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 1l7v_1_D DATA FIRST_RESID 2 DATA SEQUENCE SIVXQLQDVA ESTRLGPLSG EVRAGEILHL VGPNGAGKST LLARXAGXTS DATA SEQUENCE GKGSIQFAGQ PLEAWSATKL ALHRAYLSQQ QTPPFATPVW HYLTLHQHDK DATA SEQUENCE TRTELLNDVA GALALDDKLG RSTNQLSGGE WQRVRLAAVV LQITPQANPA DATA SEQUENCE GQLLLLDEPX NSLDVAQQSA LDKILSALCQ QGLAIVXSSH DLNHTLRHAH DATA SEQUENCE RAWLLKGGKX LASGRREEVL TPPNLAQAYG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.633 174.600 0.054 0.000 1.055 2 S CA 0.000 58.224 58.200 0.039 0.000 1.107 2 S CB 0.000 63.221 63.200 0.035 0.000 0.593 3 I N 3.228 123.833 120.570 0.058 0.000 2.662 3 I HA 0.484 4.654 4.170 -0.000 0.000 0.285 3 I C 0.286 176.452 176.117 0.083 0.000 1.161 3 I CA -0.568 60.780 61.300 0.080 0.000 1.415 3 I CB 0.532 38.581 38.000 0.081 0.000 1.385 3 I HN 0.038 nan 8.210 nan 0.000 0.552 7 L N 2.678 123.959 121.223 0.097 0.000 2.287 7 L HA 0.473 4.813 4.340 -0.000 0.000 0.287 7 L C -0.486 176.382 176.870 -0.004 0.000 1.022 7 L CA -0.473 54.399 54.840 0.052 0.000 0.814 7 L CB 1.447 43.538 42.059 0.054 0.000 1.217 7 L HN 0.546 nan 8.230 nan 0.000 0.420 8 Q N 3.402 123.204 119.800 0.003 0.000 2.381 8 Q HA 0.207 4.547 4.340 -0.000 0.000 0.263 8 Q C -1.019 174.970 176.000 -0.018 0.000 1.030 8 Q CA -0.746 55.050 55.803 -0.011 0.000 0.772 8 Q CB 1.607 30.348 28.738 0.006 0.000 1.232 8 Q HN 0.473 nan 8.270 nan 0.000 0.476 9 D N 1.160 121.538 120.400 -0.037 0.000 2.740 9 D HA -0.151 4.488 4.640 -0.000 0.000 0.231 9 D C -0.636 175.650 176.300 -0.024 0.000 1.194 9 D CA 0.611 54.590 54.000 -0.035 0.000 0.673 9 D CB -0.904 39.881 40.800 -0.025 0.000 0.995 9 D HN 0.201 nan 8.370 nan 0.000 0.411 10 V N -0.132 119.767 119.914 -0.026 0.000 2.607 10 V HA 0.728 4.848 4.120 -0.000 0.000 0.289 10 V C 0.760 176.847 176.094 -0.012 0.000 1.053 10 V CA 0.213 62.506 62.300 -0.011 0.000 0.996 10 V CB 1.704 33.528 31.823 0.002 0.000 0.995 10 V HN 0.614 nan 8.190 nan 0.000 0.476 11 A N 3.987 126.803 122.820 -0.006 0.000 2.581 11 A HA 0.551 4.871 4.320 -0.000 0.000 0.309 11 A C -0.921 176.661 177.584 -0.003 0.000 1.022 11 A CA -0.613 51.421 52.037 -0.006 0.000 0.833 11 A CB 0.815 19.808 19.000 -0.011 0.000 1.208 11 A HN 0.807 nan 8.150 nan 0.000 0.388 12 E N 2.141 122.340 120.200 -0.001 0.000 2.235 12 E HA 0.649 4.999 4.350 -0.000 0.000 0.252 12 E C 0.027 176.628 176.600 0.000 0.000 0.886 12 E CA 0.279 56.678 56.400 -0.001 0.000 0.767 12 E CB 0.948 30.647 29.700 -0.001 0.000 1.205 12 E HN 1.250 nan 8.360 nan 0.000 0.421 13 S N 1.663 117.363 115.700 -0.000 0.000 3.443 13 S HA -0.218 4.252 4.470 -0.000 0.000 0.635 13 S C 1.061 175.661 174.600 -0.001 0.000 2.555 13 S CA 0.580 58.780 58.200 0.000 0.000 2.778 13 S CB -0.948 62.253 63.200 0.002 0.000 0.331 13 S HN 0.727 nan 8.310 nan 0.000 1.765 14 T N 1.975 116.529 114.554 -0.000 0.000 2.985 14 T HA -0.023 4.327 4.350 -0.000 0.000 0.266 14 T C 1.993 176.692 174.700 -0.000 0.000 1.076 14 T CA 1.110 63.209 62.100 -0.001 0.000 1.135 14 T CB -0.174 68.693 68.868 -0.001 0.000 0.890 14 T HN 0.366 nan 8.240 nan 0.000 0.480 15 R N 0.816 121.317 120.500 0.002 0.000 2.096 15 R HA 0.043 4.383 4.340 -0.000 0.000 0.240 15 R C 0.980 177.284 176.300 0.005 0.000 1.139 15 R CA 0.808 56.911 56.100 0.005 0.000 0.952 15 R CB -0.882 29.422 30.300 0.008 0.000 0.854 15 R HN 0.350 nan 8.270 nan 0.000 0.436 16 L N 1.310 122.536 121.223 0.005 0.000 2.324 16 L HA 0.381 4.721 4.340 -0.000 0.000 0.274 16 L C 0.144 177.013 176.870 -0.001 0.000 1.012 16 L CA -0.537 54.307 54.840 0.006 0.000 0.859 16 L CB 1.335 43.400 42.059 0.011 0.000 1.224 16 L HN 0.147 nan 8.230 nan 0.000 0.429 17 G N 4.385 113.181 108.800 -0.006 0.000 2.621 17 G HA2 0.294 4.254 3.960 -0.000 0.000 0.271 17 G HA3 0.294 4.254 3.960 -0.000 0.000 0.271 17 G C -2.681 172.207 174.900 -0.020 0.000 1.236 17 G CA -1.150 43.942 45.100 -0.013 0.000 0.958 17 G HN 0.422 nan 8.290 nan 0.000 0.512 18 P HA 0.173 nan 4.420 nan 0.000 0.262 18 P C -0.510 176.758 177.300 -0.054 0.000 1.199 18 P CA 0.419 63.498 63.100 -0.034 0.000 0.763 18 P CB 0.443 32.124 31.700 -0.032 0.000 0.790 19 L N 2.858 124.041 121.223 -0.066 0.000 2.455 19 L HA 0.609 4.949 4.340 -0.000 0.000 0.264 19 L C -0.960 175.819 176.870 -0.151 0.000 0.968 19 L CA -0.250 54.521 54.840 -0.116 0.000 0.827 19 L CB 1.922 43.922 42.059 -0.098 0.000 1.317 19 L HN 0.225 nan 8.230 nan 0.000 0.407 20 S N 1.835 117.395 115.700 -0.233 0.000 2.549 20 S HA 0.998 5.468 4.470 -0.000 0.000 0.280 20 S C -0.491 173.859 174.600 -0.416 0.000 1.109 20 S CA -0.236 57.823 58.200 -0.235 0.000 0.905 20 S CB 2.022 65.138 63.200 -0.140 0.000 1.081 20 S HN 1.044 nan 8.310 nan 0.000 0.477 21 G N 0.942 109.531 108.800 -0.351 0.000 2.441 21 G HA2 0.574 4.534 3.960 -0.000 0.000 0.294 21 G HA3 0.574 4.534 3.960 -0.000 0.000 0.294 21 G C -2.376 172.550 174.900 0.044 0.000 1.393 21 G CA -0.798 44.071 45.100 -0.386 0.000 0.796 21 G HN 0.569 nan 8.290 nan 0.000 0.494 22 E N -0.963 119.397 120.200 0.267 0.000 2.238 22 E HA 0.563 4.913 4.350 -0.000 0.000 0.267 22 E C -1.144 175.696 176.600 0.400 0.000 0.887 22 E CA -0.929 55.648 56.400 0.295 0.000 0.769 22 E CB 3.165 32.972 29.700 0.178 0.000 1.187 22 E HN 0.224 nan 8.360 nan 0.000 0.416 23 V N 2.854 122.929 119.914 0.268 0.000 2.293 23 V HA 0.277 4.397 4.120 -0.000 0.000 0.275 23 V C -0.081 176.096 176.094 0.138 0.000 1.021 23 V CA -0.610 61.793 62.300 0.172 0.000 0.815 23 V CB 0.820 32.721 31.823 0.131 0.000 1.025 23 V HN 0.538 nan 8.190 nan 0.000 0.448 24 R N 3.924 124.494 120.500 0.117 0.000 2.265 24 R HA 0.675 5.015 4.340 -0.000 0.000 0.314 24 R C 0.536 176.889 176.300 0.088 0.000 1.053 24 R CA -0.177 55.981 56.100 0.097 0.000 0.931 24 R CB 1.114 31.466 30.300 0.086 0.000 1.024 24 R HN 0.785 nan 8.270 nan 0.000 0.457 25 A N 2.748 125.620 122.820 0.086 0.000 2.504 25 A HA 0.290 4.610 4.320 -0.000 0.000 0.242 25 A C 1.238 178.869 177.584 0.079 0.000 1.100 25 A CA 0.529 52.616 52.037 0.083 0.000 0.786 25 A CB -0.474 18.571 19.000 0.075 0.000 1.050 25 A HN 1.172 nan 8.150 nan 0.000 0.512 26 G N -0.742 108.106 108.800 0.080 0.000 2.212 26 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.267 26 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.267 26 G C 0.075 175.062 174.900 0.145 0.000 1.002 26 G CA 1.154 46.308 45.100 0.090 0.000 0.729 26 G HN 0.941 nan 8.290 nan 0.000 0.517 27 E N -1.260 119.032 120.200 0.152 0.000 2.336 27 E HA 0.650 5.000 4.350 -0.000 0.000 0.267 27 E C -0.340 176.322 176.600 0.103 0.000 0.906 27 E CA -1.060 55.507 56.400 0.277 0.000 0.781 27 E CB 1.613 31.441 29.700 0.214 0.000 1.261 27 E HN 0.172 nan 8.360 nan 0.000 0.436 28 I N 3.161 123.718 120.570 -0.021 0.000 2.354 28 I HA 0.277 4.447 4.170 -0.000 0.000 0.286 28 I C -0.619 175.432 176.117 -0.111 0.000 1.007 28 I CA -0.440 60.774 61.300 -0.144 0.000 1.167 28 I CB 0.919 38.722 38.000 -0.329 0.000 1.320 28 I HN 0.260 nan 8.210 nan 0.000 0.458 29 L N 7.106 128.284 121.223 -0.076 0.000 2.295 29 L HA 0.489 4.829 4.340 -0.000 0.000 0.285 29 L C -0.752 176.115 176.870 -0.005 0.000 1.035 29 L CA -0.423 54.331 54.840 -0.143 0.000 0.806 29 L CB 0.990 42.844 42.059 -0.342 0.000 1.214 29 L HN 0.598 nan 8.230 nan 0.000 0.426 30 H N 5.874 124.846 119.070 -0.163 0.000 2.511 30 H HA 0.333 4.889 4.556 -0.000 0.000 0.328 30 H C -0.679 174.598 175.328 -0.085 0.000 1.044 30 H CA -0.969 55.028 56.048 -0.086 0.000 1.212 30 H CB 1.753 31.515 29.762 0.000 0.000 1.428 30 H HN 0.457 nan 8.280 nan 0.000 0.483 31 L N 5.155 126.386 121.223 0.013 0.000 2.342 31 L HA 0.182 4.522 4.340 -0.000 0.000 0.285 31 L C -0.267 176.656 176.870 0.087 0.000 1.095 31 L CA -0.460 54.407 54.840 0.045 0.000 0.843 31 L CB 0.309 42.382 42.059 0.024 0.000 1.201 31 L HN 0.284 nan 8.230 nan 0.000 0.445 32 V N 2.698 122.690 119.914 0.130 0.000 2.472 32 V HA 0.930 5.050 4.120 -0.000 0.000 0.290 32 V C 0.563 176.708 176.094 0.084 0.000 1.037 32 V CA -0.303 62.078 62.300 0.136 0.000 0.908 32 V CB 1.489 33.416 31.823 0.173 0.000 0.985 32 V HN 0.969 nan 8.190 nan 0.000 0.454 33 G N 4.846 113.682 108.800 0.061 0.000 2.328 33 G HA2 0.420 4.380 3.960 -0.000 0.000 0.299 33 G HA3 0.420 4.380 3.960 -0.000 0.000 0.299 33 G C -3.519 171.329 174.900 -0.086 0.000 1.435 33 G CA -0.755 44.273 45.100 -0.120 0.000 0.865 33 G HN 0.524 nan 8.290 nan 0.000 0.601 34 P HA 0.246 nan 4.420 nan 0.000 0.286 34 P C -0.360 176.949 177.300 0.014 0.000 1.293 34 P CA -0.731 62.349 63.100 -0.033 0.000 0.770 34 P CB 0.471 32.108 31.700 -0.105 0.000 1.206 35 N N 0.143 118.867 118.700 0.041 0.000 2.470 35 N HA 0.298 5.038 4.740 -0.000 0.000 0.268 35 N C 1.228 176.748 175.510 0.016 0.000 1.136 35 N CA 1.116 54.186 53.050 0.033 0.000 0.961 35 N CB 0.440 38.950 38.487 0.039 0.000 1.067 35 N HN 0.755 nan 8.380 nan 0.000 0.468 36 G N 1.297 110.105 108.800 0.014 0.000 2.232 36 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.226 36 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.226 36 G C 0.789 175.691 174.900 0.003 0.000 0.996 36 G CA 0.193 45.298 45.100 0.009 0.000 0.626 36 G HN 0.729 nan 8.290 nan 0.000 0.509 37 A N 0.600 123.417 122.820 -0.005 0.000 2.292 37 A HA 0.462 4.782 4.320 -0.000 0.000 0.205 37 A C 2.795 180.386 177.584 0.010 0.000 1.243 37 A CA 2.088 54.118 52.037 -0.011 0.000 0.783 37 A CB -1.067 17.912 19.000 -0.035 0.000 0.760 37 A HN 2.589 nan 8.150 nan 0.000 0.498 38 G N -0.669 108.142 108.800 0.017 0.000 2.284 38 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.247 38 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.247 38 G C 1.156 176.082 174.900 0.042 0.000 1.012 38 G CA 0.905 46.022 45.100 0.028 0.000 0.618 38 G HN 0.553 nan 8.290 nan 0.000 0.521 39 K N 0.536 120.965 120.400 0.047 0.000 2.066 39 K HA -0.249 4.071 4.320 -0.000 0.000 0.221 39 K C 2.715 179.345 176.600 0.051 0.000 1.056 39 K CA 2.314 58.634 56.287 0.055 0.000 0.950 39 K CB -0.463 32.064 32.500 0.044 0.000 0.726 39 K HN 0.460 nan 8.250 nan 0.000 0.456 40 S N 0.044 115.770 115.700 0.045 0.000 2.355 40 S HA -0.122 4.348 4.470 -0.000 0.000 0.222 40 S C 2.059 176.692 174.600 0.055 0.000 1.031 40 S CA 1.773 60.006 58.200 0.056 0.000 0.993 40 S CB -0.392 62.837 63.200 0.049 0.000 0.859 40 S HN 0.368 nan 8.310 nan 0.000 0.453 41 T N 3.077 117.654 114.554 0.039 0.000 2.720 41 T HA -0.068 4.282 4.350 -0.000 0.000 0.268 41 T C 1.705 176.414 174.700 0.015 0.000 1.037 41 T CA 1.011 63.125 62.100 0.023 0.000 1.144 41 T CB -0.492 68.388 68.868 0.020 0.000 0.864 41 T HN 0.215 nan 8.240 nan 0.000 0.444 42 L N 0.536 121.781 121.223 0.036 0.000 1.955 42 L HA -0.106 4.234 4.340 -0.000 0.000 0.213 42 L C 2.465 179.345 176.870 0.015 0.000 1.072 42 L CA 1.607 56.476 54.840 0.050 0.000 0.755 42 L CB -0.477 41.646 42.059 0.107 0.000 0.888 42 L HN 0.283 nan 8.230 nan 0.000 0.432 43 L N -0.168 121.070 121.223 0.025 0.000 2.064 43 L HA -0.307 4.033 4.340 -0.000 0.000 0.216 43 L C 2.813 179.603 176.870 -0.134 0.000 1.077 43 L CA 1.486 56.328 54.840 0.004 0.000 0.766 43 L CB -0.825 41.299 42.059 0.107 0.000 0.890 43 L HN 0.430 nan 8.230 nan 0.000 0.435 44 A N -0.774 121.971 122.820 -0.126 0.000 1.940 44 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 44 A C 1.646 179.050 177.584 -0.301 0.000 1.176 44 A CA 1.065 52.924 52.037 -0.297 0.000 0.631 44 A CB -0.314 18.623 19.000 -0.105 0.000 0.814 44 A HN 0.200 nan 8.150 nan 0.000 0.446 51 S N -0.314 115.370 115.700 -0.026 0.000 2.638 51 S HA 1.062 5.532 4.470 -0.000 0.000 0.302 51 S C 0.367 174.962 174.600 -0.009 0.000 1.096 51 S CA -0.083 58.108 58.200 -0.015 0.000 0.953 51 S CB 1.632 64.829 63.200 -0.005 0.000 1.107 51 S HN 1.687 nan 8.310 nan 0.000 0.503 52 G N 0.812 109.610 108.800 -0.004 0.000 2.344 52 G HA2 0.226 4.186 3.960 -0.000 0.000 0.282 52 G HA3 0.226 4.186 3.960 -0.000 0.000 0.282 52 G C -2.040 172.861 174.900 0.001 0.000 1.281 52 G CA -1.023 44.076 45.100 -0.001 0.000 0.877 52 G HN 0.538 nan 8.290 nan 0.000 0.494 53 K N 0.820 121.220 120.400 0.000 0.000 2.402 53 K HA 0.504 4.824 4.320 -0.000 0.000 0.285 53 K C 0.459 177.058 176.600 -0.001 0.000 1.054 53 K CA 1.038 57.325 56.287 0.000 0.000 1.001 53 K CB 0.553 33.053 32.500 -0.001 0.000 0.946 53 K HN 1.581 nan 8.250 nan 0.000 0.473 54 G N 0.669 109.470 108.800 0.002 0.000 2.361 54 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.331 54 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.331 54 G C -1.559 173.347 174.900 0.010 0.000 1.324 54 G CA -0.867 44.234 45.100 0.002 0.000 0.984 54 G HN 0.382 nan 8.290 nan 0.000 0.586 55 S N -0.836 114.873 115.700 0.014 0.000 2.672 55 S HA 0.722 5.192 4.470 -0.000 0.000 0.291 55 S C -1.034 173.589 174.600 0.039 0.000 1.145 55 S CA -0.575 57.641 58.200 0.027 0.000 1.013 55 S CB 0.724 63.940 63.200 0.027 0.000 1.017 55 S HN 0.868 nan 8.310 nan 0.000 0.487 56 I N 4.237 124.837 120.570 0.050 0.000 2.418 56 I HA 0.447 4.617 4.170 -0.000 0.000 0.287 56 I C -0.133 176.050 176.117 0.110 0.000 1.008 56 I CA -0.153 61.187 61.300 0.066 0.000 1.104 56 I CB 1.957 39.977 38.000 0.033 0.000 1.264 56 I HN 0.572 nan 8.210 nan 0.000 0.438 57 Q N 4.848 124.734 119.800 0.143 0.000 2.322 57 Q HA 0.496 4.836 4.340 -0.000 0.000 0.265 57 Q C -1.436 174.744 176.000 0.299 0.000 0.985 57 Q CA -0.722 55.207 55.803 0.209 0.000 0.849 57 Q CB 2.753 31.583 28.738 0.153 0.000 1.274 57 Q HN 0.496 nan 8.270 nan 0.000 0.449 58 F N 2.038 122.109 119.950 0.201 0.000 2.375 58 F HA 0.495 5.022 4.527 -0.000 0.000 0.361 58 F C 0.082 176.103 175.800 0.370 0.000 1.117 58 F CA -0.998 57.086 58.000 0.140 0.000 1.037 58 F CB 0.720 39.558 39.000 -0.269 0.000 1.192 58 F HN 0.788 nan 8.300 nan 0.000 0.452 59 A N 4.407 127.193 122.820 -0.057 0.000 2.362 59 A HA 0.185 4.505 4.320 -0.000 0.000 0.290 59 A C 1.471 179.040 177.584 -0.025 0.000 1.441 59 A CA 1.536 53.490 52.037 -0.139 0.000 0.743 59 A CB -1.907 16.848 19.000 -0.409 0.000 1.125 59 A HN 2.602 nan 8.150 nan 0.000 0.378 60 G N -0.829 107.990 108.800 0.032 0.000 4.257 60 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.270 60 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.270 60 G C 0.199 175.124 174.900 0.042 0.000 1.717 60 G CA 0.582 45.685 45.100 0.005 0.000 1.170 60 G HN 1.725 nan 8.290 nan 0.000 0.642 61 Q N 2.362 122.151 119.800 -0.019 0.000 2.428 61 Q HA 0.425 4.765 4.340 -0.000 0.000 0.276 61 Q C -2.463 173.688 176.000 0.252 0.000 1.059 61 Q CA -0.766 55.026 55.803 -0.018 0.000 0.923 61 Q CB 0.375 28.907 28.738 -0.344 0.000 1.283 61 Q HN 0.366 nan 8.270 nan 0.000 0.447 62 P HA 0.052 nan 4.420 nan 0.000 0.282 62 P C 0.283 177.858 177.300 0.459 0.000 1.249 62 P CA -0.329 62.939 63.100 0.281 0.000 0.806 62 P CB 0.723 32.514 31.700 0.152 0.000 0.984 63 L N 1.479 122.917 121.223 0.357 0.000 2.011 63 L HA -0.334 4.006 4.340 -0.000 0.000 0.225 63 L C 1.905 178.954 176.870 0.297 0.000 1.084 63 L CA 2.006 56.995 54.840 0.249 0.000 0.791 63 L CB -0.736 41.331 42.059 0.014 0.000 0.898 63 L HN 0.459 nan 8.230 nan 0.000 0.440 64 E N -0.160 120.148 120.200 0.180 0.000 2.233 64 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 64 E C 1.958 178.648 176.600 0.150 0.000 1.004 64 E CA 1.417 57.895 56.400 0.130 0.000 0.819 64 E CB -0.391 29.360 29.700 0.085 0.000 0.738 64 E HN 0.583 nan 8.360 nan 0.000 0.478 65 A N -0.106 122.829 122.820 0.192 0.000 2.021 65 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 65 A C 0.243 177.896 177.584 0.115 0.000 1.163 65 A CA -0.051 52.049 52.037 0.105 0.000 0.676 65 A CB -0.388 18.628 19.000 0.028 0.000 0.818 65 A HN 0.205 nan 8.150 nan 0.000 0.453 66 W N 1.472 122.794 121.300 0.037 0.000 2.170 66 W HA 0.346 5.006 4.660 0.000 0.000 0.342 66 W C 0.998 177.541 176.519 0.041 0.000 1.294 66 W CA 0.646 58.020 57.345 0.048 0.000 1.246 66 W CB 0.443 29.959 29.460 0.093 0.000 1.156 66 W HN 0.269 nan 8.180 nan 0.000 0.572 67 S N 1.587 117.457 115.700 0.284 0.000 2.578 67 S HA 0.630 5.100 4.470 -0.000 0.000 0.283 67 S C 0.879 175.610 174.600 0.218 0.000 1.195 67 S CA -0.399 57.911 58.200 0.183 0.000 1.050 67 S CB 1.696 64.964 63.200 0.112 0.000 1.012 67 S HN 0.708 nan 8.310 nan 0.000 0.511 68 A N 3.430 126.337 122.820 0.145 0.000 1.869 68 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 68 A C 2.275 179.943 177.584 0.139 0.000 1.203 68 A CA 2.655 54.765 52.037 0.122 0.000 0.638 68 A CB -2.225 16.823 19.000 0.080 0.000 0.831 68 A HN 0.948 nan 8.150 nan 0.000 0.450 69 T N 0.162 114.787 114.554 0.118 0.000 2.592 69 T HA -0.258 4.092 4.350 -0.000 0.000 0.267 69 T C 1.900 176.682 174.700 0.137 0.000 1.060 69 T CA 2.157 64.320 62.100 0.106 0.000 1.167 69 T CB -0.389 68.525 68.868 0.077 0.000 0.863 69 T HN 0.635 nan 8.240 nan 0.000 0.431 70 K N 0.428 120.952 120.400 0.207 0.000 2.057 70 K HA -0.006 4.314 4.320 -0.000 0.000 0.207 70 K C 2.249 179.166 176.600 0.529 0.000 1.049 70 K CA 0.853 57.341 56.287 0.334 0.000 0.931 70 K CB -0.462 32.247 32.500 0.349 0.000 0.714 70 K HN 0.099 nan 8.250 nan 0.000 0.440 71 L N 1.499 123.027 121.223 0.509 0.000 2.043 71 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 71 L C 2.178 179.159 176.870 0.184 0.000 1.075 71 L CA 1.880 56.907 54.840 0.311 0.000 0.752 71 L CB -0.728 41.411 42.059 0.134 0.000 0.891 71 L HN 0.181 nan 8.230 nan 0.000 0.432 72 A N -1.446 121.468 122.820 0.158 0.000 2.172 72 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 72 A C 2.139 179.802 177.584 0.131 0.000 1.154 72 A CA 1.466 53.591 52.037 0.147 0.000 0.701 72 A CB -0.636 18.468 19.000 0.173 0.000 0.789 72 A HN 0.530 nan 8.150 nan 0.000 0.465 73 L N -2.193 119.030 121.223 0.001 0.000 2.416 73 L HA 0.081 4.421 4.340 -0.000 0.000 0.216 73 L C 1.992 178.744 176.870 -0.198 0.000 1.098 73 L CA 0.404 55.089 54.840 -0.258 0.000 0.840 73 L CB -0.261 41.558 42.059 -0.400 0.000 0.981 73 L HN 0.442 nan 8.230 nan 0.000 0.462 74 H N -0.241 118.930 119.070 0.169 0.000 2.595 74 H HA 0.235 4.790 4.556 -0.000 0.000 0.265 74 H C 0.407 175.878 175.328 0.240 0.000 0.953 74 H CA 0.141 56.333 56.048 0.238 0.000 1.197 74 H CB 0.799 30.771 29.762 0.350 0.000 1.438 74 H HN 0.105 nan 8.280 nan 0.000 0.531 75 R N 1.070 121.682 120.500 0.186 0.000 2.680 75 R HA 0.614 4.954 4.340 -0.000 0.000 0.269 75 R C -1.973 174.341 176.300 0.023 0.000 1.026 75 R CA -0.690 55.430 56.100 0.034 0.000 0.889 75 R CB 1.216 31.362 30.300 -0.256 0.000 1.241 75 R HN -0.012 nan 8.270 nan 0.000 0.463 76 A N 2.868 125.697 122.820 0.015 0.000 2.365 76 A HA 0.667 4.987 4.320 -0.000 0.000 0.318 76 A C -1.946 175.674 177.584 0.061 0.000 1.091 76 A CA -0.747 51.309 52.037 0.032 0.000 0.763 76 A CB 1.272 20.273 19.000 0.001 0.000 1.248 76 A HN 0.729 nan 8.150 nan 0.000 0.442 77 Y N 1.542 121.793 120.300 -0.082 0.000 2.446 77 Y HA 0.662 5.212 4.550 -0.000 0.000 0.345 77 Y C -1.405 174.444 175.900 -0.086 0.000 0.984 77 Y CA -1.166 56.880 58.100 -0.090 0.000 1.058 77 Y CB 1.755 40.164 38.460 -0.084 0.000 1.220 77 Y HN 0.633 nan 8.280 nan 0.000 0.455 78 L N 6.496 127.264 121.223 -0.759 0.000 2.388 78 L HA 0.422 4.762 4.340 -0.000 0.000 0.267 78 L C -0.516 175.781 176.870 -0.955 0.000 0.995 78 L CA -0.379 54.036 54.840 -0.708 0.000 0.864 78 L CB 1.222 43.047 42.059 -0.390 0.000 1.216 78 L HN 0.741 nan 8.230 nan 0.000 0.430 79 S N 2.177 117.321 115.700 -0.926 0.000 2.580 79 S HA 0.037 4.507 4.470 -0.000 0.000 0.266 79 S C 0.950 175.385 174.600 -0.274 0.000 1.354 79 S CA -0.071 57.812 58.200 -0.528 0.000 1.008 79 S CB 0.638 63.709 63.200 -0.216 0.000 0.898 79 S HN 0.785 nan 8.310 nan 0.000 0.555 80 Q N -0.008 119.711 119.800 -0.135 0.000 2.135 80 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 80 Q C 0.413 176.361 176.000 -0.087 0.000 0.981 80 Q CA 1.352 57.098 55.803 -0.095 0.000 0.856 80 Q CB 0.096 28.812 28.738 -0.037 0.000 0.902 80 Q HN 0.747 nan 8.270 nan 0.000 0.425 81 Q N -0.328 119.437 119.800 -0.059 0.000 2.438 81 Q HA 0.229 4.569 4.340 -0.000 0.000 0.272 81 Q C -2.047 173.970 176.000 0.028 0.000 0.994 81 Q CA -0.299 55.495 55.803 -0.015 0.000 0.887 81 Q CB 1.878 30.623 28.738 0.012 0.000 1.432 81 Q HN 0.243 nan 8.270 nan 0.000 0.392 82 Q N 1.389 121.248 119.800 0.099 0.000 2.289 82 Q HA 0.428 4.768 4.340 -0.000 0.000 0.270 82 Q C -1.246 174.929 176.000 0.293 0.000 1.038 82 Q CA -0.442 55.460 55.803 0.165 0.000 0.812 82 Q CB 2.203 31.033 28.738 0.153 0.000 1.300 82 Q HN 0.691 nan 8.270 nan 0.000 0.427 83 T N 5.693 120.352 114.554 0.175 0.000 2.784 83 T HA 0.154 4.504 4.350 -0.000 0.000 0.291 83 T C -2.232 172.487 174.700 0.032 0.000 0.942 83 T CA -0.626 61.530 62.100 0.093 0.000 1.161 83 T CB 0.169 69.063 68.868 0.043 0.000 0.885 83 T HN 0.350 nan 8.240 nan 0.000 0.534 84 P HA 0.087 nan 4.420 nan 0.000 0.262 84 P C -2.570 174.505 177.300 -0.374 0.000 1.182 84 P CA -1.204 61.436 63.100 -0.767 0.000 0.761 84 P CB -0.212 30.524 31.700 -1.606 0.000 0.795 85 P HA 0.021 nan 4.420 nan 0.000 0.266 85 P C 0.054 177.210 177.300 -0.240 0.000 1.215 85 P CA -0.068 62.922 63.100 -0.183 0.000 0.763 85 P CB -0.094 31.529 31.700 -0.129 0.000 0.806 86 F N 1.535 121.406 119.950 -0.131 0.000 2.563 86 F HA 0.399 4.926 4.527 -0.000 0.000 0.363 86 F C 0.725 176.472 175.800 -0.089 0.000 1.123 86 F CA -0.764 57.164 58.000 -0.121 0.000 1.307 86 F CB -0.498 38.449 39.000 -0.088 0.000 1.115 86 F HN 0.646 nan 8.300 nan 0.000 0.592 87 A N 2.424 125.237 122.820 -0.012 0.000 2.018 87 A HA 0.047 4.367 4.320 -0.000 0.000 0.263 87 A C 0.032 177.507 177.584 -0.181 0.000 1.361 87 A CA 1.001 53.000 52.037 -0.063 0.000 0.737 87 A CB -2.263 16.767 19.000 0.051 0.000 1.189 87 A HN 1.283 nan 8.150 nan 0.000 0.304 88 T N 3.698 118.162 114.554 -0.151 0.000 3.705 88 T HA 0.508 4.858 4.350 -0.000 0.000 0.342 88 T C -3.028 171.599 174.700 -0.122 0.000 1.043 88 T CA -0.280 61.738 62.100 -0.136 0.000 1.071 88 T CB 2.616 71.406 68.868 -0.130 0.000 1.124 88 T HN 0.450 nan 8.240 nan 0.000 0.467 89 P HA 0.160 nan 4.420 nan 0.000 0.271 89 P C 1.231 178.439 177.300 -0.154 0.000 1.226 89 P CA -0.147 62.871 63.100 -0.136 0.000 0.765 89 P CB 1.082 32.689 31.700 -0.154 0.000 0.835 90 V N 4.541 124.470 119.914 0.025 0.000 2.277 90 V HA -0.256 3.864 4.120 -0.000 0.000 0.255 90 V C 2.316 178.514 176.094 0.172 0.000 1.074 90 V CA 2.641 65.019 62.300 0.130 0.000 1.058 90 V CB -1.462 30.461 31.823 0.166 0.000 0.656 90 V HN 0.758 nan 8.190 nan 0.000 0.449 91 W N 0.284 121.679 121.300 0.158 0.000 2.374 91 W HA -0.238 4.422 4.660 -0.000 0.000 0.288 91 W C 2.223 178.857 176.519 0.191 0.000 1.218 91 W CA 1.561 58.992 57.345 0.144 0.000 1.245 91 W CB -1.135 28.384 29.460 0.098 0.000 1.126 91 W HN 0.434 nan 8.180 nan 0.000 0.545 92 H N -0.176 118.294 119.070 -1.001 0.000 2.363 92 H HA -0.153 4.403 4.556 -0.000 0.000 0.301 92 H C 2.126 177.279 175.328 -0.292 0.000 1.074 92 H CA 2.181 57.673 56.048 -0.926 0.000 1.354 92 H CB -1.271 27.818 29.762 -1.123 0.000 1.397 92 H HN 0.088 nan 8.280 nan 0.000 0.516 93 Y N 0.889 121.029 120.300 -0.266 0.000 2.069 93 Y HA -0.293 4.257 4.550 0.000 0.000 0.278 93 Y C 2.313 178.223 175.900 0.016 0.000 1.175 93 Y CA 2.231 60.258 58.100 -0.122 0.000 1.134 93 Y CB -0.653 37.840 38.460 0.056 0.000 0.965 93 Y HN 0.213 nan 8.280 nan 0.000 0.498 94 L N -1.281 120.015 121.223 0.120 0.000 1.994 94 L HA -0.272 4.068 4.340 -0.000 0.000 0.208 94 L C 2.363 179.235 176.870 0.004 0.000 1.071 94 L CA 1.914 56.801 54.840 0.078 0.000 0.745 94 L CB -1.325 40.817 42.059 0.139 0.000 0.892 94 L HN 0.192 nan 8.230 nan 0.000 0.431 95 T N 0.814 115.381 114.554 0.023 0.000 2.597 95 T HA -0.252 4.098 4.350 -0.000 0.000 0.267 95 T C 1.980 176.607 174.700 -0.122 0.000 1.053 95 T CA 1.643 63.755 62.100 0.019 0.000 1.165 95 T CB -0.532 68.424 68.868 0.146 0.000 0.863 95 T HN 0.197 nan 8.240 nan 0.000 0.427 96 L N 0.314 121.356 121.223 -0.302 0.000 2.211 96 L HA -0.221 4.119 4.340 -0.000 0.000 0.216 96 L C 2.576 179.179 176.870 -0.444 0.000 1.092 96 L CA 1.395 55.981 54.840 -0.423 0.000 0.767 96 L CB -0.681 40.997 42.059 -0.634 0.000 0.894 96 L HN 0.471 nan 8.230 nan 0.000 0.437 97 H N -0.637 118.234 119.070 -0.333 0.000 2.535 97 H HA 0.088 4.644 4.556 -0.000 0.000 0.273 97 H C 0.677 175.773 175.328 -0.386 0.000 0.983 97 H CA 0.265 56.102 56.048 -0.351 0.000 1.238 97 H CB 0.178 29.729 29.762 -0.352 0.000 1.412 97 H HN 0.492 nan 8.280 nan 0.000 0.562 98 Q N 0.889 120.585 119.800 -0.174 0.000 2.304 98 Q HA 0.022 4.362 4.340 -0.000 0.000 0.260 98 Q C 0.517 176.406 176.000 -0.185 0.000 0.965 98 Q CA -0.218 55.484 55.803 -0.169 0.000 0.898 98 Q CB 0.974 29.683 28.738 -0.048 0.000 1.196 98 Q HN 0.427 nan 8.270 nan 0.000 0.402 99 H N 0.898 119.968 119.070 0.001 0.000 2.548 99 H HA -0.004 4.552 4.556 -0.000 0.000 0.268 99 H C -0.230 175.100 175.328 0.003 0.000 0.975 99 H CA 0.731 56.777 56.048 -0.003 0.000 1.195 99 H CB 0.474 30.232 29.762 -0.005 0.000 1.397 99 H HN 0.570 nan 8.280 nan 0.000 0.572 100 D N 0.469 120.926 120.400 0.095 0.000 2.378 100 D HA 0.105 4.745 4.640 -0.000 0.000 0.265 100 D C 0.850 177.178 176.300 0.046 0.000 1.229 100 D CA -0.430 53.609 54.000 0.066 0.000 0.914 100 D CB 0.540 41.377 40.800 0.061 0.000 1.140 100 D HN -0.269 nan 8.370 nan 0.000 0.516 101 K N 0.804 121.231 120.400 0.045 0.000 2.293 101 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 101 K C 1.505 178.136 176.600 0.052 0.000 1.045 101 K CA 0.961 57.278 56.287 0.052 0.000 0.933 101 K CB -0.642 31.895 32.500 0.062 0.000 0.736 101 K HN 0.423 nan 8.250 nan 0.000 0.463 102 T N 1.713 116.293 114.554 0.043 0.000 2.580 102 T HA -0.161 4.189 4.350 -0.000 0.000 0.265 102 T C 1.072 175.792 174.700 0.033 0.000 1.063 102 T CA 1.103 63.224 62.100 0.036 0.000 1.170 102 T CB -0.193 68.693 68.868 0.030 0.000 0.863 102 T HN 0.267 nan 8.240 nan 0.000 0.418 103 R N 2.360 122.880 120.500 0.032 0.000 4.330 103 R HA 0.003 4.343 4.340 -0.000 0.000 0.161 103 R C 1.702 178.021 176.300 0.032 0.000 1.942 103 R CA 0.147 56.264 56.100 0.029 0.000 1.438 103 R CB -0.865 29.452 30.300 0.028 0.000 1.348 103 R HN 0.366 nan 8.270 nan 0.000 0.793 104 T N 0.110 114.684 114.554 0.033 0.000 2.746 104 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 104 T C 1.622 176.340 174.700 0.030 0.000 1.039 104 T CA 1.408 63.530 62.100 0.037 0.000 1.142 104 T CB 0.182 69.066 68.868 0.026 0.000 0.866 104 T HN 0.351 nan 8.240 nan 0.000 0.444 105 E N 0.690 120.902 120.200 0.020 0.000 2.077 105 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 105 E C 2.091 178.703 176.600 0.019 0.000 0.989 105 E CA 0.809 57.219 56.400 0.016 0.000 0.800 105 E CB -0.663 29.044 29.700 0.011 0.000 0.746 105 E HN 0.521 nan 8.360 nan 0.000 0.452 106 L N 0.112 121.347 121.223 0.020 0.000 2.079 106 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 106 L C 2.397 179.281 176.870 0.022 0.000 1.081 106 L CA 1.144 55.995 54.840 0.019 0.000 0.752 106 L CB -0.234 41.836 42.059 0.018 0.000 0.896 106 L HN 0.304 nan 8.230 nan 0.000 0.433 107 L N -0.215 121.028 121.223 0.033 0.000 1.989 107 L HA -0.305 4.035 4.340 -0.000 0.000 0.211 107 L C 2.335 179.232 176.870 0.045 0.000 1.071 107 L CA 1.783 56.650 54.840 0.046 0.000 0.749 107 L CB -0.522 41.581 42.059 0.074 0.000 0.890 107 L HN 0.391 nan 8.230 nan 0.000 0.431 108 N N 0.250 118.975 118.700 0.041 0.000 2.137 108 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 108 N C 1.369 176.894 175.510 0.025 0.000 1.017 108 N CA 1.823 54.893 53.050 0.034 0.000 0.859 108 N CB -0.370 38.131 38.487 0.022 0.000 1.002 108 N HN 0.529 nan 8.380 nan 0.000 0.428 109 D N 0.658 121.070 120.400 0.019 0.000 2.077 109 D HA -0.080 4.560 4.640 -0.000 0.000 0.196 109 D C 2.183 178.489 176.300 0.010 0.000 0.986 109 D CA 0.734 54.741 54.000 0.013 0.000 0.829 109 D CB -0.378 40.428 40.800 0.010 0.000 0.983 109 D HN 0.015 nan 8.370 nan 0.000 0.453 110 V N 1.973 121.892 119.914 0.009 0.000 2.287 110 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 110 V C 2.649 178.746 176.094 0.005 0.000 1.053 110 V CA 1.903 64.203 62.300 0.000 0.000 1.027 110 V CB -0.921 30.898 31.823 -0.007 0.000 0.646 110 V HN 0.176 nan 8.190 nan 0.000 0.447 111 A N 0.502 123.335 122.820 0.021 0.000 1.940 111 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 111 A C 2.398 179.995 177.584 0.023 0.000 1.176 111 A CA 2.113 54.169 52.037 0.032 0.000 0.631 111 A CB -1.219 17.816 19.000 0.058 0.000 0.814 111 A HN 0.542 nan 8.150 nan 0.000 0.446 112 G N -0.562 108.249 108.800 0.019 0.000 2.434 112 G HA2 0.010 3.970 3.960 -0.000 0.000 0.214 112 G HA3 0.010 3.970 3.960 -0.000 0.000 0.214 112 G C 1.820 176.724 174.900 0.006 0.000 1.202 112 G CA 1.540 46.649 45.100 0.014 0.000 0.788 112 G HN 0.887 nan 8.290 nan 0.000 0.539 113 A N 0.385 123.206 122.820 0.001 0.000 1.971 113 A HA -0.042 4.278 4.320 -0.000 0.000 0.222 113 A C 2.056 179.633 177.584 -0.011 0.000 1.182 113 A CA 1.406 53.439 52.037 -0.006 0.000 0.649 113 A CB -0.420 18.574 19.000 -0.010 0.000 0.818 113 A HN 0.379 nan 8.150 nan 0.000 0.458 114 L N -1.117 120.098 121.223 -0.013 0.000 2.912 114 L HA 0.387 4.727 4.340 -0.000 0.000 0.240 114 L C 0.959 177.824 176.870 -0.008 0.000 1.262 114 L CA 0.035 54.864 54.840 -0.020 0.000 1.058 114 L CB -0.332 41.707 42.059 -0.033 0.000 1.383 114 L HN 0.512 nan 8.230 nan 0.000 0.512 115 A N 0.854 123.674 122.820 -0.000 0.000 2.362 115 A HA -0.197 4.123 4.320 -0.000 0.000 0.290 115 A C 0.617 178.211 177.584 0.016 0.000 1.441 115 A CA 0.969 53.010 52.037 0.007 0.000 0.743 115 A CB -1.686 17.315 19.000 0.003 0.000 1.125 115 A HN 0.555 nan 8.150 nan 0.000 0.378 116 L N -1.026 120.212 121.223 0.025 0.000 3.386 116 L HA 0.141 4.481 4.340 -0.000 0.000 0.307 116 L C 1.491 178.392 176.870 0.052 0.000 1.235 116 L CA 0.382 55.247 54.840 0.042 0.000 1.056 116 L CB 0.280 42.368 42.059 0.050 0.000 1.453 116 L HN 0.600 nan 8.230 nan 0.000 0.615 117 D N 0.200 120.624 120.400 0.040 0.000 2.178 117 D HA -0.254 4.386 4.640 -0.000 0.000 0.201 117 D C 1.398 177.723 176.300 0.041 0.000 0.980 117 D CA 1.625 55.649 54.000 0.040 0.000 0.842 117 D CB -0.216 40.599 40.800 0.026 0.000 0.948 117 D HN 0.445 nan 8.370 nan 0.000 0.472 118 D N -0.188 120.233 120.400 0.036 0.000 2.349 118 D HA -0.073 4.567 4.640 -0.000 0.000 0.215 118 D C 1.291 177.619 176.300 0.047 0.000 1.016 118 D CA 0.265 54.286 54.000 0.035 0.000 0.870 118 D CB 0.038 40.853 40.800 0.025 0.000 0.917 118 D HN 0.041 nan 8.370 nan 0.000 0.524 119 K N 0.439 120.874 120.400 0.059 0.000 2.356 119 K HA 0.213 4.533 4.320 -0.000 0.000 0.195 119 K C 1.265 177.930 176.600 0.108 0.000 1.037 119 K CA -0.197 56.133 56.287 0.073 0.000 1.014 119 K CB 0.562 33.103 32.500 0.068 0.000 0.815 119 K HN 0.259 nan 8.250 nan 0.000 0.507 120 L N 0.183 121.483 121.223 0.128 0.000 2.483 120 L HA -0.048 4.292 4.340 -0.000 0.000 0.277 120 L C 1.606 178.620 176.870 0.239 0.000 1.248 120 L CA 1.036 56.001 54.840 0.208 0.000 0.825 120 L CB -0.237 41.938 42.059 0.193 0.000 1.096 120 L HN 0.510 nan 8.230 nan 0.000 0.512 121 G N 0.572 109.644 108.800 0.453 0.000 2.270 121 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.268 121 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.268 121 G C 0.513 175.562 174.900 0.248 0.000 0.982 121 G CA 0.621 45.991 45.100 0.449 0.000 0.628 121 G HN 0.648 nan 8.290 nan 0.000 0.544 122 R N 1.256 121.855 120.500 0.165 0.000 2.368 122 R HA 0.512 4.852 4.340 -0.000 0.000 0.302 122 R C 0.945 177.275 176.300 0.049 0.000 1.002 122 R CA 0.234 56.386 56.100 0.088 0.000 0.929 122 R CB 0.599 30.936 30.300 0.061 0.000 1.073 122 R HN 0.434 nan 8.270 nan 0.000 0.464 123 S N 2.301 118.008 115.700 0.012 0.000 2.525 123 S HA -0.061 4.409 4.470 -0.000 0.000 0.285 123 S C 1.501 176.038 174.600 -0.105 0.000 1.283 123 S CA -0.004 58.169 58.200 -0.045 0.000 1.072 123 S CB 1.243 64.418 63.200 -0.042 0.000 0.867 123 S HN 0.805 nan 8.310 nan 0.000 0.492 124 T N 0.445 114.891 114.554 -0.180 0.000 2.699 124 T HA -0.297 4.053 4.350 -0.000 0.000 0.268 124 T C 1.365 175.795 174.700 -0.450 0.000 1.036 124 T CA 1.816 63.703 62.100 -0.355 0.000 1.147 124 T CB -1.001 67.512 68.868 -0.592 0.000 0.862 124 T HN 0.794 nan 8.240 nan 0.000 0.446 125 N N 0.699 119.197 118.700 -0.337 0.000 2.609 125 N HA -0.072 4.668 4.740 -0.000 0.000 0.190 125 N C 1.523 176.921 175.510 -0.187 0.000 1.157 125 N CA 0.201 53.086 53.050 -0.276 0.000 0.918 125 N CB -0.061 38.346 38.487 -0.134 0.000 0.978 125 N HN 0.570 nan 8.380 nan 0.000 0.448 126 Q N 0.523 120.230 119.800 -0.154 0.000 2.141 126 Q HA 0.252 4.592 4.340 -0.000 0.000 0.248 126 Q C -0.867 175.091 176.000 -0.070 0.000 0.834 126 Q CA -0.288 55.461 55.803 -0.090 0.000 1.096 126 Q CB 0.495 29.202 28.738 -0.051 0.000 1.189 126 Q HN 0.301 nan 8.270 nan 0.000 0.471 127 L N 0.155 121.321 121.223 -0.096 0.000 2.365 127 L HA 0.522 4.862 4.340 -0.000 0.000 0.267 127 L C 0.677 177.537 176.870 -0.016 0.000 1.033 127 L CA -0.824 53.998 54.840 -0.030 0.000 0.802 127 L CB 1.534 43.605 42.059 0.019 0.000 1.267 127 L HN 0.116 nan 8.230 nan 0.000 0.457 128 S N -0.404 115.308 115.700 0.020 0.000 2.671 128 S HA 0.329 4.799 4.470 -0.000 0.000 0.272 128 S C 1.001 175.637 174.600 0.059 0.000 1.174 128 S CA -0.136 58.078 58.200 0.023 0.000 1.004 128 S CB 1.037 64.248 63.200 0.019 0.000 1.077 128 S HN 0.745 nan 8.310 nan 0.000 0.553 129 G N 0.522 109.351 108.800 0.048 0.000 2.524 129 G HA2 0.036 3.996 3.960 -0.000 0.000 0.215 129 G HA3 0.036 3.996 3.960 -0.000 0.000 0.215 129 G C 1.475 176.415 174.900 0.067 0.000 1.239 129 G CA 0.590 45.731 45.100 0.068 0.000 0.798 129 G HN 1.049 nan 8.290 nan 0.000 0.557 130 G N 0.298 109.113 108.800 0.026 0.000 2.475 130 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.220 130 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.220 130 G C 1.625 176.533 174.900 0.014 0.000 1.125 130 G CA 1.328 46.428 45.100 0.001 0.000 0.755 130 G HN 0.545 nan 8.290 nan 0.000 0.565 131 E N -0.821 119.409 120.200 0.051 0.000 2.017 131 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 131 E C 2.007 178.685 176.600 0.131 0.000 0.997 131 E CA 0.743 57.186 56.400 0.072 0.000 0.804 131 E CB -0.358 29.387 29.700 0.075 0.000 0.757 131 E HN 0.639 nan 8.360 nan 0.000 0.448 132 W N 1.661 122.913 121.300 -0.080 0.000 2.318 132 W HA -0.353 4.307 4.660 -0.000 0.000 0.313 132 W C 2.328 178.783 176.519 -0.106 0.000 1.221 132 W CA 1.527 58.805 57.345 -0.112 0.000 1.266 132 W CB -0.012 29.380 29.460 -0.113 0.000 1.150 132 W HN 0.171 nan 8.180 nan 0.000 0.496 133 Q N 0.754 120.452 119.800 -0.171 0.000 2.014 133 Q HA -0.248 4.092 4.340 -0.000 0.000 0.207 133 Q C 2.343 178.163 176.000 -0.301 0.000 0.993 133 Q CA 2.631 58.235 55.803 -0.332 0.000 0.850 133 Q CB -0.696 27.930 28.738 -0.187 0.000 0.916 133 Q HN 0.265 nan 8.270 nan 0.000 0.417 134 R N -0.713 119.687 120.500 -0.166 0.000 2.091 134 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 134 R C 2.306 178.524 176.300 -0.137 0.000 1.136 134 R CA 1.537 57.559 56.100 -0.129 0.000 0.959 134 R CB -0.755 29.507 30.300 -0.065 0.000 0.856 134 R HN 0.194 nan 8.270 nan 0.000 0.437 135 V N 1.376 121.218 119.914 -0.121 0.000 2.392 135 V HA -0.262 3.858 4.120 -0.000 0.000 0.249 135 V C 2.421 178.399 176.094 -0.194 0.000 1.059 135 V CA 1.799 64.056 62.300 -0.071 0.000 1.051 135 V CB -0.513 31.361 31.823 0.086 0.000 0.658 135 V HN 0.321 nan 8.190 nan 0.000 0.455 136 R N -0.409 119.779 120.500 -0.520 0.000 2.062 136 R HA -0.048 4.292 4.340 -0.000 0.000 0.231 136 R C 2.331 178.428 176.300 -0.337 0.000 1.136 136 R CA 1.360 57.149 56.100 -0.518 0.000 0.948 136 R CB -0.491 29.329 30.300 -0.800 0.000 0.845 136 R HN 0.387 nan 8.270 nan 0.000 0.430 137 L N 0.550 121.591 121.223 -0.303 0.000 1.990 137 L HA -0.244 4.096 4.340 -0.000 0.000 0.213 137 L C 2.768 179.521 176.870 -0.194 0.000 1.072 137 L CA 1.520 56.221 54.840 -0.233 0.000 0.755 137 L CB -0.811 41.132 42.059 -0.194 0.000 0.889 137 L HN 0.267 nan 8.230 nan 0.000 0.432 138 A N 0.251 122.980 122.820 -0.152 0.000 1.869 138 A HA -0.303 4.016 4.320 -0.000 0.000 0.218 138 A C 2.567 180.062 177.584 -0.148 0.000 1.203 138 A CA 2.435 54.409 52.037 -0.105 0.000 0.638 138 A CB -1.130 17.843 19.000 -0.045 0.000 0.831 138 A HN 0.435 nan 8.150 nan 0.000 0.450 139 A N -1.169 121.534 122.820 -0.196 0.000 1.927 139 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 139 A C 2.356 179.605 177.584 -0.560 0.000 1.185 139 A CA 2.135 53.918 52.037 -0.423 0.000 0.639 139 A CB -1.123 17.462 19.000 -0.690 0.000 0.820 139 A HN 0.651 nan 8.150 nan 0.000 0.451 140 V N -0.677 118.964 119.914 -0.455 0.000 2.358 140 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 140 V C 2.553 178.533 176.094 -0.191 0.000 1.047 140 V CA 1.961 64.063 62.300 -0.331 0.000 1.035 140 V CB -0.248 31.415 31.823 -0.267 0.000 0.658 140 V HN 0.371 nan 8.190 nan 0.000 0.452 141 V N -0.105 119.714 119.914 -0.157 0.000 2.233 141 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 141 V C 2.435 178.484 176.094 -0.075 0.000 1.050 141 V CA 1.862 64.105 62.300 -0.095 0.000 1.010 141 V CB -0.655 31.120 31.823 -0.081 0.000 0.637 141 V HN 0.395 nan 8.190 nan 0.000 0.444 142 L N 0.140 121.312 121.223 -0.084 0.000 2.137 142 L HA -0.283 4.057 4.340 -0.000 0.000 0.213 142 L C 2.535 179.367 176.870 -0.063 0.000 1.085 142 L CA 2.382 57.187 54.840 -0.057 0.000 0.760 142 L CB -1.498 40.530 42.059 -0.051 0.000 0.893 142 L HN 0.601 nan 8.230 nan 0.000 0.434 143 Q N -0.357 119.384 119.800 -0.098 0.000 2.079 143 Q HA -0.178 4.162 4.340 -0.000 0.000 0.200 143 Q C 2.017 178.025 176.000 0.013 0.000 0.974 143 Q CA 1.566 57.300 55.803 -0.114 0.000 0.840 143 Q CB 0.102 28.775 28.738 -0.109 0.000 0.898 143 Q HN 0.511 nan 8.270 nan 0.000 0.430 144 I N 0.885 121.464 120.570 0.015 0.000 4.025 144 I HA 0.123 4.293 4.170 -0.000 0.000 0.336 144 I C -0.489 175.649 176.117 0.036 0.000 1.390 144 I CA -0.141 61.190 61.300 0.051 0.000 1.099 144 I CB 0.811 38.838 38.000 0.044 0.000 1.049 144 I HN -0.021 nan 8.210 nan 0.000 0.394 145 T N 3.377 117.943 114.554 0.019 0.000 2.867 145 T HA 0.040 4.390 4.350 -0.000 0.000 0.297 145 T C -1.686 173.030 174.700 0.028 0.000 0.989 145 T CA -0.677 61.433 62.100 0.016 0.000 1.159 145 T CB 0.774 69.646 68.868 0.007 0.000 0.928 145 T HN 0.075 nan 8.240 nan 0.000 0.538 146 P HA -0.096 nan 4.420 nan 0.000 0.221 146 P C 1.566 178.881 177.300 0.025 0.000 1.145 146 P CA 0.915 64.033 63.100 0.029 0.000 0.795 146 P CB 0.178 31.896 31.700 0.030 0.000 0.775 147 Q N -0.692 119.121 119.800 0.022 0.000 2.030 147 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 147 Q C 2.116 178.129 176.000 0.022 0.000 0.986 147 Q CA 1.970 57.785 55.803 0.020 0.000 0.843 147 Q CB -0.655 28.093 28.738 0.016 0.000 0.904 147 Q HN 0.218 nan 8.270 nan 0.000 0.420 148 A N 0.272 123.108 122.820 0.026 0.000 2.044 148 A HA 0.008 4.328 4.320 -0.000 0.000 0.213 148 A C 0.660 178.270 177.584 0.043 0.000 1.169 148 A CA 0.248 52.304 52.037 0.033 0.000 0.724 148 A CB 0.191 19.211 19.000 0.033 0.000 0.840 148 A HN 0.259 nan 8.150 nan 0.000 0.463 149 N N -0.514 118.213 118.700 0.045 0.000 2.483 149 N HA 0.424 5.164 4.740 -0.000 0.000 0.267 149 N C -2.550 172.969 175.510 0.015 0.000 0.998 149 N CA -1.996 51.079 53.050 0.043 0.000 0.918 149 N CB 1.835 40.377 38.487 0.092 0.000 1.215 149 N HN -0.202 nan 8.380 nan 0.000 0.500 150 P HA 0.023 nan 4.420 nan 0.000 0.219 150 P C 0.497 177.791 177.300 -0.011 0.000 1.150 150 P CA 0.789 63.890 63.100 0.001 0.000 0.814 150 P CB 0.291 31.992 31.700 0.002 0.000 0.787 151 A N -0.263 122.506 122.820 -0.084 0.000 2.238 151 A HA 0.250 4.570 4.320 -0.000 0.000 0.208 151 A C 1.419 178.929 177.584 -0.122 0.000 1.177 151 A CA 0.345 52.259 52.037 -0.205 0.000 0.804 151 A CB -1.275 17.351 19.000 -0.622 0.000 0.823 151 A HN 0.233 nan 8.150 nan 0.000 0.482 152 G N -0.736 108.051 108.800 -0.022 0.000 2.313 152 G HA2 0.345 4.305 3.960 -0.000 0.000 0.250 152 G HA3 0.345 4.305 3.960 -0.000 0.000 0.250 152 G C 0.294 175.263 174.900 0.114 0.000 1.281 152 G CA -0.077 45.056 45.100 0.055 0.000 0.917 152 G HN 0.545 nan 8.290 nan 0.000 0.501 153 Q N 0.701 120.613 119.800 0.187 0.000 2.330 153 Q HA 0.194 4.534 4.340 -0.000 0.000 0.254 153 Q C -0.217 175.909 176.000 0.211 0.000 0.777 153 Q CA -0.272 55.654 55.803 0.205 0.000 0.972 153 Q CB 0.888 29.772 28.738 0.243 0.000 1.236 153 Q HN 0.448 nan 8.270 nan 0.000 0.508 154 L N 1.002 122.362 121.223 0.229 0.000 2.410 154 L HA 0.511 4.851 4.340 -0.000 0.000 0.270 154 L C -1.871 175.018 176.870 0.032 0.000 0.983 154 L CA -0.582 54.331 54.840 0.121 0.000 0.822 154 L CB 2.157 44.270 42.059 0.090 0.000 1.285 154 L HN -0.003 nan 8.230 nan 0.000 0.409 155 L N 6.713 127.939 121.223 0.005 0.000 2.388 155 L HA 0.485 4.825 4.340 -0.000 0.000 0.267 155 L C -1.577 175.276 176.870 -0.028 0.000 0.995 155 L CA -0.465 54.366 54.840 -0.014 0.000 0.864 155 L CB 1.295 43.344 42.059 -0.017 0.000 1.216 155 L HN 0.669 nan 8.230 nan 0.000 0.430 156 L N 6.038 127.254 121.223 -0.012 0.000 2.265 156 L HA 0.468 4.808 4.340 -0.000 0.000 0.288 156 L C -0.537 176.340 176.870 0.011 0.000 1.058 156 L CA -0.316 54.535 54.840 0.019 0.000 0.809 156 L CB 1.305 43.411 42.059 0.078 0.000 1.179 156 L HN 0.482 nan 8.230 nan 0.000 0.429 157 L N 3.208 124.405 121.223 -0.043 0.000 2.372 157 L HA 0.405 4.745 4.340 -0.000 0.000 0.274 157 L C -0.785 176.022 176.870 -0.104 0.000 0.988 157 L CA -0.541 54.232 54.840 -0.112 0.000 0.833 157 L CB 2.112 44.095 42.059 -0.126 0.000 1.236 157 L HN 0.450 nan 8.230 nan 0.000 0.410 158 D N 4.502 124.820 120.400 -0.136 0.000 2.443 158 D HA 0.151 4.791 4.640 -0.000 0.000 0.221 158 D C -0.069 176.155 176.300 -0.126 0.000 1.097 158 D CA 0.059 54.004 54.000 -0.093 0.000 0.865 158 D CB 0.531 41.302 40.800 -0.048 0.000 1.034 158 D HN 0.543 nan 8.370 nan 0.000 0.511 159 E N 1.722 121.849 120.200 -0.122 0.000 2.442 159 E HA -0.158 4.192 4.350 -0.000 0.000 0.177 159 E C -2.241 174.241 176.600 -0.197 0.000 1.505 159 E CA -0.176 56.137 56.400 -0.145 0.000 0.662 159 E CB -0.450 29.189 29.700 -0.101 0.000 1.117 159 E HN 0.401 nan 8.360 nan 0.000 0.375 163 S N -0.208 115.440 115.700 -0.087 0.000 2.596 163 S HA -0.195 4.275 4.470 -0.000 0.000 0.260 163 S C 0.076 174.639 174.600 -0.062 0.000 1.282 163 S CA 0.847 59.013 58.200 -0.058 0.000 1.357 163 S CB -1.480 61.695 63.200 -0.042 0.000 1.674 163 S HN 0.525 nan 8.310 nan 0.000 0.641 164 L N 2.801 123.969 121.223 -0.091 0.000 2.418 164 L HA 0.494 4.834 4.340 -0.000 0.000 0.265 164 L C 0.612 177.445 176.870 -0.062 0.000 1.143 164 L CA -0.651 54.139 54.840 -0.083 0.000 0.809 164 L CB 0.305 42.294 42.059 -0.116 0.000 1.124 164 L HN 0.270 nan 8.230 nan 0.000 0.456 165 D N 0.380 120.755 120.400 -0.042 0.000 2.387 165 D HA 0.239 4.879 4.640 -0.000 0.000 0.255 165 D C 0.967 177.255 176.300 -0.021 0.000 1.081 165 D CA -0.815 53.170 54.000 -0.025 0.000 0.994 165 D CB 1.042 41.833 40.800 -0.015 0.000 1.127 165 D HN 0.168 nan 8.370 nan 0.000 0.513 166 V N 0.620 120.531 119.914 -0.004 0.000 2.277 166 V HA -0.343 3.777 4.120 -0.000 0.000 0.255 166 V C 2.484 178.582 176.094 0.005 0.000 1.074 166 V CA 2.910 65.216 62.300 0.009 0.000 1.058 166 V CB -1.459 30.376 31.823 0.020 0.000 0.656 166 V HN 0.787 nan 8.190 nan 0.000 0.449 167 A N -0.561 122.259 122.820 0.000 0.000 1.835 167 A HA -0.308 4.012 4.320 -0.000 0.000 0.215 167 A C 2.187 179.763 177.584 -0.015 0.000 1.199 167 A CA 2.138 54.174 52.037 -0.002 0.000 0.615 167 A CB -0.689 18.310 19.000 -0.002 0.000 0.838 167 A HN 0.626 nan 8.150 nan 0.000 0.444 168 Q N -0.635 119.149 119.800 -0.026 0.000 2.234 168 Q HA -0.251 4.089 4.340 -0.000 0.000 0.206 168 Q C 2.263 178.228 176.000 -0.060 0.000 0.980 168 Q CA 1.703 57.481 55.803 -0.042 0.000 0.869 168 Q CB -0.200 28.509 28.738 -0.048 0.000 0.912 168 Q HN 0.781 nan 8.270 nan 0.000 0.436 169 Q N -0.173 119.592 119.800 -0.059 0.000 1.965 169 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 169 Q C 2.332 178.297 176.000 -0.058 0.000 0.981 169 Q CA 1.517 57.271 55.803 -0.081 0.000 0.834 169 Q CB -0.030 28.666 28.738 -0.069 0.000 0.900 169 Q HN 0.245 nan 8.270 nan 0.000 0.426 170 S N 1.102 116.791 115.700 -0.019 0.000 2.400 170 S HA -0.303 4.167 4.470 -0.000 0.000 0.234 170 S C 1.993 176.577 174.600 -0.027 0.000 1.049 170 S CA 1.177 59.374 58.200 -0.006 0.000 1.039 170 S CB -0.526 62.689 63.200 0.025 0.000 0.856 170 S HN 0.511 nan 8.310 nan 0.000 0.465 171 A N 1.355 124.157 122.820 -0.029 0.000 1.851 171 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 171 A C 2.179 179.735 177.584 -0.046 0.000 1.195 171 A CA 1.768 53.786 52.037 -0.032 0.000 0.622 171 A CB -0.869 18.111 19.000 -0.032 0.000 0.831 171 A HN 0.486 nan 8.150 nan 0.000 0.444 172 L N -0.555 120.629 121.223 -0.065 0.000 2.141 172 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 172 L C 1.833 178.656 176.870 -0.079 0.000 1.094 172 L CA 2.166 56.960 54.840 -0.077 0.000 0.763 172 L CB -0.467 41.532 42.059 -0.101 0.000 0.908 172 L HN 0.404 nan 8.230 nan 0.000 0.437 173 D N -0.025 120.317 120.400 -0.098 0.000 2.104 173 D HA -0.277 4.363 4.640 -0.000 0.000 0.194 173 D C 2.078 178.320 176.300 -0.096 0.000 0.994 173 D CA 1.674 55.581 54.000 -0.155 0.000 0.830 173 D CB -0.087 40.534 40.800 -0.297 0.000 0.959 173 D HN 0.282 nan 8.370 nan 0.000 0.452 174 K N 0.414 120.781 120.400 -0.056 0.000 2.063 174 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 174 K C 2.045 178.631 176.600 -0.023 0.000 1.048 174 K CA 1.034 57.307 56.287 -0.023 0.000 0.928 174 K CB -0.144 32.350 32.500 -0.010 0.000 0.713 174 K HN 0.155 nan 8.250 nan 0.000 0.442 175 I N 1.196 121.746 120.570 -0.033 0.000 2.142 175 I HA -0.321 3.849 4.170 -0.000 0.000 0.240 175 I C 2.308 178.407 176.117 -0.030 0.000 1.078 175 I CA 1.182 62.463 61.300 -0.031 0.000 1.343 175 I CB -0.362 37.613 38.000 -0.041 0.000 1.046 175 I HN 0.212 nan 8.210 nan 0.000 0.405 176 L N 0.051 121.249 121.223 -0.042 0.000 2.012 176 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 176 L C 2.772 179.624 176.870 -0.029 0.000 1.073 176 L CA 1.413 56.230 54.840 -0.038 0.000 0.748 176 L CB -0.770 41.265 42.059 -0.041 0.000 0.891 176 L HN 0.234 nan 8.230 nan 0.000 0.431 177 S N 0.266 115.949 115.700 -0.028 0.000 2.365 177 S HA -0.259 4.211 4.470 -0.000 0.000 0.221 177 S C 2.203 176.808 174.600 0.009 0.000 1.037 177 S CA 1.456 59.652 58.200 -0.007 0.000 1.060 177 S CB -0.534 62.674 63.200 0.013 0.000 0.974 177 S HN 0.516 nan 8.310 nan 0.000 0.427 178 A N 1.005 123.829 122.820 0.007 0.000 1.997 178 A HA -0.142 4.178 4.320 -0.000 0.000 0.221 178 A C 2.127 179.718 177.584 0.012 0.000 1.172 178 A CA 1.441 53.485 52.037 0.011 0.000 0.645 178 A CB -0.786 18.217 19.000 0.005 0.000 0.813 178 A HN 0.471 nan 8.150 nan 0.000 0.454 179 L N -0.605 120.621 121.223 0.006 0.000 2.044 179 L HA -0.193 4.147 4.340 -0.000 0.000 0.205 179 L C 2.971 179.854 176.870 0.022 0.000 1.075 179 L CA 1.472 56.318 54.840 0.009 0.000 0.747 179 L CB -0.558 41.500 42.059 -0.002 0.000 0.903 179 L HN 0.773 nan 8.230 nan 0.000 0.435 180 C N -1.609 117.704 119.300 0.023 0.000 2.446 180 C HA -0.070 4.390 4.460 -0.000 0.000 0.279 180 C C 2.455 177.481 174.990 0.060 0.000 1.366 180 C CA -0.061 58.984 59.018 0.045 0.000 1.763 180 C CB -0.925 26.843 27.740 0.046 0.000 1.929 180 C HN 0.503 nan 8.230 nan 0.000 0.509 181 Q N 0.478 120.309 119.800 0.052 0.000 2.226 181 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 181 Q C 2.144 178.168 176.000 0.040 0.000 0.975 181 Q CA 1.438 57.271 55.803 0.050 0.000 0.866 181 Q CB -0.164 28.599 28.738 0.042 0.000 0.915 181 Q HN 0.783 nan 8.270 nan 0.000 0.440 182 Q N -1.234 118.588 119.800 0.036 0.000 2.365 182 Q HA 0.088 4.428 4.340 -0.000 0.000 0.203 182 Q C 0.601 176.624 176.000 0.038 0.000 0.929 182 Q CA 0.462 56.284 55.803 0.033 0.000 0.948 182 Q CB 0.832 29.587 28.738 0.028 0.000 1.043 182 Q HN 0.498 nan 8.270 nan 0.000 0.505 183 G N 0.834 109.662 108.800 0.045 0.000 2.144 183 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 183 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 183 G C -0.057 174.879 174.900 0.060 0.000 0.988 183 G CA -0.390 44.740 45.100 0.051 0.000 0.659 183 G HN 0.275 nan 8.290 nan 0.000 0.522 184 L N 0.733 121.989 121.223 0.056 0.000 2.439 184 L HA 0.635 4.975 4.340 -0.000 0.000 0.261 184 L C 0.959 177.867 176.870 0.063 0.000 1.153 184 L CA -0.049 54.827 54.840 0.060 0.000 0.808 184 L CB 1.315 43.400 42.059 0.044 0.000 1.126 184 L HN 0.366 nan 8.230 nan 0.000 0.460 185 A N 5.201 128.064 122.820 0.072 0.000 2.256 185 A HA 0.591 4.911 4.320 -0.000 0.000 0.317 185 A C -0.562 177.040 177.584 0.031 0.000 1.318 185 A CA -0.440 51.636 52.037 0.064 0.000 0.894 185 A CB 0.084 19.142 19.000 0.097 0.000 1.165 185 A HN 0.590 nan 8.150 nan 0.000 0.525 186 I N 3.926 124.500 120.570 0.007 0.000 2.330 186 I HA 0.402 4.571 4.170 -0.000 0.000 0.289 186 I C -0.354 175.744 176.117 -0.032 0.000 1.001 186 I CA -0.462 60.830 61.300 -0.014 0.000 1.193 186 I CB 1.428 39.419 38.000 -0.016 0.000 1.345 186 I HN 0.328 nan 8.210 nan 0.000 0.461 190 S N 2.167 117.776 115.700 -0.152 0.000 2.558 190 S HA 0.148 4.618 4.470 -0.000 0.000 0.293 190 S C 1.456 176.102 174.600 0.077 0.000 1.292 190 S CA 0.538 58.669 58.200 -0.115 0.000 1.063 190 S CB 0.118 63.319 63.200 0.002 0.000 0.831 190 S HN 0.965 nan 8.310 nan 0.000 0.499 191 H N 2.410 121.440 119.070 -0.066 0.000 2.481 191 H HA 0.351 4.906 4.556 -0.000 0.000 0.291 191 H C -0.099 175.235 175.328 0.011 0.000 1.009 191 H CA -0.003 56.024 56.048 -0.035 0.000 1.282 191 H CB -0.397 29.311 29.762 -0.090 0.000 1.457 191 H HN 0.526 nan 8.280 nan 0.000 0.525 192 D N 0.394 120.355 120.400 -0.731 0.000 2.391 192 D HA 0.247 4.887 4.640 -0.000 0.000 0.245 192 D C 1.248 177.463 176.300 -0.141 0.000 1.069 192 D CA -0.504 53.256 54.000 -0.400 0.000 0.831 192 D CB 1.961 42.461 40.800 -0.499 0.000 1.204 192 D HN 0.058 nan 8.370 nan 0.000 0.503 193 L N 3.142 124.328 121.223 -0.063 0.000 2.017 193 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 193 L C 1.975 178.851 176.870 0.009 0.000 1.073 193 L CA 1.351 56.190 54.840 -0.001 0.000 0.745 193 L CB -0.648 41.395 42.059 -0.027 0.000 0.894 193 L HN 0.522 nan 8.230 nan 0.000 0.432 194 N N -0.629 118.067 118.700 -0.008 0.000 2.104 194 N HA -0.307 4.433 4.740 -0.000 0.000 0.190 194 N C 1.743 177.270 175.510 0.028 0.000 1.024 194 N CA 1.913 54.964 53.050 0.000 0.000 0.853 194 N CB -0.679 37.808 38.487 -0.000 0.000 1.008 194 N HN 0.366 nan 8.380 nan 0.000 0.424 195 H N -0.277 118.776 119.070 -0.029 0.000 2.251 195 H HA -0.114 4.442 4.556 -0.000 0.000 0.294 195 H C 2.172 177.577 175.328 0.128 0.000 1.078 195 H CA 2.791 58.878 56.048 0.066 0.000 1.246 195 H CB -0.961 28.792 29.762 -0.016 0.000 1.358 195 H HN 0.300 nan 8.280 nan 0.000 0.488 196 T N -0.328 114.318 114.554 0.153 0.000 2.737 196 T HA -0.171 4.179 4.350 -0.000 0.000 0.269 196 T C 2.247 176.898 174.700 -0.082 0.000 1.040 196 T CA 1.649 63.843 62.100 0.157 0.000 1.142 196 T CB -0.491 68.601 68.868 0.374 0.000 0.861 196 T HN 0.315 nan 8.240 nan 0.000 0.456 197 L N 0.165 121.359 121.223 -0.049 0.000 2.027 197 L HA -0.010 4.330 4.340 -0.000 0.000 0.206 197 L C 3.158 179.945 176.870 -0.137 0.000 1.074 197 L CA 1.334 56.130 54.840 -0.072 0.000 0.745 197 L CB -0.433 41.599 42.059 -0.044 0.000 0.898 197 L HN 0.158 nan 8.230 nan 0.000 0.433 198 R N -0.851 119.532 120.500 -0.194 0.000 2.090 198 R HA -0.118 4.222 4.340 -0.000 0.000 0.228 198 R C 1.837 177.827 176.300 -0.516 0.000 1.110 198 R CA 1.417 57.315 56.100 -0.336 0.000 0.973 198 R CB -0.074 30.008 30.300 -0.364 0.000 0.869 198 R HN 0.499 nan 8.270 nan 0.000 0.440 199 H N -1.514 117.364 119.070 -0.319 0.000 2.855 199 H HA 0.323 4.879 4.556 -0.000 0.000 0.259 199 H C 0.323 175.410 175.328 -0.401 0.000 0.972 199 H CA 0.415 56.258 56.048 -0.342 0.000 1.213 199 H CB 0.449 29.936 29.762 -0.457 0.000 1.451 199 H HN 0.118 nan 8.280 nan 0.000 0.484 200 A N 0.382 122.939 122.820 -0.437 0.000 2.313 200 A HA 0.239 4.559 4.320 -0.000 0.000 0.261 200 A C 0.441 177.882 177.584 -0.239 0.000 1.090 200 A CA -0.127 51.532 52.037 -0.629 0.000 0.807 200 A CB 0.670 19.034 19.000 -1.060 0.000 1.055 200 A HN 0.430 nan 8.150 nan 0.000 0.492 201 H N -0.067 118.877 119.070 -0.211 0.000 2.320 201 H HA 0.195 4.750 4.556 -0.000 0.000 0.318 201 H C 1.011 176.289 175.328 -0.083 0.000 1.098 201 H CA -0.062 55.920 56.048 -0.110 0.000 1.569 201 H CB 0.326 30.046 29.762 -0.069 0.000 1.506 201 H HN 0.610 nan 8.280 nan 0.000 0.632 202 R N 0.218 120.765 120.500 0.078 0.000 2.705 202 R HA 0.665 5.005 4.340 -0.000 0.000 0.246 202 R C -1.500 174.805 176.300 0.008 0.000 1.142 202 R CA -0.224 55.910 56.100 0.057 0.000 1.114 202 R CB 1.570 31.919 30.300 0.081 0.000 1.256 202 R HN 0.367 nan 8.270 nan 0.000 0.536 203 A N 1.157 124.027 122.820 0.082 0.000 2.495 203 A HA 0.258 4.578 4.320 -0.000 0.000 0.297 203 A C -1.988 175.762 177.584 0.277 0.000 1.036 203 A CA -0.794 51.299 52.037 0.093 0.000 0.982 203 A CB 0.246 19.300 19.000 0.089 0.000 1.476 203 A HN 0.467 nan 8.150 nan 0.000 0.393 204 W N 1.713 123.053 121.300 0.066 0.000 2.261 204 W HA 0.533 5.193 4.660 -0.000 0.000 0.323 204 W C 0.058 176.604 176.519 0.045 0.000 1.243 204 W CA -0.782 56.590 57.345 0.046 0.000 1.210 204 W CB 1.105 30.588 29.460 0.038 0.000 1.149 204 W HN 0.541 nan 8.180 nan 0.000 0.562 205 L N 5.396 126.766 121.223 0.244 0.000 2.506 205 L HA 0.386 4.726 4.340 -0.000 0.000 0.247 205 L C -0.414 176.499 176.870 0.072 0.000 1.141 205 L CA -0.570 54.350 54.840 0.133 0.000 0.973 205 L CB -0.543 41.573 42.059 0.096 0.000 1.319 205 L HN 0.227 nan 8.230 nan 0.000 0.455 206 L N 2.159 123.431 121.223 0.082 0.000 2.476 206 L HA 0.396 4.736 4.340 -0.000 0.000 0.264 206 L C 0.104 176.952 176.870 -0.036 0.000 1.224 206 L CA -0.338 54.522 54.840 0.033 0.000 0.821 206 L CB 0.281 42.376 42.059 0.060 0.000 1.101 206 L HN 0.470 nan 8.230 nan 0.000 0.488 207 K N -0.209 120.165 120.400 -0.043 0.000 2.569 207 K HA 0.448 4.767 4.320 -0.000 0.000 0.259 207 K C 0.131 176.705 176.600 -0.044 0.000 0.932 207 K CA 0.233 56.475 56.287 -0.074 0.000 0.833 207 K CB 1.480 33.926 32.500 -0.089 0.000 1.340 207 K HN 0.625 nan 8.250 nan 0.000 0.429 208 G N 1.940 110.715 108.800 -0.042 0.000 2.448 208 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.257 208 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.257 208 G C 0.911 175.802 174.900 -0.015 0.000 0.997 208 G CA 1.387 46.473 45.100 -0.024 0.000 0.635 208 G HN 1.912 nan 8.290 nan 0.000 0.556 209 G N -1.697 107.095 108.800 -0.013 0.000 2.425 209 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.177 209 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.177 209 G C 0.222 175.119 174.900 -0.006 0.000 0.999 209 G CA 0.741 45.839 45.100 -0.004 0.000 0.723 209 G HN 0.866 nan 8.290 nan 0.000 0.491 213 A N 0.351 123.176 122.820 0.007 0.000 2.511 213 A HA 0.863 5.183 4.320 -0.000 0.000 0.293 213 A C -1.031 176.581 177.584 0.046 0.000 1.098 213 A CA 0.340 52.390 52.037 0.021 0.000 0.643 213 A CB 1.468 20.494 19.000 0.044 0.000 1.302 213 A HN 0.253 nan 8.150 nan 0.000 0.446 214 S N -1.738 114.005 115.700 0.072 0.000 2.655 214 S HA 0.928 5.398 4.470 -0.000 0.000 0.266 214 S C 0.258 174.947 174.600 0.148 0.000 1.149 214 S CA 0.334 58.630 58.200 0.160 0.000 0.818 214 S CB 0.487 63.696 63.200 0.014 0.000 1.130 214 S HN 3.090 nan 8.310 nan 0.000 0.476 215 G N 0.831 109.752 108.800 0.202 0.000 2.582 215 G HA2 0.030 3.990 3.960 -0.000 0.000 0.222 215 G HA3 0.030 3.990 3.960 -0.000 0.000 0.222 215 G C -0.502 174.465 174.900 0.111 0.000 1.311 215 G CA -0.324 44.855 45.100 0.132 0.000 0.915 215 G HN 1.064 nan 8.290 nan 0.000 0.528 216 R N 0.611 121.152 120.500 0.069 0.000 2.523 216 R HA 0.068 4.408 4.340 -0.000 0.000 0.281 216 R C 2.284 178.612 176.300 0.046 0.000 0.969 216 R CA 0.876 57.004 56.100 0.047 0.000 1.093 216 R CB 0.268 30.582 30.300 0.023 0.000 0.917 216 R HN 0.688 nan 8.270 nan 0.000 0.408 217 R N 3.182 123.702 120.500 0.033 0.000 2.139 217 R HA -0.232 4.108 4.340 -0.000 0.000 0.243 217 R C 1.624 177.938 176.300 0.023 0.000 1.145 217 R CA 2.184 58.298 56.100 0.024 0.000 0.976 217 R CB -0.480 29.806 30.300 -0.023 0.000 0.866 217 R HN 0.799 nan 8.270 nan 0.000 0.449 218 E N 0.749 120.956 120.200 0.012 0.000 2.204 218 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 218 E C 1.400 178.011 176.600 0.019 0.000 0.989 218 E CA 1.144 57.549 56.400 0.009 0.000 0.824 218 E CB 0.134 29.834 29.700 -0.001 0.000 0.756 218 E HN 0.641 nan 8.360 nan 0.000 0.477 219 E N -0.404 119.811 120.200 0.026 0.000 2.086 219 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 219 E C 2.148 178.773 176.600 0.041 0.000 0.975 219 E CA 0.962 57.380 56.400 0.030 0.000 0.813 219 E CB 0.296 30.014 29.700 0.030 0.000 0.768 219 E HN 0.129 nan 8.360 nan 0.000 0.457 220 V N 1.654 121.602 119.914 0.055 0.000 2.515 220 V HA -0.153 3.967 4.120 -0.000 0.000 0.250 220 V C 1.601 177.739 176.094 0.074 0.000 1.058 220 V CA 1.077 63.420 62.300 0.072 0.000 1.064 220 V CB -0.431 31.452 31.823 0.101 0.000 0.675 220 V HN 0.226 nan 8.190 nan 0.000 0.461 221 L N 1.331 122.594 121.223 0.066 0.000 2.648 221 L HA 0.252 4.592 4.340 -0.000 0.000 0.238 221 L C 0.408 177.311 176.870 0.055 0.000 1.316 221 L CA 0.145 55.028 54.840 0.071 0.000 1.241 221 L CB -0.181 41.916 42.059 0.062 0.000 1.499 221 L HN 0.169 nan 8.230 nan 0.000 0.411 222 T N -0.361 114.226 114.554 0.055 0.000 2.859 222 T HA 0.322 4.672 4.350 -0.000 0.000 0.281 222 T C -1.620 173.109 174.700 0.049 0.000 1.005 222 T CA -1.879 60.246 62.100 0.042 0.000 1.025 222 T CB 1.835 70.723 68.868 0.034 0.000 0.977 222 T HN 0.024 nan 8.240 nan 0.000 0.458 223 P HA -0.132 nan 4.420 nan 0.000 0.219 223 P C -1.663 175.665 177.300 0.047 0.000 1.158 223 P CA 1.566 64.690 63.100 0.040 0.000 0.895 223 P CB -0.662 31.053 31.700 0.025 0.000 0.792 224 P HA -0.155 nan 4.420 nan 0.000 0.215 224 P C 1.363 178.689 177.300 0.044 0.000 1.157 224 P CA 1.527 64.648 63.100 0.035 0.000 0.868 224 P CB -0.427 31.289 31.700 0.026 0.000 0.788 225 N N -0.660 118.069 118.700 0.049 0.000 2.080 225 N HA -0.068 4.672 4.740 -0.000 0.000 0.189 225 N C 1.866 177.425 175.510 0.083 0.000 1.036 225 N CA 1.066 54.148 53.050 0.054 0.000 0.846 225 N CB -1.066 37.454 38.487 0.055 0.000 1.015 225 N HN 0.139 nan 8.380 nan 0.000 0.423 226 L N 1.011 122.309 121.223 0.125 0.000 2.043 226 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 226 L C 2.459 179.478 176.870 0.248 0.000 1.075 226 L CA 1.407 56.390 54.840 0.239 0.000 0.752 226 L CB -0.540 41.634 42.059 0.192 0.000 0.891 226 L HN 0.145 nan 8.230 nan 0.000 0.432 227 A N -0.824 122.079 122.820 0.138 0.000 1.898 227 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 227 A C 2.260 179.894 177.584 0.083 0.000 1.181 227 A CA 1.638 53.741 52.037 0.110 0.000 0.620 227 A CB -0.565 18.475 19.000 0.066 0.000 0.819 227 A HN 0.476 nan 8.150 nan 0.000 0.442 228 Q N -0.747 119.086 119.800 0.055 0.000 2.181 228 Q HA -0.143 4.197 4.340 -0.000 0.000 0.205 228 Q C 2.098 178.096 176.000 -0.003 0.000 0.980 228 Q CA 1.452 57.269 55.803 0.024 0.000 0.862 228 Q CB -0.237 28.511 28.738 0.015 0.000 0.905 228 Q HN 0.655 nan 8.270 nan 0.000 0.429 229 A N -0.796 122.013 122.820 -0.018 0.000 1.878 229 A HA -0.071 4.249 4.320 -0.000 0.000 0.213 229 A C 1.361 178.798 177.584 -0.246 0.000 1.192 229 A CA 0.787 52.724 52.037 -0.168 0.000 0.619 229 A CB -0.458 18.374 19.000 -0.280 0.000 0.837 229 A HN 0.465 nan 8.150 nan 0.000 0.446 230 Y N -0.815 119.497 120.300 0.020 0.000 2.479 230 Y HA 0.401 4.951 4.550 -0.000 0.000 0.283 230 Y C 1.628 177.536 175.900 0.014 0.000 1.109 230 Y CA 0.350 58.461 58.100 0.017 0.000 1.239 230 Y CB -0.096 38.374 38.460 0.017 0.000 1.108 230 Y HN 0.568 nan 8.280 nan 0.000 0.548 231 G N 0.000 108.899 108.800 0.165 0.000 5.446 231 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 231 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 231 G CA 0.000 45.157 45.100 0.096 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925