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 3g2z_1_B DATA FIRST_RESID 27 DATA SEQUENCE SAVQQKLAAL EKSSGGRLGV ALIDTADNTQ VXLYRGDERF PMCSTSKVMA DATA SEQUENCE AAAVLKQSET QKQLLNQPVE IKPADLVNYN PIAEKHVNGT MTLAELSAAA DATA SEQUENCE LQYSDNTAMN KLIAQLGGPG GVTAFARAIG DETFRLDRTE PTLNTAIPGD DATA SEQUENCE PRDTTTPRAM AQTLRQLTLG HALGETQRAQ LVTWLKGNTT GAASIRAGLP DATA SEQUENCE TSWTAGDKTG SGXDYGTTND IAVIWPXQGR APLVLVTYFT QPQQNAESRR DATA SEQUENCE DVLASAARII AEGL 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.617 174.600 0.028 0.000 1.055 27 S CA 0.000 58.218 58.200 0.030 0.000 1.107 27 S CB 0.000 63.218 63.200 0.030 0.000 0.593 28 A N 0.842 123.673 122.820 0.019 0.000 1.858 28 A HA 0.066 4.386 4.320 0.000 0.000 0.216 28 A C 2.254 179.844 177.584 0.009 0.000 1.190 28 A CA 2.222 54.267 52.037 0.012 0.000 0.617 28 A CB -1.457 17.547 19.000 0.007 0.000 0.827 28 A HN 1.609 nan 8.150 nan 0.000 0.443 29 V N -0.032 119.888 119.914 0.010 0.000 2.332 29 V HA -0.293 3.827 4.120 0.000 0.000 0.248 29 V C 2.493 178.592 176.094 0.008 0.000 1.055 29 V CA 2.731 65.032 62.300 0.002 0.000 1.038 29 V CB -0.675 31.153 31.823 0.008 0.000 0.651 29 V HN 0.624 nan 8.190 nan 0.000 0.450 30 Q N -0.405 119.423 119.800 0.046 0.000 2.084 30 Q HA -0.259 4.081 4.340 0.000 0.000 0.202 30 Q C 2.248 178.293 176.000 0.074 0.000 0.978 30 Q CA 2.329 58.192 55.803 0.101 0.000 0.844 30 Q CB -0.431 28.379 28.738 0.120 0.000 0.898 30 Q HN 0.775 nan 8.270 nan 0.000 0.426 31 Q N 0.445 120.271 119.800 0.043 0.000 2.050 31 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 31 Q C 2.086 178.082 176.000 -0.007 0.000 0.980 31 Q CA 1.268 57.088 55.803 0.028 0.000 0.840 31 Q CB -0.065 28.684 28.738 0.020 0.000 0.898 31 Q HN 0.292 nan 8.270 nan 0.000 0.424 32 K N 0.432 120.814 120.400 -0.029 0.000 2.057 32 K HA -0.109 4.211 4.320 0.000 0.000 0.207 32 K C 2.054 178.584 176.600 -0.116 0.000 1.049 32 K CA 1.003 57.254 56.287 -0.059 0.000 0.931 32 K CB -0.072 32.395 32.500 -0.055 0.000 0.714 32 K HN 0.142 nan 8.250 nan 0.000 0.440 33 L N 0.328 121.444 121.223 -0.178 0.000 2.093 33 L HA -0.140 4.200 4.340 0.000 0.000 0.208 33 L C 2.563 179.147 176.870 -0.476 0.000 1.085 33 L CA 0.970 55.575 54.840 -0.392 0.000 0.755 33 L CB -0.542 41.170 42.059 -0.579 0.000 0.904 33 L HN 0.211 nan 8.230 nan 0.000 0.435 34 A N 0.154 122.834 122.820 -0.234 0.000 1.902 34 A HA -0.171 4.149 4.320 0.000 0.000 0.217 34 A C 2.539 180.120 177.584 -0.004 0.000 1.181 34 A CA 1.739 53.781 52.037 0.009 0.000 0.623 34 A CB -0.674 18.426 19.000 0.167 0.000 0.818 34 A HN 0.392 nan 8.150 nan 0.000 0.443 35 A N -0.421 122.381 122.820 -0.029 0.000 1.902 35 A HA -0.028 4.292 4.320 0.000 0.000 0.217 35 A C 2.146 179.709 177.584 -0.036 0.000 1.181 35 A CA 1.743 53.769 52.037 -0.019 0.000 0.623 35 A CB -0.653 18.333 19.000 -0.023 0.000 0.818 35 A HN 0.777 nan 8.150 nan 0.000 0.443 36 L N 0.190 121.364 121.223 -0.082 0.000 2.017 36 L HA -0.165 4.175 4.340 0.000 0.000 0.208 36 L C 2.265 179.097 176.870 -0.064 0.000 1.073 36 L CA 2.803 57.586 54.840 -0.096 0.000 0.745 36 L CB -0.724 41.245 42.059 -0.149 0.000 0.894 36 L HN 0.607 nan 8.230 nan 0.000 0.432 37 E N -0.629 119.539 120.200 -0.053 0.000 2.085 37 E HA -0.262 4.088 4.350 0.000 0.000 0.194 37 E C 2.108 178.774 176.600 0.110 0.000 0.994 37 E CA 1.229 57.673 56.400 0.073 0.000 0.801 37 E CB -0.022 29.766 29.700 0.147 0.000 0.743 37 E HN 0.429 nan 8.360 nan 0.000 0.453 38 K N 0.224 120.669 120.400 0.075 0.000 2.020 38 K HA -0.137 4.183 4.320 0.000 0.000 0.212 38 K C 2.379 179.015 176.600 0.060 0.000 1.050 38 K CA 1.558 57.888 56.287 0.071 0.000 0.929 38 K CB -0.415 32.115 32.500 0.050 0.000 0.714 38 K HN 0.057 nan 8.250 nan 0.000 0.443 39 S N 0.868 116.588 115.700 0.033 0.000 2.402 39 S HA -0.100 4.370 4.470 0.000 0.000 0.229 39 S C 2.031 176.657 174.600 0.043 0.000 1.021 39 S CA 1.482 59.696 58.200 0.024 0.000 0.974 39 S CB -0.152 63.044 63.200 -0.006 0.000 0.800 39 S HN 0.490 nan 8.310 nan 0.000 0.484 40 S N 0.679 116.416 115.700 0.061 0.000 2.428 40 S HA 0.135 4.605 4.470 0.000 0.000 0.230 40 S C 1.781 176.525 174.600 0.240 0.000 1.014 40 S CA 1.177 59.447 58.200 0.117 0.000 0.957 40 S CB -0.632 62.620 63.200 0.087 0.000 0.784 40 S HN 0.783 nan 8.310 nan 0.000 0.499 41 G N 0.282 109.198 108.800 0.192 0.000 2.189 41 G HA2 -0.120 3.840 3.960 0.000 0.000 0.267 41 G HA3 -0.120 3.840 3.960 0.000 0.000 0.267 41 G C 0.456 175.458 174.900 0.169 0.000 0.975 41 G CA 0.368 45.565 45.100 0.160 0.000 0.644 41 G HN 1.171 nan 8.290 nan 0.000 0.537 42 G N -1.130 107.839 108.800 0.281 0.000 3.119 42 G HA2 0.694 4.654 3.960 0.000 0.000 0.206 42 G HA3 0.694 4.654 3.960 0.000 0.000 0.206 42 G C -0.396 174.598 174.900 0.157 0.000 1.313 42 G CA -0.276 44.863 45.100 0.065 0.000 1.010 42 G HN 0.574 nan 8.290 nan 0.000 0.578 43 R N -0.495 120.015 120.500 0.017 0.000 2.393 43 R HA 0.555 4.895 4.340 0.000 0.000 0.315 43 R C -1.654 174.946 176.300 0.501 0.000 0.952 43 R CA -0.611 55.629 56.100 0.233 0.000 0.842 43 R CB 1.251 31.610 30.300 0.097 0.000 1.163 43 R HN 0.341 nan 8.270 nan 0.000 0.450 44 L N 3.516 125.099 121.223 0.601 0.000 2.307 44 L HA 0.724 5.064 4.340 0.000 0.000 0.284 44 L C -0.674 176.488 176.870 0.487 0.000 1.023 44 L CA -0.048 55.117 54.840 0.543 0.000 0.810 44 L CB 2.006 44.273 42.059 0.348 0.000 1.231 44 L HN 0.728 nan 8.230 nan 0.000 0.423 45 G N 4.285 113.101 108.800 0.026 0.000 2.590 45 G HA2 0.645 4.605 3.960 0.000 0.000 0.310 45 G HA3 0.645 4.605 3.960 0.000 0.000 0.310 45 G C -1.872 172.950 174.900 -0.130 0.000 1.347 45 G CA -0.438 44.591 45.100 -0.118 0.000 0.963 45 G HN 0.532 nan 8.290 nan 0.000 0.494 46 V N 0.708 120.634 119.914 0.020 0.000 2.686 46 V HA 0.838 4.958 4.120 0.000 0.000 0.306 46 V C -0.143 175.937 176.094 -0.022 0.000 1.065 46 V CA -0.761 61.518 62.300 -0.035 0.000 0.894 46 V CB 1.741 33.570 31.823 0.011 0.000 1.004 46 V HN 1.257 nan 8.190 nan 0.000 0.424 47 A N 4.545 127.314 122.820 -0.085 0.000 2.375 47 A HA 0.859 5.179 4.320 0.000 0.000 0.295 47 A C -1.468 176.076 177.584 -0.066 0.000 1.066 47 A CA -0.434 51.569 52.037 -0.056 0.000 0.722 47 A CB 1.426 20.388 19.000 -0.063 0.000 1.206 47 A HN 0.918 nan 8.150 nan 0.000 0.435 48 L N 3.325 124.524 121.223 -0.040 0.000 2.317 48 L HA 0.807 5.147 4.340 0.000 0.000 0.281 48 L C -1.060 175.784 176.870 -0.043 0.000 1.024 48 L CA -0.353 54.461 54.840 -0.044 0.000 0.810 48 L CB 1.130 43.172 42.059 -0.027 0.000 1.240 48 L HN 0.583 nan 8.230 nan 0.000 0.427 49 I N 4.134 124.668 120.570 -0.059 0.000 2.389 49 I HA 0.320 4.490 4.170 0.000 0.000 0.288 49 I C -0.965 175.107 176.117 -0.075 0.000 0.999 49 I CA -0.588 60.676 61.300 -0.059 0.000 1.129 49 I CB 1.710 39.672 38.000 -0.063 0.000 1.288 49 I HN 0.529 nan 8.210 nan 0.000 0.444 50 D N 4.568 124.931 120.400 -0.062 0.000 2.396 50 D HA 0.092 4.732 4.640 0.000 0.000 0.225 50 D C 1.230 177.485 176.300 -0.076 0.000 1.121 50 D CA -0.268 53.687 54.000 -0.075 0.000 0.853 50 D CB 1.451 42.218 40.800 -0.054 0.000 1.043 50 D HN 0.679 nan 8.370 nan 0.000 0.500 51 T N 0.968 115.463 114.554 -0.099 0.000 3.113 51 T HA 0.025 4.375 4.350 0.000 0.000 0.263 51 T C 1.735 176.395 174.700 -0.066 0.000 1.143 51 T CA 0.702 62.752 62.100 -0.082 0.000 1.090 51 T CB 0.034 68.843 68.868 -0.098 0.000 0.922 51 T HN 0.270 nan 8.240 nan 0.000 0.521 52 A N 2.778 125.556 122.820 -0.071 0.000 1.940 52 A HA -0.045 4.275 4.320 0.000 0.000 0.219 52 A C 1.858 179.420 177.584 -0.037 0.000 1.176 52 A CA 1.728 53.732 52.037 -0.054 0.000 0.631 52 A CB -0.358 18.606 19.000 -0.060 0.000 0.814 52 A HN 0.782 nan 8.150 nan 0.000 0.446 53 D N -4.876 115.503 120.400 -0.035 0.000 2.523 53 D HA 0.072 4.712 4.640 0.000 0.000 0.269 53 D C 0.027 176.314 176.300 -0.022 0.000 1.374 53 D CA 0.049 54.035 54.000 -0.024 0.000 0.820 53 D CB -0.838 39.950 40.800 -0.020 0.000 1.211 53 D HN 0.133 nan 8.370 nan 0.000 0.502 54 N N 0.517 119.200 118.700 -0.028 0.000 2.741 54 N HA -0.148 4.592 4.740 0.000 0.000 0.251 54 N C -0.284 175.213 175.510 -0.021 0.000 1.112 54 N CA 1.519 54.553 53.050 -0.025 0.000 0.750 54 N CB -2.068 36.408 38.487 -0.018 0.000 1.119 54 N HN 0.714 nan 8.380 nan 0.000 0.561 55 T N -2.453 112.089 114.554 -0.021 0.000 2.849 55 T HA 0.566 4.916 4.350 0.000 0.000 0.284 55 T C 0.257 174.947 174.700 -0.017 0.000 1.004 55 T CA -0.382 61.709 62.100 -0.015 0.000 1.021 55 T CB 2.153 71.014 68.868 -0.011 0.000 1.013 55 T HN 0.159 nan 8.240 nan 0.000 0.527 56 Q N 0.119 119.913 119.800 -0.009 0.000 2.421 56 Q HA 0.709 5.049 4.340 0.000 0.000 0.280 56 Q C -1.208 174.794 176.000 0.004 0.000 1.085 56 Q CA -1.035 54.764 55.803 -0.007 0.000 0.807 56 Q CB 2.789 31.524 28.738 -0.005 0.000 1.405 56 Q HN 0.590 nan 8.270 nan 0.000 0.419 60 Y N 3.349 123.663 120.300 0.022 0.000 2.331 60 Y HA 0.496 5.046 4.550 0.000 0.000 0.326 60 Y C 0.393 176.347 175.900 0.091 0.000 1.020 60 Y CA -0.634 57.494 58.100 0.047 0.000 1.136 60 Y CB 1.305 39.787 38.460 0.036 0.000 1.157 60 Y HN 0.593 nan 8.280 nan 0.000 0.444 61 R N 2.851 123.224 120.500 -0.210 0.000 3.516 61 R HA -0.237 4.103 4.340 0.000 0.000 0.271 61 R C 1.198 177.593 176.300 0.159 0.000 1.098 61 R CA 0.743 56.848 56.100 0.008 0.000 0.732 61 R CB -1.642 28.770 30.300 0.187 0.000 1.152 61 R HN 0.998 nan 8.270 nan 0.000 0.455 62 G N 0.380 109.231 108.800 0.084 0.000 2.448 62 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 62 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 62 G C 0.831 175.797 174.900 0.111 0.000 1.127 62 G CA 0.964 46.119 45.100 0.092 0.000 0.766 62 G HN 0.392 nan 8.290 nan 0.000 0.552 63 D N 0.155 120.610 120.400 0.091 0.000 2.395 63 D HA 0.103 4.743 4.640 0.000 0.000 0.213 63 D C 0.350 176.698 176.300 0.081 0.000 1.110 63 D CA -0.008 54.039 54.000 0.078 0.000 0.835 63 D CB 0.609 41.431 40.800 0.037 0.000 0.965 63 D HN 0.420 nan 8.370 nan 0.000 0.505 64 E N 1.196 121.470 120.200 0.124 0.000 2.331 64 E HA 0.270 4.620 4.350 0.000 0.000 0.272 64 E C 0.221 176.871 176.600 0.083 0.000 1.036 64 E CA -0.356 56.065 56.400 0.036 0.000 0.864 64 E CB 1.673 31.339 29.700 -0.057 0.000 1.035 64 E HN -0.115 nan 8.360 nan 0.000 0.408 65 R N 1.836 122.296 120.500 -0.067 0.000 2.490 65 R HA 0.324 4.664 4.340 0.000 0.000 0.280 65 R C -0.751 175.415 176.300 -0.223 0.000 1.077 65 R CA 0.129 56.213 56.100 -0.027 0.000 1.065 65 R CB 0.460 30.720 30.300 -0.068 0.000 1.003 65 R HN 0.335 nan 8.270 nan 0.000 0.470 66 F N 2.413 122.343 119.950 -0.032 0.000 2.576 66 F HA 0.361 4.888 4.527 0.000 0.000 0.313 66 F C -1.983 173.665 175.800 -0.252 0.000 1.078 66 F CA -2.864 55.058 58.000 -0.130 0.000 0.921 66 F CB 1.901 40.833 39.000 -0.114 0.000 1.232 66 F HN 0.337 nan 8.300 nan 0.000 0.459 67 P HA 0.200 nan 4.420 nan 0.000 0.271 67 P C 0.307 177.451 177.300 -0.261 0.000 1.226 67 P CA 0.058 63.072 63.100 -0.143 0.000 0.765 67 P CB 0.627 32.266 31.700 -0.102 0.000 0.835 68 M N 1.195 120.654 119.600 -0.236 0.000 2.254 68 M HA -0.086 4.394 4.480 0.000 0.000 0.265 68 M C 0.999 177.227 176.300 -0.120 0.000 1.066 68 M CA 0.881 56.035 55.300 -0.242 0.000 1.123 68 M CB -0.625 31.942 32.600 -0.055 0.000 1.388 68 M HN 0.415 nan 8.290 nan 0.000 0.425 69 C N -0.922 118.334 119.300 -0.073 0.000 0.168 69 C HA -0.279 4.181 4.460 0.000 0.000 0.017 69 C C 2.150 177.153 174.990 0.021 0.000 0.171 69 C CA 0.651 59.656 59.018 -0.021 0.000 0.499 69 C CB -1.806 25.921 27.740 -0.021 0.000 3.212 69 C HN 0.548 nan 8.230 nan 0.000 1.118 70 S N 0.957 116.677 115.700 0.032 0.000 2.537 70 S HA -0.109 4.361 4.470 0.000 0.000 0.240 70 S C 1.717 176.372 174.600 0.091 0.000 0.981 70 S CA 1.666 59.901 58.200 0.058 0.000 0.948 70 S CB -0.505 62.722 63.200 0.045 0.000 0.759 70 S HN 0.979 nan 8.310 nan 0.000 0.531 71 T N 0.374 114.996 114.554 0.113 0.000 2.929 71 T HA -0.098 4.252 4.350 0.000 0.000 0.271 71 T C 1.867 176.687 174.700 0.201 0.000 1.085 71 T CA 1.326 63.529 62.100 0.171 0.000 1.125 71 T CB -0.585 68.443 68.868 0.267 0.000 0.874 71 T HN 0.469 nan 8.240 nan 0.000 0.494 72 S N 1.496 117.315 115.700 0.198 0.000 2.469 72 S HA -0.037 4.433 4.470 0.000 0.000 0.238 72 S C 1.859 176.590 174.600 0.218 0.000 0.998 72 S CA 0.539 58.909 58.200 0.284 0.000 0.957 72 S CB -0.517 62.828 63.200 0.241 0.000 0.764 72 S HN 0.621 nan 8.310 nan 0.000 0.514 73 K N 0.854 121.340 120.400 0.143 0.000 2.209 73 K HA 0.006 4.326 4.320 0.000 0.000 0.204 73 K C 1.897 178.549 176.600 0.087 0.000 1.048 73 K CA 1.203 57.547 56.287 0.095 0.000 0.940 73 K CB -0.460 32.080 32.500 0.066 0.000 0.729 73 K HN 0.289 nan 8.250 nan 0.000 0.451 74 V N 1.160 121.142 119.914 0.113 0.000 2.343 74 V HA -0.267 3.853 4.120 0.000 0.000 0.247 74 V C 2.251 178.399 176.094 0.089 0.000 1.051 74 V CA 1.673 64.038 62.300 0.107 0.000 1.036 74 V CB -0.320 31.576 31.823 0.121 0.000 0.654 74 V HN 0.333 nan 8.190 nan 0.000 0.451 75 M N 0.531 120.181 119.600 0.084 0.000 2.132 75 M HA -0.048 4.432 4.480 0.000 0.000 0.263 75 M C 2.030 178.333 176.300 0.005 0.000 1.065 75 M CA 2.086 57.397 55.300 0.019 0.000 1.122 75 M CB -0.637 31.806 32.600 -0.261 0.000 1.365 75 M HN 0.269 nan 8.290 nan 0.000 0.411 76 A N -0.439 122.405 122.820 0.040 0.000 1.873 76 A HA 0.076 4.397 4.320 0.000 0.000 0.215 76 A C 2.343 179.887 177.584 -0.066 0.000 1.186 76 A CA 1.877 53.914 52.037 0.001 0.000 0.616 76 A CB -1.405 17.622 19.000 0.045 0.000 0.823 76 A HN 0.592 nan 8.150 nan 0.000 0.442 77 A N -0.074 122.727 122.820 -0.032 0.000 1.902 77 A HA 0.155 4.475 4.320 0.000 0.000 0.217 77 A C 2.510 180.079 177.584 -0.025 0.000 1.181 77 A CA 2.133 54.157 52.037 -0.022 0.000 0.623 77 A CB -1.053 17.949 19.000 0.003 0.000 0.818 77 A HN 1.068 nan 8.150 nan 0.000 0.443 78 A N -0.113 122.671 122.820 -0.059 0.000 1.902 78 A HA 0.128 4.448 4.320 0.000 0.000 0.217 78 A C 2.499 179.697 177.584 -0.644 0.000 1.181 78 A CA 2.167 54.112 52.037 -0.152 0.000 0.623 78 A CB -1.013 18.013 19.000 0.042 0.000 0.818 78 A HN 1.087 nan 8.150 nan 0.000 0.443 79 A N -0.642 121.601 122.820 -0.962 0.000 1.933 79 A HA 0.000 4.320 4.320 0.000 0.000 0.218 79 A C 2.210 179.479 177.584 -0.525 0.000 1.175 79 A CA 1.808 53.089 52.037 -1.260 0.000 0.628 79 A CB -0.839 17.743 19.000 -0.697 0.000 0.814 79 A HN 0.404 nan 8.150 nan 0.000 0.444 80 V N -0.034 119.715 119.914 -0.275 0.000 2.427 80 V HA -0.215 3.905 4.120 0.000 0.000 0.248 80 V C 2.520 178.569 176.094 -0.075 0.000 1.051 80 V CA 1.681 63.909 62.300 -0.120 0.000 1.048 80 V CB -0.728 31.063 31.823 -0.054 0.000 0.666 80 V HN 0.559 nan 8.190 nan 0.000 0.456 81 L N 0.016 121.201 121.223 -0.063 0.000 2.042 81 L HA -0.226 4.114 4.340 0.000 0.000 0.210 81 L C 2.645 179.487 176.870 -0.047 0.000 1.076 81 L CA 1.802 56.635 54.840 -0.012 0.000 0.749 81 L CB -0.543 41.532 42.059 0.027 0.000 0.893 81 L HN 0.298 nan 8.230 nan 0.000 0.432 82 K N 0.318 120.643 120.400 -0.126 0.000 2.057 82 K HA -0.199 4.121 4.320 0.000 0.000 0.207 82 K C 2.056 178.648 176.600 -0.014 0.000 1.049 82 K CA 1.569 57.834 56.287 -0.037 0.000 0.931 82 K CB -0.227 32.273 32.500 -0.001 0.000 0.714 82 K HN 0.290 nan 8.250 nan 0.000 0.440 83 Q N -0.117 119.653 119.800 -0.051 0.000 2.135 83 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 83 Q C 1.926 177.925 176.000 -0.001 0.000 0.981 83 Q CA 1.894 57.687 55.803 -0.016 0.000 0.856 83 Q CB -0.231 28.491 28.738 -0.026 0.000 0.902 83 Q HN 0.554 nan 8.270 nan 0.000 0.425 84 S N 0.103 115.802 115.700 -0.003 0.000 2.515 84 S HA -0.097 4.373 4.470 0.000 0.000 0.231 84 S C 1.402 176.008 174.600 0.009 0.000 0.987 84 S CA 0.610 58.815 58.200 0.008 0.000 0.936 84 S CB -0.043 63.167 63.200 0.017 0.000 0.766 84 S HN 0.316 nan 8.310 nan 0.000 0.528 85 E N 1.093 121.301 120.200 0.012 0.000 2.204 85 E HA -0.090 4.260 4.350 0.000 0.000 0.194 85 E C 1.987 178.598 176.600 0.017 0.000 0.989 85 E CA 1.604 58.014 56.400 0.017 0.000 0.824 85 E CB -0.121 29.597 29.700 0.030 0.000 0.756 85 E HN 0.942 nan 8.360 nan 0.000 0.477 86 T N -2.905 111.660 114.554 0.018 0.000 2.964 86 T HA 0.077 4.427 4.350 0.000 0.000 0.249 86 T C 0.936 175.644 174.700 0.013 0.000 1.000 86 T CA -0.308 61.802 62.100 0.017 0.000 0.992 86 T CB 0.240 69.121 68.868 0.021 0.000 1.087 86 T HN -0.112 nan 8.240 nan 0.000 0.489 87 Q N 1.580 121.388 119.800 0.012 0.000 2.673 87 Q HA 0.333 4.673 4.340 0.000 0.000 0.224 87 Q C 0.571 176.577 176.000 0.010 0.000 1.226 87 Q CA -0.653 55.157 55.803 0.010 0.000 1.019 87 Q CB 0.995 29.739 28.738 0.010 0.000 1.312 87 Q HN 0.073 nan 8.270 nan 0.000 0.566 88 K N 0.710 121.115 120.400 0.009 0.000 2.209 88 K HA -0.128 4.192 4.320 0.000 0.000 0.204 88 K C 0.980 177.585 176.600 0.008 0.000 1.048 88 K CA 1.146 57.438 56.287 0.008 0.000 0.940 88 K CB 0.372 32.875 32.500 0.006 0.000 0.729 88 K HN 0.443 nan 8.250 nan 0.000 0.451 89 Q N 0.080 119.886 119.800 0.009 0.000 2.198 89 Q HA 0.105 4.445 4.340 0.000 0.000 0.209 89 Q C 1.609 177.617 176.000 0.013 0.000 0.848 89 Q CA -0.137 55.673 55.803 0.010 0.000 0.974 89 Q CB 0.076 28.819 28.738 0.008 0.000 1.115 89 Q HN 0.108 nan 8.270 nan 0.000 0.494 90 L N 0.407 121.639 121.223 0.015 0.000 2.079 90 L HA -0.142 4.198 4.340 0.000 0.000 0.210 90 L C 1.650 178.534 176.870 0.023 0.000 1.081 90 L CA 1.716 56.566 54.840 0.015 0.000 0.752 90 L CB -0.402 41.665 42.059 0.013 0.000 0.896 90 L HN 0.220 nan 8.230 nan 0.000 0.433 91 L N -0.340 120.905 121.223 0.037 0.000 2.362 91 L HA -0.119 4.221 4.340 0.000 0.000 0.219 91 L C 1.492 178.389 176.870 0.045 0.000 1.134 91 L CA 0.480 55.356 54.840 0.060 0.000 0.807 91 L CB -0.669 41.449 42.059 0.099 0.000 0.927 91 L HN 0.393 nan 8.230 nan 0.000 0.447 92 N N -0.335 118.382 118.700 0.028 0.000 2.336 92 N HA -0.050 4.690 4.740 0.000 0.000 0.189 92 N C 0.691 176.205 175.510 0.006 0.000 1.113 92 N CA 0.148 53.208 53.050 0.018 0.000 0.858 92 N CB 0.145 38.641 38.487 0.015 0.000 0.970 92 N HN 0.419 nan 8.380 nan 0.000 0.471 93 Q N 2.495 122.299 119.800 0.006 0.000 2.271 93 Q HA 0.126 4.466 4.340 0.000 0.000 0.273 93 Q C -2.482 173.513 176.000 -0.009 0.000 1.051 93 Q CA -1.421 54.382 55.803 -0.001 0.000 0.901 93 Q CB 0.758 29.497 28.738 0.001 0.000 1.174 93 Q HN -0.007 nan 8.270 nan 0.000 0.385 94 P HA 0.070 nan 4.420 nan 0.000 0.275 94 P C -1.284 176.004 177.300 -0.020 0.000 1.227 94 P CA -0.190 62.897 63.100 -0.022 0.000 0.781 94 P CB 0.995 32.684 31.700 -0.018 0.000 0.906 95 V N 3.140 123.037 119.914 -0.028 0.000 2.540 95 V HA 0.219 4.340 4.120 0.000 0.000 0.302 95 V C 0.310 176.391 176.094 -0.021 0.000 1.035 95 V CA -0.712 61.575 62.300 -0.022 0.000 0.873 95 V CB 1.590 33.398 31.823 -0.025 0.000 0.992 95 V HN 0.485 nan 8.190 nan 0.000 0.428 96 E N 4.414 124.607 120.200 -0.011 0.000 2.360 96 E HA 0.283 4.633 4.350 0.000 0.000 0.269 96 E C -0.890 175.709 176.600 -0.002 0.000 1.022 96 E CA -0.293 56.105 56.400 -0.005 0.000 0.887 96 E CB 0.950 30.650 29.700 -0.001 0.000 0.990 96 E HN 0.357 nan 8.360 nan 0.000 0.426 97 I N 3.725 124.298 120.570 0.005 0.000 2.328 97 I HA 0.224 4.394 4.170 0.000 0.000 0.287 97 I C 0.166 176.290 176.117 0.010 0.000 1.012 97 I CA -0.491 60.816 61.300 0.011 0.000 1.195 97 I CB 0.763 38.779 38.000 0.027 0.000 1.350 97 I HN 0.319 nan 8.210 nan 0.000 0.464 98 K N 6.998 127.402 120.400 0.006 0.000 2.118 98 K HA 0.423 4.743 4.320 0.000 0.000 0.254 98 K C -1.679 174.922 176.600 0.001 0.000 0.961 98 K CA -1.480 54.810 56.287 0.004 0.000 0.876 98 K CB 1.225 33.726 32.500 0.003 0.000 1.077 98 K HN 0.125 nan 8.250 nan 0.000 0.440 99 P HA -0.239 nan 4.420 nan 0.000 0.216 99 P C 0.842 178.140 177.300 -0.002 0.000 1.150 99 P CA 1.369 64.466 63.100 -0.004 0.000 0.843 99 P CB 0.110 31.807 31.700 -0.005 0.000 0.787 100 A N -0.390 122.430 122.820 0.000 0.000 2.070 100 A HA -0.184 4.136 4.320 0.000 0.000 0.220 100 A C 1.790 179.376 177.584 0.004 0.000 1.159 100 A CA 1.687 53.726 52.037 0.002 0.000 0.656 100 A CB -1.138 17.863 19.000 0.003 0.000 0.800 100 A HN 0.106 nan 8.150 nan 0.000 0.453 101 D N -0.155 120.247 120.400 0.003 0.000 2.269 101 D HA 0.030 4.670 4.640 0.000 0.000 0.208 101 D C 0.621 176.924 176.300 0.006 0.000 0.963 101 D CA 0.320 54.323 54.000 0.005 0.000 0.864 101 D CB -0.218 40.585 40.800 0.004 0.000 0.936 101 D HN 0.399 nan 8.370 nan 0.000 0.505 102 L N 1.590 122.814 121.223 0.002 0.000 2.455 102 L HA 0.069 4.409 4.340 0.000 0.000 0.272 102 L C 1.114 177.990 176.870 0.009 0.000 1.174 102 L CA -0.404 54.437 54.840 0.001 0.000 0.869 102 L CB 0.845 42.899 42.059 -0.009 0.000 1.130 102 L HN -0.134 nan 8.230 nan 0.000 0.474 103 V N 0.650 120.575 119.914 0.018 0.000 6.154 103 V HA 0.339 4.459 4.120 0.000 0.000 0.274 103 V C 1.004 177.125 176.094 0.044 0.000 1.592 103 V CA -0.035 62.283 62.300 0.031 0.000 0.638 103 V CB 0.535 32.382 31.823 0.039 0.000 1.458 103 V HN 0.834 nan 8.190 nan 0.000 0.391 104 N N -1.056 117.688 118.700 0.073 0.000 2.353 104 N HA 0.076 4.816 4.740 0.000 0.000 0.185 104 N C -0.306 175.314 175.510 0.183 0.000 1.098 104 N CA 0.446 53.555 53.050 0.098 0.000 0.872 104 N CB 0.252 38.792 38.487 0.089 0.000 0.970 104 N HN 0.869 nan 8.380 nan 0.000 0.467 105 Y N 0.725 121.033 120.300 0.014 0.000 2.301 105 Y HA 0.305 4.855 4.550 0.000 0.000 0.334 105 Y C -1.503 174.408 175.900 0.019 0.000 1.158 105 Y CA -0.856 57.255 58.100 0.019 0.000 1.266 105 Y CB 0.541 39.016 38.460 0.026 0.000 1.153 105 Y HN -0.032 nan 8.280 nan 0.000 0.453 106 N N 7.362 125.866 118.700 -0.327 0.000 2.672 106 N HA 0.154 4.894 4.740 0.000 0.000 0.295 106 N C -2.574 172.766 175.510 -0.284 0.000 1.924 106 N CA -1.105 51.813 53.050 -0.219 0.000 0.851 106 N CB 1.127 39.554 38.487 -0.101 0.000 1.281 106 N HN 0.458 nan 8.380 nan 0.000 0.494 107 P HA -0.046 nan 4.420 nan 0.000 0.218 107 P C 1.245 178.395 177.300 -0.250 0.000 1.149 107 P CA 0.809 63.706 63.100 -0.339 0.000 0.817 107 P CB 0.649 32.148 31.700 -0.335 0.000 0.785 108 I N -0.390 120.048 120.570 -0.219 0.000 2.729 108 I HA 0.079 4.249 4.170 0.000 0.000 0.256 108 I C 2.510 178.605 176.117 -0.036 0.000 1.115 108 I CA 0.746 61.945 61.300 -0.168 0.000 1.446 108 I CB -1.993 35.894 38.000 -0.189 0.000 1.176 108 I HN -0.125 nan 8.210 nan 0.000 0.446 109 A N 1.617 124.419 122.820 -0.030 0.000 2.019 109 A HA -0.201 4.119 4.320 0.000 0.000 0.219 109 A C 2.138 179.716 177.584 -0.009 0.000 1.164 109 A CA 1.630 53.682 52.037 0.025 0.000 0.644 109 A CB -0.782 18.216 19.000 -0.003 0.000 0.805 109 A HN 0.657 nan 8.150 nan 0.000 0.449 110 E N 0.327 120.483 120.200 -0.073 0.000 2.204 110 E HA -0.203 4.147 4.350 0.000 0.000 0.195 110 E C 1.579 178.104 176.600 -0.125 0.000 0.990 110 E CA 1.306 57.654 56.400 -0.087 0.000 0.821 110 E CB -0.295 29.346 29.700 -0.099 0.000 0.750 110 E HN 0.591 nan 8.360 nan 0.000 0.477 111 K N -0.170 120.106 120.400 -0.208 0.000 2.365 111 K HA -0.037 4.283 4.320 0.000 0.000 0.199 111 K C 1.041 177.349 176.600 -0.487 0.000 1.045 111 K CA 0.847 56.909 56.287 -0.376 0.000 0.962 111 K CB 0.070 32.251 32.500 -0.533 0.000 0.759 111 K HN 0.368 nan 8.250 nan 0.000 0.469 112 H N -0.353 118.683 119.070 -0.058 0.000 2.674 112 H HA 0.151 4.707 4.556 0.000 0.000 0.274 112 H C -0.048 175.258 175.328 -0.037 0.000 1.121 112 H CA -0.280 55.740 56.048 -0.046 0.000 1.132 112 H CB 0.313 30.046 29.762 -0.048 0.000 1.606 112 H HN -0.156 nan 8.280 nan 0.000 0.558 113 V N 2.677 122.605 119.914 0.023 0.000 2.788 113 V HA -0.139 3.981 4.120 0.000 0.000 0.307 113 V C 1.038 177.139 176.094 0.012 0.000 1.069 113 V CA 0.362 62.669 62.300 0.012 0.000 1.173 113 V CB 0.247 32.062 31.823 -0.012 0.000 0.925 113 V HN 0.644 nan 8.190 nan 0.000 0.492 114 N N 1.976 120.684 118.700 0.012 0.000 2.753 114 N HA -0.160 4.580 4.740 0.000 0.000 0.251 114 N C 0.199 175.720 175.510 0.019 0.000 1.097 114 N CA 1.325 54.381 53.050 0.010 0.000 0.786 114 N CB -1.028 37.460 38.487 0.002 0.000 1.137 114 N HN 1.001 nan 8.380 nan 0.000 0.566 115 G N -1.424 107.396 108.800 0.034 0.000 3.183 115 G HA2 0.748 4.709 3.960 0.000 0.000 0.247 115 G HA3 0.748 4.709 3.960 0.000 0.000 0.247 115 G C -0.587 174.331 174.900 0.030 0.000 1.211 115 G CA 0.415 45.540 45.100 0.042 0.000 0.835 115 G HN 0.345 nan 8.290 nan 0.000 0.604 116 T N -2.536 112.027 114.554 0.014 0.000 2.906 116 T HA 0.762 5.112 4.350 0.000 0.000 0.295 116 T C -0.581 174.052 174.700 -0.111 0.000 1.075 116 T CA -0.669 61.413 62.100 -0.030 0.000 1.005 116 T CB 1.979 70.831 68.868 -0.027 0.000 1.136 116 T HN 0.458 nan 8.240 nan 0.000 0.498 117 M N 2.036 121.559 119.600 -0.128 0.000 2.518 117 M HA 0.462 4.942 4.480 0.000 0.000 0.300 117 M C 0.200 176.435 176.300 -0.110 0.000 1.175 117 M CA -0.880 54.302 55.300 -0.197 0.000 0.890 117 M CB 2.861 35.324 32.600 -0.227 0.000 1.710 117 M HN 0.997 nan 8.290 nan 0.000 0.453 118 T N -1.064 113.433 114.554 -0.095 0.000 2.828 118 T HA 0.383 4.733 4.350 0.000 0.000 0.290 118 T C 1.056 175.732 174.700 -0.042 0.000 1.019 118 T CA -0.719 61.353 62.100 -0.047 0.000 1.031 118 T CB 0.759 69.614 68.868 -0.021 0.000 1.001 118 T HN 0.653 nan 8.240 nan 0.000 0.531 119 L N 1.085 122.298 121.223 -0.017 0.000 2.131 119 L HA -0.053 4.287 4.340 0.000 0.000 0.210 119 L C 3.123 179.989 176.870 -0.005 0.000 1.092 119 L CA 1.548 56.379 54.840 -0.015 0.000 0.759 119 L CB -0.965 41.096 42.059 0.003 0.000 0.903 119 L HN 0.968 nan 8.230 nan 0.000 0.435 120 A N -0.025 122.829 122.820 0.057 0.000 1.877 120 A HA -0.231 4.089 4.320 0.000 0.000 0.216 120 A C 2.156 179.748 177.584 0.013 0.000 1.186 120 A CA 1.728 53.858 52.037 0.154 0.000 0.620 120 A CB -0.418 18.725 19.000 0.238 0.000 0.822 120 A HN 0.438 nan 8.150 nan 0.000 0.443 121 E N -0.254 119.933 120.200 -0.021 0.000 2.110 121 E HA -0.132 4.218 4.350 0.000 0.000 0.193 121 E C 1.919 178.436 176.600 -0.139 0.000 0.988 121 E CA 1.124 57.478 56.400 -0.077 0.000 0.804 121 E CB -0.274 29.364 29.700 -0.105 0.000 0.745 121 E HN 0.628 nan 8.360 nan 0.000 0.458 122 L N 0.492 121.634 121.223 -0.134 0.000 2.056 122 L HA -0.164 4.176 4.340 0.000 0.000 0.207 122 L C 2.480 179.225 176.870 -0.209 0.000 1.078 122 L CA 0.838 55.597 54.840 -0.135 0.000 0.749 122 L CB -0.244 41.758 42.059 -0.094 0.000 0.901 122 L HN 0.042 nan 8.230 nan 0.000 0.433 123 S N 0.009 115.516 115.700 -0.320 0.000 2.356 123 S HA -0.178 4.292 4.470 0.000 0.000 0.223 123 S C 2.217 176.320 174.600 -0.829 0.000 1.032 123 S CA 1.251 59.108 58.200 -0.571 0.000 1.005 123 S CB -0.359 62.368 63.200 -0.787 0.000 0.867 123 S HN 0.495 nan 8.310 nan 0.000 0.449 124 A N 1.535 123.806 122.820 -0.916 0.000 1.933 124 A HA 0.135 4.455 4.320 0.000 0.000 0.218 124 A C 2.344 179.794 177.584 -0.223 0.000 1.175 124 A CA 1.670 53.261 52.037 -0.743 0.000 0.628 124 A CB -1.039 17.741 19.000 -0.366 0.000 0.814 124 A HN 0.509 nan 8.150 nan 0.000 0.444 125 A N -0.102 122.644 122.820 -0.124 0.000 1.898 125 A HA 0.183 4.503 4.320 0.000 0.000 0.216 125 A C 2.516 180.133 177.584 0.055 0.000 1.181 125 A CA 2.047 54.105 52.037 0.035 0.000 0.620 125 A CB -1.037 17.939 19.000 -0.040 0.000 0.819 125 A HN 1.017 nan 8.150 nan 0.000 0.442 126 A N -0.224 122.567 122.820 -0.049 0.000 1.858 126 A HA -0.059 4.261 4.320 0.000 0.000 0.216 126 A C 2.209 179.788 177.584 -0.008 0.000 1.190 126 A CA 1.605 53.631 52.037 -0.017 0.000 0.617 126 A CB -0.634 18.331 19.000 -0.058 0.000 0.827 126 A HN 0.466 nan 8.150 nan 0.000 0.443 127 L N -1.277 119.890 121.223 -0.093 0.000 2.044 127 L HA -0.178 4.162 4.340 0.000 0.000 0.205 127 L C 2.752 179.607 176.870 -0.026 0.000 1.075 127 L CA 1.484 56.293 54.840 -0.052 0.000 0.747 127 L CB -0.457 41.550 42.059 -0.086 0.000 0.903 127 L HN 0.476 nan 8.230 nan 0.000 0.435 128 Q N -1.880 117.888 119.800 -0.054 0.000 2.402 128 Q HA -0.012 4.328 4.340 0.000 0.000 0.206 128 Q C 0.836 176.595 176.000 -0.401 0.000 0.919 128 Q CA 0.719 56.410 55.803 -0.187 0.000 0.923 128 Q CB 0.498 29.111 28.738 -0.207 0.000 1.048 128 Q HN 0.510 nan 8.270 nan 0.000 0.515 129 Y N -1.532 118.790 120.300 0.037 0.000 2.563 129 Y HA 0.238 4.788 4.550 0.000 0.000 0.250 129 Y C 0.698 176.698 175.900 0.167 0.000 1.126 129 Y CA -0.247 57.903 58.100 0.085 0.000 1.231 129 Y CB 1.292 39.777 38.460 0.042 0.000 1.288 129 Y HN -0.182 nan 8.280 nan 0.000 0.537 130 S N 1.505 117.341 115.700 0.227 0.000 3.635 130 S HA -0.209 4.261 4.470 0.000 0.000 0.328 130 S C -0.232 174.556 174.600 0.313 0.000 1.135 130 S CA 0.633 58.962 58.200 0.215 0.000 0.942 130 S CB -1.223 62.072 63.200 0.159 0.000 0.930 130 S HN 0.570 nan 8.310 nan 0.000 0.512 131 D N 0.797 121.334 120.400 0.228 0.000 2.371 131 D HA 0.147 4.787 4.640 0.000 0.000 0.256 131 D C 1.192 177.566 176.300 0.123 0.000 1.193 131 D CA -0.151 53.938 54.000 0.149 0.000 0.881 131 D CB 0.407 41.234 40.800 0.045 0.000 1.143 131 D HN 0.333 nan 8.370 nan 0.000 0.473 132 N N 2.082 120.872 118.700 0.150 0.000 2.300 132 N HA -0.090 4.650 4.740 0.000 0.000 0.179 132 N C 1.511 177.056 175.510 0.059 0.000 1.016 132 N CA 0.740 53.855 53.050 0.109 0.000 0.876 132 N CB 0.003 38.570 38.487 0.133 0.000 0.979 132 N HN 0.422 nan 8.380 nan 0.000 0.432 133 T N 0.845 115.421 114.554 0.038 0.000 2.777 133 T HA -0.034 4.316 4.350 0.000 0.000 0.266 133 T C 1.969 176.674 174.700 0.009 0.000 1.040 133 T CA 1.278 63.388 62.100 0.017 0.000 1.141 133 T CB -0.290 68.579 68.868 0.003 0.000 0.868 133 T HN 0.295 nan 8.240 nan 0.000 0.444 134 A N 1.698 124.520 122.820 0.003 0.000 1.883 134 A HA -0.146 4.174 4.320 0.000 0.000 0.217 134 A C 2.260 179.838 177.584 -0.010 0.000 1.186 134 A CA 2.127 54.155 52.037 -0.016 0.000 0.624 134 A CB -0.761 18.222 19.000 -0.029 0.000 0.822 134 A HN 0.432 nan 8.150 nan 0.000 0.444 135 M N 0.634 120.241 119.600 0.012 0.000 2.106 135 M HA -0.165 4.315 4.480 0.000 0.000 0.259 135 M C 1.340 177.652 176.300 0.020 0.000 1.068 135 M CA 2.107 57.419 55.300 0.020 0.000 1.100 135 M CB -0.891 31.735 32.600 0.043 0.000 1.351 135 M HN 0.398 nan 8.290 nan 0.000 0.404 136 N N 0.121 118.834 118.700 0.022 0.000 2.223 136 N HA -0.120 4.620 4.740 0.000 0.000 0.185 136 N C 1.475 176.992 175.510 0.012 0.000 1.016 136 N CA 1.004 54.066 53.050 0.020 0.000 0.863 136 N CB -0.300 38.199 38.487 0.021 0.000 0.983 136 N HN 0.379 nan 8.380 nan 0.000 0.429 137 K N 0.811 121.213 120.400 0.002 0.000 2.103 137 K HA 0.069 4.389 4.320 0.000 0.000 0.204 137 K C 2.103 178.698 176.600 -0.008 0.000 1.052 137 K CA 0.356 56.640 56.287 -0.005 0.000 0.945 137 K CB -0.429 32.062 32.500 -0.016 0.000 0.722 137 K HN 0.261 nan 8.250 nan 0.000 0.443 138 L N 0.500 121.716 121.223 -0.011 0.000 2.027 138 L HA -0.120 4.220 4.340 0.000 0.000 0.206 138 L C 2.444 179.315 176.870 0.002 0.000 1.074 138 L CA 1.052 55.883 54.840 -0.014 0.000 0.745 138 L CB -0.531 41.513 42.059 -0.024 0.000 0.898 138 L HN 0.042 nan 8.230 nan 0.000 0.433 139 I N 0.209 120.790 120.570 0.018 0.000 2.163 139 I HA -0.304 3.866 4.170 0.000 0.000 0.243 139 I C 2.856 178.988 176.117 0.026 0.000 1.085 139 I CA 1.265 62.585 61.300 0.033 0.000 1.347 139 I CB -0.506 37.519 38.000 0.043 0.000 1.044 139 I HN 0.214 nan 8.210 nan 0.000 0.408 140 A N 0.325 123.155 122.820 0.018 0.000 1.902 140 A HA -0.302 4.018 4.320 0.000 0.000 0.217 140 A C 2.244 179.835 177.584 0.012 0.000 1.181 140 A CA 2.055 54.101 52.037 0.015 0.000 0.623 140 A CB -0.679 18.327 19.000 0.010 0.000 0.818 140 A HN 0.457 nan 8.150 nan 0.000 0.443 141 Q N 0.141 119.944 119.800 0.005 0.000 2.181 141 Q HA -0.066 4.275 4.340 0.000 0.000 0.205 141 Q C 1.477 177.481 176.000 0.006 0.000 0.980 141 Q CA 1.717 57.521 55.803 0.002 0.000 0.862 141 Q CB -0.574 28.160 28.738 -0.007 0.000 0.905 141 Q HN 0.639 nan 8.270 nan 0.000 0.429 142 L N -1.222 120.008 121.223 0.011 0.000 2.591 142 L HA 0.282 4.622 4.340 0.000 0.000 0.228 142 L C 1.116 178.006 176.870 0.033 0.000 1.133 142 L CA 0.371 55.223 54.840 0.020 0.000 0.880 142 L CB -0.123 41.950 42.059 0.023 0.000 1.033 142 L HN 0.500 nan 8.230 nan 0.000 0.450 143 G N -0.255 108.563 108.800 0.029 0.000 2.132 143 G HA2 -0.029 3.931 3.960 0.000 0.000 0.234 143 G HA3 -0.029 3.931 3.960 0.000 0.000 0.234 143 G C 0.504 175.425 174.900 0.035 0.000 0.989 143 G CA -0.066 45.052 45.100 0.030 0.000 0.676 143 G HN 0.854 nan 8.290 nan 0.000 0.522 144 G N -1.861 106.963 108.800 0.039 0.000 2.423 144 G HA2 0.349 4.309 3.960 0.000 0.000 0.684 144 G HA3 0.349 4.309 3.960 0.000 0.000 0.684 144 G C -1.221 173.714 174.900 0.059 0.000 1.309 144 G CA 0.148 45.273 45.100 0.042 0.000 0.950 144 G HN 0.415 nan 8.290 nan 0.000 0.587 145 P HA -0.057 nan 4.420 nan 0.000 0.216 145 P C 2.091 179.455 177.300 0.106 0.000 1.150 145 P CA 2.305 65.453 63.100 0.081 0.000 0.843 145 P CB -0.085 31.647 31.700 0.054 0.000 0.787 146 G N -0.452 108.397 108.800 0.082 0.000 2.462 146 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 146 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 146 G C 1.748 176.714 174.900 0.111 0.000 1.121 146 G CA 0.900 46.054 45.100 0.091 0.000 0.758 146 G HN 0.384 nan 8.290 nan 0.000 0.559 147 G N 0.263 109.124 108.800 0.101 0.000 2.422 147 G HA2 -0.070 3.890 3.960 0.000 0.000 0.218 147 G HA3 -0.070 3.890 3.960 0.000 0.000 0.218 147 G C 1.701 176.689 174.900 0.147 0.000 1.140 147 G CA 1.107 46.270 45.100 0.105 0.000 0.775 147 G HN 0.334 nan 8.290 nan 0.000 0.545 148 V N 0.953 120.970 119.914 0.173 0.000 2.379 148 V HA -0.141 3.979 4.120 0.000 0.000 0.245 148 V C 3.091 179.367 176.094 0.304 0.000 1.044 148 V CA 2.226 64.665 62.300 0.232 0.000 1.036 148 V CB -0.980 31.010 31.823 0.279 0.000 0.664 148 V HN 0.346 nan 8.190 nan 0.000 0.453 149 T N 0.780 115.543 114.554 0.348 0.000 2.746 149 T HA -0.166 4.184 4.350 0.000 0.000 0.267 149 T C 2.105 176.926 174.700 0.202 0.000 1.039 149 T CA 1.636 63.953 62.100 0.362 0.000 1.142 149 T CB -0.463 68.560 68.868 0.259 0.000 0.866 149 T HN 0.561 nan 8.240 nan 0.000 0.444 150 A N 1.164 124.081 122.820 0.163 0.000 1.940 150 A HA -0.069 4.251 4.320 0.000 0.000 0.219 150 A C 2.008 179.662 177.584 0.116 0.000 1.176 150 A CA 1.495 53.603 52.037 0.118 0.000 0.631 150 A CB -0.957 18.110 19.000 0.111 0.000 0.814 150 A HN 0.515 nan 8.150 nan 0.000 0.446 151 F N 1.053 121.010 119.950 0.011 0.000 2.146 151 F HA -0.009 4.518 4.527 0.000 0.000 0.298 151 F C 2.454 178.220 175.800 -0.057 0.000 1.096 151 F CA 1.037 59.023 58.000 -0.023 0.000 1.275 151 F CB -0.576 38.401 39.000 -0.038 0.000 1.008 151 F HN 0.247 nan 8.300 nan 0.000 0.480 152 A N 1.314 123.985 122.820 -0.249 0.000 1.892 152 A HA -0.215 4.105 4.320 0.000 0.000 0.218 152 A C 2.335 179.771 177.584 -0.246 0.000 1.188 152 A CA 1.771 53.589 52.037 -0.365 0.000 0.631 152 A CB -0.703 18.157 19.000 -0.233 0.000 0.822 152 A HN 0.371 nan 8.150 nan 0.000 0.447 153 R N -0.384 120.057 120.500 -0.099 0.000 2.105 153 R HA -0.093 4.247 4.340 0.000 0.000 0.239 153 R C 2.349 178.585 176.300 -0.106 0.000 1.135 153 R CA 1.410 57.473 56.100 -0.062 0.000 0.967 153 R CB -1.289 29.011 30.300 -0.000 0.000 0.861 153 R HN 0.553 nan 8.270 nan 0.000 0.442 154 A N 1.675 124.407 122.820 -0.147 0.000 2.019 154 A HA -0.098 4.222 4.320 0.000 0.000 0.219 154 A C 2.044 179.511 177.584 -0.194 0.000 1.164 154 A CA 1.353 53.310 52.037 -0.133 0.000 0.644 154 A CB -0.496 18.457 19.000 -0.078 0.000 0.805 154 A HN 0.469 nan 8.150 nan 0.000 0.449 155 I N -5.391 114.974 120.570 -0.342 0.000 3.928 155 I HA 0.527 4.697 4.170 0.000 0.000 0.335 155 I C 1.034 177.043 176.117 -0.180 0.000 1.325 155 I CA 0.556 61.680 61.300 -0.293 0.000 1.107 155 I CB 0.103 37.824 38.000 -0.466 0.000 1.014 155 I HN 0.305 nan 8.210 nan 0.000 0.400 156 G N 1.505 110.220 108.800 -0.141 0.000 2.144 156 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 156 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 156 G C -0.274 174.589 174.900 -0.061 0.000 0.988 156 G CA 0.180 45.233 45.100 -0.078 0.000 0.659 156 G HN 0.550 nan 8.290 nan 0.000 0.522 157 D N 0.797 121.148 120.400 -0.082 0.000 2.396 157 D HA 0.416 5.056 4.640 0.000 0.000 0.225 157 D C 1.130 177.443 176.300 0.021 0.000 1.121 157 D CA -0.338 53.645 54.000 -0.027 0.000 0.853 157 D CB 0.500 41.270 40.800 -0.049 0.000 1.043 157 D HN 0.480 nan 8.370 nan 0.000 0.500 158 E N 1.560 121.781 120.200 0.036 0.000 2.474 158 E HA 0.045 4.395 4.350 0.000 0.000 0.195 158 E C 0.753 177.397 176.600 0.072 0.000 1.039 158 E CA 0.168 56.596 56.400 0.047 0.000 0.881 158 E CB 0.742 30.458 29.700 0.027 0.000 0.970 158 E HN 0.379 nan 8.360 nan 0.000 0.486 159 T N 0.443 115.059 114.554 0.104 0.000 3.045 159 T HA 0.040 4.390 4.350 0.000 0.000 0.239 159 T C 0.343 175.131 174.700 0.147 0.000 1.008 159 T CA -0.313 61.852 62.100 0.109 0.000 1.143 159 T CB -0.068 68.864 68.868 0.107 0.000 0.894 159 T HN 0.112 nan 8.240 nan 0.000 0.451 160 F N 5.088 125.064 119.950 0.043 0.000 2.629 160 F HA 0.179 4.706 4.527 0.000 0.000 0.377 160 F C 0.570 176.397 175.800 0.045 0.000 1.101 160 F CA -0.335 57.699 58.000 0.056 0.000 1.301 160 F CB 0.407 39.443 39.000 0.060 0.000 1.062 160 F HN 0.057 nan 8.300 nan 0.000 0.583 161 R N 6.100 126.255 120.500 -0.574 0.000 2.564 161 R HA 0.659 4.999 4.340 0.000 0.000 0.284 161 R C -2.400 173.516 176.300 -0.641 0.000 1.031 161 R CA -1.207 54.658 56.100 -0.392 0.000 0.904 161 R CB 1.402 31.613 30.300 -0.149 0.000 1.199 161 R HN 0.653 nan 8.270 nan 0.000 0.443 162 L N 2.547 123.570 121.223 -0.334 0.000 2.313 162 L HA 0.410 4.750 4.340 0.000 0.000 0.283 162 L C -0.247 176.596 176.870 -0.044 0.000 1.013 162 L CA 0.129 54.871 54.840 -0.163 0.000 0.816 162 L CB 1.692 43.788 42.059 0.062 0.000 1.236 162 L HN 0.822 nan 8.230 nan 0.000 0.419 163 D N 3.252 123.621 120.400 -0.053 0.000 2.469 163 D HA 0.184 4.824 4.640 0.000 0.000 0.240 163 D C 0.202 176.497 176.300 -0.008 0.000 1.087 163 D CA 0.251 54.235 54.000 -0.026 0.000 0.876 163 D CB 1.049 41.823 40.800 -0.043 0.000 1.160 163 D HN 0.432 nan 8.370 nan 0.000 0.497 164 R N 0.444 120.939 120.500 -0.009 0.000 2.867 164 R HA 0.397 4.737 4.340 0.000 0.000 0.268 164 R C 0.012 176.321 176.300 0.014 0.000 1.014 164 R CA -0.538 55.563 56.100 0.002 0.000 0.946 164 R CB 1.893 32.191 30.300 -0.005 0.000 1.208 164 R HN -0.065 nan 8.270 nan 0.000 0.477 165 T N -1.658 112.907 114.554 0.019 0.000 2.810 165 T HA 0.263 4.613 4.350 0.000 0.000 0.277 165 T C 0.152 174.867 174.700 0.025 0.000 0.973 165 T CA -0.927 61.188 62.100 0.026 0.000 0.949 165 T CB 0.694 69.577 68.868 0.024 0.000 1.075 165 T HN 0.250 nan 8.240 nan 0.000 0.537 166 E N 2.173 122.392 120.200 0.032 0.000 2.338 166 E HA 0.191 4.541 4.350 0.000 0.000 0.272 166 E C -1.550 175.068 176.600 0.032 0.000 1.029 166 E CA -2.004 54.417 56.400 0.035 0.000 0.872 166 E CB 1.172 30.901 29.700 0.047 0.000 1.015 166 E HN 0.524 nan 8.360 nan 0.000 0.417 167 P HA 0.003 nan 4.420 nan 0.000 0.267 167 P C 0.971 178.284 177.300 0.021 0.000 1.289 167 P CA 0.462 63.581 63.100 0.031 0.000 0.866 167 P CB 0.209 31.930 31.700 0.033 0.000 1.309 168 T N -1.120 113.444 114.554 0.017 0.000 3.007 168 T HA -0.110 4.240 4.350 0.000 0.000 0.270 168 T C 1.702 176.404 174.700 0.005 0.000 1.107 168 T CA 0.761 62.868 62.100 0.011 0.000 1.118 168 T CB -1.296 67.577 68.868 0.009 0.000 0.889 168 T HN 0.069 nan 8.240 nan 0.000 0.506 169 L N -0.146 121.079 121.223 0.003 0.000 2.549 169 L HA 0.240 4.580 4.340 0.000 0.000 0.230 169 L C 1.343 178.205 176.870 -0.013 0.000 1.162 169 L CA 1.187 56.021 54.840 -0.009 0.000 0.834 169 L CB -1.054 41.001 42.059 -0.006 0.000 0.947 169 L HN 0.120 nan 8.230 nan 0.000 0.452 170 N N -0.081 118.619 118.700 0.000 0.000 2.235 170 N HA 0.015 4.755 4.740 0.000 0.000 0.209 170 N C 1.337 176.860 175.510 0.022 0.000 1.122 170 N CA 0.881 53.934 53.050 0.004 0.000 0.845 170 N CB 0.167 38.658 38.487 0.007 0.000 1.004 170 N HN 0.642 nan 8.380 nan 0.000 0.499 171 T N -1.374 113.194 114.554 0.023 0.000 2.881 171 T HA -0.043 4.307 4.350 0.000 0.000 0.270 171 T C 1.326 176.088 174.700 0.103 0.000 1.068 171 T CA 0.923 63.058 62.100 0.059 0.000 1.131 171 T CB -0.201 68.693 68.868 0.043 0.000 0.871 171 T HN 0.223 nan 8.240 nan 0.000 0.479 172 A N 0.732 123.567 122.820 0.024 0.000 2.783 172 A HA -0.140 4.180 4.320 0.000 0.000 0.292 172 A C 0.371 177.843 177.584 -0.186 0.000 1.495 172 A CA 0.659 52.680 52.037 -0.026 0.000 0.787 172 A CB -2.745 16.289 19.000 0.057 0.000 1.017 172 A HN 0.748 nan 8.150 nan 0.000 0.516 173 I N 0.714 121.173 120.570 -0.186 0.000 2.598 173 I HA 0.174 4.344 4.170 0.000 0.000 0.284 173 I C -1.665 174.199 176.117 -0.421 0.000 1.140 173 I CA -1.646 59.446 61.300 -0.347 0.000 1.420 173 I CB 0.476 38.397 38.000 -0.131 0.000 1.387 173 I HN 0.127 nan 8.210 nan 0.000 0.553 174 P HA 0.040 nan 4.420 nan 0.000 0.264 174 P C 0.827 177.975 177.300 -0.253 0.000 1.193 174 P CA 0.592 63.450 63.100 -0.404 0.000 0.763 174 P CB 0.634 32.099 31.700 -0.392 0.000 0.810 175 G N 2.010 110.681 108.800 -0.215 0.000 2.225 175 G HA2 -0.226 3.734 3.960 0.000 0.000 0.254 175 G HA3 -0.226 3.734 3.960 0.000 0.000 0.254 175 G C 0.132 174.951 174.900 -0.135 0.000 0.988 175 G CA 0.031 45.036 45.100 -0.157 0.000 0.625 175 G HN 0.643 nan 8.290 nan 0.000 0.527 176 D N 1.417 121.729 120.400 -0.147 0.000 2.325 176 D HA 0.458 5.098 4.640 0.000 0.000 0.251 176 D C -0.244 175.988 176.300 -0.113 0.000 1.196 176 D CA -1.707 52.224 54.000 -0.115 0.000 0.866 176 D CB 1.476 42.210 40.800 -0.111 0.000 1.101 176 D HN 0.189 nan 8.370 nan 0.000 0.476 177 P HA 0.016 nan 4.420 nan 0.000 0.241 177 P C 0.114 177.358 177.300 -0.094 0.000 1.191 177 P CA 0.053 63.099 63.100 -0.090 0.000 0.771 177 P CB 0.414 32.072 31.700 -0.071 0.000 0.929 178 R N 1.726 122.174 120.500 -0.088 0.000 2.570 178 R HA 0.029 4.369 4.340 0.000 0.000 0.277 178 R C 0.260 176.491 176.300 -0.115 0.000 1.039 178 R CA 0.203 56.249 56.100 -0.090 0.000 1.065 178 R CB -0.338 29.921 30.300 -0.068 0.000 0.964 178 R HN 0.119 nan 8.270 nan 0.000 0.428 179 D N 0.376 120.684 120.400 -0.152 0.000 2.723 179 D HA -0.153 4.487 4.640 0.000 0.000 0.236 179 D C -0.265 175.916 176.300 -0.198 0.000 1.138 179 D CA 1.717 55.604 54.000 -0.189 0.000 0.676 179 D CB -1.059 39.670 40.800 -0.117 0.000 1.069 179 D HN 0.740 nan 8.370 nan 0.000 0.430 180 T N -3.828 110.602 114.554 -0.207 0.000 2.930 180 T HA 0.746 5.096 4.350 0.000 0.000 0.290 180 T C -0.016 174.613 174.700 -0.118 0.000 1.052 180 T CA -0.473 61.541 62.100 -0.142 0.000 1.017 180 T CB 3.560 72.371 68.868 -0.094 0.000 1.137 180 T HN 0.035 nan 8.240 nan 0.000 0.511 181 T N 0.058 114.631 114.554 0.031 0.000 2.681 181 T HA 0.715 5.065 4.350 0.000 0.000 0.296 181 T C -0.889 173.972 174.700 0.269 0.000 1.157 181 T CA -0.247 61.942 62.100 0.147 0.000 1.025 181 T CB 1.416 70.433 68.868 0.248 0.000 1.441 181 T HN 1.217 nan 8.240 nan 0.000 0.504 182 T N 0.432 115.142 114.554 0.260 0.000 2.929 182 T HA 0.560 4.910 4.350 0.000 0.000 0.284 182 T C -2.096 172.756 174.700 0.253 0.000 1.014 182 T CA -1.718 60.558 62.100 0.294 0.000 1.051 182 T CB 1.271 70.248 68.868 0.182 0.000 1.028 182 T HN 0.270 nan 8.240 nan 0.000 0.485 183 P HA -0.097 nan 4.420 nan 0.000 0.215 183 P C 1.686 178.975 177.300 -0.018 0.000 1.153 183 P CA 0.851 63.922 63.100 -0.049 0.000 0.853 183 P CB 0.069 31.710 31.700 -0.099 0.000 0.788 184 R N -0.056 120.466 120.500 0.036 0.000 2.083 184 R HA -0.148 4.192 4.340 0.000 0.000 0.237 184 R C 2.072 178.389 176.300 0.029 0.000 1.137 184 R CA 1.946 58.060 56.100 0.024 0.000 0.951 184 R CB -0.931 29.390 30.300 0.035 0.000 0.851 184 R HN 0.075 nan 8.270 nan 0.000 0.434 185 A N 0.649 123.507 122.820 0.063 0.000 1.902 185 A HA -0.191 4.129 4.320 0.000 0.000 0.217 185 A C 2.074 179.702 177.584 0.072 0.000 1.181 185 A CA 1.518 53.599 52.037 0.072 0.000 0.623 185 A CB -0.440 18.625 19.000 0.108 0.000 0.818 185 A HN 0.411 nan 8.150 nan 0.000 0.443 186 M N 0.028 119.682 119.600 0.090 0.000 2.175 186 M HA 0.041 4.521 4.480 0.000 0.000 0.264 186 M C 2.160 178.464 176.300 0.007 0.000 1.063 186 M CA 1.502 56.852 55.300 0.083 0.000 1.119 186 M CB -0.603 32.068 32.600 0.117 0.000 1.377 186 M HN 0.382 nan 8.290 nan 0.000 0.415 187 A N -0.760 122.039 122.820 -0.035 0.000 1.902 187 A HA -0.225 4.095 4.320 0.000 0.000 0.217 187 A C 2.076 179.638 177.584 -0.037 0.000 1.181 187 A CA 1.983 53.987 52.037 -0.054 0.000 0.623 187 A CB -0.899 18.060 19.000 -0.068 0.000 0.818 187 A HN 0.575 nan 8.150 nan 0.000 0.443 188 Q N -0.261 119.527 119.800 -0.020 0.000 2.050 188 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 188 Q C 2.021 178.008 176.000 -0.022 0.000 0.980 188 Q CA 2.660 58.451 55.803 -0.020 0.000 0.840 188 Q CB -1.052 27.681 28.738 -0.009 0.000 0.898 188 Q HN 0.545 nan 8.270 nan 0.000 0.424 189 T N 0.990 115.536 114.554 -0.013 0.000 2.708 189 T HA -0.131 4.219 4.350 0.000 0.000 0.266 189 T C 1.590 176.282 174.700 -0.013 0.000 1.037 189 T CA 1.235 63.321 62.100 -0.023 0.000 1.146 189 T CB -0.420 68.433 68.868 -0.025 0.000 0.865 189 T HN 0.249 nan 8.240 nan 0.000 0.435 190 L N 1.381 122.601 121.223 -0.005 0.000 2.079 190 L HA -0.002 4.338 4.340 0.000 0.000 0.210 190 L C 2.499 179.353 176.870 -0.027 0.000 1.081 190 L CA 1.697 56.534 54.840 -0.004 0.000 0.752 190 L CB -0.544 41.509 42.059 -0.009 0.000 0.896 190 L HN 0.094 nan 8.230 nan 0.000 0.433 191 R N -0.887 119.585 120.500 -0.046 0.000 2.073 191 R HA -0.210 4.130 4.340 0.000 0.000 0.234 191 R C 2.257 178.524 176.300 -0.054 0.000 1.134 191 R CA 2.061 58.122 56.100 -0.064 0.000 0.952 191 R CB -0.271 29.990 30.300 -0.065 0.000 0.850 191 R HN 0.537 nan 8.270 nan 0.000 0.433 192 Q N 0.168 119.944 119.800 -0.040 0.000 2.096 192 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 192 Q C 2.258 178.241 176.000 -0.029 0.000 0.982 192 Q CA 1.693 57.474 55.803 -0.038 0.000 0.850 192 Q CB -0.082 28.637 28.738 -0.032 0.000 0.901 192 Q HN 0.405 nan 8.270 nan 0.000 0.422 193 L N -0.158 121.065 121.223 0.001 0.000 2.109 193 L HA -0.117 4.223 4.340 0.000 0.000 0.207 193 L C 2.522 179.408 176.870 0.027 0.000 1.086 193 L CA 1.573 56.438 54.840 0.043 0.000 0.760 193 L CB -0.463 41.646 42.059 0.083 0.000 0.910 193 L HN 0.401 nan 8.230 nan 0.000 0.437 194 T N -4.109 110.452 114.554 0.012 0.000 3.023 194 T HA 0.163 4.513 4.350 0.000 0.000 0.249 194 T C 1.508 176.219 174.700 0.018 0.000 1.050 194 T CA 0.132 62.254 62.100 0.036 0.000 1.088 194 T CB 0.171 69.072 68.868 0.055 0.000 0.946 194 T HN 0.178 nan 8.240 nan 0.000 0.480 195 L N -0.115 121.080 121.223 -0.045 0.000 2.840 195 L HA 0.519 4.859 4.340 0.000 0.000 0.249 195 L C 1.652 178.418 176.870 -0.175 0.000 1.119 195 L CA -0.093 54.706 54.840 -0.069 0.000 0.930 195 L CB 0.315 42.328 42.059 -0.076 0.000 1.295 195 L HN 0.404 nan 8.230 nan 0.000 0.534 196 G N -1.454 107.217 108.800 -0.214 0.000 3.019 196 G HA2 0.250 4.211 3.960 0.000 0.000 0.152 196 G HA3 0.250 4.211 3.960 0.000 0.000 0.152 196 G C -0.032 174.504 174.900 -0.606 0.000 1.320 196 G CA -0.214 44.664 45.100 -0.369 0.000 1.013 196 G HN 0.173 nan 8.290 nan 0.000 0.593 197 H N -0.176 118.902 119.070 0.014 0.000 2.575 197 H HA 0.359 4.915 4.556 0.000 0.000 0.256 197 H C 1.761 177.103 175.328 0.022 0.000 1.162 197 H CA 0.255 56.313 56.048 0.018 0.000 0.969 197 H CB 0.675 30.444 29.762 0.010 0.000 1.796 197 H HN 0.427 nan 8.280 nan 0.000 0.607 198 A N 0.808 123.668 122.820 0.065 0.000 1.972 198 A HA 0.019 4.339 4.320 0.000 0.000 0.219 198 A C 1.113 178.772 177.584 0.126 0.000 1.169 198 A CA 0.867 52.945 52.037 0.068 0.000 0.635 198 A CB -0.005 19.018 19.000 0.038 0.000 0.810 198 A HN 0.210 nan 8.150 nan 0.000 0.446 199 L N -1.756 119.534 121.223 0.112 0.000 2.322 199 L HA 0.586 4.926 4.340 0.000 0.000 0.269 199 L C 0.937 177.860 176.870 0.088 0.000 1.012 199 L CA -0.942 53.963 54.840 0.110 0.000 0.815 199 L CB 1.471 43.583 42.059 0.089 0.000 1.295 199 L HN 0.243 nan 8.230 nan 0.000 0.438 200 G N -0.080 108.763 108.800 0.071 0.000 2.614 200 G HA2 0.028 3.988 3.960 0.000 0.000 0.239 200 G HA3 0.028 3.988 3.960 0.000 0.000 0.239 200 G C 0.657 175.581 174.900 0.041 0.000 1.240 200 G CA -0.089 45.047 45.100 0.059 0.000 0.842 200 G HN 0.794 nan 8.290 nan 0.000 0.584 201 E N 0.277 120.503 120.200 0.045 0.000 2.070 201 E HA -0.160 4.190 4.350 0.000 0.000 0.197 201 E C 2.531 179.124 176.600 -0.011 0.000 1.004 201 E CA 2.303 58.719 56.400 0.026 0.000 0.805 201 E CB -0.645 29.075 29.700 0.032 0.000 0.744 201 E HN 0.436 nan 8.360 nan 0.000 0.451 202 T N 0.400 114.942 114.554 -0.021 0.000 2.788 202 T HA -0.153 4.197 4.350 0.000 0.000 0.268 202 T C 1.698 176.348 174.700 -0.082 0.000 1.044 202 T CA 1.574 63.642 62.100 -0.053 0.000 1.139 202 T CB -0.227 68.613 68.868 -0.046 0.000 0.867 202 T HN 0.197 nan 8.240 nan 0.000 0.454 203 Q N 0.523 120.290 119.800 -0.056 0.000 2.123 203 Q HA 0.120 4.460 4.340 0.000 0.000 0.199 203 Q C 2.324 178.285 176.000 -0.065 0.000 0.966 203 Q CA 0.940 56.702 55.803 -0.068 0.000 0.845 203 Q CB -0.237 28.490 28.738 -0.019 0.000 0.907 203 Q HN 0.397 nan 8.270 nan 0.000 0.439 204 R N 0.281 120.763 120.500 -0.029 0.000 2.083 204 R HA -0.161 4.179 4.340 0.000 0.000 0.237 204 R C 2.019 178.292 176.300 -0.045 0.000 1.137 204 R CA 1.515 57.604 56.100 -0.018 0.000 0.951 204 R CB -0.362 29.930 30.300 -0.015 0.000 0.851 204 R HN 0.294 nan 8.270 nan 0.000 0.434 205 A N 0.461 123.238 122.820 -0.073 0.000 1.902 205 A HA -0.246 4.074 4.320 0.000 0.000 0.217 205 A C 2.077 179.550 177.584 -0.185 0.000 1.181 205 A CA 1.657 53.633 52.037 -0.102 0.000 0.623 205 A CB -0.624 18.316 19.000 -0.101 0.000 0.818 205 A HN 0.480 nan 8.150 nan 0.000 0.443 206 Q N -0.583 119.052 119.800 -0.275 0.000 2.084 206 Q HA -0.144 4.197 4.340 0.000 0.000 0.202 206 Q C 1.845 177.491 176.000 -0.590 0.000 0.978 206 Q CA 1.820 57.288 55.803 -0.559 0.000 0.844 206 Q CB -0.526 27.802 28.738 -0.684 0.000 0.898 206 Q HN 0.516 nan 8.270 nan 0.000 0.426 207 L N -0.673 120.406 121.223 -0.240 0.000 2.046 207 L HA -0.101 4.239 4.340 0.000 0.000 0.208 207 L C 2.108 179.034 176.870 0.094 0.000 1.077 207 L CA 1.539 56.407 54.840 0.047 0.000 0.747 207 L CB -0.748 41.376 42.059 0.109 0.000 0.896 207 L HN 0.162 nan 8.230 nan 0.000 0.432 208 V N -0.694 119.243 119.914 0.039 0.000 2.295 208 V HA -0.305 3.815 4.120 0.000 0.000 0.246 208 V C 2.487 178.612 176.094 0.051 0.000 1.049 208 V CA 2.214 64.573 62.300 0.099 0.000 1.024 208 V CB -1.018 30.867 31.823 0.104 0.000 0.648 208 V HN 0.548 nan 8.190 nan 0.000 0.447 209 T N -1.182 113.334 114.554 -0.062 0.000 2.684 209 T HA -0.237 4.113 4.350 0.000 0.000 0.267 209 T C 1.577 176.316 174.700 0.065 0.000 1.036 209 T CA 1.810 63.865 62.100 -0.075 0.000 1.148 209 T CB -0.335 68.412 68.868 -0.201 0.000 0.863 209 T HN 0.505 nan 8.240 nan 0.000 0.436 210 W N 1.303 122.618 121.300 0.025 0.000 2.355 210 W HA 0.079 4.739 4.660 0.000 0.000 0.309 210 W C 2.162 178.699 176.519 0.031 0.000 1.206 210 W CA 0.292 57.654 57.345 0.029 0.000 1.284 210 W CB -1.359 28.122 29.460 0.034 0.000 1.145 210 W HN 0.289 nan 8.180 nan 0.000 0.502 211 L N 0.177 121.572 121.223 0.285 0.000 2.046 211 L HA -0.211 4.129 4.340 0.000 0.000 0.208 211 L C 2.338 179.301 176.870 0.155 0.000 1.077 211 L CA 1.425 56.382 54.840 0.195 0.000 0.747 211 L CB -0.837 41.338 42.059 0.193 0.000 0.896 211 L HN -0.098 nan 8.230 nan 0.000 0.432 212 K N -0.133 120.354 120.400 0.145 0.000 2.283 212 K HA -0.056 4.264 4.320 0.000 0.000 0.202 212 K C 1.727 178.372 176.600 0.074 0.000 1.048 212 K CA 0.983 57.332 56.287 0.103 0.000 0.948 212 K CB -0.196 32.326 32.500 0.038 0.000 0.742 212 K HN 0.371 nan 8.250 nan 0.000 0.458 213 G N 1.017 109.871 108.800 0.089 0.000 3.233 213 G HA2 -0.092 3.869 3.960 0.000 0.000 0.227 213 G HA3 -0.092 3.869 3.960 0.000 0.000 0.227 213 G C 0.111 175.014 174.900 0.006 0.000 1.175 213 G CA -0.429 44.709 45.100 0.063 0.000 0.781 213 G HN 0.146 nan 8.290 nan 0.000 0.542 214 N N 1.018 119.725 118.700 0.011 0.000 2.356 214 N HA 0.014 4.754 4.740 0.000 0.000 0.252 214 N C 1.749 177.197 175.510 -0.102 0.000 1.241 214 N CA 1.024 54.043 53.050 -0.052 0.000 0.861 214 N CB 1.103 39.590 38.487 0.001 0.000 1.075 214 N HN 0.071 nan 8.380 nan 0.000 0.461 215 T N -1.942 112.485 114.554 -0.212 0.000 3.044 215 T HA -0.016 4.334 4.350 0.000 0.000 0.250 215 T C 1.299 175.950 174.700 -0.083 0.000 1.081 215 T CA 0.858 62.849 62.100 -0.182 0.000 1.040 215 T CB -0.446 68.220 68.868 -0.337 0.000 0.962 215 T HN 0.556 nan 8.240 nan 0.000 0.506 216 T N -2.025 112.493 114.554 -0.061 0.000 3.086 216 T HA 0.396 4.746 4.350 0.000 0.000 0.250 216 T C 1.773 176.474 174.700 0.000 0.000 1.074 216 T CA 0.308 62.401 62.100 -0.012 0.000 0.988 216 T CB 0.015 68.885 68.868 0.004 0.000 0.988 216 T HN 0.369 nan 8.240 nan 0.000 0.530 217 G N 0.251 109.051 108.800 0.001 0.000 3.126 217 G HA2 0.465 4.425 3.960 0.000 0.000 0.224 217 G HA3 0.465 4.425 3.960 0.000 0.000 0.224 217 G C 1.457 176.363 174.900 0.010 0.000 1.142 217 G CA 0.243 45.350 45.100 0.012 0.000 0.759 217 G HN 0.576 nan 8.290 nan 0.000 0.550 218 A N 0.737 123.560 122.820 0.006 0.000 2.121 218 A HA 0.408 4.728 4.320 0.000 0.000 0.218 218 A C 2.389 179.971 177.584 -0.005 0.000 1.154 218 A CA 1.770 53.809 52.037 0.003 0.000 0.679 218 A CB -0.149 18.853 19.000 0.004 0.000 0.795 218 A HN 0.608 nan 8.150 nan 0.000 0.458 219 A N -1.271 121.546 122.820 -0.005 0.000 2.267 219 A HA 0.444 4.764 4.320 0.000 0.000 0.213 219 A C 1.622 179.195 177.584 -0.018 0.000 1.192 219 A CA 0.864 52.893 52.037 -0.012 0.000 0.851 219 A CB -0.038 18.957 19.000 -0.008 0.000 0.881 219 A HN 0.389 nan 8.150 nan 0.000 0.494 220 S N -0.724 114.969 115.700 -0.011 0.000 3.574 220 S HA 0.344 4.814 4.470 0.000 0.000 0.212 220 S C 1.462 176.049 174.600 -0.022 0.000 1.056 220 S CA -0.100 58.092 58.200 -0.013 0.000 1.501 220 S CB -0.428 62.775 63.200 0.005 0.000 0.931 220 S HN 0.281 nan 8.310 nan 0.000 0.630 221 I N 1.647 122.208 120.570 -0.015 0.000 2.145 221 I HA -0.269 3.901 4.170 0.000 0.000 0.244 221 I C 2.582 178.688 176.117 -0.018 0.000 1.075 221 I CA 1.536 62.824 61.300 -0.020 0.000 1.332 221 I CB -0.313 37.681 38.000 -0.009 0.000 1.033 221 I HN 0.351 nan 8.210 nan 0.000 0.410 222 R N 0.380 120.880 120.500 -0.001 0.000 2.189 222 R HA -0.075 4.265 4.340 0.000 0.000 0.223 222 R C 2.304 178.587 176.300 -0.029 0.000 1.092 222 R CA 1.099 57.201 56.100 0.005 0.000 0.989 222 R CB -0.368 29.952 30.300 0.032 0.000 0.876 222 R HN 0.378 nan 8.270 nan 0.000 0.457 223 A N 0.430 123.228 122.820 -0.036 0.000 2.070 223 A HA -0.042 4.278 4.320 0.000 0.000 0.220 223 A C 2.014 179.550 177.584 -0.080 0.000 1.159 223 A CA 1.505 53.511 52.037 -0.052 0.000 0.656 223 A CB -0.414 18.559 19.000 -0.044 0.000 0.800 223 A HN 0.436 nan 8.150 nan 0.000 0.453 224 G N -1.125 107.622 108.800 -0.090 0.000 3.088 224 G HA2 0.421 4.381 3.960 0.000 0.000 0.217 224 G HA3 0.421 4.381 3.960 0.000 0.000 0.217 224 G C 0.325 175.115 174.900 -0.183 0.000 1.159 224 G CA -0.265 44.764 45.100 -0.119 0.000 0.760 224 G HN 0.355 nan 8.290 nan 0.000 0.550 225 L N 0.733 121.831 121.223 -0.208 0.000 2.334 225 L HA 0.391 4.731 4.340 0.000 0.000 0.275 225 L C -2.185 174.387 176.870 -0.496 0.000 1.036 225 L CA -2.178 52.427 54.840 -0.393 0.000 0.807 225 L CB 1.612 43.541 42.059 -0.217 0.000 1.231 225 L HN -0.169 nan 8.230 nan 0.000 0.438 226 P HA -0.027 nan 4.420 nan 0.000 0.264 226 P C 0.764 177.819 177.300 -0.409 0.000 1.183 226 P CA 0.013 62.702 63.100 -0.684 0.000 0.763 226 P CB 0.549 31.635 31.700 -1.024 0.000 0.807 227 T N -1.532 112.914 114.554 -0.181 0.000 2.962 227 T HA -0.150 4.200 4.350 0.000 0.000 0.270 227 T C 1.610 176.335 174.700 0.041 0.000 1.088 227 T CA 1.299 63.367 62.100 -0.054 0.000 1.127 227 T CB -0.868 67.979 68.868 -0.035 0.000 0.883 227 T HN 0.412 nan 8.240 nan 0.000 0.493 228 S N -0.712 115.036 115.700 0.081 0.000 2.474 228 S HA 0.008 4.478 4.470 0.000 0.000 0.235 228 S C 0.388 175.204 174.600 0.359 0.000 0.997 228 S CA -0.399 57.921 58.200 0.200 0.000 0.949 228 S CB -0.746 62.587 63.200 0.220 0.000 0.766 228 S HN 0.595 nan 8.310 nan 0.000 0.517 229 W N 3.195 124.520 121.300 0.042 0.000 2.161 229 W HA 0.551 5.211 4.660 0.000 0.000 0.344 229 W C 0.865 177.437 176.519 0.088 0.000 1.262 229 W CA -1.025 56.362 57.345 0.071 0.000 1.270 229 W CB -0.053 29.444 29.460 0.061 0.000 1.126 229 W HN 0.173 nan 8.180 nan 0.000 0.598 230 T N -0.807 113.959 114.554 0.354 0.000 2.932 230 T HA 0.938 5.288 4.350 0.000 0.000 0.289 230 T C -0.670 174.278 174.700 0.413 0.000 1.039 230 T CA -0.758 61.513 62.100 0.285 0.000 1.024 230 T CB 2.227 71.185 68.868 0.149 0.000 1.090 230 T HN 0.787 nan 8.240 nan 0.000 0.496 231 A N 0.169 123.201 122.820 0.352 0.000 2.608 231 A HA 0.897 5.217 4.320 0.000 0.000 0.292 231 A C -0.338 177.436 177.584 0.316 0.000 1.066 231 A CA -0.579 51.687 52.037 0.382 0.000 0.676 231 A CB 1.244 20.384 19.000 0.234 0.000 1.277 231 A HN 1.481 nan 8.150 nan 0.000 0.413 232 G N 0.225 109.223 108.800 0.331 0.000 2.481 232 G HA2 0.724 4.684 3.960 0.000 0.000 0.315 232 G HA3 0.724 4.684 3.960 0.000 0.000 0.315 232 G C -1.426 173.560 174.900 0.144 0.000 1.231 232 G CA 0.083 45.317 45.100 0.223 0.000 0.968 232 G HN 1.102 nan 8.290 nan 0.000 0.482 233 D N -0.551 119.914 120.400 0.108 0.000 2.615 233 D HA 0.530 5.170 4.640 0.000 0.000 0.267 233 D C -1.451 174.894 176.300 0.074 0.000 1.236 233 D CA -0.840 53.207 54.000 0.078 0.000 0.839 233 D CB 2.575 43.411 40.800 0.059 0.000 1.380 233 D HN 0.326 nan 8.370 nan 0.000 0.433 234 K N 0.703 121.146 120.400 0.072 0.000 2.578 234 K HA 0.389 4.709 4.320 0.000 0.000 0.250 234 K C -0.698 175.950 176.600 0.079 0.000 0.955 234 K CA -0.319 56.013 56.287 0.075 0.000 0.825 234 K CB 1.414 33.969 32.500 0.091 0.000 1.151 234 K HN 0.590 nan 8.250 nan 0.000 0.432 235 T N -0.023 114.569 114.554 0.063 0.000 2.847 235 T HA 0.837 5.187 4.350 0.000 0.000 0.279 235 T C 0.407 175.148 174.700 0.068 0.000 0.984 235 T CA -0.475 61.664 62.100 0.064 0.000 0.988 235 T CB 1.489 70.380 68.868 0.037 0.000 1.040 235 T HN 0.591 nan 8.240 nan 0.000 0.528 236 G N -0.387 108.453 108.800 0.067 0.000 2.698 236 G HA2 0.605 4.565 3.960 0.000 0.000 0.293 236 G HA3 0.605 4.565 3.960 0.000 0.000 0.293 236 G C -1.060 173.857 174.900 0.029 0.000 1.437 236 G CA -0.471 44.655 45.100 0.042 0.000 0.852 236 G HN 1.343 nan 8.290 nan 0.000 0.499 237 S N -1.035 114.665 115.700 -0.000 0.000 2.596 237 S HA 0.964 5.434 4.470 0.000 0.000 0.270 237 S C -0.200 174.395 174.600 -0.008 0.000 1.155 237 S CA -0.055 58.148 58.200 0.004 0.000 0.827 237 S CB 1.868 65.065 63.200 -0.005 0.000 1.130 237 S HN 2.306 nan 8.310 nan 0.000 0.467 241 Y N 0.711 120.987 120.300 -0.041 0.000 3.825 241 Y HA -0.114 4.436 4.550 0.000 0.000 0.221 241 Y C 1.298 177.158 175.900 -0.067 0.000 1.195 241 Y CA 1.416 59.482 58.100 -0.058 0.000 1.699 241 Y CB -1.685 36.730 38.460 -0.075 0.000 1.531 241 Y HN 0.835 nan 8.280 nan 0.000 0.640 242 G N 0.002 108.817 108.800 0.024 0.000 2.321 242 G HA2 -0.334 3.626 3.960 0.000 0.000 0.287 242 G HA3 -0.334 3.626 3.960 0.000 0.000 0.287 242 G C 0.220 175.154 174.900 0.058 0.000 1.018 242 G CA 0.517 45.641 45.100 0.039 0.000 0.855 242 G HN 0.558 nan 8.290 nan 0.000 0.507 243 T N 1.273 115.861 114.554 0.056 0.000 2.853 243 T HA 0.469 4.819 4.350 0.000 0.000 0.298 243 T C 0.467 175.228 174.700 0.101 0.000 0.978 243 T CA 1.058 63.192 62.100 0.058 0.000 1.152 243 T CB 0.896 69.787 68.868 0.038 0.000 0.914 243 T HN 0.356 nan 8.240 nan 0.000 0.539 244 T N 5.290 119.952 114.554 0.181 0.000 3.050 244 T HA 0.449 4.799 4.350 0.000 0.000 0.310 244 T C -0.535 174.291 174.700 0.210 0.000 0.978 244 T CA -0.983 61.232 62.100 0.191 0.000 1.013 244 T CB 0.828 69.846 68.868 0.249 0.000 1.000 244 T HN 0.422 nan 8.240 nan 0.000 0.447 245 N N 1.932 120.729 118.700 0.162 0.000 2.321 245 N HA 0.756 5.496 4.740 0.000 0.000 0.290 245 N C -1.529 174.087 175.510 0.176 0.000 1.212 245 N CA -0.669 52.522 53.050 0.236 0.000 0.767 245 N CB 2.369 41.010 38.487 0.256 0.000 1.494 245 N HN 0.616 nan 8.380 nan 0.000 0.479 246 D N 0.225 120.728 120.400 0.170 0.000 2.886 246 D HA 0.447 5.087 4.640 0.000 0.000 0.216 246 D C -1.256 175.066 176.300 0.035 0.000 1.256 246 D CA -0.488 53.566 54.000 0.090 0.000 0.844 246 D CB 1.404 42.231 40.800 0.044 0.000 1.669 246 D HN 0.489 nan 8.370 nan 0.000 0.513 247 I N -0.186 120.408 120.570 0.041 0.000 2.545 247 I HA 0.985 5.155 4.170 0.000 0.000 0.292 247 I C -1.226 174.895 176.117 0.007 0.000 1.040 247 I CA -0.840 60.453 61.300 -0.011 0.000 1.068 247 I CB 2.029 40.033 38.000 0.007 0.000 1.251 247 I HN 0.420 nan 8.210 nan 0.000 0.424 248 A N 4.987 127.794 122.820 -0.023 0.000 2.515 248 A HA 0.755 5.075 4.320 0.000 0.000 0.298 248 A C -1.555 175.989 177.584 -0.067 0.000 1.059 248 A CA -0.707 51.323 52.037 -0.012 0.000 0.698 248 A CB 2.106 21.108 19.000 0.002 0.000 1.289 248 A HN 0.828 nan 8.150 nan 0.000 0.404 249 V N 3.020 122.882 119.914 -0.086 0.000 2.459 249 V HA 0.774 4.894 4.120 0.000 0.000 0.295 249 V C -1.020 174.842 176.094 -0.387 0.000 1.029 249 V CA -0.575 61.547 62.300 -0.297 0.000 0.874 249 V CB 1.032 32.650 31.823 -0.343 0.000 0.985 249 V HN 0.681 nan 8.190 nan 0.000 0.438 250 I N 6.433 126.678 120.570 -0.543 0.000 2.533 250 I HA 0.433 4.603 4.170 0.000 0.000 0.290 250 I C -0.968 174.865 176.117 -0.474 0.000 1.056 250 I CA -0.403 60.744 61.300 -0.256 0.000 1.057 250 I CB 2.195 40.177 38.000 -0.030 0.000 1.240 250 I HN 0.547 nan 8.210 nan 0.000 0.423 251 W N 7.033 128.300 121.300 -0.056 0.000 2.347 251 W HA 0.343 5.003 4.660 0.000 0.000 0.321 251 W C -2.561 173.774 176.519 -0.307 0.000 0.971 251 W CA -1.579 55.676 57.345 -0.150 0.000 1.508 251 W CB 1.213 30.620 29.460 -0.087 0.000 1.299 251 W HN 0.153 nan 8.180 nan 0.000 0.399 255 G N 3.107 111.854 108.800 -0.088 0.000 2.195 255 G HA2 -0.289 3.671 3.960 0.000 0.000 0.246 255 G HA3 -0.289 3.671 3.960 0.000 0.000 0.246 255 G C -0.200 174.653 174.900 -0.078 0.000 0.984 255 G CA 0.596 45.660 45.100 -0.060 0.000 0.633 255 G HN 0.744 nan 8.290 nan 0.000 0.525 256 R N -0.661 119.760 120.500 -0.131 0.000 2.831 256 R HA 0.848 5.188 4.340 0.000 0.000 0.266 256 R C 0.216 176.443 176.300 -0.122 0.000 1.051 256 R CA -0.236 55.788 56.100 -0.126 0.000 0.943 256 R CB 0.598 30.804 30.300 -0.158 0.000 1.228 256 R HN 1.067 nan 8.270 nan 0.000 0.467 257 A N 1.606 124.362 122.820 -0.107 0.000 2.386 257 A HA 0.439 4.759 4.320 0.000 0.000 0.248 257 A C -2.070 175.405 177.584 -0.183 0.000 1.082 257 A CA -1.370 50.609 52.037 -0.097 0.000 0.789 257 A CB -0.346 18.607 19.000 -0.078 0.000 1.025 257 A HN 0.611 nan 8.150 nan 0.000 0.490 258 P HA 0.313 nan 4.420 nan 0.000 0.270 258 P C -0.868 176.218 177.300 -0.357 0.000 1.223 258 P CA 0.163 62.982 63.100 -0.467 0.000 0.785 258 P CB 0.419 31.653 31.700 -0.776 0.000 0.923 259 L N 0.433 121.427 121.223 -0.381 0.000 2.333 259 L HA 0.583 4.923 4.340 0.000 0.000 0.269 259 L C -0.193 176.520 176.870 -0.262 0.000 1.010 259 L CA -1.259 53.433 54.840 -0.247 0.000 0.818 259 L CB 2.012 43.976 42.059 -0.158 0.000 1.306 259 L HN 0.041 nan 8.230 nan 0.000 0.430 260 V N 3.044 122.849 119.914 -0.181 0.000 2.448 260 V HA 0.516 4.636 4.120 0.000 0.000 0.295 260 V C -0.717 175.311 176.094 -0.110 0.000 1.025 260 V CA -0.512 61.695 62.300 -0.154 0.000 0.859 260 V CB 2.088 33.831 31.823 -0.133 0.000 0.988 260 V HN 0.451 nan 8.190 nan 0.000 0.431 261 L N 6.150 127.313 121.223 -0.100 0.000 2.438 261 L HA 0.767 5.108 4.340 0.000 0.000 0.270 261 L C -0.933 175.865 176.870 -0.120 0.000 0.972 261 L CA -0.130 54.655 54.840 -0.091 0.000 0.831 261 L CB 2.111 44.135 42.059 -0.059 0.000 1.273 261 L HN 0.420 nan 8.230 nan 0.000 0.405 262 V N 3.206 123.016 119.914 -0.173 0.000 2.495 262 V HA 0.717 4.837 4.120 0.000 0.000 0.298 262 V C -0.254 175.649 176.094 -0.319 0.000 1.031 262 V CA -0.235 61.883 62.300 -0.302 0.000 0.871 262 V CB 2.031 33.594 31.823 -0.433 0.000 0.988 262 V HN 0.864 nan 8.190 nan 0.000 0.432 263 T N 1.771 116.147 114.554 -0.297 0.000 2.847 263 T HA 0.683 5.033 4.350 0.000 0.000 0.291 263 T C -1.219 173.429 174.700 -0.085 0.000 0.998 263 T CA -0.603 61.383 62.100 -0.190 0.000 0.967 263 T CB 0.827 69.642 68.868 -0.088 0.000 0.954 263 T HN 0.277 nan 8.240 nan 0.000 0.441 264 Y N 2.346 122.503 120.300 -0.239 0.000 2.429 264 Y HA 0.804 5.354 4.550 0.000 0.000 0.342 264 Y C -0.719 175.097 175.900 -0.140 0.000 1.004 264 Y CA -2.397 55.522 58.100 -0.302 0.000 1.075 264 Y CB 1.987 39.995 38.460 -0.753 0.000 1.214 264 Y HN 0.824 nan 8.280 nan 0.000 0.455 265 F N 1.323 121.321 119.950 0.079 0.000 2.588 265 F HA 0.596 5.123 4.527 0.000 0.000 0.314 265 F C -0.916 175.006 175.800 0.203 0.000 1.134 265 F CA -0.399 57.691 58.000 0.150 0.000 0.961 265 F CB 2.006 41.059 39.000 0.088 0.000 1.239 265 F HN 0.402 nan 8.300 nan 0.000 0.448 266 T N 4.512 118.794 114.554 -0.454 0.000 2.868 266 T HA 0.582 4.932 4.350 0.000 0.000 0.306 266 T C -1.537 172.828 174.700 -0.558 0.000 1.224 266 T CA -0.356 61.521 62.100 -0.371 0.000 1.012 266 T CB 1.842 70.669 68.868 -0.069 0.000 1.221 266 T HN 0.749 nan 8.240 nan 0.000 0.499 267 Q N 1.646 121.277 119.800 -0.281 0.000 2.458 267 Q HA 0.398 4.738 4.340 0.000 0.000 0.282 267 Q C -1.929 174.090 176.000 0.032 0.000 1.106 267 Q CA -2.204 53.493 55.803 -0.176 0.000 0.814 267 Q CB 2.153 30.819 28.738 -0.120 0.000 1.425 267 Q HN 0.315 nan 8.270 nan 0.000 0.437 268 P HA -0.108 nan 4.420 nan 0.000 0.219 268 P C -0.376 177.042 177.300 0.197 0.000 1.150 268 P CA 1.123 64.286 63.100 0.104 0.000 0.814 268 P CB 0.421 32.152 31.700 0.051 0.000 0.787 269 Q N -0.108 119.746 119.800 0.089 0.000 2.257 269 Q HA 0.117 4.457 4.340 0.000 0.000 0.255 269 Q C 1.103 176.932 176.000 -0.286 0.000 0.920 269 Q CA -0.078 55.702 55.803 -0.037 0.000 0.927 269 Q CB 1.355 30.069 28.738 -0.040 0.000 1.229 269 Q HN 0.209 nan 8.270 nan 0.000 0.433 270 Q N 2.557 121.969 119.800 -0.646 0.000 2.152 270 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 270 Q C 0.112 175.789 176.000 -0.539 0.000 0.985 270 Q CA 1.465 56.563 55.803 -1.176 0.000 0.863 270 Q CB 0.398 28.623 28.738 -0.856 0.000 0.904 270 Q HN 0.480 nan 8.270 nan 0.000 0.422 271 N N -0.067 118.458 118.700 -0.292 0.000 2.279 271 N HA 0.193 4.933 4.740 0.000 0.000 0.226 271 N C -0.816 174.635 175.510 -0.098 0.000 1.126 271 N CA 0.420 53.373 53.050 -0.162 0.000 0.846 271 N CB 0.523 38.942 38.487 -0.114 0.000 1.050 271 N HN 0.204 nan 8.380 nan 0.000 0.502 272 A N 1.296 124.058 122.820 -0.096 0.000 2.520 272 A HA 0.064 4.384 4.320 0.000 0.000 0.235 272 A C 0.737 178.320 177.584 -0.002 0.000 1.065 272 A CA -0.282 51.738 52.037 -0.028 0.000 0.764 272 A CB 0.047 19.045 19.000 -0.004 0.000 1.002 272 A HN 0.473 nan 8.150 nan 0.000 0.502 273 E N 1.943 122.158 120.200 0.024 0.000 2.404 273 E HA 0.332 4.682 4.350 0.000 0.000 0.261 273 E C -0.301 176.340 176.600 0.070 0.000 1.074 273 E CA -0.308 56.113 56.400 0.036 0.000 0.917 273 E CB 0.368 30.090 29.700 0.037 0.000 0.965 273 E HN 0.392 nan 8.360 nan 0.000 0.433 274 S N 1.406 117.142 115.700 0.060 0.000 2.572 274 S HA 0.139 4.609 4.470 0.000 0.000 0.279 274 S C 0.092 174.752 174.600 0.099 0.000 1.341 274 S CA -0.538 57.714 58.200 0.086 0.000 1.043 274 S CB 0.381 63.610 63.200 0.049 0.000 0.887 274 S HN 0.400 nan 8.310 nan 0.000 0.516 275 R N 2.035 122.617 120.500 0.137 0.000 2.681 275 R HA 0.223 4.563 4.340 0.000 0.000 0.277 275 R C 0.607 176.898 176.300 -0.015 0.000 1.563 275 R CA -0.219 55.917 56.100 0.059 0.000 1.673 275 R CB 0.150 30.494 30.300 0.073 0.000 1.258 275 R HN 0.611 nan 8.270 nan 0.000 0.650 276 R N 0.627 121.126 120.500 -0.001 0.000 2.152 276 R HA -0.139 4.201 4.340 0.000 0.000 0.232 276 R C 1.336 177.598 176.300 -0.063 0.000 1.117 276 R CA 1.792 57.880 56.100 -0.019 0.000 0.981 276 R CB 0.120 30.417 30.300 -0.005 0.000 0.870 276 R HN 0.430 nan 8.270 nan 0.000 0.451 277 D N 0.456 120.812 120.400 -0.074 0.000 2.218 277 D HA -0.122 4.518 4.640 0.000 0.000 0.204 277 D C 1.710 177.923 176.300 -0.146 0.000 0.976 277 D CA 0.908 54.852 54.000 -0.092 0.000 0.853 277 D CB -0.256 40.498 40.800 -0.076 0.000 0.939 277 D HN 0.079 nan 8.370 nan 0.000 0.481 278 V N 1.107 120.884 119.914 -0.229 0.000 2.427 278 V HA -0.192 3.928 4.120 0.000 0.000 0.248 278 V C 2.772 178.709 176.094 -0.263 0.000 1.051 278 V CA 1.022 63.112 62.300 -0.350 0.000 1.048 278 V CB -0.431 30.934 31.823 -0.763 0.000 0.666 278 V HN 0.213 nan 8.190 nan 0.000 0.456 279 L N 0.069 121.177 121.223 -0.190 0.000 2.056 279 L HA -0.092 4.248 4.340 0.000 0.000 0.207 279 L C 2.777 179.588 176.870 -0.098 0.000 1.078 279 L CA 1.498 56.269 54.840 -0.115 0.000 0.749 279 L CB -0.977 41.050 42.059 -0.053 0.000 0.901 279 L HN 0.338 nan 8.230 nan 0.000 0.433 280 A N -0.180 122.585 122.820 -0.092 0.000 1.908 280 A HA -0.204 4.116 4.320 0.000 0.000 0.218 280 A C 2.538 180.064 177.584 -0.097 0.000 1.181 280 A CA 2.203 54.191 52.037 -0.083 0.000 0.627 280 A CB -0.659 18.297 19.000 -0.074 0.000 0.818 280 A HN 0.369 nan 8.150 nan 0.000 0.445 281 S N -0.311 115.322 115.700 -0.113 0.000 2.382 281 S HA -0.030 4.440 4.470 0.000 0.000 0.228 281 S C 2.291 176.820 174.600 -0.117 0.000 1.027 281 S CA 1.153 59.284 58.200 -0.114 0.000 0.991 281 S CB -0.438 62.685 63.200 -0.128 0.000 0.823 281 S HN 0.801 nan 8.310 nan 0.000 0.469 282 A N 1.547 124.289 122.820 -0.129 0.000 1.902 282 A HA 0.115 4.435 4.320 0.000 0.000 0.217 282 A C 2.352 179.880 177.584 -0.093 0.000 1.181 282 A CA 1.677 53.641 52.037 -0.123 0.000 0.623 282 A CB -1.069 17.854 19.000 -0.130 0.000 0.818 282 A HN 0.515 nan 8.150 nan 0.000 0.443 283 A N -0.514 122.256 122.820 -0.082 0.000 1.972 283 A HA -0.147 4.173 4.320 0.000 0.000 0.219 283 A C 2.232 179.772 177.584 -0.073 0.000 1.169 283 A CA 1.689 53.688 52.037 -0.063 0.000 0.635 283 A CB -0.457 18.510 19.000 -0.056 0.000 0.810 283 A HN 0.551 nan 8.150 nan 0.000 0.446 284 R N -0.377 120.068 120.500 -0.091 0.000 2.075 284 R HA -0.038 4.302 4.340 0.000 0.000 0.232 284 R C 1.909 178.161 176.300 -0.081 0.000 1.126 284 R CA 1.538 57.577 56.100 -0.103 0.000 0.963 284 R CB -0.366 29.872 30.300 -0.102 0.000 0.858 284 R HN 0.546 nan 8.270 nan 0.000 0.435 285 I N 0.735 121.261 120.570 -0.074 0.000 2.163 285 I HA -0.313 3.857 4.170 0.000 0.000 0.243 285 I C 2.057 178.151 176.117 -0.038 0.000 1.085 285 I CA 0.930 62.194 61.300 -0.060 0.000 1.347 285 I CB -0.206 37.748 38.000 -0.077 0.000 1.044 285 I HN 0.218 nan 8.210 nan 0.000 0.408 286 I N 0.982 121.532 120.570 -0.033 0.000 2.179 286 I HA -0.284 3.887 4.170 0.000 0.000 0.242 286 I C 2.833 178.970 176.117 0.033 0.000 1.088 286 I CA 1.868 63.166 61.300 -0.002 0.000 1.357 286 I CB -1.540 36.459 38.000 -0.001 0.000 1.051 286 I HN 0.199 nan 8.210 nan 0.000 0.409 287 A N 0.191 123.023 122.820 0.021 0.000 1.930 287 A HA -0.202 4.118 4.320 0.000 0.000 0.217 287 A C 2.215 179.825 177.584 0.044 0.000 1.175 287 A CA 1.549 53.618 52.037 0.055 0.000 0.627 287 A CB -0.556 18.351 19.000 -0.156 0.000 0.815 287 A HN 0.359 nan 8.150 nan 0.000 0.443 288 E N -0.489 119.704 120.200 -0.011 0.000 2.204 288 E HA -0.016 4.334 4.350 0.000 0.000 0.194 288 E C 1.920 178.532 176.600 0.019 0.000 0.989 288 E CA 0.924 57.321 56.400 -0.005 0.000 0.824 288 E CB -0.343 29.340 29.700 -0.029 0.000 0.756 288 E HN 0.561 nan 8.360 nan 0.000 0.477 289 G N -0.366 108.447 108.800 0.022 0.000 2.650 289 G HA2 -0.033 3.927 3.960 0.000 0.000 0.214 289 G HA3 -0.033 3.927 3.960 0.000 0.000 0.214 289 G C 0.522 175.445 174.900 0.039 0.000 1.136 289 G CA -0.106 45.008 45.100 0.024 0.000 0.789 289 G HN 0.023 nan 8.290 nan 0.000 0.536 290 L N 0.000 121.263 121.223 0.067 0.000 2.949 290 L HA 0.000 4.340 4.340 0.000 0.000 0.249 290 L CA 0.000 54.885 54.840 0.075 0.000 0.813 290 L CB 0.000 42.140 42.059 0.136 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502