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 1xoq_1_B DATA FIRST_RESID 86 DATA SEQUENCE TEQEDVLAKE LEDVNKWGLH VFRIAELSGN RPLTVIMHTI FQERDLLKTF DATA SEQUENCE KIPVDTLITY LMTLEDHYHA DVAYHNNIHA ADVVQSTHVL LSTPALEAVF DATA SEQUENCE TDLEILAAIF ASAIHDVDHP GVSNQFLINT NSELALMYND SSVLENHHLA DATA SEQUENCE VGFKLLQEEN CDIFQNLTKK QRQSLRKMVI DIVLATDMSK HMNLLADLKT DATA SEQUENCE MVETKKVXXX XVLLLDNYSD RIQVLQNMVH CADLSNPTKP LQLYRQWTDR DATA SEQUENCE IMEEFFRQGD RERERGMEIS PMCDKHNASV EKSQVGFIDY IVHPLWETWA DATA SEQUENCE DLVHPDAQDI LDTLEDNREW YQSTIP 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 86 T HA 0.000 nan 4.350 nan 0.000 0.228 86 T C 0.000 174.699 174.700 -0.002 0.000 1.109 86 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 86 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 87 E N 0.177 120.376 120.200 -0.002 0.000 2.110 87 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 87 E C 1.796 178.394 176.600 -0.002 0.000 0.988 87 E CA 1.524 57.922 56.400 -0.002 0.000 0.804 87 E CB 0.016 29.715 29.700 -0.003 0.000 0.745 87 E HN 0.741 nan 8.360 nan 0.000 0.458 88 Q N 0.546 120.344 119.800 -0.003 0.000 2.084 88 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 88 Q C 1.770 177.768 176.000 -0.003 0.000 0.978 88 Q CA 1.349 57.150 55.803 -0.004 0.000 0.844 88 Q CB 0.134 28.869 28.738 -0.005 0.000 0.898 88 Q HN 0.267 nan 8.270 nan 0.000 0.426 89 E N 0.075 120.273 120.200 -0.003 0.000 2.150 89 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 89 E C 1.535 178.132 176.600 -0.005 0.000 0.985 89 E CA 1.033 57.431 56.400 -0.004 0.000 0.814 89 E CB 0.095 29.794 29.700 -0.002 0.000 0.752 89 E HN 0.392 nan 8.360 nan 0.000 0.466 90 D N 0.171 120.569 120.400 -0.003 0.000 2.117 90 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 90 D C 1.988 178.286 176.300 -0.003 0.000 0.987 90 D CA 0.784 54.782 54.000 -0.003 0.000 0.829 90 D CB -0.096 40.703 40.800 -0.002 0.000 0.961 90 D HN -0.001 nan 8.370 nan 0.000 0.460 91 V N 0.827 120.740 119.914 -0.001 0.000 2.453 91 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 91 V C 2.356 178.451 176.094 0.002 0.000 1.048 91 V CA 0.834 63.136 62.300 0.003 0.000 1.049 91 V CB -0.350 31.476 31.823 0.005 0.000 0.672 91 V HN 0.145 nan 8.190 nan 0.000 0.457 92 L N 1.258 122.479 121.223 -0.003 0.000 2.017 92 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 92 L C 2.456 179.318 176.870 -0.014 0.000 1.073 92 L CA 2.451 57.287 54.840 -0.007 0.000 0.745 92 L CB -0.982 41.072 42.059 -0.010 0.000 0.894 92 L HN 0.206 nan 8.230 nan 0.000 0.432 93 A N -0.835 121.976 122.820 -0.015 0.000 1.933 93 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 93 A C 2.435 180.007 177.584 -0.020 0.000 1.175 93 A CA 1.888 53.913 52.037 -0.020 0.000 0.628 93 A CB -0.587 18.402 19.000 -0.018 0.000 0.814 93 A HN 0.496 nan 8.150 nan 0.000 0.444 94 K N -0.552 119.841 120.400 -0.013 0.000 2.026 94 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 94 K C 1.935 178.521 176.600 -0.022 0.000 1.048 94 K CA 1.486 57.766 56.287 -0.012 0.000 0.929 94 K CB -0.130 32.368 32.500 -0.003 0.000 0.713 94 K HN 0.461 nan 8.250 nan 0.000 0.439 95 E N 0.712 120.901 120.200 -0.017 0.000 2.153 95 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 95 E C 2.014 178.581 176.600 -0.055 0.000 0.988 95 E CA 0.805 57.185 56.400 -0.033 0.000 0.811 95 E CB -0.071 29.633 29.700 0.007 0.000 0.746 95 E HN 0.339 nan 8.360 nan 0.000 0.466 96 L N 0.839 122.037 121.223 -0.041 0.000 2.465 96 L HA -0.099 4.241 4.340 -0.000 0.000 0.224 96 L C 2.024 178.871 176.870 -0.039 0.000 1.145 96 L CA 0.559 55.372 54.840 -0.045 0.000 0.834 96 L CB -0.221 41.810 42.059 -0.046 0.000 0.944 96 L HN 0.056 nan 8.230 nan 0.000 0.451 97 E N -0.054 120.124 120.200 -0.036 0.000 2.333 97 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 97 E C 0.626 177.212 176.600 -0.022 0.000 1.007 97 E CA 0.722 57.107 56.400 -0.025 0.000 0.845 97 E CB 0.057 29.743 29.700 -0.023 0.000 0.766 97 E HN 0.422 nan 8.360 nan 0.000 0.507 98 D N -0.034 120.339 120.400 -0.045 0.000 2.325 98 D HA -0.022 4.618 4.640 -0.000 0.000 0.225 98 D C 1.382 177.678 176.300 -0.006 0.000 1.096 98 D CA 0.029 54.003 54.000 -0.044 0.000 0.844 98 D CB 0.562 41.290 40.800 -0.121 0.000 0.925 98 D HN -0.023 nan 8.370 nan 0.000 0.513 99 V N 1.028 120.948 119.914 0.009 0.000 2.568 99 V HA -0.209 3.910 4.120 -0.000 0.000 0.253 99 V C 1.115 177.311 176.094 0.170 0.000 1.072 99 V CA 1.515 63.838 62.300 0.038 0.000 1.084 99 V CB -0.160 31.652 31.823 -0.019 0.000 0.676 99 V HN 0.183 nan 8.190 nan 0.000 0.469 100 N N 0.244 119.052 118.700 0.179 0.000 2.383 100 N HA 0.093 4.833 4.740 -0.000 0.000 0.192 100 N C 0.141 175.739 175.510 0.146 0.000 1.141 100 N CA 0.320 53.497 53.050 0.212 0.000 0.851 100 N CB 0.132 38.716 38.487 0.161 0.000 0.976 100 N HN 0.576 nan 8.380 nan 0.000 0.465 101 K N -0.270 120.207 120.400 0.129 0.000 2.207 101 K HA 0.192 4.512 4.320 -0.000 0.000 0.255 101 K C -0.503 176.212 176.600 0.190 0.000 0.941 101 K CA -0.709 55.661 56.287 0.138 0.000 0.825 101 K CB 1.915 34.458 32.500 0.072 0.000 1.119 101 K HN 0.058 nan 8.250 nan 0.000 0.430 102 W N 1.803 123.104 121.300 0.001 0.000 2.251 102 W HA 0.078 4.738 4.660 -0.000 0.000 0.327 102 W C 0.597 177.116 176.519 -0.000 0.000 1.361 102 W CA 1.483 58.824 57.345 -0.006 0.000 1.234 102 W CB 0.819 30.261 29.460 -0.029 0.000 1.212 102 W HN 0.990 nan 8.180 nan 0.000 0.557 103 G N 4.004 112.715 108.800 -0.149 0.000 2.144 103 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 103 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 103 G C -0.379 174.515 174.900 -0.009 0.000 0.988 103 G CA -0.195 44.878 45.100 -0.044 0.000 0.659 103 G HN 0.592 nan 8.290 nan 0.000 0.522 104 L N 1.328 122.510 121.223 -0.069 0.000 2.573 104 L HA 0.291 4.631 4.340 -0.000 0.000 0.290 104 L C 1.029 177.910 176.870 0.018 0.000 1.247 104 L CA 0.399 55.186 54.840 -0.088 0.000 0.876 104 L CB 0.027 42.036 42.059 -0.083 0.000 1.123 104 L HN 0.362 nan 8.230 nan 0.000 0.505 105 H N 4.426 123.473 119.070 -0.038 0.000 3.220 105 H HA 0.034 4.589 4.556 -0.000 0.000 0.225 105 H C 1.224 176.510 175.328 -0.071 0.000 1.869 105 H CA -0.170 55.861 56.048 -0.028 0.000 1.428 105 H CB 0.390 30.145 29.762 -0.013 0.000 1.792 105 H HN 0.654 nan 8.280 nan 0.000 0.595 106 V N 1.511 121.399 119.914 -0.044 0.000 2.490 106 V HA -0.282 3.838 4.120 -0.000 0.000 0.250 106 V C 1.445 177.355 176.094 -0.305 0.000 1.061 106 V CA 1.762 63.933 62.300 -0.215 0.000 1.064 106 V CB -0.468 31.176 31.823 -0.298 0.000 0.670 106 V HN 0.528 nan 8.190 nan 0.000 0.461 107 F N 0.487 120.370 119.950 -0.112 0.000 2.206 107 F HA -0.010 4.517 4.527 -0.000 0.000 0.298 107 F C 2.561 178.296 175.800 -0.108 0.000 1.090 107 F CA 1.577 59.478 58.000 -0.165 0.000 1.323 107 F CB -0.574 38.273 39.000 -0.255 0.000 1.028 107 F HN 0.054 nan 8.300 nan 0.000 0.492 108 R N 0.226 120.781 120.500 0.092 0.000 2.081 108 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 108 R C 2.227 178.539 176.300 0.019 0.000 1.131 108 R CA 1.529 57.656 56.100 0.045 0.000 0.960 108 R CB -0.677 29.658 30.300 0.059 0.000 0.856 108 R HN 0.305 nan 8.270 nan 0.000 0.436 109 I N 0.724 121.296 120.570 0.003 0.000 2.286 109 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 109 I C 2.608 178.703 176.117 -0.037 0.000 1.115 109 I CA 1.143 62.430 61.300 -0.023 0.000 1.392 109 I CB -0.356 37.618 38.000 -0.045 0.000 1.065 109 I HN 0.193 nan 8.210 nan 0.000 0.418 110 A N 0.358 123.147 122.820 -0.052 0.000 1.908 110 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 110 A C 2.238 179.808 177.584 -0.024 0.000 1.181 110 A CA 1.823 53.830 52.037 -0.050 0.000 0.627 110 A CB -0.557 18.409 19.000 -0.056 0.000 0.818 110 A HN 0.441 nan 8.150 nan 0.000 0.445 111 E N -0.424 119.771 120.200 -0.009 0.000 2.047 111 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 111 E C 1.954 178.547 176.600 -0.011 0.000 0.987 111 E CA 1.064 57.459 56.400 -0.008 0.000 0.799 111 E CB -0.255 29.441 29.700 -0.006 0.000 0.752 111 E HN 0.608 nan 8.360 nan 0.000 0.449 112 L N 0.991 122.208 121.223 -0.009 0.000 2.191 112 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 112 L C 2.350 179.213 176.870 -0.011 0.000 1.103 112 L CA 1.089 55.925 54.840 -0.008 0.000 0.769 112 L CB -0.223 41.834 42.059 -0.004 0.000 0.908 112 L HN 0.135 nan 8.230 nan 0.000 0.438 113 S N -0.802 114.888 115.700 -0.016 0.000 2.605 113 S HA 0.208 4.678 4.470 -0.000 0.000 0.217 113 S C 1.319 175.909 174.600 -0.017 0.000 0.958 113 S CA 0.175 58.365 58.200 -0.017 0.000 0.919 113 S CB 0.195 63.380 63.200 -0.025 0.000 0.780 113 S HN 0.472 nan 8.310 nan 0.000 0.507 114 G N 2.150 110.941 108.800 -0.015 0.000 2.298 114 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.287 114 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.287 114 G C 0.172 175.061 174.900 -0.017 0.000 1.075 114 G CA 0.042 45.133 45.100 -0.014 0.000 0.960 114 G HN 1.009 nan 8.290 nan 0.000 0.502 115 N N -1.441 117.246 118.700 -0.021 0.000 2.740 115 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 115 N C 0.775 176.265 175.510 -0.033 0.000 1.062 115 N CA 1.522 54.557 53.050 -0.025 0.000 0.704 115 N CB -0.319 38.159 38.487 -0.016 0.000 0.968 115 N HN 0.656 nan 8.380 nan 0.000 0.547 116 R N -0.366 120.111 120.500 -0.039 0.000 2.903 116 R HA 0.270 4.610 4.340 -0.000 0.000 0.363 116 R C -1.704 174.560 176.300 -0.061 0.000 1.161 116 R CA -1.055 55.017 56.100 -0.046 0.000 1.109 116 R CB 0.580 30.860 30.300 -0.033 0.000 1.399 116 R HN 0.361 nan 8.270 nan 0.000 0.587 117 P HA -0.159 nan 4.420 nan 0.000 0.217 117 P C 1.385 178.617 177.300 -0.113 0.000 1.150 117 P CA 0.629 63.670 63.100 -0.099 0.000 0.832 117 P CB 0.429 32.052 31.700 -0.129 0.000 0.787 118 L N -0.051 121.089 121.223 -0.139 0.000 2.056 118 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 118 L C 2.301 179.109 176.870 -0.103 0.000 1.078 118 L CA 2.213 56.962 54.840 -0.152 0.000 0.749 118 L CB -1.704 40.229 42.059 -0.210 0.000 0.901 118 L HN -0.086 nan 8.230 nan 0.000 0.433 119 T N -0.727 113.776 114.554 -0.085 0.000 2.674 119 T HA -0.160 4.190 4.350 -0.000 0.000 0.265 119 T C 1.923 176.610 174.700 -0.022 0.000 1.039 119 T CA 2.053 64.113 62.100 -0.066 0.000 1.150 119 T CB -0.501 68.332 68.868 -0.059 0.000 0.864 119 T HN 0.396 nan 8.240 nan 0.000 0.427 120 V N -0.113 119.792 119.914 -0.016 0.000 2.453 120 V HA 0.015 4.135 4.120 -0.000 0.000 0.247 120 V C 2.212 178.301 176.094 -0.008 0.000 1.048 120 V CA 1.270 63.577 62.300 0.012 0.000 1.049 120 V CB -0.949 30.869 31.823 -0.007 0.000 0.672 120 V HN 0.455 nan 8.190 nan 0.000 0.457 121 I N -0.651 119.896 120.570 -0.039 0.000 2.286 121 I HA -0.123 4.047 4.170 -0.000 0.000 0.245 121 I C 2.852 178.954 176.117 -0.025 0.000 1.104 121 I CA 1.590 62.859 61.300 -0.052 0.000 1.397 121 I CB -0.262 37.692 38.000 -0.077 0.000 1.072 121 I HN 0.235 nan 8.210 nan 0.000 0.417 122 M N -0.358 119.231 119.600 -0.019 0.000 2.086 122 M HA -0.268 4.212 4.480 -0.000 0.000 0.261 122 M C 2.418 178.746 176.300 0.047 0.000 1.067 122 M CA 1.851 57.154 55.300 0.005 0.000 1.116 122 M CB -1.450 31.086 32.600 -0.106 0.000 1.348 122 M HN 0.394 nan 8.290 nan 0.000 0.407 123 H N -0.566 118.442 119.070 -0.102 0.000 2.353 123 H HA -0.132 4.424 4.556 -0.000 0.000 0.300 123 H C 1.681 177.030 175.328 0.034 0.000 1.090 123 H CA 1.791 57.803 56.048 -0.060 0.000 1.327 123 H CB 0.433 30.157 29.762 -0.062 0.000 1.383 123 H HN 0.274 nan 8.280 nan 0.000 0.508 124 T N 0.895 115.431 114.554 -0.030 0.000 2.746 124 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 124 T C 2.124 176.803 174.700 -0.035 0.000 1.039 124 T CA 1.426 63.465 62.100 -0.101 0.000 1.142 124 T CB -0.148 68.662 68.868 -0.096 0.000 0.866 124 T HN 0.296 nan 8.240 nan 0.000 0.444 125 I N -0.065 120.500 120.570 -0.009 0.000 2.315 125 I HA -0.090 4.080 4.170 -0.000 0.000 0.248 125 I C 1.948 178.148 176.117 0.138 0.000 1.117 125 I CA 1.084 62.337 61.300 -0.078 0.000 1.404 125 I CB -0.280 37.624 38.000 -0.160 0.000 1.071 125 I HN 0.137 nan 8.210 nan 0.000 0.419 126 F N 0.977 120.943 119.950 0.026 0.000 2.134 126 F HA -0.223 4.303 4.527 -0.000 0.000 0.299 126 F C 2.708 178.560 175.800 0.086 0.000 1.097 126 F CA 1.309 59.367 58.000 0.097 0.000 1.264 126 F CB -0.644 38.444 39.000 0.146 0.000 1.001 126 F HN 0.095 nan 8.300 nan 0.000 0.479 127 Q N -0.121 119.816 119.800 0.228 0.000 2.079 127 Q HA -0.219 4.121 4.340 -0.000 0.000 0.200 127 Q C 2.209 178.250 176.000 0.068 0.000 0.974 127 Q CA 1.571 57.441 55.803 0.112 0.000 0.840 127 Q CB -0.590 28.147 28.738 -0.001 0.000 0.898 127 Q HN 0.420 nan 8.270 nan 0.000 0.430 128 E N 1.027 121.257 120.200 0.050 0.000 2.110 128 E HA -0.141 4.208 4.350 -0.000 0.000 0.193 128 E C 1.408 178.055 176.600 0.079 0.000 0.988 128 E CA 1.121 57.554 56.400 0.055 0.000 0.804 128 E CB 0.088 29.817 29.700 0.048 0.000 0.745 128 E HN 0.154 nan 8.360 nan 0.000 0.458 129 R N -0.062 120.484 120.500 0.078 0.000 2.317 129 R HA 0.049 4.389 4.340 -0.000 0.000 0.208 129 R C 0.031 176.354 176.300 0.037 0.000 0.914 129 R CA 0.606 56.746 56.100 0.067 0.000 1.060 129 R CB 0.205 30.538 30.300 0.055 0.000 1.015 129 R HN 0.096 nan 8.270 nan 0.000 0.498 130 D N 0.285 120.714 120.400 0.048 0.000 2.837 130 D HA -0.189 4.451 4.640 -0.000 0.000 0.230 130 D C 0.509 176.830 176.300 0.036 0.000 1.152 130 D CA 0.472 54.498 54.000 0.043 0.000 0.736 130 D CB -1.010 39.802 40.800 0.020 0.000 1.084 130 D HN 0.263 nan 8.370 nan 0.000 0.429 131 L N -0.710 120.539 121.223 0.043 0.000 2.201 131 L HA -0.106 4.233 4.340 -0.000 0.000 0.212 131 L C 2.406 179.400 176.870 0.205 0.000 1.105 131 L CA 0.601 55.483 54.840 0.069 0.000 0.775 131 L CB -0.193 41.723 42.059 -0.239 0.000 0.913 131 L HN 0.198 nan 8.230 nan 0.000 0.440 132 L N -0.389 120.971 121.223 0.228 0.000 2.056 132 L HA -0.210 4.130 4.340 -0.000 0.000 0.207 132 L C 2.583 179.537 176.870 0.140 0.000 1.078 132 L CA 1.598 56.576 54.840 0.230 0.000 0.749 132 L CB -0.519 41.670 42.059 0.216 0.000 0.901 132 L HN 0.110 nan 8.230 nan 0.000 0.433 133 K N -0.816 119.634 120.400 0.083 0.000 2.025 133 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 133 K C 2.122 178.706 176.600 -0.026 0.000 1.049 133 K CA 1.664 57.970 56.287 0.031 0.000 0.933 133 K CB -0.099 32.410 32.500 0.015 0.000 0.714 133 K HN 0.227 nan 8.250 nan 0.000 0.438 134 T N 0.282 114.778 114.554 -0.096 0.000 2.720 134 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 134 T C 1.007 175.431 174.700 -0.460 0.000 1.037 134 T CA 1.363 63.267 62.100 -0.327 0.000 1.144 134 T CB -0.147 68.429 68.868 -0.488 0.000 0.864 134 T HN 0.114 nan 8.240 nan 0.000 0.444 135 F N 0.826 120.804 119.950 0.047 0.000 2.639 135 F HA 0.400 4.927 4.527 -0.000 0.000 0.302 135 F C 0.805 176.645 175.800 0.065 0.000 1.097 135 F CA -0.681 57.357 58.000 0.063 0.000 1.294 135 F CB -0.224 38.831 39.000 0.093 0.000 1.027 135 F HN -0.073 nan 8.300 nan 0.000 0.550 136 K N 1.090 121.583 120.400 0.154 0.000 3.148 136 K HA -0.215 4.105 4.320 -0.000 0.000 0.267 136 K C -0.358 176.316 176.600 0.122 0.000 0.996 136 K CA 0.342 56.696 56.287 0.112 0.000 0.737 136 K CB -1.906 30.644 32.500 0.084 0.000 1.308 136 K HN 0.341 nan 8.250 nan 0.000 0.470 137 I N 1.644 122.304 120.570 0.151 0.000 2.337 137 I HA 0.125 4.295 4.170 -0.000 0.000 0.291 137 I C -1.834 174.326 176.117 0.072 0.000 1.046 137 I CA -2.296 59.072 61.300 0.112 0.000 1.324 137 I CB 0.425 38.524 38.000 0.166 0.000 1.409 137 I HN -0.120 nan 8.210 nan 0.000 0.494 138 P HA -0.031 nan 4.420 nan 0.000 0.267 138 P C 0.897 178.196 177.300 -0.001 0.000 1.205 138 P CA 0.011 63.123 63.100 0.019 0.000 0.765 138 P CB 1.063 32.767 31.700 0.007 0.000 0.828 139 V N 3.047 122.962 119.914 0.001 0.000 2.332 139 V HA -0.267 3.852 4.120 -0.000 0.000 0.248 139 V C 1.438 177.475 176.094 -0.095 0.000 1.055 139 V CA 2.244 64.518 62.300 -0.043 0.000 1.038 139 V CB -0.685 31.136 31.823 -0.003 0.000 0.651 139 V HN 0.493 nan 8.190 nan 0.000 0.450 140 D N -0.581 119.786 120.400 -0.055 0.000 2.144 140 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 140 D C 2.249 178.515 176.300 -0.055 0.000 0.984 140 D CA 1.863 55.830 54.000 -0.055 0.000 0.834 140 D CB -0.437 40.346 40.800 -0.028 0.000 0.955 140 D HN 0.507 nan 8.370 nan 0.000 0.465 141 T N 1.327 115.853 114.554 -0.045 0.000 2.746 141 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 141 T C 1.941 176.608 174.700 -0.055 0.000 1.039 141 T CA 0.493 62.569 62.100 -0.041 0.000 1.142 141 T CB -0.324 68.517 68.868 -0.045 0.000 0.866 141 T HN 0.039 nan 8.240 nan 0.000 0.444 142 L N 1.278 122.442 121.223 -0.098 0.000 1.989 142 L HA -0.055 4.285 4.340 -0.000 0.000 0.211 142 L C 2.083 178.867 176.870 -0.144 0.000 1.071 142 L CA 1.647 56.398 54.840 -0.148 0.000 0.749 142 L CB -0.762 41.171 42.059 -0.210 0.000 0.890 142 L HN 0.148 nan 8.230 nan 0.000 0.431 143 I N -0.707 119.751 120.570 -0.185 0.000 2.226 143 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 143 I C 2.383 178.447 176.117 -0.089 0.000 1.100 143 I CA 1.596 62.794 61.300 -0.170 0.000 1.374 143 I CB -1.893 35.996 38.000 -0.185 0.000 1.057 143 I HN 0.300 nan 8.210 nan 0.000 0.413 144 T N 0.358 114.880 114.554 -0.053 0.000 2.708 144 T HA -0.237 4.113 4.350 -0.000 0.000 0.266 144 T C 1.877 176.569 174.700 -0.014 0.000 1.037 144 T CA 1.528 63.613 62.100 -0.025 0.000 1.146 144 T CB -0.517 68.348 68.868 -0.005 0.000 0.865 144 T HN 0.320 nan 8.240 nan 0.000 0.435 145 Y N 1.694 121.939 120.300 -0.092 0.000 2.145 145 Y HA -0.061 4.488 4.550 -0.000 0.000 0.286 145 Y C 2.029 177.884 175.900 -0.074 0.000 1.145 145 Y CA 1.105 59.155 58.100 -0.084 0.000 1.148 145 Y CB -0.556 37.836 38.460 -0.114 0.000 0.981 145 Y HN 0.110 nan 8.280 nan 0.000 0.507 146 L N -0.647 120.501 121.223 -0.125 0.000 2.042 146 L HA -0.296 4.044 4.340 -0.000 0.000 0.210 146 L C 2.537 179.293 176.870 -0.190 0.000 1.076 146 L CA 1.445 56.176 54.840 -0.182 0.000 0.749 146 L CB -0.553 41.435 42.059 -0.117 0.000 0.893 146 L HN 0.330 nan 8.230 nan 0.000 0.432 147 M N -1.014 118.506 119.600 -0.133 0.000 2.117 147 M HA -0.153 4.327 4.480 -0.000 0.000 0.262 147 M C 2.324 178.576 176.300 -0.081 0.000 1.065 147 M CA 1.778 57.026 55.300 -0.087 0.000 1.114 147 M CB -1.240 31.325 32.600 -0.059 0.000 1.361 147 M HN 0.263 nan 8.290 nan 0.000 0.408 148 T N 1.554 116.031 114.554 -0.130 0.000 2.777 148 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 148 T C 1.847 176.484 174.700 -0.105 0.000 1.040 148 T CA 1.102 63.147 62.100 -0.092 0.000 1.141 148 T CB -0.377 68.404 68.868 -0.145 0.000 0.868 148 T HN 0.227 nan 8.240 nan 0.000 0.444 149 L N 1.458 122.462 121.223 -0.366 0.000 2.017 149 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 149 L C 2.434 179.314 176.870 0.017 0.000 1.073 149 L CA 1.993 56.641 54.840 -0.319 0.000 0.745 149 L CB -0.668 41.075 42.059 -0.527 0.000 0.894 149 L HN 0.262 nan 8.230 nan 0.000 0.432 150 E N -0.844 119.365 120.200 0.015 0.000 2.110 150 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 150 E C 1.659 178.352 176.600 0.155 0.000 0.988 150 E CA 1.446 57.911 56.400 0.108 0.000 0.804 150 E CB -0.064 29.628 29.700 -0.013 0.000 0.745 150 E HN 0.538 nan 8.360 nan 0.000 0.458 151 D N -0.550 119.911 120.400 0.102 0.000 2.218 151 D HA -0.131 4.509 4.640 -0.000 0.000 0.204 151 D C 1.121 177.424 176.300 0.006 0.000 0.976 151 D CA 0.973 55.005 54.000 0.053 0.000 0.853 151 D CB -0.157 40.657 40.800 0.024 0.000 0.939 151 D HN 0.375 nan 8.370 nan 0.000 0.481 152 H N -1.727 117.352 119.070 0.016 0.000 2.539 152 H HA 0.121 4.677 4.556 -0.000 0.000 0.267 152 H C -0.232 175.100 175.328 0.006 0.000 0.982 152 H CA 0.049 56.091 56.048 -0.009 0.000 1.146 152 H CB -0.144 29.564 29.762 -0.090 0.000 1.382 152 H HN 0.142 nan 8.280 nan 0.000 0.577 153 Y N 0.712 121.098 120.300 0.143 0.000 2.299 153 Y HA 0.112 4.662 4.550 -0.000 0.000 0.326 153 Y C 0.646 176.686 175.900 0.233 0.000 1.164 153 Y CA -0.298 57.889 58.100 0.146 0.000 1.234 153 Y CB 0.531 39.013 38.460 0.036 0.000 1.219 153 Y HN 0.236 nan 8.280 nan 0.000 0.497 154 H N 1.957 121.136 119.070 0.181 0.000 2.690 154 H HA 0.232 4.787 4.556 -0.000 0.000 0.314 154 H C 0.440 175.832 175.328 0.106 0.000 1.069 154 H CA -0.101 56.016 56.048 0.114 0.000 1.436 154 H CB 1.438 31.271 29.762 0.118 0.000 1.462 154 H HN 0.961 nan 8.280 nan 0.000 0.511 155 A N 3.149 126.069 122.820 0.166 0.000 2.067 155 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 155 A C 1.498 179.141 177.584 0.097 0.000 1.158 155 A CA 1.458 53.556 52.037 0.102 0.000 0.661 155 A CB -0.121 18.908 19.000 0.048 0.000 0.801 155 A HN 0.815 nan 8.150 nan 0.000 0.452 156 D N -0.983 119.489 120.400 0.121 0.000 2.368 156 D HA 0.174 4.814 4.640 -0.000 0.000 0.218 156 D C -0.168 176.208 176.300 0.127 0.000 1.112 156 D CA -0.137 53.924 54.000 0.102 0.000 0.834 156 D CB -0.345 40.503 40.800 0.080 0.000 0.953 156 D HN 0.078 nan 8.370 nan 0.000 0.505 157 V N 1.233 121.244 119.914 0.162 0.000 2.407 157 V HA 0.483 4.603 4.120 -0.000 0.000 0.278 157 V C 1.426 177.592 176.094 0.119 0.000 1.037 157 V CA -0.236 62.158 62.300 0.157 0.000 0.900 157 V CB 1.187 33.124 31.823 0.191 0.000 0.983 157 V HN 0.235 nan 8.190 nan 0.000 0.459 158 A N 4.031 126.912 122.820 0.100 0.000 1.930 158 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 158 A C 1.733 179.373 177.584 0.094 0.000 1.175 158 A CA 1.656 53.737 52.037 0.073 0.000 0.627 158 A CB -0.258 18.769 19.000 0.045 0.000 0.815 158 A HN 0.913 nan 8.150 nan 0.000 0.443 159 Y N -1.076 119.194 120.300 -0.051 0.000 2.447 159 Y HA 0.205 4.755 4.550 -0.000 0.000 0.286 159 Y C 0.772 176.523 175.900 -0.248 0.000 1.153 159 Y CA 0.466 58.474 58.100 -0.154 0.000 1.241 159 Y CB 0.237 38.463 38.460 -0.389 0.000 1.284 159 Y HN 0.350 nan 8.280 nan 0.000 0.520 160 H N 2.079 121.170 119.070 0.035 0.000 3.220 160 H HA 0.178 4.734 4.556 -0.000 0.000 0.225 160 H C -0.772 174.597 175.328 0.068 0.000 1.869 160 H CA -0.065 55.938 56.048 -0.076 0.000 1.428 160 H CB -1.004 28.466 29.762 -0.486 0.000 1.792 160 H HN 0.401 nan 8.280 nan 0.000 0.595 161 N N -0.904 117.855 118.700 0.098 0.000 3.002 161 N HA 0.046 4.786 4.740 -0.000 0.000 0.331 161 N C 1.049 176.450 175.510 -0.181 0.000 1.384 161 N CA -0.947 52.175 53.050 0.119 0.000 0.780 161 N CB 0.365 38.901 38.487 0.083 0.000 1.492 161 N HN 0.104 nan 8.380 nan 0.000 0.608 162 N N 0.230 118.785 118.700 -0.242 0.000 2.272 162 N HA -0.155 4.585 4.740 -0.000 0.000 0.185 162 N C 1.152 176.439 175.510 -0.371 0.000 1.014 162 N CA 1.378 54.126 53.050 -0.503 0.000 0.870 162 N CB -0.598 37.748 38.487 -0.235 0.000 0.975 162 N HN 0.703 nan 8.380 nan 0.000 0.433 163 I N 0.131 120.582 120.570 -0.198 0.000 2.286 163 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 163 I C 2.590 178.656 176.117 -0.086 0.000 1.104 163 I CA 1.310 62.521 61.300 -0.149 0.000 1.397 163 I CB -0.563 37.364 38.000 -0.122 0.000 1.072 163 I HN 0.167 nan 8.210 nan 0.000 0.417 164 H N 1.679 120.619 119.070 -0.217 0.000 2.353 164 H HA -0.110 4.446 4.556 -0.000 0.000 0.300 164 H C 2.157 177.263 175.328 -0.370 0.000 1.090 164 H CA 1.712 57.497 56.048 -0.439 0.000 1.327 164 H CB -0.058 29.316 29.762 -0.648 0.000 1.383 164 H HN 0.268 nan 8.280 nan 0.000 0.508 165 A N 0.998 123.465 122.820 -0.588 0.000 1.877 165 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 165 A C 2.679 180.019 177.584 -0.406 0.000 1.186 165 A CA 1.927 53.594 52.037 -0.616 0.000 0.620 165 A CB -1.453 16.981 19.000 -0.943 0.000 0.822 165 A HN 0.631 nan 8.150 nan 0.000 0.443 166 A N -0.090 122.517 122.820 -0.355 0.000 1.940 166 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 166 A C 1.840 179.295 177.584 -0.214 0.000 1.176 166 A CA 2.303 54.196 52.037 -0.239 0.000 0.631 166 A CB -0.726 18.148 19.000 -0.210 0.000 0.814 166 A HN 0.582 nan 8.150 nan 0.000 0.446 167 D N -0.643 119.607 120.400 -0.250 0.000 2.117 167 D HA -0.107 4.532 4.640 -0.000 0.000 0.198 167 D C 1.735 177.869 176.300 -0.277 0.000 0.982 167 D CA 1.532 55.385 54.000 -0.245 0.000 0.828 167 D CB -0.081 40.573 40.800 -0.242 0.000 0.967 167 D HN 0.146 nan 8.370 nan 0.000 0.464 168 V N -0.215 119.499 119.914 -0.333 0.000 2.427 168 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 168 V C 2.594 178.606 176.094 -0.136 0.000 1.051 168 V CA 1.007 63.154 62.300 -0.255 0.000 1.048 168 V CB -0.196 31.463 31.823 -0.275 0.000 0.666 168 V HN 0.147 nan 8.190 nan 0.000 0.456 169 V N -0.164 119.683 119.914 -0.112 0.000 2.255 169 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 169 V C 2.542 178.645 176.094 0.015 0.000 1.051 169 V CA 2.384 64.666 62.300 -0.030 0.000 1.018 169 V CB -0.619 31.184 31.823 -0.032 0.000 0.641 169 V HN 0.554 nan 8.190 nan 0.000 0.445 170 Q N -0.223 119.560 119.800 -0.029 0.000 2.119 170 Q HA -0.164 4.176 4.340 -0.000 0.000 0.201 170 Q C 2.386 178.429 176.000 0.071 0.000 0.972 170 Q CA 2.133 57.952 55.803 0.027 0.000 0.847 170 Q CB -0.121 28.590 28.738 -0.045 0.000 0.903 170 Q HN 0.676 nan 8.270 nan 0.000 0.433 171 S N 0.007 115.679 115.700 -0.047 0.000 2.368 171 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 171 S C 2.003 176.719 174.600 0.194 0.000 1.029 171 S CA 1.576 59.769 58.200 -0.013 0.000 0.988 171 S CB -0.451 62.622 63.200 -0.211 0.000 0.838 171 S HN 0.441 nan 8.310 nan 0.000 0.462 172 T N 0.943 115.547 114.554 0.085 0.000 2.720 172 T HA -0.189 4.160 4.350 -0.000 0.000 0.268 172 T C 1.734 176.505 174.700 0.119 0.000 1.037 172 T CA 1.918 64.056 62.100 0.062 0.000 1.144 172 T CB -0.497 68.378 68.868 0.011 0.000 0.864 172 T HN 0.640 nan 8.240 nan 0.000 0.444 173 H N 0.763 119.875 119.070 0.070 0.000 2.352 173 H HA -0.037 4.519 4.556 -0.000 0.000 0.299 173 H C 1.956 177.358 175.328 0.124 0.000 1.097 173 H CA 1.576 57.675 56.048 0.085 0.000 1.311 173 H CB -0.537 29.271 29.762 0.076 0.000 1.377 173 H HN 0.166 nan 8.280 nan 0.000 0.504 174 V N 0.648 120.579 119.914 0.030 0.000 2.379 174 V HA -0.200 3.919 4.120 -0.000 0.000 0.245 174 V C 2.717 178.863 176.094 0.087 0.000 1.044 174 V CA 1.657 63.986 62.300 0.048 0.000 1.036 174 V CB -0.579 31.455 31.823 0.352 0.000 0.664 174 V HN 0.418 nan 8.190 nan 0.000 0.453 175 L N -0.693 120.629 121.223 0.166 0.000 2.083 175 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 175 L C 2.386 179.361 176.870 0.174 0.000 1.083 175 L CA 1.423 56.360 54.840 0.162 0.000 0.752 175 L CB -0.517 41.577 42.059 0.059 0.000 0.899 175 L HN 0.309 nan 8.230 nan 0.000 0.433 176 L N -0.894 120.387 121.223 0.096 0.000 2.191 176 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 176 L C 2.192 179.123 176.870 0.101 0.000 1.103 176 L CA 0.844 55.749 54.840 0.108 0.000 0.769 176 L CB -0.247 41.844 42.059 0.054 0.000 0.908 176 L HN 0.170 nan 8.230 nan 0.000 0.438 177 S N -1.743 113.967 115.700 0.017 0.000 2.631 177 S HA -0.021 4.449 4.470 -0.000 0.000 0.217 177 S C 0.898 175.520 174.600 0.037 0.000 0.958 177 S CA 0.011 58.212 58.200 0.001 0.000 0.920 177 S CB -0.195 62.950 63.200 -0.092 0.000 0.776 177 S HN 0.318 nan 8.310 nan 0.000 0.517 178 T N 3.572 118.175 114.554 0.082 0.000 2.902 178 T HA 0.085 4.435 4.350 -0.000 0.000 0.301 178 T C -1.631 173.094 174.700 0.041 0.000 1.012 178 T CA -1.455 60.688 62.100 0.071 0.000 1.151 178 T CB 0.663 69.608 68.868 0.129 0.000 0.946 178 T HN 0.016 nan 8.240 nan 0.000 0.542 179 P HA -0.121 nan 4.420 nan 0.000 0.217 179 P C 1.202 178.495 177.300 -0.012 0.000 1.151 179 P CA 1.307 64.408 63.100 0.001 0.000 0.849 179 P CB -0.026 31.670 31.700 -0.007 0.000 0.787 180 A N -1.149 121.656 122.820 -0.025 0.000 2.070 180 A HA -0.090 4.229 4.320 -0.000 0.000 0.220 180 A C 1.839 179.386 177.584 -0.061 0.000 1.159 180 A CA 1.161 53.165 52.037 -0.055 0.000 0.656 180 A CB -1.270 17.675 19.000 -0.091 0.000 0.800 180 A HN 0.198 nan 8.150 nan 0.000 0.453 181 L N -0.471 120.741 121.223 -0.018 0.000 2.818 181 L HA 0.191 4.531 4.340 -0.000 0.000 0.243 181 L C 0.555 177.422 176.870 -0.005 0.000 1.185 181 L CA -0.328 54.505 54.840 -0.013 0.000 0.988 181 L CB -0.006 42.136 42.059 0.138 0.000 1.292 181 L HN 0.365 nan 8.230 nan 0.000 0.519 182 E N 1.512 121.707 120.200 -0.008 0.000 2.480 182 E HA 0.098 4.448 4.350 -0.000 0.000 0.258 182 E C 1.074 177.660 176.600 -0.023 0.000 0.984 182 E CA 0.698 57.099 56.400 0.001 0.000 0.930 182 E CB 0.546 30.245 29.700 -0.003 0.000 0.936 182 E HN 0.331 nan 8.360 nan 0.000 0.466 183 A N 2.888 125.708 122.820 -0.001 0.000 2.861 183 A HA -0.228 4.092 4.320 -0.000 0.000 0.261 183 A C 1.089 178.634 177.584 -0.066 0.000 1.351 183 A CA 1.069 53.098 52.037 -0.014 0.000 0.904 183 A CB -1.986 17.003 19.000 -0.018 0.000 1.076 183 A HN 0.470 nan 8.150 nan 0.000 0.729 184 V N -1.736 118.093 119.914 -0.142 0.000 2.446 184 V HA 0.106 4.226 4.120 -0.000 0.000 0.244 184 V C 1.229 177.075 176.094 -0.413 0.000 1.039 184 V CA 1.808 63.894 62.300 -0.356 0.000 1.045 184 V CB -0.356 31.108 31.823 -0.597 0.000 0.681 184 V HN 0.522 nan 8.190 nan 0.000 0.459 185 F N 0.706 120.675 119.950 0.032 0.000 2.399 185 F HA 0.471 4.998 4.527 -0.000 0.000 0.328 185 F C 1.015 176.845 175.800 0.050 0.000 1.084 185 F CA -0.885 57.142 58.000 0.045 0.000 1.053 185 F CB 0.699 39.732 39.000 0.055 0.000 1.209 185 F HN -0.017 nan 8.300 nan 0.000 0.502 186 T N -2.362 112.351 114.554 0.264 0.000 2.816 186 T HA 0.144 4.494 4.350 -0.000 0.000 0.282 186 T C 0.746 175.564 174.700 0.198 0.000 0.993 186 T CA -0.726 61.482 62.100 0.179 0.000 0.994 186 T CB 0.801 69.762 68.868 0.156 0.000 1.025 186 T HN 0.487 nan 8.240 nan 0.000 0.529 187 D N -0.098 120.410 120.400 0.180 0.000 2.144 187 D HA -0.076 4.564 4.640 -0.000 0.000 0.199 187 D C 1.884 178.415 176.300 0.384 0.000 0.984 187 D CA 0.729 54.875 54.000 0.244 0.000 0.834 187 D CB -0.246 40.632 40.800 0.130 0.000 0.955 187 D HN 0.375 nan 8.370 nan 0.000 0.465 188 L N 1.225 122.666 121.223 0.363 0.000 2.056 188 L HA -0.122 4.217 4.340 -0.000 0.000 0.207 188 L C 1.992 178.898 176.870 0.060 0.000 1.078 188 L CA 1.650 56.595 54.840 0.175 0.000 0.749 188 L CB -0.297 41.844 42.059 0.136 0.000 0.901 188 L HN -0.069 nan 8.230 nan 0.000 0.433 189 E N -0.613 119.657 120.200 0.117 0.000 2.072 189 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 189 E C 2.259 178.861 176.600 0.003 0.000 0.985 189 E CA 1.500 57.947 56.400 0.078 0.000 0.801 189 E CB -0.154 29.652 29.700 0.176 0.000 0.750 189 E HN 0.516 nan 8.360 nan 0.000 0.452 190 I N 0.655 121.258 120.570 0.054 0.000 2.142 190 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 190 I C 2.413 178.541 176.117 0.018 0.000 1.078 190 I CA 0.603 61.921 61.300 0.029 0.000 1.343 190 I CB -0.150 37.905 38.000 0.092 0.000 1.046 190 I HN 0.148 nan 8.210 nan 0.000 0.405 191 L N 1.116 122.346 121.223 0.012 0.000 2.042 191 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 191 L C 2.528 179.423 176.870 0.042 0.000 1.076 191 L CA 2.226 57.039 54.840 -0.046 0.000 0.749 191 L CB -0.769 41.142 42.059 -0.246 0.000 0.893 191 L HN 0.220 nan 8.230 nan 0.000 0.432 192 A N -0.579 122.241 122.820 -0.000 0.000 1.877 192 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 192 A C 2.457 180.108 177.584 0.113 0.000 1.186 192 A CA 1.958 54.027 52.037 0.053 0.000 0.620 192 A CB -1.247 17.762 19.000 0.015 0.000 0.822 192 A HN 0.585 nan 8.150 nan 0.000 0.443 193 A N -0.254 122.586 122.820 0.035 0.000 1.902 193 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 193 A C 2.135 179.758 177.584 0.064 0.000 1.181 193 A CA 1.551 53.591 52.037 0.005 0.000 0.623 193 A CB -0.573 18.371 19.000 -0.094 0.000 0.818 193 A HN 0.505 nan 8.150 nan 0.000 0.443 194 I N -2.149 118.490 120.570 0.116 0.000 2.233 194 I HA -0.169 4.001 4.170 -0.000 0.000 0.243 194 I C 2.334 178.602 176.117 0.252 0.000 1.093 194 I CA 1.334 62.741 61.300 0.178 0.000 1.380 194 I CB -0.337 37.787 38.000 0.207 0.000 1.067 194 I HN 0.419 nan 8.210 nan 0.000 0.413 195 F N 1.979 122.033 119.950 0.173 0.000 2.134 195 F HA -0.234 4.293 4.527 -0.000 0.000 0.299 195 F C 2.484 178.346 175.800 0.105 0.000 1.097 195 F CA 1.426 59.541 58.000 0.190 0.000 1.264 195 F CB -0.376 38.767 39.000 0.239 0.000 1.001 195 F HN 0.002 nan 8.300 nan 0.000 0.479 196 A N -0.525 122.364 122.820 0.114 0.000 1.908 196 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 196 A C 2.370 179.943 177.584 -0.019 0.000 1.181 196 A CA 2.132 54.170 52.037 0.001 0.000 0.627 196 A CB -1.317 17.727 19.000 0.074 0.000 0.818 196 A HN 0.439 nan 8.150 nan 0.000 0.445 197 S N -0.205 115.505 115.700 0.017 0.000 2.382 197 S HA -0.051 4.419 4.470 -0.000 0.000 0.228 197 S C 2.274 176.925 174.600 0.086 0.000 1.027 197 S CA 1.189 59.423 58.200 0.056 0.000 0.991 197 S CB -0.450 62.756 63.200 0.009 0.000 0.823 197 S HN 0.809 nan 8.310 nan 0.000 0.469 198 A N 1.757 124.554 122.820 -0.039 0.000 1.898 198 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 198 A C 2.067 179.587 177.584 -0.105 0.000 1.181 198 A CA 1.450 53.431 52.037 -0.093 0.000 0.620 198 A CB -0.663 18.283 19.000 -0.088 0.000 0.819 198 A HN 0.684 nan 8.150 nan 0.000 0.442 199 I N -2.995 117.429 120.570 -0.243 0.000 3.883 199 I HA 0.048 4.218 4.170 -0.000 0.000 0.326 199 I C 1.915 177.937 176.117 -0.157 0.000 1.283 199 I CA 0.746 61.901 61.300 -0.241 0.000 1.161 199 I CB -0.573 37.131 38.000 -0.492 0.000 1.012 199 I HN 0.517 nan 8.210 nan 0.000 0.421 200 H N 0.489 119.493 119.070 -0.110 0.000 2.518 200 H HA -0.097 4.459 4.556 -0.000 0.000 0.289 200 H C 0.062 175.235 175.328 -0.260 0.000 1.051 200 H CA 1.351 57.344 56.048 -0.092 0.000 1.280 200 H CB -0.072 29.662 29.762 -0.046 0.000 1.380 200 H HN 0.398 nan 8.280 nan 0.000 0.566 201 D N 1.169 121.087 120.400 -0.802 0.000 2.599 201 D HA 0.123 4.763 4.640 -0.000 0.000 0.249 201 D C -0.153 175.682 176.300 -0.775 0.000 1.313 201 D CA -0.273 53.123 54.000 -1.008 0.000 0.815 201 D CB 0.871 41.496 40.800 -0.292 0.000 1.077 201 D HN 0.117 nan 8.370 nan 0.000 0.492 202 V N 1.343 120.787 119.914 -0.783 0.000 2.763 202 V HA 0.011 4.131 4.120 -0.000 0.000 0.306 202 V C 0.717 176.595 176.094 -0.359 0.000 1.059 202 V CA 0.719 62.372 62.300 -1.078 0.000 1.138 202 V CB 0.876 32.251 31.823 -0.748 0.000 0.940 202 V HN 0.355 nan 8.190 nan 0.000 0.489 203 D N 2.896 123.096 120.400 -0.333 0.000 2.945 203 D HA -0.218 4.422 4.640 -0.000 0.000 0.225 203 D C 0.133 176.405 176.300 -0.046 0.000 1.158 203 D CA 1.226 55.229 54.000 0.004 0.000 0.805 203 D CB -1.550 39.316 40.800 0.111 0.000 1.098 203 D HN 0.870 nan 8.370 nan 0.000 0.426 204 H N 0.065 119.013 119.070 -0.203 0.000 2.929 204 H HA 0.142 4.698 4.556 -0.000 0.000 0.317 204 H C -1.469 173.628 175.328 -0.385 0.000 1.031 204 H CA -0.410 55.590 56.048 -0.081 0.000 1.466 204 H CB 1.291 31.058 29.762 0.007 0.000 1.482 204 H HN 0.131 nan 8.280 nan 0.000 0.561 205 P HA 0.062 nan 4.420 nan 0.000 0.241 205 P C 0.656 178.037 177.300 0.136 0.000 1.191 205 P CA 1.192 64.289 63.100 -0.004 0.000 0.771 205 P CB 0.557 32.280 31.700 0.040 0.000 0.929 206 G N -0.323 108.691 108.800 0.356 0.000 2.141 206 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.242 206 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.242 206 G C 0.017 175.008 174.900 0.153 0.000 0.982 206 G CA 0.059 45.325 45.100 0.278 0.000 0.662 206 G HN 0.560 nan 8.290 nan 0.000 0.527 207 V N -1.977 117.992 119.914 0.091 0.000 3.040 207 V HA 0.962 5.082 4.120 -0.000 0.000 0.312 207 V C 0.518 176.635 176.094 0.039 0.000 1.115 207 V CA -0.133 62.120 62.300 -0.079 0.000 0.998 207 V CB 1.583 33.158 31.823 -0.413 0.000 1.042 207 V HN 1.420 nan 8.190 nan 0.000 0.433 208 S N 1.495 117.225 115.700 0.050 0.000 2.645 208 S HA 0.309 4.778 4.470 -0.000 0.000 0.266 208 S C 0.767 175.420 174.600 0.088 0.000 1.258 208 S CA -0.192 58.051 58.200 0.073 0.000 0.990 208 S CB 0.697 63.916 63.200 0.031 0.000 0.967 208 S HN 0.802 nan 8.310 nan 0.000 0.556 209 N N 0.844 119.574 118.700 0.050 0.000 2.104 209 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 209 N C 1.710 177.252 175.510 0.053 0.000 1.024 209 N CA 1.612 54.683 53.050 0.036 0.000 0.853 209 N CB -0.751 37.750 38.487 0.024 0.000 1.008 209 N HN 0.766 nan 8.380 nan 0.000 0.424 210 Q N 0.108 119.942 119.800 0.057 0.000 2.084 210 Q HA -0.030 4.310 4.340 -0.000 0.000 0.202 210 Q C 1.844 177.884 176.000 0.066 0.000 0.978 210 Q CA 1.093 56.923 55.803 0.045 0.000 0.844 210 Q CB -0.543 28.212 28.738 0.028 0.000 0.898 210 Q HN 0.407 nan 8.270 nan 0.000 0.426 211 F N -0.215 119.718 119.950 -0.028 0.000 2.134 211 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 211 F C 1.504 177.295 175.800 -0.016 0.000 1.097 211 F CA 1.290 59.278 58.000 -0.019 0.000 1.264 211 F CB -0.097 38.895 39.000 -0.012 0.000 1.001 211 F HN 0.092 nan 8.300 nan 0.000 0.479 212 L N -0.153 121.164 121.223 0.156 0.000 2.083 212 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 212 L C 2.423 179.259 176.870 -0.055 0.000 1.083 212 L CA 1.313 56.181 54.840 0.047 0.000 0.752 212 L CB -0.653 41.449 42.059 0.072 0.000 0.899 212 L HN 0.200 nan 8.230 nan 0.000 0.433 213 I N -0.107 120.440 120.570 -0.038 0.000 2.202 213 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 213 I C 2.094 178.157 176.117 -0.091 0.000 1.091 213 I CA 1.078 62.349 61.300 -0.047 0.000 1.368 213 I CB -0.361 37.627 38.000 -0.020 0.000 1.058 213 I HN 0.305 nan 8.210 nan 0.000 0.410 214 N N 0.294 118.917 118.700 -0.129 0.000 2.309 214 N HA -0.117 4.623 4.740 -0.000 0.000 0.182 214 N C 1.655 177.032 175.510 -0.221 0.000 1.018 214 N CA 1.792 54.747 53.050 -0.158 0.000 0.876 214 N CB -0.486 37.904 38.487 -0.162 0.000 0.972 214 N HN 0.457 nan 8.380 nan 0.000 0.434 215 T N -2.194 112.167 114.554 -0.323 0.000 3.122 215 T HA 0.121 4.471 4.350 -0.000 0.000 0.250 215 T C 0.204 174.801 174.700 -0.172 0.000 1.067 215 T CA -0.428 61.484 62.100 -0.314 0.000 0.966 215 T CB -0.123 68.433 68.868 -0.520 0.000 1.002 215 T HN 0.024 nan 8.240 nan 0.000 0.542 216 N N 2.246 120.870 118.700 -0.128 0.000 2.727 216 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 216 N C 0.097 175.567 175.510 -0.067 0.000 1.048 216 N CA 1.054 54.056 53.050 -0.080 0.000 0.714 216 N CB -1.903 36.544 38.487 -0.067 0.000 0.959 216 N HN 0.904 nan 8.380 nan 0.000 0.544 217 S N -0.923 114.737 115.700 -0.067 0.000 2.576 217 S HA 0.148 4.618 4.470 -0.000 0.000 0.272 217 S C 1.373 175.949 174.600 -0.041 0.000 1.352 217 S CA -0.442 57.733 58.200 -0.041 0.000 1.021 217 S CB 1.638 64.828 63.200 -0.017 0.000 0.887 217 S HN 0.116 nan 8.310 nan 0.000 0.542 218 E N 0.813 120.988 120.200 -0.041 0.000 2.110 218 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 218 E C 1.852 178.404 176.600 -0.079 0.000 0.988 218 E CA 0.989 57.354 56.400 -0.059 0.000 0.804 218 E CB -0.449 29.218 29.700 -0.055 0.000 0.745 218 E HN 0.705 nan 8.360 nan 0.000 0.458 219 L N 0.152 121.333 121.223 -0.069 0.000 2.046 219 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 219 L C 2.458 179.347 176.870 0.032 0.000 1.077 219 L CA 1.162 55.974 54.840 -0.047 0.000 0.747 219 L CB -0.417 41.600 42.059 -0.071 0.000 0.896 219 L HN 0.071 nan 8.230 nan 0.000 0.432 220 A N -0.198 122.628 122.820 0.010 0.000 1.930 220 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 220 A C 2.202 179.787 177.584 0.002 0.000 1.175 220 A CA 1.175 53.226 52.037 0.025 0.000 0.627 220 A CB -0.556 18.443 19.000 -0.002 0.000 0.815 220 A HN 0.359 nan 8.150 nan 0.000 0.443 221 L N -1.313 119.888 121.223 -0.037 0.000 2.093 221 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 221 L C 2.790 179.603 176.870 -0.096 0.000 1.085 221 L CA 1.644 56.451 54.840 -0.055 0.000 0.755 221 L CB -0.377 41.646 42.059 -0.059 0.000 0.904 221 L HN 0.564 nan 8.230 nan 0.000 0.435 222 M N -1.125 118.373 119.600 -0.170 0.000 2.132 222 M HA -0.225 4.255 4.480 -0.000 0.000 0.263 222 M C 1.374 177.426 176.300 -0.413 0.000 1.065 222 M CA 1.911 56.996 55.300 -0.359 0.000 1.122 222 M CB 0.053 32.302 32.600 -0.584 0.000 1.365 222 M HN 0.111 nan 8.290 nan 0.000 0.411 223 Y N 0.882 121.168 120.300 -0.024 0.000 2.524 223 Y HA 0.252 4.802 4.550 -0.000 0.000 0.266 223 Y C 0.338 176.231 175.900 -0.011 0.000 1.180 223 Y CA -0.548 57.544 58.100 -0.013 0.000 1.244 223 Y CB -0.399 38.051 38.460 -0.016 0.000 1.125 223 Y HN 0.363 nan 8.280 nan 0.000 0.524 224 N N 1.401 120.149 118.700 0.080 0.000 2.727 224 N HA -0.248 4.492 4.740 -0.000 0.000 0.249 224 N C -0.627 174.916 175.510 0.055 0.000 1.048 224 N CA 1.366 54.446 53.050 0.050 0.000 0.714 224 N CB -1.065 37.448 38.487 0.042 0.000 0.959 224 N HN 0.474 nan 8.380 nan 0.000 0.544 225 D N -2.204 118.232 120.400 0.059 0.000 3.077 225 D HA -0.173 4.467 4.640 -0.000 0.000 0.217 225 D C 0.022 176.347 176.300 0.041 0.000 1.162 225 D CA 1.750 55.774 54.000 0.041 0.000 0.943 225 D CB -1.326 39.486 40.800 0.020 0.000 1.122 225 D HN 0.585 nan 8.370 nan 0.000 0.413 226 S N -0.432 115.302 115.700 0.057 0.000 2.474 226 S HA 0.433 4.902 4.470 -0.000 0.000 0.321 226 S C 0.271 174.878 174.600 0.012 0.000 1.080 226 S CA 0.286 58.508 58.200 0.038 0.000 1.106 226 S CB 1.037 64.264 63.200 0.045 0.000 0.984 226 S HN 0.199 nan 8.310 nan 0.000 0.464 227 S N 2.974 118.671 115.700 -0.004 0.000 3.477 227 S HA -0.138 4.332 4.470 -0.000 0.000 0.371 227 S C 1.297 175.828 174.600 -0.115 0.000 0.965 227 S CA 0.566 58.745 58.200 -0.036 0.000 1.239 227 S CB -1.982 61.199 63.200 -0.032 0.000 0.918 227 S HN 0.715 nan 8.310 nan 0.000 0.498 228 V N 0.578 120.445 119.914 -0.078 0.000 2.233 228 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 228 V C 2.250 178.199 176.094 -0.242 0.000 1.050 228 V CA 2.522 64.764 62.300 -0.096 0.000 1.010 228 V CB -0.477 31.352 31.823 0.009 0.000 0.637 228 V HN 0.687 nan 8.190 nan 0.000 0.444 229 L N -0.582 120.510 121.223 -0.217 0.000 2.056 229 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 229 L C 2.594 179.091 176.870 -0.622 0.000 1.078 229 L CA 1.449 56.042 54.840 -0.411 0.000 0.749 229 L CB -0.510 41.376 42.059 -0.288 0.000 0.901 229 L HN 0.330 nan 8.230 nan 0.000 0.433 230 E N -0.225 119.837 120.200 -0.229 0.000 2.106 230 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 230 E C 1.973 178.490 176.600 -0.137 0.000 0.984 230 E CA 0.723 57.110 56.400 -0.023 0.000 0.806 230 E CB -0.171 29.572 29.700 0.072 0.000 0.750 230 E HN 0.339 nan 8.360 nan 0.000 0.458 231 N N -0.015 118.487 118.700 -0.330 0.000 2.120 231 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 231 N C 1.757 177.020 175.510 -0.412 0.000 1.024 231 N CA 1.158 53.925 53.050 -0.471 0.000 0.852 231 N CB -0.204 37.685 38.487 -0.998 0.000 1.003 231 N HN 0.247 nan 8.380 nan 0.000 0.424 232 H N 0.909 119.625 119.070 -0.589 0.000 2.357 232 H HA -0.036 4.520 4.556 -0.000 0.000 0.301 232 H C 1.808 177.056 175.328 -0.132 0.000 1.082 232 H CA 1.665 57.565 56.048 -0.248 0.000 1.342 232 H CB -0.151 29.482 29.762 -0.215 0.000 1.389 232 H HN 0.287 nan 8.280 nan 0.000 0.511 233 H N 0.001 118.980 119.070 -0.152 0.000 2.319 233 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 233 H C 2.649 177.889 175.328 -0.146 0.000 1.092 233 H CA 1.470 57.401 56.048 -0.195 0.000 1.302 233 H CB -0.596 29.112 29.762 -0.090 0.000 1.373 233 H HN 0.340 nan 8.280 nan 0.000 0.497 234 L N 0.158 121.423 121.223 0.071 0.000 2.017 234 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 234 L C 2.895 179.906 176.870 0.235 0.000 1.073 234 L CA 1.108 56.030 54.840 0.137 0.000 0.745 234 L CB -0.538 41.662 42.059 0.234 0.000 0.894 234 L HN 0.233 nan 8.230 nan 0.000 0.432 235 A N -0.537 122.392 122.820 0.182 0.000 1.883 235 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 235 A C 2.310 179.983 177.584 0.149 0.000 1.186 235 A CA 2.038 54.209 52.037 0.223 0.000 0.624 235 A CB -0.895 18.258 19.000 0.255 0.000 0.822 235 A HN 0.212 nan 8.150 nan 0.000 0.444 236 V N -0.163 119.740 119.914 -0.019 0.000 2.307 236 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 236 V C 2.858 178.928 176.094 -0.040 0.000 1.045 236 V CA 1.953 64.204 62.300 -0.083 0.000 1.024 236 V CB -1.519 30.154 31.823 -0.250 0.000 0.651 236 V HN 0.616 nan 8.190 nan 0.000 0.449 237 G N -0.783 107.980 108.800 -0.062 0.000 2.442 237 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 237 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 237 G C 1.455 176.432 174.900 0.129 0.000 1.141 237 G CA 0.950 46.013 45.100 -0.061 0.000 0.763 237 G HN 0.449 nan 8.290 nan 0.000 0.554 238 F N 0.837 120.929 119.950 0.237 0.000 2.234 238 F HA 0.158 4.685 4.527 -0.000 0.000 0.296 238 F C 2.475 178.380 175.800 0.174 0.000 1.089 238 F CA 1.244 59.394 58.000 0.249 0.000 1.343 238 F CB -0.189 38.921 39.000 0.183 0.000 1.040 238 F HN 0.061 nan 8.300 nan 0.000 0.498 239 K N 1.046 121.625 120.400 0.297 0.000 2.097 239 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 239 K C 1.791 178.476 176.600 0.142 0.000 1.049 239 K CA 1.431 57.825 56.287 0.180 0.000 0.933 239 K CB -0.698 31.874 32.500 0.120 0.000 0.717 239 K HN 0.282 nan 8.250 nan 0.000 0.442 240 L N 0.468 121.769 121.223 0.129 0.000 2.265 240 L HA -0.097 4.243 4.340 -0.000 0.000 0.215 240 L C 1.974 179.012 176.870 0.279 0.000 1.117 240 L CA 0.625 55.526 54.840 0.102 0.000 0.782 240 L CB -0.359 41.660 42.059 -0.067 0.000 0.914 240 L HN 0.177 nan 8.230 nan 0.000 0.441 241 L N -0.714 120.708 121.223 0.332 0.000 2.353 241 L HA -0.205 4.135 4.340 -0.000 0.000 0.220 241 L C 2.226 179.166 176.870 0.115 0.000 1.133 241 L CA 0.996 55.940 54.840 0.173 0.000 0.798 241 L CB -0.369 41.746 42.059 0.093 0.000 0.922 241 L HN 0.374 nan 8.230 nan 0.000 0.445 242 Q N -0.710 119.162 119.800 0.121 0.000 2.425 242 Q HA 0.031 4.371 4.340 -0.000 0.000 0.204 242 Q C 0.223 176.264 176.000 0.067 0.000 0.933 242 Q CA -0.019 55.833 55.803 0.082 0.000 0.939 242 Q CB 0.353 29.139 28.738 0.080 0.000 1.044 242 Q HN 0.391 nan 8.270 nan 0.000 0.513 243 E N 1.599 121.845 120.200 0.076 0.000 2.392 243 E HA 0.007 4.357 4.350 -0.000 0.000 0.256 243 E C -0.368 176.262 176.600 0.051 0.000 1.145 243 E CA 0.009 56.444 56.400 0.058 0.000 0.929 243 E CB 0.456 30.188 29.700 0.053 0.000 0.998 243 E HN 0.154 nan 8.360 nan 0.000 0.442 244 E N 1.464 121.687 120.200 0.038 0.000 2.585 244 E HA -0.169 4.181 4.350 -0.000 0.000 0.252 244 E C 0.001 176.617 176.600 0.028 0.000 0.981 244 E CA 0.270 56.688 56.400 0.029 0.000 0.943 244 E CB 0.007 29.721 29.700 0.023 0.000 0.923 244 E HN 0.399 nan 8.360 nan 0.000 0.486 245 N N 2.798 121.511 118.700 0.022 0.000 2.721 245 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 245 N C -0.691 174.833 175.510 0.023 0.000 1.072 245 N CA 0.846 53.904 53.050 0.014 0.000 0.710 245 N CB -1.390 37.102 38.487 0.008 0.000 0.993 245 N HN 0.446 nan 8.380 nan 0.000 0.547 246 C N -1.195 118.130 119.300 0.041 0.000 3.336 246 C HA 0.255 4.715 4.460 -0.000 0.000 0.291 246 C C 0.627 175.603 174.990 -0.023 0.000 1.363 246 C CA -0.581 58.493 59.018 0.094 0.000 1.737 246 C CB -0.447 27.411 27.740 0.197 0.000 2.274 246 C HN 0.510 nan 8.230 nan 0.000 0.663 247 D N 2.135 122.498 120.400 -0.063 0.000 2.470 247 D HA 0.112 4.752 4.640 -0.000 0.000 0.226 247 D C 1.325 177.480 176.300 -0.241 0.000 1.196 247 D CA -0.127 53.788 54.000 -0.141 0.000 0.979 247 D CB -0.103 40.671 40.800 -0.042 0.000 1.059 247 D HN 0.608 nan 8.370 nan 0.000 0.515 248 I N -0.994 119.266 120.570 -0.517 0.000 2.916 248 I HA -0.048 4.122 4.170 -0.000 0.000 0.267 248 I C 0.478 176.288 176.117 -0.512 0.000 1.263 248 I CA 0.683 61.650 61.300 -0.555 0.000 1.471 248 I CB -0.288 37.266 38.000 -0.744 0.000 1.089 248 I HN 0.008 nan 8.210 nan 0.000 0.468 249 F N 2.195 122.046 119.950 -0.164 0.000 2.641 249 F HA 0.177 4.703 4.527 -0.000 0.000 0.302 249 F C 2.365 178.125 175.800 -0.067 0.000 1.098 249 F CA -0.471 57.444 58.000 -0.143 0.000 1.318 249 F CB -0.774 38.098 39.000 -0.214 0.000 1.035 249 F HN 0.236 nan 8.300 nan 0.000 0.551 250 Q N 0.042 119.879 119.800 0.061 0.000 2.248 250 Q HA -0.217 4.123 4.340 -0.000 0.000 0.208 250 Q C 0.678 176.718 176.000 0.067 0.000 0.984 250 Q CA 1.836 57.670 55.803 0.052 0.000 0.875 250 Q CB -0.438 28.313 28.738 0.020 0.000 0.910 250 Q HN 0.261 nan 8.270 nan 0.000 0.433 251 N N -0.053 118.702 118.700 0.091 0.000 2.230 251 N HA 0.174 4.914 4.740 -0.000 0.000 0.202 251 N C -0.618 174.968 175.510 0.127 0.000 1.119 251 N CA -0.021 53.088 53.050 0.098 0.000 0.851 251 N CB 0.402 38.947 38.487 0.097 0.000 0.990 251 N HN 0.127 nan 8.380 nan 0.000 0.497 252 L N 1.074 122.379 121.223 0.137 0.000 2.418 252 L HA 0.163 4.503 4.340 -0.000 0.000 0.265 252 L C 1.373 178.286 176.870 0.071 0.000 1.143 252 L CA -0.085 54.831 54.840 0.128 0.000 0.809 252 L CB 0.574 42.671 42.059 0.064 0.000 1.124 252 L HN 0.089 nan 8.230 nan 0.000 0.456 253 T N -1.422 113.169 114.554 0.061 0.000 2.813 253 T HA 0.169 4.519 4.350 -0.000 0.000 0.297 253 T C 1.130 175.834 174.700 0.007 0.000 1.036 253 T CA -0.517 61.602 62.100 0.032 0.000 1.044 253 T CB 0.522 69.409 68.868 0.031 0.000 0.993 253 T HN 0.528 nan 8.240 nan 0.000 0.535 254 K N 0.379 120.778 120.400 -0.002 0.000 2.063 254 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 254 K C 2.365 178.945 176.600 -0.034 0.000 1.048 254 K CA 1.712 57.987 56.287 -0.019 0.000 0.928 254 K CB -0.218 32.272 32.500 -0.017 0.000 0.713 254 K HN 0.719 nan 8.250 nan 0.000 0.442 255 K N 1.464 121.849 120.400 -0.025 0.000 2.057 255 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 255 K C 2.041 178.615 176.600 -0.043 0.000 1.049 255 K CA 1.587 57.855 56.287 -0.033 0.000 0.931 255 K CB 0.042 32.530 32.500 -0.019 0.000 0.714 255 K HN 0.173 nan 8.250 nan 0.000 0.440 256 Q N 0.062 119.845 119.800 -0.030 0.000 2.084 256 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 256 Q C 2.254 178.177 176.000 -0.128 0.000 0.978 256 Q CA 1.618 57.394 55.803 -0.046 0.000 0.844 256 Q CB -0.003 28.740 28.738 0.009 0.000 0.898 256 Q HN 0.304 nan 8.270 nan 0.000 0.426 257 R N 0.381 120.806 120.500 -0.127 0.000 2.081 257 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 257 R C 2.343 178.539 176.300 -0.174 0.000 1.131 257 R CA 1.505 57.493 56.100 -0.186 0.000 0.960 257 R CB -0.199 30.033 30.300 -0.113 0.000 0.856 257 R HN 0.322 nan 8.270 nan 0.000 0.436 258 Q N 0.309 120.035 119.800 -0.124 0.000 2.050 258 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 258 Q C 1.858 177.785 176.000 -0.121 0.000 0.980 258 Q CA 1.925 57.657 55.803 -0.117 0.000 0.840 258 Q CB 0.093 28.776 28.738 -0.092 0.000 0.898 258 Q HN 0.232 nan 8.270 nan 0.000 0.424 259 S N 1.105 116.738 115.700 -0.111 0.000 2.356 259 S HA -0.159 4.311 4.470 -0.000 0.000 0.223 259 S C 1.879 176.429 174.600 -0.083 0.000 1.032 259 S CA 1.253 59.393 58.200 -0.099 0.000 1.005 259 S CB -0.384 62.774 63.200 -0.070 0.000 0.867 259 S HN 0.458 nan 8.310 nan 0.000 0.449 260 L N 1.625 122.762 121.223 -0.142 0.000 2.046 260 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 260 L C 2.511 179.333 176.870 -0.080 0.000 1.077 260 L CA 1.568 56.299 54.840 -0.181 0.000 0.747 260 L CB -0.243 41.552 42.059 -0.441 0.000 0.896 260 L HN 0.186 nan 8.230 nan 0.000 0.432 261 R N 0.094 120.534 120.500 -0.100 0.000 2.083 261 R HA -0.276 4.063 4.340 -0.000 0.000 0.237 261 R C 2.442 178.768 176.300 0.044 0.000 1.137 261 R CA 2.224 58.305 56.100 -0.032 0.000 0.951 261 R CB -0.280 29.867 30.300 -0.256 0.000 0.851 261 R HN 0.333 nan 8.270 nan 0.000 0.434 262 K N 0.084 120.478 120.400 -0.011 0.000 2.057 262 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 262 K C 2.126 178.806 176.600 0.134 0.000 1.049 262 K CA 1.954 58.259 56.287 0.030 0.000 0.931 262 K CB -0.054 32.418 32.500 -0.046 0.000 0.714 262 K HN 0.207 nan 8.250 nan 0.000 0.440 263 M N 0.073 119.765 119.600 0.152 0.000 2.132 263 M HA -0.152 4.327 4.480 -0.000 0.000 0.263 263 M C 2.099 178.503 176.300 0.172 0.000 1.065 263 M CA 1.212 56.636 55.300 0.208 0.000 1.122 263 M CB -0.078 32.628 32.600 0.177 0.000 1.365 263 M HN 0.016 nan 8.290 nan 0.000 0.411 264 V N 0.754 120.791 119.914 0.205 0.000 2.343 264 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 264 V C 2.203 178.447 176.094 0.251 0.000 1.051 264 V CA 1.697 64.151 62.300 0.257 0.000 1.036 264 V CB -0.515 31.552 31.823 0.406 0.000 0.654 264 V HN 0.410 nan 8.190 nan 0.000 0.451 265 I N 0.094 120.838 120.570 0.289 0.000 2.179 265 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 265 I C 2.297 178.504 176.117 0.149 0.000 1.088 265 I CA 1.689 63.129 61.300 0.233 0.000 1.357 265 I CB -0.497 37.613 38.000 0.183 0.000 1.051 265 I HN 0.306 nan 8.210 nan 0.000 0.409 266 D N 0.837 121.321 120.400 0.140 0.000 2.149 266 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 266 D C 2.217 178.557 176.300 0.067 0.000 0.990 266 D CA 1.402 55.466 54.000 0.105 0.000 0.839 266 D CB -0.158 40.724 40.800 0.137 0.000 0.948 266 D HN 0.349 nan 8.370 nan 0.000 0.460 267 I N 0.057 120.670 120.570 0.072 0.000 2.233 267 I HA -0.188 3.982 4.170 -0.000 0.000 0.243 267 I C 2.334 178.474 176.117 0.038 0.000 1.093 267 I CA 0.526 61.847 61.300 0.035 0.000 1.380 267 I CB -0.035 37.983 38.000 0.031 0.000 1.067 267 I HN -0.122 nan 8.210 nan 0.000 0.413 268 V N 0.961 120.920 119.914 0.076 0.000 2.427 268 V HA -0.221 3.898 4.120 -0.000 0.000 0.248 268 V C 2.332 178.479 176.094 0.088 0.000 1.051 268 V CA 1.415 63.771 62.300 0.094 0.000 1.048 268 V CB -0.438 31.460 31.823 0.125 0.000 0.666 268 V HN 0.365 nan 8.190 nan 0.000 0.456 269 L N 0.303 121.569 121.223 0.072 0.000 2.131 269 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 269 L C 2.531 179.413 176.870 0.021 0.000 1.092 269 L CA 1.355 56.224 54.840 0.048 0.000 0.759 269 L CB -0.629 41.455 42.059 0.042 0.000 0.903 269 L HN 0.369 nan 8.230 nan 0.000 0.435 270 A N -0.306 122.515 122.820 0.002 0.000 2.209 270 A HA -0.113 4.207 4.320 -0.000 0.000 0.212 270 A C 2.235 179.758 177.584 -0.101 0.000 1.158 270 A CA 1.452 53.456 52.037 -0.056 0.000 0.742 270 A CB -0.712 18.249 19.000 -0.065 0.000 0.790 270 A HN 0.518 nan 8.150 nan 0.000 0.472 271 T N -2.466 112.080 114.554 -0.014 0.000 3.055 271 T HA -0.027 4.323 4.350 -0.000 0.000 0.265 271 T C 0.650 175.399 174.700 0.082 0.000 1.111 271 T CA 0.427 62.551 62.100 0.040 0.000 1.118 271 T CB -0.424 68.497 68.868 0.089 0.000 0.909 271 T HN 0.333 nan 8.240 nan 0.000 0.501 272 D N 1.366 121.802 120.400 0.059 0.000 2.472 272 D HA -0.001 4.639 4.640 -0.000 0.000 0.248 272 D C 1.188 177.525 176.300 0.061 0.000 1.174 272 D CA -0.193 53.851 54.000 0.073 0.000 0.883 272 D CB 0.668 41.495 40.800 0.045 0.000 1.149 272 D HN -0.000 nan 8.370 nan 0.000 0.488 273 M N 2.680 122.349 119.600 0.115 0.000 2.358 273 M HA -0.156 4.324 4.480 -0.000 0.000 0.264 273 M C 2.014 178.395 176.300 0.134 0.000 1.064 273 M CA 0.808 56.199 55.300 0.151 0.000 1.093 273 M CB -1.211 31.483 32.600 0.156 0.000 1.401 273 M HN 0.529 nan 8.290 nan 0.000 0.440 274 S N -0.246 115.506 115.700 0.087 0.000 2.500 274 S HA -0.102 4.368 4.470 -0.000 0.000 0.239 274 S C 1.573 176.207 174.600 0.058 0.000 0.989 274 S CA 0.825 59.067 58.200 0.071 0.000 0.951 274 S CB -0.281 62.948 63.200 0.048 0.000 0.759 274 S HN 0.511 nan 8.310 nan 0.000 0.523 275 K N -0.395 120.028 120.400 0.037 0.000 2.358 275 K HA 0.189 4.509 4.320 -0.000 0.000 0.197 275 K C 1.503 178.088 176.600 -0.025 0.000 1.025 275 K CA 0.272 56.554 56.287 -0.007 0.000 1.104 275 K CB -0.036 32.438 32.500 -0.042 0.000 0.855 275 K HN 0.522 nan 8.250 nan 0.000 0.531 276 H N 1.469 120.511 119.070 -0.047 0.000 2.319 276 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 276 H C 1.835 177.200 175.328 0.061 0.000 1.092 276 H CA 1.937 57.994 56.048 0.016 0.000 1.302 276 H CB 0.187 30.059 29.762 0.184 0.000 1.373 276 H HN -0.037 nan 8.280 nan 0.000 0.497 277 M N 0.333 119.853 119.600 -0.134 0.000 2.117 277 M HA -0.142 4.338 4.480 -0.000 0.000 0.262 277 M C 1.800 178.021 176.300 -0.131 0.000 1.065 277 M CA 1.128 56.325 55.300 -0.171 0.000 1.114 277 M CB -0.834 31.763 32.600 -0.006 0.000 1.361 277 M HN 0.382 nan 8.290 nan 0.000 0.408 278 N N 0.535 119.188 118.700 -0.078 0.000 2.188 278 N HA -0.087 4.653 4.740 -0.000 0.000 0.184 278 N C 1.722 177.190 175.510 -0.070 0.000 1.018 278 N CA 0.856 53.873 53.050 -0.056 0.000 0.858 278 N CB -0.409 38.059 38.487 -0.032 0.000 0.989 278 N HN 0.159 nan 8.380 nan 0.000 0.426 279 L N 0.689 121.853 121.223 -0.098 0.000 2.046 279 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 279 L C 2.041 178.872 176.870 -0.065 0.000 1.077 279 L CA 1.055 55.847 54.840 -0.080 0.000 0.747 279 L CB -0.843 41.149 42.059 -0.112 0.000 0.896 279 L HN 0.131 nan 8.230 nan 0.000 0.432 280 L N -0.693 120.449 121.223 -0.134 0.000 2.093 280 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 280 L C 2.465 179.298 176.870 -0.061 0.000 1.085 280 L CA 1.969 56.742 54.840 -0.113 0.000 0.755 280 L CB -1.019 40.892 42.059 -0.246 0.000 0.904 280 L HN 0.216 nan 8.230 nan 0.000 0.435 281 A N -0.807 121.975 122.820 -0.064 0.000 1.902 281 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 281 A C 1.980 179.550 177.584 -0.023 0.000 1.181 281 A CA 1.902 53.919 52.037 -0.033 0.000 0.623 281 A CB -0.790 18.194 19.000 -0.028 0.000 0.818 281 A HN 0.508 nan 8.150 nan 0.000 0.443 282 D N -0.688 119.697 120.400 -0.025 0.000 2.178 282 D HA -0.084 4.556 4.640 -0.000 0.000 0.202 282 D C 1.787 178.081 176.300 -0.010 0.000 0.974 282 D CA 0.902 54.892 54.000 -0.016 0.000 0.841 282 D CB -0.283 40.507 40.800 -0.017 0.000 0.953 282 D HN 0.341 nan 8.370 nan 0.000 0.478 283 L N 1.092 122.313 121.223 -0.003 0.000 2.056 283 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 283 L C 1.848 178.713 176.870 -0.008 0.000 1.078 283 L CA 1.713 56.559 54.840 0.009 0.000 0.749 283 L CB -0.214 41.871 42.059 0.042 0.000 0.901 283 L HN -0.159 nan 8.230 nan 0.000 0.433 284 K N -1.340 119.055 120.400 -0.008 0.000 2.057 284 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 284 K C 1.893 178.483 176.600 -0.016 0.000 1.049 284 K CA 1.829 58.110 56.287 -0.010 0.000 0.931 284 K CB -0.377 32.121 32.500 -0.003 0.000 0.714 284 K HN 0.353 nan 8.250 nan 0.000 0.440 285 T N 1.423 115.968 114.554 -0.016 0.000 2.788 285 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 285 T C 1.803 176.489 174.700 -0.024 0.000 1.044 285 T CA 1.183 63.273 62.100 -0.017 0.000 1.139 285 T CB -0.057 68.803 68.868 -0.014 0.000 0.867 285 T HN 0.181 nan 8.240 nan 0.000 0.454 286 M N 0.352 119.936 119.600 -0.028 0.000 2.175 286 M HA -0.058 4.422 4.480 -0.000 0.000 0.264 286 M C 2.421 178.689 176.300 -0.053 0.000 1.063 286 M CA 1.115 56.392 55.300 -0.039 0.000 1.119 286 M CB -0.427 32.150 32.600 -0.038 0.000 1.377 286 M HN 0.104 nan 8.290 nan 0.000 0.415 287 V N 0.203 120.084 119.914 -0.055 0.000 2.343 287 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 287 V C 2.202 178.265 176.094 -0.053 0.000 1.051 287 V CA 1.986 64.247 62.300 -0.065 0.000 1.036 287 V CB -0.609 31.179 31.823 -0.058 0.000 0.654 287 V HN 0.416 nan 8.190 nan 0.000 0.451 288 E N 0.669 120.846 120.200 -0.039 0.000 2.274 288 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 288 E C 1.849 178.429 176.600 -0.034 0.000 0.996 288 E CA 1.407 57.787 56.400 -0.033 0.000 0.840 288 E CB -0.146 29.540 29.700 -0.023 0.000 0.772 288 E HN 0.733 nan 8.360 nan 0.000 0.491 289 T N -2.575 111.957 114.554 -0.036 0.000 3.174 289 T HA 0.237 4.587 4.350 -0.000 0.000 0.269 289 T C 0.495 175.169 174.700 -0.043 0.000 1.017 289 T CA -0.577 61.502 62.100 -0.035 0.000 0.899 289 T CB -0.131 68.720 68.868 -0.029 0.000 1.077 289 T HN -0.046 nan 8.240 nan 0.000 0.552 290 K N 2.026 122.395 120.400 -0.053 0.000 2.524 290 K HA 0.097 4.417 4.320 -0.000 0.000 0.279 290 K C -0.512 176.052 176.600 -0.060 0.000 0.993 290 K CA 0.408 56.657 56.287 -0.065 0.000 1.030 290 K CB 0.343 32.797 32.500 -0.078 0.000 0.891 290 K HN 0.268 nan 8.250 nan 0.000 0.488 291 K N 2.907 123.269 120.400 -0.063 0.000 2.371 291 K HA 0.350 4.670 4.320 -0.000 0.000 0.251 291 K C -0.843 175.717 176.600 -0.066 0.000 0.934 291 K CA -1.035 55.218 56.287 -0.057 0.000 0.798 291 K CB 2.021 34.491 32.500 -0.049 0.000 1.204 291 K HN 0.471 nan 8.250 nan 0.000 0.427 298 L N 1.625 122.779 121.223 -0.115 0.000 2.453 298 L HA 0.390 4.730 4.340 -0.000 0.000 0.272 298 L C -0.286 176.503 176.870 -0.135 0.000 1.182 298 L CA -0.316 54.446 54.840 -0.130 0.000 0.858 298 L CB 1.227 43.189 42.059 -0.161 0.000 1.120 298 L HN 0.740 nan 8.230 nan 0.000 0.474 299 L N 6.091 127.248 121.223 -0.111 0.000 2.262 299 L HA 0.442 4.782 4.340 -0.000 0.000 0.288 299 L C -0.780 176.031 176.870 -0.099 0.000 1.035 299 L CA 0.128 54.909 54.840 -0.099 0.000 0.820 299 L CB 0.725 42.741 42.059 -0.072 0.000 1.204 299 L HN 0.352 nan 8.230 nan 0.000 0.424 300 L N 4.917 126.070 121.223 -0.117 0.000 2.317 300 L HA 0.489 4.829 4.340 -0.000 0.000 0.281 300 L C -0.016 176.818 176.870 -0.059 0.000 1.024 300 L CA -0.496 54.289 54.840 -0.092 0.000 0.810 300 L CB 1.717 43.700 42.059 -0.127 0.000 1.240 300 L HN 0.498 nan 8.230 nan 0.000 0.427 301 D N 0.166 120.548 120.400 -0.030 0.000 2.469 301 D HA 0.064 4.704 4.640 -0.000 0.000 0.240 301 D C -0.194 176.115 176.300 0.016 0.000 1.087 301 D CA 0.406 54.400 54.000 -0.011 0.000 0.876 301 D CB 0.628 41.421 40.800 -0.011 0.000 1.160 301 D HN 0.706 nan 8.370 nan 0.000 0.497 302 N N -2.002 116.716 118.700 0.029 0.000 2.455 302 N HA 0.127 4.867 4.740 -0.000 0.000 0.278 302 N C 0.109 175.681 175.510 0.103 0.000 1.291 302 N CA -0.801 52.291 53.050 0.069 0.000 0.780 302 N CB 0.763 39.286 38.487 0.060 0.000 1.520 302 N HN -0.244 nan 8.380 nan 0.000 0.486 303 Y N 0.680 120.998 120.300 0.031 0.000 2.193 303 Y HA -0.234 4.316 4.550 -0.000 0.000 0.285 303 Y C 2.375 178.304 175.900 0.047 0.000 1.166 303 Y CA 2.189 60.316 58.100 0.044 0.000 1.181 303 Y CB -0.473 38.008 38.460 0.033 0.000 0.976 303 Y HN 0.704 nan 8.280 nan 0.000 0.520 304 S N -0.259 115.451 115.700 0.016 0.000 2.359 304 S HA -0.215 4.255 4.470 -0.000 0.000 0.224 304 S C 1.711 176.253 174.600 -0.097 0.000 1.035 304 S CA 1.879 60.044 58.200 -0.059 0.000 1.018 304 S CB -0.454 62.757 63.200 0.019 0.000 0.876 304 S HN 0.614 nan 8.310 nan 0.000 0.448 305 D N 0.489 120.861 120.400 -0.047 0.000 2.123 305 D HA -0.001 4.638 4.640 -0.000 0.000 0.200 305 D C 2.316 178.608 176.300 -0.012 0.000 0.976 305 D CA 0.861 54.843 54.000 -0.029 0.000 0.831 305 D CB -0.247 40.542 40.800 -0.019 0.000 0.974 305 D HN 0.407 nan 8.370 nan 0.000 0.469 306 R N 0.099 120.594 120.500 -0.009 0.000 2.073 306 R HA -0.074 4.266 4.340 -0.000 0.000 0.234 306 R C 2.233 178.565 176.300 0.053 0.000 1.134 306 R CA 0.678 56.847 56.100 0.116 0.000 0.952 306 R CB -0.362 30.023 30.300 0.142 0.000 0.850 306 R HN 0.126 nan 8.270 nan 0.000 0.433 307 I N 1.490 121.916 120.570 -0.239 0.000 2.315 307 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 307 I C 2.039 178.073 176.117 -0.139 0.000 1.117 307 I CA 1.516 62.629 61.300 -0.312 0.000 1.404 307 I CB -0.172 37.370 38.000 -0.764 0.000 1.071 307 I HN 0.150 nan 8.210 nan 0.000 0.419 308 Q N -0.708 119.034 119.800 -0.097 0.000 2.084 308 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 308 Q C 2.290 178.314 176.000 0.041 0.000 0.978 308 Q CA 1.914 57.699 55.803 -0.029 0.000 0.844 308 Q CB -0.149 28.576 28.738 -0.021 0.000 0.898 308 Q HN 0.407 nan 8.270 nan 0.000 0.426 309 V N 0.995 120.968 119.914 0.098 0.000 2.358 309 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 309 V C 2.151 178.355 176.094 0.183 0.000 1.047 309 V CA 1.473 63.905 62.300 0.220 0.000 1.035 309 V CB -0.446 31.572 31.823 0.325 0.000 0.658 309 V HN 0.354 nan 8.190 nan 0.000 0.452 310 L N -0.703 120.541 121.223 0.036 0.000 2.093 310 L HA -0.218 4.121 4.340 -0.000 0.000 0.208 310 L C 2.669 179.498 176.870 -0.069 0.000 1.085 310 L CA 1.539 56.312 54.840 -0.111 0.000 0.755 310 L CB -0.569 41.367 42.059 -0.205 0.000 0.904 310 L HN 0.372 nan 8.230 nan 0.000 0.435 311 Q N -0.235 119.543 119.800 -0.038 0.000 2.050 311 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 311 Q C 2.072 178.064 176.000 -0.014 0.000 0.980 311 Q CA 1.440 57.223 55.803 -0.033 0.000 0.840 311 Q CB -0.117 28.600 28.738 -0.035 0.000 0.898 311 Q HN 0.477 nan 8.270 nan 0.000 0.424 312 N N 0.339 119.053 118.700 0.023 0.000 2.223 312 N HA -0.149 4.591 4.740 -0.000 0.000 0.185 312 N C 1.699 177.102 175.510 -0.178 0.000 1.016 312 N CA 0.985 54.057 53.050 0.038 0.000 0.863 312 N CB -0.112 38.462 38.487 0.145 0.000 0.983 312 N HN 0.294 nan 8.380 nan 0.000 0.429 313 M N 0.608 120.068 119.600 -0.233 0.000 2.086 313 M HA -0.121 4.359 4.480 -0.000 0.000 0.261 313 M C 1.789 177.858 176.300 -0.385 0.000 1.067 313 M CA 1.350 56.321 55.300 -0.550 0.000 1.116 313 M CB 0.065 32.503 32.600 -0.271 0.000 1.348 313 M HN -0.145 nan 8.290 nan 0.000 0.407 314 V N -0.250 119.541 119.914 -0.205 0.000 2.427 314 V HA -0.257 3.862 4.120 -0.000 0.000 0.248 314 V C 2.338 178.348 176.094 -0.140 0.000 1.051 314 V CA 2.124 64.326 62.300 -0.165 0.000 1.048 314 V CB -1.191 30.556 31.823 -0.127 0.000 0.666 314 V HN 0.595 nan 8.190 nan 0.000 0.456 315 H N -0.355 118.590 119.070 -0.208 0.000 2.353 315 H HA -0.174 4.381 4.556 -0.000 0.000 0.300 315 H C 2.251 177.465 175.328 -0.189 0.000 1.090 315 H CA 2.153 58.110 56.048 -0.151 0.000 1.327 315 H CB -0.610 29.099 29.762 -0.088 0.000 1.383 315 H HN 0.405 nan 8.280 nan 0.000 0.508 316 C N 0.357 119.391 119.300 -0.444 0.000 2.429 316 C HA -0.019 4.441 4.460 -0.000 0.000 0.277 316 C C 3.119 178.027 174.990 -0.137 0.000 1.262 316 C CA 1.042 59.663 59.018 -0.662 0.000 1.733 316 C CB -1.353 25.546 27.740 -1.402 0.000 2.010 316 C HN 0.778 nan 8.230 nan 0.000 0.483 317 A N 0.213 122.958 122.820 -0.125 0.000 1.902 317 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 317 A C 1.892 179.452 177.584 -0.041 0.000 1.181 317 A CA 2.272 54.312 52.037 0.005 0.000 0.623 317 A CB -0.686 18.271 19.000 -0.072 0.000 0.818 317 A HN 0.544 nan 8.150 nan 0.000 0.443 318 D N -0.347 120.005 120.400 -0.081 0.000 2.178 318 D HA -0.057 4.583 4.640 -0.000 0.000 0.201 318 D C 1.163 177.514 176.300 0.085 0.000 0.980 318 D CA 0.884 54.890 54.000 0.009 0.000 0.842 318 D CB -0.108 40.696 40.800 0.006 0.000 0.948 318 D HN 0.401 nan 8.370 nan 0.000 0.472 319 L N 0.317 121.559 121.223 0.032 0.000 2.912 319 L HA 0.161 4.500 4.340 -0.000 0.000 0.240 319 L C 1.478 178.476 176.870 0.213 0.000 1.262 319 L CA -0.066 54.828 54.840 0.090 0.000 1.058 319 L CB 0.241 42.256 42.059 -0.073 0.000 1.383 319 L HN -0.025 nan 8.230 nan 0.000 0.512 320 S N -2.971 112.827 115.700 0.164 0.000 2.548 320 S HA -0.016 4.454 4.470 -0.000 0.000 0.215 320 S C 1.256 175.793 174.600 -0.105 0.000 0.976 320 S CA 0.016 58.305 58.200 0.147 0.000 0.908 320 S CB -0.280 63.038 63.200 0.197 0.000 0.781 320 S HN 0.511 nan 8.310 nan 0.000 0.519 321 N N 3.075 121.696 118.700 -0.132 0.000 2.061 321 N HA -0.070 4.670 4.740 -0.000 0.000 0.193 321 N C -1.331 174.004 175.510 -0.293 0.000 1.030 321 N CA 1.578 54.557 53.050 -0.118 0.000 0.856 321 N CB -0.999 37.515 38.487 0.044 0.000 1.023 321 N HN 0.433 nan 8.380 nan 0.000 0.424 322 P HA -0.055 nan 4.420 nan 0.000 0.234 322 P C 0.870 177.785 177.300 -0.642 0.000 1.167 322 P CA 1.133 63.463 63.100 -1.283 0.000 0.763 322 P CB -0.027 31.217 31.700 -0.760 0.000 0.835 323 T N -5.223 109.089 114.554 -0.403 0.000 3.086 323 T HA 0.154 4.504 4.350 -0.000 0.000 0.250 323 T C 0.839 175.542 174.700 0.005 0.000 1.074 323 T CA -0.089 61.848 62.100 -0.272 0.000 0.988 323 T CB -0.223 68.325 68.868 -0.533 0.000 0.988 323 T HN -0.161 nan 8.240 nan 0.000 0.530 324 K N 2.204 122.582 120.400 -0.037 0.000 2.090 324 K HA 0.452 4.772 4.320 -0.000 0.000 0.250 324 K C -2.774 173.878 176.600 0.087 0.000 1.004 324 K CA -2.755 53.544 56.287 0.020 0.000 0.919 324 K CB 0.372 32.867 32.500 -0.009 0.000 1.045 324 K HN 0.046 nan 8.250 nan 0.000 0.471 325 P HA -0.100 nan 4.420 nan 0.000 0.264 325 P C 0.930 178.275 177.300 0.075 0.000 1.179 325 P CA 0.004 63.146 63.100 0.071 0.000 0.763 325 P CB 0.374 32.113 31.700 0.066 0.000 0.806 326 L N 3.380 124.607 121.223 0.007 0.000 2.081 326 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 326 L C 2.236 179.041 176.870 -0.108 0.000 1.080 326 L CA 1.902 56.702 54.840 -0.067 0.000 0.754 326 L CB -1.101 40.759 42.059 -0.331 0.000 0.893 326 L HN 0.448 nan 8.230 nan 0.000 0.433 327 Q N -0.660 119.072 119.800 -0.113 0.000 2.224 327 Q HA -0.189 4.151 4.340 -0.000 0.000 0.203 327 Q C 2.057 177.997 176.000 -0.100 0.000 0.970 327 Q CA 1.968 57.687 55.803 -0.140 0.000 0.865 327 Q CB -0.688 27.964 28.738 -0.144 0.000 0.922 327 Q HN 0.603 nan 8.270 nan 0.000 0.445 328 L N -0.495 120.740 121.223 0.020 0.000 2.102 328 L HA -0.071 4.269 4.340 -0.000 0.000 0.202 328 L C 2.627 179.633 176.870 0.227 0.000 1.076 328 L CA 0.996 55.899 54.840 0.105 0.000 0.761 328 L CB -0.760 41.432 42.059 0.222 0.000 0.921 328 L HN 0.082 nan 8.230 nan 0.000 0.444 329 Y N 1.635 122.041 120.300 0.177 0.000 2.128 329 Y HA -0.263 4.287 4.550 -0.000 0.000 0.284 329 Y C 2.710 178.747 175.900 0.228 0.000 1.154 329 Y CA 1.485 59.758 58.100 0.289 0.000 1.149 329 Y CB -0.485 38.106 38.460 0.218 0.000 0.976 329 Y HN 0.021 nan 8.280 nan 0.000 0.505 330 R N -0.362 120.142 120.500 0.006 0.000 2.105 330 R HA -0.241 4.099 4.340 -0.000 0.000 0.239 330 R C 2.292 178.532 176.300 -0.100 0.000 1.135 330 R CA 1.718 57.751 56.100 -0.112 0.000 0.967 330 R CB -0.376 29.802 30.300 -0.204 0.000 0.861 330 R HN 0.387 nan 8.270 nan 0.000 0.442 331 Q N 0.015 119.689 119.800 -0.209 0.000 2.119 331 Q HA -0.160 4.179 4.340 -0.000 0.000 0.201 331 Q C 1.575 177.422 176.000 -0.255 0.000 0.972 331 Q CA 1.624 57.173 55.803 -0.424 0.000 0.847 331 Q CB -0.255 27.927 28.738 -0.927 0.000 0.903 331 Q HN 0.384 nan 8.270 nan 0.000 0.433 332 W N -0.112 121.247 121.300 0.099 0.000 2.363 332 W HA -0.120 4.540 4.660 -0.000 0.000 0.296 332 W C 2.215 178.806 176.519 0.120 0.000 1.212 332 W CA 1.287 58.762 57.345 0.216 0.000 1.260 332 W CB -0.324 29.339 29.460 0.339 0.000 1.131 332 W HN 0.111 nan 8.180 nan 0.000 0.530 333 T N -0.048 114.663 114.554 0.262 0.000 2.777 333 T HA -0.193 4.157 4.350 -0.000 0.000 0.266 333 T C 1.057 175.724 174.700 -0.054 0.000 1.040 333 T CA 1.715 63.842 62.100 0.045 0.000 1.141 333 T CB -0.508 68.345 68.868 -0.025 0.000 0.868 333 T HN 0.018 nan 8.240 nan 0.000 0.444 334 D N 0.930 121.304 120.400 -0.043 0.000 2.123 334 D HA -0.056 4.584 4.640 -0.000 0.000 0.196 334 D C 2.383 178.624 176.300 -0.099 0.000 0.992 334 D CA 1.039 54.989 54.000 -0.083 0.000 0.833 334 D CB -0.179 40.558 40.800 -0.105 0.000 0.954 334 D HN 0.335 nan 8.370 nan 0.000 0.455 335 R N -0.249 120.232 120.500 -0.033 0.000 2.062 335 R HA -0.008 4.332 4.340 -0.000 0.000 0.229 335 R C 2.319 178.586 176.300 -0.055 0.000 1.128 335 R CA 0.398 56.511 56.100 0.021 0.000 0.960 335 R CB -0.317 30.081 30.300 0.164 0.000 0.855 335 R HN 0.108 nan 8.270 nan 0.000 0.432 336 I N 0.633 121.111 120.570 -0.153 0.000 2.286 336 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 336 I C 1.822 177.427 176.117 -0.854 0.000 1.115 336 I CA 1.483 62.370 61.300 -0.688 0.000 1.392 336 I CB 0.023 37.389 38.000 -1.057 0.000 1.065 336 I HN 0.129 nan 8.210 nan 0.000 0.418 337 M N -0.350 118.872 119.600 -0.629 0.000 2.132 337 M HA -0.169 4.311 4.480 -0.000 0.000 0.263 337 M C 2.251 178.094 176.300 -0.761 0.000 1.065 337 M CA 1.563 56.390 55.300 -0.789 0.000 1.122 337 M CB -1.489 30.714 32.600 -0.663 0.000 1.365 337 M HN 0.276 nan 8.290 nan 0.000 0.411 338 E N 0.751 120.733 120.200 -0.364 0.000 2.058 338 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 338 E C 1.906 178.474 176.600 -0.054 0.000 0.997 338 E CA 1.996 58.325 56.400 -0.119 0.000 0.801 338 E CB -0.197 29.479 29.700 -0.039 0.000 0.746 338 E HN 0.559 nan 8.360 nan 0.000 0.450 339 E N -1.245 118.901 120.200 -0.090 0.000 2.051 339 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 339 E C 1.792 178.473 176.600 0.135 0.000 0.991 339 E CA 1.278 57.693 56.400 0.024 0.000 0.799 339 E CB -0.230 29.487 29.700 0.028 0.000 0.748 339 E HN 0.290 nan 8.360 nan 0.000 0.449 340 F N 0.111 119.967 119.950 -0.156 0.000 2.126 340 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 340 F C 2.161 177.970 175.800 0.015 0.000 1.096 340 F CA 0.851 58.773 58.000 -0.130 0.000 1.255 340 F CB -1.015 37.846 39.000 -0.233 0.000 0.997 340 F HN 0.127 nan 8.300 nan 0.000 0.479 341 F N 0.345 120.379 119.950 0.140 0.000 2.171 341 F HA -0.117 4.410 4.527 -0.000 0.000 0.300 341 F C 2.427 178.235 175.800 0.013 0.000 1.090 341 F CA 0.799 58.823 58.000 0.041 0.000 1.293 341 F CB -1.276 37.724 39.000 -0.000 0.000 1.013 341 F HN -0.041 nan 8.300 nan 0.000 0.486 342 R N -0.113 120.507 120.500 0.200 0.000 2.092 342 R HA -0.174 4.166 4.340 -0.000 0.000 0.231 342 R C 2.185 178.505 176.300 0.033 0.000 1.119 342 R CA 1.222 57.382 56.100 0.099 0.000 0.970 342 R CB -0.486 29.859 30.300 0.076 0.000 0.864 342 R HN 0.388 nan 8.270 nan 0.000 0.440 343 Q N 0.048 119.852 119.800 0.007 0.000 2.079 343 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 343 Q C 1.972 177.953 176.000 -0.030 0.000 0.974 343 Q CA 1.712 57.427 55.803 -0.147 0.000 0.840 343 Q CB -0.165 28.460 28.738 -0.189 0.000 0.898 343 Q HN 0.393 nan 8.270 nan 0.000 0.430 344 G N 0.484 109.324 108.800 0.066 0.000 2.422 344 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.218 344 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.218 344 G C 0.889 175.836 174.900 0.079 0.000 1.146 344 G CA 0.994 46.148 45.100 0.090 0.000 0.769 344 G HN 0.378 nan 8.290 nan 0.000 0.547 345 D N 0.338 120.778 120.400 0.066 0.000 2.144 345 D HA -0.023 4.617 4.640 -0.000 0.000 0.200 345 D C 2.669 179.017 176.300 0.079 0.000 0.978 345 D CA 0.514 54.549 54.000 0.058 0.000 0.833 345 D CB -0.164 40.664 40.800 0.048 0.000 0.961 345 D HN 0.261 nan 8.370 nan 0.000 0.470 346 R N 0.536 121.088 120.500 0.086 0.000 2.075 346 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 346 R C 2.185 178.618 176.300 0.222 0.000 1.126 346 R CA 0.912 57.099 56.100 0.145 0.000 0.963 346 R CB -0.071 30.304 30.300 0.125 0.000 0.858 346 R HN 0.281 nan 8.270 nan 0.000 0.435 347 E N 0.159 120.508 120.200 0.249 0.000 2.077 347 E HA -0.205 4.144 4.350 -0.000 0.000 0.193 347 E C 2.081 178.755 176.600 0.124 0.000 0.989 347 E CA 0.925 57.461 56.400 0.226 0.000 0.800 347 E CB -0.049 29.779 29.700 0.212 0.000 0.746 347 E HN 0.199 nan 8.360 nan 0.000 0.452 348 R N 1.124 121.685 120.500 0.103 0.000 2.081 348 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 348 R C 1.974 178.315 176.300 0.068 0.000 1.131 348 R CA 1.558 57.704 56.100 0.076 0.000 0.960 348 R CB 0.015 30.360 30.300 0.075 0.000 0.856 348 R HN 0.101 nan 8.270 nan 0.000 0.436 349 E N -0.227 120.018 120.200 0.076 0.000 2.118 349 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 349 E C 1.865 178.498 176.600 0.056 0.000 0.992 349 E CA 1.300 57.739 56.400 0.065 0.000 0.804 349 E CB 0.131 29.875 29.700 0.073 0.000 0.741 349 E HN 0.259 nan 8.360 nan 0.000 0.458 350 R N -1.238 119.301 120.500 0.065 0.000 2.310 350 R HA 0.082 4.422 4.340 -0.000 0.000 0.202 350 R C 1.011 177.326 176.300 0.025 0.000 0.933 350 R CA 0.524 56.649 56.100 0.041 0.000 1.054 350 R CB 0.539 30.860 30.300 0.035 0.000 0.985 350 R HN 0.250 nan 8.270 nan 0.000 0.489 351 G N 1.073 109.892 108.800 0.032 0.000 2.143 351 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.248 351 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.248 351 G C 0.144 175.054 174.900 0.018 0.000 0.991 351 G CA 0.189 45.302 45.100 0.022 0.000 0.689 351 G HN 0.167 nan 8.290 nan 0.000 0.522 352 M N -0.127 119.488 119.600 0.025 0.000 2.283 352 M HA 0.444 4.924 4.480 -0.000 0.000 0.314 352 M C 0.691 177.009 176.300 0.031 0.000 1.153 352 M CA -0.489 54.821 55.300 0.018 0.000 1.084 352 M CB 0.704 33.313 32.600 0.015 0.000 1.468 352 M HN 0.253 nan 8.290 nan 0.000 0.474 353 E N 1.194 121.408 120.200 0.022 0.000 2.384 353 E HA 0.184 4.534 4.350 -0.000 0.000 0.266 353 E C -1.213 175.412 176.600 0.042 0.000 1.012 353 E CA -0.158 56.257 56.400 0.026 0.000 0.901 353 E CB 0.526 30.235 29.700 0.015 0.000 0.967 353 E HN 0.388 nan 8.360 nan 0.000 0.435 354 I N 3.788 124.385 120.570 0.045 0.000 2.471 354 I HA 0.025 4.195 4.170 -0.000 0.000 0.286 354 I C 0.449 176.588 176.117 0.036 0.000 1.079 354 I CA -0.172 61.161 61.300 0.054 0.000 1.398 354 I CB 1.199 39.233 38.000 0.056 0.000 1.403 354 I HN 0.476 nan 8.210 nan 0.000 0.530 355 S N 7.263 122.980 115.700 0.028 0.000 2.584 355 S HA 0.146 4.616 4.470 -0.000 0.000 0.270 355 S C -2.171 172.409 174.600 -0.034 0.000 1.346 355 S CA -0.817 57.374 58.200 -0.015 0.000 1.018 355 S CB 0.033 63.203 63.200 -0.049 0.000 0.899 355 S HN 0.412 nan 8.310 nan 0.000 0.542 356 P HA 0.126 nan 4.420 nan 0.000 0.262 356 P C 0.098 177.358 177.300 -0.068 0.000 1.182 356 P CA 0.383 63.456 63.100 -0.044 0.000 0.761 356 P CB 0.066 31.732 31.700 -0.057 0.000 0.795 357 M N 0.440 120.058 119.600 0.029 0.000 2.908 357 M HA -0.232 4.248 4.480 -0.000 0.000 0.191 357 M C 0.319 176.745 176.300 0.210 0.000 0.619 357 M CA 0.919 56.291 55.300 0.119 0.000 0.709 357 M CB -2.396 30.270 32.600 0.111 0.000 2.554 357 M HN 0.362 nan 8.290 nan 0.000 0.356 358 C N -0.604 118.787 119.300 0.152 0.000 3.038 358 C HA 0.241 4.701 4.460 -0.000 0.000 0.279 358 C C 0.939 176.105 174.990 0.293 0.000 1.276 358 C CA -0.425 58.739 59.018 0.244 0.000 1.697 358 C CB -0.236 27.537 27.740 0.056 0.000 2.032 358 C HN 0.493 nan 8.230 nan 0.000 0.636 359 D N 1.754 122.264 120.400 0.183 0.000 2.411 359 D HA 0.087 4.727 4.640 -0.000 0.000 0.225 359 D C 1.339 177.478 176.300 -0.268 0.000 1.156 359 D CA -0.001 53.997 54.000 -0.004 0.000 0.874 359 D CB 0.681 41.498 40.800 0.028 0.000 1.034 359 D HN 0.487 nan 8.370 nan 0.000 0.502 360 K N 3.181 123.117 120.400 -0.774 0.000 2.280 360 K HA -0.167 4.153 4.320 -0.000 0.000 0.202 360 K C 0.654 176.814 176.600 -0.734 0.000 1.047 360 K CA 1.040 56.476 56.287 -1.418 0.000 0.942 360 K CB -0.035 31.605 32.500 -1.434 0.000 0.739 360 K HN 0.425 nan 8.250 nan 0.000 0.457 361 H N 0.560 119.471 119.070 -0.265 0.000 2.525 361 H HA 0.167 4.723 4.556 -0.000 0.000 0.275 361 H C 0.146 175.424 175.328 -0.083 0.000 0.984 361 H CA 0.370 56.333 56.048 -0.142 0.000 1.264 361 H CB 0.311 30.017 29.762 -0.094 0.000 1.432 361 H HN 0.242 nan 8.280 nan 0.000 0.549 362 N N 0.972 119.689 118.700 0.028 0.000 2.844 362 N HA 0.418 5.158 4.740 -0.000 0.000 0.268 362 N C -0.955 174.586 175.510 0.052 0.000 1.574 362 N CA 0.025 53.100 53.050 0.042 0.000 0.838 362 N CB 1.767 40.283 38.487 0.050 0.000 1.177 362 N HN 0.115 nan 8.380 nan 0.000 0.495 363 A N 0.121 122.977 122.820 0.059 0.000 2.401 363 A HA 0.762 5.082 4.320 -0.000 0.000 0.310 363 A C -0.326 177.332 177.584 0.123 0.000 1.075 363 A CA -0.559 51.561 52.037 0.138 0.000 0.746 363 A CB 1.293 20.452 19.000 0.265 0.000 1.277 363 A HN 0.139 nan 8.150 nan 0.000 0.425 364 S N 1.448 117.225 115.700 0.129 0.000 2.216 364 S HA 0.231 4.701 4.470 -0.000 0.000 0.156 364 S C 0.892 175.556 174.600 0.108 0.000 1.665 364 S CA -0.450 57.812 58.200 0.104 0.000 1.262 364 S CB 0.844 64.094 63.200 0.083 0.000 1.207 364 S HN 0.553 nan 8.310 nan 0.000 0.427 365 V N 2.151 122.139 119.914 0.122 0.000 2.287 365 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 365 V C 2.150 178.285 176.094 0.067 0.000 1.053 365 V CA 2.026 64.382 62.300 0.094 0.000 1.027 365 V CB -0.415 31.478 31.823 0.115 0.000 0.646 365 V HN 0.565 nan 8.190 nan 0.000 0.447 366 E N -0.027 120.250 120.200 0.129 0.000 2.046 366 E HA -0.155 4.195 4.350 -0.000 0.000 0.190 366 E C 2.239 178.904 176.600 0.109 0.000 0.982 366 E CA 0.993 57.510 56.400 0.194 0.000 0.800 366 E CB -0.281 29.548 29.700 0.215 0.000 0.756 366 E HN 0.496 nan 8.360 nan 0.000 0.449 367 K N 0.259 120.715 120.400 0.094 0.000 2.063 367 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 367 K C 2.263 178.922 176.600 0.098 0.000 1.048 367 K CA 1.478 57.820 56.287 0.091 0.000 0.928 367 K CB -0.095 32.455 32.500 0.083 0.000 0.713 367 K HN -0.031 nan 8.250 nan 0.000 0.442 368 S N 0.681 116.431 115.700 0.083 0.000 2.383 368 S HA -0.109 4.360 4.470 -0.000 0.000 0.227 368 S C 1.806 176.469 174.600 0.104 0.000 1.026 368 S CA 0.889 59.144 58.200 0.091 0.000 0.981 368 S CB -0.073 63.167 63.200 0.068 0.000 0.818 368 S HN 0.254 nan 8.310 nan 0.000 0.472 369 Q N 0.806 120.610 119.800 0.007 0.000 2.079 369 Q HA 0.009 4.349 4.340 -0.000 0.000 0.200 369 Q C 2.434 178.513 176.000 0.132 0.000 0.974 369 Q CA 0.936 56.742 55.803 0.005 0.000 0.840 369 Q CB -0.791 27.631 28.738 -0.526 0.000 0.898 369 Q HN 0.424 nan 8.270 nan 0.000 0.430 370 V N 0.311 120.286 119.914 0.101 0.000 2.343 370 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 370 V C 2.298 178.477 176.094 0.142 0.000 1.051 370 V CA 1.965 64.343 62.300 0.130 0.000 1.036 370 V CB -1.175 30.719 31.823 0.118 0.000 0.654 370 V HN 0.432 nan 8.190 nan 0.000 0.451 371 G N -0.905 108.016 108.800 0.202 0.000 2.408 371 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 371 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 371 G C 1.527 176.664 174.900 0.394 0.000 1.150 371 G CA 0.883 46.177 45.100 0.324 0.000 0.776 371 G HN 0.470 nan 8.290 nan 0.000 0.542 372 F N 1.551 121.595 119.950 0.157 0.000 2.134 372 F HA 0.033 4.559 4.527 -0.000 0.000 0.299 372 F C 2.384 178.257 175.800 0.122 0.000 1.097 372 F CA 0.843 58.920 58.000 0.130 0.000 1.264 372 F CB -0.317 38.730 39.000 0.079 0.000 1.001 372 F HN 0.117 nan 8.300 nan 0.000 0.479 373 I N 0.089 120.646 120.570 -0.022 0.000 2.163 373 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 373 I C 2.093 178.189 176.117 -0.035 0.000 1.081 373 I CA 1.544 62.774 61.300 -0.117 0.000 1.353 373 I CB -0.625 37.381 38.000 0.010 0.000 1.054 373 I HN 0.022 nan 8.210 nan 0.000 0.407 374 D N 0.203 120.576 120.400 -0.046 0.000 2.123 374 D HA -0.202 4.438 4.640 -0.000 0.000 0.196 374 D C 1.991 178.155 176.300 -0.225 0.000 0.992 374 D CA 1.808 55.690 54.000 -0.198 0.000 0.833 374 D CB -0.243 40.328 40.800 -0.382 0.000 0.954 374 D HN 0.423 nan 8.370 nan 0.000 0.455 375 Y N -0.765 119.579 120.300 0.072 0.000 2.503 375 Y HA 0.252 4.801 4.550 -0.000 0.000 0.278 375 Y C 2.092 178.056 175.900 0.107 0.000 1.111 375 Y CA 0.164 58.322 58.100 0.096 0.000 1.270 375 Y CB 0.601 39.125 38.460 0.108 0.000 1.063 375 Y HN -0.083 nan 8.280 nan 0.000 0.548 376 I N -2.650 118.012 120.570 0.154 0.000 3.650 376 I HA -0.063 4.107 4.170 -0.000 0.000 0.261 376 I C 1.670 177.747 176.117 -0.067 0.000 1.154 376 I CA 0.217 61.531 61.300 0.022 0.000 1.418 376 I CB -0.123 37.828 38.000 -0.081 0.000 1.539 376 I HN -0.230 nan 8.210 nan 0.000 0.449 377 V N 1.102 120.862 119.914 -0.257 0.000 2.323 377 V HA -0.254 3.866 4.120 -0.000 0.000 0.244 377 V C 2.457 178.606 176.094 0.091 0.000 1.041 377 V CA 1.998 64.193 62.300 -0.176 0.000 1.025 377 V CB -0.899 30.657 31.823 -0.445 0.000 0.656 377 V HN 0.471 nan 8.190 nan 0.000 0.451 378 H N 0.876 119.945 119.070 -0.002 0.000 2.326 378 H HA -0.070 4.486 4.556 -0.000 0.000 0.301 378 H C -0.020 175.369 175.328 0.102 0.000 1.081 378 H CA 2.061 58.148 56.048 0.064 0.000 1.334 378 H CB -0.980 28.788 29.762 0.009 0.000 1.385 378 H HN 0.310 nan 8.280 nan 0.000 0.504 379 P HA -0.162 nan 4.420 nan 0.000 0.216 379 P C 1.942 179.314 177.300 0.120 0.000 1.153 379 P CA 0.982 64.191 63.100 0.182 0.000 0.858 379 P CB -0.155 31.657 31.700 0.187 0.000 0.789 380 L N -1.763 119.531 121.223 0.119 0.000 2.005 380 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 380 L C 2.139 178.980 176.870 -0.049 0.000 1.072 380 L CA 1.752 56.611 54.840 0.032 0.000 0.744 380 L CB -1.517 40.537 42.059 -0.009 0.000 0.895 380 L HN -0.061 nan 8.230 nan 0.000 0.433 381 W N 0.439 121.712 121.300 -0.045 0.000 2.374 381 W HA -0.154 4.506 4.660 -0.000 0.000 0.288 381 W C 2.668 179.147 176.519 -0.066 0.000 1.218 381 W CA 1.528 58.839 57.345 -0.056 0.000 1.245 381 W CB -0.085 29.285 29.460 -0.150 0.000 1.126 381 W HN 0.343 nan 8.180 nan 0.000 0.545 382 E N -0.496 119.719 120.200 0.026 0.000 2.106 382 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 382 E C 1.803 178.435 176.600 0.053 0.000 0.984 382 E CA 1.841 58.225 56.400 -0.026 0.000 0.806 382 E CB -0.118 29.544 29.700 -0.064 0.000 0.750 382 E HN 0.087 nan 8.360 nan 0.000 0.458 383 T N 0.688 115.279 114.554 0.061 0.000 2.812 383 T HA -0.149 4.201 4.350 -0.000 0.000 0.264 383 T C 1.207 175.932 174.700 0.042 0.000 1.042 383 T CA 0.958 63.084 62.100 0.044 0.000 1.140 383 T CB -0.406 68.486 68.868 0.041 0.000 0.870 383 T HN 0.423 nan 8.240 nan 0.000 0.445 384 W N 2.224 123.456 121.300 -0.113 0.000 2.355 384 W HA -0.154 4.506 4.660 -0.000 0.000 0.309 384 W C 2.519 179.009 176.519 -0.049 0.000 1.206 384 W CA 1.360 58.617 57.345 -0.146 0.000 1.284 384 W CB -0.574 28.669 29.460 -0.362 0.000 1.145 384 W HN 0.296 nan 8.180 nan 0.000 0.502 385 A N 0.492 123.386 122.820 0.123 0.000 1.948 385 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 385 A C 1.854 179.415 177.584 -0.038 0.000 1.177 385 A CA 2.194 54.254 52.037 0.038 0.000 0.636 385 A CB -1.225 17.822 19.000 0.079 0.000 0.815 385 A HN 0.329 nan 8.150 nan 0.000 0.449 386 D N -0.561 119.831 120.400 -0.015 0.000 2.097 386 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 386 D C 1.898 178.148 176.300 -0.082 0.000 0.989 386 D CA 1.551 55.553 54.000 0.003 0.000 0.827 386 D CB -0.172 40.623 40.800 -0.009 0.000 0.966 386 D HN 0.333 nan 8.370 nan 0.000 0.456 387 L N 0.713 121.808 121.223 -0.214 0.000 2.083 387 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 387 L C 1.972 178.646 176.870 -0.326 0.000 1.083 387 L CA 1.420 56.074 54.840 -0.310 0.000 0.752 387 L CB -0.183 41.579 42.059 -0.496 0.000 0.899 387 L HN 0.048 nan 8.230 nan 0.000 0.433 388 V N -3.341 116.340 119.914 -0.389 0.000 3.177 388 V HA 0.209 4.329 4.120 -0.000 0.000 0.342 388 V C 0.882 176.912 176.094 -0.108 0.000 1.379 388 V CA -0.716 61.417 62.300 -0.278 0.000 1.191 388 V CB -1.365 30.238 31.823 -0.366 0.000 1.167 388 V HN 0.348 nan 8.190 nan 0.000 0.471 389 H N 4.363 123.343 119.070 -0.151 0.000 3.140 389 H HA 0.148 4.704 4.556 -0.000 0.000 0.316 389 H C -1.856 173.428 175.328 -0.073 0.000 0.986 389 H CA -0.167 55.826 56.048 -0.091 0.000 1.397 389 H CB 1.828 31.544 29.762 -0.077 0.000 1.377 389 H HN 0.380 nan 8.280 nan 0.000 0.585 390 P HA 0.133 nan 4.420 nan 0.000 0.262 390 P C 0.174 177.345 177.300 -0.214 0.000 1.651 390 P CA -0.266 62.581 63.100 -0.422 0.000 1.119 390 P CB 0.451 31.941 31.700 -0.349 0.000 1.552 391 D N 1.578 121.906 120.400 -0.119 0.000 2.158 391 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 391 D C 1.619 177.868 176.300 -0.084 0.000 0.995 391 D CA 1.562 55.515 54.000 -0.078 0.000 0.846 391 D CB -0.392 40.383 40.800 -0.042 0.000 0.941 391 D HN 0.252 nan 8.370 nan 0.000 0.456 392 A N 0.069 122.845 122.820 -0.074 0.000 2.415 392 A HA 0.085 4.405 4.320 -0.000 0.000 0.248 392 A C 1.756 179.275 177.584 -0.109 0.000 1.299 392 A CA -0.050 51.956 52.037 -0.052 0.000 0.899 392 A CB 0.085 19.183 19.000 0.165 0.000 0.997 392 A HN -0.046 nan 8.150 nan 0.000 0.506 393 Q N 1.045 120.758 119.800 -0.145 0.000 2.096 393 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 393 Q C 1.023 176.952 176.000 -0.118 0.000 0.982 393 Q CA 2.363 58.082 55.803 -0.141 0.000 0.850 393 Q CB -0.187 28.453 28.738 -0.163 0.000 0.901 393 Q HN 0.602 nan 8.270 nan 0.000 0.422 394 D N -0.535 119.789 120.400 -0.127 0.000 2.144 394 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 394 D C 1.863 178.066 176.300 -0.161 0.000 0.978 394 D CA 1.032 54.964 54.000 -0.114 0.000 0.833 394 D CB -0.111 40.631 40.800 -0.097 0.000 0.961 394 D HN 0.368 nan 8.370 nan 0.000 0.470 395 I N 0.268 120.669 120.570 -0.281 0.000 2.202 395 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 395 I C 2.297 178.219 176.117 -0.324 0.000 1.091 395 I CA 0.481 61.520 61.300 -0.435 0.000 1.368 395 I CB -0.074 37.442 38.000 -0.806 0.000 1.058 395 I HN -0.009 nan 8.210 nan 0.000 0.410 396 L N 0.741 121.831 121.223 -0.221 0.000 2.093 396 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 396 L C 1.883 178.709 176.870 -0.073 0.000 1.085 396 L CA 1.948 56.702 54.840 -0.144 0.000 0.755 396 L CB -0.727 41.288 42.059 -0.074 0.000 0.904 396 L HN 0.169 nan 8.230 nan 0.000 0.435 397 D N -1.311 119.052 120.400 -0.061 0.000 2.117 397 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 397 D C 2.055 178.352 176.300 -0.005 0.000 0.982 397 D CA 1.722 55.713 54.000 -0.015 0.000 0.828 397 D CB -0.158 40.631 40.800 -0.019 0.000 0.967 397 D HN 0.332 nan 8.370 nan 0.000 0.464 398 T N 1.251 115.784 114.554 -0.035 0.000 2.777 398 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 398 T C 1.899 176.596 174.700 -0.005 0.000 1.040 398 T CA 0.443 62.538 62.100 -0.009 0.000 1.141 398 T CB -0.301 68.564 68.868 -0.005 0.000 0.868 398 T HN 0.032 nan 8.240 nan 0.000 0.444 399 L N 1.572 122.752 121.223 -0.072 0.000 2.042 399 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 399 L C 2.208 179.116 176.870 0.064 0.000 1.076 399 L CA 1.851 56.649 54.840 -0.070 0.000 0.749 399 L CB -0.667 41.296 42.059 -0.160 0.000 0.893 399 L HN 0.270 nan 8.230 nan 0.000 0.432 400 E N -0.805 119.451 120.200 0.092 0.000 2.106 400 E HA -0.193 4.156 4.350 -0.000 0.000 0.192 400 E C 1.774 178.448 176.600 0.123 0.000 0.984 400 E CA 1.131 57.608 56.400 0.128 0.000 0.806 400 E CB -0.113 29.663 29.700 0.128 0.000 0.750 400 E HN 0.546 nan 8.360 nan 0.000 0.458 401 D N 0.552 121.019 120.400 0.111 0.000 2.117 401 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 401 D C 1.609 178.038 176.300 0.215 0.000 0.987 401 D CA 0.783 54.863 54.000 0.134 0.000 0.829 401 D CB -0.255 40.603 40.800 0.097 0.000 0.961 401 D HN 0.066 nan 8.370 nan 0.000 0.460 402 N N 0.520 119.359 118.700 0.233 0.000 2.188 402 N HA -0.108 4.632 4.740 -0.000 0.000 0.184 402 N C 1.746 177.570 175.510 0.523 0.000 1.018 402 N CA 0.370 53.660 53.050 0.400 0.000 0.858 402 N CB -0.159 38.578 38.487 0.417 0.000 0.989 402 N HN 0.133 nan 8.380 nan 0.000 0.426 403 R N 1.510 122.220 120.500 0.350 0.000 2.073 403 R HA -0.132 4.207 4.340 -0.000 0.000 0.234 403 R C 1.720 178.183 176.300 0.271 0.000 1.134 403 R CA 1.401 57.682 56.100 0.301 0.000 0.952 403 R CB -0.264 30.135 30.300 0.165 0.000 0.850 403 R HN 0.163 nan 8.270 nan 0.000 0.433 404 E N -0.330 120.000 120.200 0.217 0.000 2.110 404 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 404 E C 1.751 178.461 176.600 0.182 0.000 0.988 404 E CA 1.650 58.147 56.400 0.161 0.000 0.804 404 E CB -0.647 29.130 29.700 0.129 0.000 0.745 404 E HN 0.437 nan 8.360 nan 0.000 0.458 405 W N -0.326 121.029 121.300 0.091 0.000 2.354 405 W HA -0.204 4.456 4.660 -0.000 0.000 0.315 405 W C 1.730 178.251 176.519 0.003 0.000 1.206 405 W CA 1.925 59.284 57.345 0.024 0.000 1.290 405 W CB -0.653 28.799 29.460 -0.014 0.000 1.152 405 W HN 0.125 nan 8.180 nan 0.000 0.489 406 Y N 0.672 121.114 120.300 0.238 0.000 2.181 406 Y HA -0.315 4.235 4.550 -0.000 0.000 0.288 406 Y C 2.733 178.562 175.900 -0.118 0.000 1.146 406 Y CA 2.435 60.546 58.100 0.018 0.000 1.164 406 Y CB -1.164 37.427 38.460 0.219 0.000 0.982 406 Y HN 0.061 nan 8.280 nan 0.000 0.515 407 Q N 0.435 120.310 119.800 0.125 0.000 2.096 407 Q HA -0.191 4.148 4.340 -0.000 0.000 0.204 407 Q C 2.356 178.319 176.000 -0.061 0.000 0.982 407 Q CA 2.324 58.152 55.803 0.042 0.000 0.850 407 Q CB -0.577 28.194 28.738 0.056 0.000 0.901 407 Q HN 0.431 nan 8.270 nan 0.000 0.422 408 S N -1.235 114.382 115.700 -0.139 0.000 2.442 408 S HA -0.151 4.319 4.470 -0.000 0.000 0.236 408 S C 1.857 176.295 174.600 -0.269 0.000 1.007 408 S CA 1.456 59.540 58.200 -0.193 0.000 0.965 408 S CB -0.965 62.104 63.200 -0.219 0.000 0.773 408 S HN 0.624 nan 8.310 nan 0.000 0.504 409 T N -0.431 113.896 114.554 -0.379 0.000 3.088 409 T HA 0.253 4.603 4.350 -0.000 0.000 0.259 409 T C 1.676 176.277 174.700 -0.165 0.000 1.122 409 T CA 0.456 62.346 62.100 -0.350 0.000 1.095 409 T CB -0.654 67.901 68.868 -0.521 0.000 0.930 409 T HN 0.475 nan 8.240 nan 0.000 0.508 410 I N 2.019 122.528 120.570 -0.101 0.000 2.163 410 I HA 0.062 4.231 4.170 -0.000 0.000 0.240 410 I C -0.549 175.546 176.117 -0.037 0.000 1.081 410 I CA 0.129 61.405 61.300 -0.040 0.000 1.353 410 I CB -1.457 36.542 38.000 -0.003 0.000 1.054 410 I HN 0.347 nan 8.210 nan 0.000 0.407 411 P HA 0.000 nan 4.420 nan 0.000 0.216 411 P CA 0.000 63.081 63.100 -0.031 0.000 0.800 411 P CB 0.000 31.683 31.700 -0.028 0.000 0.726