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 2ar7_1_A DATA FIRST_RESID 4 DATA SEQUENCE KLLRAVILGP PGSGKGTVCQ RIAQNFGLQH LSSGHFLREN IKASTEVGEM DATA SEQUENCE AKQYIEKSLL VPDHVITRLM MSELENRRGQ HWLLDGFPRT LGQAEALDKI DATA SEQUENCE CEVDLVISLN IPFETLKDRL SRRWIHPPSG RVYNLDFNPP HVHGIDDVTG DATA SEQUENCE EPLVQQEDDK PEAVAARLRQ YKDVAKPVIE LYKSRGVLHQ FSGTETNKIW DATA SEQUENCE PYVYTLFSNK ITPIQSKEAY L 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.617 176.600 0.028 0.000 0.988 4 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 4 K CB 0.000 32.479 32.500 -0.034 0.000 1.064 5 L N 3.090 124.284 121.223 -0.047 0.000 2.305 5 L HA 0.551 4.893 4.340 0.003 0.000 0.281 5 L C 0.245 177.129 176.870 0.023 0.000 1.085 5 L CA -0.850 53.959 54.840 -0.051 0.000 0.813 5 L CB 1.244 43.145 42.059 -0.263 0.000 1.157 5 L HN 0.404 nan 8.230 nan 0.000 0.436 6 L N 4.842 126.227 121.223 0.270 0.000 2.410 6 L HA 0.225 4.566 4.340 0.003 0.000 0.273 6 L C -0.218 176.662 176.870 0.017 0.000 1.152 6 L CA 0.407 55.293 54.840 0.077 0.000 0.855 6 L CB 0.093 42.154 42.059 0.003 0.000 1.129 6 L HN 0.465 nan 8.230 nan 0.000 0.463 7 R N 5.636 126.120 120.500 -0.027 0.000 2.352 7 R HA 0.642 4.984 4.340 0.003 0.000 0.304 7 R C -1.014 175.321 176.300 0.058 0.000 1.104 7 R CA -0.451 55.672 56.100 0.037 0.000 0.991 7 R CB 1.078 31.360 30.300 -0.031 0.000 1.140 7 R HN 0.727 nan 8.270 nan 0.000 0.540 8 A N 2.041 124.945 122.820 0.140 0.000 2.350 8 A HA 0.788 5.109 4.320 0.003 0.000 0.324 8 A C -0.661 177.012 177.584 0.149 0.000 1.118 8 A CA -0.637 51.446 52.037 0.076 0.000 0.783 8 A CB 1.734 20.799 19.000 0.109 0.000 1.236 8 A HN 0.306 nan 8.150 nan 0.000 0.457 9 V N 2.818 122.774 119.914 0.072 0.000 2.709 9 V HA 0.478 4.600 4.120 0.003 0.000 0.308 9 V C -0.673 175.486 176.094 0.108 0.000 1.062 9 V CA -0.261 62.097 62.300 0.097 0.000 0.901 9 V CB 1.772 33.601 31.823 0.010 0.000 1.003 9 V HN 0.765 nan 8.190 nan 0.000 0.425 10 I N 5.490 126.148 120.570 0.146 0.000 2.436 10 I HA 0.560 4.732 4.170 0.003 0.000 0.289 10 I C -0.875 175.330 176.117 0.145 0.000 1.010 10 I CA -0.444 60.945 61.300 0.148 0.000 1.098 10 I CB 1.778 39.867 38.000 0.149 0.000 1.266 10 I HN 0.328 nan 8.210 nan 0.000 0.434 11 L N 4.987 126.300 121.223 0.151 0.000 2.354 11 L HA 0.983 5.325 4.340 0.003 0.000 0.264 11 L C -0.007 176.960 176.870 0.161 0.000 1.008 11 L CA -0.654 54.292 54.840 0.177 0.000 0.819 11 L CB 2.364 44.544 42.059 0.202 0.000 1.339 11 L HN 0.781 nan 8.230 nan 0.000 0.420 12 G N 0.945 109.837 108.800 0.153 0.000 2.361 12 G HA2 0.356 4.318 3.960 0.003 0.000 0.299 12 G HA3 0.356 4.318 3.960 0.003 0.000 0.299 12 G C -3.337 171.348 174.900 -0.359 0.000 1.544 12 G CA -0.651 44.437 45.100 -0.020 0.000 0.860 12 G HN 0.249 nan 8.290 nan 0.000 0.610 13 P HA 0.350 nan 4.420 nan 0.000 0.274 13 P C -2.622 174.461 177.300 -0.363 0.000 1.231 13 P CA -1.203 61.300 63.100 -0.995 0.000 0.790 13 P CB -0.045 31.175 31.700 -0.801 0.000 0.951 14 P HA -0.027 nan 4.420 nan 0.000 0.261 14 P C 1.040 178.284 177.300 -0.093 0.000 1.165 14 P CA 1.716 64.758 63.100 -0.097 0.000 0.759 14 P CB -0.439 31.233 31.700 -0.046 0.000 0.772 15 G N 2.409 111.165 108.800 -0.072 0.000 2.141 15 G HA2 -0.276 3.686 3.960 0.003 0.000 0.242 15 G HA3 -0.276 3.686 3.960 0.003 0.000 0.242 15 G C 0.967 175.822 174.900 -0.074 0.000 0.982 15 G CA 0.430 45.487 45.100 -0.071 0.000 0.662 15 G HN 0.622 nan 8.290 nan 0.000 0.527 16 S N -1.088 114.567 115.700 -0.076 0.000 2.486 16 S HA 0.445 4.917 4.470 0.003 0.000 0.220 16 S C 2.070 176.638 174.600 -0.054 0.000 1.011 16 S CA 1.389 59.552 58.200 -0.062 0.000 0.921 16 S CB 0.480 63.638 63.200 -0.069 0.000 0.785 16 S HN 2.316 nan 8.310 nan 0.000 0.517 17 G N 2.257 111.027 108.800 -0.050 0.000 2.148 17 G HA2 -0.254 3.707 3.960 0.003 0.000 0.203 17 G HA3 -0.254 3.707 3.960 0.003 0.000 0.203 17 G C 0.658 175.544 174.900 -0.022 0.000 0.993 17 G CA 0.307 45.379 45.100 -0.046 0.000 0.661 17 G HN 0.720 nan 8.290 nan 0.000 0.518 18 K N -0.082 120.316 120.400 -0.003 0.000 2.155 18 K HA 0.234 4.556 4.320 0.003 0.000 0.203 18 K C 2.414 179.030 176.600 0.027 0.000 1.052 18 K CA 1.372 57.674 56.287 0.024 0.000 0.948 18 K CB -0.453 32.076 32.500 0.048 0.000 0.728 18 K HN 0.485 nan 8.250 nan 0.000 0.448 19 G N 0.926 109.753 108.800 0.045 0.000 2.422 19 G HA2 -0.212 3.750 3.960 0.003 0.000 0.218 19 G HA3 -0.212 3.750 3.960 0.003 0.000 0.218 19 G C 1.380 176.313 174.900 0.055 0.000 1.146 19 G CA 1.274 46.435 45.100 0.101 0.000 0.769 19 G HN 0.352 nan 8.290 nan 0.000 0.547 20 T N 0.564 115.112 114.554 -0.010 0.000 2.770 20 T HA -0.066 4.286 4.350 0.003 0.000 0.263 20 T C 2.611 177.246 174.700 -0.108 0.000 1.039 20 T CA 1.163 63.225 62.100 -0.064 0.000 1.142 20 T CB -0.223 68.593 68.868 -0.086 0.000 0.868 20 T HN 0.048 nan 8.240 nan 0.000 0.435 21 V N 0.953 120.831 119.914 -0.059 0.000 2.343 21 V HA -0.209 3.913 4.120 0.003 0.000 0.247 21 V C 2.823 178.892 176.094 -0.040 0.000 1.051 21 V CA 1.335 63.642 62.300 0.010 0.000 1.036 21 V CB -0.827 31.076 31.823 0.132 0.000 0.654 21 V HN 0.605 nan 8.190 nan 0.000 0.451 22 C N -0.738 118.479 119.300 -0.139 0.000 2.413 22 C HA -0.195 4.267 4.460 0.003 0.000 0.276 22 C C 2.858 177.579 174.990 -0.449 0.000 1.236 22 C CA 1.341 60.144 59.018 -0.358 0.000 1.735 22 C CB -0.960 26.407 27.740 -0.621 0.000 2.031 22 C HN 0.589 nan 8.230 nan 0.000 0.474 23 Q N 0.718 120.314 119.800 -0.341 0.000 2.124 23 Q HA -0.142 4.200 4.340 0.003 0.000 0.202 23 Q C 2.385 178.310 176.000 -0.125 0.000 0.977 23 Q CA 1.516 57.240 55.803 -0.131 0.000 0.850 23 Q CB -0.324 28.433 28.738 0.031 0.000 0.901 23 Q HN 0.637 nan 8.270 nan 0.000 0.429 24 R N -0.287 120.102 120.500 -0.185 0.000 2.115 24 R HA -0.047 4.295 4.340 0.003 0.000 0.230 24 R C 2.321 178.645 176.300 0.039 0.000 1.111 24 R CA 0.830 56.782 56.100 -0.247 0.000 0.976 24 R CB -0.050 29.770 30.300 -0.800 0.000 0.870 24 R HN 0.283 nan 8.270 nan 0.000 0.445 25 I N 0.462 121.088 120.570 0.094 0.000 2.286 25 I HA -0.161 4.011 4.170 0.003 0.000 0.245 25 I C 2.494 178.656 176.117 0.075 0.000 1.104 25 I CA 1.056 62.432 61.300 0.127 0.000 1.397 25 I CB -1.211 36.578 38.000 -0.353 0.000 1.072 25 I HN 0.114 nan 8.210 nan 0.000 0.417 26 A N 0.660 123.454 122.820 -0.043 0.000 1.908 26 A HA -0.280 4.042 4.320 0.003 0.000 0.218 26 A C 2.477 180.084 177.584 0.038 0.000 1.181 26 A CA 2.656 54.691 52.037 -0.003 0.000 0.627 26 A CB -1.085 17.898 19.000 -0.029 0.000 0.818 26 A HN 0.507 nan 8.150 nan 0.000 0.445 27 Q N -0.313 119.498 119.800 0.018 0.000 2.119 27 Q HA -0.146 4.196 4.340 0.003 0.000 0.201 27 Q C 1.892 177.895 176.000 0.006 0.000 0.972 27 Q CA 1.625 57.434 55.803 0.009 0.000 0.847 27 Q CB -1.022 27.706 28.738 -0.017 0.000 0.903 27 Q HN 0.815 nan 8.270 nan 0.000 0.433 28 N N -1.516 117.202 118.700 0.030 0.000 2.354 28 N HA 0.039 4.781 4.740 0.003 0.000 0.179 28 N C 0.412 175.661 175.510 -0.435 0.000 1.021 28 N CA 0.947 53.925 53.050 -0.121 0.000 0.887 28 N CB 0.209 38.722 38.487 0.044 0.000 0.974 28 N HN 0.532 nan 8.380 nan 0.000 0.437 29 F N -0.476 119.462 119.950 -0.020 0.000 2.688 29 F HA 0.316 4.844 4.527 0.002 0.000 0.310 29 F C 1.432 177.226 175.800 -0.010 0.000 1.098 29 F CA -0.182 57.787 58.000 -0.051 0.000 1.228 29 F CB 0.495 39.418 39.000 -0.128 0.000 1.042 29 F HN -0.107 nan 8.300 nan 0.000 0.557 30 G N 1.724 110.594 108.800 0.116 0.000 2.225 30 G HA2 -0.301 3.660 3.960 0.003 0.000 0.267 30 G HA3 -0.301 3.660 3.960 0.003 0.000 0.267 30 G C 0.104 175.088 174.900 0.141 0.000 1.024 30 G CA 0.046 45.209 45.100 0.106 0.000 0.784 30 G HN 0.303 nan 8.290 nan 0.000 0.507 31 L N -0.699 120.609 121.223 0.142 0.000 2.421 31 L HA 0.478 4.820 4.340 0.003 0.000 0.263 31 L C 0.962 177.906 176.870 0.124 0.000 1.122 31 L CA -0.723 54.211 54.840 0.155 0.000 0.804 31 L CB 1.124 43.255 42.059 0.121 0.000 1.150 31 L HN 0.260 nan 8.230 nan 0.000 0.457 32 Q N 0.939 120.830 119.800 0.153 0.000 2.261 32 Q HA 0.120 4.461 4.340 0.003 0.000 0.252 32 Q C -0.761 175.319 176.000 0.135 0.000 0.915 32 Q CA -0.463 55.416 55.803 0.127 0.000 0.915 32 Q CB 0.808 29.635 28.738 0.148 0.000 1.204 32 Q HN 0.538 nan 8.270 nan 0.000 0.421 33 H N 4.838 123.878 119.070 -0.051 0.000 2.934 33 H HA 0.274 4.832 4.556 0.003 0.000 0.273 33 H C -0.958 174.278 175.328 -0.154 0.000 1.121 33 H CA -0.502 55.490 56.048 -0.093 0.000 1.451 33 H CB 0.164 29.836 29.762 -0.150 0.000 1.469 33 H HN 0.438 nan 8.280 nan 0.000 0.476 34 L N 5.311 126.646 121.223 0.185 0.000 2.296 34 L HA 0.377 4.719 4.340 0.003 0.000 0.286 34 L C -0.232 176.681 176.870 0.072 0.000 1.023 34 L CA -0.565 54.301 54.840 0.043 0.000 0.812 34 L CB 1.515 43.688 42.059 0.189 0.000 1.223 34 L HN 0.584 nan 8.230 nan 0.000 0.421 35 S N -0.398 115.224 115.700 -0.130 0.000 2.556 35 S HA 0.314 4.786 4.470 0.003 0.000 0.271 35 S C 0.600 175.179 174.600 -0.035 0.000 1.135 35 S CA -0.098 58.094 58.200 -0.013 0.000 0.858 35 S CB 1.746 64.933 63.200 -0.022 0.000 1.114 35 S HN 0.638 nan 8.310 nan 0.000 0.468 36 S N 1.607 117.337 115.700 0.049 0.000 2.382 36 S HA -0.001 4.471 4.470 0.003 0.000 0.228 36 S C 1.957 176.569 174.600 0.020 0.000 1.027 36 S CA 1.334 59.563 58.200 0.047 0.000 0.991 36 S CB -1.503 61.738 63.200 0.069 0.000 0.823 36 S HN 1.300 nan 8.310 nan 0.000 0.469 37 G N 1.399 110.200 108.800 0.002 0.000 2.421 37 G HA2 -0.258 3.704 3.960 0.003 0.000 0.216 37 G HA3 -0.258 3.704 3.960 0.003 0.000 0.216 37 G C 1.327 176.196 174.900 -0.052 0.000 1.171 37 G CA 1.104 46.194 45.100 -0.016 0.000 0.775 37 G HN 0.710 nan 8.290 nan 0.000 0.543 38 H N 0.190 119.125 119.070 -0.224 0.000 2.319 38 H HA -0.040 4.517 4.556 0.003 0.000 0.299 38 H C 2.172 177.347 175.328 -0.256 0.000 1.092 38 H CA 1.634 57.490 56.048 -0.319 0.000 1.302 38 H CB -0.404 29.038 29.762 -0.533 0.000 1.373 38 H HN 0.292 nan 8.280 nan 0.000 0.497 39 F N -0.458 119.321 119.950 -0.285 0.000 2.234 39 F HA -0.064 4.464 4.527 0.002 0.000 0.299 39 F C 2.368 178.037 175.800 -0.219 0.000 1.087 39 F CA 0.632 58.447 58.000 -0.308 0.000 1.340 39 F CB -0.905 37.971 39.000 -0.205 0.000 1.031 39 F HN 0.218 nan 8.300 nan 0.000 0.500 40 L N 0.500 121.732 121.223 0.016 0.000 1.970 40 L HA -0.202 4.140 4.340 0.003 0.000 0.212 40 L C 2.508 179.354 176.870 -0.041 0.000 1.071 40 L CA 1.795 56.630 54.840 -0.010 0.000 0.751 40 L CB -0.742 41.314 42.059 -0.005 0.000 0.889 40 L HN -0.004 nan 8.230 nan 0.000 0.432 41 R N -0.745 119.712 120.500 -0.071 0.000 2.096 41 R HA -0.229 4.113 4.340 0.003 0.000 0.240 41 R C 2.264 178.517 176.300 -0.078 0.000 1.139 41 R CA 1.812 57.871 56.100 -0.067 0.000 0.952 41 R CB -0.513 29.747 30.300 -0.067 0.000 0.854 41 R HN 0.510 nan 8.270 nan 0.000 0.436 42 E N 0.484 120.599 120.200 -0.142 0.000 2.070 42 E HA -0.213 4.138 4.350 0.003 0.000 0.197 42 E C 1.762 178.329 176.600 -0.055 0.000 1.004 42 E CA 1.228 57.557 56.400 -0.119 0.000 0.805 42 E CB -0.026 29.560 29.700 -0.190 0.000 0.744 42 E HN 0.360 nan 8.360 nan 0.000 0.451 43 N N 0.136 118.811 118.700 -0.042 0.000 2.188 43 N HA -0.115 4.627 4.740 0.003 0.000 0.184 43 N C 2.084 177.581 175.510 -0.023 0.000 1.018 43 N CA 0.872 53.905 53.050 -0.029 0.000 0.858 43 N CB -0.040 38.431 38.487 -0.027 0.000 0.989 43 N HN 0.204 nan 8.380 nan 0.000 0.426 44 I N 1.124 121.682 120.570 -0.022 0.000 2.202 44 I HA -0.256 3.916 4.170 0.003 0.000 0.242 44 I C 2.593 178.701 176.117 -0.016 0.000 1.091 44 I CA 0.832 62.123 61.300 -0.015 0.000 1.368 44 I CB -0.218 37.775 38.000 -0.011 0.000 1.058 44 I HN -0.017 nan 8.210 nan 0.000 0.410 45 K N 1.123 121.511 120.400 -0.021 0.000 2.063 45 K HA -0.114 4.207 4.320 0.003 0.000 0.208 45 K C 1.963 178.554 176.600 -0.014 0.000 1.048 45 K CA 1.446 57.723 56.287 -0.017 0.000 0.928 45 K CB -0.648 31.840 32.500 -0.020 0.000 0.713 45 K HN 0.493 nan 8.250 nan 0.000 0.442 46 A N -0.613 122.197 122.820 -0.017 0.000 2.238 46 A HA 0.264 4.585 4.320 0.003 0.000 0.208 46 A C 1.131 178.707 177.584 -0.013 0.000 1.177 46 A CA 0.995 53.023 52.037 -0.014 0.000 0.804 46 A CB -0.441 18.550 19.000 -0.015 0.000 0.823 46 A HN 0.573 nan 8.150 nan 0.000 0.482 47 S N 0.218 115.910 115.700 -0.014 0.000 3.614 47 S HA -0.159 4.313 4.470 0.003 0.000 0.360 47 S C 0.681 175.273 174.600 -0.013 0.000 1.023 47 S CA 0.771 58.963 58.200 -0.013 0.000 1.114 47 S CB -2.207 60.986 63.200 -0.011 0.000 0.907 47 S HN 1.292 nan 8.310 nan 0.000 0.470 48 T N -1.580 112.964 114.554 -0.016 0.000 2.766 48 T HA 0.361 4.713 4.350 0.003 0.000 0.295 48 T C 1.071 175.763 174.700 -0.013 0.000 1.024 48 T CA 0.141 62.231 62.100 -0.017 0.000 1.018 48 T CB 0.786 69.639 68.868 -0.024 0.000 1.002 48 T HN 0.417 nan 8.240 nan 0.000 0.532 49 E N -0.247 119.946 120.200 -0.012 0.000 2.058 49 E HA -0.139 4.213 4.350 0.003 0.000 0.194 49 E C 1.909 178.509 176.600 0.001 0.000 0.997 49 E CA 1.354 57.750 56.400 -0.006 0.000 0.801 49 E CB -0.216 29.482 29.700 -0.004 0.000 0.746 49 E HN 0.563 nan 8.360 nan 0.000 0.450 50 V N 0.360 120.274 119.914 -0.001 0.000 2.548 50 V HA -0.085 4.037 4.120 0.003 0.000 0.249 50 V C 2.339 178.441 176.094 0.013 0.000 1.055 50 V CA 1.512 63.818 62.300 0.010 0.000 1.065 50 V CB -0.659 31.159 31.823 -0.008 0.000 0.681 50 V HN 0.465 nan 8.190 nan 0.000 0.462 51 G N -0.337 108.462 108.800 -0.002 0.000 2.418 51 G HA2 -0.198 3.764 3.960 0.003 0.000 0.217 51 G HA3 -0.198 3.764 3.960 0.003 0.000 0.217 51 G C 1.530 176.432 174.900 0.003 0.000 1.158 51 G CA 0.566 45.665 45.100 -0.002 0.000 0.771 51 G HN 0.447 nan 8.290 nan 0.000 0.545 52 E N 0.022 120.219 120.200 -0.004 0.000 2.107 52 E HA 0.035 4.387 4.350 0.003 0.000 0.191 52 E C 2.643 179.228 176.600 -0.026 0.000 0.982 52 E CA 0.322 56.713 56.400 -0.015 0.000 0.809 52 E CB -0.258 29.430 29.700 -0.019 0.000 0.756 52 E HN 0.438 nan 8.360 nan 0.000 0.459 53 M N 0.287 119.880 119.600 -0.011 0.000 2.065 53 M HA -0.207 4.275 4.480 0.003 0.000 0.259 53 M C 2.445 178.765 176.300 0.033 0.000 1.071 53 M CA 1.800 57.086 55.300 -0.023 0.000 1.109 53 M CB -0.438 32.204 32.600 0.070 0.000 1.313 53 M HN 0.062 nan 8.290 nan 0.000 0.408 54 A N 0.203 123.100 122.820 0.128 0.000 1.892 54 A HA -0.255 4.067 4.320 0.003 0.000 0.218 54 A C 2.143 179.791 177.584 0.107 0.000 1.188 54 A CA 2.200 54.341 52.037 0.172 0.000 0.631 54 A CB -0.853 18.195 19.000 0.081 0.000 0.822 54 A HN 0.466 nan 8.150 nan 0.000 0.447 55 K N -1.078 119.345 120.400 0.038 0.000 2.020 55 K HA -0.240 4.082 4.320 0.003 0.000 0.212 55 K C 2.242 178.839 176.600 -0.005 0.000 1.050 55 K CA 1.821 58.116 56.287 0.013 0.000 0.929 55 K CB -0.174 32.322 32.500 -0.006 0.000 0.714 55 K HN 0.478 nan 8.250 nan 0.000 0.443 56 Q N -0.600 119.164 119.800 -0.060 0.000 2.167 56 Q HA -0.155 4.187 4.340 0.003 0.000 0.202 56 Q C 1.999 177.921 176.000 -0.130 0.000 0.970 56 Q CA 1.424 57.154 55.803 -0.122 0.000 0.855 56 Q CB -0.366 28.256 28.738 -0.194 0.000 0.911 56 Q HN 0.525 nan 8.270 nan 0.000 0.438 57 Y N 0.492 120.787 120.300 -0.007 0.000 2.181 57 Y HA -0.186 4.366 4.550 0.003 0.000 0.288 57 Y C 2.305 178.201 175.900 -0.005 0.000 1.146 57 Y CA 0.813 58.909 58.100 -0.007 0.000 1.164 57 Y CB -0.146 38.303 38.460 -0.019 0.000 0.982 57 Y HN 0.034 nan 8.280 nan 0.000 0.515 58 I N -0.089 120.565 120.570 0.140 0.000 2.163 58 I HA -0.264 3.908 4.170 0.003 0.000 0.240 58 I C 2.098 178.245 176.117 0.050 0.000 1.081 58 I CA 1.480 62.828 61.300 0.081 0.000 1.353 58 I CB -0.398 37.634 38.000 0.054 0.000 1.054 58 I HN 0.260 nan 8.210 nan 0.000 0.407 59 E N 0.701 120.919 120.200 0.029 0.000 2.110 59 E HA -0.207 4.145 4.350 0.003 0.000 0.193 59 E C 2.077 178.685 176.600 0.014 0.000 0.988 59 E CA 0.971 57.378 56.400 0.012 0.000 0.804 59 E CB 0.036 29.734 29.700 -0.004 0.000 0.745 59 E HN 0.376 nan 8.360 nan 0.000 0.458 60 K N -0.281 120.129 120.400 0.017 0.000 2.202 60 K HA 0.138 4.460 4.320 0.003 0.000 0.201 60 K C 1.672 178.298 176.600 0.043 0.000 1.051 60 K CA 0.555 56.852 56.287 0.016 0.000 0.977 60 K CB 0.556 33.050 32.500 -0.010 0.000 0.792 60 K HN -0.107 nan 8.250 nan 0.000 0.469 61 S N -0.127 115.618 115.700 0.075 0.000 2.687 61 S HA 0.264 4.736 4.470 0.003 0.000 0.247 61 S C 0.331 174.971 174.600 0.066 0.000 1.050 61 S CA -0.281 57.969 58.200 0.083 0.000 1.063 61 S CB 0.721 64.001 63.200 0.134 0.000 1.039 61 S HN 0.250 nan 8.310 nan 0.000 0.580 62 L N 1.019 122.279 121.223 0.062 0.000 3.717 62 L HA -0.187 4.155 4.340 0.003 0.000 0.411 62 L C -0.868 176.027 176.870 0.042 0.000 1.233 62 L CA 0.023 54.890 54.840 0.045 0.000 0.917 62 L CB -1.068 41.010 42.059 0.031 0.000 1.902 62 L HN 0.358 nan 8.230 nan 0.000 0.894 63 L N -1.000 120.255 121.223 0.054 0.000 2.787 63 L HA 0.501 4.843 4.340 0.003 0.000 0.260 63 L C -0.751 176.115 176.870 -0.007 0.000 0.921 63 L CA -0.272 54.581 54.840 0.022 0.000 0.984 63 L CB 1.604 43.670 42.059 0.012 0.000 1.519 63 L HN -0.209 nan 8.230 nan 0.000 0.452 64 V N 6.028 125.914 119.914 -0.046 0.000 2.406 64 V HA 0.507 4.628 4.120 0.003 0.000 0.272 64 V C -1.891 174.051 176.094 -0.252 0.000 1.043 64 V CA -1.295 60.919 62.300 -0.145 0.000 0.915 64 V CB 1.016 32.798 31.823 -0.069 0.000 0.988 64 V HN 0.715 nan 8.190 nan 0.000 0.466 65 P HA 0.162 nan 4.420 nan 0.000 0.271 65 P C 0.376 177.483 177.300 -0.322 0.000 1.216 65 P CA -0.244 62.610 63.100 -0.410 0.000 0.776 65 P CB 0.629 31.955 31.700 -0.623 0.000 0.881 66 D N 0.750 121.074 120.400 -0.127 0.000 2.172 66 D HA -0.221 4.421 4.640 0.003 0.000 0.196 66 D C 1.658 177.952 176.300 -0.009 0.000 0.999 66 D CA 1.579 55.563 54.000 -0.026 0.000 0.856 66 D CB -0.505 40.314 40.800 0.033 0.000 0.934 66 D HN 0.652 nan 8.370 nan 0.000 0.453 67 H N -0.195 118.863 119.070 -0.019 0.000 2.462 67 H HA 0.033 4.591 4.556 0.003 0.000 0.292 67 H C 1.983 177.310 175.328 -0.001 0.000 1.049 67 H CA 0.660 56.708 56.048 0.000 0.000 1.334 67 H CB -0.451 29.305 29.762 -0.010 0.000 1.404 67 H HN 0.023 nan 8.280 nan 0.000 0.544 68 V N 1.556 121.161 119.914 -0.516 0.000 2.379 68 V HA -0.177 3.945 4.120 0.003 0.000 0.245 68 V C 2.874 178.898 176.094 -0.117 0.000 1.044 68 V CA 1.371 63.500 62.300 -0.286 0.000 1.036 68 V CB -0.471 31.133 31.823 -0.365 0.000 0.664 68 V HN 0.246 nan 8.190 nan 0.000 0.453 69 I N 0.165 120.678 120.570 -0.094 0.000 2.226 69 I HA -0.236 3.936 4.170 0.003 0.000 0.245 69 I C 2.558 178.675 176.117 -0.000 0.000 1.100 69 I CA 1.845 63.133 61.300 -0.020 0.000 1.374 69 I CB -0.654 37.379 38.000 0.056 0.000 1.057 69 I HN 0.310 nan 8.210 nan 0.000 0.413 70 T N 0.366 114.979 114.554 0.100 0.000 2.652 70 T HA -0.272 4.080 4.350 0.003 0.000 0.267 70 T C 1.993 176.712 174.700 0.031 0.000 1.039 70 T CA 1.700 63.893 62.100 0.155 0.000 1.153 70 T CB -0.395 68.591 68.868 0.196 0.000 0.863 70 T HN 0.327 nan 8.240 nan 0.000 0.428 71 R N 0.719 121.234 120.500 0.024 0.000 2.096 71 R HA -0.107 4.235 4.340 0.003 0.000 0.240 71 R C 2.530 178.789 176.300 -0.068 0.000 1.139 71 R CA 1.614 57.713 56.100 -0.001 0.000 0.952 71 R CB -0.584 29.731 30.300 0.025 0.000 0.854 71 R HN 0.432 nan 8.270 nan 0.000 0.436 72 L N 0.149 121.316 121.223 -0.094 0.000 2.056 72 L HA -0.166 4.176 4.340 0.003 0.000 0.207 72 L C 2.257 178.968 176.870 -0.265 0.000 1.078 72 L CA 1.354 56.106 54.840 -0.147 0.000 0.749 72 L CB -0.161 41.834 42.059 -0.106 0.000 0.901 72 L HN 0.254 nan 8.230 nan 0.000 0.433 73 M N -0.945 118.465 119.600 -0.317 0.000 2.086 73 M HA -0.171 4.311 4.480 0.003 0.000 0.261 73 M C 2.300 178.363 176.300 -0.395 0.000 1.067 73 M CA 1.666 56.674 55.300 -0.487 0.000 1.116 73 M CB -1.052 30.998 32.600 -0.917 0.000 1.348 73 M HN 0.322 nan 8.290 nan 0.000 0.407 74 M N 0.291 119.755 119.600 -0.227 0.000 2.159 74 M HA -0.123 4.359 4.480 0.003 0.000 0.263 74 M C 2.432 178.639 176.300 -0.155 0.000 1.063 74 M CA 1.992 57.214 55.300 -0.130 0.000 1.110 74 M CB -1.808 30.777 32.600 -0.024 0.000 1.374 74 M HN 0.463 nan 8.290 nan 0.000 0.411 75 S N -0.233 115.362 115.700 -0.174 0.000 2.387 75 S HA -0.079 4.392 4.470 0.003 0.000 0.226 75 S C 1.718 176.172 174.600 -0.242 0.000 1.026 75 S CA 0.806 58.909 58.200 -0.162 0.000 0.972 75 S CB -0.299 62.821 63.200 -0.135 0.000 0.814 75 S HN 0.412 nan 8.310 nan 0.000 0.477 76 E N 1.763 121.721 120.200 -0.404 0.000 2.072 76 E HA 0.043 4.395 4.350 0.003 0.000 0.191 76 E C 2.174 178.494 176.600 -0.466 0.000 0.985 76 E CA 0.888 56.942 56.400 -0.577 0.000 0.801 76 E CB -0.485 28.479 29.700 -1.227 0.000 0.750 76 E HN 0.551 nan 8.360 nan 0.000 0.452 77 L N 1.145 122.074 121.223 -0.490 0.000 2.275 77 L HA -0.115 4.227 4.340 0.003 0.000 0.215 77 L C 2.328 179.102 176.870 -0.160 0.000 1.119 77 L CA 0.700 55.197 54.840 -0.572 0.000 0.790 77 L CB -0.201 41.328 42.059 -0.883 0.000 0.919 77 L HN -0.025 nan 8.230 nan 0.000 0.443 78 E N 0.196 120.345 120.200 -0.085 0.000 2.152 78 E HA -0.107 4.244 4.350 0.003 0.000 0.192 78 E C 1.440 178.064 176.600 0.041 0.000 0.983 78 E CA 0.666 57.089 56.400 0.037 0.000 0.818 78 E CB -0.158 29.547 29.700 0.007 0.000 0.758 78 E HN 0.468 nan 8.360 nan 0.000 0.467 79 N N 0.772 119.457 118.700 -0.026 0.000 2.515 79 N HA -0.021 4.721 4.740 0.003 0.000 0.191 79 N C 0.513 176.051 175.510 0.048 0.000 1.182 79 N CA 0.335 53.382 53.050 -0.005 0.000 0.879 79 N CB 0.228 38.684 38.487 -0.052 0.000 0.984 79 N HN 0.106 nan 8.380 nan 0.000 0.453 80 R N -0.013 120.558 120.500 0.119 0.000 2.616 80 R HA 0.171 4.513 4.340 0.003 0.000 0.427 80 R C 1.127 177.722 176.300 0.492 0.000 1.030 80 R CA -0.139 56.114 56.100 0.255 0.000 1.133 80 R CB 0.508 30.926 30.300 0.197 0.000 1.444 80 R HN 0.188 nan 8.270 nan 0.000 0.578 81 R N -0.195 120.521 120.500 0.360 0.000 2.328 81 R HA 0.013 4.355 4.340 0.003 0.000 0.207 81 R C 1.148 177.477 176.300 0.048 0.000 1.056 81 R CA 1.359 57.617 56.100 0.264 0.000 1.016 81 R CB -0.032 30.379 30.300 0.186 0.000 0.872 81 R HN 0.046 nan 8.270 nan 0.000 0.471 82 G N 1.411 110.251 108.800 0.067 0.000 3.314 82 G HA2 -0.013 3.949 3.960 0.003 0.000 0.238 82 G HA3 -0.013 3.949 3.960 0.003 0.000 0.238 82 G C -0.054 174.820 174.900 -0.043 0.000 1.184 82 G CA -0.384 44.709 45.100 -0.011 0.000 0.806 82 G HN 0.531 nan 8.290 nan 0.000 0.536 83 Q N -0.774 119.028 119.800 0.003 0.000 2.484 83 Q HA 0.369 4.711 4.340 0.003 0.000 0.285 83 Q C -1.224 174.737 176.000 -0.064 0.000 1.097 83 Q CA -1.103 54.686 55.803 -0.022 0.000 0.802 83 Q CB 1.174 30.000 28.738 0.147 0.000 1.444 83 Q HN 0.153 nan 8.270 nan 0.000 0.429 84 H N 0.485 119.610 119.070 0.092 0.000 2.886 84 H HA 0.092 4.651 4.556 0.004 0.000 0.329 84 H C -0.902 174.616 175.328 0.317 0.000 1.044 84 H CA 0.344 56.444 56.048 0.086 0.000 1.456 84 H CB 0.332 30.157 29.762 0.103 0.000 1.464 84 H HN 0.465 nan 8.280 nan 0.000 0.573 85 W N 3.698 125.124 121.300 0.209 0.000 2.429 85 W HA 0.249 4.911 4.660 0.003 0.000 0.314 85 W C -0.371 176.251 176.519 0.173 0.000 1.062 85 W CA -0.851 56.597 57.345 0.171 0.000 1.211 85 W CB 0.559 30.107 29.460 0.146 0.000 1.305 85 W HN 0.280 nan 8.180 nan 0.000 0.476 86 L N 5.153 126.599 121.223 0.371 0.000 2.318 86 L HA 0.530 4.872 4.340 0.003 0.000 0.277 86 L C -1.058 175.949 176.870 0.228 0.000 1.008 86 L CA -0.734 54.267 54.840 0.268 0.000 0.846 86 L CB 0.545 42.687 42.059 0.138 0.000 1.220 86 L HN 0.265 nan 8.230 nan 0.000 0.423 87 L N 4.434 125.807 121.223 0.249 0.000 2.265 87 L HA 0.397 4.739 4.340 0.003 0.000 0.288 87 L C -0.319 176.683 176.870 0.220 0.000 1.058 87 L CA -0.444 54.544 54.840 0.247 0.000 0.809 87 L CB 1.159 43.405 42.059 0.311 0.000 1.179 87 L HN 0.542 nan 8.230 nan 0.000 0.429 88 D N 3.217 123.750 120.400 0.221 0.000 2.396 88 D HA 0.355 4.997 4.640 0.003 0.000 0.225 88 D C 1.001 177.434 176.300 0.222 0.000 1.121 88 D CA 0.222 54.344 54.000 0.203 0.000 0.853 88 D CB 1.268 42.233 40.800 0.275 0.000 1.043 88 D HN 0.724 nan 8.370 nan 0.000 0.500 89 G N 3.394 112.318 108.800 0.207 0.000 2.148 89 G HA2 -0.258 3.704 3.960 0.003 0.000 0.254 89 G HA3 -0.258 3.704 3.960 0.003 0.000 0.254 89 G C -0.038 175.020 174.900 0.263 0.000 0.981 89 G CA 0.352 45.578 45.100 0.209 0.000 0.670 89 G HN 0.516 nan 8.290 nan 0.000 0.528 90 F N 1.728 121.753 119.950 0.125 0.000 2.561 90 F HA 0.658 5.187 4.527 0.003 0.000 0.313 90 F C -2.385 173.496 175.800 0.136 0.000 1.126 90 F CA -2.496 55.576 58.000 0.119 0.000 0.918 90 F CB 2.431 41.494 39.000 0.106 0.000 1.199 90 F HN -0.069 nan 8.300 nan 0.000 0.444 91 P HA 0.260 nan 4.420 nan 0.000 0.276 91 P C -0.231 176.891 177.300 -0.296 0.000 1.235 91 P CA -0.085 62.499 63.100 -0.860 0.000 0.772 91 P CB 1.561 32.928 31.700 -0.555 0.000 0.871 92 R N 0.898 121.250 120.500 -0.247 0.000 2.080 92 R HA 0.046 4.388 4.340 0.003 0.000 0.222 92 R C 1.071 177.313 176.300 -0.096 0.000 1.107 92 R CA 1.252 57.311 56.100 -0.068 0.000 0.980 92 R CB -0.016 30.294 30.300 0.016 0.000 0.879 92 R HN 0.638 nan 8.270 nan 0.000 0.439 93 T N -2.833 111.648 114.554 -0.121 0.000 2.942 93 T HA 0.192 4.544 4.350 0.003 0.000 0.289 93 T C 0.798 175.430 174.700 -0.114 0.000 1.044 93 T CA -0.861 61.180 62.100 -0.098 0.000 1.023 93 T CB 1.745 70.576 68.868 -0.061 0.000 1.123 93 T HN -0.038 nan 8.240 nan 0.000 0.512 94 L N 1.762 122.926 121.223 -0.097 0.000 2.093 94 L HA 0.234 4.576 4.340 0.003 0.000 0.208 94 L C 2.461 179.281 176.870 -0.083 0.000 1.085 94 L CA 2.474 57.251 54.840 -0.104 0.000 0.755 94 L CB -1.218 40.785 42.059 -0.094 0.000 0.904 94 L HN 0.979 nan 8.230 nan 0.000 0.435 95 G N -1.452 107.315 108.800 -0.054 0.000 2.418 95 G HA2 -0.272 3.690 3.960 0.003 0.000 0.217 95 G HA3 -0.272 3.690 3.960 0.003 0.000 0.217 95 G C 1.450 176.344 174.900 -0.011 0.000 1.158 95 G CA 0.715 45.801 45.100 -0.023 0.000 0.771 95 G HN 0.519 nan 8.290 nan 0.000 0.545 96 Q N 0.175 119.953 119.800 -0.037 0.000 2.096 96 Q HA -0.087 4.255 4.340 0.003 0.000 0.204 96 Q C 3.002 178.935 176.000 -0.111 0.000 0.982 96 Q CA 1.375 57.134 55.803 -0.073 0.000 0.850 96 Q CB -0.281 28.295 28.738 -0.271 0.000 0.901 96 Q HN 0.495 nan 8.270 nan 0.000 0.422 97 A N 1.208 123.952 122.820 -0.126 0.000 1.898 97 A HA -0.225 4.097 4.320 0.003 0.000 0.216 97 A C 1.822 179.404 177.584 -0.002 0.000 1.181 97 A CA 1.452 53.459 52.037 -0.051 0.000 0.620 97 A CB -0.387 18.532 19.000 -0.136 0.000 0.819 97 A HN 0.340 nan 8.150 nan 0.000 0.442 98 E N -0.174 120.010 120.200 -0.027 0.000 2.110 98 E HA -0.133 4.219 4.350 0.003 0.000 0.193 98 E C 2.306 178.935 176.600 0.048 0.000 0.988 98 E CA 0.939 57.339 56.400 -0.002 0.000 0.804 98 E CB -0.295 29.394 29.700 -0.017 0.000 0.745 98 E HN 0.625 nan 8.360 nan 0.000 0.458 99 A N 1.357 124.218 122.820 0.069 0.000 1.902 99 A HA -0.162 4.159 4.320 0.003 0.000 0.217 99 A C 2.178 179.854 177.584 0.153 0.000 1.181 99 A CA 1.006 53.108 52.037 0.110 0.000 0.623 99 A CB -0.514 18.569 19.000 0.138 0.000 0.818 99 A HN 0.219 nan 8.150 nan 0.000 0.443 100 L N 0.161 121.501 121.223 0.194 0.000 2.083 100 L HA -0.148 4.194 4.340 0.003 0.000 0.209 100 L C 1.251 178.258 176.870 0.229 0.000 1.083 100 L CA 2.334 57.331 54.840 0.262 0.000 0.752 100 L CB -0.594 41.651 42.059 0.311 0.000 0.899 100 L HN 0.335 nan 8.230 nan 0.000 0.433 101 D N -0.515 119.989 120.400 0.172 0.000 2.312 101 D HA -0.132 4.510 4.640 0.003 0.000 0.211 101 D C 1.973 178.342 176.300 0.114 0.000 0.964 101 D CA 0.788 54.875 54.000 0.145 0.000 0.877 101 D CB 0.022 40.883 40.800 0.103 0.000 0.924 101 D HN 0.430 nan 8.370 nan 0.000 0.515 102 K N 0.341 120.806 120.400 0.109 0.000 2.288 102 K HA 0.038 4.359 4.320 0.003 0.000 0.201 102 K C 2.045 178.707 176.600 0.104 0.000 1.048 102 K CA 0.529 56.870 56.287 0.089 0.000 0.956 102 K CB 0.211 32.757 32.500 0.077 0.000 0.746 102 K HN 0.316 nan 8.250 nan 0.000 0.461 103 I N -3.149 117.511 120.570 0.150 0.000 4.070 103 I HA 0.185 4.357 4.170 0.003 0.000 0.328 103 I C 0.494 176.721 176.117 0.182 0.000 1.298 103 I CA -0.714 60.695 61.300 0.181 0.000 1.173 103 I CB 0.391 38.534 38.000 0.239 0.000 1.051 103 I HN 0.011 nan 8.210 nan 0.000 0.409 104 C N -0.155 119.239 119.300 0.158 0.000 3.321 104 C HA 0.845 5.307 4.460 0.003 0.000 0.329 104 C C -0.106 174.924 174.990 0.066 0.000 1.394 104 C CA 0.140 59.197 59.018 0.066 0.000 1.291 104 C CB 0.897 28.670 27.740 0.055 0.000 1.606 104 C HN 0.437 nan 8.230 nan 0.000 0.463 105 E N 0.372 120.578 120.200 0.009 0.000 2.081 105 E HA 0.583 4.935 4.350 0.003 0.000 0.276 105 E C -0.533 176.079 176.600 0.020 0.000 0.950 105 E CA -0.484 55.932 56.400 0.028 0.000 0.776 105 E CB 1.149 30.851 29.700 0.002 0.000 1.094 105 E HN 1.149 nan 8.360 nan 0.000 0.402 106 V N 3.795 123.750 119.914 0.068 0.000 2.479 106 V HA 0.058 4.180 4.120 0.003 0.000 0.281 106 V C 0.490 176.568 176.094 -0.027 0.000 1.031 106 V CA 0.045 62.356 62.300 0.019 0.000 1.038 106 V CB 0.986 32.794 31.823 -0.025 0.000 0.981 106 V HN 0.894 nan 8.190 nan 0.000 0.478 107 D N 3.781 124.146 120.400 -0.059 0.000 2.355 107 D HA 0.145 4.787 4.640 0.003 0.000 0.206 107 D C 0.118 176.358 176.300 -0.100 0.000 1.010 107 D CA 0.363 54.320 54.000 -0.072 0.000 0.875 107 D CB 1.164 41.911 40.800 -0.088 0.000 0.966 107 D HN 0.341 nan 8.370 nan 0.000 0.512 108 L N 1.112 122.252 121.223 -0.138 0.000 2.580 108 L HA 0.305 4.647 4.340 0.003 0.000 0.266 108 L C -1.797 174.980 176.870 -0.155 0.000 0.955 108 L CA -0.684 54.060 54.840 -0.159 0.000 0.886 108 L CB 2.241 44.115 42.059 -0.309 0.000 1.263 108 L HN -0.330 nan 8.230 nan 0.000 0.406 109 V N 6.315 126.168 119.914 -0.102 0.000 2.483 109 V HA 0.546 4.668 4.120 0.003 0.000 0.297 109 V C -0.103 176.029 176.094 0.062 0.000 1.027 109 V CA -0.437 61.807 62.300 -0.092 0.000 0.855 109 V CB 1.781 33.457 31.823 -0.245 0.000 0.995 109 V HN 0.608 nan 8.190 nan 0.000 0.424 110 I N 3.316 123.945 120.570 0.098 0.000 2.339 110 I HA 0.444 4.616 4.170 0.003 0.000 0.290 110 I C 0.190 176.421 176.117 0.190 0.000 0.994 110 I CA -0.069 61.346 61.300 0.191 0.000 1.191 110 I CB 1.832 39.956 38.000 0.206 0.000 1.343 110 I HN 0.588 nan 8.210 nan 0.000 0.458 111 S N 7.201 123.031 115.700 0.216 0.000 2.437 111 S HA 0.586 5.057 4.470 0.003 0.000 0.305 111 S C -0.483 174.242 174.600 0.208 0.000 1.109 111 S CA -0.662 57.658 58.200 0.200 0.000 1.099 111 S CB 0.658 63.972 63.200 0.190 0.000 1.004 111 S HN 0.455 nan 8.310 nan 0.000 0.475 112 L N 5.378 126.703 121.223 0.170 0.000 2.288 112 L HA 0.438 4.780 4.340 0.003 0.000 0.283 112 L C -0.215 176.740 176.870 0.142 0.000 1.072 112 L CA -0.536 54.398 54.840 0.157 0.000 0.862 112 L CB 0.153 42.256 42.059 0.072 0.000 1.245 112 L HN 0.535 nan 8.230 nan 0.000 0.432 113 N N 3.999 122.800 118.700 0.169 0.000 3.040 113 N HA 0.232 4.974 4.740 0.003 0.000 0.305 113 N C -0.116 175.456 175.510 0.104 0.000 1.611 113 N CA -0.461 52.664 53.050 0.124 0.000 1.049 113 N CB 0.538 39.094 38.487 0.115 0.000 1.342 113 N HN 0.345 nan 8.380 nan 0.000 0.497 114 I N 1.375 122.019 120.570 0.124 0.000 2.741 114 I HA 0.041 4.213 4.170 0.003 0.000 0.288 114 I C -1.752 174.409 176.117 0.074 0.000 1.192 114 I CA -2.116 59.250 61.300 0.109 0.000 1.426 114 I CB -0.776 37.282 38.000 0.096 0.000 1.367 114 I HN -0.017 nan 8.210 nan 0.000 0.563 115 P HA -0.057 nan 4.420 nan 0.000 0.265 115 P C 0.800 178.155 177.300 0.091 0.000 1.187 115 P CA -0.005 63.136 63.100 0.068 0.000 0.766 115 P CB 0.388 32.106 31.700 0.029 0.000 0.820 116 F N 3.943 123.898 119.950 0.009 0.000 2.091 116 F HA -0.248 4.280 4.527 0.003 0.000 0.299 116 F C 1.843 177.647 175.800 0.006 0.000 1.103 116 F CA 1.784 59.789 58.000 0.008 0.000 1.228 116 F CB -0.344 38.663 39.000 0.011 0.000 0.984 116 F HN 0.270 nan 8.300 nan 0.000 0.477 117 E N 0.155 120.232 120.200 -0.206 0.000 2.147 117 E HA -0.214 4.138 4.350 0.003 0.000 0.199 117 E C 2.229 178.684 176.600 -0.242 0.000 1.005 117 E CA 2.065 58.300 56.400 -0.275 0.000 0.810 117 E CB -0.968 28.695 29.700 -0.061 0.000 0.736 117 E HN 0.479 nan 8.360 nan 0.000 0.460 118 T N 1.642 116.112 114.554 -0.140 0.000 2.812 118 T HA -0.026 4.326 4.350 0.003 0.000 0.264 118 T C 2.150 176.776 174.700 -0.123 0.000 1.042 118 T CA 0.629 62.673 62.100 -0.093 0.000 1.140 118 T CB -0.169 68.684 68.868 -0.026 0.000 0.870 118 T HN 0.094 nan 8.240 nan 0.000 0.445 119 L N 1.219 122.355 121.223 -0.145 0.000 2.131 119 L HA -0.104 4.238 4.340 0.003 0.000 0.210 119 L C 2.652 179.398 176.870 -0.207 0.000 1.092 119 L CA 1.425 56.183 54.840 -0.136 0.000 0.759 119 L CB -0.554 41.461 42.059 -0.074 0.000 0.903 119 L HN 0.390 nan 8.230 nan 0.000 0.435 120 K N -0.507 119.651 120.400 -0.403 0.000 2.116 120 K HA -0.134 4.188 4.320 0.003 0.000 0.203 120 K C 1.452 177.918 176.600 -0.224 0.000 1.052 120 K CA 1.412 57.455 56.287 -0.406 0.000 0.952 120 K CB -0.122 31.906 32.500 -0.787 0.000 0.729 120 K HN 0.075 nan 8.250 nan 0.000 0.446 121 D N 0.841 121.126 120.400 -0.192 0.000 2.117 121 D HA -0.087 4.555 4.640 0.003 0.000 0.198 121 D C 2.016 178.283 176.300 -0.056 0.000 0.982 121 D CA 0.784 54.724 54.000 -0.099 0.000 0.828 121 D CB -0.012 40.743 40.800 -0.075 0.000 0.967 121 D HN 0.162 nan 8.370 nan 0.000 0.464 122 R N 0.506 120.969 120.500 -0.061 0.000 2.091 122 R HA -0.040 4.302 4.340 0.003 0.000 0.238 122 R C 2.437 178.722 176.300 -0.026 0.000 1.136 122 R CA 0.459 56.538 56.100 -0.034 0.000 0.959 122 R CB -1.118 29.152 30.300 -0.050 0.000 0.856 122 R HN 0.323 nan 8.270 nan 0.000 0.437 123 L N 1.377 122.568 121.223 -0.053 0.000 2.395 123 L HA -0.028 4.314 4.340 0.003 0.000 0.218 123 L C 2.113 178.952 176.870 -0.052 0.000 1.130 123 L CA 0.984 55.795 54.840 -0.049 0.000 0.826 123 L CB -0.463 41.560 42.059 -0.060 0.000 0.941 123 L HN 0.229 nan 8.230 nan 0.000 0.451 124 S N -0.291 115.383 115.700 -0.043 0.000 2.507 124 S HA -0.108 4.364 4.470 0.003 0.000 0.235 124 S C 1.653 176.267 174.600 0.024 0.000 0.988 124 S CA 0.462 58.643 58.200 -0.033 0.000 0.944 124 S CB -0.142 63.047 63.200 -0.018 0.000 0.762 124 S HN 0.438 nan 8.310 nan 0.000 0.526 125 R N 0.408 120.957 120.500 0.082 0.000 2.613 125 R HA 0.344 4.686 4.340 0.003 0.000 0.361 125 R C -0.368 176.109 176.300 0.295 0.000 1.072 125 R CA -0.275 55.968 56.100 0.238 0.000 1.089 125 R CB 0.477 30.908 30.300 0.218 0.000 1.343 125 R HN 0.242 nan 8.270 nan 0.000 0.571 126 R N 0.061 120.622 120.500 0.103 0.000 2.297 126 R HA 0.222 4.564 4.340 0.003 0.000 0.308 126 R C -1.145 175.097 176.300 -0.097 0.000 1.029 126 R CA -0.003 56.158 56.100 0.102 0.000 0.929 126 R CB 0.820 31.131 30.300 0.018 0.000 1.046 126 R HN -0.028 nan 8.270 nan 0.000 0.461 127 W N 3.488 124.849 121.300 0.103 0.000 2.936 127 W HA 0.567 5.229 4.660 0.003 0.000 0.338 127 W C -0.513 176.113 176.519 0.178 0.000 1.121 127 W CA -0.479 56.928 57.345 0.104 0.000 1.209 127 W CB 1.273 30.771 29.460 0.063 0.000 1.420 127 W HN 0.334 nan 8.180 nan 0.000 0.516 128 I N 1.653 122.420 120.570 0.328 0.000 2.865 128 I HA 0.320 4.492 4.170 0.003 0.000 0.302 128 I C -0.929 175.374 176.117 0.310 0.000 1.140 128 I CA -1.044 60.420 61.300 0.274 0.000 1.021 128 I CB 2.111 40.178 38.000 0.111 0.000 1.233 128 I HN 0.468 nan 8.210 nan 0.000 0.427 129 H N 7.796 126.993 119.070 0.211 0.000 2.685 129 H HA 0.347 4.904 4.556 0.003 0.000 0.286 129 H C -2.202 173.180 175.328 0.090 0.000 1.102 129 H CA -1.954 54.185 56.048 0.152 0.000 1.254 129 H CB 1.509 31.381 29.762 0.183 0.000 1.397 129 H HN 0.389 nan 8.280 nan 0.000 0.473 130 P HA -0.109 nan 4.420 nan 0.000 0.215 130 P C -1.383 175.776 177.300 -0.235 0.000 1.157 130 P CA 1.008 64.010 63.100 -0.163 0.000 0.874 130 P CB -0.616 31.014 31.700 -0.117 0.000 0.790 131 P HA -0.140 nan 4.420 nan 0.000 0.216 131 P C 1.637 178.872 177.300 -0.108 0.000 1.150 131 P CA 1.942 64.888 63.100 -0.256 0.000 0.837 131 P CB -0.485 31.052 31.700 -0.271 0.000 0.786 132 S N -2.937 112.737 115.700 -0.044 0.000 2.497 132 S HA 0.326 4.798 4.470 0.003 0.000 0.218 132 S C 1.708 176.353 174.600 0.075 0.000 1.023 132 S CA 0.537 58.808 58.200 0.118 0.000 0.913 132 S CB -0.684 62.703 63.200 0.312 0.000 0.800 132 S HN 0.267 nan 8.310 nan 0.000 0.505 133 G N 1.773 110.606 108.800 0.055 0.000 2.162 133 G HA2 -0.276 3.686 3.960 0.003 0.000 0.260 133 G HA3 -0.276 3.686 3.960 0.003 0.000 0.260 133 G C 0.083 175.008 174.900 0.041 0.000 0.976 133 G CA 0.016 45.138 45.100 0.037 0.000 0.655 133 G HN 0.594 nan 8.290 nan 0.000 0.533 134 R N -0.306 120.247 120.500 0.088 0.000 2.522 134 R HA 0.387 4.729 4.340 0.003 0.000 0.284 134 R C 0.045 176.298 176.300 -0.079 0.000 1.032 134 R CA 0.386 56.465 56.100 -0.035 0.000 1.049 134 R CB 1.396 31.685 30.300 -0.020 0.000 0.956 134 R HN 0.305 nan 8.270 nan 0.000 0.422 135 V N 5.426 125.168 119.914 -0.286 0.000 2.540 135 V HA 0.420 4.542 4.120 0.003 0.000 0.302 135 V C -1.552 174.319 176.094 -0.371 0.000 1.035 135 V CA -0.679 61.529 62.300 -0.154 0.000 0.873 135 V CB 1.252 33.044 31.823 -0.051 0.000 0.992 135 V HN 0.614 nan 8.190 nan 0.000 0.428 136 Y N 5.407 125.787 120.300 0.133 0.000 2.326 136 Y HA 0.488 5.040 4.550 0.003 0.000 0.331 136 Y C 0.342 176.360 175.900 0.197 0.000 0.962 136 Y CA -0.661 57.524 58.100 0.141 0.000 1.167 136 Y CB 1.441 39.963 38.460 0.103 0.000 1.148 136 Y HN 0.621 nan 8.280 nan 0.000 0.463 137 N N 4.148 123.034 118.700 0.309 0.000 2.426 137 N HA 0.194 4.936 4.740 0.003 0.000 0.257 137 N C 0.606 176.287 175.510 0.286 0.000 1.002 137 N CA 0.001 53.225 53.050 0.290 0.000 0.942 137 N CB 1.088 39.720 38.487 0.241 0.000 1.112 137 N HN 0.848 nan 8.380 nan 0.000 0.499 138 L N 1.765 123.145 121.223 0.261 0.000 2.191 138 L HA -0.087 4.255 4.340 0.003 0.000 0.212 138 L C 0.647 177.613 176.870 0.159 0.000 1.103 138 L CA 0.920 55.871 54.840 0.184 0.000 0.769 138 L CB -0.067 42.086 42.059 0.156 0.000 0.908 138 L HN 0.450 nan 8.230 nan 0.000 0.438 139 D N -1.400 119.109 120.400 0.182 0.000 2.328 139 D HA 0.008 4.650 4.640 0.003 0.000 0.221 139 D C 1.073 177.515 176.300 0.236 0.000 1.072 139 D CA 0.491 54.590 54.000 0.166 0.000 0.850 139 D CB 0.648 41.532 40.800 0.141 0.000 0.922 139 D HN 0.280 nan 8.370 nan 0.000 0.516 140 F N 0.980 120.970 119.950 0.066 0.000 1.964 140 F HA 0.102 4.631 4.527 0.003 0.000 0.248 140 F C -0.474 175.363 175.800 0.062 0.000 1.051 140 F CA -0.125 57.906 58.000 0.053 0.000 1.221 140 F CB 0.367 39.392 39.000 0.042 0.000 1.497 140 F HN -0.204 nan 8.300 nan 0.000 0.653 141 N N 2.337 121.068 118.700 0.052 0.000 2.886 141 N HA 0.304 5.046 4.740 0.003 0.000 0.285 141 N C -3.212 172.404 175.510 0.177 0.000 1.706 141 N CA -1.806 51.245 53.050 0.001 0.000 0.904 141 N CB 0.231 38.728 38.487 0.015 0.000 1.224 141 N HN 0.108 nan 8.380 nan 0.000 0.488 142 P HA 0.180 nan 4.420 nan 0.000 0.269 142 P C -2.440 174.954 177.300 0.157 0.000 1.215 142 P CA -0.623 62.566 63.100 0.147 0.000 0.780 142 P CB 0.017 31.766 31.700 0.082 0.000 0.898 143 P HA 0.054 nan 4.420 nan 0.000 0.270 143 P C 0.750 178.046 177.300 -0.006 0.000 1.223 143 P CA 0.166 63.131 63.100 -0.225 0.000 0.785 143 P CB 0.401 31.736 31.700 -0.609 0.000 0.923 144 H N -0.875 118.152 119.070 -0.071 0.000 2.387 144 H HA 0.027 4.585 4.556 0.003 0.000 0.299 144 H C 0.335 175.626 175.328 -0.062 0.000 1.090 144 H CA 0.333 56.353 56.048 -0.047 0.000 1.332 144 H CB 0.226 29.971 29.762 -0.028 0.000 1.386 144 H HN 0.076 nan 8.280 nan 0.000 0.516 145 V N 0.967 120.891 119.914 0.017 0.000 2.487 145 V HA 0.039 4.160 4.120 0.003 0.000 0.298 145 V C -0.529 175.515 176.094 -0.083 0.000 1.028 145 V CA -0.940 61.347 62.300 -0.022 0.000 0.860 145 V CB 1.629 33.432 31.823 -0.032 0.000 0.991 145 V HN 0.339 nan 8.190 nan 0.000 0.427 146 H N 3.451 122.438 119.070 -0.137 0.000 3.167 146 H HA 0.329 4.887 4.556 0.003 0.000 0.306 146 H C 1.282 176.473 175.328 -0.229 0.000 0.965 146 H CA 1.943 57.874 56.048 -0.194 0.000 1.408 146 H CB 0.465 30.130 29.762 -0.162 0.000 1.406 146 H HN 1.089 nan 8.280 nan 0.000 0.576 147 G N 3.624 111.925 108.800 -0.832 0.000 2.179 147 G HA2 -0.241 3.720 3.960 0.003 0.000 0.260 147 G HA3 -0.241 3.720 3.960 0.003 0.000 0.260 147 G C 0.350 175.018 174.900 -0.388 0.000 0.977 147 G CA 0.429 45.096 45.100 -0.722 0.000 0.641 147 G HN 0.957 nan 8.290 nan 0.000 0.533 148 I N -2.325 118.034 120.570 -0.352 0.000 2.934 148 I HA 0.771 4.942 4.170 0.003 0.000 0.306 148 I C -0.723 175.170 176.117 -0.373 0.000 1.110 148 I CA -1.314 59.831 61.300 -0.258 0.000 1.019 148 I CB 2.067 39.970 38.000 -0.162 0.000 1.227 148 I HN -0.058 nan 8.210 nan 0.000 0.434 149 D N 3.063 123.285 120.400 -0.297 0.000 2.389 149 D HA 0.089 4.730 4.640 0.003 0.000 0.247 149 D C 0.603 176.755 176.300 -0.247 0.000 1.128 149 D CA 0.259 54.064 54.000 -0.325 0.000 0.884 149 D CB 1.143 41.656 40.800 -0.477 0.000 1.194 149 D HN 0.522 nan 8.370 nan 0.000 0.441 150 D N 2.444 122.735 120.400 -0.182 0.000 2.123 150 D HA -0.135 4.506 4.640 0.003 0.000 0.196 150 D C 1.913 178.161 176.300 -0.087 0.000 0.992 150 D CA 0.934 54.839 54.000 -0.159 0.000 0.833 150 D CB 0.031 40.692 40.800 -0.233 0.000 0.954 150 D HN 0.260 nan 8.370 nan 0.000 0.455 151 V N 0.506 120.366 119.914 -0.089 0.000 2.302 151 V HA -0.139 3.982 4.120 0.003 0.000 0.243 151 V C 2.493 178.541 176.094 -0.077 0.000 1.036 151 V CA 2.161 64.421 62.300 -0.067 0.000 1.020 151 V CB -0.637 31.153 31.823 -0.055 0.000 0.657 151 V HN 0.367 nan 8.190 nan 0.000 0.453 152 T N -3.382 111.088 114.554 -0.139 0.000 3.015 152 T HA 0.310 4.662 4.350 0.003 0.000 0.250 152 T C 1.609 176.264 174.700 -0.074 0.000 1.057 152 T CA 0.937 62.980 62.100 -0.095 0.000 1.066 152 T CB 0.727 69.538 68.868 -0.096 0.000 0.959 152 T HN 0.979 nan 8.240 nan 0.000 0.488 153 G N 1.474 110.209 108.800 -0.108 0.000 2.155 153 G HA2 -0.247 3.715 3.960 0.003 0.000 0.257 153 G HA3 -0.247 3.715 3.960 0.003 0.000 0.257 153 G C -0.214 174.651 174.900 -0.058 0.000 0.983 153 G CA 0.277 45.329 45.100 -0.081 0.000 0.676 153 G HN 0.678 nan 8.290 nan 0.000 0.528 154 E N 1.006 121.177 120.200 -0.048 0.000 2.349 154 E HA 0.401 4.753 4.350 0.003 0.000 0.265 154 E C -2.222 174.410 176.600 0.052 0.000 1.064 154 E CA -1.900 54.527 56.400 0.045 0.000 0.886 154 E CB 0.820 30.630 29.700 0.184 0.000 1.036 154 E HN 0.141 nan 8.360 nan 0.000 0.413 155 P HA -0.019 nan 4.420 nan 0.000 0.268 155 P C -0.678 176.694 177.300 0.121 0.000 1.205 155 P CA 0.380 63.511 63.100 0.051 0.000 0.771 155 P CB 0.403 32.138 31.700 0.058 0.000 0.858 156 L N 2.653 123.928 121.223 0.088 0.000 2.399 156 L HA 0.550 4.892 4.340 0.003 0.000 0.266 156 L C 0.735 177.840 176.870 0.391 0.000 1.114 156 L CA -0.723 54.257 54.840 0.232 0.000 0.804 156 L CB 0.838 43.009 42.059 0.187 0.000 1.146 156 L HN 0.215 nan 8.230 nan 0.000 0.451 157 V N -0.598 119.532 119.914 0.360 0.000 3.102 157 V HA 0.485 4.607 4.120 0.003 0.000 0.312 157 V C -0.820 175.202 176.094 -0.119 0.000 1.135 157 V CA -0.956 61.461 62.300 0.194 0.000 1.022 157 V CB 1.950 33.816 31.823 0.071 0.000 1.056 157 V HN 0.773 nan 8.190 nan 0.000 0.436 158 Q N 2.457 121.967 119.800 -0.483 0.000 2.278 158 Q HA 0.410 4.752 4.340 0.003 0.000 0.257 158 Q C -0.587 175.255 176.000 -0.263 0.000 0.928 158 Q CA -0.420 55.039 55.803 -0.573 0.000 0.932 158 Q CB 1.850 30.101 28.738 -0.813 0.000 1.221 158 Q HN 0.898 nan 8.270 nan 0.000 0.434 159 Q N 0.971 120.660 119.800 -0.186 0.000 2.221 159 Q HA 0.142 4.484 4.340 0.003 0.000 0.242 159 Q C 0.482 176.427 176.000 -0.092 0.000 0.940 159 Q CA -0.418 55.323 55.803 -0.105 0.000 0.896 159 Q CB 0.970 29.668 28.738 -0.066 0.000 1.226 159 Q HN 0.729 nan 8.270 nan 0.000 0.463 160 E N 1.469 121.633 120.200 -0.061 0.000 2.160 160 E HA -0.273 4.079 4.350 0.003 0.000 0.195 160 E C 0.335 176.916 176.600 -0.031 0.000 0.991 160 E CA 1.718 58.093 56.400 -0.043 0.000 0.810 160 E CB -0.108 29.576 29.700 -0.027 0.000 0.742 160 E HN 0.686 nan 8.360 nan 0.000 0.466 161 D N 1.284 121.666 120.400 -0.030 0.000 2.221 161 D HA -0.136 4.506 4.640 0.003 0.000 0.204 161 D C 0.972 177.260 176.300 -0.020 0.000 0.982 161 D CA 1.305 55.294 54.000 -0.018 0.000 0.857 161 D CB -0.163 40.627 40.800 -0.017 0.000 0.934 161 D HN 0.289 nan 8.370 nan 0.000 0.475 162 D N -0.112 120.262 120.400 -0.042 0.000 2.349 162 D HA 0.009 4.650 4.640 0.003 0.000 0.214 162 D C 0.401 176.672 176.300 -0.049 0.000 1.063 162 D CA 0.121 54.091 54.000 -0.050 0.000 0.847 162 D CB 0.419 41.170 40.800 -0.081 0.000 0.933 162 D HN 0.090 nan 8.370 nan 0.000 0.513 163 K N 1.189 121.567 120.400 -0.037 0.000 2.202 163 K HA 0.145 4.466 4.320 0.003 0.000 0.264 163 K C -1.590 175.029 176.600 0.032 0.000 1.010 163 K CA -1.558 54.717 56.287 -0.021 0.000 0.940 163 K CB 0.849 33.335 32.500 -0.023 0.000 0.983 163 K HN -0.193 nan 8.250 nan 0.000 0.475 164 P HA -0.183 nan 4.420 nan 0.000 0.216 164 P C 1.328 178.754 177.300 0.210 0.000 1.150 164 P CA 1.821 65.022 63.100 0.169 0.000 0.837 164 P CB 0.265 32.071 31.700 0.176 0.000 0.786 165 E N 0.007 120.272 120.200 0.108 0.000 2.077 165 E HA -0.165 4.187 4.350 0.003 0.000 0.193 165 E C 2.123 178.754 176.600 0.052 0.000 0.989 165 E CA 1.658 58.095 56.400 0.062 0.000 0.800 165 E CB -1.677 28.041 29.700 0.031 0.000 0.746 165 E HN 0.287 nan 8.360 nan 0.000 0.452 166 A N 0.195 123.046 122.820 0.050 0.000 1.930 166 A HA 0.097 4.419 4.320 0.003 0.000 0.217 166 A C 2.703 180.325 177.584 0.065 0.000 1.175 166 A CA 1.579 53.640 52.037 0.040 0.000 0.627 166 A CB -0.331 18.682 19.000 0.022 0.000 0.815 166 A HN 0.430 nan 8.150 nan 0.000 0.443 167 V N -0.217 119.762 119.914 0.107 0.000 2.358 167 V HA -0.198 3.924 4.120 0.003 0.000 0.246 167 V C 3.015 179.235 176.094 0.210 0.000 1.047 167 V CA 1.839 64.233 62.300 0.156 0.000 1.035 167 V CB -1.067 30.863 31.823 0.179 0.000 0.658 167 V HN 0.590 nan 8.190 nan 0.000 0.452 168 A N -0.149 122.796 122.820 0.208 0.000 1.930 168 A HA -0.012 4.310 4.320 0.003 0.000 0.217 168 A C 2.390 179.949 177.584 -0.042 0.000 1.175 168 A CA 1.798 53.811 52.037 -0.040 0.000 0.627 168 A CB -0.609 18.185 19.000 -0.343 0.000 0.815 168 A HN 0.536 nan 8.150 nan 0.000 0.443 169 A N -0.012 122.808 122.820 -0.001 0.000 1.873 169 A HA -0.130 4.192 4.320 0.003 0.000 0.215 169 A C 2.243 179.843 177.584 0.027 0.000 1.186 169 A CA 1.395 53.432 52.037 0.000 0.000 0.616 169 A CB -0.450 18.553 19.000 0.005 0.000 0.823 169 A HN 0.523 nan 8.150 nan 0.000 0.442 170 R N -1.145 119.384 120.500 0.049 0.000 2.081 170 R HA -0.106 4.236 4.340 0.003 0.000 0.235 170 R C 2.110 178.471 176.300 0.101 0.000 1.131 170 R CA 1.387 57.527 56.100 0.068 0.000 0.960 170 R CB -0.587 29.750 30.300 0.062 0.000 0.856 170 R HN 0.485 nan 8.270 nan 0.000 0.436 171 L N 1.012 122.297 121.223 0.103 0.000 2.012 171 L HA -0.223 4.119 4.340 0.003 0.000 0.210 171 L C 2.520 179.469 176.870 0.131 0.000 1.073 171 L CA 1.733 56.654 54.840 0.134 0.000 0.748 171 L CB -0.305 41.837 42.059 0.139 0.000 0.891 171 L HN -0.142 nan 8.230 nan 0.000 0.431 172 R N -0.918 119.613 120.500 0.053 0.000 2.081 172 R HA -0.129 4.212 4.340 0.003 0.000 0.235 172 R C 2.248 178.568 176.300 0.033 0.000 1.131 172 R CA 1.677 57.791 56.100 0.024 0.000 0.960 172 R CB -1.180 29.107 30.300 -0.021 0.000 0.856 172 R HN 0.692 nan 8.270 nan 0.000 0.436 173 Q N -1.061 118.767 119.800 0.047 0.000 2.084 173 Q HA -0.186 4.155 4.340 0.003 0.000 0.202 173 Q C 2.079 178.108 176.000 0.048 0.000 0.978 173 Q CA 2.182 58.008 55.803 0.039 0.000 0.844 173 Q CB -0.376 28.390 28.738 0.047 0.000 0.898 173 Q HN 0.641 nan 8.270 nan 0.000 0.426 174 Y N 1.697 122.005 120.300 0.014 0.000 2.114 174 Y HA -0.237 4.315 4.550 0.003 0.000 0.284 174 Y C 1.906 177.817 175.900 0.018 0.000 1.143 174 Y CA 1.687 59.799 58.100 0.021 0.000 1.135 174 Y CB 0.033 38.512 38.460 0.032 0.000 0.980 174 Y HN -0.129 nan 8.280 nan 0.000 0.499 175 K N -0.052 120.333 120.400 -0.025 0.000 2.147 175 K HA -0.169 4.152 4.320 0.003 0.000 0.205 175 K C 1.601 178.118 176.600 -0.139 0.000 1.049 175 K CA 1.427 57.658 56.287 -0.093 0.000 0.936 175 K CB -0.180 32.355 32.500 0.058 0.000 0.722 175 K HN 0.370 nan 8.250 nan 0.000 0.446 176 D N 0.276 120.616 120.400 -0.100 0.000 2.149 176 D HA -0.131 4.510 4.640 0.003 0.000 0.198 176 D C 1.849 178.075 176.300 -0.124 0.000 0.990 176 D CA 0.983 54.929 54.000 -0.088 0.000 0.839 176 D CB -0.062 40.705 40.800 -0.056 0.000 0.948 176 D HN -0.031 nan 8.370 nan 0.000 0.460 177 V N 0.908 120.713 119.914 -0.182 0.000 2.346 177 V HA -0.072 4.050 4.120 0.003 0.000 0.244 177 V C 2.430 178.380 176.094 -0.240 0.000 1.037 177 V CA 1.508 63.694 62.300 -0.189 0.000 1.029 177 V CB -0.636 31.082 31.823 -0.176 0.000 0.663 177 V HN 0.159 nan 8.190 nan 0.000 0.454 178 A N -0.300 122.276 122.820 -0.407 0.000 2.015 178 A HA -0.187 4.135 4.320 0.003 0.000 0.219 178 A C 2.309 179.798 177.584 -0.158 0.000 1.163 178 A CA 1.790 53.615 52.037 -0.354 0.000 0.646 178 A CB -0.427 18.180 19.000 -0.655 0.000 0.806 178 A HN 0.480 nan 8.150 nan 0.000 0.448 179 K N -0.100 120.219 120.400 -0.134 0.000 2.032 179 K HA -0.132 4.190 4.320 0.003 0.000 0.209 179 K C -0.936 175.627 176.600 -0.060 0.000 1.048 179 K CA 1.663 57.909 56.287 -0.068 0.000 0.927 179 K CB -0.878 31.587 32.500 -0.057 0.000 0.712 179 K HN 0.308 nan 8.250 nan 0.000 0.441 180 P HA -0.144 nan 4.420 nan 0.000 0.215 180 P C 1.431 178.667 177.300 -0.107 0.000 1.153 180 P CA 1.029 64.078 63.100 -0.084 0.000 0.853 180 P CB 0.060 31.708 31.700 -0.087 0.000 0.788 181 V N -0.238 119.616 119.914 -0.100 0.000 2.358 181 V HA -0.207 3.915 4.120 0.003 0.000 0.246 181 V C 2.386 178.467 176.094 -0.021 0.000 1.047 181 V CA 1.463 63.700 62.300 -0.105 0.000 1.035 181 V CB -1.081 30.731 31.823 -0.018 0.000 0.658 181 V HN 0.030 nan 8.190 nan 0.000 0.452 182 I N 0.030 120.621 120.570 0.034 0.000 2.163 182 I HA -0.171 4.001 4.170 0.003 0.000 0.243 182 I C 2.657 178.802 176.117 0.047 0.000 1.085 182 I CA 1.593 62.945 61.300 0.087 0.000 1.347 182 I CB -1.184 36.856 38.000 0.067 0.000 1.044 182 I HN 0.384 nan 8.210 nan 0.000 0.408 183 E N 0.349 120.542 120.200 -0.011 0.000 2.077 183 E HA -0.209 4.143 4.350 0.003 0.000 0.193 183 E C 2.196 178.762 176.600 -0.056 0.000 0.989 183 E CA 0.792 57.175 56.400 -0.027 0.000 0.800 183 E CB -0.530 29.146 29.700 -0.040 0.000 0.746 183 E HN 0.323 nan 8.360 nan 0.000 0.452 184 L N 0.312 121.454 121.223 -0.135 0.000 1.989 184 L HA -0.225 4.117 4.340 0.003 0.000 0.211 184 L C 2.214 178.970 176.870 -0.190 0.000 1.071 184 L CA 1.766 56.466 54.840 -0.234 0.000 0.749 184 L CB -0.653 41.140 42.059 -0.444 0.000 0.890 184 L HN 0.054 nan 8.230 nan 0.000 0.431 185 Y N -0.271 120.026 120.300 -0.006 0.000 2.337 185 Y HA -0.112 4.439 4.550 0.003 0.000 0.293 185 Y C 2.579 178.473 175.900 -0.011 0.000 1.123 185 Y CA 1.203 59.302 58.100 -0.002 0.000 1.201 185 Y CB -0.650 37.817 38.460 0.011 0.000 1.011 185 Y HN 0.240 nan 8.280 nan 0.000 0.545 186 K N 0.509 120.982 120.400 0.122 0.000 2.063 186 K HA -0.196 4.126 4.320 0.003 0.000 0.208 186 K C 2.179 178.795 176.600 0.027 0.000 1.048 186 K CA 1.803 58.122 56.287 0.053 0.000 0.928 186 K CB -0.170 32.348 32.500 0.031 0.000 0.713 186 K HN 0.408 nan 8.250 nan 0.000 0.442 187 S N 0.290 116.000 115.700 0.017 0.000 2.423 187 S HA -0.073 4.399 4.470 0.003 0.000 0.231 187 S C 1.662 176.270 174.600 0.013 0.000 1.014 187 S CA 0.553 58.754 58.200 0.002 0.000 0.965 187 S CB -0.204 62.986 63.200 -0.016 0.000 0.785 187 S HN 0.337 nan 8.310 nan 0.000 0.495 188 R N 0.953 121.478 120.500 0.041 0.000 2.310 188 R HA 0.242 4.583 4.340 0.003 0.000 0.202 188 R C 1.397 177.718 176.300 0.035 0.000 0.933 188 R CA 0.385 56.515 56.100 0.050 0.000 1.054 188 R CB -0.353 30.010 30.300 0.105 0.000 0.985 188 R HN 0.582 nan 8.270 nan 0.000 0.489 189 G N 1.233 110.043 108.800 0.017 0.000 2.176 189 G HA2 -0.268 3.693 3.960 0.003 0.000 0.252 189 G HA3 -0.268 3.693 3.960 0.003 0.000 0.252 189 G C 0.596 175.478 174.900 -0.030 0.000 1.024 189 G CA 0.452 45.542 45.100 -0.016 0.000 0.755 189 G HN 0.336 nan 8.290 nan 0.000 0.507 190 V N -2.990 116.923 119.914 -0.003 0.000 3.528 190 V HA 0.727 4.848 4.120 0.003 0.000 0.294 190 V C 0.695 176.774 176.094 -0.025 0.000 1.404 190 V CA 0.384 62.677 62.300 -0.011 0.000 1.065 190 V CB 0.586 32.409 31.823 -0.000 0.000 0.904 190 V HN 0.654 nan 8.190 nan 0.000 0.435 191 L N 2.000 123.175 121.223 -0.081 0.000 2.295 191 L HA 0.637 4.979 4.340 0.003 0.000 0.285 191 L C -0.630 176.099 176.870 -0.235 0.000 1.035 191 L CA -0.143 54.672 54.840 -0.042 0.000 0.806 191 L CB 0.903 42.985 42.059 0.039 0.000 1.214 191 L HN 0.290 nan 8.230 nan 0.000 0.426 192 H N 4.981 124.094 119.070 0.071 0.000 2.589 192 H HA 0.378 4.936 4.556 0.003 0.000 0.335 192 H C -1.084 174.382 175.328 0.229 0.000 1.019 192 H CA -0.619 55.516 56.048 0.145 0.000 1.213 192 H CB 1.702 31.530 29.762 0.111 0.000 1.472 192 H HN 0.598 nan 8.280 nan 0.000 0.508 193 Q N 2.926 122.904 119.800 0.297 0.000 2.348 193 Q HA 0.180 4.522 4.340 0.003 0.000 0.265 193 Q C -0.741 175.376 176.000 0.194 0.000 0.998 193 Q CA -0.746 55.197 55.803 0.234 0.000 0.831 193 Q CB 2.288 31.103 28.738 0.127 0.000 1.251 193 Q HN 0.416 nan 8.270 nan 0.000 0.456 194 F N 2.614 122.529 119.950 -0.059 0.000 2.472 194 F HA 0.076 4.605 4.527 0.003 0.000 0.364 194 F C 0.530 176.236 175.800 -0.156 0.000 1.090 194 F CA 0.129 57.907 58.000 -0.370 0.000 1.188 194 F CB 0.739 39.405 39.000 -0.556 0.000 1.105 194 F HN 0.499 nan 8.300 nan 0.000 0.536 195 S N 3.123 118.464 115.700 -0.599 0.000 2.749 195 S HA 0.369 4.841 4.470 0.003 0.000 0.246 195 S C 0.596 174.863 174.600 -0.554 0.000 1.023 195 S CA -0.241 57.728 58.200 -0.385 0.000 1.012 195 S CB -0.195 62.896 63.200 -0.182 0.000 0.942 195 S HN 0.789 nan 8.310 nan 0.000 0.531 196 G N 1.612 109.673 108.800 -1.232 0.000 2.634 196 G HA2 0.386 4.348 3.960 0.003 0.000 0.255 196 G HA3 0.386 4.348 3.960 0.003 0.000 0.255 196 G C 0.869 175.626 174.900 -0.238 0.000 1.205 196 G CA 0.145 44.784 45.100 -0.769 0.000 0.884 196 G HN 0.371 nan 8.290 nan 0.000 0.549 197 T N -2.158 112.345 114.554 -0.085 0.000 3.057 197 T HA 0.124 4.475 4.350 0.003 0.000 0.254 197 T C 0.599 175.350 174.700 0.085 0.000 1.094 197 T CA 0.465 62.573 62.100 0.013 0.000 1.088 197 T CB 0.057 68.921 68.868 -0.007 0.000 0.934 197 T HN 0.533 nan 8.240 nan 0.000 0.497 198 E N 2.531 122.816 120.200 0.141 0.000 2.014 198 E HA 0.288 4.640 4.350 0.003 0.000 0.275 198 E C 0.874 177.599 176.600 0.209 0.000 0.997 198 E CA -0.294 56.197 56.400 0.151 0.000 0.804 198 E CB 1.162 30.940 29.700 0.129 0.000 1.090 198 E HN 0.411 nan 8.360 nan 0.000 0.401 199 T N -0.286 114.345 114.554 0.128 0.000 2.995 199 T HA -0.186 4.166 4.350 0.003 0.000 0.269 199 T C 1.435 176.142 174.700 0.011 0.000 1.091 199 T CA 0.835 62.971 62.100 0.060 0.000 1.128 199 T CB -0.180 68.703 68.868 0.026 0.000 0.891 199 T HN 0.438 nan 8.240 nan 0.000 0.492 200 N N 1.456 120.188 118.700 0.053 0.000 2.520 200 N HA -0.113 4.629 4.740 0.003 0.000 0.185 200 N C 1.319 176.880 175.510 0.086 0.000 1.068 200 N CA 0.552 53.643 53.050 0.067 0.000 0.911 200 N CB -0.166 38.366 38.487 0.074 0.000 0.961 200 N HN 0.279 nan 8.380 nan 0.000 0.446 201 K N 0.619 121.071 120.400 0.086 0.000 2.393 201 K HA 0.234 4.556 4.320 0.003 0.000 0.193 201 K C 1.913 178.492 176.600 -0.035 0.000 1.026 201 K CA -0.213 56.141 56.287 0.112 0.000 1.064 201 K CB 0.170 32.819 32.500 0.249 0.000 0.833 201 K HN 0.290 nan 8.250 nan 0.000 0.521 202 I N 0.298 120.685 120.570 -0.305 0.000 2.208 202 I HA -0.293 3.879 4.170 0.003 0.000 0.245 202 I C 2.396 178.500 176.117 -0.021 0.000 1.097 202 I CA 1.394 62.385 61.300 -0.514 0.000 1.363 202 I CB -0.270 37.412 38.000 -0.531 0.000 1.051 202 I HN 0.361 nan 8.210 nan 0.000 0.413 203 W N 3.720 124.973 121.300 -0.077 0.000 2.353 203 W HA -0.136 4.526 4.660 0.002 0.000 0.319 203 W C -0.764 175.812 176.519 0.096 0.000 1.207 203 W CA 1.370 58.721 57.345 0.010 0.000 1.291 203 W CB -1.465 27.988 29.460 -0.012 0.000 1.159 203 W HN 0.047 nan 8.180 nan 0.000 0.478 204 P HA -0.244 nan 4.420 nan 0.000 0.218 204 P C 1.448 178.706 177.300 -0.071 0.000 1.149 204 P CA 1.699 64.614 63.100 -0.309 0.000 0.817 204 P CB -0.766 30.850 31.700 -0.141 0.000 0.785 205 Y N 1.282 121.541 120.300 -0.068 0.000 2.128 205 Y HA -0.216 4.336 4.550 0.003 0.000 0.284 205 Y C 2.230 178.124 175.900 -0.010 0.000 1.154 205 Y CA 1.583 59.690 58.100 0.012 0.000 1.149 205 Y CB -0.883 37.642 38.460 0.109 0.000 0.976 205 Y HN -0.296 nan 8.280 nan 0.000 0.505 206 V N -0.420 119.584 119.914 0.150 0.000 2.358 206 V HA -0.297 3.825 4.120 0.003 0.000 0.246 206 V C 2.021 178.149 176.094 0.057 0.000 1.047 206 V CA 2.112 64.488 62.300 0.127 0.000 1.035 206 V CB -1.145 30.822 31.823 0.239 0.000 0.658 206 V HN 0.601 nan 8.190 nan 0.000 0.452 207 Y N 2.064 122.200 120.300 -0.273 0.000 2.181 207 Y HA -0.302 4.250 4.550 0.003 0.000 0.288 207 Y C 2.822 178.654 175.900 -0.113 0.000 1.146 207 Y CA 2.215 60.133 58.100 -0.305 0.000 1.164 207 Y CB -0.278 37.698 38.460 -0.807 0.000 0.982 207 Y HN 0.452 nan 8.280 nan 0.000 0.515 208 T N -1.624 112.944 114.554 0.024 0.000 2.904 208 T HA -0.151 4.201 4.350 0.003 0.000 0.267 208 T C 1.844 176.426 174.700 -0.196 0.000 1.059 208 T CA 1.411 63.488 62.100 -0.038 0.000 1.137 208 T CB -0.740 68.101 68.868 -0.045 0.000 0.879 208 T HN 0.406 nan 8.240 nan 0.000 0.467 209 L N -1.007 120.040 121.223 -0.293 0.000 2.156 209 L HA 0.139 4.481 4.340 0.003 0.000 0.208 209 L C 2.393 178.948 176.870 -0.524 0.000 1.095 209 L CA 1.150 55.715 54.840 -0.458 0.000 0.770 209 L CB -0.507 41.183 42.059 -0.614 0.000 0.914 209 L HN 0.183 nan 8.230 nan 0.000 0.439 210 F N -0.721 118.911 119.950 -0.531 0.000 2.234 210 F HA -0.106 4.422 4.527 0.002 0.000 0.296 210 F C 2.700 178.073 175.800 -0.712 0.000 1.089 210 F CA 0.969 58.505 58.000 -0.773 0.000 1.343 210 F CB -0.312 37.911 39.000 -1.295 0.000 1.040 210 F HN -0.098 nan 8.300 nan 0.000 0.498 211 S N -0.177 115.323 115.700 -0.334 0.000 2.442 211 S HA -0.204 4.267 4.470 0.003 0.000 0.236 211 S C 1.972 176.509 174.600 -0.105 0.000 1.007 211 S CA 0.918 59.058 58.200 -0.100 0.000 0.965 211 S CB -0.589 62.594 63.200 -0.028 0.000 0.773 211 S HN 0.452 nan 8.310 nan 0.000 0.504 212 N N 0.509 119.104 118.700 -0.176 0.000 2.396 212 N HA -0.088 4.654 4.740 0.003 0.000 0.180 212 N C 1.312 176.727 175.510 -0.157 0.000 1.028 212 N CA 0.775 53.734 53.050 -0.152 0.000 0.893 212 N CB 0.104 38.482 38.487 -0.181 0.000 0.967 212 N HN 0.232 nan 8.380 nan 0.000 0.440 213 K N -0.175 120.094 120.400 -0.218 0.000 2.190 213 K HA 0.217 4.539 4.320 0.003 0.000 0.202 213 K C 0.496 177.006 176.600 -0.150 0.000 1.045 213 K CA 0.291 56.455 56.287 -0.204 0.000 0.976 213 K CB 0.831 33.151 32.500 -0.300 0.000 0.849 213 K HN 0.096 nan 8.250 nan 0.000 0.468 214 I N 1.572 122.049 120.570 -0.155 0.000 2.730 214 I HA 0.173 4.345 4.170 0.003 0.000 0.298 214 I C -0.322 175.847 176.117 0.086 0.000 1.089 214 I CA -0.703 60.549 61.300 -0.080 0.000 1.041 214 I CB 1.810 39.700 38.000 -0.182 0.000 1.235 214 I HN -0.122 nan 8.210 nan 0.000 0.423 215 T N 6.205 120.823 114.554 0.106 0.000 2.814 215 T HA 0.296 4.647 4.350 0.003 0.000 0.297 215 T C -2.285 172.508 174.700 0.155 0.000 0.956 215 T CA -0.843 61.331 62.100 0.123 0.000 1.123 215 T CB 0.381 69.287 68.868 0.063 0.000 0.902 215 T HN 0.292 nan 8.240 nan 0.000 0.528 216 P HA 0.161 nan 4.420 nan 0.000 0.269 216 P C -0.012 177.162 177.300 -0.210 0.000 1.217 216 P CA -0.247 62.584 63.100 -0.448 0.000 0.783 216 P CB 0.364 31.800 31.700 -0.439 0.000 0.898 217 I N 1.020 121.444 120.570 -0.244 0.000 3.257 217 I HA 0.101 4.273 4.170 0.003 0.000 0.325 217 I C 0.869 176.932 176.117 -0.089 0.000 1.287 217 I CA 0.065 61.301 61.300 -0.106 0.000 1.263 217 I CB -0.997 36.965 38.000 -0.065 0.000 1.550 217 I HN 0.479 nan 8.210 nan 0.000 0.505 218 Q N 2.140 121.892 119.800 -0.080 0.000 2.372 218 Q HA -0.257 4.085 4.340 0.003 0.000 0.333 218 Q C 0.444 176.431 176.000 -0.022 0.000 1.285 218 Q CA 0.659 56.443 55.803 -0.032 0.000 0.983 218 Q CB -0.608 28.119 28.738 -0.017 0.000 1.229 218 Q HN 0.819 nan 8.270 nan 0.000 0.442 219 S N -0.383 115.303 115.700 -0.023 0.000 2.565 219 S HA 0.557 5.029 4.470 0.003 0.000 0.274 219 S C 0.913 175.512 174.600 -0.001 0.000 1.309 219 S CA 0.013 58.207 58.200 -0.010 0.000 1.043 219 S CB 0.837 nan 63.200 nan 0.000 0.939 219 S HN 0.524 nan 8.310 nan 0.000 0.504 220 K N 0.489 120.887 120.400 -0.004 0.000 2.525 220 K HA 0.400 4.721 4.320 0.003 0.000 0.192 220 K C 1.398 177.998 176.600 0.000 0.000 1.029 220 K CA 1.333 57.617 56.287 -0.005 0.000 1.029 220 K CB -1.322 31.174 32.500 -0.007 0.000 0.814 220 K HN 0.997 nan 8.250 nan 0.000 0.503 221 E N -0.012 120.191 120.200 0.005 0.000 2.445 221 E HA 0.514 4.866 4.350 0.003 0.000 0.189 221 E C 2.013 178.639 176.600 0.043 0.000 1.069 221 E CA 0.757 57.158 56.400 0.001 0.000 0.871 221 E CB -0.608 29.078 29.700 -0.023 0.000 0.991 221 E HN 0.726 nan 8.360 nan 0.000 0.481 222 A N -0.820 122.052 122.820 0.087 0.000 1.897 222 A HA 0.349 4.671 4.320 0.003 0.000 0.215 222 A C 1.576 179.286 177.584 0.210 0.000 1.181 222 A CA 1.694 53.848 52.037 0.195 0.000 0.620 222 A CB -0.131 18.803 19.000 -0.109 0.000 0.821 222 A HN 1.342 nan 8.150 nan 0.000 0.443 223 Y N 0.466 120.805 120.300 0.064 0.000 2.662 223 Y HA 0.631 5.183 4.550 0.003 0.000 0.358 223 Y C -0.336 175.582 175.900 0.031 0.000 1.041 223 Y CA -1.292 56.839 58.100 0.052 0.000 1.184 223 Y CB -0.464 37.986 38.460 -0.016 0.000 1.114 223 Y HN 0.521 nan 8.280 nan 0.000 0.650 224 L N 0.000 121.242 121.223 0.032 0.000 2.949 224 L HA 0.000 4.342 4.340 0.003 0.000 0.249 224 L CA 0.000 54.861 54.840 0.036 0.000 0.813 224 L CB 0.000 42.077 42.059 0.030 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502