000 0.418 179 I N 3.798 124.436 120.570 0.113 0.000 2.439 179 I HA 0.261 4.431 4.170 -0.001 0.000 0.283 179 I C -0.832 175.297 176.117 0.020 0.000 1.023 179 I CA -0.529 60.808 61.300 0.063 0.000 1.100 179 I CB 0.954 38.946 38.000 -0.013 0.000 1.238 179 I HN 0.292 nan 8.210 nan 0.000 0.445 180 L N 6.912 128.162 121.223 0.046 0.000 2.277 180 L HA 0.559 4.898 4.340 -0.001 0.000 0.284 180 L C -0.356 176.489 176.870 -0.042 0.000 1.028 180 L CA -0.289 54.544 54.840 -0.012 0.000 0.835 180 L CB 0.850 43.022 42.059 0.190 0.000 1.215 180 L HN 0.553 nan 8.230 nan 0.000 0.425 181 M N 2.079 121.499 119.600 -0.300 0.000 2.363 181 M HA 0.519 4.999 4.480 -0.001 0.000 0.343 181 M C -0.253 175.949 176.300 -0.164 0.000 1.165 181 M CA -0.025 55.172 55.300 -0.172 0.000 1.046 181 M CB 2.159 34.616 32.600 -0.239 0.000 1.648 181 M HN 0.460 nan 8.290 nan 0.000 0.452 182 S N 0.379 116.130 115.700 0.085 0.000 2.661 182 S HA 0.411 4.880 4.470 -0.001 0.000 0.285 182 S C -0.861 173.841 174.600 0.169 0.000 1.138 182 S CA -1.016 57.294 58.200 0.184 0.000 0.855 182 S CB 1.677 65.034 63.200 0.263 0.000 1.136 182 S HN 0.782 nan 8.310 nan 0.000 0.484 183 E N 0.416 120.717 120.200 0.169 0.000 2.252 183 E HA -0.208 4.141 4.350 -0.001 0.000 0.218 183 E C -0.990 175.694 176.600 0.140 0.000 1.253 183 E CA 0.091 56.578 56.400 0.146 0.000 0.705 183 E CB -1.573 28.215 29.700 0.146 0.000 1.172 183 E HN 0.305 nan 8.360 nan 0.000 0.369 184 L N 0.487 121.788 121.223 0.130 0.000 2.453 184 L HA 0.176 4.516 4.340 -0.001 0.000 0.261 184 L C 1.045 177.991 176.870 0.128 0.000 1.179 184 L CA -0.229 54.692 54.840 0.136 0.000 0.813 184 L CB 0.326 42.466 42.059 0.135 0.000 1.110 184 L HN 0.071 nan 8.230 nan 0.000 0.466 185 D N 2.867 123.344 120.400 0.129 0.000 2.434 185 D HA -0.005 4.635 4.640 -0.001 0.000 0.252 185 D C -1.486 174.877 176.300 0.105 0.000 1.185 185 D CA -1.439 52.621 54.000 0.100 0.000 0.886 185 D CB 1.187 42.039 40.800 0.087 0.000 1.148 185 D HN 0.261 nan 8.370 nan 0.000 0.483 186 P HA -0.170 nan 4.420 nan 0.000 0.219 186 P C 0.943 178.279 177.300 0.060 0.000 1.146 186 P CA 1.004 64.148 63.100 0.074 0.000 0.808 186 P CB 0.195 31.919 31.700 0.039 0.000 0.779 187 A N -0.158 122.686 122.820 0.040 0.000 1.969 187 A HA -0.053 4.266 4.320 -0.001 0.000 0.218 187 A C 2.388 179.987 177.584 0.024 0.000 1.169 187 A CA 1.426 53.471 52.037 0.013 0.000 0.635 187 A CB -1.376 17.624 19.000 0.000 0.000 0.810 187 A HN 0.099 nan 8.150 nan 0.000 0.445 188 V N -0.328 119.630 119.914 0.073 0.000 2.591 188 V HA -0.155 3.965 4.120 -0.001 0.000 0.249 188 V C 2.433 178.662 176.094 0.227 0.000 1.053 188 V CA 1.430 63.797 62.300 0.112 0.000 1.068 188 V CB -0.541 31.377 31.823 0.158 0.000 0.689 188 V HN 0.472 nan 8.190 nan 0.000 0.462 189 M N -0.023 119.743 119.600 0.277 0.000 2.476 189 M HA -0.089 4.391 4.480 -0.001 0.000 0.262 189 M C 1.850 178.391 176.300 0.401 0.000 1.079 189 M CA 1.265 56.826 55.300 0.434 0.000 1.104 189 M CB -1.186 31.614 32.600 0.333 0.000 1.409 189 M HN 0.427 nan 8.290 nan 0.000 0.467 190 D N 0.524 121.030 120.400 0.177 0.000 2.218 190 D HA -0.173 4.466 4.640 -0.001 0.000 0.204 190 D C 1.824 178.151 176.300 0.045 0.000 0.976 190 D CA 1.097 55.149 54.000 0.087 0.000 0.853 190 D CB 0.184 40.948 40.800 -0.059 0.000 0.939 190 D HN 0.449 nan 8.370 nan 0.000 0.481 191 Q N -1.025 118.647 119.800 -0.213 0.000 2.364 191 Q HA -0.101 4.239 4.340 -0.001 0.000 0.209 191 Q C 0.594 176.259 176.000 -0.558 0.000 0.977 191 Q CA 0.641 56.147 55.803 -0.495 0.000 0.885 191 Q CB -0.077 28.120 28.738 -0.902 0.000 0.941 191 Q HN 0.417 nan 8.270 nan 0.000 0.464 192 F N -0.832 119.218 119.950 0.167 0.000 2.713 192 F HA 0.211 4.737 4.527 -0.001 0.000 0.294 192 F C -0.361 175.490 175.800 0.086 0.000 1.152 192 F CA -0.432 57.640 58.000 0.119 0.000 1.385 192 F CB -0.011 39.038 39.000 0.080 0.000 0.981 192 F HN -0.089 nan 8.300 nan 0.000 0.514 193 Y N 0.148 120.519 120.300 0.118 0.000 2.352 193 Y HA 0.442 4.992 4.550 -0.001 0.000 0.339 193 Y C 0.487 176.432 175.900 0.075 0.000 0.992 193 Y CA -1.502 56.664 58.100 0.110 0.000 1.100 193 Y CB 1.123 39.624 38.460 0.067 0.000 1.192 193 Y HN -0.093 nan 8.280 nan 0.000 0.458 194 M N 4.480 124.200 119.600 0.199 0.000 2.260 194 M HA 0.085 4.565 4.480 -0.001 0.000 0.348 194 M C -0.583 175.788 176.300 0.118 0.000 1.342 194 M CA 1.099 56.479 55.300 0.133 0.000 1.040 194 M CB 0.199 32.863 32.600 0.106 0.000 1.810 194 M HN 0.558 nan 8.290 nan 0.000 0.453 195 K N 1.710 122.155 120.400 0.076 0.000 2.435 195 K HA 0.337 4.656 4.320 -0.001 0.000 0.251 195 K C -1.312 175.308 176.600 0.034 0.000 0.954 195 K CA -1.073 55.244 56.287 0.050 0.000 0.820 195 K CB 1.670 34.188 32.500 0.030 0.000 1.292 195 K HN 0.507 nan 8.250 nan 0.000 0.436 196 D N 0.820 121.236 120.400 0.026 0.000 2.458 196 D HA 0.075 4.714 4.640 -0.001 0.000 0.243 196 D C 1.163 177.470 176.300 0.013 0.000 1.146 196 D CA 1.336 55.347 54.000 0.019 0.000 0.877 196 D CB 1.011 41.821 40.800 0.016 0.000 1.176 196 D HN 0.831 nan 8.370 nan 0.000 0.461 197 G N 1.461 110.268 108.800 0.012 0.000 2.162 197 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.260 197 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.260 197 G C 0.191 175.095 174.900 0.007 0.000 0.976 197 G CA 0.208 45.313 45.100 0.008 0.000 0.655 197 G HN 0.487 nan 8.290 nan 0.000 0.533 198 V N 2.116 122.037 119.914 0.011 0.000 2.350 198 V HA 0.652 4.771 4.120 -0.001 0.000 0.285 198 V C 0.844 176.950 176.094 0.021 0.000 1.014 198 V CA -0.080 62.227 62.300 0.011 0.000 0.831 198 V CB 1.185 33.011 31.823 0.005 0.000 1.000 198 V HN 0.683 nan 8.190 nan 0.000 0.433 199 T N 2.116 116.683 114.554 0.021 0.000 2.847 199 T HA 0.598 4.947 4.350 -0.001 0.000 0.279 199 T C 1.418 176.149 174.700 0.052 0.000 0.984 199 T CA 0.117 62.233 62.100 0.026 0.000 0.988 199 T CB 1.789 70.667 68.868 0.016 0.000 1.040 199 T HN 0.669 nan 8.240 nan 0.000 0.528 200 A N 0.509 123.361 122.820 0.054 0.000 1.933 200 A HA -0.044 4.276 4.320 -0.001 0.000 0.218 200 A C 2.346 180.016 177.584 0.143 0.000 1.175 200 A CA 1.926 54.033 52.037 0.117 0.000 0.628 200 A CB -0.967 18.040 19.000 0.012 0.000 0.814 200 A HN 0.972 nan 8.150 nan 0.000 0.444 201 K N -0.415 120.028 120.400 0.072 0.000 2.057 201 K HA -0.194 4.125 4.320 -0.001 0.000 0.207 201 K C 1.430 178.072 176.600 0.069 0.000 1.049 201 K CA 1.686 58.013 56.287 0.066 0.000 0.931 201 K CB -0.179 32.341 32.500 0.033 0.000 0.714 201 K HN 0.407 nan 8.250 nan 0.000 0.440 202 D N 0.136 120.566 120.400 0.050 0.000 2.092 202 D HA -0.160 4.480 4.640 -0.001 0.000 0.193 202 D C 1.973 178.290 176.300 0.028 0.000 0.994 202 D CA 1.365 55.383 54.000 0.030 0.000 0.828 202 D CB -0.286 40.522 40.800 0.015 0.000 0.963 202 D HN 0.045 nan 8.370 nan 0.000 0.450 203 V N 1.163 121.104 119.914 0.046 0.000 2.295 203 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 203 V C 2.544 178.664 176.094 0.044 0.000 1.049 203 V CA 1.972 64.277 62.300 0.008 0.000 1.024 203 V CB -0.942 30.900 31.823 0.032 0.000 0.648 203 V HN 0.216 nan 8.190 nan 0.000 0.447 204 T N -0.454 114.195 114.554 0.159 0.000 2.737 204 T HA -0.273 4.077 4.350 -0.001 0.000 0.269 204 T C 2.021 176.786 174.700 0.110 0.000 1.040 204 T CA 2.039 64.253 62.100 0.190 0.000 1.142 204 T CB -0.231 68.785 68.868 0.246 0.000 0.861 204 T HN 0.442 nan 8.240 nan 0.000 0.456 205 R N 0.696 121.240 120.500 0.073 0.000 2.055 205 R HA -0.048 4.291 4.340 -0.001 0.000 0.226 205 R C 2.324 178.629 176.300 0.008 0.000 1.135 205 R CA 1.070 57.197 56.100 0.044 0.000 0.959 205 R CB -0.005 30.316 30.300 0.035 0.000 0.854 205 R HN 0.237 nan 8.270 nan 0.000 0.431 206 E N 0.736 120.927 120.200 -0.015 0.000 2.153 206 E HA -0.135 4.215 4.350 -0.001 0.000 0.194 206 E C 1.872 178.427 176.600 -0.074 0.000 0.988 206 E CA 1.570 57.941 56.400 -0.047 0.000 0.811 206 E CB -0.129 29.534 29.700 -0.062 0.000 0.746 206 E HN 0.458 nan 8.360 nan 0.000 0.466 207 S N -0.790 114.863 115.700 -0.079 0.000 2.453 207 S HA 0.095 4.564 4.470 -0.001 0.000 0.231 207 S C 1.729 176.266 174.600 -0.106 0.000 1.005 207 S CA 0.958 59.099 58.200 -0.099 0.000 0.949 207 S CB 0.156 63.336 63.200 -0.033 0.000 0.774 207 S HN 0.348 nan 8.310 nan 0.000 0.510 208 G N 1.011 109.773 108.800 -0.064 0.000 2.195 208 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.224 208 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.224 208 G C 0.663 175.543 174.900 -0.034 0.000 0.990 208 G CA 0.184 45.240 45.100 -0.073 0.000 0.639 208 G HN 0.509 nan 8.290 nan 0.000 0.514 209 I N 0.430 121.014 120.570 0.022 0.000 2.127 209 I HA -0.190 3.980 4.170 -0.001 0.000 0.241 209 I C 2.776 179.083 176.117 0.317 0.000 1.075 209 I CA 1.929 63.335 61.300 0.177 0.000 1.334 209 I CB -0.360 37.790 38.000 0.250 0.000 1.040 209 I HN 0.299 nan 8.210 nan 0.000 0.405 210 R N 0.955 121.604 120.500 0.249 0.000 2.133 210 R HA -0.235 4.104 4.340 -0.001 0.000 0.247 210 R C 1.074 177.534 176.300 0.266 0.000 1.151 210 R CA 2.136 58.404 56.100 0.279 0.000 0.971 210 R CB -0.226 30.172 30.300 0.162 0.000 0.866 210 R HN 0.384 nan 8.270 nan 0.000 0.447 211 D N 0.101 120.582 120.400 0.136 0.000 2.339 211 D HA 0.008 4.647 4.640 -0.001 0.000 0.217 211 D C 1.643 177.926 176.300 -0.029 0.000 1.050 211 D CA 0.122 54.153 54.000 0.052 0.000 0.856 211 D CB 0.168 40.971 40.800 0.006 0.000 0.922 211 D HN 0.298 nan 8.370 nan 0.000 0.518 212 L N -0.123 121.078 121.223 -0.038 0.000 2.083 212 L HA -0.035 4.305 4.340 -0.001 0.000 0.209 212 L C 0.910 177.555 176.870 -0.374 0.000 1.083 212 L CA 1.104 55.815 54.840 -0.215 0.000 0.752 212 L CB 0.034 41.972 42.059 -0.200 0.000 0.899 212 L HN -0.038 nan 8.230 nan 0.000 0.433 213 I N -0.400 119.863 120.570 -0.513 0.000 2.583 213 I HA 0.252 4.422 4.170 -0.001 0.000 0.276 213 I C -2.413 173.626 176.117 -0.131 0.000 1.089 213 I CA -1.754 59.247 61.300 -0.498 0.000 1.103 213 I CB 1.552 38.901 38.000 -1.086 0.000 1.209 213 I HN -0.213 nan 8.210 nan 0.000 0.484 214 P HA 0.100 nan 4.420 nan 0.000 0.268 214 P C 0.876 178.215 177.300 0.065 0.000 1.208 214 P CA 0.613 63.733 63.100 0.032 0.000 0.777 214 P CB 0.613 32.310 31.700 -0.004 0.000 0.875 215 G N 0.495 109.349 108.800 0.090 0.000 2.176 215 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.252 215 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.252 215 G C 0.136 175.118 174.900 0.137 0.000 1.024 215 G CA -0.052 45.102 45.100 0.091 0.000 0.755 215 G HN 0.547 nan 8.290 nan 0.000 0.507 216 S N -1.388 114.437 115.700 0.208 0.000 2.651 216 S HA 0.694 5.164 4.470 -0.001 0.000 0.291 216 S C 0.342 175.048 174.600 0.177 0.000 1.141 216 S CA -0.611 57.753 58.200 0.272 0.000 1.027 216 S CB 2.440 65.980 63.200 0.568 0.000 1.043 216 S HN 0.653 nan 8.310 nan 0.000 0.530 217 V N 3.043 123.036 119.914 0.131 0.000 2.383 217 V HA 0.415 4.535 4.120 -0.001 0.000 0.275 217 V C -0.250 175.851 176.094 0.011 0.000 1.036 217 V CA -0.316 62.024 62.300 0.067 0.000 0.889 217 V CB 0.369 32.226 31.823 0.056 0.000 0.985 217 V HN 0.686 nan 8.190 nan 0.000 0.459 218 I N 3.891 124.451 120.570 -0.017 0.000 2.493 218 I HA 0.486 4.656 4.170 -0.001 0.000 0.298 218 I C -0.747 175.315 176.117 -0.091 0.000 0.998 218 I CA -0.356 60.884 61.300 -0.100 0.000 1.137 218 I CB 2.077 40.027 38.000 -0.083 0.000 1.310 218 I HN 0.534 nan 8.210 nan 0.000 0.445 219 D N 5.338 125.654 120.400 -0.140 0.000 2.473 219 D HA 0.646 5.285 4.640 -0.001 0.000 0.253 219 D C -1.174 175.009 176.300 -0.194 0.000 1.233 219 D CA -0.137 53.782 54.000 -0.135 0.000 0.908 219 D CB 1.593 42.318 40.800 -0.124 0.000 1.170 219 D HN 0.624 nan 8.370 nan 0.000 0.558 220 A N 2.525 125.227 122.820 -0.197 0.000 2.413 220 A HA 0.873 5.192 4.320 -0.001 0.000 0.307 220 A C -0.338 177.042 177.584 -0.339 0.000 1.087 220 A CA -0.601 51.237 52.037 -0.331 0.000 0.750 220 A CB 1.675 20.506 19.000 -0.283 0.000 1.296 220 A HN 0.520 nan 8.150 nan 0.000 0.423 221 T N -0.587 113.658 114.554 -0.515 0.000 2.916 221 T HA 0.686 5.035 4.350 -0.001 0.000 0.305 221 T C -0.571 173.760 174.700 -0.616 0.000 1.119 221 T CA -0.751 61.045 62.100 -0.507 0.000 1.008 221 T CB 1.173 69.697 68.868 -0.573 0.000 1.129 221 T HN 0.490 nan 8.240 nan 0.000 0.480 222 M N 2.564 121.905 119.600 -0.431 0.000 2.404 222 M HA 0.544 5.023 4.480 -0.001 0.000 0.338 222 M C -1.250 174.790 176.300 -0.434 0.000 1.150 222 M CA -0.565 54.596 55.300 -0.230 0.000 1.016 222 M CB 1.408 34.013 32.600 0.008 0.000 1.672 222 M HN 0.669 nan 8.290 nan 0.000 0.448 223 F N 1.146 121.137 119.950 0.067 0.000 2.483 223 F HA 0.378 4.905 4.527 -0.001 0.000 0.329 223 F C 0.642 176.468 175.800 0.042 0.000 1.064 223 F CA -0.864 57.161 58.000 0.041 0.000 0.986 223 F CB 0.899 39.920 39.000 0.036 0.000 1.218 223 F HN 0.481 nan 8.300 nan 0.000 0.484 224 N N 2.334 121.176 118.700 0.236 0.000 2.426 224 N HA 0.352 5.091 4.740 -0.001 0.000 0.275 224 N C -1.599 173.989 175.510 0.130 0.000 1.019 224 N CA -1.659 51.479 53.050 0.146 0.000 0.941 224 N CB 0.975 39.530 38.487 0.114 0.000 1.123 224 N HN 0.326 nan 8.380 nan 0.000 0.486 225 P HA 0.206 nan 4.420 nan 0.000 0.251 225 P C -0.468 176.878 177.300 0.076 0.000 1.223 225 P CA -0.046 63.123 63.100 0.116 0.000 0.796 225 P CB 0.021 31.806 31.700 0.142 0.000 1.068 226 C N -2.878 116.423 119.300 0.002 0.000 3.288 226 C HA 0.919 5.378 4.460 -0.001 0.000 0.318 226 C C -0.172 174.850 174.990 0.054 0.000 1.356 226 C CA -0.149 58.775 59.018 -0.156 0.000 1.359 226 C CB 1.401 28.645 27.740 -0.827 0.000 1.688 226 C HN 0.521 nan 8.230 nan 0.000 0.467 227 G N -0.004 108.871 108.800 0.126 0.000 2.592 227 G HA2 0.463 4.422 3.960 -0.001 0.000 0.685 227 G HA3 0.463 4.422 3.960 -0.001 0.000 0.685 227 G C -1.724 173.467 174.900 0.486 0.000 1.278 227 G CA -0.067 45.218 45.100 0.309 0.000 0.822 227 G HN 2.439 nan 8.290 nan 0.000 0.652 228 Y N 0.644 121.122 120.300 0.296 0.000 2.482 228 Y HA 0.739 5.288 4.550 -0.001 0.000 0.334 228 Y C -0.635 175.379 175.900 0.190 0.000 1.091 228 Y CA -0.527 57.693 58.100 0.200 0.000 1.027 228 Y CB 2.038 40.605 38.460 0.179 0.000 1.306 228 Y HN 0.995 nan 8.280 nan 0.000 0.446 229 S N 6.040 121.574 115.700 -0.277 0.000 2.536 229 S HA 0.844 5.314 4.470 -0.001 0.000 0.287 229 S C -1.241 172.996 174.600 -0.606 0.000 1.101 229 S CA -0.678 57.389 58.200 -0.222 0.000 0.950 229 S CB 1.519 64.891 63.200 0.287 0.000 1.056 229 S HN 0.750 nan 8.310 nan 0.000 0.481 230 M N 1.460 120.771 119.600 -0.480 0.000 2.569 230 M HA 0.722 5.202 4.480 -0.001 0.000 0.279 230 M C -1.851 174.270 176.300 -0.298 0.000 1.253 230 M CA -0.531 54.542 55.300 -0.378 0.000 0.867 230 M CB 1.434 33.871 32.600 -0.272 0.000 1.727 230 M HN 0.250 nan 8.290 nan 0.000 0.467 231 N N 0.336 118.875 118.700 -0.268 0.000 2.258 231 N HA 0.854 5.593 4.740 -0.001 0.000 0.299 231 N C -1.369 173.938 175.510 -0.339 0.000 1.047 231 N CA -0.273 52.675 53.050 -0.169 0.000 0.814 231 N CB 2.435 40.845 38.487 -0.128 0.000 1.413 231 N HN 1.074 nan 8.380 nan 0.000 0.478 232 G N 0.497 108.987 108.800 -0.516 0.000 2.524 232 G HA2 0.793 4.753 3.960 -0.001 0.000 0.310 232 G HA3 0.793 4.753 3.960 -0.001 0.000 0.310 232 G C -0.920 173.926 174.900 -0.089 0.000 1.279 232 G CA -0.417 44.241 45.100 -0.737 0.000 0.974 232 G HN 0.350 nan 8.290 nan 0.000 0.484 233 M N 0.890 120.572 119.600 0.136 0.000 2.421 233 M HA 0.381 4.861 4.480 -0.001 0.000 0.287 233 M C -0.819 175.619 176.300 0.230 0.000 1.183 233 M CA -0.684 54.760 55.300 0.241 0.000 0.916 233 M CB 3.292 36.013 32.600 0.201 0.000 1.701 233 M HN 0.355 nan 8.290 nan 0.000 0.470 234 K N 0.011 120.536 120.400 0.209 0.000 2.221 234 K HA 0.465 4.784 4.320 -0.001 0.000 0.243 234 K C 0.809 177.477 176.600 0.113 0.000 0.968 234 K CA -0.492 55.885 56.287 0.150 0.000 0.846 234 K CB 1.754 34.328 32.500 0.124 0.000 1.141 234 K HN 0.770 nan 8.250 nan 0.000 0.434 235 S N 0.118 115.871 115.700 0.088 0.000 2.419 235 S HA -0.171 4.298 4.470 -0.001 0.000 0.233 235 S C 1.236 175.877 174.600 0.067 0.000 1.016 235 S CA 1.528 59.772 58.200 0.074 0.000 0.974 235 S CB -0.367 62.869 63.200 0.059 0.000 0.786 235 S HN 0.805 nan 8.310 nan 0.000 0.492 236 D N 0.894 121.332 120.400 0.062 0.000 2.363 236 D HA 0.178 4.817 4.640 -0.001 0.000 0.226 236 D C 1.394 177.731 176.300 0.062 0.000 1.020 236 D CA 0.784 54.816 54.000 0.053 0.000 0.892 236 D CB -0.626 40.197 40.800 0.039 0.000 0.900 236 D HN 0.618 nan 8.370 nan 0.000 0.531 237 G N -0.702 108.146 108.800 0.080 0.000 2.218 237 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.216 237 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.216 237 G C 0.405 175.367 174.900 0.104 0.000 0.994 237 G CA 0.082 45.238 45.100 0.094 0.000 0.637 237 G HN 0.436 nan 8.290 nan 0.000 0.505 238 T N 1.600 116.201 114.554 0.078 0.000 2.916 238 T HA 0.501 4.851 4.350 -0.001 0.000 0.303 238 T C -0.124 174.645 174.700 0.114 0.000 1.025 238 T CA 1.088 63.208 62.100 0.035 0.000 1.142 238 T CB 0.647 69.525 68.868 0.017 0.000 0.947 238 T HN 0.972 nan 8.240 nan 0.000 0.544 239 Y N 0.717 121.020 120.300 0.005 0.000 2.576 239 Y HA 0.822 5.372 4.550 -0.001 0.000 0.346 239 Y C -1.614 174.338 175.900 0.085 0.000 1.018 239 Y CA -1.981 56.095 58.100 -0.039 0.000 1.050 239 Y CB 1.459 39.576 38.460 -0.571 0.000 1.280 239 Y HN 0.761 nan 8.280 nan 0.000 0.474 240 W N 0.593 121.838 121.300 -0.091 0.000 3.213 240 W HA 0.736 5.396 4.660 -0.001 0.000 0.318 240 W C -2.349 174.212 176.519 0.071 0.000 1.248 240 W CA -1.296 55.934 57.345 -0.193 0.000 1.187 240 W CB 1.108 30.430 29.460 -0.230 0.000 1.403 240 W HN 0.796 nan 8.180 nan 0.000 0.556 241 T N 1.576 116.200 114.554 0.117 0.000 2.933 241 T HA 0.753 5.102 4.350 -0.001 0.000 0.305 241 T C -0.891 173.788 174.700 -0.034 0.000 1.092 241 T CA -0.637 61.497 62.100 0.057 0.000 1.008 241 T CB 2.459 71.469 68.868 0.237 0.000 1.102 241 T HN 0.409 nan 8.240 nan 0.000 0.469 242 I N 2.223 122.691 120.570 -0.171 0.000 2.569 242 I HA 0.403 4.572 4.170 -0.001 0.000 0.290 242 I C -0.972 174.895 176.117 -0.418 0.000 1.088 242 I CA -0.853 60.395 61.300 -0.087 0.000 1.047 242 I CB 2.044 40.169 38.000 0.208 0.000 1.237 242 I HN 0.599 nan 8.210 nan 0.000 0.421 243 H N 6.831 125.944 119.070 0.073 0.000 2.689 243 H HA 0.570 5.125 4.556 -0.001 0.000 0.346 243 H C -1.005 174.335 175.328 0.020 0.000 1.037 243 H CA -0.473 55.629 56.048 0.090 0.000 1.234 243 H CB 2.536 32.358 29.762 0.100 0.000 1.572 243 H HN 0.365 nan 8.280 nan 0.000 0.524 244 I N 2.469 123.120 120.570 0.134 0.000 2.406 244 I HA 0.170 4.339 4.170 -0.001 0.000 0.290 244 I C 0.001 176.187 176.117 0.115 0.000 0.999 244 I CA -0.408 60.885 61.300 -0.012 0.000 1.124 244 I CB 1.993 39.808 38.000 -0.309 0.000 1.289 244 I HN 0.388 nan 8.210 nan 0.000 0.441 245 T N 7.552 122.191 114.554 0.141 0.000 3.053 245 T HA 0.239 4.588 4.350 -0.001 0.000 0.363 245 T C -1.627 173.168 174.700 0.159 0.000 1.239 245 T CA -1.101 61.121 62.100 0.204 0.000 1.071 245 T CB 1.055 70.111 68.868 0.313 0.000 1.089 245 T HN 0.468 nan 8.240 nan 0.000 0.527 246 P HA -0.020 nan 4.420 nan 0.000 0.225 246 P C 0.110 177.459 177.300 0.082 0.000 1.156 246 P CA 0.431 63.600 63.100 0.116 0.000 0.787 246 P CB 0.312 32.099 31.700 0.145 0.000 0.802 247 E N 2.229 122.380 120.200 -0.080 0.000 2.608 247 E HA -0.054 4.296 4.350 -0.001 0.000 0.259 247 E C -1.202 175.211 176.600 -0.312 0.000 0.951 247 E CA -0.704 55.545 56.400 -0.252 0.000 0.945 247 E CB -0.095 29.177 29.700 -0.714 0.000 0.916 247 E HN 0.288 nan 8.360 nan 0.000 0.477 248 P HA -0.187 nan 4.420 nan 0.000 0.219 248 P C 0.270 177.499 177.300 -0.119 0.000 1.146 248 P CA 1.220 64.272 63.100 -0.080 0.000 0.808 248 P CB 0.381 32.071 31.700 -0.018 0.000 0.779 249 E N -0.429 119.624 120.200 -0.246 0.000 2.268 249 E HA -0.079 4.271 4.350 -0.001 0.000 0.195 249 E C 0.675 177.310 176.600 0.058 0.000 0.995 249 E CA 0.983 57.332 56.400 -0.085 0.000 0.836 249 E CB -0.572 29.135 29.700 0.012 0.000 0.763 249 E HN 0.534 nan 8.360 nan 0.000 0.491 250 F N -1.800 118.211 119.950 0.102 0.000 2.481 250 F HA 0.373 4.899 4.527 -0.001 0.000 0.386 250 F C -0.331 175.553 175.800 0.139 0.000 1.454 250 F CA -1.333 56.728 58.000 0.102 0.000 1.092 250 F CB -0.693 38.347 39.000 0.067 0.000 1.346 250 F HN -0.209 nan 8.300 nan 0.000 0.511 251 S N 0.615 116.392 115.700 0.127 0.000 2.558 251 S HA 0.321 4.791 4.470 -0.001 0.000 0.293 251 S C -0.949 173.831 174.600 0.299 0.000 1.292 251 S CA 0.122 58.421 58.200 0.166 0.000 1.063 251 S CB 0.899 64.165 63.200 0.110 0.000 0.831 251 S HN 0.582 nan 8.310 nan 0.000 0.499 252 Y N 1.300 121.663 120.300 0.105 0.000 2.436 252 Y HA 0.505 5.055 4.550 -0.001 0.000 0.327 252 Y C -1.628 174.270 175.900 -0.004 0.000 1.138 252 Y CA -0.878 57.268 58.100 0.078 0.000 1.042 252 Y CB 1.393 39.926 38.460 0.122 0.000 1.302 252 Y HN 0.709 nan 8.280 nan 0.000 0.439 253 V N 4.929 124.459 119.914 -0.641 0.000 2.638 253 V HA 0.654 4.774 4.120 -0.001 0.000 0.306 253 V C -0.845 174.829 176.094 -0.700 0.000 1.052 253 V CA -0.567 61.368 62.300 -0.607 0.000 0.885 253 V CB 1.890 33.230 31.823 -0.805 0.000 0.999 253 V HN 0.793 nan 8.190 nan 0.000 0.424 254 S N 4.191 119.679 115.700 -0.355 0.000 2.503 254 S HA 0.866 5.336 4.470 -0.001 0.000 0.301 254 S C -1.170 173.439 174.600 0.015 0.000 1.087 254 S CA -0.573 57.550 58.200 -0.127 0.000 1.042 254 S CB 1.967 65.247 63.200 0.133 0.000 1.043 254 S HN 0.762 nan 8.310 nan 0.000 0.489 255 F N 1.522 121.421 119.950 -0.085 0.000 2.547 255 F HA 0.704 5.231 4.527 -0.001 0.000 0.316 255 F C -0.664 175.162 175.800 0.044 0.000 1.121 255 F CA -0.443 57.556 58.000 -0.002 0.000 0.911 255 F CB 1.675 40.657 39.000 -0.029 0.000 1.179 255 F HN 0.903 nan 8.300 nan 0.000 0.443 256 E N 4.051 123.859 120.200 -0.653 0.000 2.331 256 E HA 0.552 4.901 4.350 -0.001 0.000 0.275 256 E C -1.823 174.393 176.600 -0.639 0.000 0.895 256 E CA -0.567 55.566 56.400 -0.445 0.000 0.753 256 E CB 2.413 32.075 29.700 -0.062 0.000 1.216 256 E HN 0.760 nan 8.360 nan 0.000 0.434 257 T N 1.361 115.587 114.554 -0.547 0.000 2.830 257 T HA 0.227 4.577 4.350 -0.001 0.000 0.322 257 T C -0.928 173.418 174.700 -0.591 0.000 1.501 257 T CA -0.580 61.123 62.100 -0.660 0.000 1.036 257 T CB 0.848 69.452 68.868 -0.439 0.000 1.379 257 T HN 0.600 nan 8.240 nan 0.000 0.493 258 N N 2.769 121.008 118.700 -0.768 0.000 2.204 258 N HA 0.155 4.894 4.740 -0.001 0.000 0.219 258 N C 0.193 175.599 175.510 -0.173 0.000 1.151 258 N CA -0.415 52.404 53.050 -0.385 0.000 0.867 258 N CB -0.294 38.002 38.487 -0.319 0.000 1.043 258 N HN 0.447 nan 8.380 nan 0.000 0.516 259 L N 1.495 122.624 121.223 -0.157 0.000 2.578 259 L HA 0.100 4.440 4.340 -0.001 0.000 0.279 259 L C 0.355 177.267 176.870 0.070 0.000 1.227 259 L CA 0.200 55.010 54.840 -0.050 0.000 0.900 259 L CB 0.453 42.473 42.059 -0.065 0.000 1.144 259 L HN 0.165 nan 8.230 nan 0.000 0.496 260 S N 4.768 120.479 115.700 0.019 0.000 2.499 260 S HA 0.422 4.891 4.470 -0.001 0.000 0.275 260 S C -0.480 174.054 174.600 -0.110 0.000 1.257 260 S CA -0.601 57.609 58.200 0.017 0.000 1.050 260 S CB 0.122 63.323 63.200 0.002 0.000 0.937 260 S HN 0.726 nan 8.310 nan 0.000 0.490 261 Q N 2.095 121.728 119.800 -0.278 0.000 2.379 261 Q HA 0.266 4.605 4.340 -0.001 0.000 0.278 261 Q C 0.788 176.517 176.000 -0.452 0.000 1.068 261 Q CA -0.559 54.938 55.803 -0.509 0.000 0.816 261 Q CB 1.661 29.792 28.738 -1.012 0.000 1.387 261 Q HN 0.843 nan 8.270 nan 0.000 0.413 262 T N -2.769 111.602 114.554 -0.305 0.000 3.043 262 T HA 0.081 4.431 4.350 -0.001 0.000 0.263 262 T C 0.797 175.373 174.700 -0.206 0.000 1.094 262 T CA 0.548 62.533 62.100 -0.191 0.000 1.127 262 T CB 0.251 69.045 68.868 -0.124 0.000 0.905 262 T HN 0.284 nan 8.240 nan 0.000 0.490 263 S N -0.795 114.715 115.700 -0.316 0.000 2.546 263 S HA 0.519 4.989 4.470 -0.001 0.000 0.272 263 S C -1.102 173.278 174.600 -0.368 0.000 1.140 263 S CA -0.830 57.233 58.200 -0.229 0.000 0.920 263 S CB 1.012 64.137 63.200 -0.125 0.000 1.083 263 S HN 0.241 nan 8.310 nan 0.000 0.476 264 Y N 2.212 122.473 120.300 -0.064 0.000 2.457 264 Y HA 0.173 4.723 4.550 -0.001 0.000 0.263 264 Y C 1.393 177.238 175.900 -0.093 0.000 1.164 264 Y CA -0.035 58.019 58.100 -0.076 0.000 1.274 264 Y CB 0.072 38.491 38.460 -0.070 0.000 1.097 264 Y HN 0.648 nan 8.280 nan 0.000 0.523 265 D N 0.241 120.648 120.400 0.011 0.000 2.123 265 D HA -0.222 4.418 4.640 -0.001 0.000 0.196 265 D C 1.745 178.002 176.300 -0.072 0.000 0.992 265 D CA 1.876 55.858 54.000 -0.030 0.000 0.833 265 D CB 0.006 40.788 40.800 -0.031 0.000 0.954 265 D HN 0.305 nan 8.370 nan 0.000 0.455 266 D N -0.312 120.036 120.400 -0.087 0.000 2.078 266 D HA -0.136 4.503 4.640 -0.001 0.000 0.193 266 D C 1.874 178.096 176.300 -0.130 0.000 0.990 266 D CA 0.576 54.512 54.000 -0.107 0.000 0.827 266 D CB -0.168 40.563 40.800 -0.114 0.000 0.975 266 D HN 0.066 nan 8.370 nan 0.000 0.451 267 L N 0.411 121.561 121.223 -0.121 0.000 2.042 267 L HA -0.082 4.257 4.340 -0.001 0.000 0.210 267 L C 2.201 178.940 176.870 -0.218 0.000 1.076 267 L CA 1.537 56.286 54.840 -0.151 0.000 0.749 267 L CB -0.540 41.484 42.059 -0.057 0.000 0.893 267 L HN 0.235 nan 8.230 nan 0.000 0.432 268 I N -0.841 119.630 120.570 -0.166 0.000 2.226 268 I HA -0.297 3.872 4.170 -0.001 0.000 0.245 268 I C 2.738 178.658 176.117 -0.328 0.000 1.100 268 I CA 1.407 62.554 61.300 -0.255 0.000 1.374 268 I CB -0.394 37.497 38.000 -0.182 0.000 1.057 268 I HN 0.315 nan 8.210 nan 0.000 0.413 269 R N 1.466 121.822 120.500 -0.240 0.000 2.081 269 R HA -0.189 4.151 4.340 -0.001 0.000 0.235 269 R C 2.246 178.418 176.300 -0.214 0.000 1.131 269 R CA 1.540 57.516 56.100 -0.208 0.000 0.960 269 R CB -0.023 30.197 30.300 -0.134 0.000 0.856 269 R HN 0.277 nan 8.270 nan 0.000 0.436 270 K N -0.263 120.004 120.400 -0.221 0.000 2.057 270 K HA -0.095 4.224 4.320 -0.001 0.000 0.207 270 K C 2.029 178.461 176.600 -0.280 0.000 1.049 270 K CA 1.588 57.739 56.287 -0.226 0.000 0.931 270 K CB -0.053 32.313 32.500 -0.223 0.000 0.714 270 K HN 0.031 nan 8.250 nan 0.000 0.440 271 V N 0.893 120.591 119.914 -0.360 0.000 2.307 271 V HA -0.204 3.915 4.120 -0.001 0.000 0.245 271 V C 2.211 178.165 176.094 -0.234 0.000 1.045 271 V CA 1.453 63.536 62.300 -0.362 0.000 1.024 271 V CB -0.253 31.204 31.823 -0.609 0.000 0.651 271 V HN 0.092 nan 8.190 nan 0.000 0.449 272 V N -0.090 119.611 119.914 -0.356 0.000 2.515 272 V HA -0.249 3.871 4.120 -0.001 0.000 0.250 272 V C 2.419 178.421 176.094 -0.152 0.000 1.058 272 V CA 2.139 64.219 62.300 -0.366 0.000 1.064 272 V CB -0.498 30.930 31.823 -0.657 0.000 0.675 272 V HN 0.660 nan 8.190 nan 0.000 0.461 273 E N -0.169 119.936 120.200 -0.157 0.000 2.208 273 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 273 E C 2.148 178.653 176.600 -0.158 0.000 0.988 273 E CA 1.013 57.348 56.400 -0.109 0.000 0.828 273 E CB 0.175 29.808 29.700 -0.113 0.000 0.763 273 E HN 0.454 nan 8.360 nan 0.000 0.478 274 V N 0.135 119.884 119.914 -0.276 0.000 2.379 274 V HA -0.167 3.953 4.120 -0.001 0.000 0.245 274 V C 1.501 177.274 176.094 -0.534 0.000 1.044 274 V CA 1.451 63.467 62.300 -0.474 0.000 1.036 274 V CB -0.319 31.050 31.823 -0.756 0.000 0.664 274 V HN 0.280 nan 8.190 nan 0.000 0.453 275 F N -0.517 119.390 119.950 -0.073 0.000 2.717 275 F HA 0.313 4.840 4.527 -0.001 0.000 0.295 275 F C 1.133 176.930 175.800 -0.005 0.000 1.117 275 F CA -0.487 57.491 58.000 -0.036 0.000 1.361 275 F CB -0.296 38.644 39.000 -0.101 0.000 1.112 275 F HN -0.038 nan 8.300 nan 0.000 0.594 276 K N 0.982 121.458 120.400 0.128 0.000 3.689 276 K HA -0.172 4.148 4.320 -0.001 0.000 0.276 276 K C -2.728 173.988 176.600 0.193 0.000 0.932 276 K CA -0.072 56.303 56.287 0.147 0.000 0.758 276 K CB -1.621 30.936 32.500 0.096 0.000 1.500 276 K HN 0.193 nan 8.250 nan 0.000 0.448 277 P HA 0.031 nan 4.420 nan 0.000 0.277 277 P C 0.786 178.316 177.300 0.384 0.000 1.240 277 P CA -0.018 63.225 63.100 0.237 0.000 0.798 277 P CB 1.290 33.075 31.700 0.142 0.000 0.979 278 G N 1.694 110.671 108.800 0.295 0.000 2.551 278 G HA2 0.008 3.967 3.960 -0.001 0.000 0.216 278 G HA3 0.008 3.967 3.960 -0.001 0.000 0.216 278 G C 0.370 175.488 174.900 0.363 0.000 1.137 278 G CA 0.235 45.502 45.100 0.279 0.000 0.798 278 G HN 0.682 nan 8.290 nan 0.000 0.536 279 K N -1.261 119.358 120.400 0.365 0.000 2.587 279 K HA 0.591 4.911 4.320 -0.001 0.000 0.276 279 K C -1.542 175.251 176.600 0.323 0.000 0.956 279 K CA -1.105 55.366 56.287 0.307 0.000 0.857 279 K CB 1.626 34.236 32.500 0.183 0.000 1.431 279 K HN 0.253 nan 8.250 nan 0.000 0.420 280 F N -1.374 118.598 119.950 0.036 0.000 2.741 280 F HA 0.665 5.192 4.527 -0.001 0.000 0.311 280 F C -1.734 174.061 175.800 -0.010 0.000 1.149 280 F CA -1.016 56.966 58.000 -0.030 0.000 0.930 280 F CB 0.915 39.820 39.000 -0.158 0.000 1.312 280 F HN 0.436 nan 8.300 nan 0.000 0.450 281 V N -0.558 119.384 119.914 0.045 0.000 2.914 281 V HA 0.992 5.111 4.120 -0.001 0.000 0.314 281 V C -0.648 175.407 176.094 -0.066 0.000 1.084 281 V CA -0.211 61.978 62.300 -0.186 0.000 0.963 281 V CB 1.345 33.041 31.823 -0.212 0.000 1.025 281 V HN 1.395 nan 8.190 nan 0.000 0.432 282 T N -0.185 114.215 114.554 -0.257 0.000 2.893 282 T HA 0.848 5.198 4.350 -0.001 0.000 0.291 282 T C -0.250 174.210 174.700 -0.401 0.000 1.028 282 T CA -0.067 61.918 62.100 -0.191 0.000 0.995 282 T CB 1.666 70.489 68.868 -0.075 0.000 1.051 282 T HN 1.570 nan 8.240 nan 0.000 0.470 283 T N 0.378 114.708 114.554 -0.374 0.000 2.893 283 T HA 0.721 5.071 4.350 -0.001 0.000 0.293 283 T C -1.177 173.240 174.700 -0.472 0.000 1.027 283 T CA -0.913 60.856 62.100 -0.551 0.000 0.988 283 T CB 1.593 70.089 68.868 -0.620 0.000 1.043 283 T HN 0.813 nan 8.240 nan 0.000 0.461 284 L N 2.574 123.363 121.223 -0.724 0.000 2.476 284 L HA 0.751 5.090 4.340 -0.001 0.000 0.269 284 L C -2.114 174.493 176.870 -0.439 0.000 0.965 284 L CA -0.787 53.760 54.840 -0.488 0.000 0.845 284 L CB 1.378 43.157 42.059 -0.466 0.000 1.259 284 L HN 0.795 nan 8.230 nan 0.000 0.403 285 F N 4.487 124.374 119.950 -0.105 0.000 2.443 285 F HA 0.799 5.325 4.527 -0.001 0.000 0.335 285 F C -0.187 175.707 175.800 0.157 0.000 1.104 285 F CA -0.612 57.444 58.000 0.093 0.000 1.013 285 F CB 2.200 41.133 39.000 -0.113 0.000 1.136 285 F HN 0.161 nan 8.300 nan 0.000 0.470 286 V N 3.692 123.901 119.914 0.493 0.000 2.655 286 V HA 0.272 4.392 4.120 -0.001 0.000 0.301 286 V C -0.688 175.591 176.094 0.307 0.000 1.082 286 V CA -1.062 61.451 62.300 0.355 0.000 0.899 286 V CB 1.773 33.704 31.823 0.180 0.000 1.014 286 V HN 0.804 nan 8.190 nan 0.000 0.429 287 N N 4.406 123.170 118.700 0.107 0.000 2.418 287 N HA 0.231 4.971 4.740 -0.001 0.000 0.283 287 N C 0.722 176.201 175.510 -0.051 0.000 1.267 287 N CA -0.574 52.362 53.050 -0.189 0.000 0.975 287 N CB 0.538 38.693 38.487 -0.553 0.000 1.167 287 N HN 0.422 nan 8.380 nan 0.000 0.581 288 Q N -0.505 119.254 119.800 -0.069 0.000 2.224 288 Q HA 0.036 4.376 4.340 -0.001 0.000 0.203 288 Q C 1.257 177.251 176.000 -0.010 0.000 0.970 288 Q CA 1.166 56.956 55.803 -0.021 0.000 0.865 288 Q CB -0.485 28.243 28.738 -0.017 0.000 0.922 288 Q HN 0.683 nan 8.270 nan 0.000 0.445 289 S N 0.407 116.097 115.700 -0.017 0.000 2.501 289 S HA 0.023 4.492 4.470 -0.001 0.000 0.220 289 S C 0.983 175.591 174.600 0.014 0.000 0.997 289 S CA -0.138 58.061 58.200 -0.001 0.000 0.919 289 S CB 0.206 63.405 63.200 -0.002 0.000 0.778 289 S HN 0.275 nan 8.310 nan 0.000 0.523 290 S N 1.752 117.467 115.700 0.025 0.000 2.563 290 S HA 0.043 4.513 4.470 -0.001 0.000 0.284 290 S C 0.916 175.538 174.600 0.037 0.000 1.331 290 S CA -0.163 58.067 58.200 0.049 0.000 1.047 290 S CB 0.326 63.579 63.200 0.088 0.000 0.859 290 S HN 0.065 nan 8.310 nan 0.000 0.514 291 K N 2.370 122.789 120.400 0.032 0.000 2.522 291 K HA 0.098 4.417 4.320 -0.001 0.000 0.194 291 K C 0.653 177.252 176.600 -0.002 0.000 1.026 291 K CA -0.006 56.285 56.287 0.007 0.000 1.119 291 K CB -1.263 31.231 32.500 -0.009 0.000 0.856 291 K HN 0.580 nan 8.250 nan 0.000 0.513 300 Q N 0.307 120.173 119.800 0.110 0.000 2.280 300 Q HA -0.255 4.085 4.340 -0.001 0.000 0.375 300 Q C 0.108 176.235 176.000 0.212 0.000 1.768 300 Q CA 2.544 58.405 55.803 0.097 0.000 0.872 300 Q CB -1.748 27.016 28.738 0.043 0.000 1.534 300 Q HN 0.584 nan 8.270 nan 0.000 0.866 301 K N 0.852 121.351 120.400 0.165 0.000 2.371 301 K HA 0.778 5.098 4.320 -0.001 0.000 0.251 301 K C -0.612 176.026 176.600 0.064 0.000 0.934 301 K CA -0.582 55.812 56.287 0.178 0.000 0.798 301 K CB 1.793 34.359 32.500 0.111 0.000 1.204 301 K HN 0.231 nan 8.250 nan 0.000 0.427 302 I N 1.198 121.792 120.570 0.041 0.000 2.478 302 I HA 0.249 4.419 4.170 -0.001 0.000 0.287 302 I C -0.196 176.004 176.117 0.138 0.000 1.042 302 I CA -0.674 60.602 61.300 -0.039 0.000 1.067 302 I CB 1.558 39.366 38.000 -0.319 0.000 1.233 302 I HN 0.921 nan 8.210 nan 0.000 0.431 303 E N 4.205 124.467 120.200 0.104 0.000 2.652 303 E HA 0.164 4.513 4.350 -0.001 0.000 0.255 303 E C 1.211 177.895 176.600 0.140 0.000 0.952 303 E CA 1.299 57.757 56.400 0.097 0.000 0.947 303 E CB 0.427 30.152 29.700 0.042 0.000 0.912 303 E HN 0.942 nan 8.360 nan 0.000 0.489 304 G N 3.574 112.389 108.800 0.025 0.000 2.199 304 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.254 304 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.254 304 G C -0.200 174.467 174.900 -0.389 0.000 0.982 304 G CA 0.227 45.219 45.100 -0.181 0.000 0.632 304 G HN 0.465 nan 8.290 nan 0.000 0.529 305 F N 0.315 120.302 119.950 0.063 0.000 2.546 305 F HA 0.680 5.207 4.527 -0.001 0.000 0.320 305 F C 0.350 176.243 175.800 0.156 0.000 1.076 305 F CA -1.001 57.069 58.000 0.116 0.000 0.928 305 F CB 1.952 41.032 39.000 0.133 0.000 1.189 305 F HN -0.009 nan 8.300 nan 0.000 0.465 306 K N 2.440 123.031 120.400 0.319 0.000 2.185 306 K HA 0.394 4.714 4.320 -0.001 0.000 0.269 306 K C -0.407 176.278 176.600 0.142 0.000 0.987 306 K CA -0.764 55.634 56.287 0.185 0.000 0.865 306 K CB 1.105 33.655 32.500 0.083 0.000 1.090 306 K HN 0.728 nan 8.250 nan 0.000 0.450 307 R N 5.663 126.168 120.500 0.008 0.000 2.288 307 R HA 0.088 4.428 4.340 -0.001 0.000 0.330 307 R C 0.639 176.769 176.300 -0.285 0.000 1.069 307 R CA -0.024 55.844 56.100 -0.386 0.000 0.941 307 R CB 0.294 30.375 30.300 -0.364 0.000 0.998 307 R HN 0.772 nan 8.270 nan 0.000 0.452 308 L N 2.457 123.482 121.223 -0.330 0.000 2.127 308 L HA 0.147 4.486 4.340 -0.001 0.000 0.203 308 L C 0.343 177.112 176.870 -0.168 0.000 1.080 308 L CA 0.891 55.620 54.840 -0.185 0.000 0.768 308 L CB 0.026 42.004 42.059 -0.135 0.000 0.924 308 L HN 0.619 nan 8.230 nan 0.000 0.444 309 D N -2.147 118.108 120.400 -0.242 0.000 2.602 309 D HA 0.325 4.964 4.640 -0.001 0.000 0.236 309 D C -1.688 174.490 176.300 -0.204 0.000 1.209 309 D CA -0.222 53.699 54.000 -0.132 0.000 0.831 309 D CB 3.273 44.093 40.800 0.034 0.000 1.478 309 D HN -0.164 nan 8.370 nan 0.000 0.438 310 C N 1.775 121.021 119.300 -0.090 0.000 2.727 310 C HA 0.362 4.821 4.460 -0.001 0.000 0.369 310 C C -1.514 173.477 174.990 0.002 0.000 1.067 310 C CA -0.220 58.738 59.018 -0.100 0.000 1.273 310 C CB 0.518 28.165 27.740 -0.154 0.000 1.778 310 C HN 0.480 nan 8.230 nan 0.000 0.467 311 Q N 3.502 123.352 119.800 0.083 0.000 2.323 311 Q HA 0.600 4.940 4.340 -0.001 0.000 0.271 311 Q C -0.778 175.258 176.000 0.061 0.000 1.048 311 Q CA -0.332 55.525 55.803 0.091 0.000 0.792 311 Q CB 2.621 31.447 28.738 0.147 0.000 1.280 311 Q HN 0.735 nan 8.270 nan 0.000 0.441 312 S N 0.695 116.404 115.700 0.015 0.000 2.578 312 S HA 0.917 5.386 4.470 -0.001 0.000 0.301 312 S C -1.036 173.549 174.600 -0.025 0.000 1.091 312 S CA -0.671 57.515 58.200 -0.022 0.000 1.032 312 S CB 1.791 64.951 63.200 -0.067 0.000 1.064 312 S HN 0.694 nan 8.310 nan 0.000 0.508 313 A N 1.814 124.574 122.820 -0.100 0.000 2.587 313 A HA 0.804 5.123 4.320 -0.001 0.000 0.293 313 A C -1.436 175.812 177.584 -0.559 0.000 1.087 313 A CA -0.734 51.068 52.037 -0.393 0.000 0.692 313 A CB 1.214 19.809 19.000 -0.675 0.000 1.291 313 A HN 0.729 nan 8.150 nan 0.000 0.407 314 M N 2.109 121.357 119.600 -0.587 0.000 2.134 314 M HA 0.507 4.987 4.480 -0.001 0.000 0.310 314 M C -1.446 174.612 176.300 -0.405 0.000 0.966 314 M CA -0.003 55.075 55.300 -0.370 0.000 0.922 314 M CB 1.022 33.540 32.600 -0.137 0.000 1.537 314 M HN 0.666 nan 8.290 nan 0.000 0.424 315 F N 0.649 120.685 119.950 0.142 0.000 2.456 315 F HA 0.449 4.975 4.527 -0.001 0.000 0.364 315 F C 1.598 177.519 175.800 0.200 0.000 1.092 315 F CA -0.875 57.228 58.000 0.172 0.000 1.125 315 F CB 0.030 39.197 39.000 0.279 0.000 1.543 315 F HN 0.541 nan 8.300 nan 0.000 0.504 316 N N 0.160 119.128 118.700 0.446 0.000 2.005 316 N HA -0.215 4.524 4.740 -0.001 0.000 0.199 316 N C 0.836 176.504 175.510 0.264 0.000 1.054 316 N CA 2.055 55.287 53.050 0.303 0.000 0.864 316 N CB -0.069 38.591 38.487 0.287 0.000 1.063 316 N HN 0.542 nan 8.380 nan 0.000 0.428 317 D N -1.546 119.049 120.400 0.324 0.000 2.379 317 D HA 0.010 4.650 4.640 -0.001 0.000 0.218 317 D C -0.172 176.162 176.300 0.057 0.000 1.006 317 D CA 0.397 54.469 54.000 0.120 0.000 0.893 317 D CB 0.269 41.053 40.800 -0.026 0.000 1.019 317 D HN 0.237 nan 8.370 nan 0.000 0.503 318 Y N 1.321 121.848 120.300 0.380 0.000 2.387 318 Y HA 0.296 4.846 4.550 -0.001 0.000 0.330 318 Y C 0.869 176.956 175.900 0.312 0.000 1.133 318 Y CA -0.830 57.511 58.100 0.402 0.000 1.152 318 Y CB 0.793 39.641 38.460 0.647 0.000 1.215 318 Y HN -0.299 nan 8.280 nan 0.000 0.466 319 N N 1.815 120.724 118.700 0.347 0.000 2.492 319 N HA 0.394 5.133 4.740 -0.001 0.000 0.289 319 N C -1.541 174.077 175.510 0.180 0.000 1.133 319 N CA -0.355 52.782 53.050 0.145 0.000 0.961 319 N CB 1.596 40.122 38.487 0.066 0.000 1.186 319 N HN 0.588 nan 8.380 nan 0.000 0.493 320 F N 0.440 120.281 119.950 -0.182 0.000 2.601 320 F HA 0.573 5.100 4.527 -0.001 0.000 0.309 320 F C -1.523 174.119 175.800 -0.262 0.000 1.089 320 F CA -0.627 57.190 58.000 -0.305 0.000 0.940 320 F CB 1.309 40.084 39.000 -0.375 0.000 1.273 320 F HN 0.126 nan 8.300 nan 0.000 0.450 321 V N 5.558 124.637 119.914 -1.392 0.000 2.686 321 V HA 0.436 4.555 4.120 -0.001 0.000 0.306 321 V C -1.378 174.037 176.094 -1.131 0.000 1.065 321 V CA -0.842 60.910 62.300 -0.914 0.000 0.894 321 V CB 1.678 33.211 31.823 -0.484 0.000 1.004 321 V HN 0.713 nan 8.190 nan 0.000 0.424 322 F N 3.154 122.691 119.950 -0.688 0.000 2.482 322 F HA 0.838 5.365 4.527 -0.001 0.000 0.331 322 F C -0.055 175.564 175.800 -0.302 0.000 1.115 322 F CA 0.156 57.892 58.000 -0.440 0.000 0.955 322 F CB 2.049 41.000 39.000 -0.082 0.000 1.136 322 F HN 0.536 nan 8.300 nan 0.000 0.452 323 T N 3.673 117.622 114.554 -1.008 0.000 2.912 323 T HA 0.425 4.775 4.350 -0.001 0.000 0.299 323 T C -1.244 172.786 174.700 -1.117 0.000 1.052 323 T CA -0.839 60.751 62.100 -0.851 0.000 0.996 323 T CB 1.589 70.162 68.868 -0.491 0.000 1.070 323 T HN 0.556 nan 8.240 nan 0.000 0.465 324 S N 1.814 116.924 115.700 -0.983 0.000 2.519 324 S HA 0.818 5.288 4.470 -0.001 0.000 0.309 324 S C -1.432 172.647 174.600 -0.868 0.000 1.100 324 S CA -0.630 57.124 58.200 -0.744 0.000 1.059 324 S CB 0.095 63.082 63.200 -0.355 0.000 1.008 324 S HN 0.468 nan 8.310 nan 0.000 0.478 325 F N 1.980 121.562 119.950 -0.614 0.000 2.593 325 F HA 0.856 5.383 4.527 -0.001 0.000 0.320 325 F C 0.315 175.940 175.800 -0.292 0.000 1.060 325 F CA -0.746 56.921 58.000 -0.556 0.000 0.940 325 F CB 2.195 40.539 39.000 -1.093 0.000 1.268 325 F HN 0.688 nan 8.300 nan 0.000 0.475 326 A N 1.645 124.598 122.820 0.222 0.000 2.488 326 A HA 0.558 4.878 4.320 -0.001 0.000 0.298 326 A C -1.145 176.663 177.584 0.374 0.000 1.044 326 A CA -0.977 51.224 52.037 0.273 0.000 0.693 326 A CB 1.503 20.578 19.000 0.124 0.000 1.272 326 A HN 0.751 nan 8.150 nan 0.000 0.402 327 K N 2.057 122.634 120.400 0.295 0.000 2.484 327 K HA 0.117 4.437 4.320 -0.001 0.000 0.280 327 K C 0.235 176.765 176.600 -0.117 0.000 1.013 327 K CA 0.277 56.465 56.287 -0.165 0.000 1.029 327 K CB 0.369 32.770 32.500 -0.164 0.000 0.902 327 K HN 0.671 nan 8.250 nan 0.000 0.481 328 K N 0.000 120.280 120.400 -0.200 0.000 2.780 328 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 328 K CA 0.000 56.230 56.287 -0.096 0.000 0.838 328 K CB 0.000 32.446 32.500 -0.091 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543