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 2hre_1_C DATA FIRST_RESID 65 DATA SEQUENCE RKPKTGILML NMGGPETLGD VHDFLLRLFL DRDLMTLPIQ NKLAPFIAKR DATA SEQUENCE RTPKIQEQYR 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 IAFTSDHIKT 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 0.000 176.288 176.300 -0.021 0.000 0.893 65 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 65 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 66 K N 1.189 121.574 120.400 -0.024 0.000 2.270 66 K HA 0.428 4.748 4.320 0.001 0.000 0.255 66 K C -2.631 173.952 176.600 -0.029 0.000 0.936 66 K CA -1.895 54.379 56.287 -0.022 0.000 0.809 66 K CB 1.655 34.144 32.500 -0.019 0.000 1.131 66 K HN 0.175 nan 8.250 nan 0.000 0.427 67 P HA -0.077 nan 4.420 nan 0.000 0.261 67 P C -0.164 177.115 177.300 -0.034 0.000 1.183 67 P CA 0.418 63.511 63.100 -0.012 0.000 0.761 67 P CB 0.605 32.333 31.700 0.045 0.000 0.785 68 K N 1.454 121.808 120.400 -0.077 0.000 2.367 68 K HA 0.123 4.443 4.320 0.001 0.000 0.198 68 K C -0.168 176.371 176.600 -0.102 0.000 1.132 68 K CA 0.561 56.789 56.287 -0.098 0.000 0.941 68 K CB 0.692 33.112 32.500 -0.134 0.000 1.052 68 K HN 0.310 nan 8.250 nan 0.000 0.507 69 T N 0.578 115.063 114.554 -0.116 0.000 2.847 69 T HA 0.453 4.804 4.350 0.001 0.000 0.291 69 T C -0.628 174.123 174.700 0.085 0.000 0.998 69 T CA -0.796 61.279 62.100 -0.042 0.000 0.967 69 T CB 1.618 70.457 68.868 -0.048 0.000 0.954 69 T HN 0.252 nan 8.240 nan 0.000 0.441 70 G N 2.216 111.068 108.800 0.087 0.000 2.372 70 G HA2 0.630 4.591 3.960 0.001 0.000 0.323 70 G HA3 0.630 4.591 3.960 0.001 0.000 0.323 70 G C -0.799 174.225 174.900 0.206 0.000 1.152 70 G CA -0.525 44.718 45.100 0.238 0.000 0.906 70 G HN 0.613 nan 8.290 nan 0.000 0.460 71 I N 2.532 123.303 120.570 0.335 0.000 2.371 71 I HA 0.194 4.365 4.170 0.001 0.000 0.282 71 I C -0.283 176.078 176.117 0.407 0.000 1.031 71 I CA -0.646 60.840 61.300 0.311 0.000 1.180 71 I CB 1.679 39.843 38.000 0.274 0.000 1.336 71 I HN 0.295 nan 8.210 nan 0.000 0.467 72 L N 7.796 129.237 121.223 0.363 0.000 2.295 72 L HA 0.452 4.793 4.340 0.001 0.000 0.288 72 L C -0.174 176.892 176.870 0.326 0.000 1.079 72 L CA 0.137 55.194 54.840 0.361 0.000 0.830 72 L CB 0.159 42.428 42.059 0.349 0.000 1.200 72 L HN 0.480 nan 8.230 nan 0.000 0.438 73 M N 6.422 126.181 119.600 0.265 0.000 2.143 73 M HA 0.273 4.754 4.480 0.001 0.000 0.348 73 M C -0.704 175.675 176.300 0.131 0.000 1.375 73 M CA 0.188 55.583 55.300 0.158 0.000 1.124 73 M CB 0.448 33.104 32.600 0.093 0.000 1.669 73 M HN 0.456 nan 8.290 nan 0.000 0.469 74 L N 4.114 125.416 121.223 0.132 0.000 2.289 74 L HA 0.542 4.883 4.340 0.001 0.000 0.285 74 L C 0.124 177.033 176.870 0.065 0.000 1.049 74 L CA -0.393 54.537 54.840 0.149 0.000 0.804 74 L CB 0.867 43.046 42.059 0.199 0.000 1.195 74 L HN 0.714 nan 8.230 nan 0.000 0.428 75 N N 1.673 120.470 118.700 0.162 0.000 3.179 75 N HA 0.272 5.012 4.740 0.001 0.000 0.250 75 N C 0.010 175.614 175.510 0.155 0.000 1.507 75 N CA -0.627 52.424 53.050 0.002 0.000 0.883 75 N CB 1.595 40.142 38.487 0.100 0.000 1.435 75 N HN 0.599 nan 8.380 nan 0.000 0.532 76 M N 0.702 120.339 119.600 0.063 0.000 2.193 76 M HA 0.192 4.672 4.480 0.001 0.000 0.265 76 M C 0.712 176.895 176.300 -0.195 0.000 1.071 76 M CA 1.912 57.212 55.300 0.001 0.000 1.140 76 M CB -0.401 32.287 32.600 0.146 0.000 1.369 76 M HN 0.800 nan 8.290 nan 0.000 0.423 77 G N -0.679 107.723 108.800 -0.663 0.000 2.781 77 G HA2 0.111 4.072 3.960 0.001 0.000 0.683 77 G HA3 0.111 4.072 3.960 0.001 0.000 0.683 77 G C -0.400 174.146 174.900 -0.591 0.000 1.390 77 G CA -0.573 43.780 45.100 -1.246 0.000 0.850 77 G HN 0.864 nan 8.290 nan 0.000 0.557 78 G N -0.864 107.533 108.800 -0.671 0.000 2.684 78 G HA2 0.805 4.766 3.960 0.001 0.000 0.290 78 G HA3 0.805 4.766 3.960 0.001 0.000 0.290 78 G C -3.288 171.122 174.900 -0.816 0.000 1.425 78 G CA -0.709 43.853 45.100 -0.896 0.000 0.822 78 G HN 0.636 nan 8.290 nan 0.000 0.482 79 P HA 0.115 nan 4.420 nan 0.000 0.258 79 P C 0.552 177.516 177.300 -0.561 0.000 1.187 79 P CA 0.386 63.057 63.100 -0.714 0.000 0.767 79 P CB 1.057 32.261 31.700 -0.826 0.000 0.770 80 E N 1.421 121.442 120.200 -0.298 0.000 2.072 80 E HA -0.069 4.282 4.350 0.001 0.000 0.190 80 E C 0.601 177.090 176.600 -0.186 0.000 0.982 80 E CA 1.082 57.367 56.400 -0.192 0.000 0.803 80 E CB 0.282 29.936 29.700 -0.075 0.000 0.755 80 E HN 0.556 nan 8.360 nan 0.000 0.453 81 T N -3.353 111.101 114.554 -0.167 0.000 2.916 81 T HA 0.315 4.665 4.350 0.001 0.000 0.292 81 T C 1.138 175.757 174.700 -0.136 0.000 1.064 81 T CA -0.812 61.216 62.100 -0.120 0.000 1.011 81 T CB 1.132 69.965 68.868 -0.057 0.000 1.152 81 T HN -0.074 nan 8.240 nan 0.000 0.510 82 L N 0.835 122.010 121.223 -0.080 0.000 2.127 82 L HA 0.027 4.368 4.340 0.001 0.000 0.211 82 L C 2.849 179.711 176.870 -0.014 0.000 1.089 82 L CA 1.822 56.639 54.840 -0.039 0.000 0.757 82 L CB -1.169 40.895 42.059 0.009 0.000 0.899 82 L HN 1.026 nan 8.230 nan 0.000 0.434 83 G N -0.514 108.278 108.800 -0.012 0.000 2.535 83 G HA2 -0.200 3.760 3.960 0.001 0.000 0.218 83 G HA3 -0.200 3.760 3.960 0.001 0.000 0.218 83 G C 1.002 175.918 174.900 0.028 0.000 1.122 83 G CA 0.592 45.698 45.100 0.010 0.000 0.769 83 G HN 0.408 nan 8.290 nan 0.000 0.549 84 D N -0.280 120.121 120.400 0.001 0.000 2.379 84 D HA 0.077 4.717 4.640 0.001 0.000 0.208 84 D C 2.411 178.753 176.300 0.070 0.000 1.065 84 D CA -0.079 53.938 54.000 0.027 0.000 0.848 84 D CB 0.661 41.445 40.800 -0.026 0.000 0.949 84 D HN 0.189 nan 8.370 nan 0.000 0.509 85 V N 1.522 121.471 119.914 0.058 0.000 2.233 85 V HA -0.281 3.840 4.120 0.001 0.000 0.247 85 V C 2.476 178.710 176.094 0.232 0.000 1.050 85 V CA 1.664 64.053 62.300 0.148 0.000 1.010 85 V CB -0.692 31.213 31.823 0.137 0.000 0.637 85 V HN 0.376 nan 8.190 nan 0.000 0.444 86 H N 1.340 120.473 119.070 0.104 0.000 2.252 86 H HA -0.250 4.307 4.556 0.001 0.000 0.292 86 H C 2.139 177.521 175.328 0.091 0.000 1.082 86 H CA 2.827 58.924 56.048 0.081 0.000 1.229 86 H CB -0.490 29.299 29.762 0.046 0.000 1.353 86 H HN 0.571 nan 8.280 nan 0.000 0.488 87 D N -0.209 120.393 120.400 0.336 0.000 2.182 87 D HA -0.139 4.501 4.640 0.001 0.000 0.201 87 D C 2.047 178.436 176.300 0.148 0.000 0.986 87 D CA 1.123 55.270 54.000 0.245 0.000 0.847 87 D CB -0.601 40.333 40.800 0.224 0.000 0.942 87 D HN 0.361 nan 8.370 nan 0.000 0.467 88 F N 1.343 121.305 119.950 0.020 0.000 2.084 88 F HA -0.070 4.458 4.527 0.001 0.000 0.296 88 F C 1.740 177.498 175.800 -0.070 0.000 1.111 88 F CA 1.210 59.206 58.000 -0.006 0.000 1.224 88 F CB -0.371 38.621 39.000 -0.014 0.000 0.991 88 F HN -0.103 nan 8.300 nan 0.000 0.471 89 L N -0.142 120.961 121.223 -0.201 0.000 2.131 89 L HA -0.193 4.148 4.340 0.001 0.000 0.210 89 L C 2.404 179.168 176.870 -0.177 0.000 1.092 89 L CA 0.799 55.473 54.840 -0.277 0.000 0.759 89 L CB -0.785 41.285 42.059 0.018 0.000 0.903 89 L HN 0.336 nan 8.230 nan 0.000 0.435 90 L N 0.007 121.126 121.223 -0.174 0.000 2.005 90 L HA -0.156 4.185 4.340 0.001 0.000 0.207 90 L C 2.694 179.482 176.870 -0.138 0.000 1.072 90 L CA 1.655 56.429 54.840 -0.111 0.000 0.744 90 L CB -0.529 41.492 42.059 -0.063 0.000 0.895 90 L HN 0.041 nan 8.230 nan 0.000 0.433 91 R N -0.688 119.713 120.500 -0.164 0.000 2.096 91 R HA -0.223 4.118 4.340 0.001 0.000 0.240 91 R C 2.334 178.347 176.300 -0.478 0.000 1.139 91 R CA 2.109 58.118 56.100 -0.152 0.000 0.952 91 R CB -0.804 29.507 30.300 0.017 0.000 0.854 91 R HN 0.434 nan 8.270 nan 0.000 0.436 92 L N -0.111 120.492 121.223 -1.034 0.000 1.956 92 L HA -0.207 4.133 4.340 0.001 0.000 0.216 92 L C 1.833 178.131 176.870 -0.954 0.000 1.073 92 L CA 1.707 55.513 54.840 -1.722 0.000 0.762 92 L CB -0.280 40.730 42.059 -1.748 0.000 0.889 92 L HN 0.113 nan 8.230 nan 0.000 0.433 93 F N -0.713 118.948 119.950 -0.482 0.000 2.641 93 F HA -0.134 4.393 4.527 0.001 0.000 0.298 93 F C 2.015 177.708 175.800 -0.179 0.000 1.146 93 F CA 0.590 58.430 58.000 -0.266 0.000 1.464 93 F CB -0.153 38.729 39.000 -0.197 0.000 1.101 93 F HN 0.108 nan 8.300 nan 0.000 0.585 94 L N -0.880 120.304 121.223 -0.065 0.000 2.375 94 L HA -0.020 4.321 4.340 0.001 0.000 0.215 94 L C 0.542 177.401 176.870 -0.019 0.000 1.108 94 L CA 0.126 54.956 54.840 -0.016 0.000 0.830 94 L CB -0.172 41.882 42.059 -0.008 0.000 0.959 94 L HN -0.118 nan 8.230 nan 0.000 0.457 95 D N 0.547 120.911 120.400 -0.060 0.000 2.363 95 D HA -0.071 4.569 4.640 0.001 0.000 0.263 95 D C 1.277 177.576 176.300 -0.002 0.000 1.258 95 D CA 0.327 54.339 54.000 0.020 0.000 0.907 95 D CB 0.823 41.716 40.800 0.156 0.000 1.107 95 D HN -0.018 nan 8.370 nan 0.000 0.495 96 R N 3.039 123.544 120.500 0.009 0.000 2.148 96 R HA -0.107 4.233 4.340 0.001 0.000 0.227 96 R C 0.540 176.827 176.300 -0.021 0.000 1.103 96 R CA 0.984 57.081 56.100 -0.004 0.000 0.983 96 R CB 0.242 30.543 30.300 0.003 0.000 0.874 96 R HN 0.424 nan 8.270 nan 0.000 0.451 97 D N 0.683 121.075 120.400 -0.013 0.000 2.219 97 D HA -0.145 4.496 4.640 0.001 0.000 0.205 97 D C 1.737 177.993 176.300 -0.072 0.000 0.970 97 D CA 0.594 54.571 54.000 -0.037 0.000 0.851 97 D CB -0.002 40.783 40.800 -0.024 0.000 0.943 97 D HN 0.215 nan 8.370 nan 0.000 0.488 98 L N -0.034 121.157 121.223 -0.054 0.000 2.023 98 L HA 0.081 4.422 4.340 0.001 0.000 0.205 98 L C 0.702 177.495 176.870 -0.128 0.000 1.073 98 L CA 1.240 56.024 54.840 -0.094 0.000 0.745 98 L CB -0.026 41.996 42.059 -0.061 0.000 0.900 98 L HN 0.042 nan 8.230 nan 0.000 0.435 99 M N -2.141 117.404 119.600 -0.092 0.000 2.333 99 M HA 0.351 4.832 4.480 0.001 0.000 0.286 99 M C -0.923 175.355 176.300 -0.036 0.000 1.113 99 M CA -0.451 54.799 55.300 -0.084 0.000 0.959 99 M CB 1.166 33.731 32.600 -0.058 0.000 1.776 99 M HN -0.254 nan 8.290 nan 0.000 0.492 100 T N 3.745 118.275 114.554 -0.040 0.000 2.907 100 T HA 0.644 4.994 4.350 0.001 0.000 0.298 100 T C -0.898 173.808 174.700 0.010 0.000 1.017 100 T CA -0.054 62.036 62.100 -0.016 0.000 1.118 100 T CB 0.637 69.489 68.868 -0.027 0.000 0.948 100 T HN 0.526 nan 8.240 nan 0.000 0.531 101 L N 4.808 126.043 121.223 0.021 0.000 2.445 101 L HA 0.474 4.815 4.340 0.001 0.000 0.262 101 L C -2.504 174.379 176.870 0.022 0.000 0.974 101 L CA -2.230 52.632 54.840 0.035 0.000 0.822 101 L CB 2.164 44.261 42.059 0.064 0.000 1.339 101 L HN 0.376 nan 8.230 nan 0.000 0.409 102 P HA 0.329 nan 4.420 nan 0.000 0.267 102 P C 0.163 177.466 177.300 0.005 0.000 1.209 102 P CA 0.033 63.136 63.100 0.006 0.000 0.763 102 P CB 0.153 31.853 31.700 0.001 0.000 0.816 103 I N -0.402 120.170 120.570 0.002 0.000 6.697 103 I HA -0.389 3.781 4.170 0.001 0.000 0.126 103 I C 0.859 176.983 176.117 0.011 0.000 1.764 103 I CA 0.564 61.865 61.300 0.002 0.000 2.245 103 I CB -1.683 36.311 38.000 -0.010 0.000 3.404 103 I HN 0.461 nan 8.210 nan 0.000 0.228 104 Q N 1.882 121.694 119.800 0.020 0.000 2.096 104 Q HA -0.264 4.077 4.340 0.001 0.000 0.208 104 Q C 1.629 177.647 176.000 0.031 0.000 0.993 104 Q CA 2.696 58.518 55.803 0.032 0.000 0.862 104 Q CB -0.327 28.432 28.738 0.034 0.000 0.915 104 Q HN 0.895 nan 8.270 nan 0.000 0.416 105 N N 0.237 118.951 118.700 0.024 0.000 2.132 105 N HA -0.189 4.552 4.740 0.001 0.000 0.191 105 N C 1.646 177.172 175.510 0.027 0.000 1.015 105 N CA 1.335 54.400 53.050 0.025 0.000 0.864 105 N CB 0.031 38.530 38.487 0.021 0.000 1.006 105 N HN 0.216 nan 8.380 nan 0.000 0.430 106 K N 0.316 120.728 120.400 0.021 0.000 2.141 106 K HA 0.106 4.426 4.320 0.001 0.000 0.202 106 K C 2.005 178.626 176.600 0.035 0.000 1.045 106 K CA 0.275 56.573 56.287 0.019 0.000 0.971 106 K CB -0.107 32.391 32.500 -0.004 0.000 0.795 106 K HN 0.078 nan 8.250 nan 0.000 0.459 107 L N 1.255 122.494 121.223 0.027 0.000 2.046 107 L HA -0.220 4.120 4.340 0.001 0.000 0.208 107 L C 2.552 179.468 176.870 0.078 0.000 1.077 107 L CA 1.151 56.024 54.840 0.055 0.000 0.747 107 L CB -0.521 41.556 42.059 0.030 0.000 0.896 107 L HN 0.227 nan 8.230 nan 0.000 0.432 108 A N 0.708 123.555 122.820 0.045 0.000 1.859 108 A HA -0.233 4.088 4.320 0.001 0.000 0.218 108 A C -0.074 177.499 177.584 -0.018 0.000 1.209 108 A CA 2.376 54.428 52.037 0.025 0.000 0.639 108 A CB -2.103 16.932 19.000 0.058 0.000 0.835 108 A HN 0.292 nan 8.150 nan 0.000 0.450 109 P HA -0.182 nan 4.420 nan 0.000 0.216 109 P C 1.439 178.741 177.300 0.004 0.000 1.150 109 P CA 1.375 64.483 63.100 0.013 0.000 0.843 109 P CB -0.157 31.583 31.700 0.066 0.000 0.787 110 F N 0.101 120.000 119.950 -0.085 0.000 2.102 110 F HA -0.177 4.351 4.527 0.001 0.000 0.298 110 F C 2.007 177.712 175.800 -0.158 0.000 1.105 110 F CA 1.469 59.413 58.000 -0.093 0.000 1.239 110 F CB -0.879 38.071 39.000 -0.083 0.000 0.991 110 F HN -0.219 nan 8.300 nan 0.000 0.474 111 I N 0.264 120.657 120.570 -0.295 0.000 2.226 111 I HA -0.319 3.852 4.170 0.001 0.000 0.245 111 I C 2.711 178.488 176.117 -0.567 0.000 1.100 111 I CA 1.188 62.150 61.300 -0.563 0.000 1.374 111 I CB -1.048 36.497 38.000 -0.758 0.000 1.057 111 I HN 0.263 nan 8.210 nan 0.000 0.413 112 A N 0.791 123.359 122.820 -0.419 0.000 1.865 112 A HA -0.291 4.030 4.320 0.001 0.000 0.217 112 A C 2.292 179.679 177.584 -0.328 0.000 1.191 112 A CA 2.166 53.997 52.037 -0.344 0.000 0.623 112 A CB -0.543 18.235 19.000 -0.370 0.000 0.826 112 A HN 0.229 nan 8.150 nan 0.000 0.444 113 K N -0.388 119.848 120.400 -0.275 0.000 2.009 113 K HA -0.133 4.188 4.320 0.001 0.000 0.210 113 K C 2.218 178.699 176.600 -0.198 0.000 1.049 113 K CA 1.561 57.767 56.287 -0.135 0.000 0.929 113 K CB -0.186 32.270 32.500 -0.073 0.000 0.714 113 K HN 0.330 nan 8.250 nan 0.000 0.440 114 R N -0.022 120.253 120.500 -0.374 0.000 2.081 114 R HA -0.097 4.243 4.340 0.001 0.000 0.235 114 R C 2.474 178.639 176.300 -0.225 0.000 1.131 114 R CA 1.556 57.449 56.100 -0.346 0.000 0.960 114 R CB -0.595 29.383 30.300 -0.536 0.000 0.856 114 R HN 0.298 nan 8.270 nan 0.000 0.436 115 R N 0.277 120.635 120.500 -0.236 0.000 2.093 115 R HA -0.043 4.298 4.340 0.001 0.000 0.224 115 R C 1.871 178.133 176.300 -0.063 0.000 1.101 115 R CA 1.382 57.398 56.100 -0.141 0.000 0.979 115 R CB -0.139 30.075 30.300 -0.143 0.000 0.877 115 R HN 0.092 nan 8.270 nan 0.000 0.441 116 T N 1.512 116.033 114.554 -0.054 0.000 2.653 116 T HA -0.173 4.178 4.350 0.001 0.000 0.267 116 T C -1.206 173.512 174.700 0.030 0.000 1.037 116 T CA 2.137 64.249 62.100 0.020 0.000 1.159 116 T CB -0.941 67.969 68.868 0.070 0.000 0.859 116 T HN 0.324 nan 8.240 nan 0.000 0.449 117 P HA -0.126 nan 4.420 nan 0.000 0.214 117 P C 1.578 178.867 177.300 -0.018 0.000 1.163 117 P CA 1.483 64.582 63.100 -0.002 0.000 0.883 117 P CB -0.133 31.558 31.700 -0.016 0.000 0.788 118 K N -0.462 119.914 120.400 -0.039 0.000 2.097 118 K HA -0.115 4.206 4.320 0.001 0.000 0.206 118 K C 1.791 178.330 176.600 -0.102 0.000 1.049 118 K CA 1.627 57.873 56.287 -0.067 0.000 0.933 118 K CB -0.930 31.528 32.500 -0.071 0.000 0.717 118 K HN -0.004 nan 8.250 nan 0.000 0.442 119 I N 2.247 122.782 120.570 -0.057 0.000 2.315 119 I HA -0.189 3.982 4.170 0.001 0.000 0.248 119 I C 2.507 178.636 176.117 0.020 0.000 1.117 119 I CA 1.358 62.625 61.300 -0.055 0.000 1.404 119 I CB -1.387 36.661 38.000 0.080 0.000 1.071 119 I HN 0.344 nan 8.210 nan 0.000 0.419 120 Q N 0.358 120.199 119.800 0.069 0.000 2.061 120 Q HA -0.275 4.066 4.340 0.001 0.000 0.204 120 Q C 2.185 178.209 176.000 0.039 0.000 0.984 120 Q CA 1.975 57.835 55.803 0.095 0.000 0.846 120 Q CB -0.184 28.588 28.738 0.057 0.000 0.902 120 Q HN 0.368 nan 8.270 nan 0.000 0.421 121 E N 0.959 121.143 120.200 -0.028 0.000 2.110 121 E HA -0.212 4.139 4.350 0.001 0.000 0.193 121 E C 1.824 178.342 176.600 -0.137 0.000 0.988 121 E CA 1.513 57.880 56.400 -0.055 0.000 0.804 121 E CB 0.009 29.675 29.700 -0.056 0.000 0.745 121 E HN 0.311 nan 8.360 nan 0.000 0.458 122 Q N -1.103 118.510 119.800 -0.312 0.000 2.020 122 Q HA -0.166 4.175 4.340 0.001 0.000 0.202 122 Q C 2.095 177.861 176.000 -0.391 0.000 0.982 122 Q CA 1.790 57.181 55.803 -0.686 0.000 0.838 122 Q CB -0.345 27.758 28.738 -1.059 0.000 0.899 122 Q HN 0.462 nan 8.270 nan 0.000 0.423 123 Y N 0.272 120.456 120.300 -0.192 0.000 2.193 123 Y HA -0.277 4.274 4.550 0.001 0.000 0.285 123 Y C 2.589 178.458 175.900 -0.052 0.000 1.166 123 Y CA 1.272 59.312 58.100 -0.099 0.000 1.181 123 Y CB -0.014 38.393 38.460 -0.090 0.000 0.976 123 Y HN 0.080 nan 8.280 nan 0.000 0.520 124 R N 0.342 120.899 120.500 0.096 0.000 2.092 124 R HA -0.151 4.189 4.340 0.001 0.000 0.231 124 R C 2.186 178.522 176.300 0.060 0.000 1.119 124 R CA 0.990 57.128 56.100 0.064 0.000 0.970 124 R CB 0.000 30.322 30.300 0.036 0.000 0.864 124 R HN 0.133 nan 8.270 nan 0.000 0.440 125 R N 0.906 121.438 120.500 0.053 0.000 2.127 125 R HA -0.129 4.212 4.340 0.001 0.000 0.238 125 R C 1.865 178.231 176.300 0.110 0.000 1.134 125 R CA 1.315 57.475 56.100 0.100 0.000 0.975 125 R CB -0.493 29.931 30.300 0.206 0.000 0.865 125 R HN 0.503 nan 8.270 nan 0.000 0.447 126 I N -3.826 116.811 120.570 0.112 0.000 3.805 126 I HA 0.428 4.599 4.170 0.001 0.000 0.337 126 I C 0.704 176.881 176.117 0.100 0.000 1.539 126 I CA 0.365 61.731 61.300 0.111 0.000 1.176 126 I CB 0.682 38.758 38.000 0.127 0.000 1.248 126 I HN 0.138 nan 8.210 nan 0.000 0.437 127 G N 1.106 109.953 108.800 0.079 0.000 2.352 127 G HA2 -0.099 3.861 3.960 0.001 0.000 0.204 127 G HA3 -0.099 3.861 3.960 0.001 0.000 0.204 127 G C 0.966 175.895 174.900 0.049 0.000 1.004 127 G CA -0.385 44.749 45.100 0.058 0.000 0.648 127 G HN 1.393 nan 8.290 nan 0.000 0.491 128 G N -0.918 107.927 108.800 0.076 0.000 2.175 128 G HA2 0.546 4.506 3.960 0.001 0.000 0.182 128 G HA3 0.546 4.506 3.960 0.001 0.000 0.182 128 G C 1.259 176.162 174.900 0.005 0.000 1.003 128 G CA 0.832 45.960 45.100 0.046 0.000 0.666 128 G HN 2.629 nan 8.290 nan 0.000 0.506 129 G N -1.304 107.521 108.800 0.042 0.000 2.313 129 G HA2 0.593 4.553 3.960 0.001 0.000 0.296 129 G HA3 0.593 4.553 3.960 0.001 0.000 0.296 129 G C -0.647 174.238 174.900 -0.025 0.000 1.356 129 G CA 0.548 45.555 45.100 -0.155 0.000 0.833 129 G HN 1.553 nan 8.290 nan 0.000 0.552 130 S N -0.336 115.242 115.700 -0.203 0.000 2.513 130 S HA 0.609 5.079 4.470 0.001 0.000 0.276 130 S C -1.399 173.219 174.600 0.029 0.000 1.254 130 S CA -1.099 57.117 58.200 0.026 0.000 1.053 130 S CB 1.465 64.629 63.200 -0.060 0.000 0.958 130 S HN 0.266 nan 8.310 nan 0.000 0.491 131 P HA 0.149 nan 4.420 nan 0.000 0.241 131 P C 1.361 178.753 177.300 0.153 0.000 1.191 131 P CA 0.010 63.150 63.100 0.066 0.000 0.771 131 P CB 0.044 31.831 31.700 0.144 0.000 0.929 132 I N 0.225 120.927 120.570 0.219 0.000 2.181 132 I HA -0.369 3.802 4.170 0.001 0.000 0.247 132 I C 2.179 178.515 176.117 0.365 0.000 1.081 132 I CA 1.739 63.204 61.300 0.275 0.000 1.340 132 I CB 0.050 38.094 38.000 0.072 0.000 1.036 132 I HN -0.054 nan 8.210 nan 0.000 0.417 133 K N 0.886 121.477 120.400 0.318 0.000 2.025 133 K HA -0.184 4.136 4.320 0.001 0.000 0.207 133 K C 2.102 178.805 176.600 0.173 0.000 1.049 133 K CA 1.745 58.252 56.287 0.367 0.000 0.933 133 K CB -0.150 32.517 32.500 0.279 0.000 0.714 133 K HN 0.367 nan 8.250 nan 0.000 0.438 134 I N -0.307 120.283 120.570 0.032 0.000 2.163 134 I HA -0.305 3.866 4.170 0.001 0.000 0.243 134 I C 2.022 178.095 176.117 -0.073 0.000 1.085 134 I CA 1.655 62.885 61.300 -0.118 0.000 1.347 134 I CB -0.366 37.423 38.000 -0.351 0.000 1.044 134 I HN 0.382 nan 8.210 nan 0.000 0.408 135 W N 0.623 121.963 121.300 0.066 0.000 2.388 135 W HA -0.147 4.513 4.660 0.001 0.000 0.294 135 W C 2.711 179.266 176.519 0.059 0.000 1.212 135 W CA 0.868 58.243 57.345 0.050 0.000 1.271 135 W CB -0.574 28.906 29.460 0.033 0.000 1.126 135 W HN -0.008 nan 8.180 nan 0.000 0.535 136 T N -0.630 114.117 114.554 0.321 0.000 2.867 136 T HA -0.164 4.186 4.350 0.001 0.000 0.268 136 T C 1.797 176.500 174.700 0.006 0.000 1.057 136 T CA 1.647 63.864 62.100 0.195 0.000 1.136 136 T CB -0.385 68.620 68.868 0.228 0.000 0.874 136 T HN 0.000 nan 8.240 nan 0.000 0.466 137 S N 1.135 116.849 115.700 0.023 0.000 2.335 137 S HA -0.030 4.440 4.470 0.001 0.000 0.217 137 S C 2.077 176.598 174.600 -0.132 0.000 1.032 137 S CA 0.868 59.029 58.200 -0.065 0.000 0.985 137 S CB -0.170 63.081 63.200 0.086 0.000 0.896 137 S HN 0.473 nan 8.310 nan 0.000 0.445 138 K N 1.096 121.499 120.400 0.004 0.000 2.127 138 K HA -0.210 4.110 4.320 0.001 0.000 0.208 138 K C 2.396 179.003 176.600 0.011 0.000 1.047 138 K CA 1.542 57.852 56.287 0.039 0.000 0.927 138 K CB -0.240 32.344 32.500 0.141 0.000 0.716 138 K HN 0.464 nan 8.250 nan 0.000 0.450 139 Q N -0.531 119.287 119.800 0.030 0.000 2.046 139 Q HA -0.103 4.237 4.340 0.001 0.000 0.200 139 Q C 2.378 178.268 176.000 -0.184 0.000 0.975 139 Q CA 1.408 57.219 55.803 0.015 0.000 0.836 139 Q CB -0.290 28.537 28.738 0.148 0.000 0.896 139 Q HN 0.467 nan 8.270 nan 0.000 0.428 140 G N 1.608 110.137 108.800 -0.453 0.000 2.446 140 G HA2 -0.298 3.663 3.960 0.001 0.000 0.217 140 G HA3 -0.298 3.663 3.960 0.001 0.000 0.217 140 G C 1.120 175.733 174.900 -0.478 0.000 1.168 140 G CA 1.053 45.674 45.100 -0.799 0.000 0.771 140 G HN 0.378 nan 8.290 nan 0.000 0.551 141 E N 0.309 120.294 120.200 -0.359 0.000 2.058 141 E HA -0.095 4.256 4.350 0.001 0.000 0.194 141 E C 2.774 179.362 176.600 -0.020 0.000 0.997 141 E CA 0.765 57.154 56.400 -0.018 0.000 0.801 141 E CB -0.542 29.180 29.700 0.037 0.000 0.746 141 E HN 0.383 nan 8.360 nan 0.000 0.450 142 G N 1.721 110.492 108.800 -0.048 0.000 2.446 142 G HA2 -0.320 3.641 3.960 0.001 0.000 0.217 142 G HA3 -0.320 3.641 3.960 0.001 0.000 0.217 142 G C 1.571 176.437 174.900 -0.056 0.000 1.168 142 G CA 1.028 46.108 45.100 -0.033 0.000 0.771 142 G HN 0.151 nan 8.290 nan 0.000 0.551 143 M N 0.294 119.838 119.600 -0.093 0.000 2.080 143 M HA -0.105 4.376 4.480 0.001 0.000 0.260 143 M C 2.541 178.794 176.300 -0.078 0.000 1.068 143 M CA 1.539 56.775 55.300 -0.106 0.000 1.109 143 M CB -0.173 32.360 32.600 -0.112 0.000 1.342 143 M HN 0.113 nan 8.290 nan 0.000 0.405 144 V N 1.117 121.021 119.914 -0.016 0.000 2.295 144 V HA -0.306 3.815 4.120 0.001 0.000 0.246 144 V C 2.245 178.351 176.094 0.020 0.000 1.049 144 V CA 2.078 64.397 62.300 0.032 0.000 1.024 144 V CB -0.848 31.053 31.823 0.130 0.000 0.648 144 V HN 0.510 nan 8.190 nan 0.000 0.447 145 K N -0.013 120.398 120.400 0.018 0.000 2.063 145 K HA -0.158 4.162 4.320 0.001 0.000 0.208 145 K C 2.061 178.661 176.600 -0.000 0.000 1.048 145 K CA 1.488 57.786 56.287 0.018 0.000 0.928 145 K CB -0.389 32.119 32.500 0.013 0.000 0.713 145 K HN 0.382 nan 8.250 nan 0.000 0.442 146 L N 0.813 122.017 121.223 -0.031 0.000 2.217 146 L HA -0.111 4.229 4.340 0.001 0.000 0.211 146 L C 2.325 179.158 176.870 -0.063 0.000 1.107 146 L CA 0.640 55.453 54.840 -0.046 0.000 0.783 146 L CB -0.341 41.678 42.059 -0.067 0.000 0.919 146 L HN 0.159 nan 8.230 nan 0.000 0.442 147 L N -0.439 120.709 121.223 -0.126 0.000 2.072 147 L HA -0.158 4.182 4.340 0.001 0.000 0.205 147 L C 1.930 178.759 176.870 -0.069 0.000 1.079 147 L CA 0.916 55.592 54.840 -0.273 0.000 0.752 147 L CB -0.456 41.139 42.059 -0.774 0.000 0.906 147 L HN 0.222 nan 8.230 nan 0.000 0.436 148 D N -0.309 120.147 120.400 0.095 0.000 2.354 148 D HA -0.145 4.495 4.640 0.001 0.000 0.216 148 D C 1.955 178.326 176.300 0.119 0.000 0.970 148 D CA 0.777 54.907 54.000 0.217 0.000 0.905 148 D CB 0.143 41.041 40.800 0.162 0.000 0.903 148 D HN 0.333 nan 8.370 nan 0.000 0.508 149 E N -0.239 120.003 120.200 0.070 0.000 2.121 149 E HA 0.118 4.468 4.350 0.001 0.000 0.194 149 E C 2.497 179.130 176.600 0.056 0.000 0.940 149 E CA -0.103 56.325 56.400 0.047 0.000 0.884 149 E CB -0.506 29.203 29.700 0.015 0.000 0.874 149 E HN 0.217 nan 8.360 nan 0.000 0.471 150 L N 0.732 121.979 121.223 0.040 0.000 2.043 150 L HA -0.098 4.242 4.340 0.001 0.000 0.212 150 L C 1.366 178.384 176.870 0.246 0.000 1.075 150 L CA 1.099 55.951 54.840 0.020 0.000 0.752 150 L CB -0.149 41.848 42.059 -0.104 0.000 0.891 150 L HN -0.039 nan 8.230 nan 0.000 0.432 151 S N -1.335 114.557 115.700 0.321 0.000 2.259 151 S HA 0.325 4.795 4.470 0.001 0.000 0.181 151 S C -1.881 172.837 174.600 0.196 0.000 1.589 151 S CA -1.334 57.020 58.200 0.257 0.000 1.234 151 S CB 0.846 64.060 63.200 0.022 0.000 1.119 151 S HN -0.141 nan 8.310 nan 0.000 0.458 152 P HA -0.074 nan 4.420 nan 0.000 0.220 152 P C 1.282 178.603 177.300 0.035 0.000 1.148 152 P CA 0.809 63.959 63.100 0.084 0.000 0.803 152 P CB 0.123 31.857 31.700 0.056 0.000 0.782 153 N N -0.571 118.146 118.700 0.028 0.000 2.061 153 N HA -0.123 4.618 4.740 0.001 0.000 0.193 153 N C 1.299 176.780 175.510 -0.049 0.000 1.030 153 N CA 2.118 55.161 53.050 -0.011 0.000 0.856 153 N CB -1.457 37.022 38.487 -0.013 0.000 1.023 153 N HN 0.264 nan 8.380 nan 0.000 0.424 154 T N -0.109 114.414 114.554 -0.051 0.000 3.427 154 T HA 0.411 4.762 4.350 0.001 0.000 0.256 154 T C 1.005 175.495 174.700 -0.350 0.000 1.172 154 T CA 0.395 62.406 62.100 -0.149 0.000 1.018 154 T CB -0.620 68.241 68.868 -0.011 0.000 0.981 154 T HN 0.469 nan 8.240 nan 0.000 0.555 155 A N 2.062 124.756 122.820 -0.210 0.000 5.989 155 A HA -0.136 4.185 4.320 0.001 0.000 0.346 155 A C -2.104 175.289 177.584 -0.318 0.000 1.838 155 A CA -0.178 51.745 52.037 -0.191 0.000 0.926 155 A CB -2.085 16.834 19.000 -0.135 0.000 1.300 155 A HN 0.458 nan 8.150 nan 0.000 0.441 156 P HA 0.202 nan 4.420 nan 0.000 0.258 156 P C -0.527 176.646 177.300 -0.213 0.000 1.172 156 P CA 1.153 64.173 63.100 -0.134 0.000 0.762 156 P CB -0.072 31.586 31.700 -0.071 0.000 0.764 157 H N 1.830 120.905 119.070 0.008 0.000 2.479 157 H HA 0.546 5.103 4.556 0.001 0.000 0.335 157 H C 0.338 175.671 175.328 0.009 0.000 1.142 157 H CA -0.394 55.667 56.048 0.022 0.000 1.234 157 H CB 1.398 31.178 29.762 0.031 0.000 1.503 157 H HN 0.219 nan 8.280 nan 0.000 0.510 158 K N 2.514 122.995 120.400 0.134 0.000 2.535 158 K HA 0.208 4.529 4.320 0.001 0.000 0.250 158 K C -1.513 175.035 176.600 -0.087 0.000 0.948 158 K CA -0.888 55.352 56.287 -0.079 0.000 0.796 158 K CB 1.166 33.534 32.500 -0.219 0.000 1.216 158 K HN 0.616 nan 8.250 nan 0.000 0.432 159 Y N 1.580 121.757 120.300 -0.205 0.000 2.352 159 Y HA 0.566 5.117 4.550 0.001 0.000 0.326 159 Y C -1.539 174.179 175.900 -0.303 0.000 1.166 159 Y CA -0.749 57.298 58.100 -0.089 0.000 1.182 159 Y CB 0.737 39.181 38.460 -0.026 0.000 1.216 159 Y HN 0.351 nan 8.280 nan 0.000 0.474 160 Y N 3.875 124.242 120.300 0.112 0.000 2.373 160 Y HA 0.469 5.020 4.550 0.001 0.000 0.336 160 Y C -0.464 175.487 175.900 0.085 0.000 0.979 160 Y CA -1.435 56.664 58.100 -0.002 0.000 1.080 160 Y CB 1.498 39.955 38.460 -0.005 0.000 1.190 160 Y HN 0.596 nan 8.280 nan 0.000 0.446 161 I N 3.083 123.730 120.570 0.129 0.000 2.452 161 I HA 0.311 4.481 4.170 0.001 0.000 0.287 161 I C 0.734 176.782 176.117 -0.115 0.000 1.079 161 I CA 0.132 61.379 61.300 -0.088 0.000 1.387 161 I CB 0.726 38.529 38.000 -0.329 0.000 1.404 161 I HN 0.927 nan 8.210 nan 0.000 0.522 162 G N 7.354 116.110 108.800 -0.073 0.000 3.678 162 G HA2 0.415 4.376 3.960 0.001 0.000 0.344 162 G HA3 0.415 4.376 3.960 0.001 0.000 0.344 162 G C -0.434 174.543 174.900 0.129 0.000 1.450 162 G CA -0.351 44.769 45.100 0.034 0.000 1.078 162 G HN 0.434 nan 8.290 nan 0.000 0.474 163 F N 0.613 120.594 119.950 0.051 0.000 2.429 163 F HA 0.239 4.767 4.527 0.001 0.000 0.348 163 F C 1.780 177.547 175.800 -0.056 0.000 1.109 163 F CA -1.191 56.816 58.000 0.012 0.000 1.232 163 F CB 1.703 40.723 39.000 0.034 0.000 1.157 163 F HN 0.325 nan 8.300 nan 0.000 0.564 164 R N 1.997 122.510 120.500 0.021 0.000 2.073 164 R HA -0.103 4.238 4.340 0.001 0.000 0.229 164 R C 0.549 176.579 176.300 -0.449 0.000 1.120 164 R CA 1.789 57.679 56.100 -0.351 0.000 0.967 164 R CB -0.401 29.449 30.300 -0.750 0.000 0.862 164 R HN 0.697 nan 8.270 nan 0.000 0.436 165 Y N -0.994 119.386 120.300 0.134 0.000 2.641 165 Y HA 0.317 4.867 4.550 0.001 0.000 0.248 165 Y C -0.090 175.904 175.900 0.156 0.000 1.170 165 Y CA -0.619 57.541 58.100 0.100 0.000 1.201 165 Y CB 0.914 39.360 38.460 -0.023 0.000 1.232 165 Y HN -0.140 nan 8.280 nan 0.000 0.537 166 V N -4.403 115.628 119.914 0.195 0.000 3.206 166 V HA 0.503 4.624 4.120 0.001 0.000 0.305 166 V C -0.794 175.330 176.094 0.050 0.000 1.257 166 V CA -1.271 61.076 62.300 0.079 0.000 1.057 166 V CB 1.784 33.667 31.823 0.099 0.000 1.075 166 V HN -0.033 nan 8.190 nan 0.000 0.443 167 H N 1.455 120.641 119.070 0.193 0.000 2.690 167 H HA 0.463 5.019 4.556 0.001 0.000 0.314 167 H C -2.446 172.987 175.328 0.175 0.000 1.069 167 H CA -1.666 54.471 56.048 0.149 0.000 1.436 167 H CB 1.124 30.945 29.762 0.099 0.000 1.462 167 H HN 0.533 nan 8.280 nan 0.000 0.511 168 P HA 0.088 nan 4.420 nan 0.000 0.270 168 P C 0.013 177.403 177.300 0.151 0.000 1.242 168 P CA -0.107 63.081 63.100 0.147 0.000 0.768 168 P CB 0.461 32.165 31.700 0.007 0.000 0.820 169 L N 2.335 123.655 121.223 0.161 0.000 2.375 169 L HA 0.158 4.499 4.340 0.001 0.000 0.271 169 L C 1.797 178.707 176.870 0.066 0.000 1.107 169 L CA -0.253 54.650 54.840 0.106 0.000 0.806 169 L CB 0.320 42.435 42.059 0.093 0.000 1.146 169 L HN 0.381 nan 8.230 nan 0.000 0.447 170 T N 0.158 114.740 114.554 0.047 0.000 2.714 170 T HA -0.229 4.122 4.350 0.001 0.000 0.268 170 T C 1.459 176.116 174.700 -0.071 0.000 1.036 170 T CA 2.008 64.117 62.100 0.015 0.000 1.148 170 T CB -0.160 68.719 68.868 0.017 0.000 0.856 170 T HN 0.603 nan 8.240 nan 0.000 0.462 171 E N 0.967 121.128 120.200 -0.065 0.000 2.152 171 E HA -0.059 4.292 4.350 0.001 0.000 0.192 171 E C 2.286 178.768 176.600 -0.196 0.000 0.983 171 E CA 0.843 57.135 56.400 -0.179 0.000 0.818 171 E CB -0.160 29.573 29.700 0.055 0.000 0.758 171 E HN 0.607 nan 8.360 nan 0.000 0.467 172 E N 0.783 120.959 120.200 -0.040 0.000 2.072 172 E HA -0.132 4.218 4.350 0.001 0.000 0.191 172 E C 2.134 178.705 176.600 -0.048 0.000 0.985 172 E CA 0.935 57.332 56.400 -0.006 0.000 0.801 172 E CB -0.169 29.576 29.700 0.076 0.000 0.750 172 E HN 0.285 nan 8.360 nan 0.000 0.452 173 A N 1.396 124.192 122.820 -0.040 0.000 1.902 173 A HA -0.161 4.160 4.320 0.001 0.000 0.217 173 A C 2.191 179.691 177.584 -0.139 0.000 1.181 173 A CA 1.008 53.030 52.037 -0.026 0.000 0.623 173 A CB -0.581 18.443 19.000 0.041 0.000 0.818 173 A HN 0.118 nan 8.150 nan 0.000 0.443 174 I N -0.593 119.843 120.570 -0.224 0.000 2.113 174 I HA -0.280 3.891 4.170 0.001 0.000 0.238 174 I C 2.532 178.479 176.117 -0.282 0.000 1.070 174 I CA 1.739 62.867 61.300 -0.287 0.000 1.332 174 I CB -0.692 36.889 38.000 -0.699 0.000 1.044 174 I HN 0.426 nan 8.210 nan 0.000 0.402 175 E N 0.680 120.673 120.200 -0.345 0.000 2.048 175 E HA -0.354 3.997 4.350 0.001 0.000 0.202 175 E C 1.990 178.557 176.600 -0.055 0.000 1.021 175 E CA 2.208 58.542 56.400 -0.110 0.000 0.825 175 E CB -0.203 29.478 29.700 -0.031 0.000 0.756 175 E HN 0.455 nan 8.360 nan 0.000 0.454 176 E N 0.815 120.980 120.200 -0.057 0.000 2.048 176 E HA -0.259 4.092 4.350 0.001 0.000 0.202 176 E C 2.042 178.606 176.600 -0.060 0.000 1.021 176 E CA 2.036 58.430 56.400 -0.010 0.000 0.825 176 E CB -0.219 29.517 29.700 0.060 0.000 0.756 176 E HN 0.214 nan 8.360 nan 0.000 0.454 177 M N -0.209 119.234 119.600 -0.262 0.000 2.082 177 M HA -0.186 4.294 4.480 0.001 0.000 0.258 177 M C 2.425 178.634 176.300 -0.152 0.000 1.069 177 M CA 2.017 57.061 55.300 -0.427 0.000 1.102 177 M CB -0.317 31.906 32.600 -0.628 0.000 1.336 177 M HN 0.118 nan 8.290 nan 0.000 0.404 178 E N 0.396 120.563 120.200 -0.056 0.000 2.051 178 E HA -0.206 4.145 4.350 0.001 0.000 0.192 178 E C 1.959 178.573 176.600 0.024 0.000 0.991 178 E CA 1.482 57.902 56.400 0.033 0.000 0.799 178 E CB -0.129 29.640 29.700 0.114 0.000 0.748 178 E HN 0.300 nan 8.360 nan 0.000 0.449 179 R N 0.401 120.912 120.500 0.019 0.000 2.105 179 R HA -0.160 4.181 4.340 0.001 0.000 0.239 179 R C 0.840 177.154 176.300 0.023 0.000 1.135 179 R CA 1.872 57.987 56.100 0.026 0.000 0.967 179 R CB -0.166 30.150 30.300 0.027 0.000 0.861 179 R HN 0.107 nan 8.270 nan 0.000 0.442 180 D N -0.149 120.265 120.400 0.024 0.000 2.378 180 D HA 0.058 4.699 4.640 0.001 0.000 0.227 180 D C 0.573 176.882 176.300 0.015 0.000 1.012 180 D CA 1.093 55.116 54.000 0.037 0.000 0.905 180 D CB -0.038 40.819 40.800 0.095 0.000 0.895 180 D HN 0.522 nan 8.370 nan 0.000 0.532 181 G N 1.213 110.015 108.800 0.004 0.000 2.395 181 G HA2 -0.321 3.639 3.960 0.001 0.000 0.300 181 G HA3 -0.321 3.639 3.960 0.001 0.000 0.300 181 G C 0.314 175.201 174.900 -0.022 0.000 0.998 181 G CA 0.043 45.140 45.100 -0.004 0.000 1.046 181 G HN 0.339 nan 8.290 nan 0.000 0.513 182 L N -1.095 120.102 121.223 -0.043 0.000 2.476 182 L HA 0.249 4.589 4.340 0.001 0.000 0.264 182 L C 1.766 178.585 176.870 -0.086 0.000 1.224 182 L CA 0.012 54.813 54.840 -0.065 0.000 0.821 182 L CB 0.436 42.434 42.059 -0.102 0.000 1.101 182 L HN 0.370 nan 8.230 nan 0.000 0.488 183 E N 0.416 120.561 120.200 -0.091 0.000 2.099 183 E HA 0.061 4.412 4.350 0.001 0.000 0.191 183 E C 0.369 176.892 176.600 -0.130 0.000 0.962 183 E CA 0.290 56.633 56.400 -0.094 0.000 0.826 183 E CB 0.491 30.145 29.700 -0.078 0.000 0.788 183 E HN 0.363 nan 8.360 nan 0.000 0.461 184 R N 0.245 120.661 120.500 -0.142 0.000 2.670 184 R HA 0.579 4.920 4.340 0.001 0.000 0.289 184 R C -1.753 174.396 176.300 -0.251 0.000 0.965 184 R CA -0.344 55.654 56.100 -0.171 0.000 0.899 184 R CB 1.808 32.049 30.300 -0.097 0.000 1.173 184 R HN 0.018 nan 8.270 nan 0.000 0.456 185 A N 5.337 127.897 122.820 -0.433 0.000 2.343 185 A HA 0.584 4.905 4.320 0.001 0.000 0.316 185 A C -0.856 176.541 177.584 -0.313 0.000 1.104 185 A CA -0.736 50.896 52.037 -0.675 0.000 0.768 185 A CB 0.858 18.795 19.000 -1.771 0.000 1.213 185 A HN 0.713 nan 8.150 nan 0.000 0.456 186 I N 2.605 123.156 120.570 -0.033 0.000 2.420 186 I HA 0.370 4.540 4.170 0.001 0.000 0.282 186 I C 0.614 176.955 176.117 0.373 0.000 1.019 186 I CA -0.436 61.002 61.300 0.230 0.000 1.130 186 I CB 1.793 39.893 38.000 0.168 0.000 1.262 186 I HN 0.740 nan 8.210 nan 0.000 0.454 187 A N 7.401 130.586 122.820 0.609 0.000 2.475 187 A HA 0.217 4.538 4.320 0.001 0.000 0.293 187 A C -0.533 177.300 177.584 0.415 0.000 1.252 187 A CA 0.178 52.563 52.037 0.581 0.000 0.920 187 A CB -0.374 19.002 19.000 0.627 0.000 1.125 187 A HN 0.723 nan 8.150 nan 0.000 0.528 188 F N 3.952 124.014 119.950 0.186 0.000 2.293 188 F HA 0.258 4.785 4.527 0.001 0.000 0.370 188 F C 0.872 176.789 175.800 0.197 0.000 1.090 188 F CA -0.676 57.390 58.000 0.109 0.000 1.133 188 F CB 0.678 39.696 39.000 0.030 0.000 1.360 188 F HN 0.512 nan 8.300 nan 0.000 0.489 189 T N 4.120 118.882 114.554 0.346 0.000 2.916 189 T HA -0.012 4.339 4.350 0.001 0.000 0.303 189 T C 0.935 175.706 174.700 0.118 0.000 1.025 189 T CA -0.241 62.007 62.100 0.248 0.000 1.142 189 T CB 0.903 70.005 68.868 0.390 0.000 0.947 189 T HN 0.656 nan 8.240 nan 0.000 0.544 190 Q N 3.430 123.205 119.800 -0.041 0.000 2.365 190 Q HA 0.082 4.423 4.340 0.001 0.000 0.203 190 Q C -0.665 175.294 176.000 -0.069 0.000 0.929 190 Q CA 0.387 56.169 55.803 -0.035 0.000 0.948 190 Q CB 0.094 28.780 28.738 -0.087 0.000 1.043 190 Q HN 0.762 nan 8.270 nan 0.000 0.505 191 Y N 0.719 121.086 120.300 0.111 0.000 2.518 191 Y HA 0.165 4.715 4.550 0.001 0.000 0.344 191 Y C -1.374 174.381 175.900 -0.241 0.000 0.982 191 Y CA -2.227 55.880 58.100 0.013 0.000 1.234 191 Y CB 0.973 39.471 38.460 0.064 0.000 1.114 191 Y HN 0.053 nan 8.280 nan 0.000 0.515 192 P HA -0.181 nan 4.420 nan 0.000 0.216 192 P C -0.416 176.646 177.300 -0.397 0.000 1.150 192 P CA 1.460 63.933 63.100 -1.046 0.000 0.843 192 P CB 0.273 31.416 31.700 -0.928 0.000 0.787 193 Q N -1.546 118.186 119.800 -0.114 0.000 2.271 193 Q HA 0.321 4.661 4.340 0.001 0.000 0.258 193 Q C -0.790 175.329 176.000 0.198 0.000 0.936 193 Q CA -0.664 55.138 55.803 -0.002 0.000 0.909 193 Q CB 0.399 29.032 28.738 -0.175 0.000 1.253 193 Q HN 0.119 nan 8.270 nan 0.000 0.440 194 Y N 1.319 121.679 120.300 0.100 0.000 2.442 194 Y HA 0.371 4.922 4.550 0.001 0.000 0.330 194 Y C -0.247 175.751 175.900 0.164 0.000 1.129 194 Y CA 0.441 58.615 58.100 0.123 0.000 1.365 194 Y CB 0.782 39.294 38.460 0.086 0.000 1.233 194 Y HN 0.597 nan 8.280 nan 0.000 0.529 195 S N 4.488 119.812 115.700 -0.628 0.000 2.548 195 S HA 0.258 4.729 4.470 0.001 0.000 0.276 195 S C 0.023 174.104 174.600 -0.867 0.000 1.129 195 S CA -0.885 56.999 58.200 -0.526 0.000 0.931 195 S CB 0.724 63.633 63.200 -0.485 0.000 1.068 195 S HN 0.946 nan 8.310 nan 0.000 0.480 196 C N 2.808 121.797 119.300 -0.518 0.000 2.449 196 C HA 0.061 4.521 4.460 0.001 0.000 0.283 196 C C 2.463 177.265 174.990 -0.314 0.000 1.453 196 C CA 0.820 59.630 59.018 -0.347 0.000 1.779 196 C CB -1.499 26.174 27.740 -0.111 0.000 1.779 196 C HN 0.854 nan 8.230 nan 0.000 0.546 197 S N 0.103 115.578 115.700 -0.375 0.000 2.458 197 S HA -0.062 4.409 4.470 0.001 0.000 0.223 197 S C 1.850 176.224 174.600 -0.377 0.000 1.019 197 S CA 1.504 59.508 58.200 -0.327 0.000 0.937 197 S CB -0.045 62.944 63.200 -0.352 0.000 0.788 197 S HN 0.897 nan 8.310 nan 0.000 0.511 198 T N -0.766 113.450 114.554 -0.563 0.000 3.587 198 T HA 0.073 4.423 4.350 0.001 0.000 0.221 198 T C 1.849 176.262 174.700 -0.479 0.000 0.921 198 T CA 0.896 62.532 62.100 -0.773 0.000 1.426 198 T CB -1.201 66.698 68.868 -1.615 0.000 1.340 198 T HN 0.069 nan 8.240 nan 0.000 0.423 199 T N 1.747 116.032 114.554 -0.449 0.000 2.720 199 T HA 0.019 4.370 4.350 0.001 0.000 0.268 199 T C 2.213 176.900 174.700 -0.022 0.000 1.037 199 T CA 1.653 63.748 62.100 -0.009 0.000 1.144 199 T CB -1.232 67.719 68.868 0.138 0.000 0.864 199 T HN 0.629 nan 8.240 nan 0.000 0.444 200 G N 0.387 109.027 108.800 -0.265 0.000 2.442 200 G HA2 -0.232 3.729 3.960 0.001 0.000 0.219 200 G HA3 -0.232 3.729 3.960 0.001 0.000 0.219 200 G C 1.866 176.761 174.900 -0.008 0.000 1.141 200 G CA 1.277 46.355 45.100 -0.036 0.000 0.763 200 G HN 0.526 nan 8.290 nan 0.000 0.554 201 S N -0.114 115.542 115.700 -0.072 0.000 2.371 201 S HA -0.056 4.415 4.470 0.001 0.000 0.224 201 S C 2.703 177.308 174.600 0.008 0.000 1.029 201 S CA 1.614 59.794 58.200 -0.034 0.000 0.978 201 S CB -0.341 62.821 63.200 -0.064 0.000 0.833 201 S HN 0.309 nan 8.310 nan 0.000 0.466 202 S N 1.553 117.273 115.700 0.033 0.000 2.368 202 S HA 0.006 4.476 4.470 0.001 0.000 0.225 202 S C 1.769 176.427 174.600 0.098 0.000 1.030 202 S CA 1.330 59.577 58.200 0.080 0.000 0.999 202 S CB -0.489 62.810 63.200 0.165 0.000 0.844 202 S HN 0.448 nan 8.310 nan 0.000 0.459 203 L N 1.600 122.895 121.223 0.120 0.000 1.994 203 L HA -0.159 4.181 4.340 0.001 0.000 0.208 203 L C 2.203 179.153 176.870 0.135 0.000 1.071 203 L CA 1.098 56.028 54.840 0.151 0.000 0.745 203 L CB -0.903 41.238 42.059 0.136 0.000 0.892 203 L HN 0.253 nan 8.230 nan 0.000 0.431 204 N N 0.534 119.295 118.700 0.103 0.000 2.137 204 N HA -0.212 4.528 4.740 0.001 0.000 0.190 204 N C 1.817 177.391 175.510 0.107 0.000 1.017 204 N CA 1.620 54.725 53.050 0.092 0.000 0.859 204 N CB -0.449 38.066 38.487 0.047 0.000 1.002 204 N HN 0.370 nan 8.380 nan 0.000 0.428 205 A N 1.273 124.133 122.820 0.066 0.000 1.883 205 A HA -0.121 4.200 4.320 0.001 0.000 0.217 205 A C 2.351 179.942 177.584 0.012 0.000 1.186 205 A CA 1.117 53.182 52.037 0.048 0.000 0.624 205 A CB -0.736 18.282 19.000 0.030 0.000 0.822 205 A HN 0.243 nan 8.150 nan 0.000 0.444 206 I N -2.048 118.496 120.570 -0.044 0.000 2.127 206 I HA -0.301 3.870 4.170 0.001 0.000 0.241 206 I C 2.507 178.432 176.117 -0.319 0.000 1.075 206 I CA 2.097 63.272 61.300 -0.208 0.000 1.334 206 I CB -0.566 37.236 38.000 -0.330 0.000 1.040 206 I HN 0.571 nan 8.210 nan 0.000 0.405 207 Y N 1.965 121.983 120.300 -0.470 0.000 2.128 207 Y HA -0.286 4.265 4.550 0.001 0.000 0.284 207 Y C 2.758 178.557 175.900 -0.168 0.000 1.154 207 Y CA 1.662 59.479 58.100 -0.472 0.000 1.149 207 Y CB -0.258 38.051 38.460 -0.251 0.000 0.976 207 Y HN -0.036 nan 8.280 nan 0.000 0.505 208 R N -1.193 119.341 120.500 0.056 0.000 2.096 208 R HA -0.230 4.111 4.340 0.001 0.000 0.235 208 R C 2.125 178.356 176.300 -0.115 0.000 1.127 208 R CA 1.630 57.734 56.100 0.007 0.000 0.968 208 R CB -0.834 29.525 30.300 0.099 0.000 0.861 208 R HN 0.511 nan 8.270 nan 0.000 0.440 209 Y N 0.362 120.530 120.300 -0.220 0.000 2.097 209 Y HA -0.316 4.235 4.550 0.002 0.000 0.282 209 Y C 1.709 177.395 175.900 -0.356 0.000 1.152 209 Y CA 1.659 59.584 58.100 -0.292 0.000 1.136 209 Y CB -0.453 37.769 38.460 -0.397 0.000 0.975 209 Y HN 0.016 nan 8.280 nan 0.000 0.498 210 Y N -0.158 119.992 120.300 -0.251 0.000 2.314 210 Y HA -0.168 4.383 4.550 0.001 0.000 0.293 210 Y C 2.706 178.411 175.900 -0.325 0.000 1.129 210 Y CA 1.501 59.440 58.100 -0.268 0.000 1.201 210 Y CB -0.555 37.840 38.460 -0.110 0.000 0.999 210 Y HN 0.266 nan 8.280 nan 0.000 0.541 211 N N -0.048 118.468 118.700 -0.306 0.000 2.188 211 N HA -0.186 4.555 4.740 0.001 0.000 0.184 211 N C 1.626 177.027 175.510 -0.183 0.000 1.018 211 N CA 0.978 53.841 53.050 -0.311 0.000 0.858 211 N CB 0.149 38.332 38.487 -0.507 0.000 0.989 211 N HN 0.355 nan 8.380 nan 0.000 0.426 212 Q N 0.749 120.427 119.800 -0.204 0.000 1.967 212 Q HA -0.060 4.280 4.340 0.001 0.000 0.202 212 Q C 2.342 178.240 176.000 -0.170 0.000 0.985 212 Q CA 0.942 56.649 55.803 -0.161 0.000 0.839 212 Q CB -0.885 27.750 28.738 -0.171 0.000 0.906 212 Q HN 0.225 nan 8.270 nan 0.000 0.423 213 V N 0.167 119.922 119.914 -0.264 0.000 2.568 213 V HA -0.155 3.966 4.120 0.001 0.000 0.253 213 V C 1.463 177.485 176.094 -0.121 0.000 1.072 213 V CA 1.513 63.682 62.300 -0.220 0.000 1.084 213 V CB -1.079 30.540 31.823 -0.340 0.000 0.676 213 V HN 0.703 nan 8.190 nan 0.000 0.469 214 G N 0.304 109.041 108.800 -0.104 0.000 2.160 214 G HA2 -0.282 3.679 3.960 0.001 0.000 0.251 214 G HA3 -0.282 3.679 3.960 0.001 0.000 0.251 214 G C 0.171 175.066 174.900 -0.008 0.000 1.008 214 G CA 0.363 45.434 45.100 -0.048 0.000 0.724 214 G HN 0.526 nan 8.290 nan 0.000 0.514 215 R N -0.770 119.745 120.500 0.025 0.000 2.873 215 R HA 0.615 4.955 4.340 0.001 0.000 0.264 215 R C -0.222 176.177 176.300 0.165 0.000 1.026 215 R CA -1.050 55.099 56.100 0.081 0.000 1.002 215 R CB 1.048 31.400 30.300 0.086 0.000 1.174 215 R HN -0.039 nan 8.270 nan 0.000 0.488 216 K N 1.692 122.158 120.400 0.110 0.000 2.118 216 K HA 0.359 4.680 4.320 0.001 0.000 0.267 216 K C -2.360 174.281 176.600 0.069 0.000 0.991 216 K CA -2.183 54.125 56.287 0.034 0.000 0.916 216 K CB 0.963 33.454 32.500 -0.014 0.000 1.041 216 K HN 0.311 nan 8.250 nan 0.000 0.455 217 P HA -0.002 nan 4.420 nan 0.000 0.266 217 P C 0.251 177.614 177.300 0.105 0.000 1.195 217 P CA 0.168 63.281 63.100 0.022 0.000 0.768 217 P CB 0.316 31.948 31.700 -0.113 0.000 0.838 218 T N 0.215 114.872 114.554 0.171 0.000 3.330 218 T HA 0.445 4.795 4.350 0.001 0.000 0.249 218 T C 0.328 175.044 174.700 0.027 0.000 0.980 218 T CA -0.228 61.922 62.100 0.083 0.000 0.920 218 T CB -1.147 67.774 68.868 0.089 0.000 1.065 218 T HN 0.432 nan 8.240 nan 0.000 0.588 219 M N -1.669 117.930 119.600 -0.000 0.000 2.790 219 M HA 0.499 4.979 4.480 0.001 0.000 0.272 219 M C -1.386 174.834 176.300 -0.133 0.000 1.168 219 M CA -1.231 54.011 55.300 -0.095 0.000 0.829 219 M CB 1.820 34.313 32.600 -0.177 0.000 1.675 219 M HN -0.101 nan 8.290 nan 0.000 0.505 220 K N 0.618 120.918 120.400 -0.166 0.000 2.218 220 K HA 0.473 4.794 4.320 0.001 0.000 0.276 220 K C -1.993 174.491 176.600 -0.194 0.000 1.022 220 K CA -0.050 56.163 56.287 -0.124 0.000 0.946 220 K CB 0.868 33.317 32.500 -0.086 0.000 1.000 220 K HN 0.656 nan 8.250 nan 0.000 0.468 221 W N 1.596 122.843 121.300 -0.087 0.000 2.761 221 W HA 0.332 4.993 4.660 0.001 0.000 0.340 221 W C -0.515 176.093 176.519 0.148 0.000 1.072 221 W CA -0.242 57.116 57.345 0.022 0.000 1.215 221 W CB 2.139 31.520 29.460 -0.131 0.000 1.420 221 W HN 0.757 nan 8.180 nan 0.000 0.519 222 S N 0.815 116.914 115.700 0.665 0.000 2.625 222 S HA 0.844 5.315 4.470 0.001 0.000 0.271 222 S C -1.164 173.858 174.600 0.703 0.000 1.161 222 S CA -0.833 57.756 58.200 0.648 0.000 0.820 222 S CB 2.081 65.590 63.200 0.515 0.000 1.137 222 S HN 0.420 nan 8.310 nan 0.000 0.470 223 T N 0.617 115.436 114.554 0.441 0.000 3.105 223 T HA 0.529 4.879 4.350 0.001 0.000 0.321 223 T C -1.566 173.078 174.700 -0.094 0.000 1.135 223 T CA -0.620 61.547 62.100 0.110 0.000 1.053 223 T CB 0.678 69.418 68.868 -0.213 0.000 1.133 223 T HN 0.661 nan 8.240 nan 0.000 0.463 224 I N 5.721 126.187 120.570 -0.172 0.000 2.268 224 I HA 0.233 4.404 4.170 0.001 0.000 0.290 224 I C 1.198 177.459 176.117 0.239 0.000 1.125 224 I CA -0.482 60.774 61.300 -0.073 0.000 1.236 224 I CB 0.762 38.651 38.000 -0.184 0.000 1.469 224 I HN 0.718 nan 8.210 nan 0.000 0.512 225 D N 6.211 126.715 120.400 0.174 0.000 2.317 225 D HA -0.060 4.580 4.640 0.001 0.000 0.211 225 D C 0.688 177.210 176.300 0.371 0.000 0.966 225 D CA 0.315 54.452 54.000 0.229 0.000 0.876 225 D CB 0.473 41.296 40.800 0.039 0.000 0.927 225 D HN 0.535 nan 8.370 nan 0.000 0.519 226 R N -0.791 119.951 120.500 0.403 0.000 2.690 226 R HA 0.370 4.711 4.340 0.001 0.000 0.269 226 R C -1.645 175.000 176.300 0.574 0.000 1.037 226 R CA -1.037 55.310 56.100 0.412 0.000 0.877 226 R CB 0.581 31.035 30.300 0.256 0.000 1.255 226 R HN 0.177 nan 8.270 nan 0.000 0.467 227 W N 0.121 121.549 121.300 0.213 0.000 0.885 227 W HA 0.302 4.963 4.660 0.001 0.000 0.320 227 W C -2.910 173.729 176.519 0.199 0.000 0.884 227 W CA -1.762 55.710 57.345 0.212 0.000 1.281 227 W CB -0.355 29.255 29.460 0.250 0.000 1.324 227 W HN 0.430 nan 8.180 nan 0.000 0.495 228 P HA -0.159 nan 4.420 nan 0.000 0.215 228 P C 1.661 179.015 177.300 0.089 0.000 1.153 228 P CA 3.476 66.590 63.100 0.023 0.000 0.853 228 P CB 0.082 31.790 31.700 0.012 0.000 0.788 229 T N -6.266 108.387 114.554 0.164 0.000 3.174 229 T HA 0.133 4.484 4.350 0.001 0.000 0.269 229 T C 0.295 175.121 174.700 0.210 0.000 1.017 229 T CA -0.465 61.724 62.100 0.147 0.000 0.899 229 T CB -1.314 67.606 68.868 0.085 0.000 1.077 229 T HN 0.054 nan 8.240 nan 0.000 0.552 230 H N 2.594 121.816 119.070 0.253 0.000 3.192 230 H HA 0.003 4.559 4.556 0.001 0.000 0.295 230 H C 1.674 177.066 175.328 0.108 0.000 0.943 230 H CA 0.788 56.964 56.048 0.213 0.000 1.416 230 H CB 0.445 30.373 29.762 0.278 0.000 1.434 230 H HN 0.614 nan 8.280 nan 0.000 0.565 231 H N 3.032 121.984 119.070 -0.197 0.000 2.431 231 H HA -0.186 4.371 4.556 0.001 0.000 0.297 231 H C 1.473 176.859 175.328 0.096 0.000 1.115 231 H CA 2.054 58.067 56.048 -0.059 0.000 1.277 231 H CB -0.165 29.518 29.762 -0.132 0.000 1.372 231 H HN 0.622 nan 8.280 nan 0.000 0.516 232 L N -0.669 120.227 121.223 -0.546 0.000 2.240 232 L HA -0.033 4.308 4.340 0.001 0.000 0.211 232 L C 2.354 179.310 176.870 0.144 0.000 1.106 232 L CA 0.559 55.329 54.840 -0.117 0.000 0.793 232 L CB -0.179 41.828 42.059 -0.086 0.000 0.927 232 L HN 0.321 nan 8.230 nan 0.000 0.446 233 L N -0.057 121.355 121.223 0.314 0.000 2.044 233 L HA -0.172 4.168 4.340 0.001 0.000 0.205 233 L C 2.370 179.446 176.870 0.344 0.000 1.075 233 L CA 1.685 56.769 54.840 0.405 0.000 0.747 233 L CB -0.365 42.047 42.059 0.589 0.000 0.903 233 L HN 0.034 nan 8.230 nan 0.000 0.435 234 I N -0.147 120.589 120.570 0.277 0.000 2.163 234 I HA -0.338 3.833 4.170 0.001 0.000 0.243 234 I C 2.574 178.802 176.117 0.184 0.000 1.085 234 I CA 1.775 63.209 61.300 0.223 0.000 1.347 234 I CB -1.501 36.575 38.000 0.127 0.000 1.044 234 I HN 0.561 nan 8.210 nan 0.000 0.408 235 Q N 0.326 120.200 119.800 0.124 0.000 2.084 235 Q HA -0.211 4.130 4.340 0.001 0.000 0.202 235 Q C 2.600 178.606 176.000 0.009 0.000 0.978 235 Q CA 2.380 58.225 55.803 0.070 0.000 0.844 235 Q CB -0.017 28.762 28.738 0.068 0.000 0.898 235 Q HN 0.534 nan 8.270 nan 0.000 0.426 236 C N -0.126 119.153 119.300 -0.034 0.000 2.413 236 C HA -0.126 4.334 4.460 0.001 0.000 0.276 236 C C 2.272 177.071 174.990 -0.318 0.000 1.248 236 C CA 0.597 59.459 59.018 -0.259 0.000 1.742 236 C CB -1.282 26.284 27.740 -0.291 0.000 2.017 236 C HN 0.556 nan 8.230 nan 0.000 0.481 237 F N 1.490 121.413 119.950 -0.045 0.000 2.084 237 F HA -0.107 4.421 4.527 0.001 0.000 0.296 237 F C 2.631 178.447 175.800 0.028 0.000 1.111 237 F CA 1.496 59.513 58.000 0.029 0.000 1.224 237 F CB -0.708 38.336 39.000 0.072 0.000 0.991 237 F HN 0.132 nan 8.300 nan 0.000 0.471 238 A N -0.106 122.846 122.820 0.220 0.000 1.940 238 A HA -0.232 4.089 4.320 0.001 0.000 0.219 238 A C 1.859 179.486 177.584 0.071 0.000 1.176 238 A CA 2.217 54.326 52.037 0.119 0.000 0.631 238 A CB -0.837 18.203 19.000 0.066 0.000 0.814 238 A HN 0.313 nan 8.150 nan 0.000 0.446 239 D N -0.891 119.517 120.400 0.013 0.000 2.084 239 D HA -0.127 4.513 4.640 0.001 0.000 0.194 239 D C 1.716 178.038 176.300 0.037 0.000 0.990 239 D CA 1.603 55.587 54.000 -0.027 0.000 0.826 239 D CB -0.643 40.079 40.800 -0.130 0.000 0.971 239 D HN 0.751 nan 8.370 nan 0.000 0.453 240 H N -0.228 118.857 119.070 0.025 0.000 2.421 240 H HA 0.012 4.569 4.556 0.001 0.000 0.298 240 H C 2.196 177.556 175.328 0.052 0.000 1.087 240 H CA 0.299 56.358 56.048 0.017 0.000 1.330 240 H CB 0.200 29.947 29.762 -0.025 0.000 1.388 240 H HN 0.118 nan 8.280 nan 0.000 0.526 241 I N 0.306 120.991 120.570 0.192 0.000 2.233 241 I HA -0.247 3.923 4.170 0.001 0.000 0.243 241 I C 1.923 178.103 176.117 0.106 0.000 1.093 241 I CA 0.938 62.315 61.300 0.128 0.000 1.380 241 I CB -0.087 37.968 38.000 0.091 0.000 1.067 241 I HN 0.212 nan 8.210 nan 0.000 0.413 242 L N 1.058 122.331 121.223 0.084 0.000 2.083 242 L HA -0.223 4.117 4.340 0.001 0.000 0.209 242 L C 2.641 179.545 176.870 0.058 0.000 1.083 242 L CA 1.536 56.412 54.840 0.060 0.000 0.752 242 L CB -0.656 41.425 42.059 0.036 0.000 0.899 242 L HN 0.316 nan 8.230 nan 0.000 0.433 243 K N -0.710 119.735 120.400 0.074 0.000 2.148 243 K HA -0.158 4.162 4.320 0.001 0.000 0.204 243 K C 1.759 178.409 176.600 0.082 0.000 1.050 243 K CA 1.053 57.371 56.287 0.051 0.000 0.942 243 K CB -0.117 32.441 32.500 0.097 0.000 0.724 243 K HN 0.139 nan 8.250 nan 0.000 0.446 244 E N 1.572 121.859 120.200 0.144 0.000 2.046 244 E HA -0.061 4.290 4.350 0.001 0.000 0.190 244 E C 2.173 178.930 176.600 0.263 0.000 0.982 244 E CA 0.849 57.356 56.400 0.179 0.000 0.800 244 E CB -0.285 29.514 29.700 0.165 0.000 0.756 244 E HN 0.341 nan 8.360 nan 0.000 0.449 245 L N 1.320 122.716 121.223 0.287 0.000 2.081 245 L HA -0.230 4.111 4.340 0.001 0.000 0.212 245 L C 1.869 178.902 176.870 0.271 0.000 1.080 245 L CA 1.214 56.268 54.840 0.357 0.000 0.754 245 L CB -0.353 41.787 42.059 0.135 0.000 0.893 245 L HN 0.029 nan 8.230 nan 0.000 0.433 246 D N -1.318 119.125 120.400 0.072 0.000 2.309 246 D HA -0.159 4.481 4.640 0.001 0.000 0.212 246 D C 1.790 178.007 176.300 -0.138 0.000 0.968 246 D CA 1.055 55.013 54.000 -0.070 0.000 0.882 246 D CB -0.075 40.607 40.800 -0.197 0.000 0.918 246 D HN 0.390 nan 8.370 nan 0.000 0.503 247 H N -1.364 117.732 119.070 0.044 0.000 2.551 247 H HA 0.136 4.692 4.556 0.001 0.000 0.271 247 H C 0.214 175.465 175.328 -0.129 0.000 0.984 247 H CA -0.118 55.890 56.048 -0.068 0.000 1.164 247 H CB 0.004 29.674 29.762 -0.154 0.000 1.437 247 H HN 0.094 nan 8.280 nan 0.000 0.550 248 F N 1.086 121.085 119.950 0.081 0.000 2.370 248 F HA 0.298 4.826 4.527 0.001 0.000 0.319 248 F C -1.611 174.210 175.800 0.034 0.000 1.129 248 F CA -2.442 55.587 58.000 0.049 0.000 1.109 248 F CB 0.370 39.386 39.000 0.026 0.000 1.262 248 F HN -0.143 nan 8.300 nan 0.000 0.534 249 P HA -0.010 nan 4.420 nan 0.000 0.263 249 P C 0.633 178.003 177.300 0.117 0.000 1.195 249 P CA 0.205 63.384 63.100 0.131 0.000 0.762 249 P CB 0.499 32.264 31.700 0.108 0.000 0.799 250 L N 4.260 125.531 121.223 0.080 0.000 2.151 250 L HA -0.264 4.076 4.340 0.001 0.000 0.215 250 L C 2.214 179.109 176.870 0.041 0.000 1.084 250 L CA 1.890 56.763 54.840 0.056 0.000 0.764 250 L CB -0.694 41.387 42.059 0.037 0.000 0.891 250 L HN 0.491 nan 8.230 nan 0.000 0.435 251 E N -1.302 118.921 120.200 0.039 0.000 2.208 251 E HA -0.184 4.166 4.350 0.001 0.000 0.193 251 E C 1.484 178.095 176.600 0.018 0.000 0.988 251 E CA 0.811 57.226 56.400 0.025 0.000 0.828 251 E CB -0.231 29.483 29.700 0.024 0.000 0.763 251 E HN 0.435 nan 8.360 nan 0.000 0.478 252 K N 0.976 121.395 120.400 0.032 0.000 2.356 252 K HA 0.099 4.420 4.320 0.001 0.000 0.195 252 K C 2.038 178.607 176.600 -0.051 0.000 1.037 252 K CA 0.009 56.299 56.287 0.005 0.000 1.014 252 K CB -0.023 32.504 32.500 0.045 0.000 0.815 252 K HN 0.104 nan 8.250 nan 0.000 0.507 253 R N 1.771 122.259 120.500 -0.019 0.000 2.168 253 R HA -0.206 4.135 4.340 0.001 0.000 0.242 253 R C 1.921 178.154 176.300 -0.113 0.000 1.123 253 R CA 2.724 58.784 56.100 -0.067 0.000 0.928 253 R CB -0.394 29.908 30.300 0.004 0.000 0.873 253 R HN 0.239 nan 8.270 nan 0.000 0.434 254 S N -0.591 115.074 115.700 -0.060 0.000 2.595 254 S HA -0.099 4.371 4.470 0.001 0.000 0.235 254 S C 1.560 176.122 174.600 -0.063 0.000 0.974 254 S CA 1.188 59.358 58.200 -0.049 0.000 0.942 254 S CB 0.121 63.308 63.200 -0.021 0.000 0.766 254 S HN 0.571 nan 8.310 nan 0.000 0.536 255 E N 1.036 121.181 120.200 -0.091 0.000 2.389 255 E HA 0.098 4.448 4.350 0.001 0.000 0.199 255 E C -0.269 176.248 176.600 -0.138 0.000 0.978 255 E CA -0.057 56.290 56.400 -0.088 0.000 0.912 255 E CB 0.400 30.060 29.700 -0.068 0.000 0.907 255 E HN 0.372 nan 8.360 nan 0.000 0.494 256 V N 2.473 122.245 119.914 -0.237 0.000 2.694 256 V HA -0.044 4.077 4.120 0.001 0.000 0.306 256 V C 0.467 176.429 176.094 -0.220 0.000 1.054 256 V CA 0.193 62.276 62.300 -0.361 0.000 1.161 256 V CB 1.007 32.399 31.823 -0.718 0.000 0.916 256 V HN 0.128 nan 8.190 nan 0.000 0.490 257 V N 6.969 126.776 119.914 -0.178 0.000 2.435 257 V HA 0.550 4.671 4.120 0.001 0.000 0.290 257 V C -0.143 175.890 176.094 -0.102 0.000 1.030 257 V CA -0.546 61.694 62.300 -0.099 0.000 0.881 257 V CB 1.428 33.209 31.823 -0.070 0.000 0.983 257 V HN 0.704 nan 8.190 nan 0.000 0.445 258 I N 7.404 127.936 120.570 -0.064 0.000 2.312 258 I HA 0.319 4.489 4.170 0.001 0.000 0.291 258 I C -0.253 175.776 176.117 -0.147 0.000 1.031 258 I CA -0.156 61.051 61.300 -0.154 0.000 1.293 258 I CB 1.074 38.953 38.000 -0.201 0.000 1.403 258 I HN 0.436 nan 8.210 nan 0.000 0.484 259 L N 7.489 128.585 121.223 -0.211 0.000 2.283 259 L HA 0.390 4.731 4.340 0.001 0.000 0.281 259 L C -0.702 176.027 176.870 -0.235 0.000 1.033 259 L CA -0.538 54.219 54.840 -0.138 0.000 0.848 259 L CB 0.399 42.402 42.059 -0.092 0.000 1.226 259 L HN 0.433 nan 8.230 nan 0.000 0.429 260 F N 1.615 121.495 119.950 -0.118 0.000 2.466 260 F HA 0.079 4.607 4.527 0.001 0.000 0.363 260 F C 1.069 176.701 175.800 -0.280 0.000 1.109 260 F CA 0.254 58.128 58.000 -0.210 0.000 1.161 260 F CB 1.033 39.874 39.000 -0.265 0.000 1.117 260 F HN 0.320 nan 8.300 nan 0.000 0.539 261 S N 3.825 119.458 115.700 -0.112 0.000 2.474 261 S HA 0.746 5.217 4.470 0.001 0.000 0.320 261 S C -0.207 174.284 174.600 -0.181 0.000 1.067 261 S CA -0.634 57.482 58.200 -0.139 0.000 1.127 261 S CB -0.130 63.055 63.200 -0.025 0.000 0.971 261 S HN 0.703 nan 8.310 nan 0.000 0.472 262 A N 4.338 126.993 122.820 -0.274 0.000 2.303 262 A HA 0.494 4.814 4.320 0.001 0.000 0.317 262 A C 0.111 177.818 177.584 0.206 0.000 1.149 262 A CA -0.617 51.331 52.037 -0.149 0.000 0.822 262 A CB 0.289 19.162 19.000 -0.211 0.000 1.131 262 A HN 0.932 nan 8.150 nan 0.000 0.493 263 H N 1.250 120.450 119.070 0.217 0.000 2.972 263 H HA 0.108 4.664 4.556 0.001 0.000 0.343 263 H C 0.694 176.371 175.328 0.581 0.000 1.054 263 H CA 1.350 57.655 56.048 0.428 0.000 1.412 263 H CB 0.876 30.916 29.762 0.463 0.000 1.385 263 H HN 0.684 nan 8.280 nan 0.000 0.600 264 S N 3.208 119.243 115.700 0.558 0.000 2.645 264 S HA 0.479 4.950 4.470 0.001 0.000 0.266 264 S C -0.304 174.606 174.600 0.517 0.000 1.258 264 S CA -0.753 57.836 58.200 0.650 0.000 0.990 264 S CB 0.415 64.012 63.200 0.660 0.000 0.967 264 S HN 0.553 nan 8.310 nan 0.000 0.556 265 L N 2.468 123.726 121.223 0.057 0.000 2.431 265 L HA 0.456 4.797 4.340 0.001 0.000 0.266 265 L C -2.486 173.879 176.870 -0.843 0.000 0.978 265 L CA -2.348 52.209 54.840 -0.471 0.000 0.822 265 L CB 2.476 44.290 42.059 -0.409 0.000 1.310 265 L HN 0.507 nan 8.230 nan 0.000 0.409 266 P HA 0.034 nan 4.420 nan 0.000 0.266 266 P C 0.563 177.517 177.300 -0.576 0.000 1.193 266 P CA -0.114 62.231 63.100 -1.258 0.000 0.770 266 P CB 0.453 31.565 31.700 -0.980 0.000 0.836 267 M N 1.625 121.003 119.600 -0.370 0.000 2.460 267 M HA -0.094 4.387 4.480 0.001 0.000 0.263 267 M C 1.743 177.932 176.300 -0.185 0.000 1.071 267 M CA 1.591 56.761 55.300 -0.216 0.000 1.096 267 M CB -1.734 30.795 32.600 -0.118 0.000 1.408 267 M HN 0.394 nan 8.290 nan 0.000 0.463 268 S N -0.629 114.950 115.700 -0.202 0.000 2.423 268 S HA -0.030 4.441 4.470 0.001 0.000 0.231 268 S C 1.881 176.385 174.600 -0.159 0.000 1.014 268 S CA 0.845 58.955 58.200 -0.149 0.000 0.965 268 S CB -0.629 62.491 63.200 -0.134 0.000 0.785 268 S HN 0.275 nan 8.310 nan 0.000 0.495 269 V N 1.169 120.951 119.914 -0.221 0.000 2.426 269 V HA 0.003 4.124 4.120 0.001 0.000 0.242 269 V C 2.609 178.605 176.094 -0.164 0.000 1.036 269 V CA 1.047 63.227 62.300 -0.201 0.000 1.044 269 V CB -0.481 31.178 31.823 -0.273 0.000 0.688 269 V HN 0.408 nan 8.190 nan 0.000 0.462 270 V N 0.984 120.783 119.914 -0.193 0.000 2.255 270 V HA -0.253 3.867 4.120 0.001 0.000 0.247 270 V C 2.103 178.135 176.094 -0.103 0.000 1.051 270 V CA 2.151 64.361 62.300 -0.150 0.000 1.018 270 V CB -0.855 30.855 31.823 -0.189 0.000 0.641 270 V HN 0.576 nan 8.190 nan 0.000 0.445 271 N N 0.603 119.242 118.700 -0.102 0.000 2.609 271 N HA -0.118 4.622 4.740 0.001 0.000 0.190 271 N C 1.620 177.098 175.510 -0.055 0.000 1.157 271 N CA 0.804 53.811 53.050 -0.070 0.000 0.918 271 N CB -0.308 38.139 38.487 -0.066 0.000 0.978 271 N HN 0.711 nan 8.380 nan 0.000 0.448 272 R N -0.912 119.552 120.500 -0.059 0.000 2.393 272 R HA 0.286 4.626 4.340 0.001 0.000 0.244 272 R C 0.693 176.978 176.300 -0.026 0.000 0.920 272 R CA 0.485 56.560 56.100 -0.042 0.000 1.076 272 R CB 0.044 30.315 30.300 -0.048 0.000 1.119 272 R HN -0.077 nan 8.270 nan 0.000 0.524 273 G N 1.116 109.901 108.800 -0.024 0.000 2.131 273 G HA2 -0.273 3.687 3.960 0.001 0.000 0.201 273 G HA3 -0.273 3.687 3.960 0.001 0.000 0.201 273 G C -0.669 174.241 174.900 0.016 0.000 1.000 273 G CA -0.023 45.075 45.100 -0.003 0.000 0.680 273 G HN 0.528 nan 8.290 nan 0.000 0.514 274 D N 0.165 120.566 120.400 0.002 0.000 2.493 274 D HA 0.400 5.041 4.640 0.001 0.000 0.240 274 D C -0.129 176.224 176.300 0.088 0.000 1.142 274 D CA -0.825 53.194 54.000 0.033 0.000 0.872 274 D CB 1.007 41.791 40.800 -0.027 0.000 1.173 274 D HN 0.127 nan 8.370 nan 0.000 0.467 275 P HA -0.121 nan 4.420 nan 0.000 0.220 275 P C 0.745 178.151 177.300 0.176 0.000 1.148 275 P CA 0.657 63.865 63.100 0.180 0.000 0.803 275 P CB 0.008 31.881 31.700 0.288 0.000 0.782 276 Y N 1.653 121.982 120.300 0.048 0.000 2.002 276 Y HA -0.251 4.300 4.550 0.001 0.000 0.268 276 Y C -0.730 175.210 175.900 0.067 0.000 1.177 276 Y CA 2.655 60.773 58.100 0.031 0.000 1.111 276 Y CB -1.934 36.502 38.460 -0.039 0.000 0.952 276 Y HN 0.072 nan 8.280 nan 0.000 0.491 277 P HA -0.214 nan 4.420 nan 0.000 0.217 277 P C 1.472 178.806 177.300 0.057 0.000 1.148 277 P CA 2.098 65.229 63.100 0.051 0.000 0.828 277 P CB -0.160 31.503 31.700 -0.062 0.000 0.783 278 Q N 0.338 120.152 119.800 0.023 0.000 2.123 278 Q HA -0.163 4.177 4.340 0.001 0.000 0.199 278 Q C 1.796 177.784 176.000 -0.019 0.000 0.966 278 Q CA 1.667 57.480 55.803 0.017 0.000 0.845 278 Q CB -0.287 28.465 28.738 0.024 0.000 0.907 278 Q HN 0.374 nan 8.270 nan 0.000 0.439 279 E N -0.203 119.970 120.200 -0.046 0.000 2.072 279 E HA -0.087 4.263 4.350 0.001 0.000 0.190 279 E C 2.191 178.702 176.600 -0.147 0.000 0.982 279 E CA 1.114 57.472 56.400 -0.070 0.000 0.803 279 E CB -0.022 29.654 29.700 -0.039 0.000 0.755 279 E HN 0.117 nan 8.360 nan 0.000 0.453 280 V N 1.718 121.485 119.914 -0.243 0.000 2.392 280 V HA -0.267 3.854 4.120 0.001 0.000 0.249 280 V C 2.356 178.306 176.094 -0.240 0.000 1.059 280 V CA 1.940 64.058 62.300 -0.303 0.000 1.051 280 V CB -0.456 31.140 31.823 -0.378 0.000 0.658 280 V HN 0.206 nan 8.190 nan 0.000 0.455 281 S N -0.029 115.593 115.700 -0.131 0.000 2.356 281 S HA -0.157 4.314 4.470 0.001 0.000 0.223 281 S C 2.246 176.753 174.600 -0.154 0.000 1.032 281 S CA 1.375 59.505 58.200 -0.116 0.000 1.005 281 S CB -0.492 62.701 63.200 -0.013 0.000 0.867 281 S HN 0.666 nan 8.310 nan 0.000 0.449 282 A N 1.430 124.182 122.820 -0.113 0.000 1.883 282 A HA -0.146 4.175 4.320 0.001 0.000 0.217 282 A C 2.331 179.827 177.584 -0.146 0.000 1.186 282 A CA 2.196 54.175 52.037 -0.096 0.000 0.624 282 A CB -1.497 17.474 19.000 -0.050 0.000 0.822 282 A HN 0.486 nan 8.150 nan 0.000 0.444 283 T N -0.075 114.369 114.554 -0.183 0.000 2.595 283 T HA -0.175 4.176 4.350 0.001 0.000 0.264 283 T C 1.881 176.367 174.700 -0.356 0.000 1.058 283 T CA 1.883 63.850 62.100 -0.222 0.000 1.166 283 T CB -0.770 67.939 68.868 -0.266 0.000 0.863 283 T HN 0.151 nan 8.240 nan 0.000 0.415 284 V N 1.703 121.306 119.914 -0.519 0.000 2.317 284 V HA -0.267 3.853 4.120 0.001 0.000 0.251 284 V C 2.667 178.316 176.094 -0.741 0.000 1.065 284 V CA 2.154 63.910 62.300 -0.907 0.000 1.049 284 V CB -0.785 30.476 31.823 -0.937 0.000 0.651 284 V HN 0.398 nan 8.190 nan 0.000 0.450 285 Q N 0.115 119.664 119.800 -0.418 0.000 2.046 285 Q HA -0.173 4.167 4.340 0.001 0.000 0.200 285 Q C 2.234 178.081 176.000 -0.255 0.000 0.975 285 Q CA 1.654 57.290 55.803 -0.277 0.000 0.836 285 Q CB -0.264 28.405 28.738 -0.115 0.000 0.896 285 Q HN 0.424 nan 8.270 nan 0.000 0.428 286 K N -0.295 119.986 120.400 -0.198 0.000 2.032 286 K HA -0.108 4.213 4.320 0.001 0.000 0.209 286 K C 2.136 178.635 176.600 -0.170 0.000 1.048 286 K CA 1.444 57.650 56.287 -0.136 0.000 0.927 286 K CB -0.982 31.476 32.500 -0.069 0.000 0.712 286 K HN 0.188 nan 8.250 nan 0.000 0.441 287 V N 1.783 121.575 119.914 -0.203 0.000 2.282 287 V HA -0.289 3.832 4.120 0.001 0.000 0.249 287 V C 2.469 178.441 176.094 -0.202 0.000 1.057 287 V CA 1.741 63.956 62.300 -0.142 0.000 1.032 287 V CB -0.441 31.321 31.823 -0.102 0.000 0.645 287 V HN 0.269 nan 8.190 nan 0.000 0.447 288 M N -0.718 118.655 119.600 -0.378 0.000 2.254 288 M HA -0.100 4.381 4.480 0.001 0.000 0.265 288 M C 2.132 177.988 176.300 -0.741 0.000 1.066 288 M CA 1.374 56.361 55.300 -0.523 0.000 1.123 288 M CB -1.197 30.956 32.600 -0.744 0.000 1.388 288 M HN 0.470 nan 8.290 nan 0.000 0.425 289 E N -0.351 119.493 120.200 -0.593 0.000 2.106 289 E HA -0.166 4.185 4.350 0.001 0.000 0.192 289 E C 2.232 178.654 176.600 -0.297 0.000 0.984 289 E CA 0.680 56.776 56.400 -0.506 0.000 0.806 289 E CB -0.147 29.436 29.700 -0.194 0.000 0.750 289 E HN 0.399 nan 8.360 nan 0.000 0.458 290 R N 0.790 121.170 120.500 -0.200 0.000 2.096 290 R HA -0.080 4.261 4.340 0.001 0.000 0.235 290 R C 1.960 178.195 176.300 -0.108 0.000 1.127 290 R CA 0.878 56.914 56.100 -0.106 0.000 0.968 290 R CB -0.059 30.209 30.300 -0.052 0.000 0.861 290 R HN 0.185 nan 8.270 nan 0.000 0.440 291 L N 1.859 122.990 121.223 -0.153 0.000 2.591 291 L HA 0.022 4.362 4.340 0.001 0.000 0.228 291 L C -0.019 176.771 176.870 -0.133 0.000 1.133 291 L CA 0.217 54.992 54.840 -0.108 0.000 0.880 291 L CB -0.290 41.721 42.059 -0.080 0.000 1.033 291 L HN 0.321 nan 8.230 nan 0.000 0.450 292 E N -0.909 119.156 120.200 -0.226 0.000 2.183 292 E HA -0.331 4.020 4.350 0.001 0.000 0.196 292 E C -0.750 175.842 176.600 -0.013 0.000 1.364 292 E CA 0.384 56.687 56.400 -0.162 0.000 0.700 292 E CB -2.598 27.096 29.700 -0.010 0.000 1.106 292 E HN 0.496 nan 8.360 nan 0.000 0.347 293 Y N -2.934 117.391 120.300 0.042 0.000 3.007 293 Y HA -0.364 4.187 4.550 0.001 0.000 0.212 293 Y C 2.140 178.086 175.900 0.076 0.000 1.180 293 Y CA 0.758 58.910 58.100 0.086 0.000 1.076 293 Y CB -2.817 35.703 38.460 0.101 0.000 1.254 293 Y HN 0.793 nan 8.280 nan 0.000 0.534 294 C N -2.555 116.817 119.300 0.120 0.000 2.437 294 C HA 0.142 4.603 4.460 0.001 0.000 0.283 294 C C 0.931 175.971 174.990 0.084 0.000 1.424 294 C CA 0.642 59.711 59.018 0.084 0.000 1.782 294 C CB -0.974 26.788 27.740 0.038 0.000 1.833 294 C HN 0.651 nan 8.230 nan 0.000 0.532 295 N N -0.226 118.550 118.700 0.126 0.000 2.396 295 N HA 0.551 5.292 4.740 0.001 0.000 0.275 295 N C -3.117 172.505 175.510 0.187 0.000 1.218 295 N CA -0.913 52.197 53.050 0.101 0.000 0.812 295 N CB 1.560 40.066 38.487 0.031 0.000 1.592 295 N HN 0.013 nan 8.380 nan 0.000 0.480 296 P HA 0.128 nan 4.420 nan 0.000 0.271 296 P C -1.497 175.882 177.300 0.131 0.000 1.216 296 P CA 0.239 63.380 63.100 0.067 0.000 0.776 296 P CB 0.160 31.850 31.700 -0.017 0.000 0.881 297 Y N -0.083 120.266 120.300 0.082 0.000 2.615 297 Y HA 0.864 5.415 4.550 0.001 0.000 0.341 297 Y C -0.801 175.167 175.900 0.115 0.000 1.089 297 Y CA -1.581 56.594 58.100 0.126 0.000 1.049 297 Y CB 1.544 40.196 38.460 0.320 0.000 1.296 297 Y HN 0.284 nan 8.280 nan 0.000 0.470 298 R N 1.547 122.203 120.500 0.260 0.000 2.604 298 R HA 0.602 4.943 4.340 0.001 0.000 0.270 298 R C -2.533 173.888 176.300 0.202 0.000 1.052 298 R CA -0.787 55.382 56.100 0.116 0.000 0.902 298 R CB 1.884 32.184 30.300 0.001 0.000 1.233 298 R HN 0.925 nan 8.270 nan 0.000 0.455 299 L N 5.442 126.713 121.223 0.080 0.000 2.262 299 L HA 0.676 5.017 4.340 0.001 0.000 0.288 299 L C -0.929 175.765 176.870 -0.294 0.000 1.035 299 L CA -0.478 54.291 54.840 -0.119 0.000 0.820 299 L CB 1.144 43.090 42.059 -0.188 0.000 1.204 299 L HN 0.513 nan 8.230 nan 0.000 0.424 300 V N 1.800 121.461 119.914 -0.422 0.000 3.158 300 V HA 0.793 4.914 4.120 0.001 0.000 0.315 300 V C -1.351 174.314 176.094 -0.714 0.000 1.148 300 V CA -0.820 61.248 62.300 -0.387 0.000 1.042 300 V CB 1.747 33.501 31.823 -0.114 0.000 1.101 300 V HN 0.755 nan 8.190 nan 0.000 0.448 301 W N 0.701 122.041 121.300 0.066 0.000 2.785 301 W HA 0.788 5.448 4.660 0.001 0.000 0.333 301 W C -0.170 176.390 176.519 0.067 0.000 1.062 301 W CA -0.407 56.995 57.345 0.096 0.000 1.233 301 W CB 1.444 30.994 29.460 0.150 0.000 1.413 301 W HN 0.945 nan 8.180 nan 0.000 0.489 302 Q N -0.101 119.838 119.800 0.233 0.000 2.385 302 Q HA 0.700 5.041 4.340 0.001 0.000 0.262 302 Q C 0.290 176.262 176.000 -0.046 0.000 1.050 302 Q CA -0.667 55.218 55.803 0.137 0.000 0.903 302 Q CB 1.536 30.396 28.738 0.203 0.000 1.325 302 Q HN 0.442 nan 8.270 nan 0.000 0.485 303 S N -0.942 114.721 115.700 -0.063 0.000 3.521 303 S HA -0.213 4.258 4.470 0.001 0.000 0.328 303 S C 0.012 174.402 174.600 -0.351 0.000 1.165 303 S CA 1.398 59.470 58.200 -0.213 0.000 0.941 303 S CB -1.641 61.323 63.200 -0.393 0.000 0.951 303 S HN 0.689 nan 8.310 nan 0.000 0.539 304 K N 1.527 121.666 120.400 -0.435 0.000 2.485 304 K HA 0.242 4.562 4.320 0.001 0.000 0.277 304 K C 0.144 176.184 176.600 -0.932 0.000 0.990 304 K CA 0.487 56.101 56.287 -1.121 0.000 0.994 304 K CB 0.488 32.480 32.500 -0.847 0.000 0.906 304 K HN 0.349 nan 8.250 nan 0.000 0.488 305 V N 0.485 119.681 119.914 -1.197 0.000 2.577 305 V HA 0.833 4.954 4.120 0.001 0.000 0.303 305 V C -0.132 175.835 176.094 -0.212 0.000 1.042 305 V CA 0.337 62.404 62.300 -0.388 0.000 0.872 305 V CB 0.651 32.471 31.823 -0.006 0.000 0.998 305 V HN 1.211 nan 8.190 nan 0.000 0.423 306 G N 5.139 113.872 108.800 -0.111 0.000 2.603 306 G HA2 -0.008 3.952 3.960 0.001 0.000 0.686 306 G HA3 -0.008 3.952 3.960 0.001 0.000 0.686 306 G C -2.109 172.793 174.900 0.004 0.000 1.286 306 G CA -0.102 45.006 45.100 0.012 0.000 0.871 306 G HN 0.727 nan 8.290 nan 0.000 0.568 307 P HA 0.041 nan 4.420 nan 0.000 0.213 307 P C 1.580 178.946 177.300 0.109 0.000 1.170 307 P CA 0.940 64.077 63.100 0.061 0.000 0.893 307 P CB 0.025 31.760 31.700 0.058 0.000 0.784 308 M N -0.315 119.385 119.600 0.167 0.000 2.189 308 M HA -0.037 4.444 4.480 0.001 0.000 0.319 308 M C -2.069 174.416 176.300 0.309 0.000 0.991 308 M CA -0.667 54.756 55.300 0.205 0.000 1.000 308 M CB -1.645 31.082 32.600 0.211 0.000 1.542 308 M HN -0.154 nan 8.290 nan 0.000 0.442 309 P HA 0.092 nan 4.420 nan 0.000 0.271 309 P C -1.183 176.295 177.300 0.297 0.000 1.220 309 P CA 0.252 63.476 63.100 0.208 0.000 0.768 309 P CB 0.393 32.142 31.700 0.083 0.000 0.848 310 W N 2.530 123.818 121.300 -0.020 0.000 2.850 310 W HA 0.476 5.137 4.660 0.001 0.000 0.349 310 W C -0.221 176.251 176.519 -0.079 0.000 1.133 310 W CA -0.684 56.638 57.345 -0.039 0.000 1.117 310 W CB 0.455 29.912 29.460 -0.004 0.000 1.442 310 W HN 0.181 nan 8.180 nan 0.000 0.575 311 L N 2.348 123.588 121.223 0.028 0.000 2.482 311 L HA 0.520 4.860 4.340 0.001 0.000 0.273 311 L C 1.173 177.964 176.870 -0.132 0.000 1.228 311 L CA 1.094 55.812 54.840 -0.203 0.000 0.827 311 L CB -0.368 41.330 42.059 -0.601 0.000 1.099 311 L HN 0.723 nan 8.230 nan 0.000 0.494 312 G N 3.474 112.198 108.800 -0.127 0.000 2.521 312 G HA2 -0.264 3.696 3.960 0.001 0.000 0.939 312 G HA3 -0.264 3.696 3.960 0.001 0.000 0.939 312 G C -2.357 172.714 174.900 0.285 0.000 1.342 312 G CA -0.228 44.958 45.100 0.144 0.000 0.898 312 G HN 0.764 nan 8.290 nan 0.000 0.521 313 P HA 0.145 nan 4.420 nan 0.000 0.262 313 P C 0.111 177.547 177.300 0.226 0.000 1.182 313 P CA 0.410 63.630 63.100 0.199 0.000 0.761 313 P CB 0.398 32.179 31.700 0.135 0.000 0.795 314 Q N 1.145 121.021 119.800 0.128 0.000 2.368 314 Q HA 0.129 4.470 4.340 0.001 0.000 0.237 314 Q C 1.271 177.266 176.000 -0.009 0.000 0.987 314 Q CA 0.017 55.876 55.803 0.092 0.000 0.896 314 Q CB 0.293 29.051 28.738 0.035 0.000 1.241 314 Q HN 0.424 nan 8.270 nan 0.000 0.485 315 T N 0.781 115.296 114.554 -0.066 0.000 2.821 315 T HA -0.158 4.192 4.350 0.001 0.000 0.267 315 T C 1.089 175.531 174.700 -0.430 0.000 1.046 315 T CA 1.540 63.518 62.100 -0.203 0.000 1.139 315 T CB -0.227 68.540 68.868 -0.169 0.000 0.871 315 T HN 0.742 nan 8.240 nan 0.000 0.454 316 D N 2.136 122.188 120.400 -0.581 0.000 2.117 316 D HA -0.155 4.485 4.640 0.001 0.000 0.197 316 D C 1.829 177.968 176.300 -0.269 0.000 0.987 316 D CA 1.213 54.837 54.000 -0.628 0.000 0.829 316 D CB -0.566 40.005 40.800 -0.382 0.000 0.961 316 D HN 0.486 nan 8.370 nan 0.000 0.460 317 E N 0.645 120.752 120.200 -0.155 0.000 2.028 317 E HA -0.099 4.251 4.350 0.001 0.000 0.191 317 E C 2.283 178.835 176.600 -0.080 0.000 0.988 317 E CA 1.300 57.650 56.400 -0.083 0.000 0.799 317 E CB -0.216 29.462 29.700 -0.037 0.000 0.755 317 E HN 0.185 nan 8.360 nan 0.000 0.447 318 S N 1.304 116.954 115.700 -0.083 0.000 2.387 318 S HA -0.173 4.298 4.470 0.001 0.000 0.230 318 S C 2.087 176.639 174.600 -0.080 0.000 1.035 318 S CA 0.978 59.139 58.200 -0.066 0.000 1.014 318 S CB -0.270 62.895 63.200 -0.060 0.000 0.836 318 S HN 0.201 nan 8.310 nan 0.000 0.466 319 I N 1.109 121.605 120.570 -0.123 0.000 2.163 319 I HA -0.203 3.968 4.170 0.001 0.000 0.240 319 I C 2.617 178.692 176.117 -0.071 0.000 1.081 319 I CA 1.265 62.502 61.300 -0.105 0.000 1.353 319 I CB -0.282 37.627 38.000 -0.153 0.000 1.054 319 I HN 0.240 nan 8.210 nan 0.000 0.407 320 K N 0.923 121.278 120.400 -0.076 0.000 2.026 320 K HA -0.159 4.161 4.320 0.001 0.000 0.208 320 K C 2.095 178.674 176.600 -0.035 0.000 1.048 320 K CA 1.627 57.886 56.287 -0.046 0.000 0.929 320 K CB -0.454 32.020 32.500 -0.043 0.000 0.713 320 K HN 0.388 nan 8.250 nan 0.000 0.439 321 G N 1.465 110.242 108.800 -0.038 0.000 2.545 321 G HA2 -0.296 3.665 3.960 0.001 0.000 0.217 321 G HA3 -0.296 3.665 3.960 0.001 0.000 0.217 321 G C 1.477 176.361 174.900 -0.027 0.000 1.218 321 G CA 1.201 46.284 45.100 -0.028 0.000 0.787 321 G HN 0.242 nan 8.290 nan 0.000 0.571 322 L N -0.275 120.928 121.223 -0.032 0.000 2.013 322 L HA -0.185 4.156 4.340 0.001 0.000 0.212 322 L C 3.063 179.918 176.870 -0.025 0.000 1.073 322 L CA 1.326 56.148 54.840 -0.031 0.000 0.753 322 L CB -0.654 41.383 42.059 -0.037 0.000 0.890 322 L HN 0.433 nan 8.230 nan 0.000 0.432 323 c N 0.651 119.238 118.600 -0.023 0.000 2.413 323 c HA -0.190 4.381 4.570 0.001 0.000 0.276 323 c C 2.477 176.560 174.090 -0.012 0.000 1.236 323 c CA 1.316 57.636 56.329 -0.015 0.000 1.735 323 c CB -0.822 41.680 42.510 -0.013 0.000 2.031 323 c HN 0.514 nan 8.230 nan 0.000 0.474 324 E N -0.664 119.527 120.200 -0.014 0.000 2.511 324 E HA -0.030 4.321 4.350 0.001 0.000 0.196 324 E C 1.531 178.124 176.600 -0.012 0.000 1.066 324 E CA 0.285 56.678 56.400 -0.011 0.000 0.871 324 E CB -0.025 29.669 29.700 -0.011 0.000 0.863 324 E HN 0.658 nan 8.360 nan 0.000 0.520 325 R N -0.433 120.058 120.500 -0.014 0.000 2.543 325 R HA 0.161 4.502 4.340 0.001 0.000 0.323 325 R C 0.765 177.056 176.300 -0.016 0.000 1.002 325 R CA 0.370 56.461 56.100 -0.015 0.000 1.106 325 R CB 1.185 31.474 30.300 -0.018 0.000 1.280 325 R HN 0.214 nan 8.270 nan 0.000 0.549 326 G N 1.459 110.250 108.800 -0.014 0.000 2.179 326 G HA2 -0.206 3.754 3.960 0.001 0.000 0.220 326 G HA3 -0.206 3.754 3.960 0.001 0.000 0.220 326 G C -0.078 174.812 174.900 -0.017 0.000 0.990 326 G CA -0.535 44.557 45.100 -0.014 0.000 0.646 326 G HN 0.052 nan 8.290 nan 0.000 0.517 327 R N 0.837 121.324 120.500 -0.021 0.000 2.522 327 R HA 0.426 4.767 4.340 0.001 0.000 0.290 327 R C 0.652 176.940 176.300 -0.020 0.000 1.216 327 R CA -0.505 55.578 56.100 -0.028 0.000 1.250 327 R CB 0.406 30.684 30.300 -0.036 0.000 1.143 327 R HN 0.419 nan 8.270 nan 0.000 0.553 328 K N 0.911 121.305 120.400 -0.011 0.000 2.493 328 K HA 0.184 4.504 4.320 0.001 0.000 0.207 328 K C -0.376 176.241 176.600 0.028 0.000 1.033 328 K CA 0.058 56.350 56.287 0.008 0.000 1.161 328 K CB 0.309 32.816 32.500 0.012 0.000 0.873 328 K HN 0.318 nan 8.250 nan 0.000 0.491 329 N N 1.426 120.126 118.700 -0.000 0.000 2.577 329 N HA 0.329 5.069 4.740 0.001 0.000 0.275 329 N C -1.368 174.098 175.510 -0.073 0.000 1.091 329 N CA -0.319 52.731 53.050 0.001 0.000 0.843 329 N CB 1.316 39.746 38.487 -0.095 0.000 1.295 329 N HN -0.037 nan 8.380 nan 0.000 0.530 330 I N 1.911 122.511 120.570 0.050 0.000 2.509 330 I HA 0.412 4.582 4.170 0.001 0.000 0.293 330 I C -1.132 175.075 176.117 0.151 0.000 1.020 330 I CA -1.085 60.229 61.300 0.023 0.000 1.088 330 I CB 1.929 39.941 38.000 0.020 0.000 1.267 330 I HN 0.219 nan 8.210 nan 0.000 0.430 331 L N 7.513 128.773 121.223 0.063 0.000 2.342 331 L HA 0.563 4.904 4.340 0.001 0.000 0.276 331 L C -1.051 175.808 176.870 -0.017 0.000 0.997 331 L CA -0.280 54.642 54.840 0.136 0.000 0.838 331 L CB 1.117 43.244 42.059 0.114 0.000 1.224 331 L HN 0.445 nan 8.230 nan 0.000 0.416 332 L N 5.403 126.629 121.223 0.006 0.000 2.399 332 L HA 0.717 5.057 4.340 0.001 0.000 0.266 332 L C -0.590 176.239 176.870 -0.069 0.000 1.114 332 L CA -0.873 53.943 54.840 -0.040 0.000 0.804 332 L CB 1.610 43.683 42.059 0.024 0.000 1.146 332 L HN 0.359 nan 8.230 nan 0.000 0.451 333 V N 2.208 122.054 119.914 -0.113 0.000 2.567 333 V HA 0.238 4.359 4.120 0.001 0.000 0.298 333 V C -2.327 173.754 176.094 -0.021 0.000 1.047 333 V CA -1.037 61.214 62.300 -0.082 0.000 0.880 333 V CB 2.015 33.653 31.823 -0.309 0.000 1.009 333 V HN 0.575 nan 8.190 nan 0.000 0.429 334 P HA 0.156 nan 4.420 nan 0.000 0.238 334 P C 1.171 178.462 177.300 -0.015 0.000 1.714 334 P CA 0.016 63.173 63.100 0.096 0.000 0.908 334 P CB -0.070 31.808 31.700 0.296 0.000 1.893 335 I N 0.506 120.951 120.570 -0.208 0.000 2.597 335 I HA -0.267 3.904 4.170 0.001 0.000 0.262 335 I C 1.531 177.454 176.117 -0.324 0.000 1.194 335 I CA 1.332 62.354 61.300 -0.462 0.000 1.437 335 I CB -0.280 37.503 38.000 -0.361 0.000 1.096 335 I HN 0.088 nan 8.210 nan 0.000 0.451 336 A N -1.851 120.765 122.820 -0.341 0.000 2.469 336 A HA 0.364 4.685 4.320 0.001 0.000 0.245 336 A C 0.661 178.201 177.584 -0.073 0.000 1.221 336 A CA -0.369 51.533 52.037 -0.224 0.000 0.946 336 A CB -0.218 18.697 19.000 -0.142 0.000 1.049 336 A HN 0.246 nan 8.150 nan 0.000 0.529 337 F N -1.005 119.074 119.950 0.215 0.000 2.525 337 F HA 0.440 4.968 4.527 0.001 0.000 0.346 337 F C 1.721 177.540 175.800 0.033 0.000 1.072 337 F CA -0.091 58.009 58.000 0.166 0.000 1.033 337 F CB 1.518 40.604 39.000 0.142 0.000 1.324 337 F HN 0.031 nan 8.300 nan 0.000 0.491 338 T N -3.765 110.879 114.554 0.149 0.000 2.986 338 T HA 0.258 4.609 4.350 0.001 0.000 0.264 338 T C -0.075 174.419 174.700 -0.344 0.000 0.964 338 T CA 0.265 62.260 62.100 -0.176 0.000 0.895 338 T CB 0.057 68.895 68.868 -0.050 0.000 1.163 338 T HN 0.623 nan 8.240 nan 0.000 0.517 339 S N 0.020 115.546 115.700 -0.291 0.000 2.615 339 S HA 0.520 4.991 4.470 0.001 0.000 0.269 339 S C -2.024 172.205 174.600 -0.618 0.000 1.161 339 S CA -0.911 56.972 58.200 -0.529 0.000 0.817 339 S CB 1.414 64.405 63.200 -0.347 0.000 1.131 339 S HN 0.046 nan 8.310 nan 0.000 0.467 340 D N 1.467 121.496 120.400 -0.617 0.000 2.360 340 D HA 0.606 5.246 4.640 0.001 0.000 0.242 340 D C 0.183 176.298 176.300 -0.308 0.000 1.184 340 D CA 1.083 54.838 54.000 -0.409 0.000 0.930 340 D CB 0.580 41.310 40.800 -0.116 0.000 1.161 340 D HN 0.840 nan 8.370 nan 0.000 0.447 341 H N -2.308 116.763 119.070 0.001 0.000 2.837 341 H HA 0.085 4.641 4.556 0.001 0.000 0.256 341 H C 0.690 176.004 175.328 -0.025 0.000 1.467 341 H CA -0.698 55.361 56.048 0.017 0.000 1.131 341 H CB -0.422 29.316 29.762 -0.041 0.000 1.788 341 H HN 0.292 nan 8.280 nan 0.000 0.568 342 I N 0.342 121.023 120.570 0.184 0.000 2.151 342 I HA -0.294 3.877 4.170 0.001 0.000 0.243 342 I C 1.524 177.672 176.117 0.051 0.000 1.080 342 I CA 1.707 62.977 61.300 -0.049 0.000 1.339 342 I CB -0.198 37.594 38.000 -0.348 0.000 1.039 342 I HN 0.478 nan 8.210 nan 0.000 0.409 343 K N 0.290 120.748 120.400 0.097 0.000 2.160 343 K HA -0.204 4.116 4.320 0.001 0.000 0.206 343 K C 1.899 178.589 176.600 0.151 0.000 1.047 343 K CA 2.169 58.520 56.287 0.106 0.000 0.930 343 K CB -1.043 31.429 32.500 -0.046 0.000 0.720 343 K HN 0.635 nan 8.250 nan 0.000 0.450 344 T N -1.782 112.840 114.554 0.114 0.000 3.111 344 T HA 0.141 4.491 4.350 0.001 0.000 0.236 344 T C 2.201 176.910 174.700 0.015 0.000 0.984 344 T CA -0.154 61.989 62.100 0.070 0.000 1.195 344 T CB -0.560 68.323 68.868 0.025 0.000 0.929 344 T HN 0.006 nan 8.240 nan 0.000 0.431 345 L N -0.582 120.654 121.223 0.021 0.000 2.129 345 L HA -0.040 4.300 4.340 0.001 0.000 0.212 345 L C 2.513 179.389 176.870 0.009 0.000 1.087 345 L CA 1.846 56.698 54.840 0.021 0.000 0.757 345 L CB -0.538 41.559 42.059 0.063 0.000 0.896 345 L HN 0.311 nan 8.230 nan 0.000 0.434 346 Y N -0.228 120.016 120.300 -0.095 0.000 2.333 346 Y HA -0.038 4.513 4.550 0.001 0.000 0.287 346 Y C 2.587 178.369 175.900 -0.197 0.000 1.149 346 Y CA 0.923 58.939 58.100 -0.140 0.000 1.193 346 Y CB -0.003 38.347 38.460 -0.185 0.000 1.175 346 Y HN -0.016 nan 8.280 nan 0.000 0.518 347 E N 0.445 120.582 120.200 -0.104 0.000 2.007 347 E HA -0.252 4.099 4.350 0.001 0.000 0.203 347 E C 2.100 178.316 176.600 -0.639 0.000 1.020 347 E CA 2.312 58.487 56.400 -0.375 0.000 0.845 347 E CB -0.491 29.096 29.700 -0.188 0.000 0.779 347 E HN 0.510 nan 8.360 nan 0.000 0.466 348 L N 0.594 121.659 121.223 -0.264 0.000 2.046 348 L HA -0.204 4.136 4.340 0.001 0.000 0.208 348 L C 2.249 179.070 176.870 -0.082 0.000 1.077 348 L CA 1.217 56.027 54.840 -0.050 0.000 0.747 348 L CB -0.344 41.780 42.059 0.109 0.000 0.896 348 L HN 0.175 nan 8.230 nan 0.000 0.432 349 D N -0.252 120.070 120.400 -0.130 0.000 2.137 349 D HA -0.032 4.608 4.640 0.001 0.000 0.202 349 D C 2.228 178.415 176.300 -0.188 0.000 0.970 349 D CA 1.215 55.140 54.000 -0.124 0.000 0.837 349 D CB 0.205 40.948 40.800 -0.096 0.000 0.981 349 D HN 0.286 nan 8.370 nan 0.000 0.475 350 I N -0.146 120.218 120.570 -0.343 0.000 2.947 350 I HA 0.003 4.173 4.170 0.001 0.000 0.263 350 I C 2.260 178.127 176.117 -0.416 0.000 1.130 350 I CA 0.217 61.275 61.300 -0.403 0.000 1.448 350 I CB 0.048 37.681 38.000 -0.612 0.000 1.222 350 I HN -0.133 nan 8.210 nan 0.000 0.453 351 E N 0.851 120.687 120.200 -0.607 0.000 2.031 351 E HA -0.224 4.127 4.350 0.001 0.000 0.193 351 E C 2.056 178.550 176.600 -0.177 0.000 0.994 351 E CA 1.920 58.047 56.400 -0.456 0.000 0.800 351 E CB 0.028 29.352 29.700 -0.626 0.000 0.752 351 E HN 0.399 nan 8.360 nan 0.000 0.447 352 Y N -0.350 119.884 120.300 -0.110 0.000 2.301 352 Y HA 0.207 4.757 4.550 0.001 0.000 0.295 352 Y C 2.529 178.393 175.900 -0.059 0.000 1.126 352 Y CA 0.525 58.587 58.100 -0.064 0.000 1.154 352 Y CB -0.477 37.959 38.460 -0.039 0.000 1.075 352 Y HN -0.024 nan 8.280 nan 0.000 0.534 353 S N -0.327 115.417 115.700 0.074 0.000 2.522 353 S HA -0.070 4.400 4.470 0.001 0.000 0.227 353 S C 1.586 176.177 174.600 -0.016 0.000 0.986 353 S CA 0.858 59.072 58.200 0.023 0.000 0.929 353 S CB -0.024 63.175 63.200 -0.003 0.000 0.769 353 S HN 0.504 nan 8.310 nan 0.000 0.529 354 Q N -0.662 119.112 119.800 -0.043 0.000 2.644 354 Q HA 0.176 4.516 4.340 0.001 0.000 0.220 354 Q C 2.002 177.982 176.000 -0.034 0.000 0.866 354 Q CA 0.375 56.148 55.803 -0.050 0.000 0.915 354 Q CB 0.049 28.736 28.738 -0.084 0.000 1.191 354 Q HN 0.276 nan 8.270 nan 0.000 0.641 355 V N 1.431 121.319 119.914 -0.043 0.000 2.256 355 V HA -0.193 3.928 4.120 0.001 0.000 0.240 355 V C 2.165 178.265 176.094 0.011 0.000 1.036 355 V CA 1.491 63.779 62.300 -0.020 0.000 1.008 355 V CB -0.529 31.274 31.823 -0.032 0.000 0.648 355 V HN 0.279 nan 8.190 nan 0.000 0.453 356 L N 1.193 122.442 121.223 0.043 0.000 2.079 356 L HA -0.088 4.252 4.340 0.001 0.000 0.210 356 L C 2.362 179.252 176.870 0.033 0.000 1.081 356 L CA 2.415 57.289 54.840 0.057 0.000 0.752 356 L CB -1.049 41.078 42.059 0.115 0.000 0.896 356 L HN 0.247 nan 8.230 nan 0.000 0.433 357 A N -1.014 121.826 122.820 0.034 0.000 2.019 357 A HA -0.212 4.109 4.320 0.001 0.000 0.219 357 A C 2.311 179.902 177.584 0.013 0.000 1.164 357 A CA 1.744 53.795 52.037 0.023 0.000 0.644 357 A CB -0.483 18.531 19.000 0.025 0.000 0.805 357 A HN 0.442 nan 8.150 nan 0.000 0.449 358 K N 0.737 121.142 120.400 0.008 0.000 1.991 358 K HA -0.153 4.168 4.320 0.001 0.000 0.207 358 K C 1.963 178.566 176.600 0.005 0.000 1.045 358 K CA 1.835 58.124 56.287 0.003 0.000 0.937 358 K CB -0.367 32.131 32.500 -0.002 0.000 0.720 358 K HN 0.707 nan 8.250 nan 0.000 0.438 359 E N -0.075 120.129 120.200 0.007 0.000 2.038 359 E HA -0.263 4.088 4.350 0.001 0.000 0.195 359 E C 2.234 178.837 176.600 0.005 0.000 1.000 359 E CA 1.633 58.036 56.400 0.006 0.000 0.803 359 E CB -0.972 28.733 29.700 0.008 0.000 0.750 359 E HN 0.517 nan 8.360 nan 0.000 0.448 360 c N 0.674 119.277 118.600 0.005 0.000 2.472 360 c HA 0.391 4.962 4.570 0.001 0.000 0.278 360 c C 1.710 175.802 174.090 0.003 0.000 1.447 360 c CA -0.103 56.227 56.329 0.002 0.000 1.773 360 c CB -1.459 41.050 42.510 -0.001 0.000 1.793 360 c HN 0.672 nan 8.230 nan 0.000 0.544 361 G N 1.368 110.172 108.800 0.006 0.000 2.353 361 G HA2 -0.031 3.930 3.960 0.001 0.000 0.294 361 G HA3 -0.031 3.930 3.960 0.001 0.000 0.294 361 G C -0.085 174.822 174.900 0.011 0.000 1.077 361 G CA 0.569 45.674 45.100 0.007 0.000 1.098 361 G HN 1.919 nan 8.290 nan 0.000 0.511 362 V N -2.045 117.879 119.914 0.016 0.000 3.319 362 V HA 0.678 4.798 4.120 0.001 0.000 0.303 362 V C 1.374 177.487 176.094 0.032 0.000 1.094 362 V CA 0.846 63.161 62.300 0.024 0.000 1.106 362 V CB 1.344 33.188 31.823 0.034 0.000 1.099 362 V HN 0.349 nan 8.190 nan 0.000 0.476 363 E N 1.644 121.871 120.200 0.045 0.000 2.042 363 E HA 0.162 4.513 4.350 0.001 0.000 0.189 363 E C -0.091 176.554 176.600 0.073 0.000 0.974 363 E CA 1.418 57.850 56.400 0.054 0.000 0.806 363 E CB 0.061 29.798 29.700 0.061 0.000 0.769 363 E HN 0.966 nan 8.360 nan 0.000 0.451 364 N N -0.806 117.968 118.700 0.124 0.000 2.406 364 N HA 0.363 5.104 4.740 0.001 0.000 0.283 364 N C -1.639 174.009 175.510 0.230 0.000 1.074 364 N CA -0.329 52.809 53.050 0.147 0.000 0.916 364 N CB 2.471 41.089 38.487 0.218 0.000 1.639 364 N HN -0.039 nan 8.380 nan 0.000 0.485 365 I N 1.427 122.071 120.570 0.123 0.000 2.466 365 I HA 0.547 4.717 4.170 0.001 0.000 0.289 365 I C -1.117 175.029 176.117 0.050 0.000 1.026 365 I CA -0.479 60.908 61.300 0.145 0.000 1.078 365 I CB 0.889 38.937 38.000 0.081 0.000 1.249 365 I HN 0.466 nan 8.210 nan 0.000 0.429 366 R N 5.594 126.155 120.500 0.102 0.000 2.867 366 R HA 0.628 4.968 4.340 0.001 0.000 0.268 366 R C -1.143 175.178 176.300 0.036 0.000 1.014 366 R CA -1.044 55.031 56.100 -0.042 0.000 0.946 366 R CB 2.358 32.471 30.300 -0.311 0.000 1.208 366 R HN 0.509 nan 8.270 nan 0.000 0.477 367 R N 0.665 121.156 120.500 -0.016 0.000 2.513 367 R HA 0.512 4.852 4.340 0.001 0.000 0.301 367 R C -1.067 175.221 176.300 -0.020 0.000 0.968 367 R CA -0.461 55.638 56.100 -0.001 0.000 0.872 367 R CB 1.870 32.166 30.300 -0.007 0.000 1.177 367 R HN 0.796 nan 8.270 nan 0.000 0.444 368 A N 3.460 126.284 122.820 0.005 0.000 2.498 368 A HA 0.066 4.387 4.320 0.001 0.000 0.239 368 A C 0.066 177.587 177.584 -0.104 0.000 1.068 368 A CA -0.078 51.960 52.037 0.001 0.000 0.766 368 A CB 0.111 19.168 19.000 0.096 0.000 1.003 368 A HN 0.864 nan 8.150 nan 0.000 0.497 369 E N 2.490 122.521 120.200 -0.282 0.000 2.366 369 E HA 0.373 4.723 4.350 0.001 0.000 0.266 369 E C -0.371 175.916 176.600 -0.522 0.000 1.051 369 E CA -0.416 55.741 56.400 -0.406 0.000 0.884 369 E CB 0.605 30.031 29.700 -0.456 0.000 1.006 369 E HN 0.448 nan 8.360 nan 0.000 0.417 370 S N 2.727 118.187 115.700 -0.401 0.000 2.568 370 S HA 0.012 4.482 4.470 0.001 0.000 0.282 370 S C 1.389 175.694 174.600 -0.492 0.000 1.338 370 S CA -0.525 57.433 58.200 -0.403 0.000 1.045 370 S CB 0.457 63.394 63.200 -0.438 0.000 0.873 370 S HN 0.564 nan 8.310 nan 0.000 0.516 371 L N 2.059 122.989 121.223 -0.489 0.000 2.051 371 L HA -0.303 4.038 4.340 0.001 0.000 0.214 371 L C 1.655 178.242 176.870 -0.472 0.000 1.076 371 L CA 1.071 55.608 54.840 -0.504 0.000 0.758 371 L CB -1.004 40.442 42.059 -1.021 0.000 0.890 371 L HN 0.658 nan 8.230 nan 0.000 0.433 372 N N -0.133 118.155 118.700 -0.686 0.000 1.061 372 N HA -0.304 4.436 4.740 0.001 0.000 0.140 372 N C 1.251 176.618 175.510 -0.239 0.000 0.477 372 N CA 2.200 54.733 53.050 -0.861 0.000 0.925 372 N CB -1.456 35.943 38.487 -1.815 0.000 1.473 372 N HN 0.407 nan 8.380 nan 0.000 0.510 373 G N 0.873 109.619 108.800 -0.090 0.000 2.776 373 G HA2 -0.125 3.836 3.960 0.001 0.000 0.209 373 G HA3 -0.125 3.836 3.960 0.001 0.000 0.209 373 G C 0.517 175.494 174.900 0.128 0.000 1.145 373 G CA 0.286 45.508 45.100 0.204 0.000 0.791 373 G HN 0.696 nan 8.290 nan 0.000 0.530 374 N N 1.034 119.779 118.700 0.075 0.000 2.386 374 N HA 0.018 4.759 4.740 0.001 0.000 0.273 374 N C -1.281 174.299 175.510 0.116 0.000 1.331 374 N CA -0.987 52.119 53.050 0.093 0.000 0.891 374 N CB 1.180 39.706 38.487 0.066 0.000 1.139 374 N HN -0.070 nan 8.380 nan 0.000 0.487 375 P HA -0.197 nan 4.420 nan 0.000 0.216 375 P C 1.380 178.705 177.300 0.042 0.000 1.150 375 P CA 0.656 63.790 63.100 0.056 0.000 0.843 375 P CB 0.177 31.901 31.700 0.039 0.000 0.787 376 L N -1.720 119.528 121.223 0.042 0.000 2.131 376 L HA -0.116 4.224 4.340 0.001 0.000 0.210 376 L C 2.134 179.034 176.870 0.050 0.000 1.092 376 L CA 1.579 56.436 54.840 0.028 0.000 0.759 376 L CB -1.290 40.775 42.059 0.010 0.000 0.903 376 L HN -0.082 nan 8.230 nan 0.000 0.435 377 F N -1.321 118.594 119.950 -0.058 0.000 2.234 377 F HA -0.197 4.330 4.527 0.001 0.000 0.299 377 F C 2.668 178.436 175.800 -0.053 0.000 1.087 377 F CA 1.325 59.294 58.000 -0.051 0.000 1.340 377 F CB -0.075 38.896 39.000 -0.049 0.000 1.031 377 F HN 0.178 nan 8.300 nan 0.000 0.500 378 S N 0.289 115.908 115.700 -0.135 0.000 2.355 378 S HA -0.231 4.240 4.470 0.001 0.000 0.222 378 S C 2.140 176.610 174.600 -0.216 0.000 1.031 378 S CA 1.597 59.674 58.200 -0.205 0.000 0.993 378 S CB -0.404 62.757 63.200 -0.064 0.000 0.859 378 S HN 0.401 nan 8.310 nan 0.000 0.453 379 K N 1.719 122.039 120.400 -0.134 0.000 2.063 379 K HA 0.077 4.398 4.320 0.001 0.000 0.208 379 K C 1.972 178.469 176.600 -0.172 0.000 1.048 379 K CA 1.766 57.987 56.287 -0.110 0.000 0.928 379 K CB -1.036 31.436 32.500 -0.046 0.000 0.713 379 K HN 0.355 nan 8.250 nan 0.000 0.442 380 A N 0.647 123.322 122.820 -0.242 0.000 1.933 380 A HA -0.054 4.266 4.320 0.001 0.000 0.218 380 A C 2.208 179.439 177.584 -0.588 0.000 1.175 380 A CA 1.503 53.304 52.037 -0.393 0.000 0.628 380 A CB -0.590 18.215 19.000 -0.324 0.000 0.814 380 A HN 0.324 nan 8.150 nan 0.000 0.444 381 L N -0.827 120.058 121.223 -0.563 0.000 1.976 381 L HA -0.184 4.157 4.340 0.001 0.000 0.209 381 L C 3.142 179.802 176.870 -0.349 0.000 1.071 381 L CA 1.214 55.796 54.840 -0.429 0.000 0.746 381 L CB -0.761 41.099 42.059 -0.331 0.000 0.890 381 L HN 0.412 nan 8.230 nan 0.000 0.432 382 A N -0.174 122.487 122.820 -0.266 0.000 1.948 382 A HA -0.320 4.000 4.320 0.001 0.000 0.220 382 A C 1.907 179.385 177.584 -0.176 0.000 1.177 382 A CA 2.380 54.290 52.037 -0.211 0.000 0.636 382 A CB -0.815 18.090 19.000 -0.159 0.000 0.815 382 A HN 0.468 nan 8.150 nan 0.000 0.449 383 D N -0.729 119.561 120.400 -0.184 0.000 2.144 383 D HA -0.082 4.559 4.640 0.001 0.000 0.199 383 D C 1.807 178.056 176.300 -0.085 0.000 0.984 383 D CA 1.041 54.993 54.000 -0.080 0.000 0.834 383 D CB -0.079 40.724 40.800 0.006 0.000 0.955 383 D HN 0.459 nan 8.370 nan 0.000 0.465 384 L N -0.716 120.321 121.223 -0.311 0.000 2.131 384 L HA -0.067 4.274 4.340 0.001 0.000 0.206 384 L C 2.305 178.956 176.870 -0.365 0.000 1.087 384 L CA 0.298 54.924 54.840 -0.357 0.000 0.767 384 L CB -0.083 41.579 42.059 -0.662 0.000 0.917 384 L HN 0.014 nan 8.230 nan 0.000 0.441 385 V N -0.880 118.754 119.914 -0.466 0.000 2.307 385 V HA -0.315 3.806 4.120 0.001 0.000 0.245 385 V C 2.519 178.541 176.094 -0.120 0.000 1.045 385 V CA 1.830 63.916 62.300 -0.357 0.000 1.024 385 V CB -0.784 30.825 31.823 -0.357 0.000 0.651 385 V HN 0.509 nan 8.190 nan 0.000 0.449 386 H N 0.677 119.654 119.070 -0.154 0.000 2.293 386 H HA -0.135 4.422 4.556 0.001 0.000 0.300 386 H C 2.486 177.790 175.328 -0.040 0.000 1.082 386 H CA 2.184 58.183 56.048 -0.081 0.000 1.308 386 H CB -0.064 29.654 29.762 -0.075 0.000 1.375 386 H HN 0.426 nan 8.280 nan 0.000 0.495 387 S N -0.401 115.388 115.700 0.147 0.000 2.368 387 S HA -0.193 4.278 4.470 0.001 0.000 0.225 387 S C 1.988 176.619 174.600 0.053 0.000 1.030 387 S CA 1.412 59.682 58.200 0.117 0.000 0.999 387 S CB -0.496 62.776 63.200 0.120 0.000 0.844 387 S HN 0.629 nan 8.310 nan 0.000 0.459 388 H N 1.728 120.756 119.070 -0.070 0.000 2.319 388 H HA -0.002 4.555 4.556 0.001 0.000 0.299 388 H C 1.799 177.087 175.328 -0.066 0.000 1.092 388 H CA 1.864 57.867 56.048 -0.075 0.000 1.302 388 H CB -0.463 29.213 29.762 -0.145 0.000 1.373 388 H HN 0.365 nan 8.280 nan 0.000 0.497 389 I N 0.128 120.598 120.570 -0.167 0.000 2.163 389 I HA -0.286 3.885 4.170 0.001 0.000 0.240 389 I C 2.609 178.610 176.117 -0.194 0.000 1.081 389 I CA 1.400 62.566 61.300 -0.224 0.000 1.353 389 I CB -0.518 37.370 38.000 -0.187 0.000 1.054 389 I HN 0.395 nan 8.210 nan 0.000 0.407 390 Q N 0.782 120.483 119.800 -0.166 0.000 2.012 390 Q HA -0.283 4.057 4.340 0.001 0.000 0.211 390 Q C 2.385 178.345 176.000 -0.068 0.000 1.009 390 Q CA 2.741 58.490 55.803 -0.090 0.000 0.866 390 Q CB -0.390 28.356 28.738 0.014 0.000 0.945 390 Q HN 0.626 nan 8.270 nan 0.000 0.414 391 S N 0.336 116.002 115.700 -0.057 0.000 2.442 391 S HA -0.200 4.271 4.470 0.001 0.000 0.236 391 S C 0.948 175.496 174.600 -0.086 0.000 1.007 391 S CA 1.098 59.270 58.200 -0.047 0.000 0.965 391 S CB -0.304 62.887 63.200 -0.015 0.000 0.773 391 S HN 0.592 nan 8.310 nan 0.000 0.504 392 N N 1.618 120.222 118.700 -0.161 0.000 2.708 392 N HA -0.221 4.520 4.740 0.001 0.000 0.251 392 N C -0.310 175.114 175.510 -0.142 0.000 1.123 392 N CA 1.179 54.125 53.050 -0.173 0.000 0.739 392 N CB -1.642 36.785 38.487 -0.101 0.000 1.113 392 N HN 0.948 nan 8.380 nan 0.000 0.561 393 E N -0.524 119.591 120.200 -0.142 0.000 2.349 393 E HA 0.188 4.539 4.350 0.001 0.000 0.265 393 E C 0.988 177.597 176.600 0.016 0.000 1.064 393 E CA -0.548 55.834 56.400 -0.030 0.000 0.886 393 E CB 0.645 30.365 29.700 0.034 0.000 1.036 393 E HN 0.338 nan 8.360 nan 0.000 0.413 394 L N 0.559 121.844 121.223 0.103 0.000 2.270 394 L HA 0.109 4.449 4.340 0.001 0.000 0.210 394 L C 0.812 177.859 176.870 0.294 0.000 1.104 394 L CA 0.358 55.321 54.840 0.205 0.000 0.804 394 L CB -0.354 41.811 42.059 0.177 0.000 0.937 394 L HN 0.814 nan 8.230 nan 0.000 0.450 395 C N -4.306 115.121 119.300 0.212 0.000 3.216 395 C HA 0.472 4.932 4.460 0.001 0.000 0.346 395 C C 0.310 175.362 174.990 0.104 0.000 1.384 395 C CA -1.178 57.927 59.018 0.145 0.000 1.208 395 C CB 0.796 28.576 27.740 0.067 0.000 1.483 395 C HN 0.239 nan 8.230 nan 0.000 0.453 396 S N 0.598 116.334 115.700 0.060 0.000 2.589 396 S HA 0.280 4.750 4.470 0.001 0.000 0.265 396 S C 0.826 175.441 174.600 0.025 0.000 1.342 396 S CA 0.634 58.864 58.200 0.050 0.000 1.005 396 S CB 0.834 64.054 63.200 0.032 0.000 0.909 396 S HN 1.165 nan 8.310 nan 0.000 0.555 397 K N 0.360 120.776 120.400 0.027 0.000 2.155 397 K HA -0.011 4.309 4.320 0.001 0.000 0.203 397 K C 2.151 178.747 176.600 -0.006 0.000 1.052 397 K CA 1.287 57.585 56.287 0.017 0.000 0.948 397 K CB -0.388 32.126 32.500 0.023 0.000 0.728 397 K HN 0.578 nan 8.250 nan 0.000 0.448 398 Q N 0.118 119.904 119.800 -0.023 0.000 2.170 398 Q HA -0.125 4.215 4.340 0.001 0.000 0.203 398 Q C 1.910 177.844 176.000 -0.111 0.000 0.976 398 Q CA 1.015 56.783 55.803 -0.058 0.000 0.858 398 Q CB -0.289 28.406 28.738 -0.070 0.000 0.907 398 Q HN 0.293 nan 8.270 nan 0.000 0.433 399 L N 0.947 122.091 121.223 -0.132 0.000 2.201 399 L HA -0.086 4.255 4.340 0.001 0.000 0.212 399 L C 1.928 178.759 176.870 -0.065 0.000 1.105 399 L CA 1.776 56.517 54.840 -0.166 0.000 0.775 399 L CB -0.604 41.361 42.059 -0.157 0.000 0.913 399 L HN 0.247 nan 8.230 nan 0.000 0.440 400 T N -2.569 111.971 114.554 -0.024 0.000 3.400 400 T HA 0.106 4.457 4.350 0.001 0.000 0.254 400 T C 0.185 174.886 174.700 0.002 0.000 1.153 400 T CA -0.032 62.072 62.100 0.007 0.000 1.012 400 T CB -0.583 68.297 68.868 0.020 0.000 0.994 400 T HN 0.065 nan 8.240 nan 0.000 0.555 401 L N 0.927 122.141 121.223 -0.015 0.000 2.482 401 L HA 0.592 4.932 4.340 0.001 0.000 0.269 401 L C -0.715 176.150 176.870 -0.008 0.000 0.967 401 L CA -0.522 54.313 54.840 -0.008 0.000 0.851 401 L CB 2.137 44.191 42.059 -0.008 0.000 1.242 401 L HN 0.063 nan 8.230 nan 0.000 0.404 402 S N 2.292 117.996 115.700 0.006 0.000 2.617 402 S HA 0.352 4.823 4.470 0.001 0.000 0.269 402 S C -0.109 174.503 174.600 0.020 0.000 1.292 402 S CA -0.550 57.660 58.200 0.017 0.000 1.010 402 S CB 0.775 63.984 63.200 0.015 0.000 0.944 402 S HN 0.793 nan 8.310 nan 0.000 0.536 403 C N 3.773 123.092 119.300 0.032 0.000 2.437 403 C HA 0.045 4.506 4.460 0.001 0.000 0.399 403 C C -0.621 174.375 174.990 0.010 0.000 1.478 403 C CA -0.774 58.259 59.018 0.025 0.000 1.538 403 C CB -0.831 26.922 27.740 0.023 0.000 2.506 403 C HN 0.734 nan 8.230 nan 0.000 0.603 404 P HA -0.157 nan 4.420 nan 0.000 0.218 404 P C 0.698 177.997 177.300 -0.002 0.000 1.154 404 P CA 1.603 64.704 63.100 0.002 0.000 0.872 404 P CB 0.055 31.755 31.700 0.001 0.000 0.790 405 L N -2.010 119.210 121.223 -0.005 0.000 2.928 405 L HA 0.189 4.530 4.340 0.001 0.000 0.246 405 L C 0.604 177.467 176.870 -0.012 0.000 1.239 405 L CA -0.761 54.072 54.840 -0.010 0.000 1.035 405 L CB -0.348 41.701 42.059 -0.016 0.000 1.360 405 L HN 0.000 nan 8.230 nan 0.000 0.529 406 C N 1.180 120.477 119.300 -0.006 0.000 2.633 406 C HA 0.175 4.636 4.460 0.001 0.000 0.415 406 C C 1.790 176.774 174.990 -0.010 0.000 1.393 406 C CA -0.082 58.932 59.018 -0.007 0.000 1.700 406 C CB 0.079 27.819 27.740 0.001 0.000 2.541 406 C HN 0.474 nan 8.230 nan 0.000 0.603 407 V N 3.314 123.219 119.914 -0.015 0.000 3.346 407 V HA 0.311 4.431 4.120 0.001 0.000 0.309 407 V C 0.581 176.666 176.094 -0.014 0.000 1.457 407 V CA 0.107 62.399 62.300 -0.014 0.000 1.069 407 V CB -0.873 30.941 31.823 -0.016 0.000 0.944 407 V HN 0.849 nan 8.190 nan 0.000 0.449 408 N N 2.388 121.078 118.700 -0.016 0.000 2.500 408 N HA 0.398 5.138 4.740 0.001 0.000 0.236 408 N C -1.821 173.675 175.510 -0.023 0.000 1.022 408 N CA -1.997 51.042 53.050 -0.018 0.000 0.935 408 N CB 1.780 40.255 38.487 -0.021 0.000 1.147 408 N HN 0.086 nan 8.380 nan 0.000 0.512 409 P HA -0.123 nan 4.420 nan 0.000 0.224 409 P C 1.127 178.393 177.300 -0.057 0.000 1.142 409 P CA 0.636 63.720 63.100 -0.025 0.000 0.778 409 P CB 0.582 32.276 31.700 -0.010 0.000 0.764 410 V N -0.643 119.228 119.914 -0.071 0.000 2.302 410 V HA -0.211 3.910 4.120 0.001 0.000 0.243 410 V C 2.335 178.312 176.094 -0.196 0.000 1.036 410 V CA 1.928 64.136 62.300 -0.152 0.000 1.020 410 V CB -1.469 30.296 31.823 -0.097 0.000 0.657 410 V HN 0.221 nan 8.190 nan 0.000 0.453 411 C N 0.489 119.732 119.300 -0.094 0.000 2.400 411 C HA -0.163 4.298 4.460 0.001 0.000 0.291 411 C C 2.691 177.652 174.990 -0.049 0.000 1.372 411 C CA 1.033 60.021 59.018 -0.049 0.000 1.800 411 C CB -1.689 26.057 27.740 0.011 0.000 1.869 411 C HN 0.577 nan 8.230 nan 0.000 0.533 412 R N 1.044 121.502 120.500 -0.069 0.000 2.127 412 R HA -0.053 4.287 4.340 0.001 0.000 0.217 412 R C 2.075 178.335 176.300 -0.067 0.000 1.074 412 R CA 0.969 57.044 56.100 -0.041 0.000 0.991 412 R CB -0.123 30.160 30.300 -0.029 0.000 0.895 412 R HN 0.456 nan 8.270 nan 0.000 0.450 413 E N 0.082 120.162 120.200 -0.199 0.000 2.072 413 E HA -0.086 4.265 4.350 0.001 0.000 0.190 413 E C 1.899 178.315 176.600 -0.306 0.000 0.982 413 E CA 1.541 57.753 56.400 -0.313 0.000 0.803 413 E CB -0.336 28.944 29.700 -0.699 0.000 0.755 413 E HN 0.299 nan 8.360 nan 0.000 0.453 414 T N 1.678 115.997 114.554 -0.393 0.000 2.720 414 T HA -0.193 4.157 4.350 0.001 0.000 0.268 414 T C 1.911 176.808 174.700 0.328 0.000 1.037 414 T CA 1.833 63.944 62.100 0.018 0.000 1.144 414 T CB -0.127 68.774 68.868 0.054 0.000 0.864 414 T HN 0.153 nan 8.240 nan 0.000 0.444 415 K N 0.891 121.400 120.400 0.181 0.000 2.044 415 K HA -0.128 4.193 4.320 0.001 0.000 0.210 415 K C 2.535 179.291 176.600 0.260 0.000 1.049 415 K CA 1.707 58.121 56.287 0.212 0.000 0.927 415 K CB -0.281 32.277 32.500 0.097 0.000 0.713 415 K HN 0.127 nan 8.250 nan 0.000 0.443 416 S N 0.104 115.919 115.700 0.192 0.000 2.382 416 S HA -0.124 4.346 4.470 0.001 0.000 0.228 416 S C 1.420 176.125 174.600 0.175 0.000 1.027 416 S CA 1.107 59.404 58.200 0.163 0.000 0.991 416 S CB -0.426 62.852 63.200 0.129 0.000 0.823 416 S HN 0.451 nan 8.310 nan 0.000 0.469 417 F N 0.809 120.813 119.950 0.090 0.000 2.346 417 F HA -0.135 4.393 4.527 0.001 0.000 0.301 417 F C 1.093 176.676 175.800 -0.361 0.000 1.070 417 F CA 1.279 59.199 58.000 -0.132 0.000 1.407 417 F CB -0.106 38.788 39.000 -0.177 0.000 1.072 417 F HN 0.194 nan 8.300 nan 0.000 0.543 418 F N -1.712 118.311 119.950 0.123 0.000 2.667 418 F HA 0.062 4.590 4.527 0.001 0.000 0.288 418 F C 2.459 178.290 175.800 0.052 0.000 1.086 418 F CA 0.771 58.824 58.000 0.088 0.000 1.297 418 F CB -0.863 38.264 39.000 0.211 0.000 1.059 418 F HN -0.108 nan 8.300 nan 0.000 0.624 419 T N -2.765 111.928 114.554 0.231 0.000 2.781 419 T HA -0.040 4.311 4.350 0.001 0.000 0.252 419 T C 1.518 176.257 174.700 0.066 0.000 1.039 419 T CA 1.085 63.266 62.100 0.135 0.000 1.147 419 T CB -0.841 68.094 68.868 0.113 0.000 0.865 419 T HN -0.020 nan 8.240 nan 0.000 0.423 420 S N 2.494 118.222 115.700 0.046 0.000 3.227 420 S HA 0.226 4.697 4.470 0.001 0.000 0.249 420 S C 0.294 174.866 174.600 -0.046 0.000 1.322 420 S CA -0.324 57.880 58.200 0.007 0.000 1.253 420 S CB -0.456 62.753 63.200 0.016 0.000 1.076 420 S HN 0.399 nan 8.310 nan 0.000 0.471 421 Q N 1.072 120.842 119.800 -0.049 0.000 2.194 421 Q HA 0.394 4.734 4.340 0.001 0.000 0.245 421 Q C -0.074 175.885 176.000 -0.069 0.000 0.993 421 Q CA -0.674 55.061 55.803 -0.114 0.000 0.930 421 Q CB 0.766 29.440 28.738 -0.106 0.000 1.238 421 Q HN 0.282 nan 8.270 nan 0.000 0.486 422 Q N 0.911 120.661 119.800 -0.084 0.000 2.327 422 Q HA 0.311 4.652 4.340 0.001 0.000 0.254 422 Q C -0.262 175.718 176.000 -0.033 0.000 0.952 422 Q CA -0.072 55.697 55.803 -0.057 0.000 0.884 422 Q CB 0.289 28.987 28.738 -0.067 0.000 1.224 422 Q HN 0.529 nan 8.270 nan 0.000 0.422 423 L N 0.000 121.205 121.223 -0.030 0.000 2.949 423 L HA 0.000 4.341 4.340 0.001 0.000 0.249 423 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 423 L CB 0.000 42.038 42.059 -0.034 0.000 0.961 423 L HN 0.000 nan 8.230 nan 0.000 0.502