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 1hrk_1_A DATA FIRST_RESID 65 DATA SEQUENCE RKPKTGILML NMGGPETLGD VHDFLLRLFL DRDLMTLPIQ NKLAPFIAKR DATA SEQUENCE LTPKIQEQYR RIGGGSPIKI WTSKQGEGMV KLLDELSPNT APHKYYIGFR DATA SEQUENCE YVHPLTEEAI EEMERDGLER AIAFTQYPQY SCSTTGSSLN AIYRYYNQVG DATA SEQUENCE RKPTMKWSTI DRWPTHHLLI QCFADHILKE LDHFPLEKRS EVVILFSAHS DATA SEQUENCE LPMSVVNRGD PYPQEVSATV QKVMERLEYC NPYRLVWQSK VGPMPWLGPQ DATA SEQUENCE TDESIKGLCE RGRKNILLVP IAFTSDHIET LYELDIEYSQ VLAKECGVEN DATA SEQUENCE IRRAESLNGN PLFSKALADL VHSHIQSNEL CSKQLTLSCP LCVNPVCRET DATA SEQUENCE KSFFTSQQL 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 65 R HA 0.000 nan 4.340 nan 0.000 0.208 65 R C 0.000 176.286 176.300 -0.024 0.000 0.893 65 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 65 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 66 K N 3.716 124.103 120.400 -0.022 0.000 2.295 66 K HA 0.677 5.125 4.320 0.214 0.000 0.270 66 K C -1.650 174.933 176.600 -0.028 0.000 1.011 66 K CA -0.900 55.375 56.287 -0.021 0.000 0.953 66 K CB 0.026 32.517 32.500 -0.015 0.000 0.956 66 K HN 0.769 nan 8.250 nan 0.000 0.477 67 P HA 0.064 nan 4.420 nan 0.000 0.265 67 P C -0.395 176.883 177.300 -0.036 0.000 1.193 67 P CA 0.154 63.239 63.100 -0.024 0.000 0.765 67 P CB 1.208 32.916 31.700 0.013 0.000 0.823 68 K N 1.584 121.935 120.400 -0.081 0.000 2.262 68 K HA 0.100 4.549 4.320 0.214 0.000 0.200 68 K C 0.015 176.552 176.600 -0.105 0.000 1.058 68 K CA 0.641 56.869 56.287 -0.099 0.000 0.974 68 K CB 0.496 32.914 32.500 -0.136 0.000 0.910 68 K HN 0.390 nan 8.250 nan 0.000 0.484 69 T N 0.505 114.979 114.554 -0.134 0.000 2.809 69 T HA 0.469 4.947 4.350 0.214 0.000 0.284 69 T C -0.605 174.127 174.700 0.053 0.000 0.992 69 T CA -0.808 61.250 62.100 -0.070 0.000 0.957 69 T CB 1.660 70.473 68.868 -0.092 0.000 0.942 69 T HN 0.266 nan 8.240 nan 0.000 0.439 70 G N 2.200 111.035 108.800 0.059 0.000 2.372 70 G HA2 0.626 4.714 3.960 0.214 0.000 0.323 70 G HA3 0.626 4.714 3.960 0.214 0.000 0.323 70 G C -0.737 174.262 174.900 0.164 0.000 1.152 70 G CA -0.581 44.644 45.100 0.209 0.000 0.906 70 G HN 0.636 nan 8.290 nan 0.000 0.460 71 I N 2.487 123.227 120.570 0.284 0.000 2.330 71 I HA 0.187 4.485 4.170 0.214 0.000 0.286 71 I C -0.236 176.075 176.117 0.323 0.000 1.025 71 I CA -0.636 60.818 61.300 0.256 0.000 1.197 71 I CB 1.711 39.859 38.000 0.246 0.000 1.358 71 I HN 0.268 nan 8.210 nan 0.000 0.467 72 L N 7.996 129.386 121.223 0.279 0.000 2.295 72 L HA 0.428 4.896 4.340 0.214 0.000 0.288 72 L C -0.204 176.815 176.870 0.249 0.000 1.079 72 L CA 0.112 55.120 54.840 0.279 0.000 0.830 72 L CB 0.124 42.365 42.059 0.304 0.000 1.200 72 L HN 0.495 nan 8.230 nan 0.000 0.438 73 M N 6.812 126.515 119.600 0.171 0.000 2.193 73 M HA 0.285 4.893 4.480 0.214 0.000 0.342 73 M C -0.747 175.572 176.300 0.031 0.000 1.413 73 M CA 0.079 55.404 55.300 0.041 0.000 1.191 73 M CB 0.291 32.867 32.600 -0.041 0.000 1.633 73 M HN 0.436 nan 8.290 nan 0.000 0.458 74 L N 3.987 125.256 121.223 0.077 0.000 2.292 74 L HA 0.538 5.006 4.340 0.214 0.000 0.284 74 L C 0.140 177.098 176.870 0.147 0.000 1.065 74 L CA -0.408 54.509 54.840 0.129 0.000 0.806 74 L CB 0.726 42.894 42.059 0.182 0.000 1.175 74 L HN 0.680 nan 8.230 nan 0.000 0.431 75 N N 1.659 120.510 118.700 0.251 0.000 2.823 75 N HA 0.245 5.113 4.740 0.214 0.000 0.251 75 N C 0.078 175.829 175.510 0.402 0.000 1.392 75 N CA -0.635 52.587 53.050 0.287 0.000 0.864 75 N CB 1.893 40.523 38.487 0.239 0.000 1.481 75 N HN 0.636 nan 8.380 nan 0.000 0.508 76 M N 1.070 120.913 119.600 0.404 0.000 2.132 76 M HA 0.115 4.724 4.480 0.214 0.000 0.263 76 M C 0.726 177.110 176.300 0.141 0.000 1.065 76 M CA 2.175 57.620 55.300 0.241 0.000 1.122 76 M CB -0.407 32.405 32.600 0.352 0.000 1.365 76 M HN 0.801 nan 8.290 nan 0.000 0.411 77 G N -0.958 107.819 108.800 -0.039 0.000 2.712 77 G HA2 0.133 4.221 3.960 0.214 0.000 0.683 77 G HA3 0.133 4.221 3.960 0.214 0.000 0.683 77 G C -0.461 174.191 174.900 -0.413 0.000 1.320 77 G CA -0.621 44.066 45.100 -0.688 0.000 0.847 77 G HN 0.864 nan 8.290 nan 0.000 0.553 78 G N -0.307 108.112 108.800 -0.636 0.000 2.696 78 G HA2 0.888 4.976 3.960 0.214 0.000 0.295 78 G HA3 0.888 4.976 3.960 0.214 0.000 0.295 78 G C -2.923 171.522 174.900 -0.758 0.000 1.398 78 G CA -0.393 44.261 45.100 -0.743 0.000 0.920 78 G HN 0.770 nan 8.290 nan 0.000 0.492 79 P HA 0.118 nan 4.420 nan 0.000 0.267 79 P C 0.297 177.308 177.300 -0.482 0.000 1.205 79 P CA 0.252 62.969 63.100 -0.640 0.000 0.765 79 P CB 1.878 33.166 31.700 -0.686 0.000 0.828 80 E N 1.109 121.155 120.200 -0.258 0.000 2.152 80 E HA -0.049 4.429 4.350 0.214 0.000 0.192 80 E C 0.891 177.404 176.600 -0.144 0.000 0.983 80 E CA 1.125 57.431 56.400 -0.157 0.000 0.818 80 E CB 0.128 29.791 29.700 -0.061 0.000 0.758 80 E HN 0.642 nan 8.360 nan 0.000 0.467 81 T N -3.537 110.928 114.554 -0.148 0.000 2.865 81 T HA 0.326 4.804 4.350 0.214 0.000 0.294 81 T C 0.941 175.564 174.700 -0.128 0.000 1.119 81 T CA -0.815 61.223 62.100 -0.104 0.000 1.007 81 T CB 1.090 69.928 68.868 -0.049 0.000 1.225 81 T HN -0.099 nan 8.240 nan 0.000 0.515 82 L N 0.670 121.850 121.223 -0.072 0.000 2.187 82 L HA 0.073 4.541 4.340 0.214 0.000 0.213 82 L C 2.831 179.687 176.870 -0.023 0.000 1.100 82 L CA 1.726 56.539 54.840 -0.045 0.000 0.765 82 L CB -0.998 41.062 42.059 0.002 0.000 0.904 82 L HN 1.007 nan 8.230 nan 0.000 0.437 83 G N -0.699 108.091 108.800 -0.016 0.000 2.509 83 G HA2 -0.185 3.904 3.960 0.214 0.000 0.218 83 G HA3 -0.185 3.904 3.960 0.214 0.000 0.218 83 G C 1.079 175.996 174.900 0.028 0.000 1.124 83 G CA 0.418 45.523 45.100 0.009 0.000 0.776 83 G HN 0.348 nan 8.290 nan 0.000 0.547 84 D N 0.073 120.470 120.400 -0.004 0.000 2.349 84 D HA 0.035 4.804 4.640 0.214 0.000 0.215 84 D C 2.537 178.864 176.300 0.045 0.000 1.016 84 D CA -0.003 54.009 54.000 0.020 0.000 0.870 84 D CB 0.535 41.314 40.800 -0.035 0.000 0.917 84 D HN 0.178 nan 8.370 nan 0.000 0.524 85 V N 1.524 121.449 119.914 0.018 0.000 2.255 85 V HA -0.287 3.962 4.120 0.214 0.000 0.247 85 V C 2.503 178.716 176.094 0.198 0.000 1.051 85 V CA 1.720 64.077 62.300 0.096 0.000 1.018 85 V CB -0.686 31.184 31.823 0.079 0.000 0.641 85 V HN 0.393 nan 8.190 nan 0.000 0.445 86 H N 0.517 119.638 119.070 0.085 0.000 2.289 86 H HA -0.216 4.468 4.556 0.214 0.000 0.296 86 H C 2.095 177.469 175.328 0.078 0.000 1.091 86 H CA 2.410 58.503 56.048 0.074 0.000 1.274 86 H CB -0.262 29.530 29.762 0.050 0.000 1.364 86 H HN 0.418 nan 8.280 nan 0.000 0.490 87 D N -0.032 120.526 120.400 0.263 0.000 2.178 87 D HA -0.122 4.646 4.640 0.214 0.000 0.202 87 D C 2.101 178.453 176.300 0.086 0.000 0.974 87 D CA 0.605 54.713 54.000 0.180 0.000 0.841 87 D CB -0.728 40.198 40.800 0.210 0.000 0.953 87 D HN 0.350 nan 8.370 nan 0.000 0.478 88 F N 1.515 121.438 119.950 -0.044 0.000 2.075 88 F HA -0.140 4.514 4.527 0.212 0.000 0.297 88 F C 1.945 177.637 175.800 -0.179 0.000 1.113 88 F CA 1.279 59.237 58.000 -0.071 0.000 1.218 88 F CB -0.559 38.396 39.000 -0.075 0.000 0.984 88 F HN -0.113 nan 8.300 nan 0.000 0.472 89 L N -0.365 120.611 121.223 -0.411 0.000 2.093 89 L HA -0.170 4.299 4.340 0.214 0.000 0.208 89 L C 2.452 179.044 176.870 -0.464 0.000 1.085 89 L CA 0.878 55.338 54.840 -0.634 0.000 0.755 89 L CB -0.903 41.012 42.059 -0.239 0.000 0.904 89 L HN 0.309 nan 8.230 nan 0.000 0.435 90 L N 0.213 121.268 121.223 -0.280 0.000 1.994 90 L HA -0.198 4.270 4.340 0.214 0.000 0.208 90 L C 2.758 179.533 176.870 -0.159 0.000 1.071 90 L CA 1.764 56.512 54.840 -0.153 0.000 0.745 90 L CB -0.540 41.438 42.059 -0.136 0.000 0.892 90 L HN 0.089 nan 8.230 nan 0.000 0.431 91 R N -0.676 119.715 120.500 -0.181 0.000 2.105 91 R HA -0.176 4.292 4.340 0.214 0.000 0.239 91 R C 2.358 178.410 176.300 -0.413 0.000 1.135 91 R CA 1.789 57.806 56.100 -0.137 0.000 0.967 91 R CB -0.723 29.602 30.300 0.041 0.000 0.861 91 R HN 0.449 nan 8.270 nan 0.000 0.442 92 L N 0.052 120.728 121.223 -0.911 0.000 2.027 92 L HA -0.122 4.347 4.340 0.214 0.000 0.206 92 L C 1.783 178.183 176.870 -0.784 0.000 1.074 92 L CA 1.488 55.459 54.840 -1.448 0.000 0.745 92 L CB -0.148 40.906 42.059 -1.675 0.000 0.898 92 L HN 0.086 nan 8.230 nan 0.000 0.433 93 F N -0.666 119.046 119.950 -0.396 0.000 2.604 93 F HA -0.106 4.549 4.527 0.213 0.000 0.298 93 F C 1.874 177.583 175.800 -0.153 0.000 1.131 93 F CA 0.304 58.164 58.000 -0.233 0.000 1.457 93 F CB 0.052 38.938 39.000 -0.191 0.000 1.095 93 F HN 0.083 nan 8.300 nan 0.000 0.574 94 L N -0.937 120.279 121.223 -0.012 0.000 2.567 94 L HA 0.046 4.514 4.340 0.214 0.000 0.225 94 L C 0.280 177.155 176.870 0.008 0.000 1.119 94 L CA -0.036 54.812 54.840 0.012 0.000 0.871 94 L CB -0.144 41.922 42.059 0.012 0.000 1.036 94 L HN -0.124 nan 8.230 nan 0.000 0.459 95 D N 0.499 120.884 120.400 -0.027 0.000 2.325 95 D HA 0.041 4.810 4.640 0.214 0.000 0.251 95 D C 1.121 177.437 176.300 0.027 0.000 1.196 95 D CA -0.040 53.978 54.000 0.029 0.000 0.866 95 D CB 0.944 41.793 40.800 0.081 0.000 1.101 95 D HN -0.071 nan 8.370 nan 0.000 0.476 96 R N 2.830 123.353 120.500 0.038 0.000 2.119 96 R HA -0.036 4.432 4.340 0.214 0.000 0.222 96 R C 0.519 176.835 176.300 0.027 0.000 1.088 96 R CA 0.591 56.708 56.100 0.030 0.000 0.984 96 R CB -0.165 30.154 30.300 0.031 0.000 0.884 96 R HN 0.518 nan 8.270 nan 0.000 0.447 97 D N 0.794 121.216 120.400 0.038 0.000 2.371 97 D HA -0.054 4.714 4.640 0.214 0.000 0.234 97 D C 1.375 177.681 176.300 0.010 0.000 1.049 97 D CA 0.517 54.534 54.000 0.028 0.000 0.907 97 D CB 0.259 41.084 40.800 0.041 0.000 0.891 97 D HN 0.128 nan 8.370 nan 0.000 0.531 98 L N -1.645 119.584 121.223 0.010 0.000 3.066 98 L HA 0.371 4.839 4.340 0.214 0.000 0.272 98 L C -0.416 176.443 176.870 -0.019 0.000 1.101 98 L CA 0.252 55.084 54.840 -0.013 0.000 1.022 98 L CB 1.062 43.124 42.059 0.007 0.000 1.600 98 L HN -0.149 nan 8.230 nan 0.000 0.559 99 M N -0.226 119.373 119.600 -0.001 0.000 2.373 99 M HA 0.404 5.012 4.480 0.214 0.000 0.290 99 M C -1.582 174.730 176.300 0.021 0.000 1.143 99 M CA -0.155 55.154 55.300 0.014 0.000 0.949 99 M CB 2.188 34.813 32.600 0.042 0.000 1.756 99 M HN -0.101 nan 8.290 nan 0.000 0.494 100 T N 5.427 119.991 114.554 0.016 0.000 2.791 100 T HA 0.691 5.169 4.350 0.214 0.000 0.288 100 T C -0.930 173.779 174.700 0.014 0.000 0.999 100 T CA -0.442 61.666 62.100 0.014 0.000 0.952 100 T CB 0.691 69.563 68.868 0.006 0.000 0.938 100 T HN 0.492 nan 8.240 nan 0.000 0.444 101 L N 4.990 126.221 121.223 0.014 0.000 2.354 101 L HA 0.619 5.088 4.340 0.214 0.000 0.264 101 L C -2.133 174.737 176.870 -0.000 0.000 1.008 101 L CA -2.648 52.195 54.840 0.005 0.000 0.819 101 L CB 2.170 44.228 42.059 -0.001 0.000 1.339 101 L HN 0.357 nan 8.230 nan 0.000 0.420 102 P HA 0.144 nan 4.420 nan 0.000 0.272 102 P C 0.405 177.698 177.300 -0.011 0.000 1.223 102 P CA -0.194 62.901 63.100 -0.008 0.000 0.784 102 P CB 0.772 32.465 31.700 -0.012 0.000 0.923 103 I N -2.453 118.111 120.570 -0.009 0.000 5.158 103 I HA -0.342 3.957 4.170 0.214 0.000 0.126 103 I C 1.155 177.270 176.117 -0.004 0.000 1.344 103 I CA 0.686 61.980 61.300 -0.010 0.000 2.637 103 I CB -1.898 36.089 38.000 -0.021 0.000 2.338 103 I HN 0.423 nan 8.210 nan 0.000 0.320 104 Q N 1.914 121.716 119.800 0.003 0.000 2.152 104 Q HA -0.227 4.241 4.340 0.214 0.000 0.206 104 Q C 1.787 177.798 176.000 0.019 0.000 0.985 104 Q CA 2.413 58.222 55.803 0.010 0.000 0.863 104 Q CB -0.011 28.738 28.738 0.018 0.000 0.904 104 Q HN 0.835 nan 8.270 nan 0.000 0.422 105 N N 0.036 118.747 118.700 0.019 0.000 2.443 105 N HA -0.124 4.744 4.740 0.214 0.000 0.184 105 N C 1.065 176.593 175.510 0.030 0.000 1.037 105 N CA 1.095 54.160 53.050 0.025 0.000 0.896 105 N CB 0.094 38.594 38.487 0.021 0.000 0.959 105 N HN 0.315 nan 8.380 nan 0.000 0.442 106 K N 0.057 120.469 120.400 0.020 0.000 2.190 106 K HA 0.226 4.674 4.320 0.214 0.000 0.202 106 K C 2.015 178.643 176.600 0.046 0.000 1.045 106 K CA 0.067 56.368 56.287 0.023 0.000 0.976 106 K CB 0.174 32.669 32.500 -0.008 0.000 0.849 106 K HN -0.003 nan 8.250 nan 0.000 0.468 107 L N 1.070 122.309 121.223 0.027 0.000 2.156 107 L HA -0.090 4.378 4.340 0.214 0.000 0.208 107 L C 2.557 179.438 176.870 0.019 0.000 1.095 107 L CA 0.796 55.668 54.840 0.053 0.000 0.770 107 L CB -0.566 41.493 42.059 0.001 0.000 0.914 107 L HN 0.194 nan 8.230 nan 0.000 0.439 108 A N 1.319 124.139 122.820 -0.000 0.000 1.859 108 A HA -0.162 4.286 4.320 0.214 0.000 0.217 108 A C 0.028 177.617 177.584 0.008 0.000 1.198 108 A CA 2.075 54.113 52.037 0.001 0.000 0.629 108 A CB -1.967 17.074 19.000 0.068 0.000 0.830 108 A HN 0.302 nan 8.150 nan 0.000 0.446 109 P HA -0.144 nan 4.420 nan 0.000 0.220 109 P C 1.506 178.853 177.300 0.078 0.000 1.148 109 P CA 1.120 64.262 63.100 0.070 0.000 0.803 109 P CB -0.193 31.579 31.700 0.121 0.000 0.782 110 F N 1.238 121.162 119.950 -0.044 0.000 2.128 110 F HA -0.076 4.579 4.527 0.214 0.000 0.295 110 F C 2.252 177.989 175.800 -0.105 0.000 1.100 110 F CA 1.172 59.141 58.000 -0.052 0.000 1.260 110 F CB -0.960 38.002 39.000 -0.064 0.000 1.009 110 F HN -0.310 nan 8.300 nan 0.000 0.476 111 I N 0.387 120.733 120.570 -0.374 0.000 2.286 111 I HA -0.289 4.009 4.170 0.214 0.000 0.248 111 I C 2.675 178.535 176.117 -0.429 0.000 1.115 111 I CA 1.115 62.057 61.300 -0.596 0.000 1.392 111 I CB -1.037 36.433 38.000 -0.883 0.000 1.065 111 I HN 0.253 nan 8.210 nan 0.000 0.418 112 A N 1.308 123.989 122.820 -0.232 0.000 1.883 112 A HA -0.276 4.172 4.320 0.214 0.000 0.217 112 A C 2.656 180.157 177.584 -0.138 0.000 1.186 112 A CA 2.705 54.698 52.037 -0.075 0.000 0.624 112 A CB -0.948 17.927 19.000 -0.208 0.000 0.822 112 A HN 0.385 nan 8.150 nan 0.000 0.444 113 K N 0.641 120.961 120.400 -0.135 0.000 2.057 113 K HA -0.196 4.252 4.320 0.214 0.000 0.207 113 K C 2.052 178.573 176.600 -0.133 0.000 1.049 113 K CA 1.879 58.158 56.287 -0.014 0.000 0.931 113 K CB -0.833 31.682 32.500 0.025 0.000 0.714 113 K HN 0.862 nan 8.250 nan 0.000 0.440 114 R N 0.173 120.464 120.500 -0.347 0.000 2.148 114 R HA 0.179 4.647 4.340 0.214 0.000 0.223 114 R C 2.102 178.306 176.300 -0.159 0.000 1.088 114 R CA 1.304 57.217 56.100 -0.312 0.000 0.985 114 R CB -0.348 29.633 30.300 -0.532 0.000 0.880 114 R HN 0.355 nan 8.270 nan 0.000 0.451 115 L N 0.613 121.766 121.223 -0.117 0.000 2.477 115 L HA 0.097 4.565 4.340 0.214 0.000 0.220 115 L C 1.637 178.517 176.870 0.017 0.000 1.106 115 L CA 0.548 55.372 54.840 -0.027 0.000 0.851 115 L CB -0.208 41.875 42.059 0.041 0.000 0.994 115 L HN 0.239 nan 8.230 nan 0.000 0.462 116 T N 0.796 115.364 114.554 0.024 0.000 2.665 116 T HA -0.141 4.337 4.350 0.214 0.000 0.268 116 T C -0.515 174.217 174.700 0.053 0.000 1.035 116 T CA 1.633 63.773 62.100 0.067 0.000 1.151 116 T CB -0.934 67.998 68.868 0.107 0.000 0.862 116 T HN 0.204 nan 8.240 nan 0.000 0.438 117 P HA -0.090 nan 4.420 nan 0.000 0.214 117 P C 1.713 179.017 177.300 0.007 0.000 1.163 117 P CA 2.205 65.315 63.100 0.017 0.000 0.889 117 P CB -0.165 31.537 31.700 0.004 0.000 0.790 118 K N -0.230 120.167 120.400 -0.004 0.000 2.057 118 K HA -0.138 4.311 4.320 0.214 0.000 0.207 118 K C 1.892 178.463 176.600 -0.049 0.000 1.049 118 K CA 1.780 58.051 56.287 -0.027 0.000 0.931 118 K CB -1.775 30.711 32.500 -0.024 0.000 0.714 118 K HN 0.039 nan 8.250 nan 0.000 0.440 119 I N 1.616 122.189 120.570 0.006 0.000 2.286 119 I HA -0.190 4.108 4.170 0.214 0.000 0.245 119 I C 2.612 178.802 176.117 0.122 0.000 1.104 119 I CA 1.245 62.573 61.300 0.047 0.000 1.397 119 I CB -1.144 36.957 38.000 0.169 0.000 1.072 119 I HN 0.479 nan 8.210 nan 0.000 0.417 120 Q N 0.330 120.197 119.800 0.113 0.000 2.084 120 Q HA -0.264 4.204 4.340 0.214 0.000 0.202 120 Q C 2.112 178.147 176.000 0.058 0.000 0.978 120 Q CA 1.767 57.641 55.803 0.118 0.000 0.844 120 Q CB -0.114 28.663 28.738 0.066 0.000 0.898 120 Q HN 0.394 nan 8.270 nan 0.000 0.426 121 E N 1.144 121.336 120.200 -0.013 0.000 2.077 121 E HA -0.219 4.259 4.350 0.214 0.000 0.193 121 E C 1.824 178.327 176.600 -0.162 0.000 0.989 121 E CA 1.556 57.922 56.400 -0.057 0.000 0.800 121 E CB -0.016 29.651 29.700 -0.056 0.000 0.746 121 E HN 0.308 nan 8.360 nan 0.000 0.452 122 Q N -1.127 118.469 119.800 -0.340 0.000 2.061 122 Q HA -0.187 4.281 4.340 0.214 0.000 0.204 122 Q C 2.046 177.708 176.000 -0.564 0.000 0.984 122 Q CA 1.808 57.131 55.803 -0.800 0.000 0.846 122 Q CB -0.290 27.788 28.738 -1.099 0.000 0.902 122 Q HN 0.470 nan 8.270 nan 0.000 0.421 123 Y N 0.051 120.216 120.300 -0.224 0.000 2.293 123 Y HA -0.174 4.504 4.550 0.213 0.000 0.291 123 Y C 2.498 178.355 175.900 -0.071 0.000 1.137 123 Y CA 1.106 59.132 58.100 -0.123 0.000 1.202 123 Y CB -0.046 38.355 38.460 -0.099 0.000 0.990 123 Y HN 0.050 nan 8.280 nan 0.000 0.537 124 R N 0.467 121.000 120.500 0.056 0.000 2.075 124 R HA -0.138 4.330 4.340 0.214 0.000 0.232 124 R C 2.032 178.349 176.300 0.028 0.000 1.126 124 R CA 1.030 57.154 56.100 0.040 0.000 0.963 124 R CB 0.023 30.336 30.300 0.022 0.000 0.858 124 R HN 0.094 nan 8.270 nan 0.000 0.435 125 R N 0.954 121.458 120.500 0.006 0.000 2.193 125 R HA -0.110 4.358 4.340 0.214 0.000 0.229 125 R C 1.951 178.293 176.300 0.071 0.000 1.110 125 R CA 1.182 57.316 56.100 0.056 0.000 0.988 125 R CB -0.454 29.931 30.300 0.142 0.000 0.871 125 R HN 0.550 nan 8.270 nan 0.000 0.458 126 I N -4.456 116.146 120.570 0.054 0.000 3.941 126 I HA 0.409 4.707 4.170 0.214 0.000 0.335 126 I C 0.739 176.897 176.117 0.067 0.000 1.402 126 I CA 0.501 61.840 61.300 0.064 0.000 1.112 126 I CB 0.729 38.765 38.000 0.060 0.000 1.043 126 I HN 0.095 nan 8.210 nan 0.000 0.395 127 G N 0.918 109.753 108.800 0.059 0.000 2.229 127 G HA2 -0.047 4.042 3.960 0.214 0.000 0.189 127 G HA3 -0.047 4.042 3.960 0.214 0.000 0.189 127 G C 0.923 175.853 174.900 0.050 0.000 1.000 127 G CA -0.438 44.692 45.100 0.050 0.000 0.663 127 G HN 1.273 nan 8.290 nan 0.000 0.493 128 G N -1.383 107.460 108.800 0.071 0.000 2.184 128 G HA2 0.522 4.610 3.960 0.214 0.000 0.206 128 G HA3 0.522 4.610 3.960 0.214 0.000 0.206 128 G C 1.283 176.214 174.900 0.051 0.000 0.995 128 G CA 0.866 46.001 45.100 0.058 0.000 0.651 128 G HN 2.588 nan 8.290 nan 0.000 0.511 129 G N -1.316 107.546 108.800 0.104 0.000 2.322 129 G HA2 0.605 4.694 3.960 0.214 0.000 0.295 129 G HA3 0.605 4.694 3.960 0.214 0.000 0.295 129 G C -0.663 174.309 174.900 0.120 0.000 1.369 129 G CA 0.572 45.682 45.100 0.017 0.000 0.821 129 G HN 1.554 nan 8.290 nan 0.000 0.536 130 S N 0.331 116.015 115.700 -0.026 0.000 2.525 130 S HA 0.659 5.257 4.470 0.214 0.000 0.278 130 S C -1.186 173.445 174.600 0.050 0.000 1.234 130 S CA -0.972 57.275 58.200 0.078 0.000 1.058 130 S CB 1.587 64.757 63.200 -0.049 0.000 0.983 130 S HN 0.475 nan 8.310 nan 0.000 0.495 131 P HA 0.212 nan 4.420 nan 0.000 0.261 131 P C 1.378 178.776 177.300 0.163 0.000 1.268 131 P CA 0.020 63.171 63.100 0.084 0.000 0.833 131 P CB 0.026 31.819 31.700 0.156 0.000 1.231 132 I N 0.915 121.612 120.570 0.211 0.000 2.145 132 I HA -0.305 3.993 4.170 0.214 0.000 0.244 132 I C 2.649 178.930 176.117 0.273 0.000 1.075 132 I CA 1.815 63.266 61.300 0.253 0.000 1.332 132 I CB -0.575 37.485 38.000 0.100 0.000 1.033 132 I HN 0.017 nan 8.210 nan 0.000 0.410 133 K N 1.348 121.881 120.400 0.223 0.000 2.057 133 K HA -0.169 4.279 4.320 0.214 0.000 0.207 133 K C 2.130 178.827 176.600 0.162 0.000 1.049 133 K CA 1.398 57.891 56.287 0.343 0.000 0.931 133 K CB -0.065 32.629 32.500 0.322 0.000 0.714 133 K HN 0.254 nan 8.250 nan 0.000 0.440 134 I N -0.408 120.171 120.570 0.015 0.000 2.179 134 I HA -0.290 4.008 4.170 0.214 0.000 0.242 134 I C 1.962 178.002 176.117 -0.128 0.000 1.088 134 I CA 1.572 62.783 61.300 -0.148 0.000 1.357 134 I CB -0.303 37.470 38.000 -0.379 0.000 1.051 134 I HN 0.359 nan 8.210 nan 0.000 0.409 135 W N 0.600 121.938 121.300 0.063 0.000 2.381 135 W HA -0.172 4.618 4.660 0.217 0.000 0.301 135 W C 2.768 179.294 176.519 0.012 0.000 1.205 135 W CA 0.984 58.354 57.345 0.041 0.000 1.285 135 W CB -0.692 28.798 29.460 0.050 0.000 1.133 135 W HN -0.013 nan 8.180 nan 0.000 0.521 136 T N -0.268 114.442 114.554 0.260 0.000 2.746 136 T HA -0.210 4.269 4.350 0.214 0.000 0.267 136 T C 1.799 176.462 174.700 -0.062 0.000 1.039 136 T CA 1.860 64.024 62.100 0.107 0.000 1.142 136 T CB -0.581 68.392 68.868 0.176 0.000 0.866 136 T HN 0.018 nan 8.240 nan 0.000 0.444 137 S N 1.158 116.852 115.700 -0.011 0.000 2.356 137 S HA -0.083 4.515 4.470 0.214 0.000 0.223 137 S C 2.073 176.571 174.600 -0.171 0.000 1.032 137 S CA 1.068 59.218 58.200 -0.083 0.000 1.005 137 S CB -0.196 63.050 63.200 0.077 0.000 0.867 137 S HN 0.517 nan 8.310 nan 0.000 0.449 138 K N 1.037 121.413 120.400 -0.039 0.000 2.057 138 K HA -0.137 4.312 4.320 0.214 0.000 0.207 138 K C 2.465 179.035 176.600 -0.049 0.000 1.049 138 K CA 1.379 57.666 56.287 -0.000 0.000 0.931 138 K CB -0.211 32.361 32.500 0.121 0.000 0.714 138 K HN 0.418 nan 8.250 nan 0.000 0.440 139 Q N -0.268 119.505 119.800 -0.045 0.000 2.079 139 Q HA -0.097 4.371 4.340 0.214 0.000 0.200 139 Q C 2.325 178.144 176.000 -0.301 0.000 0.974 139 Q CA 1.442 57.175 55.803 -0.117 0.000 0.840 139 Q CB -0.246 28.460 28.738 -0.053 0.000 0.898 139 Q HN 0.465 nan 8.270 nan 0.000 0.430 140 G N 1.043 109.521 108.800 -0.536 0.000 2.418 140 G HA2 -0.278 3.811 3.960 0.214 0.000 0.217 140 G HA3 -0.278 3.811 3.960 0.214 0.000 0.217 140 G C 1.081 175.603 174.900 -0.629 0.000 1.158 140 G CA 0.808 45.364 45.100 -0.905 0.000 0.771 140 G HN 0.312 nan 8.290 nan 0.000 0.545 141 E N 0.096 120.016 120.200 -0.467 0.000 2.051 141 E HA -0.061 4.417 4.350 0.214 0.000 0.192 141 E C 2.795 179.354 176.600 -0.069 0.000 0.991 141 E CA 0.710 57.064 56.400 -0.076 0.000 0.799 141 E CB -0.374 29.325 29.700 -0.002 0.000 0.748 141 E HN 0.383 nan 8.360 nan 0.000 0.449 142 G N 1.422 110.160 108.800 -0.104 0.000 2.418 142 G HA2 -0.304 3.784 3.960 0.214 0.000 0.217 142 G HA3 -0.304 3.784 3.960 0.214 0.000 0.217 142 G C 1.539 176.373 174.900 -0.110 0.000 1.158 142 G CA 0.889 45.938 45.100 -0.084 0.000 0.771 142 G HN 0.138 nan 8.290 nan 0.000 0.545 143 M N 0.317 119.823 119.600 -0.157 0.000 2.065 143 M HA -0.103 4.505 4.480 0.214 0.000 0.259 143 M C 2.561 178.787 176.300 -0.124 0.000 1.069 143 M CA 1.590 56.791 55.300 -0.163 0.000 1.110 143 M CB -0.247 32.244 32.600 -0.181 0.000 1.328 143 M HN 0.101 nan 8.290 nan 0.000 0.405 144 V N 1.159 121.037 119.914 -0.061 0.000 2.287 144 V HA -0.337 3.911 4.120 0.214 0.000 0.248 144 V C 2.472 178.545 176.094 -0.035 0.000 1.053 144 V CA 2.379 64.675 62.300 -0.008 0.000 1.027 144 V CB -0.986 30.902 31.823 0.108 0.000 0.646 144 V HN 0.572 nan 8.190 nan 0.000 0.447 145 K N -0.121 120.261 120.400 -0.030 0.000 2.044 145 K HA -0.215 4.233 4.320 0.214 0.000 0.210 145 K C 2.122 178.684 176.600 -0.063 0.000 1.049 145 K CA 1.903 58.171 56.287 -0.031 0.000 0.927 145 K CB -0.261 32.223 32.500 -0.027 0.000 0.713 145 K HN 0.431 nan 8.250 nan 0.000 0.443 146 L N 0.866 122.031 121.223 -0.097 0.000 2.056 146 L HA -0.172 4.297 4.340 0.214 0.000 0.207 146 L C 2.543 179.300 176.870 -0.187 0.000 1.078 146 L CA 0.856 55.621 54.840 -0.125 0.000 0.749 146 L CB -0.410 41.570 42.059 -0.131 0.000 0.901 146 L HN 0.225 nan 8.230 nan 0.000 0.433 147 L N -0.280 120.787 121.223 -0.260 0.000 2.042 147 L HA -0.245 4.223 4.340 0.214 0.000 0.210 147 L C 2.207 178.857 176.870 -0.367 0.000 1.076 147 L CA 1.132 55.684 54.840 -0.479 0.000 0.749 147 L CB -0.613 40.955 42.059 -0.819 0.000 0.893 147 L HN 0.291 nan 8.230 nan 0.000 0.432 148 D N -0.394 119.944 120.400 -0.103 0.000 2.221 148 D HA -0.163 4.605 4.640 0.214 0.000 0.204 148 D C 2.166 178.476 176.300 0.016 0.000 0.982 148 D CA 0.954 55.018 54.000 0.107 0.000 0.857 148 D CB 0.040 40.897 40.800 0.095 0.000 0.934 148 D HN 0.344 nan 8.370 nan 0.000 0.475 149 E N -0.082 120.084 120.200 -0.057 0.000 2.102 149 E HA 0.053 4.531 4.350 0.214 0.000 0.190 149 E C 2.517 179.050 176.600 -0.112 0.000 0.971 149 E CA 0.008 56.369 56.400 -0.064 0.000 0.821 149 E CB -0.199 29.462 29.700 -0.065 0.000 0.777 149 E HN 0.308 nan 8.360 nan 0.000 0.460 150 L N 0.453 121.550 121.223 -0.210 0.000 2.027 150 L HA -0.043 4.425 4.340 0.214 0.000 0.206 150 L C 1.522 178.171 176.870 -0.369 0.000 1.074 150 L CA 0.941 55.547 54.840 -0.391 0.000 0.745 150 L CB 0.021 41.688 42.059 -0.652 0.000 0.898 150 L HN -0.078 nan 8.230 nan 0.000 0.433 151 S N -0.320 115.259 115.700 -0.202 0.000 2.080 151 S HA 0.271 4.869 4.470 0.214 0.000 0.162 151 S C -1.573 173.111 174.600 0.139 0.000 1.618 151 S CA -1.450 56.763 58.200 0.021 0.000 1.200 151 S CB 0.468 63.751 63.200 0.139 0.000 1.135 151 S HN -0.022 nan 8.310 nan 0.000 0.455 152 P HA -0.105 nan 4.420 nan 0.000 0.219 152 P C 0.856 178.174 177.300 0.031 0.000 1.146 152 P CA 0.988 64.118 63.100 0.051 0.000 0.808 152 P CB 0.057 31.769 31.700 0.020 0.000 0.779 153 N N -0.232 118.490 118.700 0.036 0.000 2.453 153 N HA -0.054 4.814 4.740 0.214 0.000 0.183 153 N C 1.371 176.875 175.510 -0.011 0.000 1.041 153 N CA 1.697 54.755 53.050 0.014 0.000 0.900 153 N CB -0.443 38.059 38.487 0.025 0.000 0.961 153 N HN 0.372 nan 8.380 nan 0.000 0.443 154 T N -3.451 111.097 114.554 -0.011 0.000 3.084 154 T HA 0.521 5.000 4.350 0.214 0.000 0.270 154 T C 0.539 174.952 174.700 -0.478 0.000 1.008 154 T CA -0.541 61.486 62.100 -0.122 0.000 0.900 154 T CB 0.447 69.338 68.868 0.038 0.000 1.084 154 T HN 0.084 nan 8.240 nan 0.000 0.538 155 A N 2.364 124.976 122.820 -0.346 0.000 2.271 155 A HA 0.735 5.183 4.320 0.214 0.000 0.288 155 A C -2.668 174.790 177.584 -0.209 0.000 1.094 155 A CA -1.771 50.034 52.037 -0.387 0.000 0.828 155 A CB 0.012 18.990 19.000 -0.036 0.000 1.091 155 A HN 0.242 nan 8.150 nan 0.000 0.493 156 P HA 0.362 nan 4.420 nan 0.000 0.275 156 P C -0.957 176.225 177.300 -0.197 0.000 1.227 156 P CA 0.250 63.283 63.100 -0.112 0.000 0.781 156 P CB 0.428 32.099 31.700 -0.049 0.000 0.906 157 H N 0.589 119.657 119.070 -0.003 0.000 2.472 157 H HA 0.566 5.250 4.556 0.214 0.000 0.335 157 H C 0.199 175.530 175.328 0.005 0.000 1.136 157 H CA -0.290 55.766 56.048 0.013 0.000 1.264 157 H CB 1.185 30.956 29.762 0.015 0.000 1.486 157 H HN 0.239 nan 8.280 nan 0.000 0.517 158 K N 2.170 122.648 120.400 0.130 0.000 2.501 158 K HA 0.237 4.685 4.320 0.214 0.000 0.252 158 K C -1.523 175.075 176.600 -0.004 0.000 0.934 158 K CA -0.933 55.332 56.287 -0.037 0.000 0.797 158 K CB 1.315 33.709 32.500 -0.177 0.000 1.270 158 K HN 0.642 nan 8.250 nan 0.000 0.431 159 Y N 1.581 121.789 120.300 -0.154 0.000 2.352 159 Y HA 0.584 5.263 4.550 0.214 0.000 0.326 159 Y C -1.598 174.154 175.900 -0.246 0.000 1.166 159 Y CA -0.708 57.353 58.100 -0.065 0.000 1.182 159 Y CB 0.771 39.203 38.460 -0.047 0.000 1.216 159 Y HN 0.383 nan 8.280 nan 0.000 0.474 160 Y N 3.358 123.695 120.300 0.061 0.000 2.477 160 Y HA 0.573 5.251 4.550 0.213 0.000 0.347 160 Y C -0.603 175.323 175.900 0.044 0.000 0.981 160 Y CA -1.515 56.557 58.100 -0.047 0.000 1.033 160 Y CB 1.886 40.320 38.460 -0.043 0.000 1.245 160 Y HN 0.578 nan 8.280 nan 0.000 0.455 161 I N 2.182 122.803 120.570 0.085 0.000 2.336 161 I HA 0.519 4.817 4.170 0.214 0.000 0.292 161 I C 0.342 176.324 176.117 -0.225 0.000 0.991 161 I CA -0.478 60.730 61.300 -0.154 0.000 1.227 161 I CB 1.394 39.167 38.000 -0.379 0.000 1.366 161 I HN 0.868 nan 8.210 nan 0.000 0.466 162 G N 6.929 115.604 108.800 -0.208 0.000 3.039 162 G HA2 0.509 4.597 3.960 0.214 0.000 0.329 162 G HA3 0.509 4.597 3.960 0.214 0.000 0.329 162 G C -0.731 174.144 174.900 -0.042 0.000 1.361 162 G CA -0.288 44.756 45.100 -0.094 0.000 1.088 162 G HN 0.407 nan 8.290 nan 0.000 0.501 163 F N 0.765 120.744 119.950 0.049 0.000 2.384 163 F HA 0.362 5.016 4.527 0.212 0.000 0.338 163 F C 1.774 177.541 175.800 -0.055 0.000 1.103 163 F CA -1.028 56.986 58.000 0.022 0.000 1.157 163 F CB 2.231 41.261 39.000 0.049 0.000 1.167 163 F HN 0.382 nan 8.300 nan 0.000 0.529 164 R N 1.389 121.914 120.500 0.040 0.000 2.073 164 R HA -0.084 4.384 4.340 0.214 0.000 0.229 164 R C 0.669 176.741 176.300 -0.379 0.000 1.120 164 R CA 1.619 57.508 56.100 -0.352 0.000 0.967 164 R CB -0.020 29.795 30.300 -0.807 0.000 0.862 164 R HN 0.716 nan 8.270 nan 0.000 0.436 165 Y N -1.103 119.301 120.300 0.174 0.000 2.500 165 Y HA 0.258 4.935 4.550 0.212 0.000 0.246 165 Y C -0.237 175.756 175.900 0.155 0.000 1.146 165 Y CA -0.987 57.194 58.100 0.134 0.000 1.230 165 Y CB 1.198 39.719 38.460 0.102 0.000 1.214 165 Y HN -0.145 nan 8.280 nan 0.000 0.526 166 V N -4.224 115.825 119.914 0.225 0.000 3.181 166 V HA 0.472 4.721 4.120 0.214 0.000 0.308 166 V C -0.555 175.618 176.094 0.133 0.000 1.214 166 V CA -1.345 61.019 62.300 0.106 0.000 1.053 166 V CB 1.611 33.451 31.823 0.028 0.000 1.069 166 V HN -0.038 nan 8.190 nan 0.000 0.441 167 H N 2.424 121.631 119.070 0.227 0.000 2.683 167 H HA 0.398 5.083 4.556 0.214 0.000 0.339 167 H C -2.350 173.162 175.328 0.307 0.000 1.081 167 H CA -1.154 55.020 56.048 0.210 0.000 1.432 167 H CB 1.478 31.319 29.762 0.131 0.000 1.462 167 H HN 0.580 nan 8.280 nan 0.000 0.557 168 P HA 0.139 nan 4.420 nan 0.000 0.281 168 P C -0.025 177.370 177.300 0.159 0.000 1.252 168 P CA -0.317 62.913 63.100 0.217 0.000 0.778 168 P CB 1.051 32.795 31.700 0.073 0.000 0.895 169 L N 2.323 123.639 121.223 0.155 0.000 2.453 169 L HA 0.117 4.585 4.340 0.214 0.000 0.261 169 L C 2.154 179.042 176.870 0.031 0.000 1.179 169 L CA -0.214 54.675 54.840 0.082 0.000 0.813 169 L CB -0.281 41.806 42.059 0.046 0.000 1.110 169 L HN 0.372 nan 8.230 nan 0.000 0.466 170 T N -0.335 114.224 114.554 0.008 0.000 2.665 170 T HA -0.197 4.281 4.350 0.214 0.000 0.268 170 T C 1.548 176.175 174.700 -0.121 0.000 1.035 170 T CA 1.753 63.833 62.100 -0.033 0.000 1.151 170 T CB -0.155 68.696 68.868 -0.028 0.000 0.862 170 T HN 0.564 nan 8.240 nan 0.000 0.438 171 E N 1.238 121.368 120.200 -0.117 0.000 2.077 171 E HA -0.106 4.372 4.350 0.214 0.000 0.193 171 E C 2.264 178.728 176.600 -0.227 0.000 0.989 171 E CA 1.101 57.363 56.400 -0.230 0.000 0.800 171 E CB -0.279 29.437 29.700 0.026 0.000 0.746 171 E HN 0.624 nan 8.360 nan 0.000 0.452 172 E N 0.256 120.421 120.200 -0.058 0.000 2.106 172 E HA -0.115 4.363 4.350 0.214 0.000 0.192 172 E C 2.045 178.618 176.600 -0.045 0.000 0.984 172 E CA 0.896 57.291 56.400 -0.008 0.000 0.806 172 E CB -0.152 29.598 29.700 0.084 0.000 0.750 172 E HN 0.281 nan 8.360 nan 0.000 0.458 173 A N 1.343 124.131 122.820 -0.054 0.000 1.873 173 A HA -0.160 4.288 4.320 0.214 0.000 0.215 173 A C 2.190 179.679 177.584 -0.159 0.000 1.186 173 A CA 1.029 53.044 52.037 -0.036 0.000 0.616 173 A CB -0.575 18.426 19.000 0.002 0.000 0.823 173 A HN 0.123 nan 8.150 nan 0.000 0.442 174 I N -0.641 119.780 120.570 -0.248 0.000 2.226 174 I HA -0.267 4.031 4.170 0.214 0.000 0.245 174 I C 2.557 178.513 176.117 -0.269 0.000 1.100 174 I CA 1.804 62.923 61.300 -0.301 0.000 1.374 174 I CB -0.349 37.221 38.000 -0.717 0.000 1.057 174 I HN 0.514 nan 8.210 nan 0.000 0.413 175 E N 0.888 120.918 120.200 -0.283 0.000 2.110 175 E HA -0.285 4.193 4.350 0.214 0.000 0.193 175 E C 2.138 178.726 176.600 -0.020 0.000 0.988 175 E CA 1.328 57.689 56.400 -0.066 0.000 0.804 175 E CB 0.039 29.741 29.700 0.004 0.000 0.745 175 E HN 0.438 nan 8.360 nan 0.000 0.458 176 E N -0.155 120.025 120.200 -0.033 0.000 2.072 176 E HA -0.169 4.310 4.350 0.214 0.000 0.190 176 E C 2.147 178.739 176.600 -0.014 0.000 0.982 176 E CA 0.866 57.285 56.400 0.032 0.000 0.803 176 E CB 0.012 29.789 29.700 0.129 0.000 0.755 176 E HN 0.323 nan 8.360 nan 0.000 0.453 177 M N 0.596 120.038 119.600 -0.262 0.000 2.080 177 M HA -0.184 4.424 4.480 0.214 0.000 0.260 177 M C 2.167 178.383 176.300 -0.140 0.000 1.068 177 M CA 1.418 56.447 55.300 -0.452 0.000 1.109 177 M CB -0.238 31.954 32.600 -0.679 0.000 1.342 177 M HN 0.019 nan 8.290 nan 0.000 0.405 178 E N 0.203 120.377 120.200 -0.042 0.000 2.051 178 E HA -0.180 4.299 4.350 0.214 0.000 0.192 178 E C 2.086 178.713 176.600 0.044 0.000 0.991 178 E CA 1.280 57.713 56.400 0.054 0.000 0.799 178 E CB -0.293 29.498 29.700 0.151 0.000 0.748 178 E HN 0.478 nan 8.360 nan 0.000 0.449 179 R N 0.642 121.166 120.500 0.041 0.000 2.120 179 R HA -0.118 4.350 4.340 0.214 0.000 0.234 179 R C 1.596 177.920 176.300 0.039 0.000 1.123 179 R CA 1.230 57.356 56.100 0.044 0.000 0.975 179 R CB 0.052 30.379 30.300 0.045 0.000 0.866 179 R HN 0.083 nan 8.270 nan 0.000 0.446 180 D N -0.706 119.721 120.400 0.045 0.000 2.363 180 D HA 0.013 4.781 4.640 0.214 0.000 0.220 180 D C 0.664 176.981 176.300 0.028 0.000 0.994 180 D CA 1.012 55.045 54.000 0.054 0.000 0.890 180 D CB 0.153 41.027 40.800 0.123 0.000 0.906 180 D HN 0.412 nan 8.370 nan 0.000 0.530 181 G N 1.429 110.239 108.800 0.017 0.000 2.338 181 G HA2 -0.299 3.789 3.960 0.214 0.000 0.296 181 G HA3 -0.299 3.789 3.960 0.214 0.000 0.296 181 G C 0.257 175.149 174.900 -0.013 0.000 1.040 181 G CA -0.047 45.057 45.100 0.006 0.000 1.004 181 G HN 0.311 nan 8.290 nan 0.000 0.509 182 L N -0.907 120.296 121.223 -0.033 0.000 2.467 182 L HA 0.260 4.728 4.340 0.214 0.000 0.270 182 L C 1.700 178.523 176.870 -0.078 0.000 1.205 182 L CA -0.116 54.688 54.840 -0.060 0.000 0.828 182 L CB 0.529 42.525 42.059 -0.105 0.000 1.101 182 L HN 0.338 nan 8.230 nan 0.000 0.479 183 E N 0.805 120.957 120.200 -0.080 0.000 2.190 183 E HA 0.033 4.511 4.350 0.214 0.000 0.191 183 E C 0.404 176.939 176.600 -0.107 0.000 0.978 183 E CA 0.389 56.743 56.400 -0.077 0.000 0.839 183 E CB 0.527 30.189 29.700 -0.063 0.000 0.787 183 E HN 0.379 nan 8.360 nan 0.000 0.473 184 R N -0.044 120.378 120.500 -0.131 0.000 2.686 184 R HA 0.601 5.069 4.340 0.214 0.000 0.283 184 R C -1.924 174.224 176.300 -0.254 0.000 0.978 184 R CA -0.439 55.564 56.100 -0.161 0.000 0.897 184 R CB 1.889 32.140 30.300 -0.082 0.000 1.192 184 R HN -0.013 nan 8.270 nan 0.000 0.457 185 A N 5.260 127.827 122.820 -0.422 0.000 2.359 185 A HA 0.595 5.044 4.320 0.214 0.000 0.303 185 A C -1.002 176.391 177.584 -0.318 0.000 1.066 185 A CA -0.736 50.901 52.037 -0.667 0.000 0.730 185 A CB 0.928 18.890 19.000 -1.730 0.000 1.211 185 A HN 0.670 nan 8.150 nan 0.000 0.439 186 I N 2.396 122.931 120.570 -0.058 0.000 2.382 186 I HA 0.433 4.732 4.170 0.214 0.000 0.286 186 I C 0.628 176.930 176.117 0.307 0.000 1.002 186 I CA -0.532 60.867 61.300 0.166 0.000 1.135 186 I CB 1.991 40.035 38.000 0.072 0.000 1.288 186 I HN 0.730 nan 8.210 nan 0.000 0.448 187 A N 7.592 130.710 122.820 0.495 0.000 2.539 187 A HA 0.258 4.706 4.320 0.214 0.000 0.306 187 A C -0.488 177.278 177.584 0.302 0.000 1.392 187 A CA -0.010 52.311 52.037 0.472 0.000 1.060 187 A CB -0.385 18.892 19.000 0.463 0.000 1.134 187 A HN 0.736 nan 8.150 nan 0.000 0.542 188 F N 3.897 123.908 119.950 0.101 0.000 2.303 188 F HA 0.238 4.891 4.527 0.211 0.000 0.368 188 F C 0.859 176.729 175.800 0.117 0.000 1.105 188 F CA -0.676 57.340 58.000 0.026 0.000 1.153 188 F CB 0.605 39.571 39.000 -0.056 0.000 1.362 188 F HN 0.491 nan 8.300 nan 0.000 0.511 189 T N 4.116 118.946 114.554 0.460 0.000 2.930 189 T HA -0.009 4.470 4.350 0.214 0.000 0.306 189 T C 0.904 175.754 174.700 0.250 0.000 1.045 189 T CA -0.277 62.027 62.100 0.341 0.000 1.134 189 T CB 0.987 70.106 68.868 0.417 0.000 0.961 189 T HN 0.661 nan 8.240 nan 0.000 0.545 190 Q N 3.130 122.954 119.800 0.041 0.000 2.320 190 Q HA 0.099 4.567 4.340 0.214 0.000 0.201 190 Q C -0.787 175.093 176.000 -0.200 0.000 0.910 190 Q CA 0.366 56.106 55.803 -0.105 0.000 0.946 190 Q CB 0.134 28.688 28.738 -0.307 0.000 1.062 190 Q HN 0.734 nan 8.270 nan 0.000 0.503 191 Y N 0.485 120.800 120.300 0.025 0.000 2.404 191 Y HA 0.200 4.877 4.550 0.212 0.000 0.344 191 Y C -1.415 174.285 175.900 -0.332 0.000 0.970 191 Y CA -2.303 55.748 58.100 -0.083 0.000 1.180 191 Y CB 1.185 39.667 38.460 0.037 0.000 1.138 191 Y HN 0.011 nan 8.280 nan 0.000 0.510 192 P HA -0.141 nan 4.420 nan 0.000 0.218 192 P C -0.537 176.526 177.300 -0.394 0.000 1.149 192 P CA 1.355 63.732 63.100 -1.205 0.000 0.817 192 P CB 0.323 31.423 31.700 -1.000 0.000 0.785 193 Q N -1.446 118.322 119.800 -0.054 0.000 2.322 193 Q HA 0.321 4.789 4.340 0.214 0.000 0.265 193 Q C -0.910 175.259 176.000 0.282 0.000 0.985 193 Q CA -0.672 55.203 55.803 0.121 0.000 0.849 193 Q CB 0.723 29.506 28.738 0.076 0.000 1.274 193 Q HN 0.103 nan 8.270 nan 0.000 0.449 194 Y N 1.517 121.911 120.300 0.156 0.000 2.465 194 Y HA 0.306 4.978 4.550 0.204 0.000 0.331 194 Y C -0.234 175.760 175.900 0.157 0.000 1.102 194 Y CA 0.463 58.647 58.100 0.140 0.000 1.358 194 Y CB 0.702 39.226 38.460 0.106 0.000 1.213 194 Y HN 0.586 nan 8.280 nan 0.000 0.525 195 S N 4.506 119.994 115.700 -0.354 0.000 2.538 195 S HA 0.273 4.871 4.470 0.214 0.000 0.288 195 S C 0.303 174.539 174.600 -0.607 0.000 1.108 195 S CA -0.949 57.064 58.200 -0.311 0.000 0.971 195 S CB 0.660 63.577 63.200 -0.471 0.000 1.041 195 S HN 0.964 nan 8.310 nan 0.000 0.483 196 C N 2.801 121.934 119.300 -0.280 0.000 2.419 196 C HA -0.014 4.574 4.460 0.214 0.000 0.283 196 C C 2.762 177.607 174.990 -0.241 0.000 1.373 196 C CA 1.113 60.013 59.018 -0.198 0.000 1.781 196 C CB -1.754 25.989 27.740 0.006 0.000 1.886 196 C HN 0.949 nan 8.230 nan 0.000 0.520 197 S N 0.611 116.142 115.700 -0.281 0.000 2.496 197 S HA -0.061 4.537 4.470 0.214 0.000 0.224 197 S C 1.321 175.726 174.600 -0.325 0.000 0.996 197 S CA 1.390 59.435 58.200 -0.258 0.000 0.927 197 S CB -0.521 62.519 63.200 -0.267 0.000 0.774 197 S HN 0.779 nan 8.310 nan 0.000 0.524 198 T N -1.143 113.116 114.554 -0.491 0.000 3.571 198 T HA 0.146 4.624 4.350 0.214 0.000 0.217 198 T C 1.808 176.231 174.700 -0.462 0.000 0.925 198 T CA 0.866 62.571 62.100 -0.658 0.000 1.376 198 T CB -1.161 66.921 68.868 -1.311 0.000 1.375 198 T HN 0.133 nan 8.240 nan 0.000 0.404 199 T N 1.729 115.981 114.554 -0.503 0.000 2.684 199 T HA 0.052 4.530 4.350 0.214 0.000 0.267 199 T C 2.215 176.777 174.700 -0.230 0.000 1.036 199 T CA 1.637 63.592 62.100 -0.243 0.000 1.148 199 T CB -1.214 67.513 68.868 -0.233 0.000 0.863 199 T HN 0.617 nan 8.240 nan 0.000 0.436 200 G N 0.641 109.162 108.800 -0.465 0.000 2.476 200 G HA2 -0.256 3.832 3.960 0.214 0.000 0.218 200 G HA3 -0.256 3.832 3.960 0.214 0.000 0.218 200 G C 1.863 176.742 174.900 -0.036 0.000 1.164 200 G CA 1.362 46.377 45.100 -0.142 0.000 0.768 200 G HN 0.531 nan 8.290 nan 0.000 0.560 201 S N 0.054 115.699 115.700 -0.092 0.000 2.368 201 S HA -0.110 4.488 4.470 0.214 0.000 0.225 201 S C 2.654 177.249 174.600 -0.008 0.000 1.030 201 S CA 1.934 60.112 58.200 -0.036 0.000 0.999 201 S CB -0.395 62.770 63.200 -0.057 0.000 0.844 201 S HN 0.300 nan 8.310 nan 0.000 0.459 202 S N 1.186 116.881 115.700 -0.008 0.000 2.368 202 S HA 0.100 4.698 4.470 0.214 0.000 0.224 202 S C 1.752 176.402 174.600 0.083 0.000 1.029 202 S CA 1.187 59.409 58.200 0.037 0.000 0.988 202 S CB -0.394 62.860 63.200 0.089 0.000 0.838 202 S HN 0.484 nan 8.310 nan 0.000 0.462 203 L N 1.608 122.902 121.223 0.118 0.000 2.093 203 L HA -0.102 4.366 4.340 0.214 0.000 0.208 203 L C 2.107 179.103 176.870 0.211 0.000 1.085 203 L CA 0.786 55.760 54.840 0.223 0.000 0.755 203 L CB -0.712 41.492 42.059 0.241 0.000 0.904 203 L HN 0.255 nan 8.230 nan 0.000 0.435 204 N N 0.682 119.469 118.700 0.146 0.000 2.166 204 N HA -0.161 4.707 4.740 0.214 0.000 0.186 204 N C 1.924 177.490 175.510 0.093 0.000 1.019 204 N CA 1.548 54.684 53.050 0.143 0.000 0.856 204 N CB -0.301 38.253 38.487 0.111 0.000 0.993 204 N HN 0.311 nan 8.380 nan 0.000 0.426 205 A N 1.316 124.163 122.820 0.045 0.000 1.940 205 A HA -0.093 4.355 4.320 0.214 0.000 0.219 205 A C 2.318 179.867 177.584 -0.058 0.000 1.176 205 A CA 0.955 52.993 52.037 0.001 0.000 0.631 205 A CB -0.623 18.374 19.000 -0.004 0.000 0.814 205 A HN 0.228 nan 8.150 nan 0.000 0.446 206 I N -1.996 118.522 120.570 -0.087 0.000 2.202 206 I HA -0.232 4.066 4.170 0.214 0.000 0.242 206 I C 2.509 178.362 176.117 -0.440 0.000 1.091 206 I CA 1.753 62.902 61.300 -0.253 0.000 1.368 206 I CB -0.520 37.312 38.000 -0.280 0.000 1.058 206 I HN 0.563 nan 8.210 nan 0.000 0.410 207 Y N 2.182 122.112 120.300 -0.618 0.000 2.145 207 Y HA -0.204 4.474 4.550 0.214 0.000 0.286 207 Y C 2.721 178.415 175.900 -0.344 0.000 1.145 207 Y CA 1.448 59.068 58.100 -0.799 0.000 1.148 207 Y CB -0.375 37.788 38.460 -0.495 0.000 0.981 207 Y HN -0.064 nan 8.280 nan 0.000 0.507 208 R N -0.764 119.448 120.500 -0.481 0.000 2.105 208 R HA -0.244 4.224 4.340 0.214 0.000 0.239 208 R C 2.182 178.275 176.300 -0.344 0.000 1.135 208 R CA 1.806 57.643 56.100 -0.438 0.000 0.967 208 R CB -1.253 28.965 30.300 -0.136 0.000 0.861 208 R HN 0.549 nan 8.270 nan 0.000 0.442 209 Y N 0.536 120.609 120.300 -0.378 0.000 2.128 209 Y HA -0.302 4.376 4.550 0.213 0.000 0.284 209 Y C 1.879 177.533 175.900 -0.411 0.000 1.154 209 Y CA 1.628 59.497 58.100 -0.385 0.000 1.149 209 Y CB -0.624 37.550 38.460 -0.477 0.000 0.976 209 Y HN 0.010 nan 8.280 nan 0.000 0.505 210 Y N 0.043 120.144 120.300 -0.333 0.000 2.314 210 Y HA -0.192 4.486 4.550 0.213 0.000 0.293 210 Y C 2.736 178.429 175.900 -0.344 0.000 1.129 210 Y CA 1.534 59.445 58.100 -0.315 0.000 1.201 210 Y CB -0.577 37.815 38.460 -0.113 0.000 0.999 210 Y HN 0.297 nan 8.280 nan 0.000 0.541 211 N N 0.226 118.728 118.700 -0.330 0.000 2.142 211 N HA -0.260 4.608 4.740 0.214 0.000 0.186 211 N C 2.169 177.531 175.510 -0.248 0.000 1.023 211 N CA 1.407 54.258 53.050 -0.333 0.000 0.852 211 N CB -0.012 38.106 38.487 -0.615 0.000 0.998 211 N HN 0.508 nan 8.380 nan 0.000 0.424 212 Q N 0.821 120.443 119.800 -0.297 0.000 2.049 212 Q HA -0.012 4.457 4.340 0.214 0.000 0.198 212 Q C 2.149 177.999 176.000 -0.251 0.000 0.971 212 Q CA 1.477 57.136 55.803 -0.239 0.000 0.833 212 Q CB -1.149 27.451 28.738 -0.229 0.000 0.896 212 Q HN 0.297 nan 8.270 nan 0.000 0.434 213 V N 0.256 119.934 119.914 -0.392 0.000 3.078 213 V HA 0.200 4.448 4.120 0.214 0.000 0.265 213 V C 1.620 177.607 176.094 -0.179 0.000 1.122 213 V CA 1.792 63.882 62.300 -0.350 0.000 1.141 213 V CB -0.872 30.596 31.823 -0.592 0.000 0.735 213 V HN 1.255 nan 8.190 nan 0.000 0.498 214 G N 0.808 109.523 108.800 -0.142 0.000 2.246 214 G HA2 -0.285 3.803 3.960 0.214 0.000 0.273 214 G HA3 -0.285 3.803 3.960 0.214 0.000 0.273 214 G C 0.133 175.021 174.900 -0.020 0.000 1.055 214 G CA 0.627 45.687 45.100 -0.067 0.000 0.851 214 G HN 0.599 nan 8.290 nan 0.000 0.500 215 R N -1.085 119.425 120.500 0.017 0.000 2.643 215 R HA 0.420 4.888 4.340 0.214 0.000 0.269 215 R C -0.357 176.037 176.300 0.157 0.000 1.037 215 R CA -1.182 54.963 56.100 0.075 0.000 0.894 215 R CB 1.288 31.635 30.300 0.077 0.000 1.238 215 R HN 0.026 nan 8.270 nan 0.000 0.459 216 K N 1.627 122.085 120.400 0.096 0.000 2.168 216 K HA 0.304 4.752 4.320 0.214 0.000 0.258 216 K C -2.280 174.330 176.600 0.017 0.000 1.010 216 K CA -1.837 54.467 56.287 0.028 0.000 0.929 216 K CB 0.353 32.853 32.500 0.000 0.000 0.998 216 K HN 0.300 nan 8.250 nan 0.000 0.479 217 P HA 0.051 nan 4.420 nan 0.000 0.272 217 P C 0.417 177.758 177.300 0.070 0.000 1.223 217 P CA 0.059 63.084 63.100 -0.125 0.000 0.784 217 P CB 0.413 31.971 31.700 -0.236 0.000 0.923 218 T N -2.256 112.390 114.554 0.152 0.000 3.105 218 T HA 0.348 4.826 4.350 0.214 0.000 0.253 218 T C 0.492 175.211 174.700 0.031 0.000 1.047 218 T CA 0.018 62.167 62.100 0.082 0.000 0.944 218 T CB -0.430 68.494 68.868 0.093 0.000 1.016 218 T HN 0.197 nan 8.240 nan 0.000 0.544 219 M N 0.732 120.342 119.600 0.017 0.000 2.644 219 M HA 0.514 5.122 4.480 0.214 0.000 0.304 219 M C -0.847 175.381 176.300 -0.120 0.000 1.215 219 M CA -1.000 54.235 55.300 -0.109 0.000 0.871 219 M CB 2.509 34.948 32.600 -0.269 0.000 1.740 219 M HN -0.250 nan 8.290 nan 0.000 0.464 220 K N 1.222 121.538 120.400 -0.139 0.000 2.285 220 K HA 0.298 4.746 4.320 0.214 0.000 0.286 220 K C -1.552 175.003 176.600 -0.075 0.000 1.072 220 K CA -0.008 56.240 56.287 -0.065 0.000 0.913 220 K CB 0.679 33.152 32.500 -0.045 0.000 1.067 220 K HN 0.435 nan 8.250 nan 0.000 0.479 221 W N 1.338 122.635 121.300 -0.006 0.000 2.436 221 W HA 0.290 5.078 4.660 0.213 0.000 0.347 221 W C 0.471 177.114 176.519 0.207 0.000 1.136 221 W CA 0.095 57.510 57.345 0.117 0.000 1.286 221 W CB 1.571 31.088 29.460 0.094 0.000 1.253 221 W HN 0.620 nan 8.180 nan 0.000 0.617 222 S N 0.267 116.396 115.700 0.716 0.000 2.611 222 S HA 0.728 5.326 4.470 0.214 0.000 0.268 222 S C -1.141 173.775 174.600 0.526 0.000 1.156 222 S CA -0.936 57.627 58.200 0.605 0.000 0.817 222 S CB 1.898 65.385 63.200 0.477 0.000 1.122 222 S HN 0.466 nan 8.310 nan 0.000 0.466 223 T N 0.440 115.135 114.554 0.234 0.000 2.933 223 T HA 0.615 5.093 4.350 0.214 0.000 0.305 223 T C -1.597 173.001 174.700 -0.170 0.000 1.092 223 T CA -0.706 61.348 62.100 -0.076 0.000 1.008 223 T CB 0.912 69.472 68.868 -0.513 0.000 1.102 223 T HN 0.669 nan 8.240 nan 0.000 0.469 224 I N 5.211 125.638 120.570 -0.239 0.000 2.361 224 I HA 0.261 4.559 4.170 0.214 0.000 0.282 224 I C 1.003 177.216 176.117 0.160 0.000 1.075 224 I CA -0.513 60.676 61.300 -0.185 0.000 1.205 224 I CB 0.952 38.658 38.000 -0.490 0.000 1.406 224 I HN 0.730 nan 8.210 nan 0.000 0.481 225 D N 6.494 126.997 120.400 0.171 0.000 2.349 225 D HA -0.021 4.748 4.640 0.214 0.000 0.215 225 D C 0.557 177.125 176.300 0.446 0.000 1.016 225 D CA 0.106 54.280 54.000 0.289 0.000 0.870 225 D CB 0.592 41.505 40.800 0.188 0.000 0.917 225 D HN 0.556 nan 8.370 nan 0.000 0.524 226 R N -0.975 119.805 120.500 0.467 0.000 2.709 226 R HA 0.340 4.808 4.340 0.214 0.000 0.270 226 R C -1.715 174.941 176.300 0.593 0.000 1.038 226 R CA -1.027 55.345 56.100 0.453 0.000 0.872 226 R CB 0.251 30.734 30.300 0.304 0.000 1.259 226 R HN 0.147 nan 8.270 nan 0.000 0.473 227 W N 0.516 121.946 121.300 0.216 0.000 0.667 227 W HA 0.219 5.017 4.660 0.229 0.000 0.318 227 W C -2.660 173.989 176.519 0.217 0.000 0.864 227 W CA -1.393 56.079 57.345 0.211 0.000 1.195 227 W CB -0.370 29.225 29.460 0.225 0.000 1.170 227 W HN 0.511 nan 8.180 nan 0.000 0.511 228 P HA -0.139 nan 4.420 nan 0.000 0.222 228 P C 1.180 178.557 177.300 0.128 0.000 1.147 228 P CA 2.331 65.467 63.100 0.060 0.000 0.790 228 P CB 0.031 31.760 31.700 0.048 0.000 0.780 229 T N -5.485 109.188 114.554 0.198 0.000 3.288 229 T HA 0.059 4.538 4.350 0.214 0.000 0.293 229 T C 0.558 175.406 174.700 0.246 0.000 1.008 229 T CA -0.556 61.652 62.100 0.180 0.000 0.929 229 T CB -1.134 67.801 68.868 0.110 0.000 1.152 229 T HN 0.107 nan 8.240 nan 0.000 0.517 230 H N 3.220 122.462 119.070 0.286 0.000 3.070 230 H HA -0.040 4.643 4.556 0.211 0.000 0.313 230 H C 1.764 177.228 175.328 0.226 0.000 0.997 230 H CA 0.843 57.069 56.048 0.295 0.000 1.438 230 H CB 0.682 30.657 29.762 0.355 0.000 1.455 230 H HN 0.555 nan 8.280 nan 0.000 0.575 231 H N 5.272 124.165 119.070 -0.294 0.000 2.390 231 H HA -0.165 4.518 4.556 0.212 0.000 0.298 231 H C 1.659 177.002 175.328 0.026 0.000 1.106 231 H CA 1.551 57.524 56.048 -0.124 0.000 1.297 231 H CB -0.223 29.436 29.762 -0.170 0.000 1.375 231 H HN 0.596 nan 8.280 nan 0.000 0.509 232 L N -0.048 120.881 121.223 -0.490 0.000 2.156 232 L HA -0.082 4.386 4.340 0.214 0.000 0.208 232 L C 2.868 179.793 176.870 0.092 0.000 1.095 232 L CA 0.669 55.418 54.840 -0.152 0.000 0.770 232 L CB -0.326 41.669 42.059 -0.107 0.000 0.914 232 L HN 0.197 nan 8.230 nan 0.000 0.439 233 L N 0.139 121.537 121.223 0.291 0.000 2.017 233 L HA -0.205 4.264 4.340 0.214 0.000 0.208 233 L C 2.410 179.323 176.870 0.072 0.000 1.073 233 L CA 1.768 56.730 54.840 0.202 0.000 0.745 233 L CB -0.382 41.929 42.059 0.419 0.000 0.894 233 L HN 0.041 nan 8.230 nan 0.000 0.432 234 I N -0.197 120.485 120.570 0.186 0.000 2.226 234 I HA -0.314 3.984 4.170 0.214 0.000 0.245 234 I C 2.585 178.781 176.117 0.131 0.000 1.100 234 I CA 1.672 63.095 61.300 0.204 0.000 1.374 234 I CB -1.417 36.670 38.000 0.145 0.000 1.057 234 I HN 0.573 nan 8.210 nan 0.000 0.413 235 Q N 0.110 119.951 119.800 0.068 0.000 2.124 235 Q HA -0.208 4.260 4.340 0.214 0.000 0.202 235 Q C 2.599 178.604 176.000 0.008 0.000 0.977 235 Q CA 2.096 57.925 55.803 0.042 0.000 0.850 235 Q CB 0.034 28.787 28.738 0.026 0.000 0.901 235 Q HN 0.509 nan 8.270 nan 0.000 0.429 236 C N -0.199 119.055 119.300 -0.076 0.000 2.432 236 C HA -0.116 4.472 4.460 0.214 0.000 0.277 236 C C 2.285 177.119 174.990 -0.261 0.000 1.249 236 C CA 0.619 59.492 59.018 -0.241 0.000 1.725 236 C CB -1.241 26.255 27.740 -0.407 0.000 2.028 236 C HN 0.581 nan 8.230 nan 0.000 0.477 237 F N 1.373 121.241 119.950 -0.136 0.000 2.095 237 F HA -0.192 4.471 4.527 0.226 0.000 0.298 237 F C 2.631 178.431 175.800 -0.001 0.000 1.104 237 F CA 1.249 59.201 58.000 -0.081 0.000 1.232 237 F CB -0.556 38.432 39.000 -0.019 0.000 0.987 237 F HN 0.179 nan 8.300 nan 0.000 0.475 238 A N 0.109 123.057 122.820 0.212 0.000 1.883 238 A HA -0.243 4.205 4.320 0.214 0.000 0.217 238 A C 1.839 179.490 177.584 0.113 0.000 1.186 238 A CA 2.230 54.344 52.037 0.128 0.000 0.624 238 A CB -0.889 18.159 19.000 0.079 0.000 0.822 238 A HN 0.296 nan 8.150 nan 0.000 0.444 239 D N -0.983 119.485 120.400 0.113 0.000 2.104 239 D HA -0.145 4.624 4.640 0.214 0.000 0.194 239 D C 1.753 178.179 176.300 0.210 0.000 0.994 239 D CA 1.619 55.701 54.000 0.137 0.000 0.830 239 D CB -0.504 40.385 40.800 0.148 0.000 0.959 239 D HN 0.586 nan 8.370 nan 0.000 0.452 240 H N -0.067 119.024 119.070 0.035 0.000 2.423 240 H HA 0.077 4.761 4.556 0.214 0.000 0.297 240 H C 2.223 177.572 175.328 0.035 0.000 1.075 240 H CA 0.436 56.504 56.048 0.032 0.000 1.342 240 H CB -0.291 29.495 29.762 0.041 0.000 1.395 240 H HN 0.189 nan 8.280 nan 0.000 0.530 241 I N -0.266 120.405 120.570 0.169 0.000 2.202 241 I HA -0.226 4.072 4.170 0.214 0.000 0.242 241 I C 2.014 178.153 176.117 0.036 0.000 1.091 241 I CA 0.854 62.199 61.300 0.075 0.000 1.368 241 I CB -0.188 37.836 38.000 0.040 0.000 1.058 241 I HN 0.160 nan 8.210 nan 0.000 0.410 242 L N 1.078 122.321 121.223 0.033 0.000 2.046 242 L HA -0.237 4.231 4.340 0.214 0.000 0.208 242 L C 2.671 179.515 176.870 -0.044 0.000 1.077 242 L CA 1.700 56.539 54.840 -0.001 0.000 0.747 242 L CB -0.685 41.379 42.059 0.008 0.000 0.896 242 L HN 0.336 nan 8.230 nan 0.000 0.432 243 K N -0.228 120.136 120.400 -0.059 0.000 2.211 243 K HA -0.214 4.234 4.320 0.214 0.000 0.203 243 K C 1.850 178.238 176.600 -0.354 0.000 1.050 243 K CA 1.479 57.658 56.287 -0.181 0.000 0.945 243 K CB -0.090 32.329 32.500 -0.136 0.000 0.732 243 K HN 0.083 nan 8.250 nan 0.000 0.451 244 E N 1.398 121.526 120.200 -0.120 0.000 2.112 244 E HA 0.033 4.511 4.350 0.214 0.000 0.190 244 E C 1.895 178.578 176.600 0.138 0.000 0.979 244 E CA 0.621 57.031 56.400 0.017 0.000 0.814 244 E CB -0.123 29.659 29.700 0.138 0.000 0.762 244 E HN 0.332 nan 8.360 nan 0.000 0.460 245 L N 0.718 122.006 121.223 0.110 0.000 2.131 245 L HA -0.179 4.290 4.340 0.214 0.000 0.210 245 L C 1.466 178.422 176.870 0.143 0.000 1.092 245 L CA 1.133 56.063 54.840 0.150 0.000 0.759 245 L CB -0.268 41.779 42.059 -0.019 0.000 0.903 245 L HN 0.116 nan 8.230 nan 0.000 0.435 246 D N -1.283 119.094 120.400 -0.038 0.000 2.264 246 D HA -0.142 4.626 4.640 0.214 0.000 0.208 246 D C 1.953 178.244 176.300 -0.015 0.000 0.966 246 D CA 0.950 54.904 54.000 -0.077 0.000 0.864 246 D CB -0.064 40.620 40.800 -0.192 0.000 0.933 246 D HN 0.365 nan 8.370 nan 0.000 0.499 247 H N -1.000 118.131 119.070 0.101 0.000 2.548 247 H HA 0.086 4.770 4.556 0.213 0.000 0.268 247 H C 0.433 175.749 175.328 -0.021 0.000 0.975 247 H CA -0.017 56.034 56.048 0.005 0.000 1.195 247 H CB -0.242 29.474 29.762 -0.078 0.000 1.397 247 H HN 0.121 nan 8.280 nan 0.000 0.572 248 F N 1.346 121.341 119.950 0.076 0.000 2.406 248 F HA 0.240 4.895 4.527 0.213 0.000 0.327 248 F C -1.523 174.293 175.800 0.027 0.000 1.153 248 F CA -2.337 55.687 58.000 0.039 0.000 1.218 248 F CB 0.147 39.155 39.000 0.013 0.000 1.215 248 F HN -0.126 nan 8.300 nan 0.000 0.570 249 P HA 0.020 nan 4.420 nan 0.000 0.268 249 P C 0.389 177.760 177.300 0.118 0.000 1.204 249 P CA 0.022 63.196 63.100 0.124 0.000 0.768 249 P CB 0.490 32.248 31.700 0.097 0.000 0.842 250 L N 3.170 124.440 121.223 0.078 0.000 2.051 250 L HA -0.250 4.218 4.340 0.214 0.000 0.214 250 L C 2.229 179.122 176.870 0.039 0.000 1.076 250 L CA 1.897 56.769 54.840 0.054 0.000 0.758 250 L CB -1.429 40.653 42.059 0.037 0.000 0.890 250 L HN 0.514 nan 8.230 nan 0.000 0.433 251 E N 0.372 120.595 120.200 0.038 0.000 2.472 251 E HA -0.173 4.305 4.350 0.214 0.000 0.200 251 E C 1.718 178.331 176.600 0.022 0.000 1.046 251 E CA 1.589 58.005 56.400 0.026 0.000 0.871 251 E CB -0.312 29.403 29.700 0.024 0.000 0.806 251 E HN 0.563 nan 8.360 nan 0.000 0.533 252 K N 1.599 122.021 120.400 0.037 0.000 2.402 252 K HA 0.208 4.657 4.320 0.214 0.000 0.204 252 K C 1.883 178.453 176.600 -0.050 0.000 1.056 252 K CA 0.276 56.575 56.287 0.019 0.000 1.069 252 K CB -0.428 32.119 32.500 0.079 0.000 0.888 252 K HN 0.085 nan 8.250 nan 0.000 0.546 253 R N 0.762 121.238 120.500 -0.040 0.000 2.112 253 R HA -0.136 4.333 4.340 0.214 0.000 0.242 253 R C 1.835 178.047 176.300 -0.146 0.000 1.137 253 R CA 2.359 58.391 56.100 -0.115 0.000 0.944 253 R CB -0.365 29.909 30.300 -0.044 0.000 0.857 253 R HN 0.418 nan 8.270 nan 0.000 0.435 254 S N 0.224 115.875 115.700 -0.082 0.000 2.447 254 S HA -0.128 4.470 4.470 0.214 0.000 0.233 254 S C 1.507 176.059 174.600 -0.080 0.000 1.006 254 S CA 1.283 59.442 58.200 -0.068 0.000 0.957 254 S CB -0.068 63.110 63.200 -0.036 0.000 0.773 254 S HN 0.409 nan 8.310 nan 0.000 0.507 255 E N 1.537 121.683 120.200 -0.089 0.000 2.371 255 E HA 0.028 4.507 4.350 0.214 0.000 0.194 255 E C 0.168 176.692 176.600 -0.126 0.000 1.012 255 E CA 0.056 56.407 56.400 -0.081 0.000 0.860 255 E CB -0.124 29.545 29.700 -0.052 0.000 0.811 255 E HN 0.133 nan 8.360 nan 0.000 0.502 256 V N 2.178 121.955 119.914 -0.228 0.000 2.694 256 V HA 0.035 4.283 4.120 0.214 0.000 0.306 256 V C 0.456 176.429 176.094 -0.203 0.000 1.054 256 V CA 0.257 62.355 62.300 -0.335 0.000 1.161 256 V CB 0.678 32.075 31.823 -0.711 0.000 0.916 256 V HN 0.234 nan 8.190 nan 0.000 0.490 257 V N 4.371 124.195 119.914 -0.149 0.000 2.513 257 V HA 0.655 4.903 4.120 0.214 0.000 0.299 257 V C -0.377 175.662 176.094 -0.093 0.000 1.035 257 V CA -0.793 61.456 62.300 -0.085 0.000 0.889 257 V CB 1.598 33.389 31.823 -0.053 0.000 0.988 257 V HN 0.613 nan 8.190 nan 0.000 0.440 258 I N 5.174 125.702 120.570 -0.071 0.000 2.331 258 I HA 0.406 4.704 4.170 0.214 0.000 0.292 258 I C -0.348 175.691 176.117 -0.131 0.000 0.998 258 I CA -0.330 60.871 61.300 -0.165 0.000 1.267 258 I CB 1.464 39.294 38.000 -0.283 0.000 1.386 258 I HN 0.464 nan 8.210 nan 0.000 0.476 259 L N 7.064 128.175 121.223 -0.188 0.000 2.295 259 L HA 0.431 4.899 4.340 0.214 0.000 0.281 259 L C -0.712 176.037 176.870 -0.202 0.000 1.018 259 L CA -0.494 54.281 54.840 -0.107 0.000 0.841 259 L CB 0.618 42.635 42.059 -0.070 0.000 1.218 259 L HN 0.421 nan 8.230 nan 0.000 0.424 260 F N 1.592 121.477 119.950 -0.107 0.000 2.456 260 F HA 0.217 4.884 4.527 0.235 0.000 0.358 260 F C 0.904 176.561 175.800 -0.239 0.000 1.095 260 F CA 0.397 58.279 58.000 -0.197 0.000 1.216 260 F CB 1.421 40.258 39.000 -0.271 0.000 1.125 260 F HN 0.318 nan 8.300 nan 0.000 0.549 261 S N 2.522 118.193 115.700 -0.048 0.000 2.532 261 S HA 0.885 5.483 4.470 0.214 0.000 0.299 261 S C -0.881 173.704 174.600 -0.025 0.000 1.105 261 S CA -0.442 57.711 58.200 -0.078 0.000 1.018 261 S CB 0.945 64.143 63.200 -0.003 0.000 1.021 261 S HN 0.833 nan 8.310 nan 0.000 0.483 262 A N 3.369 126.175 122.820 -0.024 0.000 2.498 262 A HA 0.612 5.060 4.320 0.214 0.000 0.298 262 A C -0.749 177.138 177.584 0.506 0.000 1.075 262 A CA -0.659 51.517 52.037 0.232 0.000 0.714 262 A CB 0.809 19.903 19.000 0.157 0.000 1.299 262 A HN 0.938 nan 8.150 nan 0.000 0.407 263 H N 1.293 120.655 119.070 0.487 0.000 3.034 263 H HA 0.167 4.847 4.556 0.207 0.000 0.324 263 H C 0.769 176.478 175.328 0.634 0.000 1.015 263 H CA 1.585 57.901 56.048 0.447 0.000 1.429 263 H CB 0.919 30.876 29.762 0.325 0.000 1.429 263 H HN 0.694 nan 8.280 nan 0.000 0.585 264 S N 3.505 119.612 115.700 0.678 0.000 2.634 264 S HA 0.479 5.077 4.470 0.214 0.000 0.261 264 S C -0.147 174.842 174.600 0.648 0.000 1.271 264 S CA -0.721 57.892 58.200 0.687 0.000 0.985 264 S CB 0.435 63.996 63.200 0.602 0.000 0.968 264 S HN 0.577 nan 8.310 nan 0.000 0.568 265 L N 1.768 123.155 121.223 0.275 0.000 2.388 265 L HA 0.498 4.966 4.340 0.214 0.000 0.264 265 L C -2.541 174.045 176.870 -0.473 0.000 0.998 265 L CA -2.493 52.262 54.840 -0.141 0.000 0.817 265 L CB 2.332 44.280 42.059 -0.185 0.000 1.338 265 L HN 0.476 nan 8.230 nan 0.000 0.414 266 P HA 0.133 nan 4.420 nan 0.000 0.271 266 P C 0.503 177.521 177.300 -0.470 0.000 1.218 266 P CA -0.395 62.029 63.100 -1.128 0.000 0.780 266 P CB 0.518 31.605 31.700 -1.022 0.000 0.901 267 M N 1.555 120.983 119.600 -0.287 0.000 2.267 267 M HA -0.127 4.481 4.480 0.214 0.000 0.263 267 M C 1.808 178.019 176.300 -0.148 0.000 1.063 267 M CA 1.846 57.051 55.300 -0.159 0.000 1.090 267 M CB -1.843 30.711 32.600 -0.077 0.000 1.392 267 M HN 0.411 nan 8.290 nan 0.000 0.422 268 S N -0.473 115.124 115.700 -0.171 0.000 2.399 268 S HA -0.081 4.517 4.470 0.214 0.000 0.231 268 S C 1.975 176.498 174.600 -0.129 0.000 1.022 268 S CA 1.370 59.492 58.200 -0.129 0.000 0.983 268 S CB -0.967 62.156 63.200 -0.128 0.000 0.803 268 S HN 0.297 nan 8.310 nan 0.000 0.480 269 V N 1.399 121.206 119.914 -0.179 0.000 2.407 269 V HA -0.053 4.195 4.120 0.214 0.000 0.245 269 V C 2.645 178.673 176.094 -0.110 0.000 1.041 269 V CA 1.244 63.453 62.300 -0.152 0.000 1.040 269 V CB -0.657 31.040 31.823 -0.210 0.000 0.671 269 V HN 0.429 nan 8.190 nan 0.000 0.455 270 V N 0.895 120.735 119.914 -0.125 0.000 2.287 270 V HA -0.246 4.003 4.120 0.214 0.000 0.248 270 V C 2.247 178.307 176.094 -0.056 0.000 1.053 270 V CA 2.149 64.397 62.300 -0.086 0.000 1.027 270 V CB -0.854 30.901 31.823 -0.114 0.000 0.646 270 V HN 0.570 nan 8.190 nan 0.000 0.447 271 N N 0.575 119.237 118.700 -0.062 0.000 2.453 271 N HA -0.153 4.716 4.740 0.214 0.000 0.183 271 N C 1.848 177.339 175.510 -0.031 0.000 1.041 271 N CA 1.207 54.232 53.050 -0.042 0.000 0.900 271 N CB -0.383 38.079 38.487 -0.043 0.000 0.961 271 N HN 0.701 nan 8.380 nan 0.000 0.443 272 R N -0.513 119.966 120.500 -0.035 0.000 2.240 272 R HA 0.143 4.611 4.340 0.214 0.000 0.203 272 R C 0.911 177.207 176.300 -0.007 0.000 1.011 272 R CA 1.228 57.315 56.100 -0.022 0.000 1.007 272 R CB 0.149 30.433 30.300 -0.027 0.000 0.911 272 R HN 0.022 nan 8.270 nan 0.000 0.468 273 G N 0.603 109.401 108.800 -0.003 0.000 2.173 273 G HA2 -0.200 3.888 3.960 0.214 0.000 0.142 273 G HA3 -0.200 3.888 3.960 0.214 0.000 0.142 273 G C -0.757 174.166 174.900 0.037 0.000 1.019 273 G CA -0.128 44.981 45.100 0.014 0.000 0.699 273 G HN 0.405 nan 8.290 nan 0.000 0.495 274 D N 0.964 121.385 120.400 0.035 0.000 2.531 274 D HA 0.142 4.910 4.640 0.214 0.000 0.239 274 D C -0.554 175.820 176.300 0.123 0.000 1.144 274 D CA -0.483 53.563 54.000 0.077 0.000 0.869 274 D CB 1.336 42.155 40.800 0.032 0.000 1.160 274 D HN 0.135 nan 8.370 nan 0.000 0.484 275 P HA -0.112 nan 4.420 nan 0.000 0.223 275 P C 1.029 178.466 177.300 0.227 0.000 1.151 275 P CA 0.529 63.742 63.100 0.188 0.000 0.787 275 P CB 0.006 31.837 31.700 0.218 0.000 0.788 276 Y N 1.984 122.351 120.300 0.110 0.000 2.014 276 Y HA -0.230 4.475 4.550 0.258 0.000 0.272 276 Y C -0.740 175.244 175.900 0.140 0.000 1.164 276 Y CA 2.517 60.683 58.100 0.109 0.000 1.114 276 Y CB -1.934 36.562 38.460 0.060 0.000 0.961 276 Y HN 0.067 nan 8.280 nan 0.000 0.489 277 P HA -0.238 nan 4.420 nan 0.000 0.215 277 P C 1.575 178.926 177.300 0.086 0.000 1.157 277 P CA 2.359 65.482 63.100 0.037 0.000 0.874 277 P CB -0.229 31.442 31.700 -0.048 0.000 0.790 278 Q N 0.253 120.091 119.800 0.063 0.000 2.079 278 Q HA -0.207 4.261 4.340 0.214 0.000 0.200 278 Q C 1.929 177.947 176.000 0.030 0.000 0.974 278 Q CA 1.762 57.598 55.803 0.054 0.000 0.840 278 Q CB -0.387 28.382 28.738 0.052 0.000 0.898 278 Q HN 0.372 nan 8.270 nan 0.000 0.430 279 E N -0.474 119.741 120.200 0.025 0.000 2.072 279 E HA -0.107 4.371 4.350 0.214 0.000 0.191 279 E C 2.168 178.734 176.600 -0.056 0.000 0.985 279 E CA 1.162 57.568 56.400 0.009 0.000 0.801 279 E CB 0.117 29.851 29.700 0.057 0.000 0.750 279 E HN 0.149 nan 8.360 nan 0.000 0.452 280 V N 1.245 121.081 119.914 -0.129 0.000 2.343 280 V HA -0.253 3.995 4.120 0.214 0.000 0.247 280 V C 2.282 178.275 176.094 -0.169 0.000 1.051 280 V CA 1.827 64.010 62.300 -0.195 0.000 1.036 280 V CB -0.419 31.233 31.823 -0.286 0.000 0.654 280 V HN 0.195 nan 8.190 nan 0.000 0.451 281 S N 0.095 115.753 115.700 -0.071 0.000 2.382 281 S HA -0.175 4.423 4.470 0.214 0.000 0.228 281 S C 2.195 176.726 174.600 -0.115 0.000 1.027 281 S CA 1.384 59.541 58.200 -0.072 0.000 0.991 281 S CB -0.443 62.779 63.200 0.036 0.000 0.823 281 S HN 0.668 nan 8.310 nan 0.000 0.469 282 A N 1.287 124.061 122.820 -0.076 0.000 1.898 282 A HA -0.094 4.354 4.320 0.214 0.000 0.216 282 A C 2.327 179.844 177.584 -0.110 0.000 1.181 282 A CA 1.957 53.956 52.037 -0.063 0.000 0.620 282 A CB -1.291 17.700 19.000 -0.015 0.000 0.819 282 A HN 0.472 nan 8.150 nan 0.000 0.442 283 T N -0.190 114.281 114.554 -0.138 0.000 2.684 283 T HA -0.140 4.338 4.350 0.214 0.000 0.267 283 T C 1.891 176.390 174.700 -0.334 0.000 1.036 283 T CA 1.630 63.632 62.100 -0.163 0.000 1.148 283 T CB -0.546 68.226 68.868 -0.161 0.000 0.863 283 T HN 0.142 nan 8.240 nan 0.000 0.436 284 V N 1.402 121.001 119.914 -0.525 0.000 2.282 284 V HA -0.242 4.006 4.120 0.214 0.000 0.249 284 V C 2.699 178.351 176.094 -0.737 0.000 1.057 284 V CA 1.982 63.702 62.300 -0.967 0.000 1.032 284 V CB -0.712 30.487 31.823 -1.040 0.000 0.645 284 V HN 0.369 nan 8.190 nan 0.000 0.447 285 Q N 0.024 119.575 119.800 -0.415 0.000 2.096 285 Q HA -0.191 4.277 4.340 0.214 0.000 0.204 285 Q C 2.252 178.131 176.000 -0.202 0.000 0.982 285 Q CA 1.742 57.404 55.803 -0.235 0.000 0.850 285 Q CB -0.250 28.444 28.738 -0.073 0.000 0.901 285 Q HN 0.461 nan 8.270 nan 0.000 0.422 286 K N -0.658 119.644 120.400 -0.165 0.000 2.057 286 K HA -0.093 4.355 4.320 0.214 0.000 0.207 286 K C 2.039 178.564 176.600 -0.125 0.000 1.049 286 K CA 1.386 57.614 56.287 -0.099 0.000 0.931 286 K CB -0.355 32.125 32.500 -0.034 0.000 0.714 286 K HN 0.156 nan 8.250 nan 0.000 0.440 287 V N 1.549 121.358 119.914 -0.175 0.000 2.307 287 V HA -0.240 4.008 4.120 0.214 0.000 0.245 287 V C 2.425 178.415 176.094 -0.172 0.000 1.045 287 V CA 1.404 63.634 62.300 -0.116 0.000 1.024 287 V CB -0.345 31.419 31.823 -0.098 0.000 0.651 287 V HN 0.273 nan 8.190 nan 0.000 0.449 288 M N -0.559 118.848 119.600 -0.321 0.000 2.175 288 M HA -0.127 4.481 4.480 0.214 0.000 0.264 288 M C 2.115 177.985 176.300 -0.718 0.000 1.063 288 M CA 1.440 56.485 55.300 -0.424 0.000 1.119 288 M CB -1.177 31.132 32.600 -0.485 0.000 1.377 288 M HN 0.446 nan 8.290 nan 0.000 0.415 289 E N -0.364 119.498 120.200 -0.563 0.000 2.072 289 E HA -0.195 4.283 4.350 0.214 0.000 0.191 289 E C 2.179 178.611 176.600 -0.281 0.000 0.985 289 E CA 0.898 57.008 56.400 -0.482 0.000 0.801 289 E CB -0.116 29.495 29.700 -0.147 0.000 0.750 289 E HN 0.399 nan 8.360 nan 0.000 0.452 290 R N 0.710 121.102 120.500 -0.179 0.000 2.115 290 R HA -0.066 4.402 4.340 0.214 0.000 0.230 290 R C 1.940 178.186 176.300 -0.090 0.000 1.111 290 R CA 0.772 56.819 56.100 -0.088 0.000 0.976 290 R CB -0.003 30.277 30.300 -0.033 0.000 0.870 290 R HN 0.147 nan 8.270 nan 0.000 0.445 291 L N 0.847 121.988 121.223 -0.136 0.000 2.599 291 L HA 0.076 4.544 4.340 0.214 0.000 0.230 291 L C -0.019 176.790 176.870 -0.103 0.000 1.141 291 L CA 0.451 55.236 54.840 -0.092 0.000 0.877 291 L CB -0.149 41.867 42.059 -0.071 0.000 1.009 291 L HN 0.273 nan 8.230 nan 0.000 0.447 292 E N -1.123 118.973 120.200 -0.172 0.000 2.476 292 E HA -0.293 4.186 4.350 0.214 0.000 0.251 292 E C -0.678 175.954 176.600 0.054 0.000 1.130 292 E CA 0.323 56.683 56.400 -0.066 0.000 0.736 292 E CB -1.712 28.002 29.700 0.023 0.000 1.298 292 E HN 0.451 nan 8.360 nan 0.000 0.400 293 Y N -3.473 116.864 120.300 0.061 0.000 3.225 293 Y HA -0.385 4.287 4.550 0.204 0.000 0.211 293 Y C 2.080 178.019 175.900 0.064 0.000 1.223 293 Y CA 0.587 58.741 58.100 0.090 0.000 1.284 293 Y CB -2.812 35.703 38.460 0.091 0.000 1.367 293 Y HN 0.661 nan 8.280 nan 0.000 0.566 294 C N -2.639 116.724 119.300 0.106 0.000 2.422 294 C HA 0.028 4.616 4.460 0.214 0.000 0.279 294 C C 1.051 176.076 174.990 0.059 0.000 1.305 294 C CA 0.812 59.870 59.018 0.066 0.000 1.757 294 C CB -0.811 26.942 27.740 0.021 0.000 1.962 294 C HN 0.646 nan 8.230 nan 0.000 0.499 295 N N 0.324 119.073 118.700 0.081 0.000 2.284 295 N HA 0.627 5.496 4.740 0.214 0.000 0.289 295 N C -2.931 172.662 175.510 0.139 0.000 1.179 295 N CA -1.050 52.034 53.050 0.057 0.000 0.774 295 N CB 1.631 40.107 38.487 -0.018 0.000 1.548 295 N HN 0.176 nan 8.380 nan 0.000 0.473 296 P HA 0.191 nan 4.420 nan 0.000 0.274 296 P C -1.519 175.863 177.300 0.138 0.000 1.237 296 P CA 0.029 63.175 63.100 0.076 0.000 0.793 296 P CB 0.637 32.329 31.700 -0.014 0.000 0.977 297 Y N -1.351 118.998 120.300 0.083 0.000 2.728 297 Y HA 0.862 5.525 4.550 0.188 0.000 0.330 297 Y C -1.077 174.883 175.900 0.100 0.000 1.234 297 Y CA -1.453 56.712 58.100 0.108 0.000 1.070 297 Y CB 1.183 39.822 38.460 0.298 0.000 1.300 297 Y HN 0.333 nan 8.280 nan 0.000 0.467 298 R N 1.198 121.911 120.500 0.354 0.000 2.594 298 R HA 0.555 5.023 4.340 0.214 0.000 0.265 298 R C -2.542 173.941 176.300 0.304 0.000 1.070 298 R CA -0.770 55.452 56.100 0.204 0.000 0.909 298 R CB 1.807 32.134 30.300 0.046 0.000 1.243 298 R HN 0.935 nan 8.270 nan 0.000 0.455 299 L N 5.263 126.595 121.223 0.181 0.000 2.257 299 L HA 0.708 5.176 4.340 0.214 0.000 0.290 299 L C -0.839 175.865 176.870 -0.275 0.000 1.044 299 L CA -0.438 54.364 54.840 -0.064 0.000 0.810 299 L CB 1.156 43.118 42.059 -0.161 0.000 1.193 299 L HN 0.495 nan 8.230 nan 0.000 0.425 300 V N 1.746 121.419 119.914 -0.402 0.000 3.158 300 V HA 0.777 5.025 4.120 0.214 0.000 0.315 300 V C -1.297 174.413 176.094 -0.640 0.000 1.148 300 V CA -0.872 61.203 62.300 -0.375 0.000 1.042 300 V CB 1.663 33.432 31.823 -0.089 0.000 1.101 300 V HN 0.782 nan 8.190 nan 0.000 0.448 301 W N 0.633 121.987 121.300 0.090 0.000 2.785 301 W HA 0.786 5.440 4.660 -0.011 0.000 0.333 301 W C -0.163 176.398 176.519 0.069 0.000 1.062 301 W CA -0.415 57.002 57.345 0.121 0.000 1.233 301 W CB 1.514 31.080 29.460 0.176 0.000 1.413 301 W HN 0.922 nan 8.180 nan 0.000 0.489 302 Q N -0.169 119.786 119.800 0.257 0.000 2.486 302 Q HA 0.736 5.204 4.340 0.214 0.000 0.274 302 Q C 0.258 176.212 176.000 -0.077 0.000 1.076 302 Q CA -0.649 55.224 55.803 0.116 0.000 0.872 302 Q CB 1.606 30.435 28.738 0.151 0.000 1.383 302 Q HN 0.493 nan 8.270 nan 0.000 0.478 303 S N -1.564 114.039 115.700 -0.162 0.000 3.228 303 S HA -0.198 4.400 4.470 0.214 0.000 0.282 303 S C 0.020 174.302 174.600 -0.530 0.000 1.286 303 S CA 1.389 59.362 58.200 -0.378 0.000 1.066 303 S CB -1.663 61.046 63.200 -0.818 0.000 1.277 303 S HN 0.708 nan 8.310 nan 0.000 0.661 304 K N 1.783 121.822 120.400 -0.602 0.000 2.436 304 K HA 0.355 4.803 4.320 0.214 0.000 0.275 304 K C 0.113 176.169 176.600 -0.906 0.000 0.999 304 K CA 0.384 55.889 56.287 -1.303 0.000 0.980 304 K CB 0.523 32.434 32.500 -0.982 0.000 0.919 304 K HN 0.343 nan 8.250 nan 0.000 0.484 305 V N -0.268 119.043 119.914 -1.005 0.000 2.971 305 V HA 0.856 5.104 4.120 0.214 0.000 0.309 305 V C -0.096 175.918 176.094 -0.133 0.000 1.130 305 V CA -0.088 62.007 62.300 -0.342 0.000 0.964 305 V CB 0.890 32.654 31.823 -0.099 0.000 1.029 305 V HN 1.166 nan 8.190 nan 0.000 0.427 306 G N 3.374 112.158 108.800 -0.027 0.000 2.712 306 G HA2 0.001 4.089 3.960 0.214 0.000 0.683 306 G HA3 0.001 4.089 3.960 0.214 0.000 0.683 306 G C -1.679 173.261 174.900 0.065 0.000 1.320 306 G CA -0.039 45.108 45.100 0.079 0.000 0.847 306 G HN 1.038 nan 8.290 nan 0.000 0.553 307 P HA 0.190 nan 4.420 nan 0.000 0.251 307 P C 0.741 178.119 177.300 0.130 0.000 1.223 307 P CA 0.293 63.442 63.100 0.082 0.000 0.796 307 P CB 0.198 31.934 31.700 0.060 0.000 1.068 308 M N 0.881 120.612 119.600 0.217 0.000 2.226 308 M HA 0.301 4.909 4.480 0.214 0.000 0.324 308 M C -2.298 174.214 176.300 0.352 0.000 1.112 308 M CA -2.599 52.842 55.300 0.235 0.000 1.176 308 M CB -0.874 31.849 32.600 0.204 0.000 1.430 308 M HN -0.248 nan 8.290 nan 0.000 0.462 309 P HA 0.128 nan 4.420 nan 0.000 0.276 309 P C -1.307 176.151 177.300 0.263 0.000 1.243 309 P CA 0.161 63.388 63.100 0.212 0.000 0.768 309 P CB 0.374 32.126 31.700 0.087 0.000 0.856 310 W N 2.615 123.908 121.300 -0.012 0.000 2.820 310 W HA 0.470 5.252 4.660 0.203 0.000 0.350 310 W C -0.516 175.966 176.519 -0.063 0.000 1.116 310 W CA -0.795 56.533 57.345 -0.027 0.000 1.146 310 W CB 0.539 30.000 29.460 0.002 0.000 1.433 310 W HN 0.135 nan 8.180 nan 0.000 0.561 311 L N 2.566 123.849 121.223 0.099 0.000 2.410 311 L HA 0.586 5.054 4.340 0.214 0.000 0.273 311 L C 0.252 177.088 176.870 -0.057 0.000 1.144 311 L CA 0.709 55.469 54.840 -0.134 0.000 0.863 311 L CB -0.487 41.268 42.059 -0.507 0.000 1.140 311 L HN 0.449 nan 8.230 nan 0.000 0.463 312 G N 4.978 113.810 108.800 0.052 0.000 2.887 312 G HA2 0.658 4.746 3.960 0.214 0.000 0.277 312 G HA3 0.658 4.746 3.960 0.214 0.000 0.277 312 G C -2.813 172.312 174.900 0.374 0.000 1.346 312 G CA -1.093 44.147 45.100 0.233 0.000 1.058 312 G HN 0.609 nan 8.290 nan 0.000 0.535 313 P HA 0.132 nan 4.420 nan 0.000 0.272 313 P C -0.758 176.687 177.300 0.243 0.000 1.223 313 P CA -0.016 63.214 63.100 0.218 0.000 0.784 313 P CB 0.901 32.679 31.700 0.131 0.000 0.923 314 Q N 0.162 120.034 119.800 0.121 0.000 2.293 314 Q HA 0.126 4.594 4.340 0.214 0.000 0.251 314 Q C 1.359 177.345 176.000 -0.024 0.000 0.930 314 Q CA -0.114 55.729 55.803 0.067 0.000 0.893 314 Q CB 0.449 29.180 28.738 -0.011 0.000 1.215 314 Q HN 0.418 nan 8.270 nan 0.000 0.425 315 T N 1.659 116.182 114.554 -0.052 0.000 2.684 315 T HA -0.205 4.273 4.350 0.214 0.000 0.267 315 T C 1.263 175.749 174.700 -0.357 0.000 1.036 315 T CA 1.837 63.849 62.100 -0.147 0.000 1.148 315 T CB -0.244 68.582 68.868 -0.071 0.000 0.863 315 T HN 0.794 nan 8.240 nan 0.000 0.436 316 D N 1.829 121.855 120.400 -0.624 0.000 2.097 316 D HA -0.163 4.605 4.640 0.214 0.000 0.195 316 D C 1.845 177.939 176.300 -0.344 0.000 0.989 316 D CA 1.311 54.849 54.000 -0.770 0.000 0.827 316 D CB -0.704 39.583 40.800 -0.856 0.000 0.966 316 D HN 0.454 nan 8.370 nan 0.000 0.456 317 E N 0.285 120.357 120.200 -0.215 0.000 2.153 317 E HA -0.097 4.381 4.350 0.214 0.000 0.194 317 E C 2.210 178.751 176.600 -0.098 0.000 0.988 317 E CA 1.137 57.465 56.400 -0.121 0.000 0.811 317 E CB -0.052 29.606 29.700 -0.070 0.000 0.746 317 E HN 0.250 nan 8.360 nan 0.000 0.466 318 S N 0.886 116.525 115.700 -0.102 0.000 2.368 318 S HA -0.088 4.510 4.470 0.214 0.000 0.224 318 S C 2.049 176.601 174.600 -0.079 0.000 1.029 318 S CA 0.643 58.801 58.200 -0.070 0.000 0.988 318 S CB -0.107 63.060 63.200 -0.056 0.000 0.838 318 S HN 0.193 nan 8.310 nan 0.000 0.462 319 I N 1.576 122.076 120.570 -0.117 0.000 2.179 319 I HA -0.237 4.061 4.170 0.214 0.000 0.242 319 I C 2.552 178.625 176.117 -0.073 0.000 1.088 319 I CA 1.332 62.575 61.300 -0.095 0.000 1.357 319 I CB -0.279 37.643 38.000 -0.129 0.000 1.051 319 I HN 0.251 nan 8.210 nan 0.000 0.409 320 K N 1.109 121.456 120.400 -0.088 0.000 2.057 320 K HA -0.153 4.295 4.320 0.214 0.000 0.207 320 K C 2.128 178.701 176.600 -0.045 0.000 1.049 320 K CA 1.646 57.896 56.287 -0.062 0.000 0.931 320 K CB -0.398 32.061 32.500 -0.067 0.000 0.714 320 K HN 0.363 nan 8.250 nan 0.000 0.440 321 G N 1.451 110.223 108.800 -0.046 0.000 2.418 321 G HA2 -0.230 3.859 3.960 0.214 0.000 0.217 321 G HA3 -0.230 3.859 3.960 0.214 0.000 0.217 321 G C 1.510 176.393 174.900 -0.028 0.000 1.158 321 G CA 0.814 45.894 45.100 -0.033 0.000 0.771 321 G HN 0.222 nan 8.290 nan 0.000 0.545 322 L N -0.007 121.197 121.223 -0.031 0.000 2.012 322 L HA -0.149 4.319 4.340 0.214 0.000 0.210 322 L C 3.108 179.966 176.870 -0.021 0.000 1.073 322 L CA 1.033 55.858 54.840 -0.026 0.000 0.748 322 L CB -0.586 41.457 42.059 -0.027 0.000 0.891 322 L HN 0.262 nan 8.230 nan 0.000 0.431 323 C N -0.009 119.279 119.300 -0.021 0.000 2.413 323 C HA -0.156 4.433 4.460 0.214 0.000 0.276 323 C C 2.591 177.572 174.990 -0.014 0.000 1.248 323 C CA 0.745 59.754 59.018 -0.014 0.000 1.742 323 C CB -0.846 26.885 27.740 -0.015 0.000 2.017 323 C HN 0.511 nan 8.230 nan 0.000 0.481 324 E N -0.002 120.188 120.200 -0.017 0.000 2.265 324 E HA -0.143 4.335 4.350 0.214 0.000 0.196 324 E C 1.666 178.258 176.600 -0.014 0.000 0.996 324 E CA 0.717 57.108 56.400 -0.015 0.000 0.832 324 E CB -0.138 29.552 29.700 -0.017 0.000 0.756 324 E HN 0.643 nan 8.360 nan 0.000 0.491 325 R N -0.561 119.929 120.500 -0.015 0.000 2.466 325 R HA 0.142 4.610 4.340 0.214 0.000 0.279 325 R C 0.846 177.138 176.300 -0.014 0.000 0.976 325 R CA 0.396 56.487 56.100 -0.015 0.000 1.081 325 R CB 0.877 31.167 30.300 -0.017 0.000 1.215 325 R HN 0.205 nan 8.270 nan 0.000 0.546 326 G N 1.418 110.211 108.800 -0.012 0.000 2.176 326 G HA2 -0.255 3.833 3.960 0.214 0.000 0.253 326 G HA3 -0.255 3.833 3.960 0.214 0.000 0.253 326 G C -0.025 174.869 174.900 -0.010 0.000 0.979 326 G CA -0.333 44.761 45.100 -0.010 0.000 0.641 326 G HN 0.125 nan 8.290 nan 0.000 0.530 327 R N 0.671 121.163 120.500 -0.013 0.000 2.565 327 R HA 0.433 4.901 4.340 0.214 0.000 0.286 327 R C 0.653 176.950 176.300 -0.005 0.000 1.256 327 R CA -0.450 55.642 56.100 -0.014 0.000 1.238 327 R CB 0.406 30.693 30.300 -0.022 0.000 1.153 327 R HN 0.419 nan 8.270 nan 0.000 0.553 328 K N 1.007 121.411 120.400 0.005 0.000 2.437 328 K HA 0.169 4.617 4.320 0.214 0.000 0.205 328 K C -0.458 176.174 176.600 0.053 0.000 1.026 328 K CA -0.010 56.289 56.287 0.021 0.000 1.153 328 K CB 0.328 32.839 32.500 0.018 0.000 0.863 328 K HN 0.277 nan 8.250 nan 0.000 0.502 329 N N 1.378 120.109 118.700 0.053 0.000 2.573 329 N HA 0.335 5.203 4.740 0.214 0.000 0.262 329 N C -1.348 174.202 175.510 0.066 0.000 1.029 329 N CA -0.308 52.815 53.050 0.120 0.000 0.882 329 N CB 1.292 39.815 38.487 0.061 0.000 1.204 329 N HN -0.014 nan 8.380 nan 0.000 0.519 330 I N 1.460 122.131 120.570 0.169 0.000 2.474 330 I HA 0.422 4.720 4.170 0.214 0.000 0.294 330 I C -1.072 175.188 176.117 0.238 0.000 1.005 330 I CA -1.139 60.224 61.300 0.103 0.000 1.113 330 I CB 1.895 39.927 38.000 0.054 0.000 1.289 330 I HN 0.207 nan 8.210 nan 0.000 0.436 331 L N 7.358 128.644 121.223 0.105 0.000 2.316 331 L HA 0.524 4.992 4.340 0.214 0.000 0.280 331 L C -1.021 175.835 176.870 -0.023 0.000 1.006 331 L CA -0.199 54.726 54.840 0.142 0.000 0.836 331 L CB 1.049 43.137 42.059 0.048 0.000 1.221 331 L HN 0.438 nan 8.230 nan 0.000 0.418 332 L N 5.881 127.104 121.223 -0.000 0.000 2.305 332 L HA 0.529 4.997 4.340 0.214 0.000 0.281 332 L C -0.587 176.229 176.870 -0.090 0.000 1.085 332 L CA -0.720 54.089 54.840 -0.052 0.000 0.813 332 L CB 1.452 43.512 42.059 0.001 0.000 1.157 332 L HN 0.345 nan 8.230 nan 0.000 0.436 333 V N 4.332 124.141 119.914 -0.175 0.000 2.357 333 V HA 0.255 4.503 4.120 0.214 0.000 0.281 333 V C -2.311 173.736 176.094 -0.079 0.000 1.015 333 V CA -1.652 60.544 62.300 -0.173 0.000 0.827 333 V CB 1.494 33.055 31.823 -0.437 0.000 1.018 333 V HN 0.597 nan 8.190 nan 0.000 0.432 334 P HA 0.180 nan 4.420 nan 0.000 0.265 334 P C 0.344 177.655 177.300 0.019 0.000 1.222 334 P CA 0.267 63.417 63.100 0.084 0.000 0.767 334 P CB 0.784 32.588 31.700 0.173 0.000 0.801 335 I N 3.516 124.054 120.570 -0.054 0.000 4.082 335 I HA 0.255 4.553 4.170 0.214 0.000 0.337 335 I C 1.109 177.166 176.117 -0.100 0.000 1.352 335 I CA 0.300 61.403 61.300 -0.329 0.000 1.097 335 I CB 0.137 37.960 38.000 -0.295 0.000 1.048 335 I HN 0.265 nan 8.210 nan 0.000 0.393 336 A N -0.444 122.465 122.820 0.149 0.000 2.564 336 A HA 0.454 4.902 4.320 0.214 0.000 0.279 336 A C -0.159 177.686 177.584 0.434 0.000 1.232 336 A CA -0.171 52.033 52.037 0.278 0.000 0.950 336 A CB -0.193 19.039 19.000 0.388 0.000 1.138 336 A HN 0.200 nan 8.150 nan 0.000 0.526 337 F N -1.069 118.979 119.950 0.164 0.000 2.631 337 F HA 0.423 5.075 4.527 0.208 0.000 0.308 337 F C 0.997 176.769 175.800 -0.048 0.000 1.097 337 F CA 0.182 58.196 58.000 0.024 0.000 0.952 337 F CB 1.869 40.873 39.000 0.006 0.000 1.307 337 F HN -0.030 nan 8.300 nan 0.000 0.450 338 T N -1.658 112.571 114.554 -0.543 0.000 3.044 338 T HA 0.458 4.936 4.350 0.214 0.000 0.260 338 T C -0.014 174.373 174.700 -0.521 0.000 1.019 338 T CA 0.060 61.810 62.100 -0.583 0.000 0.921 338 T CB -0.106 68.309 68.868 -0.756 0.000 1.053 338 T HN 0.306 nan 8.240 nan 0.000 0.533 339 S N 0.808 116.329 115.700 -0.299 0.000 2.627 339 S HA 0.511 5.110 4.470 0.214 0.000 0.283 339 S C -1.341 173.322 174.600 0.104 0.000 1.127 339 S CA -0.919 57.160 58.200 -0.202 0.000 0.863 339 S CB 1.719 64.882 63.200 -0.062 0.000 1.121 339 S HN 0.251 nan 8.310 nan 0.000 0.479 340 D N 2.073 122.493 120.400 0.034 0.000 2.362 340 D HA 0.428 5.196 4.640 0.214 0.000 0.242 340 D C -0.011 176.575 176.300 0.476 0.000 1.132 340 D CA 0.722 54.893 54.000 0.284 0.000 0.907 340 D CB 0.506 41.458 40.800 0.252 0.000 1.195 340 D HN 0.720 nan 8.370 nan 0.000 0.429 341 H N -1.016 118.140 119.070 0.143 0.000 2.888 341 H HA 0.075 4.757 4.556 0.211 0.000 0.267 341 H C 0.714 176.052 175.328 0.017 0.000 1.482 341 H CA -0.708 55.392 56.048 0.088 0.000 1.165 341 H CB -0.352 29.396 29.762 -0.023 0.000 1.866 341 H HN 0.242 nan 8.280 nan 0.000 0.599 342 I N 1.330 121.835 120.570 -0.108 0.000 2.236 342 I HA -0.252 4.046 4.170 0.214 0.000 0.249 342 I C 2.132 178.049 176.117 -0.333 0.000 1.102 342 I CA 1.847 62.993 61.300 -0.257 0.000 1.365 342 I CB -0.594 37.220 38.000 -0.311 0.000 1.051 342 I HN 0.685 nan 8.210 nan 0.000 0.420 343 E N -0.740 119.060 120.200 -0.666 0.000 2.118 343 E HA -0.245 4.233 4.350 0.214 0.000 0.195 343 E C 2.081 178.499 176.600 -0.303 0.000 0.992 343 E CA 2.051 58.152 56.400 -0.499 0.000 0.804 343 E CB -0.231 29.103 29.700 -0.610 0.000 0.741 343 E HN 0.732 nan 8.360 nan 0.000 0.458 344 T N -0.837 113.567 114.554 -0.249 0.000 2.837 344 T HA 0.027 4.505 4.350 0.214 0.000 0.248 344 T C 2.068 176.728 174.700 -0.068 0.000 1.033 344 T CA 0.156 62.214 62.100 -0.070 0.000 1.150 344 T CB -0.510 68.399 68.868 0.069 0.000 0.865 344 T HN 0.018 nan 8.240 nan 0.000 0.425 345 L N -0.916 120.291 121.223 -0.026 0.000 2.131 345 L HA 0.039 4.507 4.340 0.214 0.000 0.210 345 L C 2.523 179.375 176.870 -0.029 0.000 1.092 345 L CA 1.592 56.430 54.840 -0.002 0.000 0.759 345 L CB -0.463 41.630 42.059 0.056 0.000 0.903 345 L HN 0.300 nan 8.230 nan 0.000 0.435 346 Y N -0.124 120.056 120.300 -0.200 0.000 2.453 346 Y HA -0.026 4.652 4.550 0.213 0.000 0.273 346 Y C 2.579 178.298 175.900 -0.301 0.000 1.130 346 Y CA 0.882 58.839 58.100 -0.237 0.000 1.271 346 Y CB -0.056 38.230 38.460 -0.291 0.000 1.253 346 Y HN -0.009 nan 8.280 nan 0.000 0.512 347 E N 0.417 120.383 120.200 -0.389 0.000 2.023 347 E HA -0.216 4.262 4.350 0.214 0.000 0.196 347 E C 2.072 178.161 176.600 -0.852 0.000 1.003 347 E CA 2.180 58.171 56.400 -0.682 0.000 0.809 347 E CB -0.363 29.062 29.700 -0.458 0.000 0.755 347 E HN 0.538 nan 8.360 nan 0.000 0.449 348 L N 0.593 121.548 121.223 -0.447 0.000 2.023 348 L HA -0.160 4.308 4.340 0.214 0.000 0.205 348 L C 2.340 179.100 176.870 -0.183 0.000 1.073 348 L CA 1.109 55.814 54.840 -0.224 0.000 0.745 348 L CB -0.452 41.572 42.059 -0.058 0.000 0.900 348 L HN 0.150 nan 8.230 nan 0.000 0.435 349 D N 0.135 120.424 120.400 -0.185 0.000 2.097 349 D HA -0.105 4.664 4.640 0.214 0.000 0.197 349 D C 2.218 178.406 176.300 -0.186 0.000 0.984 349 D CA 1.389 55.303 54.000 -0.142 0.000 0.826 349 D CB 0.130 40.870 40.800 -0.100 0.000 0.973 349 D HN 0.301 nan 8.370 nan 0.000 0.460 350 I N 0.107 120.489 120.570 -0.314 0.000 2.681 350 I HA -0.049 4.249 4.170 0.214 0.000 0.247 350 I C 2.392 178.275 176.117 -0.389 0.000 1.091 350 I CA 0.201 61.296 61.300 -0.342 0.000 1.442 350 I CB -0.103 37.641 38.000 -0.426 0.000 1.219 350 I HN -0.127 nan 8.210 nan 0.000 0.451 351 E N 0.579 120.388 120.200 -0.652 0.000 2.058 351 E HA -0.239 4.239 4.350 0.214 0.000 0.194 351 E C 2.105 178.613 176.600 -0.153 0.000 0.997 351 E CA 1.932 58.023 56.400 -0.515 0.000 0.801 351 E CB 0.082 29.304 29.700 -0.797 0.000 0.746 351 E HN 0.409 nan 8.360 nan 0.000 0.450 352 Y N -0.651 119.533 120.300 -0.192 0.000 2.353 352 Y HA 0.162 4.840 4.550 0.212 0.000 0.294 352 Y C 2.576 178.414 175.900 -0.103 0.000 1.135 352 Y CA 0.399 58.423 58.100 -0.126 0.000 1.176 352 Y CB -0.526 37.870 38.460 -0.107 0.000 1.124 352 Y HN -0.040 nan 8.280 nan 0.000 0.537 353 S N -0.164 115.560 115.700 0.040 0.000 2.414 353 S HA -0.114 4.484 4.470 0.214 0.000 0.227 353 S C 1.804 176.385 174.600 -0.032 0.000 1.022 353 S CA 1.073 59.271 58.200 -0.003 0.000 0.958 353 S CB -0.116 63.066 63.200 -0.029 0.000 0.797 353 S HN 0.489 nan 8.310 nan 0.000 0.493 354 Q N -0.024 119.739 119.800 -0.060 0.000 2.200 354 Q HA 0.097 4.565 4.340 0.214 0.000 0.197 354 Q C 2.117 178.090 176.000 -0.044 0.000 0.953 354 Q CA 0.866 56.633 55.803 -0.059 0.000 0.851 354 Q CB -0.022 28.668 28.738 -0.079 0.000 0.938 354 Q HN 0.332 nan 8.270 nan 0.000 0.488 355 V N 0.727 120.612 119.914 -0.049 0.000 2.326 355 V HA -0.158 4.090 4.120 0.214 0.000 0.237 355 V C 2.075 178.164 176.094 -0.008 0.000 1.044 355 V CA 0.911 63.193 62.300 -0.030 0.000 1.035 355 V CB -0.660 31.139 31.823 -0.041 0.000 0.675 355 V HN 0.228 nan 8.190 nan 0.000 0.470 356 L N 1.301 122.534 121.223 0.016 0.000 1.990 356 L HA -0.175 4.293 4.340 0.214 0.000 0.213 356 L C 2.466 179.336 176.870 0.000 0.000 1.072 356 L CA 2.669 57.520 54.840 0.018 0.000 0.755 356 L CB -1.084 41.003 42.059 0.048 0.000 0.889 356 L HN 0.277 nan 8.230 nan 0.000 0.432 357 A N -0.611 122.212 122.820 0.006 0.000 1.917 357 A HA -0.265 4.183 4.320 0.214 0.000 0.219 357 A C 2.560 180.139 177.584 -0.008 0.000 1.182 357 A CA 3.065 55.100 52.037 -0.003 0.000 0.633 357 A CB -1.107 17.894 19.000 0.001 0.000 0.819 357 A HN 0.524 nan 8.150 nan 0.000 0.448 358 K N -1.247 119.146 120.400 -0.011 0.000 2.057 358 K HA -0.015 4.433 4.320 0.214 0.000 0.206 358 K C 2.137 178.731 176.600 -0.011 0.000 1.050 358 K CA 2.215 58.495 56.287 -0.013 0.000 0.935 358 K CB -1.662 30.828 32.500 -0.016 0.000 0.715 358 K HN 0.833 nan 8.250 nan 0.000 0.439 359 E N -0.235 119.959 120.200 -0.010 0.000 2.204 359 E HA -0.097 4.381 4.350 0.214 0.000 0.195 359 E C 1.991 178.584 176.600 -0.011 0.000 0.990 359 E CA 1.399 57.793 56.400 -0.010 0.000 0.821 359 E CB -1.206 28.488 29.700 -0.009 0.000 0.750 359 E HN 0.714 nan 8.360 nan 0.000 0.477 360 C N -0.458 118.834 119.300 -0.013 0.000 2.697 360 C HA 0.558 5.146 4.460 0.214 0.000 0.267 360 C C 1.905 176.889 174.990 -0.010 0.000 1.278 360 C CA -0.062 58.948 59.018 -0.014 0.000 1.708 360 C CB -0.671 27.057 27.740 -0.020 0.000 1.860 360 C HN 0.982 nan 8.230 nan 0.000 0.589 361 G N 1.529 110.325 108.800 -0.008 0.000 2.272 361 G HA2 -0.183 3.906 3.960 0.214 0.000 0.280 361 G HA3 -0.183 3.906 3.960 0.214 0.000 0.280 361 G C 0.073 174.973 174.900 -0.001 0.000 1.067 361 G CA 0.460 45.558 45.100 -0.005 0.000 0.902 361 G HN 0.528 nan 8.290 nan 0.000 0.500 362 V N -0.715 119.199 119.914 0.000 0.000 2.924 362 V HA 0.385 4.633 4.120 0.214 0.000 0.305 362 V C 1.419 177.521 176.094 0.014 0.000 1.073 362 V CA 1.053 63.359 62.300 0.010 0.000 1.098 362 V CB 1.165 32.994 31.823 0.012 0.000 1.000 362 V HN 0.570 nan 8.190 nan 0.000 0.484 363 E N 3.221 123.438 120.200 0.029 0.000 2.099 363 E HA 0.143 4.622 4.350 0.214 0.000 0.191 363 E C -0.197 176.426 176.600 0.039 0.000 0.962 363 E CA 0.632 57.052 56.400 0.033 0.000 0.826 363 E CB 0.277 30.003 29.700 0.044 0.000 0.788 363 E HN 0.815 nan 8.360 nan 0.000 0.461 364 N N 0.121 118.867 118.700 0.078 0.000 2.478 364 N HA 0.378 5.246 4.740 0.214 0.000 0.291 364 N C -1.638 173.942 175.510 0.117 0.000 1.090 364 N CA -0.242 52.844 53.050 0.061 0.000 0.911 364 N CB 2.673 41.242 38.487 0.137 0.000 1.546 364 N HN -0.041 nan 8.380 nan 0.000 0.500 365 I N 1.705 122.269 120.570 -0.010 0.000 2.512 365 I HA 0.523 4.822 4.170 0.214 0.000 0.287 365 I C -1.191 174.876 176.117 -0.083 0.000 1.069 365 I CA -0.393 60.926 61.300 0.032 0.000 1.056 365 I CB 0.787 38.803 38.000 0.027 0.000 1.229 365 I HN 0.452 nan 8.210 nan 0.000 0.429 366 R N 5.591 126.059 120.500 -0.054 0.000 2.912 366 R HA 0.645 5.113 4.340 0.214 0.000 0.262 366 R C -1.120 175.187 176.300 0.011 0.000 1.057 366 R CA -1.131 54.899 56.100 -0.116 0.000 0.981 366 R CB 2.361 32.464 30.300 -0.330 0.000 1.201 366 R HN 0.510 nan 8.270 nan 0.000 0.484 367 R N 0.495 120.995 120.500 -0.001 0.000 2.532 367 R HA 0.487 4.955 4.340 0.214 0.000 0.297 367 R C -1.108 175.216 176.300 0.041 0.000 0.984 367 R CA -0.432 55.681 56.100 0.022 0.000 0.884 367 R CB 1.931 32.236 30.300 0.008 0.000 1.182 367 R HN 0.795 nan 8.270 nan 0.000 0.442 368 A N 3.268 126.121 122.820 0.056 0.000 2.498 368 A HA 0.033 4.482 4.320 0.214 0.000 0.239 368 A C 0.087 177.729 177.584 0.096 0.000 1.068 368 A CA -0.018 52.072 52.037 0.088 0.000 0.766 368 A CB 0.224 19.288 19.000 0.108 0.000 1.003 368 A HN 0.878 nan 8.150 nan 0.000 0.497 369 E N 2.221 122.463 120.200 0.070 0.000 2.413 369 E HA 0.171 4.649 4.350 0.214 0.000 0.263 369 E C -0.153 176.560 176.600 0.187 0.000 1.015 369 E CA -0.115 56.310 56.400 0.041 0.000 0.916 369 E CB 0.414 30.027 29.700 -0.146 0.000 0.947 369 E HN 0.639 nan 8.360 nan 0.000 0.440 370 S N 3.721 119.450 115.700 0.050 0.000 2.585 370 S HA 0.053 4.652 4.470 0.214 0.000 0.273 370 S C 1.520 176.035 174.600 -0.142 0.000 1.339 370 S CA -0.600 57.581 58.200 -0.031 0.000 1.028 370 S CB 0.647 63.783 63.200 -0.107 0.000 0.906 370 S HN 0.523 nan 8.310 nan 0.000 0.528 371 L N 1.796 122.790 121.223 -0.381 0.000 2.043 371 L HA -0.246 4.223 4.340 0.214 0.000 0.212 371 L C 1.507 178.092 176.870 -0.476 0.000 1.075 371 L CA 0.883 55.362 54.840 -0.601 0.000 0.752 371 L CB -1.008 40.344 42.059 -1.179 0.000 0.891 371 L HN 0.649 nan 8.230 nan 0.000 0.432 372 N N 0.023 118.331 118.700 -0.652 0.000 1.238 372 N HA -0.286 4.582 4.740 0.214 0.000 0.139 372 N C 1.167 176.487 175.510 -0.317 0.000 0.512 372 N CA 2.269 54.760 53.050 -0.932 0.000 1.011 372 N CB -1.512 35.783 38.487 -1.986 0.000 1.386 372 N HN 0.405 nan 8.380 nan 0.000 0.471 373 G N 0.816 109.480 108.800 -0.226 0.000 3.233 373 G HA2 0.052 4.140 3.960 0.214 0.000 0.227 373 G HA3 0.052 4.140 3.960 0.214 0.000 0.227 373 G C 0.319 175.292 174.900 0.121 0.000 1.175 373 G CA 0.078 45.291 45.100 0.188 0.000 0.781 373 G HN 0.633 nan 8.290 nan 0.000 0.542 374 N N 1.044 119.786 118.700 0.070 0.000 2.411 374 N HA 0.069 4.937 4.740 0.214 0.000 0.265 374 N C -1.220 174.351 175.510 0.101 0.000 1.266 374 N CA -1.042 52.067 53.050 0.098 0.000 0.889 374 N CB 1.470 40.008 38.487 0.085 0.000 1.069 374 N HN -0.098 nan 8.380 nan 0.000 0.476 375 P HA -0.176 nan 4.420 nan 0.000 0.218 375 P C 1.253 178.566 177.300 0.022 0.000 1.148 375 P CA 0.595 63.719 63.100 0.041 0.000 0.822 375 P CB 0.182 31.903 31.700 0.034 0.000 0.784 376 L N -1.756 119.489 121.223 0.038 0.000 2.191 376 L HA -0.069 4.399 4.340 0.214 0.000 0.212 376 L C 2.110 178.995 176.870 0.026 0.000 1.103 376 L CA 1.506 56.358 54.840 0.020 0.000 0.769 376 L CB -1.179 40.894 42.059 0.023 0.000 0.908 376 L HN -0.100 nan 8.230 nan 0.000 0.438 377 F N -1.093 118.783 119.950 -0.122 0.000 2.206 377 F HA -0.176 4.479 4.527 0.213 0.000 0.298 377 F C 2.363 178.076 175.800 -0.146 0.000 1.090 377 F CA 1.275 59.179 58.000 -0.159 0.000 1.323 377 F CB 0.037 38.920 39.000 -0.196 0.000 1.028 377 F HN 0.030 nan 8.300 nan 0.000 0.492 378 S N 0.272 115.834 115.700 -0.230 0.000 2.382 378 S HA -0.213 4.385 4.470 0.214 0.000 0.228 378 S C 1.806 176.235 174.600 -0.285 0.000 1.027 378 S CA 1.387 59.401 58.200 -0.310 0.000 0.991 378 S CB -0.286 62.825 63.200 -0.149 0.000 0.823 378 S HN 0.214 nan 8.310 nan 0.000 0.469 379 K N 2.295 122.583 120.400 -0.186 0.000 2.057 379 K HA 0.093 4.541 4.320 0.214 0.000 0.207 379 K C 1.981 178.466 176.600 -0.192 0.000 1.049 379 K CA 1.360 57.562 56.287 -0.142 0.000 0.931 379 K CB -0.734 31.723 32.500 -0.071 0.000 0.714 379 K HN 0.224 nan 8.250 nan 0.000 0.440 380 A N 0.760 123.426 122.820 -0.257 0.000 1.877 380 A HA -0.119 4.329 4.320 0.214 0.000 0.216 380 A C 2.223 179.460 177.584 -0.578 0.000 1.186 380 A CA 1.700 53.515 52.037 -0.370 0.000 0.620 380 A CB -0.772 18.063 19.000 -0.276 0.000 0.822 380 A HN 0.314 nan 8.150 nan 0.000 0.443 381 L N -0.799 120.050 121.223 -0.623 0.000 2.012 381 L HA -0.237 4.231 4.340 0.214 0.000 0.210 381 L C 3.138 179.829 176.870 -0.298 0.000 1.073 381 L CA 1.289 55.841 54.840 -0.480 0.000 0.748 381 L CB -0.697 41.048 42.059 -0.524 0.000 0.891 381 L HN 0.451 nan 8.230 nan 0.000 0.431 382 A N -0.073 122.588 122.820 -0.265 0.000 1.902 382 A HA -0.300 4.148 4.320 0.214 0.000 0.217 382 A C 1.958 179.451 177.584 -0.153 0.000 1.181 382 A CA 2.179 54.094 52.037 -0.203 0.000 0.623 382 A CB -0.723 18.166 19.000 -0.185 0.000 0.818 382 A HN 0.470 nan 8.150 nan 0.000 0.443 383 D N -0.382 119.941 120.400 -0.128 0.000 2.123 383 D HA -0.131 4.638 4.640 0.214 0.000 0.196 383 D C 1.826 178.104 176.300 -0.037 0.000 0.992 383 D CA 1.271 55.278 54.000 0.011 0.000 0.833 383 D CB -0.174 40.703 40.800 0.129 0.000 0.954 383 D HN 0.424 nan 8.370 nan 0.000 0.455 384 L N -0.477 120.586 121.223 -0.266 0.000 2.017 384 L HA -0.156 4.313 4.340 0.214 0.000 0.208 384 L C 2.567 179.217 176.870 -0.367 0.000 1.073 384 L CA 0.701 55.321 54.840 -0.366 0.000 0.745 384 L CB -0.354 41.278 42.059 -0.713 0.000 0.894 384 L HN 0.050 nan 8.230 nan 0.000 0.432 385 V N -0.911 118.736 119.914 -0.445 0.000 2.343 385 V HA -0.348 3.900 4.120 0.214 0.000 0.247 385 V C 2.402 178.464 176.094 -0.053 0.000 1.051 385 V CA 1.990 64.095 62.300 -0.326 0.000 1.036 385 V CB -0.810 30.839 31.823 -0.291 0.000 0.654 385 V HN 0.554 nan 8.190 nan 0.000 0.451 386 H N -0.011 118.974 119.070 -0.143 0.000 2.293 386 H HA -0.154 4.530 4.556 0.213 0.000 0.300 386 H C 2.502 177.808 175.328 -0.036 0.000 1.082 386 H CA 1.697 57.699 56.048 -0.077 0.000 1.308 386 H CB 0.218 29.934 29.762 -0.077 0.000 1.375 386 H HN 0.419 nan 8.280 nan 0.000 0.495 387 S N -0.243 115.387 115.700 -0.116 0.000 2.382 387 S HA -0.194 4.404 4.470 0.214 0.000 0.228 387 S C 2.008 176.557 174.600 -0.085 0.000 1.027 387 S CA 1.100 59.207 58.200 -0.154 0.000 0.991 387 S CB -0.498 62.678 63.200 -0.040 0.000 0.823 387 S HN 0.589 nan 8.310 nan 0.000 0.469 388 H N 1.081 120.069 119.070 -0.138 0.000 2.353 388 H HA 0.018 4.702 4.556 0.214 0.000 0.300 388 H C 2.030 177.310 175.328 -0.081 0.000 1.090 388 H CA 1.486 57.465 56.048 -0.114 0.000 1.327 388 H CB -0.230 29.430 29.762 -0.170 0.000 1.383 388 H HN 0.360 nan 8.280 nan 0.000 0.508 389 I N 0.918 121.444 120.570 -0.073 0.000 2.179 389 I HA -0.289 4.009 4.170 0.214 0.000 0.242 389 I C 2.726 178.769 176.117 -0.122 0.000 1.088 389 I CA 1.239 62.488 61.300 -0.085 0.000 1.357 389 I CB -0.316 37.717 38.000 0.055 0.000 1.051 389 I HN 0.346 nan 8.210 nan 0.000 0.409 390 Q N 0.215 119.930 119.800 -0.142 0.000 2.170 390 Q HA -0.174 4.294 4.340 0.214 0.000 0.203 390 Q C 2.252 178.174 176.000 -0.129 0.000 0.976 390 Q CA 1.907 57.621 55.803 -0.148 0.000 0.858 390 Q CB -0.123 28.469 28.738 -0.242 0.000 0.907 390 Q HN 0.589 nan 8.270 nan 0.000 0.433 391 S N -0.565 115.048 115.700 -0.145 0.000 2.558 391 S HA 0.001 4.599 4.470 0.214 0.000 0.217 391 S C 0.409 174.929 174.600 -0.132 0.000 0.975 391 S CA 0.432 58.560 58.200 -0.120 0.000 0.912 391 S CB 0.084 63.224 63.200 -0.100 0.000 0.776 391 S HN 0.400 nan 8.310 nan 0.000 0.526 392 N N 1.360 119.951 118.700 -0.181 0.000 2.741 392 N HA -0.193 4.675 4.740 0.214 0.000 0.251 392 N C -0.260 175.140 175.510 -0.183 0.000 1.112 392 N CA 1.149 54.098 53.050 -0.168 0.000 0.750 392 N CB -1.568 36.863 38.487 -0.093 0.000 1.119 392 N HN 0.886 nan 8.380 nan 0.000 0.561 393 E N 0.759 120.799 120.200 -0.268 0.000 2.414 393 E HA -0.016 4.462 4.350 0.214 0.000 0.263 393 E C 0.711 177.249 176.600 -0.102 0.000 1.000 393 E CA 0.120 56.424 56.400 -0.160 0.000 0.914 393 E CB 0.416 30.069 29.700 -0.080 0.000 0.948 393 E HN 0.401 nan 8.360 nan 0.000 0.444 394 L N 3.737 124.996 121.223 0.060 0.000 2.408 394 L HA 0.182 4.650 4.340 0.214 0.000 0.215 394 L C 0.464 177.481 176.870 0.246 0.000 1.081 394 L CA 0.157 55.100 54.840 0.172 0.000 0.840 394 L CB 0.226 42.367 42.059 0.137 0.000 1.002 394 L HN 0.782 nan 8.230 nan 0.000 0.468 395 C N -4.127 115.278 119.300 0.175 0.000 3.037 395 C HA 0.403 4.991 4.460 0.214 0.000 0.335 395 C C 0.177 175.221 174.990 0.089 0.000 1.333 395 C CA -1.210 57.880 59.018 0.120 0.000 1.211 395 C CB 0.671 28.459 27.740 0.080 0.000 1.377 395 C HN 0.228 nan 8.230 nan 0.000 0.451 396 S N 0.667 116.403 115.700 0.060 0.000 2.600 396 S HA 0.337 4.936 4.470 0.214 0.000 0.265 396 S C 0.846 175.457 174.600 0.018 0.000 1.325 396 S CA 0.563 58.790 58.200 0.046 0.000 1.002 396 S CB 1.084 64.305 63.200 0.036 0.000 0.921 396 S HN 1.203 nan 8.310 nan 0.000 0.554 397 K N 0.606 121.016 120.400 0.017 0.000 2.148 397 K HA -0.061 4.388 4.320 0.214 0.000 0.204 397 K C 2.147 178.737 176.600 -0.018 0.000 1.050 397 K CA 1.453 57.744 56.287 0.006 0.000 0.942 397 K CB -0.452 32.053 32.500 0.010 0.000 0.724 397 K HN 0.612 nan 8.250 nan 0.000 0.446 398 Q N 0.108 119.887 119.800 -0.036 0.000 2.135 398 Q HA -0.149 4.320 4.340 0.214 0.000 0.204 398 Q C 1.972 177.887 176.000 -0.142 0.000 0.981 398 Q CA 1.167 56.921 55.803 -0.082 0.000 0.856 398 Q CB -0.387 28.293 28.738 -0.098 0.000 0.902 398 Q HN 0.308 nan 8.270 nan 0.000 0.425 399 L N 1.105 122.237 121.223 -0.151 0.000 2.275 399 L HA -0.111 4.358 4.340 0.214 0.000 0.215 399 L C 2.100 178.934 176.870 -0.059 0.000 1.119 399 L CA 1.913 56.655 54.840 -0.164 0.000 0.790 399 L CB -0.610 41.390 42.059 -0.099 0.000 0.919 399 L HN 0.300 nan 8.230 nan 0.000 0.443 400 T N -3.056 111.481 114.554 -0.028 0.000 3.163 400 T HA 0.015 4.493 4.350 0.214 0.000 0.260 400 T C 0.460 175.154 174.700 -0.009 0.000 1.156 400 T CA 0.082 62.181 62.100 -0.001 0.000 1.072 400 T CB -0.339 68.533 68.868 0.008 0.000 0.937 400 T HN 0.079 nan 8.240 nan 0.000 0.528 401 L N 1.692 122.897 121.223 -0.029 0.000 2.377 401 L HA 0.610 5.078 4.340 0.214 0.000 0.270 401 L C -0.509 176.347 176.870 -0.023 0.000 0.991 401 L CA -0.631 54.197 54.840 -0.021 0.000 0.851 401 L CB 1.650 43.697 42.059 -0.020 0.000 1.218 401 L HN 0.013 nan 8.230 nan 0.000 0.420 402 S N 2.419 118.117 115.700 -0.004 0.000 2.614 402 S HA 0.302 4.901 4.470 0.214 0.000 0.265 402 S C 0.043 174.652 174.600 0.015 0.000 1.303 402 S CA -0.559 57.648 58.200 0.012 0.000 1.000 402 S CB 0.509 63.721 63.200 0.019 0.000 0.935 402 S HN 0.792 nan 8.310 nan 0.000 0.551 403 C N 3.235 122.552 119.300 0.030 0.000 2.563 403 C HA 0.081 4.669 4.460 0.214 0.000 0.411 403 C C -0.687 174.312 174.990 0.014 0.000 1.386 403 C CA -0.810 58.224 59.018 0.026 0.000 1.703 403 C CB -0.689 27.069 27.740 0.031 0.000 2.596 403 C HN 0.715 nan 8.230 nan 0.000 0.605 404 P HA -0.080 nan 4.420 nan 0.000 0.218 404 P C 0.564 177.866 177.300 0.004 0.000 1.146 404 P CA 1.417 64.521 63.100 0.006 0.000 0.813 404 P CB 0.074 31.777 31.700 0.005 0.000 0.778 405 L N -2.108 119.117 121.223 0.003 0.000 3.110 405 L HA 0.223 4.692 4.340 0.214 0.000 0.266 405 L C 0.399 177.268 176.870 -0.001 0.000 1.257 405 L CA -0.717 54.122 54.840 -0.001 0.000 1.038 405 L CB 0.027 42.083 42.059 -0.006 0.000 1.395 405 L HN -0.042 nan 8.230 nan 0.000 0.566 406 C N 1.072 120.375 119.300 0.005 0.000 2.634 406 C HA 0.206 4.794 4.460 0.214 0.000 0.418 406 C C 1.844 176.836 174.990 0.004 0.000 1.373 406 C CA 0.009 59.032 59.018 0.007 0.000 1.756 406 C CB 0.367 28.116 27.740 0.016 0.000 2.589 406 C HN 0.463 nan 8.230 nan 0.000 0.602 407 V N 3.306 123.221 119.914 0.001 0.000 3.432 407 V HA 0.326 4.574 4.120 0.214 0.000 0.298 407 V C 0.592 176.689 176.094 0.005 0.000 1.464 407 V CA 0.132 62.433 62.300 0.001 0.000 1.046 407 V CB -0.895 30.926 31.823 -0.003 0.000 0.887 407 V HN 0.863 nan 8.190 nan 0.000 0.441 408 N N 3.195 121.900 118.700 0.008 0.000 2.439 408 N HA 0.366 5.235 4.740 0.214 0.000 0.249 408 N C -1.263 174.255 175.510 0.013 0.000 1.003 408 N CA -1.754 51.304 53.050 0.013 0.000 0.942 408 N CB 2.125 40.622 38.487 0.016 0.000 1.115 408 N HN 0.189 nan 8.380 nan 0.000 0.505 409 P HA -0.105 nan 4.420 nan 0.000 0.223 409 P C 1.099 178.397 177.300 -0.003 0.000 1.144 409 P CA 0.701 63.806 63.100 0.009 0.000 0.783 409 P CB 0.540 32.251 31.700 0.017 0.000 0.771 410 V N -0.101 119.820 119.914 0.012 0.000 2.548 410 V HA -0.185 4.063 4.120 0.214 0.000 0.249 410 V C 2.870 178.930 176.094 -0.057 0.000 1.055 410 V CA 1.552 63.850 62.300 -0.003 0.000 1.065 410 V CB -1.644 30.225 31.823 0.077 0.000 0.681 410 V HN 0.180 nan 8.190 nan 0.000 0.462 411 C N -0.064 119.231 119.300 -0.007 0.000 2.413 411 C HA -0.191 4.397 4.460 0.214 0.000 0.276 411 C C 2.906 177.888 174.990 -0.012 0.000 1.248 411 C CA 1.518 60.545 59.018 0.015 0.000 1.742 411 C CB -1.164 26.601 27.740 0.041 0.000 2.017 411 C HN 0.556 nan 8.230 nan 0.000 0.481 412 R N 0.729 121.207 120.500 -0.036 0.000 2.092 412 R HA -0.096 4.372 4.340 0.214 0.000 0.231 412 R C 2.171 178.409 176.300 -0.103 0.000 1.119 412 R CA 1.146 57.221 56.100 -0.041 0.000 0.970 412 R CB -0.145 30.137 30.300 -0.030 0.000 0.864 412 R HN 0.520 nan 8.270 nan 0.000 0.440 413 E N -0.191 119.874 120.200 -0.225 0.000 2.072 413 E HA -0.127 4.351 4.350 0.214 0.000 0.191 413 E C 1.923 178.183 176.600 -0.565 0.000 0.985 413 E CA 1.689 57.795 56.400 -0.489 0.000 0.801 413 E CB -0.338 28.841 29.700 -0.868 0.000 0.750 413 E HN 0.342 nan 8.360 nan 0.000 0.452 414 T N 1.670 115.973 114.554 -0.418 0.000 2.708 414 T HA -0.160 4.319 4.350 0.214 0.000 0.266 414 T C 1.913 176.737 174.700 0.207 0.000 1.037 414 T CA 1.627 63.681 62.100 -0.076 0.000 1.146 414 T CB -0.093 68.830 68.868 0.092 0.000 0.865 414 T HN 0.163 nan 8.240 nan 0.000 0.435 415 K N 0.968 121.451 120.400 0.139 0.000 2.020 415 K HA -0.138 4.311 4.320 0.214 0.000 0.212 415 K C 2.533 179.235 176.600 0.170 0.000 1.050 415 K CA 1.774 58.169 56.287 0.181 0.000 0.929 415 K CB -0.291 32.260 32.500 0.084 0.000 0.714 415 K HN 0.166 nan 8.250 nan 0.000 0.443 416 S N 0.495 116.236 115.700 0.069 0.000 2.383 416 S HA -0.155 4.443 4.470 0.214 0.000 0.229 416 S C 1.499 176.127 174.600 0.046 0.000 1.030 416 S CA 1.312 59.537 58.200 0.042 0.000 1.002 416 S CB -0.468 62.731 63.200 -0.001 0.000 0.829 416 S HN 0.419 nan 8.310 nan 0.000 0.467 417 F N 1.403 121.288 119.950 -0.107 0.000 2.126 417 F HA -0.146 4.508 4.527 0.212 0.000 0.299 417 F C 1.598 177.234 175.800 -0.274 0.000 1.096 417 F CA 1.436 59.313 58.000 -0.205 0.000 1.255 417 F CB -0.367 38.459 39.000 -0.291 0.000 0.997 417 F HN 0.173 nan 8.300 nan 0.000 0.479 418 F N -0.074 119.931 119.950 0.091 0.000 2.270 418 F HA -0.061 4.596 4.527 0.217 0.000 0.295 418 F C 2.734 178.533 175.800 -0.002 0.000 1.087 418 F CA 1.355 59.375 58.000 0.033 0.000 1.365 418 F CB -1.115 37.988 39.000 0.172 0.000 1.056 418 F HN -0.007 nan 8.300 nan 0.000 0.506 419 T N -3.460 111.201 114.554 0.178 0.000 2.915 419 T HA -0.100 4.378 4.350 0.214 0.000 0.269 419 T C 1.714 176.430 174.700 0.026 0.000 1.071 419 T CA 1.470 63.629 62.100 0.097 0.000 1.132 419 T CB -0.505 68.408 68.868 0.076 0.000 0.878 419 T HN 0.091 nan 8.240 nan 0.000 0.479 420 S N 0.797 116.480 115.700 -0.028 0.000 2.575 420 S HA 0.170 4.768 4.470 0.214 0.000 0.215 420 S C 0.678 175.215 174.600 -0.106 0.000 0.966 420 S CA -0.345 57.817 58.200 -0.063 0.000 0.911 420 S CB -0.106 63.052 63.200 -0.069 0.000 0.780 420 S HN 0.475 nan 8.310 nan 0.000 0.514 421 Q N 2.189 121.905 119.800 -0.140 0.000 2.304 421 Q HA 0.006 4.474 4.340 0.214 0.000 0.301 421 Q C 0.272 176.231 176.000 -0.069 0.000 1.063 421 Q CA 0.379 56.093 55.803 -0.149 0.000 0.947 421 Q CB 0.203 28.883 28.738 -0.098 0.000 1.201 421 Q HN 0.502 nan 8.270 nan 0.000 0.389 422 Q N 2.848 122.607 119.800 -0.069 0.000 2.311 422 Q HA 0.204 4.672 4.340 0.214 0.000 0.272 422 Q C -0.532 175.453 176.000 -0.026 0.000 1.012 422 Q CA -0.062 55.716 55.803 -0.042 0.000 0.891 422 Q CB 0.381 29.094 28.738 -0.042 0.000 1.201 422 Q HN 0.480 nan 8.270 nan 0.000 0.391 423 L N 0.000 121.210 121.223 -0.022 0.000 2.949 423 L HA 0.000 4.468 4.340 0.214 0.000 0.249 423 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 423 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 423 L HN 0.000 nan 8.230 nan 0.000 0.502