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 1ihg_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHPSPQAKPS NPSNPRVFFD VDIGGERVGR IVLELFADIV PKTAENFRAL DATA SEQUENCE CTGEKGIGPT TGKPLHFKGC PFHRIIKKFM IQGGDFSNQN GTGGESIYGE DATA SEQUENCE KFEDENFHYK HDKEGLLSMA NAGSNTNGSQ FFITTVPTPH LDGKHVVFGQ DATA SEQUENCE VIKGMGVAKI LENVEVKGEK PAKLCVIAEC GELKEGDDWG IFPKDGSGDS DATA SEQUENCE HPDFPEDADV DLKDVDKILL ISEDLKNIGN TFFKSQNWEM AIKKYTKVLR DATA SEQUENCE YVEGSRAAAE DADGAKLQPV ALSCVLNIGA CKLKMSDWQG AVDSCLEALE DATA SEQUENCE IDPSNTKALY RRAQGWQGLK EYDQALADLK KAQEIAPEDK AIQAELLKVK DATA SEQUENCE QKIKAQKDKE KAAY 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 0.000 174.574 174.600 -0.044 0.000 1.055 2 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 2 S CB 0.000 63.232 63.200 0.054 0.000 0.593 3 H N 1.436 120.361 119.070 -0.243 0.000 2.472 3 H HA 0.548 5.104 4.556 0.000 0.000 0.338 3 H C -3.009 172.328 175.328 0.015 0.000 1.133 3 H CA -1.526 54.413 56.048 -0.182 0.000 1.216 3 H CB 1.669 31.158 29.762 -0.455 0.000 1.497 3 H HN 0.340 nan 8.280 nan 0.000 0.500 4 P HA -0.090 nan 4.420 nan 0.000 0.265 4 P C -0.424 177.005 177.300 0.216 0.000 1.187 4 P CA 0.219 63.317 63.100 -0.003 0.000 0.766 4 P CB 0.479 32.092 31.700 -0.146 0.000 0.820 5 S N 3.638 119.367 115.700 0.048 0.000 2.579 5 S HA 0.284 4.753 4.470 -0.001 0.000 0.275 5 S C -2.288 172.186 174.600 -0.210 0.000 1.345 5 S CA -1.028 57.033 58.200 -0.232 0.000 1.031 5 S CB -0.514 62.565 63.200 -0.201 0.000 0.892 5 S HN 0.205 nan 8.310 nan 0.000 0.529 6 P HA 0.178 nan 4.420 nan 0.000 0.268 6 P C 0.138 177.390 177.300 -0.081 0.000 1.204 6 P CA -0.099 62.886 63.100 -0.192 0.000 0.768 6 P CB 0.365 31.891 31.700 -0.289 0.000 0.842 7 Q N 1.828 121.612 119.800 -0.026 0.000 2.163 7 Q HA 0.073 4.412 4.340 -0.001 0.000 0.198 7 Q C 0.758 176.757 176.000 -0.001 0.000 0.954 7 Q CA 0.379 56.176 55.803 -0.011 0.000 0.851 7 Q CB 0.052 28.790 28.738 -0.000 0.000 0.928 7 Q HN 0.597 nan 8.270 nan 0.000 0.459 8 A N 1.304 124.129 122.820 0.008 0.000 2.386 8 A HA 0.230 4.549 4.320 -0.001 0.000 0.248 8 A C -0.494 177.111 177.584 0.035 0.000 1.082 8 A CA 0.111 52.162 52.037 0.022 0.000 0.789 8 A CB 0.369 19.388 19.000 0.031 0.000 1.025 8 A HN 0.086 nan 8.150 nan 0.000 0.490 9 K N 2.407 122.833 120.400 0.042 0.000 2.572 9 K HA 0.376 4.696 4.320 -0.001 0.000 0.244 9 K C -2.634 174.022 176.600 0.093 0.000 0.965 9 K CA -1.300 55.022 56.287 0.058 0.000 0.943 9 K CB 1.626 34.138 32.500 0.020 0.000 1.154 9 K HN 0.667 nan 8.250 nan 0.000 0.447 10 P HA 0.093 nan 4.420 nan 0.000 0.278 10 P C 0.598 177.962 177.300 0.108 0.000 1.266 10 P CA -0.519 62.660 63.100 0.131 0.000 0.807 10 P CB 1.360 33.147 31.700 0.146 0.000 1.094 11 S N -0.288 115.489 115.700 0.129 0.000 2.406 11 S HA -0.084 4.385 4.470 -0.001 0.000 0.228 11 S C 0.684 175.322 174.600 0.064 0.000 1.020 11 S CA 0.563 58.802 58.200 0.065 0.000 0.965 11 S CB -0.615 62.577 63.200 -0.014 0.000 0.798 11 S HN 0.740 nan 8.310 nan 0.000 0.488 12 N N 0.559 119.316 118.700 0.094 0.000 2.503 12 N HA 0.312 5.051 4.740 -0.001 0.000 0.287 12 N C -2.681 172.877 175.510 0.079 0.000 1.096 12 N CA -1.674 51.421 53.050 0.076 0.000 0.936 12 N CB 1.811 40.343 38.487 0.075 0.000 1.570 12 N HN -0.162 nan 8.380 nan 0.000 0.504 13 P HA -0.140 nan 4.420 nan 0.000 0.221 13 P C 0.808 178.133 177.300 0.042 0.000 1.145 13 P CA 1.154 64.286 63.100 0.053 0.000 0.795 13 P CB 0.133 31.858 31.700 0.041 0.000 0.775 14 S N -2.986 112.740 115.700 0.044 0.000 2.575 14 S HA 0.070 4.539 4.470 -0.001 0.000 0.215 14 S C 0.899 175.527 174.600 0.048 0.000 0.966 14 S CA -0.480 57.742 58.200 0.036 0.000 0.911 14 S CB -0.774 62.443 63.200 0.029 0.000 0.780 14 S HN -0.026 nan 8.310 nan 0.000 0.514 15 N N 3.918 122.661 118.700 0.071 0.000 2.518 15 N HA 0.369 5.109 4.740 -0.001 0.000 0.266 15 N C -2.816 172.733 175.510 0.064 0.000 1.196 15 N CA -1.428 51.676 53.050 0.089 0.000 0.947 15 N CB 0.343 38.918 38.487 0.148 0.000 1.098 15 N HN 0.196 nan 8.380 nan 0.000 0.450 16 P HA 0.125 nan 4.420 nan 0.000 0.267 16 P C -0.471 176.853 177.300 0.039 0.000 1.200 16 P CA 0.261 63.388 63.100 0.045 0.000 0.772 16 P CB 0.681 32.415 31.700 0.056 0.000 0.855 17 R N 1.023 121.545 120.500 0.036 0.000 2.494 17 R HA 0.615 4.954 4.340 -0.001 0.000 0.305 17 R C -0.366 175.983 176.300 0.083 0.000 0.959 17 R CA -0.973 55.158 56.100 0.052 0.000 0.864 17 R CB 1.689 32.018 30.300 0.048 0.000 1.159 17 R HN 0.326 nan 8.270 nan 0.000 0.446 18 V N -0.364 119.597 119.914 0.079 0.000 3.155 18 V HA 0.834 4.953 4.120 -0.001 0.000 0.313 18 V C -0.865 175.296 176.094 0.111 0.000 1.162 18 V CA -1.075 61.272 62.300 0.077 0.000 1.048 18 V CB 1.780 33.615 31.823 0.020 0.000 1.092 18 V HN 0.715 nan 8.190 nan 0.000 0.447 19 F N -1.314 118.631 119.950 -0.009 0.000 2.626 19 F HA 0.861 5.387 4.527 -0.001 0.000 0.311 19 F C -1.503 174.369 175.800 0.121 0.000 1.088 19 F CA -1.747 56.248 58.000 -0.007 0.000 0.949 19 F CB 1.670 40.718 39.000 0.080 0.000 1.322 19 F HN 0.488 nan 8.300 nan 0.000 0.461 20 F N 1.407 121.508 119.950 0.252 0.000 2.493 20 F HA 0.339 4.866 4.527 -0.001 0.000 0.329 20 F C -0.553 175.418 175.800 0.285 0.000 1.126 20 F CA -1.060 57.056 58.000 0.192 0.000 0.937 20 F CB 1.686 40.793 39.000 0.179 0.000 1.146 20 F HN 0.423 nan 8.300 nan 0.000 0.442 21 D N 3.675 124.350 120.400 0.459 0.000 2.313 21 D HA 0.284 4.923 4.640 -0.001 0.000 0.239 21 D C -0.443 175.992 176.300 0.224 0.000 1.142 21 D CA 0.047 54.224 54.000 0.295 0.000 0.847 21 D CB 2.420 43.364 40.800 0.240 0.000 1.082 21 D HN 0.071 nan 8.370 nan 0.000 0.480 22 V N 3.215 123.252 119.914 0.205 0.000 2.427 22 V HA 0.221 4.341 4.120 -0.001 0.000 0.286 22 V C -0.032 176.138 176.094 0.126 0.000 1.034 22 V CA -0.691 61.722 62.300 0.190 0.000 0.893 22 V CB 1.922 33.864 31.823 0.200 0.000 0.982 22 V HN 0.370 nan 8.190 nan 0.000 0.452 23 D N 3.937 124.403 120.400 0.110 0.000 2.252 23 D HA 0.659 5.299 4.640 -0.001 0.000 0.245 23 D C -0.589 175.758 176.300 0.077 0.000 1.009 23 D CA -0.115 53.931 54.000 0.077 0.000 0.870 23 D CB 2.381 43.215 40.800 0.056 0.000 1.251 23 D HN 0.319 nan 8.370 nan 0.000 0.460 24 I N 0.456 121.060 120.570 0.056 0.000 2.478 24 I HA 0.346 4.516 4.170 -0.001 0.000 0.287 24 I C 0.818 176.955 176.117 0.033 0.000 1.042 24 I CA -0.727 60.601 61.300 0.048 0.000 1.067 24 I CB 2.043 40.066 38.000 0.038 0.000 1.233 24 I HN 0.579 nan 8.210 nan 0.000 0.431 25 G N 4.215 113.034 108.800 0.031 0.000 2.305 25 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.287 25 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.287 25 G C 0.974 175.885 174.900 0.018 0.000 1.036 25 G CA 0.639 45.752 45.100 0.021 0.000 0.887 25 G HN 1.573 nan 8.290 nan 0.000 0.505 26 G N -1.719 107.095 108.800 0.022 0.000 2.162 26 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.260 26 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.260 26 G C 0.002 174.912 174.900 0.017 0.000 0.976 26 G CA 0.983 46.094 45.100 0.018 0.000 0.655 26 G HN 1.103 nan 8.290 nan 0.000 0.533 27 E N -0.513 119.698 120.200 0.020 0.000 2.187 27 E HA 0.543 4.893 4.350 -0.001 0.000 0.268 27 E C 0.138 176.755 176.600 0.029 0.000 0.896 27 E CA -1.197 55.213 56.400 0.017 0.000 0.766 27 E CB 1.295 31.000 29.700 0.008 0.000 1.142 27 E HN 0.174 nan 8.360 nan 0.000 0.408 28 R N 2.202 122.718 120.500 0.028 0.000 2.421 28 R HA 0.044 4.383 4.340 -0.001 0.000 0.305 28 R C -0.088 176.238 176.300 0.042 0.000 1.039 28 R CA 0.363 56.487 56.100 0.040 0.000 1.003 28 R CB 0.272 30.593 30.300 0.034 0.000 0.959 28 R HN 0.457 nan 8.270 nan 0.000 0.427 29 V N 3.151 123.102 119.914 0.062 0.000 3.085 29 V HA 0.426 4.546 4.120 -0.001 0.000 0.245 29 V C 1.042 177.194 176.094 0.096 0.000 1.114 29 V CA 1.237 63.581 62.300 0.073 0.000 1.108 29 V CB -0.069 31.798 31.823 0.074 0.000 0.798 29 V HN 1.001 nan 8.190 nan 0.000 0.471 30 G N -0.072 108.787 108.800 0.098 0.000 2.359 30 G HA2 0.294 4.254 3.960 -0.001 0.000 0.293 30 G HA3 0.294 4.254 3.960 -0.001 0.000 0.293 30 G C -1.369 173.603 174.900 0.120 0.000 1.300 30 G CA -0.740 44.423 45.100 0.105 0.000 0.888 30 G HN 0.181 nan 8.290 nan 0.000 0.541 31 R N -0.397 120.168 120.500 0.109 0.000 2.514 31 R HA 0.750 5.090 4.340 -0.001 0.000 0.301 31 R C -0.701 175.680 176.300 0.135 0.000 0.962 31 R CA -0.824 55.361 56.100 0.141 0.000 0.882 31 R CB 1.034 31.381 30.300 0.078 0.000 1.143 31 R HN 0.447 nan 8.270 nan 0.000 0.452 32 I N 4.670 125.348 120.570 0.180 0.000 2.354 32 I HA 0.290 4.459 4.170 -0.001 0.000 0.292 32 I C -0.581 175.594 176.117 0.097 0.000 0.989 32 I CA -1.065 60.298 61.300 0.104 0.000 1.188 32 I CB 2.022 40.087 38.000 0.109 0.000 1.342 32 I HN 0.313 nan 8.210 nan 0.000 0.457 33 V N 7.521 127.474 119.914 0.065 0.000 2.459 33 V HA 0.486 4.606 4.120 -0.001 0.000 0.295 33 V C -0.127 175.969 176.094 0.003 0.000 1.029 33 V CA -0.549 61.818 62.300 0.111 0.000 0.874 33 V CB 1.817 33.790 31.823 0.250 0.000 0.985 33 V HN 0.465 nan 8.190 nan 0.000 0.438 34 L N 3.572 124.763 121.223 -0.053 0.000 2.346 34 L HA 0.586 4.926 4.340 -0.001 0.000 0.274 34 L C 0.039 176.834 176.870 -0.124 0.000 1.007 34 L CA -0.388 54.352 54.840 -0.168 0.000 0.818 34 L CB 1.998 43.856 42.059 -0.335 0.000 1.284 34 L HN 0.651 nan 8.230 nan 0.000 0.424 35 E N 3.194 123.288 120.200 -0.176 0.000 2.283 35 E HA 0.461 4.811 4.350 -0.001 0.000 0.278 35 E C -1.437 174.931 176.600 -0.387 0.000 1.027 35 E CA -0.584 55.721 56.400 -0.159 0.000 0.843 35 E CB 1.014 30.689 29.700 -0.042 0.000 1.062 35 E HN 0.466 nan 8.360 nan 0.000 0.401 36 L N 4.405 125.499 121.223 -0.214 0.000 2.307 36 L HA 0.324 4.663 4.340 -0.001 0.000 0.284 36 L C -0.430 176.434 176.870 -0.010 0.000 1.023 36 L CA -0.946 53.764 54.840 -0.216 0.000 0.810 36 L CB 0.840 42.906 42.059 0.012 0.000 1.231 36 L HN 0.613 nan 8.230 nan 0.000 0.423 37 F N 2.166 122.171 119.950 0.091 0.000 2.666 37 F HA 0.209 4.736 4.527 -0.001 0.000 0.362 37 F C 1.430 177.300 175.800 0.116 0.000 1.190 37 F CA -0.649 57.423 58.000 0.120 0.000 1.328 37 F CB -0.602 38.521 39.000 0.205 0.000 1.682 37 F HN 0.592 nan 8.300 nan 0.000 0.623 38 A N 0.482 123.446 122.820 0.240 0.000 2.067 38 A HA -0.179 4.141 4.320 -0.001 0.000 0.219 38 A C 2.089 179.737 177.584 0.107 0.000 1.158 38 A CA 1.563 53.692 52.037 0.152 0.000 0.661 38 A CB -0.456 18.609 19.000 0.109 0.000 0.801 38 A HN 0.506 nan 8.150 nan 0.000 0.452 39 D N -0.366 120.100 120.400 0.110 0.000 2.312 39 D HA -0.095 4.545 4.640 -0.001 0.000 0.211 39 D C 1.364 177.650 176.300 -0.023 0.000 0.964 39 D CA 0.749 54.771 54.000 0.037 0.000 0.877 39 D CB -0.144 40.674 40.800 0.030 0.000 0.924 39 D HN 0.424 nan 8.370 nan 0.000 0.515 40 I N 0.199 120.774 120.570 0.007 0.000 3.971 40 I HA 0.005 4.174 4.170 -0.001 0.000 0.303 40 I C 0.718 176.806 176.117 -0.048 0.000 1.233 40 I CA 0.453 61.676 61.300 -0.129 0.000 1.346 40 I CB 0.827 38.673 38.000 -0.258 0.000 1.273 40 I HN -0.080 nan 8.210 nan 0.000 0.448 41 V N -0.363 119.604 119.914 0.088 0.000 2.405 41 V HA 0.368 4.488 4.120 -0.001 0.000 0.253 41 V C -1.852 174.311 176.094 0.116 0.000 0.963 41 V CA -1.261 61.100 62.300 0.102 0.000 1.003 41 V CB 0.487 32.415 31.823 0.176 0.000 1.251 41 V HN -0.079 nan 8.190 nan 0.000 0.520 42 P HA -0.160 nan 4.420 nan 0.000 0.215 42 P C 1.479 178.824 177.300 0.076 0.000 1.153 42 P CA 1.677 64.817 63.100 0.068 0.000 0.853 42 P CB 0.411 32.129 31.700 0.029 0.000 0.788 43 K N -0.763 119.670 120.400 0.055 0.000 2.057 43 K HA -0.050 4.270 4.320 -0.001 0.000 0.206 43 K C 2.216 178.910 176.600 0.155 0.000 1.050 43 K CA 1.699 58.022 56.287 0.059 0.000 0.935 43 K CB -0.818 31.640 32.500 -0.070 0.000 0.715 43 K HN 0.154 nan 8.250 nan 0.000 0.439 44 T N 1.249 115.913 114.554 0.183 0.000 2.777 44 T HA -0.101 4.249 4.350 -0.001 0.000 0.266 44 T C 2.032 176.736 174.700 0.007 0.000 1.040 44 T CA 1.261 63.456 62.100 0.158 0.000 1.141 44 T CB -0.211 68.694 68.868 0.062 0.000 0.868 44 T HN 0.301 nan 8.240 nan 0.000 0.444 45 A N 1.634 124.523 122.820 0.116 0.000 1.908 45 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 45 A C 2.213 179.891 177.584 0.158 0.000 1.181 45 A CA 2.106 54.256 52.037 0.189 0.000 0.627 45 A CB -0.625 18.489 19.000 0.190 0.000 0.818 45 A HN 0.503 nan 8.150 nan 0.000 0.445 46 E N 0.530 120.794 120.200 0.107 0.000 2.106 46 E HA -0.204 4.145 4.350 -0.001 0.000 0.192 46 E C 1.794 178.379 176.600 -0.026 0.000 0.984 46 E CA 1.617 58.051 56.400 0.056 0.000 0.806 46 E CB -0.444 29.296 29.700 0.067 0.000 0.750 46 E HN 0.614 nan 8.360 nan 0.000 0.458 47 N N -0.600 118.056 118.700 -0.074 0.000 2.036 47 N HA -0.217 4.522 4.740 -0.001 0.000 0.195 47 N C 1.620 177.094 175.510 -0.060 0.000 1.037 47 N CA 1.800 54.709 53.050 -0.235 0.000 0.855 47 N CB -0.593 37.748 38.487 -0.243 0.000 1.033 47 N HN 0.287 nan 8.380 nan 0.000 0.423 48 F N 1.030 120.952 119.950 -0.046 0.000 2.186 48 F HA 0.022 4.549 4.527 -0.000 0.000 0.299 48 F C 2.625 178.462 175.800 0.061 0.000 1.090 48 F CA 1.088 59.151 58.000 0.105 0.000 1.307 48 F CB -0.229 38.941 39.000 0.284 0.000 1.019 48 F HN 0.028 nan 8.300 nan 0.000 0.489 49 R N 0.335 120.957 120.500 0.203 0.000 2.080 49 R HA -0.196 4.144 4.340 -0.001 0.000 0.236 49 R C 2.352 178.610 176.300 -0.070 0.000 1.137 49 R CA 1.527 57.676 56.100 0.082 0.000 0.943 49 R CB -0.730 29.610 30.300 0.067 0.000 0.846 49 R HN 0.336 nan 8.270 nan 0.000 0.431 50 A N 0.911 123.656 122.820 -0.126 0.000 1.933 50 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 50 A C 2.188 179.587 177.584 -0.308 0.000 1.175 50 A CA 1.184 53.096 52.037 -0.208 0.000 0.628 50 A CB -0.453 18.405 19.000 -0.236 0.000 0.814 50 A HN 0.368 nan 8.150 nan 0.000 0.444 51 L N -1.085 119.890 121.223 -0.413 0.000 2.291 51 L HA -0.170 4.170 4.340 -0.001 0.000 0.214 51 L C 2.373 178.909 176.870 -0.556 0.000 1.120 51 L CA 0.574 54.992 54.840 -0.704 0.000 0.799 51 L CB -0.449 40.871 42.059 -1.232 0.000 0.925 51 L HN 0.475 nan 8.230 nan 0.000 0.446 52 C N -0.735 118.391 119.300 -0.290 0.000 2.450 52 C HA -0.094 4.366 4.460 -0.001 0.000 0.279 52 C C 2.945 177.925 174.990 -0.016 0.000 1.335 52 C CA 1.349 60.345 59.018 -0.035 0.000 1.749 52 C CB -0.848 26.871 27.740 -0.035 0.000 1.963 52 C HN 0.654 nan 8.230 nan 0.000 0.501 53 T N -2.801 111.671 114.554 -0.137 0.000 3.054 53 T HA 0.277 4.627 4.350 -0.001 0.000 0.259 53 T C 1.678 176.071 174.700 -0.511 0.000 1.092 53 T CA 1.379 63.362 62.100 -0.194 0.000 1.121 53 T CB -0.210 68.560 68.868 -0.164 0.000 0.912 53 T HN 0.845 nan 8.240 nan 0.000 0.489 54 G N 2.411 110.846 108.800 -0.608 0.000 2.162 54 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.260 54 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.260 54 G C 0.705 175.315 174.900 -0.484 0.000 0.976 54 G CA 0.682 45.287 45.100 -0.825 0.000 0.655 54 G HN 0.809 nan 8.290 nan 0.000 0.533 55 E N -0.044 119.950 120.200 -0.343 0.000 2.333 55 E HA -0.089 4.261 4.350 -0.001 0.000 0.198 55 E C 1.650 178.125 176.600 -0.209 0.000 1.007 55 E CA 0.994 57.252 56.400 -0.238 0.000 0.845 55 E CB -0.119 29.474 29.700 -0.178 0.000 0.766 55 E HN 0.347 nan 8.360 nan 0.000 0.507 56 K N 0.877 121.139 120.400 -0.231 0.000 2.444 56 K HA 0.157 4.477 4.320 -0.001 0.000 0.193 56 K C 1.101 177.595 176.600 -0.177 0.000 1.024 56 K CA 0.703 56.875 56.287 -0.193 0.000 1.077 56 K CB 0.588 32.961 32.500 -0.212 0.000 0.833 56 K HN 0.341 nan 8.250 nan 0.000 0.517 57 G N 1.758 110.437 108.800 -0.201 0.000 2.520 57 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.248 57 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.248 57 G C -0.548 174.254 174.900 -0.163 0.000 1.161 57 G CA -0.462 44.540 45.100 -0.165 0.000 0.946 57 G HN 0.085 nan 8.290 nan 0.000 0.565 58 I N 3.126 123.629 120.570 -0.112 0.000 2.331 58 I HA 0.486 4.655 4.170 -0.001 0.000 0.292 58 I C 1.460 177.544 176.117 -0.054 0.000 0.998 58 I CA 0.282 61.532 61.300 -0.083 0.000 1.267 58 I CB 0.193 38.163 38.000 -0.050 0.000 1.386 58 I HN 0.926 nan 8.210 nan 0.000 0.476 59 G N 8.103 116.890 108.800 -0.023 0.000 2.343 59 G HA2 0.281 4.240 3.960 -0.001 0.000 0.254 59 G HA3 0.281 4.240 3.960 -0.001 0.000 0.254 59 G C -1.406 173.518 174.900 0.040 0.000 1.277 59 G CA -0.695 44.428 45.100 0.038 0.000 0.909 59 G HN 0.471 nan 8.290 nan 0.000 0.502 60 P HA -0.143 nan 4.420 nan 0.000 0.217 60 P C 1.950 179.268 177.300 0.030 0.000 1.150 60 P CA 1.882 64.994 63.100 0.021 0.000 0.832 60 P CB 0.098 31.807 31.700 0.014 0.000 0.787 61 T N -3.471 111.108 114.554 0.041 0.000 3.023 61 T HA -0.024 4.326 4.350 -0.001 0.000 0.266 61 T C 1.603 176.324 174.700 0.035 0.000 1.093 61 T CA 1.710 63.830 62.100 0.034 0.000 1.129 61 T CB -1.301 67.587 68.868 0.034 0.000 0.899 61 T HN 0.223 nan 8.240 nan 0.000 0.491 62 T N -3.072 111.518 114.554 0.060 0.000 2.990 62 T HA 0.467 4.817 4.350 -0.001 0.000 0.249 62 T C 1.947 176.687 174.700 0.067 0.000 1.039 62 T CA 0.580 62.717 62.100 0.062 0.000 1.036 62 T CB -0.322 68.611 68.868 0.107 0.000 0.994 62 T HN 0.853 nan 8.240 nan 0.000 0.489 63 G N 2.080 110.918 108.800 0.063 0.000 2.168 63 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.257 63 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.257 63 G C -0.044 174.887 174.900 0.051 0.000 0.997 63 G CA 0.384 45.509 45.100 0.042 0.000 0.708 63 G HN 0.627 nan 8.290 nan 0.000 0.520 64 K N -0.176 120.284 120.400 0.100 0.000 2.281 64 K HA 0.536 4.856 4.320 -0.001 0.000 0.242 64 K C -2.799 173.799 176.600 -0.003 0.000 0.971 64 K CA -2.317 54.029 56.287 0.097 0.000 0.834 64 K CB 1.516 34.150 32.500 0.225 0.000 1.181 64 K HN -0.088 nan 8.250 nan 0.000 0.435 65 P HA 0.107 nan 4.420 nan 0.000 0.267 65 P C -0.275 176.644 177.300 -0.636 0.000 1.205 65 P CA -0.041 62.910 63.100 -0.249 0.000 0.765 65 P CB 0.291 31.897 31.700 -0.156 0.000 0.828 66 L N 4.557 125.446 121.223 -0.557 0.000 2.400 66 L HA 0.133 4.472 4.340 -0.001 0.000 0.262 66 L C 0.678 177.138 176.870 -0.683 0.000 1.309 66 L CA 0.615 55.005 54.840 -0.750 0.000 1.186 66 L CB -1.247 40.577 42.059 -0.391 0.000 1.375 66 L HN 0.523 nan 8.230 nan 0.000 0.433 67 H N 0.098 118.537 119.070 -1.052 0.000 3.123 67 H HA 0.120 4.676 4.556 -0.001 0.000 0.346 67 H C -0.183 174.861 175.328 -0.473 0.000 1.138 67 H CA -0.814 54.842 56.048 -0.654 0.000 1.273 67 H CB 1.294 30.810 29.762 -0.410 0.000 1.926 67 H HN 0.131 nan 8.280 nan 0.000 0.524 68 F N 1.965 121.758 119.950 -0.262 0.000 2.710 68 F HA 0.067 4.594 4.527 -0.000 0.000 0.298 68 F C 1.423 176.954 175.800 -0.449 0.000 1.137 68 F CA 0.371 58.196 58.000 -0.293 0.000 1.444 68 F CB -0.164 38.659 39.000 -0.294 0.000 1.111 68 F HN 0.268 nan 8.300 nan 0.000 0.580 69 K N 0.198 120.229 120.400 -0.616 0.000 2.416 69 K HA 0.311 4.631 4.320 -0.001 0.000 0.283 69 K C 1.223 177.671 176.600 -0.253 0.000 1.037 69 K CA 0.950 56.954 56.287 -0.472 0.000 0.995 69 K CB 0.063 32.181 32.500 -0.637 0.000 0.938 69 K HN 0.381 nan 8.250 nan 0.000 0.475 70 G N 2.844 111.544 108.800 -0.165 0.000 2.175 70 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.244 70 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.244 70 G C 0.141 174.988 174.900 -0.090 0.000 0.982 70 G CA 0.043 45.083 45.100 -0.100 0.000 0.641 70 G HN 0.738 nan 8.290 nan 0.000 0.527 71 C N 3.080 122.306 119.300 -0.123 0.000 2.499 71 C HA 0.666 5.126 4.460 -0.001 0.000 0.386 71 C C -1.397 173.449 174.990 -0.239 0.000 1.293 71 C CA -1.504 57.447 59.018 -0.112 0.000 1.884 71 C CB 0.393 28.110 27.740 -0.037 0.000 2.509 71 C HN 0.387 nan 8.230 nan 0.000 0.566 72 P HA 0.315 nan 4.420 nan 0.000 0.278 72 P C -1.082 176.050 177.300 -0.280 0.000 1.258 72 P CA -0.321 62.688 63.100 -0.152 0.000 0.811 72 P CB 0.354 32.044 31.700 -0.017 0.000 1.063 73 F N 1.444 121.373 119.950 -0.035 0.000 2.375 73 F HA 0.170 4.697 4.527 -0.000 0.000 0.362 73 F C 1.991 177.741 175.800 -0.083 0.000 1.129 73 F CA 0.186 58.129 58.000 -0.096 0.000 1.154 73 F CB 0.148 39.084 39.000 -0.108 0.000 1.205 73 F HN 0.460 nan 8.300 nan 0.000 0.513 74 H N 1.927 121.008 119.070 0.019 0.000 2.563 74 H HA 0.248 4.803 4.556 -0.000 0.000 0.264 74 H C 0.292 175.624 175.328 0.007 0.000 0.957 74 H CA -0.050 55.998 56.048 0.000 0.000 1.173 74 H CB 0.483 30.223 29.762 -0.037 0.000 1.420 74 H HN 0.500 nan 8.280 nan 0.000 0.551 75 R N 0.907 121.162 120.500 -0.410 0.000 2.510 75 R HA 0.534 4.874 4.340 -0.001 0.000 0.294 75 R C -1.873 174.303 176.300 -0.208 0.000 1.056 75 R CA -0.434 55.493 56.100 -0.288 0.000 0.918 75 R CB 1.350 31.405 30.300 -0.409 0.000 1.187 75 R HN 0.117 nan 8.270 nan 0.000 0.437 76 I N 6.063 126.563 120.570 -0.116 0.000 2.569 76 I HA 0.404 4.574 4.170 -0.001 0.000 0.290 76 I C -0.707 175.370 176.117 -0.066 0.000 1.088 76 I CA -0.802 60.433 61.300 -0.108 0.000 1.047 76 I CB 2.485 40.433 38.000 -0.087 0.000 1.237 76 I HN 0.527 nan 8.210 nan 0.000 0.421 77 I N 5.966 126.498 120.570 -0.063 0.000 2.448 77 I HA 0.281 4.450 4.170 -0.001 0.000 0.281 77 I C 0.065 176.207 176.117 0.041 0.000 1.027 77 I CA -0.733 60.583 61.300 0.026 0.000 1.111 77 I CB 1.545 39.630 38.000 0.143 0.000 1.236 77 I HN 0.500 nan 8.210 nan 0.000 0.452 78 K N 6.476 126.891 120.400 0.026 0.000 2.550 78 K HA -0.067 4.253 4.320 -0.001 0.000 0.280 78 K C 0.193 176.830 176.600 0.062 0.000 0.987 78 K CA 0.412 56.714 56.287 0.025 0.000 1.048 78 K CB 0.348 32.855 32.500 0.013 0.000 0.879 78 K HN 0.422 nan 8.250 nan 0.000 0.491 79 K N 2.195 122.630 120.400 0.058 0.000 3.160 79 K HA -0.252 4.067 4.320 -0.001 0.000 0.280 79 K C -0.178 176.527 176.600 0.176 0.000 1.154 79 K CA 1.672 58.006 56.287 0.079 0.000 0.822 79 K CB -2.036 30.491 32.500 0.046 0.000 1.239 79 K HN 0.775 nan 8.250 nan 0.000 0.489 80 F N -1.019 118.924 119.950 -0.013 0.000 1.855 80 F HA 0.329 4.856 4.527 -0.001 0.000 0.228 80 F C -0.301 175.507 175.800 0.012 0.000 1.236 80 F CA -0.050 57.949 58.000 -0.002 0.000 1.308 80 F CB 0.475 39.460 39.000 -0.026 0.000 1.877 80 F HN -0.008 nan 8.300 nan 0.000 0.272 81 M N 1.978 121.402 119.600 -0.293 0.000 2.833 81 M HA 0.428 4.907 4.480 -0.001 0.000 0.270 81 M C -2.008 174.139 176.300 -0.254 0.000 1.209 81 M CA -0.863 54.232 55.300 -0.341 0.000 0.826 81 M CB 2.093 34.289 32.600 -0.673 0.000 1.657 81 M HN 0.193 nan 8.290 nan 0.000 0.492 82 I N -0.557 119.928 120.570 -0.142 0.000 2.436 82 I HA 0.734 4.904 4.170 -0.001 0.000 0.289 82 I C -1.665 174.429 176.117 -0.040 0.000 1.010 82 I CA -0.475 60.746 61.300 -0.132 0.000 1.098 82 I CB 1.901 39.772 38.000 -0.216 0.000 1.266 82 I HN 1.001 nan 8.210 nan 0.000 0.434 83 Q N 4.504 124.239 119.800 -0.109 0.000 2.353 83 Q HA 0.780 5.119 4.340 -0.001 0.000 0.268 83 Q C -0.920 174.883 176.000 -0.328 0.000 1.045 83 Q CA -0.538 55.132 55.803 -0.222 0.000 0.811 83 Q CB 2.537 31.092 28.738 -0.304 0.000 1.305 83 Q HN 1.076 nan 8.270 nan 0.000 0.447 84 G N 0.121 108.524 108.800 -0.661 0.000 2.846 84 G HA2 0.575 4.535 3.960 -0.001 0.000 0.299 84 G HA3 0.575 4.535 3.960 -0.001 0.000 0.299 84 G C 0.158 174.716 174.900 -0.570 0.000 1.242 84 G CA -0.176 44.562 45.100 -0.603 0.000 0.800 84 G HN 1.208 nan 8.290 nan 0.000 0.538 85 G N -0.643 107.999 108.800 -0.265 0.000 2.175 85 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.244 85 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.244 85 G C 0.184 175.230 174.900 0.244 0.000 0.982 85 G CA 0.769 46.011 45.100 0.235 0.000 0.641 85 G HN 0.952 nan 8.290 nan 0.000 0.527 86 D N 0.979 121.397 120.400 0.030 0.000 2.517 86 D HA 0.398 5.038 4.640 -0.001 0.000 0.220 86 D C 1.617 177.854 176.300 -0.105 0.000 1.158 86 D CA -0.862 53.052 54.000 -0.143 0.000 0.992 86 D CB -0.823 39.800 40.800 -0.296 0.000 1.058 86 D HN 0.352 nan 8.370 nan 0.000 0.516 87 F N 1.053 121.035 119.950 0.053 0.000 2.604 87 F HA 0.043 4.570 4.527 -0.001 0.000 0.298 87 F C 1.765 177.557 175.800 -0.013 0.000 1.131 87 F CA 0.435 58.447 58.000 0.020 0.000 1.457 87 F CB -0.693 38.330 39.000 0.039 0.000 1.095 87 F HN 0.214 nan 8.300 nan 0.000 0.574 88 S N -0.650 114.944 115.700 -0.177 0.000 2.502 88 S HA 0.124 4.594 4.470 -0.001 0.000 0.228 88 S C 1.292 175.854 174.600 -0.063 0.000 1.061 88 S CA 0.227 58.399 58.200 -0.046 0.000 0.935 88 S CB -0.333 62.799 63.200 -0.114 0.000 0.809 88 S HN 0.326 nan 8.310 nan 0.000 0.510 89 N N 0.875 119.501 118.700 -0.123 0.000 2.210 89 N HA 0.252 4.991 4.740 -0.001 0.000 0.203 89 N C -0.275 175.162 175.510 -0.122 0.000 1.175 89 N CA 0.232 53.219 53.050 -0.104 0.000 0.894 89 N CB 0.050 38.468 38.487 -0.116 0.000 1.041 89 N HN 0.453 nan 8.380 nan 0.000 0.506 90 Q N -0.079 119.627 119.800 -0.155 0.000 2.481 90 Q HA -0.205 4.134 4.340 -0.001 0.000 0.258 90 Q C -0.617 175.237 176.000 -0.244 0.000 0.961 90 Q CA 1.121 56.831 55.803 -0.154 0.000 1.121 90 Q CB -1.700 27.000 28.738 -0.063 0.000 1.503 90 Q HN 0.569 nan 8.270 nan 0.000 0.544 91 N N -2.520 115.937 118.700 -0.406 0.000 2.110 91 N HA 0.268 5.007 4.740 -0.001 0.000 0.230 91 N C 0.754 175.926 175.510 -0.563 0.000 1.353 91 N CA 0.667 53.478 53.050 -0.398 0.000 0.807 91 N CB 0.772 39.172 38.487 -0.145 0.000 1.244 91 N HN 0.272 nan 8.380 nan 0.000 0.504 92 G N 0.110 108.394 108.800 -0.860 0.000 2.195 92 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.246 92 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.246 92 G C 0.935 175.743 174.900 -0.154 0.000 0.984 92 G CA 0.864 45.734 45.100 -0.383 0.000 0.633 92 G HN 0.790 nan 8.290 nan 0.000 0.525 93 T N -1.753 112.705 114.554 -0.160 0.000 3.081 93 T HA 0.565 4.914 4.350 -0.001 0.000 0.250 93 T C 1.382 176.020 174.700 -0.103 0.000 1.100 93 T CA 1.215 63.259 62.100 -0.093 0.000 1.038 93 T CB 0.847 69.672 68.868 -0.072 0.000 0.962 93 T HN 1.455 nan 8.240 nan 0.000 0.516 94 G N -0.275 108.431 108.800 -0.156 0.000 3.259 94 G HA2 0.648 4.608 3.960 -0.001 0.000 0.178 94 G HA3 0.648 4.608 3.960 -0.001 0.000 0.178 94 G C 0.248 174.997 174.900 -0.251 0.000 1.129 94 G CA -0.315 44.680 45.100 -0.174 0.000 0.816 94 G HN 1.047 nan 8.290 nan 0.000 0.634 95 G N -1.017 107.514 108.800 -0.448 0.000 2.795 95 G HA2 0.413 4.372 3.960 -0.001 0.000 0.664 95 G HA3 0.413 4.372 3.960 -0.001 0.000 0.664 95 G C -0.337 174.348 174.900 -0.359 0.000 1.381 95 G CA 0.714 45.351 45.100 -0.771 0.000 0.853 95 G HN 1.725 nan 8.290 nan 0.000 0.545 96 E N -1.811 118.266 120.200 -0.205 0.000 2.409 96 E HA 0.640 4.989 4.350 -0.001 0.000 0.280 96 E C -0.137 176.573 176.600 0.184 0.000 1.079 96 E CA -0.329 56.109 56.400 0.063 0.000 0.840 96 E CB 0.928 30.677 29.700 0.081 0.000 1.309 96 E HN 1.678 nan 8.360 nan 0.000 0.447 97 S N 0.588 116.390 115.700 0.169 0.000 2.730 97 S HA 0.348 4.818 4.470 -0.001 0.000 0.284 97 S C 1.368 175.898 174.600 -0.118 0.000 1.153 97 S CA -0.400 57.851 58.200 0.086 0.000 0.995 97 S CB 0.449 63.787 63.200 0.231 0.000 1.058 97 S HN 0.789 nan 8.310 nan 0.000 0.552 98 I N -1.878 118.437 120.570 -0.425 0.000 3.444 98 I HA 0.139 4.309 4.170 -0.001 0.000 0.287 98 I C 0.591 176.409 176.117 -0.498 0.000 1.302 98 I CA 0.597 61.599 61.300 -0.496 0.000 1.368 98 I CB -0.583 37.032 38.000 -0.642 0.000 1.048 98 I HN 0.644 nan 8.210 nan 0.000 0.487 99 Y N 1.845 122.052 120.300 -0.156 0.000 2.444 99 Y HA 0.583 5.133 4.550 -0.001 0.000 0.249 99 Y C 1.299 177.182 175.900 -0.029 0.000 1.134 99 Y CA 0.040 58.062 58.100 -0.129 0.000 1.261 99 Y CB 0.788 39.116 38.460 -0.220 0.000 1.143 99 Y HN 0.352 nan 8.280 nan 0.000 0.523 100 G N 0.122 108.989 108.800 0.113 0.000 2.369 100 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.295 100 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.295 100 G C -0.130 174.849 174.900 0.132 0.000 1.298 100 G CA -0.316 44.852 45.100 0.113 0.000 0.940 100 G HN 0.053 nan 8.290 nan 0.000 0.536 101 E N -0.238 120.027 120.200 0.109 0.000 2.070 101 E HA -0.097 4.253 4.350 -0.001 0.000 0.197 101 E C 0.623 177.311 176.600 0.146 0.000 1.004 101 E CA 1.558 58.019 56.400 0.102 0.000 0.805 101 E CB -0.042 29.699 29.700 0.069 0.000 0.744 101 E HN 0.289 nan 8.360 nan 0.000 0.451 102 K N -1.167 119.338 120.400 0.175 0.000 2.443 102 K HA 0.407 4.726 4.320 -0.001 0.000 0.251 102 K C -1.030 175.769 176.600 0.332 0.000 0.972 102 K CA -0.594 55.819 56.287 0.210 0.000 0.833 102 K CB 1.664 34.228 32.500 0.107 0.000 1.317 102 K HN 0.102 nan 8.250 nan 0.000 0.441 103 F N -2.044 117.966 119.950 0.101 0.000 2.664 103 F HA 0.576 5.103 4.527 -0.001 0.000 0.317 103 F C -0.170 175.653 175.800 0.038 0.000 1.108 103 F CA -1.247 56.799 58.000 0.076 0.000 0.957 103 F CB 1.128 40.199 39.000 0.118 0.000 1.365 103 F HN 0.255 nan 8.300 nan 0.000 0.475 104 E N 1.195 121.431 120.200 0.060 0.000 2.398 104 E HA 0.016 4.366 4.350 -0.001 0.000 0.263 104 E C -0.910 175.577 176.600 -0.189 0.000 1.046 104 E CA -0.243 56.124 56.400 -0.056 0.000 0.908 104 E CB 0.443 30.145 29.700 0.003 0.000 0.963 104 E HN 0.454 nan 8.360 nan 0.000 0.431 105 D N 3.055 123.346 120.400 -0.181 0.000 2.412 105 D HA -0.069 4.571 4.640 -0.001 0.000 0.257 105 D C 0.779 176.904 176.300 -0.292 0.000 1.217 105 D CA 0.572 54.407 54.000 -0.275 0.000 0.897 105 D CB 0.902 41.541 40.800 -0.267 0.000 1.132 105 D HN 0.541 nan 8.370 nan 0.000 0.493 106 E N 2.329 122.383 120.200 -0.243 0.000 2.047 106 E HA -0.183 4.166 4.350 -0.001 0.000 0.191 106 E C 0.170 176.637 176.600 -0.221 0.000 0.987 106 E CA 0.896 57.207 56.400 -0.148 0.000 0.799 106 E CB 0.332 30.008 29.700 -0.040 0.000 0.752 106 E HN 0.657 nan 8.360 nan 0.000 0.449 107 N N -2.883 115.602 118.700 -0.358 0.000 3.355 107 N HA 0.080 4.820 4.740 -0.001 0.000 0.238 107 N C -1.493 173.728 175.510 -0.482 0.000 1.466 107 N CA -0.654 52.182 53.050 -0.356 0.000 0.882 107 N CB -0.041 38.379 38.487 -0.112 0.000 1.406 107 N HN -0.077 nan 8.380 nan 0.000 0.500 108 F N -0.572 119.438 119.950 0.099 0.000 2.879 108 F HA 0.374 4.901 4.527 -0.001 0.000 0.354 108 F C 1.464 177.327 175.800 0.105 0.000 1.291 108 F CA -0.616 57.456 58.000 0.119 0.000 1.238 108 F CB -0.288 38.778 39.000 0.111 0.000 1.005 108 F HN 0.771 nan 8.300 nan 0.000 0.508 109 H N 0.243 119.354 119.070 0.068 0.000 2.289 109 H HA -0.142 4.414 4.556 -0.000 0.000 0.296 109 H C 0.034 175.343 175.328 -0.031 0.000 1.091 109 H CA 1.988 57.990 56.048 -0.076 0.000 1.274 109 H CB -0.016 29.554 29.762 -0.320 0.000 1.364 109 H HN 0.294 nan 8.280 nan 0.000 0.490 110 Y N 1.108 121.477 120.300 0.115 0.000 2.334 110 Y HA 0.227 4.776 4.550 -0.001 0.000 0.328 110 Y C 0.437 176.363 175.900 0.042 0.000 1.130 110 Y CA -1.229 56.891 58.100 0.032 0.000 1.163 110 Y CB 1.049 39.553 38.460 0.074 0.000 1.207 110 Y HN 0.055 nan 8.280 nan 0.000 0.471 111 K N 1.784 122.321 120.400 0.228 0.000 2.295 111 K HA 0.100 4.419 4.320 -0.001 0.000 0.270 111 K C -0.965 175.720 176.600 0.141 0.000 1.011 111 K CA -0.460 55.934 56.287 0.178 0.000 0.953 111 K CB 0.347 32.925 32.500 0.130 0.000 0.956 111 K HN 0.635 nan 8.250 nan 0.000 0.477 112 H N 1.750 120.909 119.070 0.148 0.000 2.998 112 H HA 0.001 4.556 4.556 -0.001 0.000 0.241 112 H C -0.006 175.385 175.328 0.104 0.000 1.852 112 H CA -0.185 55.943 56.048 0.134 0.000 1.419 112 H CB -0.348 29.511 29.762 0.160 0.000 1.793 112 H HN 0.544 nan 8.280 nan 0.000 0.553 113 D N 0.205 120.697 120.400 0.153 0.000 2.395 113 D HA 0.044 4.684 4.640 -0.001 0.000 0.213 113 D C 0.268 176.613 176.300 0.075 0.000 1.110 113 D CA -0.341 53.722 54.000 0.105 0.000 0.835 113 D CB 0.446 41.287 40.800 0.069 0.000 0.965 113 D HN 0.556 nan 8.370 nan 0.000 0.505 114 K N -0.581 119.865 120.400 0.077 0.000 2.579 114 K HA 0.337 4.657 4.320 -0.001 0.000 0.284 114 K C -0.653 175.979 176.600 0.053 0.000 0.990 114 K CA -1.116 55.200 56.287 0.050 0.000 0.880 114 K CB 1.395 33.906 32.500 0.017 0.000 1.488 114 K HN -0.059 nan 8.250 nan 0.000 0.425 115 E N 0.205 120.425 120.200 0.034 0.000 2.422 115 E HA 0.307 4.657 4.350 -0.001 0.000 0.260 115 E C 0.509 177.102 176.600 -0.012 0.000 1.108 115 E CA 0.069 56.481 56.400 0.021 0.000 0.943 115 E CB 0.271 29.972 29.700 0.002 0.000 0.961 115 E HN 0.981 nan 8.360 nan 0.000 0.443 116 G N 1.576 110.358 108.800 -0.030 0.000 2.157 116 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.248 116 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.248 116 G C -0.017 174.816 174.900 -0.112 0.000 0.979 116 G CA 0.127 45.182 45.100 -0.074 0.000 0.650 116 G HN 0.396 nan 8.290 nan 0.000 0.529 117 L N 0.114 121.282 121.223 -0.091 0.000 2.334 117 L HA 0.696 5.035 4.340 -0.001 0.000 0.277 117 L C 0.415 177.114 176.870 -0.285 0.000 1.075 117 L CA -1.129 53.612 54.840 -0.165 0.000 0.804 117 L CB 1.414 43.420 42.059 -0.090 0.000 1.174 117 L HN 0.139 nan 8.230 nan 0.000 0.438 118 L N 2.624 123.544 121.223 -0.505 0.000 2.282 118 L HA 0.536 4.876 4.340 -0.001 0.000 0.288 118 L C -0.226 176.109 176.870 -0.893 0.000 1.033 118 L CA 0.639 55.016 54.840 -0.772 0.000 0.807 118 L CB 1.449 42.830 42.059 -1.130 0.000 1.209 118 L HN 0.573 nan 8.230 nan 0.000 0.423 119 S N 4.984 120.252 115.700 -0.721 0.000 2.564 119 S HA 0.667 5.137 4.470 -0.001 0.000 0.274 119 S C -0.803 173.785 174.600 -0.019 0.000 1.124 119 S CA -0.852 57.109 58.200 -0.399 0.000 0.869 119 S CB 1.087 63.895 63.200 -0.653 0.000 1.105 119 S HN 0.524 nan 8.310 nan 0.000 0.472 120 M N 3.320 123.179 119.600 0.432 0.000 2.200 120 M HA 0.380 4.860 4.480 -0.001 0.000 0.355 120 M C 0.564 177.256 176.300 0.653 0.000 1.283 120 M CA -0.289 55.306 55.300 0.491 0.000 1.124 120 M CB 0.268 33.045 32.600 0.294 0.000 1.625 120 M HN 0.790 nan 8.290 nan 0.000 0.463 121 A N 5.461 128.654 122.820 0.622 0.000 2.351 121 A HA 0.594 4.914 4.320 -0.001 0.000 0.257 121 A C 0.274 178.111 177.584 0.422 0.000 1.087 121 A CA -0.421 51.964 52.037 0.580 0.000 0.798 121 A CB 0.388 19.620 19.000 0.386 0.000 1.033 121 A HN 1.014 nan 8.150 nan 0.000 0.488 122 N N -1.187 117.739 118.700 0.376 0.000 3.277 122 N HA 0.560 5.300 4.740 -0.001 0.000 0.278 122 N C -0.777 174.818 175.510 0.142 0.000 1.544 122 N CA -0.254 52.910 53.050 0.190 0.000 0.869 122 N CB 1.623 40.169 38.487 0.097 0.000 1.584 122 N HN 0.668 nan 8.380 nan 0.000 0.564 123 A N -0.409 122.457 122.820 0.077 0.000 2.855 123 A HA 0.698 5.018 4.320 -0.001 0.000 0.301 123 A C 0.651 178.254 177.584 0.031 0.000 1.076 123 A CA 0.210 52.283 52.037 0.060 0.000 1.004 123 A CB -0.851 18.179 19.000 0.050 0.000 1.152 123 A HN 1.407 nan 8.150 nan 0.000 0.531 124 G N -0.447 108.359 108.800 0.009 0.000 2.422 124 G HA2 0.237 4.197 3.960 -0.001 0.000 0.607 124 G HA3 0.237 4.197 3.960 -0.001 0.000 0.607 124 G C 0.074 174.969 174.900 -0.008 0.000 1.270 124 G CA -0.247 44.848 45.100 -0.009 0.000 0.992 124 G HN 1.444 nan 8.290 nan 0.000 0.499 125 S N 0.353 116.057 115.700 0.006 0.000 2.546 125 S HA 0.314 4.784 4.470 -0.001 0.000 0.290 125 S C 1.151 175.763 174.600 0.020 0.000 1.290 125 S CA 1.129 59.349 58.200 0.033 0.000 1.069 125 S CB -0.229 62.997 63.200 0.044 0.000 0.846 125 S HN 1.712 nan 8.310 nan 0.000 0.495 126 N N 1.989 120.695 118.700 0.011 0.000 2.725 126 N HA -0.139 4.601 4.740 -0.001 0.000 0.251 126 N C 0.170 175.660 175.510 -0.033 0.000 1.031 126 N CA 1.384 54.416 53.050 -0.030 0.000 0.720 126 N CB -1.946 36.539 38.487 -0.003 0.000 0.930 126 N HN 0.893 nan 8.380 nan 0.000 0.543 127 T N -3.723 110.807 114.554 -0.041 0.000 3.355 127 T HA 0.184 4.534 4.350 -0.001 0.000 0.276 127 T C 0.176 174.856 174.700 -0.034 0.000 1.003 127 T CA -0.692 61.399 62.100 -0.014 0.000 0.943 127 T CB 0.300 69.178 68.868 0.017 0.000 1.158 127 T HN 0.046 nan 8.240 nan 0.000 0.513 128 N N 1.216 119.809 118.700 -0.178 0.000 2.513 128 N HA 0.422 5.162 4.740 -0.001 0.000 0.268 128 N C 0.685 176.209 175.510 0.024 0.000 1.180 128 N CA 0.244 53.154 53.050 -0.233 0.000 0.948 128 N CB 1.756 39.702 38.487 -0.901 0.000 1.083 128 N HN 0.583 nan 8.380 nan 0.000 0.455 129 G N 0.325 109.233 108.800 0.179 0.000 3.069 129 G HA2 0.078 4.037 3.960 -0.001 0.000 0.205 129 G HA3 0.078 4.037 3.960 -0.001 0.000 0.205 129 G C 0.621 175.733 174.900 0.353 0.000 1.771 129 G CA -0.059 45.197 45.100 0.260 0.000 0.739 129 G HN 0.513 nan 8.290 nan 0.000 0.784 130 S N -0.846 115.035 115.700 0.301 0.000 2.520 130 S HA 0.268 4.737 4.470 -0.001 0.000 0.219 130 S C 0.746 175.721 174.600 0.625 0.000 1.028 130 S CA -0.150 58.325 58.200 0.458 0.000 0.921 130 S CB 0.173 63.640 63.200 0.446 0.000 0.844 130 S HN 0.418 nan 8.310 nan 0.000 0.495 131 Q N 1.230 121.282 119.800 0.420 0.000 2.352 131 Q HA 0.523 4.862 4.340 -0.001 0.000 0.260 131 Q C -0.752 175.559 176.000 0.519 0.000 0.976 131 Q CA -0.244 55.789 55.803 0.384 0.000 0.881 131 Q CB 0.656 29.527 28.738 0.222 0.000 1.235 131 Q HN 0.645 nan 8.270 nan 0.000 0.419 132 F N -0.066 120.127 119.950 0.405 0.000 2.675 132 F HA 0.806 5.332 4.527 -0.001 0.000 0.324 132 F C -1.246 174.784 175.800 0.383 0.000 1.106 132 F CA -1.647 56.604 58.000 0.418 0.000 0.970 132 F CB 1.042 40.365 39.000 0.539 0.000 1.385 132 F HN 0.415 nan 8.300 nan 0.000 0.489 133 F N -0.388 119.715 119.950 0.256 0.000 2.613 133 F HA 0.832 5.359 4.527 -0.001 0.000 0.314 133 F C -1.710 174.195 175.800 0.175 0.000 1.075 133 F CA -2.028 56.009 58.000 0.062 0.000 0.945 133 F CB 1.382 40.306 39.000 -0.127 0.000 1.310 133 F HN 0.465 nan 8.300 nan 0.000 0.467 134 I N 2.299 123.004 120.570 0.225 0.000 2.362 134 I HA 0.344 4.513 4.170 -0.001 0.000 0.289 134 I C 0.068 176.242 176.117 0.096 0.000 0.994 134 I CA -0.746 60.599 61.300 0.076 0.000 1.158 134 I CB 2.155 40.207 38.000 0.086 0.000 1.315 134 I HN 0.877 nan 8.210 nan 0.000 0.451 135 T N 0.647 115.257 114.554 0.094 0.000 2.868 135 T HA 0.230 4.580 4.350 -0.001 0.000 0.292 135 T C 0.839 175.574 174.700 0.057 0.000 1.028 135 T CA -0.238 61.943 62.100 0.135 0.000 1.059 135 T CB 1.335 70.332 68.868 0.215 0.000 0.991 135 T HN 0.753 nan 8.240 nan 0.000 0.531 136 T N -1.957 112.635 114.554 0.064 0.000 3.043 136 T HA 0.443 4.793 4.350 -0.001 0.000 0.272 136 T C 0.444 175.175 174.700 0.051 0.000 0.990 136 T CA 0.133 62.250 62.100 0.028 0.000 0.897 136 T CB -0.526 68.344 68.868 0.003 0.000 1.111 136 T HN 1.176 nan 8.240 nan 0.000 0.529 137 V N -3.446 116.527 119.914 0.098 0.000 3.216 137 V HA 0.745 4.864 4.120 -0.001 0.000 0.302 137 V C -3.419 172.756 176.094 0.135 0.000 1.286 137 V CA -3.072 59.288 62.300 0.101 0.000 1.048 137 V CB 1.453 33.340 31.823 0.106 0.000 1.081 137 V HN -0.205 nan 8.190 nan 0.000 0.442 138 P HA 0.259 nan 4.420 nan 0.000 0.265 138 P C 0.091 177.505 177.300 0.190 0.000 1.193 138 P CA 0.551 63.737 63.100 0.143 0.000 0.765 138 P CB 0.355 32.115 31.700 0.100 0.000 0.823 139 T N -0.401 114.294 114.554 0.234 0.000 3.630 139 T HA 0.290 4.639 4.350 -0.001 0.000 0.238 139 T C -1.941 172.826 174.700 0.111 0.000 1.195 139 T CA -1.780 60.461 62.100 0.235 0.000 1.433 139 T CB 0.318 69.335 68.868 0.249 0.000 0.940 139 T HN 0.160 nan 8.240 nan 0.000 0.641 140 P HA -0.158 nan 4.420 nan 0.000 0.225 140 P C 1.510 178.857 177.300 0.078 0.000 1.148 140 P CA 1.069 64.247 63.100 0.130 0.000 0.779 140 P CB -0.239 31.533 31.700 0.120 0.000 0.780 141 H N -0.298 118.758 119.070 -0.023 0.000 2.545 141 H HA 0.032 4.587 4.556 -0.001 0.000 0.282 141 H C 1.467 176.773 175.328 -0.036 0.000 1.020 141 H CA 0.579 56.603 56.048 -0.040 0.000 1.243 141 H CB -1.193 28.524 29.762 -0.074 0.000 1.377 141 H HN 0.199 nan 8.280 nan 0.000 0.581 142 L N 0.780 121.697 121.223 -0.510 0.000 2.567 142 L HA 0.094 4.434 4.340 -0.001 0.000 0.225 142 L C -0.040 176.773 176.870 -0.095 0.000 1.119 142 L CA -0.214 54.399 54.840 -0.378 0.000 0.871 142 L CB -0.130 41.497 42.059 -0.720 0.000 1.036 142 L HN -0.064 nan 8.230 nan 0.000 0.459 143 D N 1.424 121.837 120.400 0.021 0.000 2.493 143 D HA 0.216 4.855 4.640 -0.001 0.000 0.240 143 D C 1.332 177.610 176.300 -0.037 0.000 1.142 143 D CA 1.387 55.493 54.000 0.176 0.000 0.872 143 D CB 0.953 41.849 40.800 0.160 0.000 1.173 143 D HN 0.271 nan 8.370 nan 0.000 0.467 144 G N 2.122 110.808 108.800 -0.191 0.000 2.179 144 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.260 144 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.260 144 G C 1.039 175.214 174.900 -1.208 0.000 0.977 144 G CA 0.663 45.248 45.100 -0.858 0.000 0.641 144 G HN 0.538 nan 8.290 nan 0.000 0.533 145 K N -0.873 119.227 120.400 -0.500 0.000 2.436 145 K HA 0.216 4.535 4.320 -0.001 0.000 0.198 145 K C 0.374 176.883 176.600 -0.152 0.000 1.174 145 K CA 0.014 56.102 56.287 -0.332 0.000 0.951 145 K CB 0.605 32.990 32.500 -0.191 0.000 1.040 145 K HN 0.515 nan 8.250 nan 0.000 0.536 146 H N 0.240 119.543 119.070 0.388 0.000 2.600 146 H HA 0.251 4.806 4.556 -0.001 0.000 0.357 146 H C -0.952 174.768 175.328 0.653 0.000 1.106 146 H CA -0.813 55.568 56.048 0.556 0.000 1.193 146 H CB 2.303 32.442 29.762 0.629 0.000 1.594 146 H HN -0.246 nan 8.280 nan 0.000 0.526 147 V N 3.884 124.135 119.914 0.560 0.000 2.427 147 V HA 0.019 4.139 4.120 -0.001 0.000 0.268 147 V C 0.553 176.874 176.094 0.378 0.000 1.046 147 V CA -0.443 62.081 62.300 0.374 0.000 0.970 147 V CB 0.901 32.800 31.823 0.127 0.000 1.001 147 V HN 0.411 nan 8.190 nan 0.000 0.476 148 V N 7.134 127.207 119.914 0.264 0.000 2.530 148 V HA 0.247 4.367 4.120 -0.001 0.000 0.282 148 V C 0.480 176.790 176.094 0.360 0.000 1.048 148 V CA 0.258 62.635 62.300 0.129 0.000 0.997 148 V CB 0.662 32.467 31.823 -0.029 0.000 0.987 148 V HN 0.945 nan 8.190 nan 0.000 0.477 149 F N 1.966 121.936 119.950 0.033 0.000 2.960 149 F HA 0.798 5.325 4.527 -0.000 0.000 0.345 149 F C 0.393 175.950 175.800 -0.405 0.000 1.147 149 F CA 0.074 58.102 58.000 0.046 0.000 1.099 149 F CB 0.195 39.197 39.000 0.004 0.000 1.219 149 F HN 0.590 nan 8.300 nan 0.000 0.525 150 G N 0.980 109.067 108.800 -1.188 0.000 2.489 150 G HA2 0.540 4.499 3.960 -0.001 0.000 0.305 150 G HA3 0.540 4.499 3.960 -0.001 0.000 0.305 150 G C -2.277 171.890 174.900 -1.222 0.000 1.311 150 G CA -0.487 43.547 45.100 -1.776 0.000 0.813 150 G HN 0.497 nan 8.290 nan 0.000 0.480 151 Q N -1.261 118.016 119.800 -0.873 0.000 2.482 151 Q HA 0.647 4.987 4.340 -0.001 0.000 0.286 151 Q C -1.412 174.413 176.000 -0.293 0.000 1.007 151 Q CA -0.986 54.575 55.803 -0.402 0.000 0.801 151 Q CB 2.066 30.736 28.738 -0.113 0.000 1.455 151 Q HN 0.523 nan 8.270 nan 0.000 0.398 152 V N 3.355 123.145 119.914 -0.207 0.000 2.529 152 V HA 0.039 4.159 4.120 -0.001 0.000 0.292 152 V C 1.057 177.090 176.094 -0.102 0.000 1.028 152 V CA 0.505 62.714 62.300 -0.152 0.000 1.074 152 V CB 0.164 31.909 31.823 -0.130 0.000 0.958 152 V HN 0.831 nan 8.190 nan 0.000 0.481 153 I N 0.602 121.130 120.570 -0.070 0.000 4.323 153 I HA 0.439 4.609 4.170 -0.001 0.000 0.328 153 I C 0.378 176.428 176.117 -0.112 0.000 1.310 153 I CA 0.134 61.404 61.300 -0.050 0.000 1.186 153 I CB 0.329 38.348 38.000 0.033 0.000 1.130 153 I HN 0.348 nan 8.210 nan 0.000 0.411 154 K N 1.695 122.032 120.400 -0.105 0.000 2.502 154 K HA 0.501 4.821 4.320 -0.001 0.000 0.257 154 K C 0.158 176.708 176.600 -0.083 0.000 0.938 154 K CA -0.191 56.012 56.287 -0.139 0.000 0.819 154 K CB 2.055 34.434 32.500 -0.203 0.000 1.333 154 K HN 0.206 nan 8.250 nan 0.000 0.434 155 G N 1.311 110.059 108.800 -0.087 0.000 2.137 155 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.237 155 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.237 155 G C 0.732 175.517 174.900 -0.192 0.000 1.002 155 G CA 0.524 45.569 45.100 -0.091 0.000 0.702 155 G HN 0.561 nan 8.290 nan 0.000 0.515 156 M N 1.145 120.612 119.600 -0.222 0.000 2.144 156 M HA 0.063 4.542 4.480 -0.001 0.000 0.260 156 M C 2.412 178.475 176.300 -0.395 0.000 1.067 156 M CA 2.992 58.145 55.300 -0.245 0.000 1.095 156 M CB -0.789 31.691 32.600 -0.199 0.000 1.365 156 M HN 0.534 nan 8.290 nan 0.000 0.406 157 G N -1.376 106.974 108.800 -0.751 0.000 2.448 157 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.219 157 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.219 157 G C 1.387 175.821 174.900 -0.778 0.000 1.127 157 G CA 1.077 45.388 45.100 -1.314 0.000 0.766 157 G HN 0.436 nan 8.290 nan 0.000 0.552 158 V N 1.178 120.834 119.914 -0.429 0.000 2.453 158 V HA -0.036 4.084 4.120 -0.001 0.000 0.247 158 V C 3.247 179.262 176.094 -0.132 0.000 1.048 158 V CA 1.722 63.956 62.300 -0.111 0.000 1.049 158 V CB -0.606 31.221 31.823 0.008 0.000 0.672 158 V HN 0.444 nan 8.190 nan 0.000 0.457 159 A N -0.136 122.583 122.820 -0.169 0.000 1.933 159 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 159 A C 2.265 179.751 177.584 -0.162 0.000 1.175 159 A CA 1.475 53.412 52.037 -0.167 0.000 0.628 159 A CB -0.347 18.569 19.000 -0.140 0.000 0.814 159 A HN 0.406 nan 8.150 nan 0.000 0.444 160 K N -0.113 120.183 120.400 -0.175 0.000 2.097 160 K HA -0.024 4.296 4.320 -0.001 0.000 0.205 160 K C 1.795 178.343 176.600 -0.086 0.000 1.050 160 K CA 1.195 57.404 56.287 -0.130 0.000 0.938 160 K CB -0.612 31.797 32.500 -0.150 0.000 0.718 160 K HN 0.612 nan 8.250 nan 0.000 0.442 161 I N 1.123 121.650 120.570 -0.073 0.000 2.179 161 I HA -0.286 3.883 4.170 -0.001 0.000 0.242 161 I C 2.361 178.446 176.117 -0.053 0.000 1.088 161 I CA 1.007 62.292 61.300 -0.024 0.000 1.357 161 I CB -0.316 37.702 38.000 0.029 0.000 1.051 161 I HN 0.026 nan 8.210 nan 0.000 0.409 162 L N 0.519 121.681 121.223 -0.103 0.000 2.012 162 L HA -0.273 4.066 4.340 -0.001 0.000 0.210 162 L C 2.683 179.477 176.870 -0.127 0.000 1.073 162 L CA 1.995 56.742 54.840 -0.153 0.000 0.748 162 L CB -0.689 41.185 42.059 -0.309 0.000 0.891 162 L HN 0.375 nan 8.230 nan 0.000 0.431 163 E N -0.043 120.085 120.200 -0.119 0.000 2.209 163 E HA -0.236 4.113 4.350 -0.001 0.000 0.196 163 E C 1.360 177.930 176.600 -0.051 0.000 0.993 163 E CA 1.260 57.609 56.400 -0.085 0.000 0.819 163 E CB 0.004 29.661 29.700 -0.072 0.000 0.745 163 E HN 0.477 nan 8.360 nan 0.000 0.477 164 N N 1.091 119.766 118.700 -0.042 0.000 2.270 164 N HA 0.042 4.781 4.740 -0.001 0.000 0.198 164 N C 0.100 175.601 175.510 -0.016 0.000 1.117 164 N CA 0.485 53.522 53.050 -0.021 0.000 0.845 164 N CB 0.966 39.445 38.487 -0.012 0.000 0.980 164 N HN 0.147 nan 8.380 nan 0.000 0.486 165 V N -0.278 119.623 119.914 -0.023 0.000 3.139 165 V HA 0.107 4.227 4.120 -0.001 0.000 0.307 165 V C 0.718 176.808 176.094 -0.007 0.000 1.095 165 V CA -0.963 61.330 62.300 -0.012 0.000 1.160 165 V CB 0.518 32.333 31.823 -0.013 0.000 1.003 165 V HN 0.139 nan 8.190 nan 0.000 0.489 166 E N 2.178 122.378 120.200 -0.000 0.000 2.414 166 E HA 0.416 4.766 4.350 -0.001 0.000 0.263 166 E C -0.317 176.284 176.600 0.003 0.000 1.000 166 E CA -0.152 56.249 56.400 0.002 0.000 0.914 166 E CB 0.990 30.692 29.700 0.004 0.000 0.948 166 E HN 1.052 nan 8.360 nan 0.000 0.444 167 V N 1.165 121.081 119.914 0.003 0.000 3.040 167 V HA 0.604 4.723 4.120 -0.001 0.000 0.312 167 V C -1.157 174.941 176.094 0.007 0.000 1.115 167 V CA -1.185 61.117 62.300 0.005 0.000 0.998 167 V CB 2.217 34.040 31.823 0.001 0.000 1.042 167 V HN 0.518 nan 8.190 nan 0.000 0.433 168 K N 2.234 122.639 120.400 0.009 0.000 2.449 168 K HA 0.658 4.978 4.320 -0.001 0.000 0.257 168 K C 0.689 177.295 176.600 0.011 0.000 0.989 168 K CA 0.280 56.573 56.287 0.010 0.000 0.916 168 K CB 0.727 33.233 32.500 0.011 0.000 1.136 168 K HN 1.592 nan 8.250 nan 0.000 0.439 169 G N 4.047 112.853 108.800 0.009 0.000 2.595 169 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.297 169 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.297 169 G C 0.438 175.344 174.900 0.010 0.000 1.181 169 G CA 0.318 45.424 45.100 0.011 0.000 0.963 169 G HN 0.600 nan 8.290 nan 0.000 0.541 170 E N 0.822 121.028 120.200 0.011 0.000 2.562 170 E HA 0.192 4.541 4.350 -0.001 0.000 0.214 170 E C 0.069 176.668 176.600 -0.001 0.000 0.979 170 E CA -0.112 56.288 56.400 0.001 0.000 1.002 170 E CB 0.604 30.302 29.700 -0.003 0.000 1.048 170 E HN 0.446 nan 8.360 nan 0.000 0.488 171 K N 2.471 122.879 120.400 0.014 0.000 2.248 171 K HA 0.267 4.587 4.320 -0.001 0.000 0.281 171 K C -2.663 173.949 176.600 0.020 0.000 1.054 171 K CA -2.076 54.226 56.287 0.025 0.000 0.903 171 K CB 0.846 33.369 32.500 0.037 0.000 1.077 171 K HN -0.187 nan 8.250 nan 0.000 0.474 172 P HA -0.114 nan 4.420 nan 0.000 0.264 172 P C 0.107 177.421 177.300 0.024 0.000 1.183 172 P CA 0.247 63.360 63.100 0.021 0.000 0.763 172 P CB 0.875 32.594 31.700 0.033 0.000 0.807 173 A N 4.523 127.354 122.820 0.017 0.000 1.902 173 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 173 A C 0.761 178.356 177.584 0.018 0.000 1.181 173 A CA 1.440 53.487 52.037 0.016 0.000 0.623 173 A CB -0.555 18.452 19.000 0.012 0.000 0.818 173 A HN 0.503 nan 8.150 nan 0.000 0.443 174 K N -0.473 119.939 120.400 0.020 0.000 2.118 174 K HA 0.464 4.784 4.320 -0.001 0.000 0.267 174 K C -0.781 175.839 176.600 0.034 0.000 0.991 174 K CA -0.838 55.463 56.287 0.023 0.000 0.916 174 K CB 1.446 33.959 32.500 0.021 0.000 1.041 174 K HN 0.215 nan 8.250 nan 0.000 0.455 175 L N 2.931 124.174 121.223 0.034 0.000 2.477 175 L HA 0.044 4.383 4.340 -0.001 0.000 0.272 175 L C -1.081 175.827 176.870 0.063 0.000 1.157 175 L CA 0.152 55.019 54.840 0.044 0.000 0.889 175 L CB -0.116 41.962 42.059 0.032 0.000 1.158 175 L HN 0.624 nan 8.230 nan 0.000 0.473 176 C N 5.283 124.642 119.300 0.098 0.000 2.264 176 C HA 0.707 5.166 4.460 -0.001 0.000 0.324 176 C C 0.124 175.244 174.990 0.217 0.000 1.267 176 C CA -0.898 58.218 59.018 0.163 0.000 1.618 176 C CB 0.398 28.249 27.740 0.185 0.000 2.278 176 C HN 0.707 nan 8.230 nan 0.000 0.499 177 V N 5.241 125.257 119.914 0.170 0.000 3.007 177 V HA 0.567 4.686 4.120 -0.001 0.000 0.311 177 V C -0.609 175.508 176.094 0.038 0.000 1.120 177 V CA -0.703 61.625 62.300 0.046 0.000 0.980 177 V CB 2.160 33.985 31.823 0.002 0.000 1.033 177 V HN 0.766 nan 8.190 nan 0.000 0.429 178 I N 5.686 126.156 120.570 -0.167 0.000 2.311 178 I HA 0.237 4.407 4.170 -0.001 0.000 0.297 178 I C 1.428 177.484 176.117 -0.101 0.000 1.131 178 I CA 0.451 61.634 61.300 -0.195 0.000 1.289 178 I CB 1.094 38.746 38.000 -0.580 0.000 1.446 178 I HN 0.823 nan 8.210 nan 0.000 0.524 179 A N 4.947 127.767 122.820 0.000 0.000 1.929 179 A HA -0.036 4.283 4.320 -0.001 0.000 0.216 179 A C 0.945 178.537 177.584 0.014 0.000 1.176 179 A CA 1.235 53.278 52.037 0.010 0.000 0.628 179 A CB 0.037 19.064 19.000 0.046 0.000 0.816 179 A HN 0.650 nan 8.150 nan 0.000 0.444 180 E N -1.969 118.269 120.200 0.063 0.000 2.383 180 E HA 0.560 4.910 4.350 -0.001 0.000 0.275 180 E C -0.988 175.669 176.600 0.095 0.000 0.918 180 E CA -0.271 56.186 56.400 0.094 0.000 0.764 180 E CB 1.901 31.718 29.700 0.195 0.000 1.252 180 E HN 0.636 nan 8.360 nan 0.000 0.449 181 C N 0.643 119.921 119.300 -0.037 0.000 3.321 181 C HA 1.108 5.568 4.460 -0.001 0.000 0.329 181 C C 0.318 174.932 174.990 -0.627 0.000 1.394 181 C CA 0.022 58.841 59.018 -0.333 0.000 1.291 181 C CB 0.939 28.677 27.740 -0.004 0.000 1.606 181 C HN 1.017 nan 8.230 nan 0.000 0.463 182 G N 0.029 108.177 108.800 -1.086 0.000 2.323 182 G HA2 0.496 4.456 3.960 -0.001 0.000 0.291 182 G HA3 0.496 4.456 3.960 -0.001 0.000 0.291 182 G C -2.237 172.428 174.900 -0.391 0.000 1.278 182 G CA -0.119 44.637 45.100 -0.572 0.000 0.860 182 G HN 1.180 nan 8.290 nan 0.000 0.504 183 E N -0.415 119.775 120.200 -0.017 0.000 2.183 183 E HA 0.614 4.964 4.350 -0.001 0.000 0.271 183 E C -0.725 176.002 176.600 0.211 0.000 0.919 183 E CA -0.738 55.716 56.400 0.090 0.000 0.781 183 E CB 1.456 31.177 29.700 0.034 0.000 1.140 183 E HN 0.401 nan 8.360 nan 0.000 0.402 184 L N 4.460 125.798 121.223 0.192 0.000 2.265 184 L HA 0.356 4.695 4.340 -0.001 0.000 0.288 184 L C 0.176 177.048 176.870 0.004 0.000 1.058 184 L CA -0.869 54.028 54.840 0.094 0.000 0.809 184 L CB 0.739 42.810 42.059 0.021 0.000 1.179 184 L HN 0.353 nan 8.230 nan 0.000 0.429 185 K N 2.031 122.424 120.400 -0.012 0.000 2.126 185 K HA 0.173 4.493 4.320 -0.001 0.000 0.257 185 K C -0.116 176.434 176.600 -0.084 0.000 1.007 185 K CA -0.717 55.549 56.287 -0.035 0.000 0.928 185 K CB 0.923 33.411 32.500 -0.020 0.000 1.013 185 K HN 0.457 nan 8.250 nan 0.000 0.473 186 E N -0.041 120.113 120.200 -0.077 0.000 2.502 186 E HA 0.105 4.455 4.350 -0.001 0.000 0.261 186 E C 0.717 177.260 176.600 -0.096 0.000 0.974 186 E CA 1.367 57.709 56.400 -0.097 0.000 0.936 186 E CB -0.114 29.549 29.700 -0.061 0.000 0.926 186 E HN 0.687 nan 8.360 nan 0.000 0.459 187 G N 3.458 112.184 108.800 -0.124 0.000 2.162 187 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.260 187 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.260 187 G C -0.304 174.533 174.900 -0.105 0.000 0.976 187 G CA 0.184 45.226 45.100 -0.098 0.000 0.655 187 G HN 0.646 nan 8.290 nan 0.000 0.533 188 D N 0.643 120.956 120.400 -0.145 0.000 2.255 188 D HA 0.464 5.104 4.640 -0.001 0.000 0.249 188 D C 0.355 176.555 176.300 -0.167 0.000 1.078 188 D CA -0.266 53.660 54.000 -0.124 0.000 0.896 188 D CB 1.198 41.936 40.800 -0.104 0.000 1.194 188 D HN 0.277 nan 8.370 nan 0.000 0.429 189 D N 0.982 121.333 120.400 -0.081 0.000 2.414 189 D HA -0.015 4.624 4.640 -0.001 0.000 0.242 189 D C 0.689 176.966 176.300 -0.038 0.000 1.129 189 D CA -0.075 53.904 54.000 -0.034 0.000 0.885 189 D CB 0.541 41.392 40.800 0.084 0.000 1.198 189 D HN 0.374 nan 8.370 nan 0.000 0.437 190 W N 2.727 124.033 121.300 0.010 0.000 2.325 190 W HA -0.055 4.604 4.660 -0.000 0.000 0.299 190 W C 2.017 178.476 176.519 -0.100 0.000 1.215 190 W CA 0.871 58.204 57.345 -0.020 0.000 1.244 190 W CB -0.359 29.116 29.460 0.026 0.000 1.140 190 W HN 0.738 nan 8.180 nan 0.000 0.523 191 G N 1.097 110.003 108.800 0.178 0.000 2.249 191 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.273 191 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.273 191 G C 0.366 175.128 174.900 -0.230 0.000 1.036 191 G CA 0.323 45.367 45.100 -0.094 0.000 0.824 191 G HN 0.642 nan 8.290 nan 0.000 0.504 192 I N -2.300 118.261 120.570 -0.016 0.000 3.941 192 I HA 0.504 4.673 4.170 -0.001 0.000 0.335 192 I C 1.013 177.125 176.117 -0.008 0.000 1.402 192 I CA -1.090 60.189 61.300 -0.035 0.000 1.112 192 I CB -0.239 37.782 38.000 0.035 0.000 1.043 192 I HN 0.173 nan 8.210 nan 0.000 0.395 193 F N 1.206 121.184 119.950 0.046 0.000 2.378 193 F HA 0.769 5.296 4.527 -0.001 0.000 0.319 193 F C -2.437 173.386 175.800 0.038 0.000 1.155 193 F CA -3.294 54.727 58.000 0.035 0.000 1.157 193 F CB -0.960 38.040 39.000 -0.001 0.000 1.252 193 F HN -0.208 nan 8.300 nan 0.000 0.550 194 P HA 0.069 nan 4.420 nan 0.000 0.276 194 P C -0.871 176.469 177.300 0.067 0.000 1.230 194 P CA -0.439 62.690 63.100 0.049 0.000 0.776 194 P CB 0.722 32.478 31.700 0.093 0.000 0.888 195 K N 2.528 122.908 120.400 -0.033 0.000 3.192 195 K HA 0.075 4.395 4.320 -0.001 0.000 0.269 195 K C 0.082 176.723 176.600 0.068 0.000 1.270 195 K CA 0.196 56.486 56.287 0.006 0.000 1.249 195 K CB -0.756 31.713 32.500 -0.051 0.000 1.528 195 K HN 0.503 nan 8.250 nan 0.000 0.360 196 D N -1.418 119.049 120.400 0.112 0.000 2.462 196 D HA 0.110 4.749 4.640 -0.001 0.000 0.221 196 D C 1.041 177.425 176.300 0.139 0.000 1.173 196 D CA -0.145 53.917 54.000 0.105 0.000 0.831 196 D CB 0.309 41.165 40.800 0.094 0.000 1.001 196 D HN 0.252 nan 8.370 nan 0.000 0.499 197 G N 0.787 109.666 108.800 0.131 0.000 2.196 197 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.268 197 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.268 197 G C 1.147 176.099 174.900 0.086 0.000 0.975 197 G CA 0.934 46.096 45.100 0.103 0.000 0.648 197 G HN 0.763 nan 8.290 nan 0.000 0.538 198 S N -0.601 115.172 115.700 0.122 0.000 2.593 198 S HA 0.406 4.876 4.470 -0.001 0.000 0.217 198 S C 2.240 176.832 174.600 -0.013 0.000 0.966 198 S CA 1.277 59.507 58.200 0.050 0.000 0.914 198 S CB 0.185 63.490 63.200 0.176 0.000 0.776 198 S HN 2.325 nan 8.310 nan 0.000 0.523 199 G N 1.421 110.219 108.800 -0.003 0.000 2.184 199 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.264 199 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.264 199 G C -0.158 174.684 174.900 -0.096 0.000 0.975 199 G CA 0.167 45.225 45.100 -0.070 0.000 0.642 199 G HN 0.684 nan 8.290 nan 0.000 0.536 200 D N 1.245 121.631 120.400 -0.023 0.000 2.451 200 D HA 0.341 4.981 4.640 -0.001 0.000 0.254 200 D C 1.608 177.821 176.300 -0.145 0.000 1.204 200 D CA 0.729 54.712 54.000 -0.028 0.000 0.896 200 D CB 0.563 41.416 40.800 0.088 0.000 1.136 200 D HN 0.466 nan 8.370 nan 0.000 0.499 201 S N 3.128 118.586 115.700 -0.404 0.000 2.614 201 S HA 0.070 4.539 4.470 -0.001 0.000 0.230 201 S C 0.412 174.725 174.600 -0.479 0.000 0.952 201 S CA -0.453 57.449 58.200 -0.497 0.000 0.949 201 S CB -0.100 62.790 63.200 -0.517 0.000 0.786 201 S HN 0.468 nan 8.310 nan 0.000 0.478 202 H N 1.753 120.856 119.070 0.054 0.000 2.499 202 H HA 0.476 5.032 4.556 -0.001 0.000 0.340 202 H C -2.971 172.458 175.328 0.169 0.000 1.148 202 H CA -2.333 53.766 56.048 0.085 0.000 1.215 202 H CB 0.785 30.521 29.762 -0.043 0.000 1.529 202 H HN 0.128 nan 8.280 nan 0.000 0.510 203 P HA -0.052 nan 4.420 nan 0.000 0.267 203 P C 0.545 177.994 177.300 0.248 0.000 1.200 203 P CA 0.038 63.281 63.100 0.239 0.000 0.772 203 P CB 0.972 32.777 31.700 0.175 0.000 0.855 204 D N 0.710 121.188 120.400 0.129 0.000 2.264 204 D HA -0.033 4.607 4.640 -0.001 0.000 0.208 204 D C 0.158 176.242 176.300 -0.362 0.000 0.966 204 D CA 1.327 55.275 54.000 -0.087 0.000 0.864 204 D CB -0.140 40.532 40.800 -0.214 0.000 0.933 204 D HN 0.343 nan 8.370 nan 0.000 0.499 205 F N 0.082 120.057 119.950 0.042 0.000 2.426 205 F HA 0.255 4.781 4.527 -0.001 0.000 0.348 205 F C -1.423 174.246 175.800 -0.218 0.000 1.124 205 F CA -2.288 55.662 58.000 -0.083 0.000 1.008 205 F CB 2.051 41.008 39.000 -0.071 0.000 1.139 205 F HN -0.251 nan 8.300 nan 0.000 0.452 206 P HA -0.136 nan 4.420 nan 0.000 0.222 206 P C 0.763 177.910 177.300 -0.254 0.000 1.147 206 P CA 1.213 63.883 63.100 -0.716 0.000 0.790 206 P CB 0.318 31.385 31.700 -1.056 0.000 0.780 207 E N -0.167 119.958 120.200 -0.125 0.000 2.338 207 E HA -0.114 4.236 4.350 -0.001 0.000 0.197 207 E C 1.292 177.848 176.600 -0.074 0.000 1.007 207 E CA 0.870 57.221 56.400 -0.081 0.000 0.849 207 E CB -0.789 28.874 29.700 -0.061 0.000 0.774 207 E HN 0.303 nan 8.360 nan 0.000 0.506 208 D N -0.164 120.201 120.400 -0.057 0.000 2.350 208 D HA 0.123 4.762 4.640 -0.001 0.000 0.213 208 D C 0.341 176.593 176.300 -0.080 0.000 1.031 208 D CA 0.234 54.179 54.000 -0.091 0.000 0.861 208 D CB 0.104 40.869 40.800 -0.058 0.000 0.926 208 D HN 0.110 nan 8.370 nan 0.000 0.520 209 A N 0.692 123.507 122.820 -0.008 0.000 2.332 209 A HA 0.122 4.442 4.320 -0.001 0.000 0.258 209 A C 0.954 178.558 177.584 0.035 0.000 1.087 209 A CA -0.312 51.767 52.037 0.071 0.000 0.802 209 A CB 0.663 19.789 19.000 0.209 0.000 1.042 209 A HN -0.182 nan 8.150 nan 0.000 0.489 210 D N -0.031 120.406 120.400 0.063 0.000 2.264 210 D HA -0.054 4.585 4.640 -0.001 0.000 0.208 210 D C 0.900 177.232 176.300 0.053 0.000 0.966 210 D CA 0.787 54.817 54.000 0.050 0.000 0.864 210 D CB -0.169 40.675 40.800 0.073 0.000 0.933 210 D HN 0.246 nan 8.370 nan 0.000 0.499 211 V N 1.568 121.525 119.914 0.071 0.000 2.655 211 V HA -0.052 4.067 4.120 -0.001 0.000 0.300 211 V C 0.164 176.283 176.094 0.042 0.000 1.044 211 V CA -0.351 61.989 62.300 0.066 0.000 1.095 211 V CB 1.172 33.053 31.823 0.096 0.000 0.952 211 V HN -0.004 nan 8.190 nan 0.000 0.485 212 D N 4.754 125.174 120.400 0.033 0.000 2.383 212 D HA 0.066 4.705 4.640 -0.001 0.000 0.252 212 D C 1.101 177.414 176.300 0.020 0.000 1.166 212 D CA 0.108 54.120 54.000 0.021 0.000 0.879 212 D CB 1.221 42.032 40.800 0.019 0.000 1.164 212 D HN 0.598 nan 8.370 nan 0.000 0.462 213 L N 3.634 124.861 121.223 0.007 0.000 2.362 213 L HA -0.118 4.221 4.340 -0.001 0.000 0.219 213 L C 2.119 178.996 176.870 0.012 0.000 1.134 213 L CA 0.760 55.604 54.840 0.006 0.000 0.807 213 L CB -0.164 41.884 42.059 -0.020 0.000 0.927 213 L HN 0.304 nan 8.230 nan 0.000 0.447 214 K N -0.454 119.952 120.400 0.010 0.000 2.432 214 K HA -0.088 4.231 4.320 -0.001 0.000 0.196 214 K C 0.549 177.158 176.600 0.014 0.000 1.038 214 K CA 0.280 56.574 56.287 0.011 0.000 0.986 214 K CB -0.048 32.457 32.500 0.008 0.000 0.782 214 K HN 0.065 nan 8.250 nan 0.000 0.485 215 D N 1.381 121.793 120.400 0.019 0.000 2.551 215 D HA 0.009 4.648 4.640 -0.001 0.000 0.223 215 D C 0.840 177.153 176.300 0.022 0.000 1.144 215 D CA -0.077 53.935 54.000 0.020 0.000 1.025 215 D CB 0.470 41.284 40.800 0.023 0.000 1.085 215 D HN -0.221 nan 8.370 nan 0.000 0.506 216 V N 2.580 122.505 119.914 0.018 0.000 2.490 216 V HA -0.209 3.910 4.120 -0.001 0.000 0.250 216 V C 1.728 177.830 176.094 0.013 0.000 1.061 216 V CA 1.468 63.778 62.300 0.017 0.000 1.064 216 V CB -0.185 31.645 31.823 0.013 0.000 0.670 216 V HN 0.420 nan 8.190 nan 0.000 0.461 217 D N -0.045 120.362 120.400 0.011 0.000 2.117 217 D HA -0.111 4.529 4.640 -0.001 0.000 0.198 217 D C 2.273 178.576 176.300 0.005 0.000 0.982 217 D CA 1.020 55.024 54.000 0.007 0.000 0.828 217 D CB -0.165 40.639 40.800 0.007 0.000 0.967 217 D HN 0.401 nan 8.370 nan 0.000 0.464 218 K N 0.377 120.783 120.400 0.010 0.000 2.097 218 K HA -0.051 4.268 4.320 -0.001 0.000 0.205 218 K C 2.081 178.680 176.600 -0.001 0.000 1.050 218 K CA 0.447 56.739 56.287 0.009 0.000 0.938 218 K CB 0.132 32.646 32.500 0.023 0.000 0.718 218 K HN 0.168 nan 8.250 nan 0.000 0.442 219 I N 1.293 121.873 120.570 0.015 0.000 2.315 219 I HA -0.225 3.945 4.170 -0.001 0.000 0.248 219 I C 2.396 178.503 176.117 -0.017 0.000 1.117 219 I CA 0.814 62.128 61.300 0.024 0.000 1.404 219 I CB -0.837 37.202 38.000 0.065 0.000 1.071 219 I HN 0.114 nan 8.210 nan 0.000 0.419 220 L N 1.074 122.291 121.223 -0.010 0.000 2.012 220 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 220 L C 2.370 179.217 176.870 -0.039 0.000 1.073 220 L CA 1.832 56.660 54.840 -0.019 0.000 0.748 220 L CB -0.779 41.275 42.059 -0.009 0.000 0.891 220 L HN 0.120 nan 8.230 nan 0.000 0.431 221 L N -1.267 119.934 121.223 -0.038 0.000 2.093 221 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 221 L C 2.502 179.321 176.870 -0.085 0.000 1.085 221 L CA 1.218 56.033 54.840 -0.041 0.000 0.755 221 L CB -0.500 41.548 42.059 -0.020 0.000 0.904 221 L HN 0.248 nan 8.230 nan 0.000 0.435 222 I N -0.722 119.755 120.570 -0.154 0.000 2.226 222 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 222 I C 2.615 178.527 176.117 -0.341 0.000 1.100 222 I CA 1.095 62.174 61.300 -0.367 0.000 1.374 222 I CB -0.230 37.432 38.000 -0.563 0.000 1.057 222 I HN 0.151 nan 8.210 nan 0.000 0.413 223 S N 0.034 115.604 115.700 -0.218 0.000 2.368 223 S HA -0.214 4.255 4.470 -0.001 0.000 0.225 223 S C 2.004 176.558 174.600 -0.078 0.000 1.030 223 S CA 1.228 59.343 58.200 -0.142 0.000 0.999 223 S CB -0.270 62.894 63.200 -0.060 0.000 0.844 223 S HN 0.429 nan 8.310 nan 0.000 0.459 224 E N 1.173 121.337 120.200 -0.060 0.000 2.106 224 E HA -0.194 4.155 4.350 -0.001 0.000 0.192 224 E C 1.737 178.327 176.600 -0.016 0.000 0.984 224 E CA 1.103 57.488 56.400 -0.025 0.000 0.806 224 E CB -0.223 29.464 29.700 -0.021 0.000 0.750 224 E HN 0.422 nan 8.360 nan 0.000 0.458 225 D N 0.302 120.682 120.400 -0.033 0.000 2.084 225 D HA -0.139 4.501 4.640 -0.001 0.000 0.194 225 D C 2.294 178.599 176.300 0.009 0.000 0.990 225 D CA 1.121 55.123 54.000 0.004 0.000 0.826 225 D CB -0.312 40.524 40.800 0.060 0.000 0.971 225 D HN 0.173 nan 8.370 nan 0.000 0.453 226 L N 0.073 121.278 121.223 -0.030 0.000 2.046 226 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 226 L C 2.673 179.566 176.870 0.038 0.000 1.077 226 L CA 1.234 56.068 54.840 -0.009 0.000 0.747 226 L CB -0.504 41.498 42.059 -0.094 0.000 0.896 226 L HN 0.114 nan 8.230 nan 0.000 0.432 227 K N 0.563 121.004 120.400 0.068 0.000 2.057 227 K HA -0.263 4.056 4.320 -0.001 0.000 0.207 227 K C 1.949 178.647 176.600 0.163 0.000 1.049 227 K CA 1.998 58.394 56.287 0.181 0.000 0.931 227 K CB -0.113 32.462 32.500 0.125 0.000 0.714 227 K HN 0.181 nan 8.250 nan 0.000 0.440 228 N N 0.978 119.722 118.700 0.074 0.000 2.104 228 N HA -0.157 4.583 4.740 -0.001 0.000 0.190 228 N C 1.678 177.200 175.510 0.020 0.000 1.024 228 N CA 1.634 54.711 53.050 0.046 0.000 0.853 228 N CB -0.122 38.372 38.487 0.013 0.000 1.008 228 N HN 0.267 nan 8.380 nan 0.000 0.424 229 I N -0.326 120.244 120.570 -0.000 0.000 2.252 229 I HA -0.122 4.048 4.170 -0.001 0.000 0.245 229 I C 2.384 178.484 176.117 -0.029 0.000 1.102 229 I CA 1.116 62.383 61.300 -0.055 0.000 1.385 229 I CB -0.813 37.178 38.000 -0.016 0.000 1.064 229 I HN 0.274 nan 8.210 nan 0.000 0.414 230 G N 1.029 109.820 108.800 -0.015 0.000 2.440 230 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.218 230 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.218 230 G C 1.362 176.276 174.900 0.023 0.000 1.154 230 G CA 1.250 46.219 45.100 -0.219 0.000 0.767 230 G HN 0.471 nan 8.290 nan 0.000 0.552 231 N N -0.214 118.597 118.700 0.185 0.000 2.166 231 N HA -0.088 4.652 4.740 -0.001 0.000 0.186 231 N C 2.249 177.860 175.510 0.168 0.000 1.019 231 N CA 1.307 54.509 53.050 0.254 0.000 0.856 231 N CB -0.184 38.399 38.487 0.160 0.000 0.993 231 N HN 0.205 nan 8.380 nan 0.000 0.426 232 T N 0.759 115.318 114.554 0.007 0.000 2.665 232 T HA -0.136 4.214 4.350 -0.001 0.000 0.268 232 T C 1.406 176.027 174.700 -0.132 0.000 1.035 232 T CA 1.201 63.227 62.100 -0.123 0.000 1.151 232 T CB -0.356 68.325 68.868 -0.311 0.000 0.862 232 T HN 0.152 nan 8.240 nan 0.000 0.438 233 F N 0.285 120.234 119.950 -0.000 0.000 2.146 233 F HA 0.115 4.641 4.527 -0.001 0.000 0.298 233 F C 1.974 177.755 175.800 -0.031 0.000 1.096 233 F CA 0.211 58.180 58.000 -0.052 0.000 1.275 233 F CB -0.930 38.018 39.000 -0.086 0.000 1.008 233 F HN 0.110 nan 8.300 nan 0.000 0.480 234 F N 1.189 121.240 119.950 0.168 0.000 2.126 234 F HA -0.230 4.297 4.527 -0.001 0.000 0.299 234 F C 2.180 178.039 175.800 0.098 0.000 1.096 234 F CA 1.753 59.884 58.000 0.218 0.000 1.255 234 F CB -0.326 38.898 39.000 0.373 0.000 0.997 234 F HN -0.159 nan 8.300 nan 0.000 0.479 235 K N -0.764 119.815 120.400 0.297 0.000 2.288 235 K HA -0.018 4.301 4.320 -0.001 0.000 0.201 235 K C 1.503 178.103 176.600 -0.001 0.000 1.048 235 K CA 1.112 57.511 56.287 0.188 0.000 0.956 235 K CB -0.118 32.471 32.500 0.148 0.000 0.746 235 K HN 0.078 nan 8.250 nan 0.000 0.461 236 S N 1.086 116.740 115.700 -0.076 0.000 2.679 236 S HA 0.049 4.518 4.470 -0.001 0.000 0.233 236 S C -0.280 174.112 174.600 -0.346 0.000 0.951 236 S CA -0.089 58.021 58.200 -0.150 0.000 0.973 236 S CB 0.100 63.246 63.200 -0.089 0.000 0.778 236 S HN 0.240 nan 8.310 nan 0.000 0.477 237 Q N 0.784 120.186 119.800 -0.663 0.000 2.468 237 Q HA -0.209 4.131 4.340 -0.001 0.000 0.256 237 Q C -0.142 174.985 176.000 -1.456 0.000 0.984 237 Q CA 0.357 55.275 55.803 -1.475 0.000 1.110 237 Q CB -1.436 26.812 28.738 -0.816 0.000 1.527 237 Q HN 0.395 nan 8.270 nan 0.000 0.535 238 N N -0.055 118.178 118.700 -0.778 0.000 2.868 238 N HA 0.084 4.824 4.740 -0.001 0.000 0.252 238 N C 0.162 175.446 175.510 -0.377 0.000 1.130 238 N CA -0.129 52.621 53.050 -0.500 0.000 1.026 238 N CB -0.052 38.330 38.487 -0.175 0.000 1.335 238 N HN 0.284 nan 8.380 nan 0.000 0.516 239 W N 1.639 122.880 121.300 -0.098 0.000 2.358 239 W HA -0.131 4.528 4.660 -0.001 0.000 0.303 239 W C 1.676 178.153 176.519 -0.070 0.000 1.208 239 W CA 0.128 57.427 57.345 -0.077 0.000 1.274 239 W CB 0.124 29.530 29.460 -0.090 0.000 1.138 239 W HN 0.415 nan 8.180 nan 0.000 0.515 240 E N 0.031 120.266 120.200 0.058 0.000 2.051 240 E HA -0.216 4.134 4.350 -0.001 0.000 0.192 240 E C 2.224 178.733 176.600 -0.152 0.000 0.991 240 E CA 1.488 57.868 56.400 -0.033 0.000 0.799 240 E CB -0.491 29.167 29.700 -0.069 0.000 0.748 240 E HN 0.107 nan 8.360 nan 0.000 0.449 241 M N 0.020 119.417 119.600 -0.339 0.000 2.254 241 M HA 0.062 4.542 4.480 -0.001 0.000 0.265 241 M C 2.264 178.279 176.300 -0.474 0.000 1.066 241 M CA 1.143 56.048 55.300 -0.658 0.000 1.123 241 M CB -0.896 30.773 32.600 -1.552 0.000 1.388 241 M HN 0.186 nan 8.290 nan 0.000 0.425 242 A N 0.630 123.325 122.820 -0.209 0.000 1.877 242 A HA -0.138 4.181 4.320 -0.001 0.000 0.216 242 A C 2.228 179.637 177.584 -0.292 0.000 1.186 242 A CA 1.381 53.329 52.037 -0.148 0.000 0.620 242 A CB -0.848 18.279 19.000 0.211 0.000 0.822 242 A HN 0.441 nan 8.150 nan 0.000 0.443 243 I N -0.506 120.070 120.570 0.010 0.000 2.286 243 I HA -0.280 3.890 4.170 -0.001 0.000 0.248 243 I C 2.477 178.598 176.117 0.006 0.000 1.115 243 I CA 1.414 62.779 61.300 0.108 0.000 1.392 243 I CB -0.254 37.818 38.000 0.120 0.000 1.065 243 I HN 0.303 nan 8.210 nan 0.000 0.418 244 K N 0.608 120.958 120.400 -0.082 0.000 2.063 244 K HA -0.187 4.133 4.320 -0.001 0.000 0.208 244 K C 2.149 178.709 176.600 -0.067 0.000 1.048 244 K CA 1.172 57.411 56.287 -0.080 0.000 0.928 244 K CB -0.046 32.377 32.500 -0.129 0.000 0.713 244 K HN 0.192 nan 8.250 nan 0.000 0.442 245 K N 0.213 120.539 120.400 -0.123 0.000 2.062 245 K HA -0.084 4.236 4.320 -0.001 0.000 0.205 245 K C 2.167 178.756 176.600 -0.019 0.000 1.051 245 K CA 1.368 57.605 56.287 -0.083 0.000 0.941 245 K CB -0.552 31.894 32.500 -0.091 0.000 0.719 245 K HN 0.349 nan 8.250 nan 0.000 0.440 246 Y N 1.351 121.691 120.300 0.068 0.000 2.224 246 Y HA -0.202 4.347 4.550 -0.001 0.000 0.289 246 Y C 2.559 178.478 175.900 0.032 0.000 1.146 246 Y CA 1.094 59.223 58.100 0.048 0.000 1.182 246 Y CB -0.490 38.006 38.460 0.060 0.000 0.983 246 Y HN 0.052 nan 8.280 nan 0.000 0.524 247 T N -0.014 114.640 114.554 0.166 0.000 2.821 247 T HA -0.192 4.157 4.350 -0.001 0.000 0.267 247 T C 1.797 176.535 174.700 0.063 0.000 1.046 247 T CA 1.458 63.614 62.100 0.093 0.000 1.139 247 T CB -0.178 68.724 68.868 0.056 0.000 0.871 247 T HN 0.265 nan 8.240 nan 0.000 0.454 248 K N 0.845 121.273 120.400 0.047 0.000 2.097 248 K HA -0.054 4.265 4.320 -0.001 0.000 0.205 248 K C 2.175 178.852 176.600 0.128 0.000 1.050 248 K CA 0.805 57.126 56.287 0.056 0.000 0.938 248 K CB -0.260 32.256 32.500 0.027 0.000 0.718 248 K HN 0.110 nan 8.250 nan 0.000 0.442 249 V N 1.986 121.953 119.914 0.089 0.000 2.282 249 V HA -0.293 3.827 4.120 -0.001 0.000 0.249 249 V C 2.281 178.444 176.094 0.116 0.000 1.057 249 V CA 1.803 64.150 62.300 0.079 0.000 1.032 249 V CB -0.397 31.474 31.823 0.080 0.000 0.645 249 V HN 0.353 nan 8.190 nan 0.000 0.447 250 L N -0.799 120.484 121.223 0.100 0.000 2.131 250 L HA -0.155 4.185 4.340 -0.001 0.000 0.210 250 L C 2.755 179.670 176.870 0.075 0.000 1.092 250 L CA 1.426 56.312 54.840 0.077 0.000 0.759 250 L CB -0.636 41.460 42.059 0.061 0.000 0.903 250 L HN 0.269 nan 8.230 nan 0.000 0.435 251 R N -0.845 119.704 120.500 0.081 0.000 2.081 251 R HA -0.171 4.168 4.340 -0.001 0.000 0.235 251 R C 2.272 178.586 176.300 0.023 0.000 1.131 251 R CA 1.584 57.706 56.100 0.037 0.000 0.960 251 R CB -0.476 29.810 30.300 -0.022 0.000 0.856 251 R HN 0.309 nan 8.270 nan 0.000 0.436 252 Y N 0.208 120.492 120.300 -0.027 0.000 2.242 252 Y HA -0.202 4.348 4.550 -0.000 0.000 0.291 252 Y C 2.453 178.342 175.900 -0.018 0.000 1.137 252 Y CA 0.999 59.083 58.100 -0.028 0.000 1.181 252 Y CB -0.101 38.326 38.460 -0.055 0.000 0.989 252 Y HN -0.175 nan 8.280 nan 0.000 0.527 253 V N 0.022 120.019 119.914 0.137 0.000 2.358 253 V HA -0.281 3.839 4.120 -0.001 0.000 0.246 253 V C 2.260 178.378 176.094 0.040 0.000 1.047 253 V CA 2.129 64.474 62.300 0.073 0.000 1.035 253 V CB -0.471 31.386 31.823 0.056 0.000 0.658 253 V HN 0.429 nan 8.190 nan 0.000 0.452 254 E N 0.294 120.514 120.200 0.032 0.000 2.085 254 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 254 E C 2.249 178.849 176.600 0.001 0.000 0.994 254 E CA 1.556 57.965 56.400 0.015 0.000 0.801 254 E CB -0.396 29.313 29.700 0.016 0.000 0.743 254 E HN 0.587 nan 8.360 nan 0.000 0.453 255 G N 0.084 108.873 108.800 -0.019 0.000 2.408 255 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.217 255 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.217 255 G C 1.656 176.543 174.900 -0.021 0.000 1.150 255 G CA 0.866 45.943 45.100 -0.039 0.000 0.776 255 G HN 0.325 nan 8.290 nan 0.000 0.542 256 S N 0.155 115.852 115.700 -0.005 0.000 2.357 256 S HA -0.050 4.420 4.470 -0.001 0.000 0.221 256 S C 2.478 177.083 174.600 0.009 0.000 1.031 256 S CA 1.049 59.254 58.200 0.009 0.000 0.982 256 S CB -0.219 62.999 63.200 0.031 0.000 0.853 256 S HN 0.407 nan 8.310 nan 0.000 0.458 257 R N 0.658 121.165 120.500 0.011 0.000 2.127 257 R HA -0.012 4.328 4.340 -0.001 0.000 0.238 257 R C 2.453 178.756 176.300 0.005 0.000 1.134 257 R CA 1.246 57.352 56.100 0.009 0.000 0.975 257 R CB -0.433 29.873 30.300 0.011 0.000 0.865 257 R HN 0.495 nan 8.270 nan 0.000 0.447 258 A N 0.761 123.582 122.820 0.002 0.000 1.970 258 A HA 0.060 4.379 4.320 -0.001 0.000 0.216 258 A C 2.211 179.795 177.584 -0.001 0.000 1.170 258 A CA 1.284 53.321 52.037 -0.000 0.000 0.645 258 A CB -0.225 18.773 19.000 -0.003 0.000 0.816 258 A HN 0.354 nan 8.150 nan 0.000 0.447 259 A N -0.624 122.194 122.820 -0.003 0.000 2.021 259 A HA 0.598 4.918 4.320 -0.001 0.000 0.216 259 A C 1.453 179.037 177.584 0.001 0.000 1.163 259 A CA 0.969 53.004 52.037 -0.002 0.000 0.676 259 A CB -0.540 18.457 19.000 -0.005 0.000 0.818 259 A HN 0.843 nan 8.150 nan 0.000 0.453 260 A N 0.318 123.140 122.820 0.004 0.000 2.242 260 A HA 0.554 4.873 4.320 -0.001 0.000 0.304 260 A C -0.072 177.514 177.584 0.005 0.000 1.100 260 A CA -0.657 51.383 52.037 0.005 0.000 0.860 260 A CB 0.232 19.236 19.000 0.008 0.000 1.168 260 A HN 0.458 nan 8.150 nan 0.000 0.503 261 E N 0.131 120.334 120.200 0.005 0.000 2.366 261 E HA 0.067 4.417 4.350 -0.001 0.000 0.266 261 E C -0.408 176.195 176.600 0.005 0.000 1.051 261 E CA -0.264 56.139 56.400 0.004 0.000 0.884 261 E CB 0.594 30.297 29.700 0.004 0.000 1.006 261 E HN 0.663 nan 8.360 nan 0.000 0.417 262 D N 2.187 122.590 120.400 0.004 0.000 2.303 262 D HA -0.284 4.356 4.640 -0.001 0.000 0.190 262 D C 1.778 178.080 176.300 0.004 0.000 1.011 262 D CA 2.970 56.972 54.000 0.004 0.000 0.860 262 D CB -0.098 40.704 40.800 0.004 0.000 0.961 262 D HN 0.609 nan 8.370 nan 0.000 0.453 263 A N -0.377 122.445 122.820 0.004 0.000 2.014 263 A HA -0.116 4.204 4.320 -0.001 0.000 0.218 263 A C 1.810 179.397 177.584 0.004 0.000 1.163 263 A CA 1.538 53.577 52.037 0.004 0.000 0.652 263 A CB -0.228 18.774 19.000 0.003 0.000 0.808 263 A HN 0.151 nan 8.150 nan 0.000 0.449 264 D N -0.125 120.278 120.400 0.005 0.000 2.103 264 D HA -0.035 4.605 4.640 -0.001 0.000 0.199 264 D C 2.153 178.457 176.300 0.006 0.000 0.978 264 D CA 1.455 55.458 54.000 0.006 0.000 0.829 264 D CB -0.678 40.126 40.800 0.007 0.000 0.981 264 D HN 0.369 nan 8.370 nan 0.000 0.464 265 G N 0.720 109.524 108.800 0.007 0.000 2.462 265 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.220 265 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.220 265 G C 1.648 176.552 174.900 0.007 0.000 1.121 265 G CA 1.122 46.227 45.100 0.008 0.000 0.758 265 G HN 0.376 nan 8.290 nan 0.000 0.559 266 A N 0.650 123.473 122.820 0.005 0.000 2.024 266 A HA -0.024 4.296 4.320 -0.001 0.000 0.220 266 A C 2.223 179.809 177.584 0.002 0.000 1.164 266 A CA 1.846 53.885 52.037 0.003 0.000 0.643 266 A CB -0.335 18.666 19.000 0.002 0.000 0.806 266 A HN 0.400 nan 8.150 nan 0.000 0.451 267 K N -0.634 119.768 120.400 0.003 0.000 2.360 267 K HA 0.020 4.340 4.320 -0.001 0.000 0.201 267 K C 1.137 177.738 176.600 0.001 0.000 1.046 267 K CA 0.860 57.148 56.287 0.001 0.000 0.945 267 K CB -0.213 32.289 32.500 0.002 0.000 0.750 267 K HN 0.514 nan 8.250 nan 0.000 0.464 268 L N 0.359 121.584 121.223 0.004 0.000 2.607 268 L HA -0.004 4.336 4.340 -0.001 0.000 0.228 268 L C 1.963 178.834 176.870 0.002 0.000 1.123 268 L CA -0.037 54.806 54.840 0.005 0.000 0.890 268 L CB 0.024 42.090 42.059 0.013 0.000 1.103 268 L HN 0.098 nan 8.230 nan 0.000 0.468 269 Q N 0.405 120.204 119.800 -0.000 0.000 2.079 269 Q HA -0.107 4.232 4.340 -0.001 0.000 0.200 269 Q C -0.274 175.720 176.000 -0.010 0.000 0.974 269 Q CA 1.432 57.233 55.803 -0.003 0.000 0.840 269 Q CB -1.337 27.399 28.738 -0.003 0.000 0.898 269 Q HN 0.367 nan 8.270 nan 0.000 0.430 270 P HA -0.147 nan 4.420 nan 0.000 0.215 270 P C 1.811 179.096 177.300 -0.026 0.000 1.157 270 P CA 1.063 64.151 63.100 -0.019 0.000 0.874 270 P CB -0.067 31.622 31.700 -0.017 0.000 0.790 271 V N -0.601 119.302 119.914 -0.019 0.000 2.427 271 V HA -0.202 3.918 4.120 -0.001 0.000 0.248 271 V C 2.120 178.201 176.094 -0.022 0.000 1.051 271 V CA 2.177 64.464 62.300 -0.022 0.000 1.048 271 V CB -1.312 30.503 31.823 -0.013 0.000 0.666 271 V HN 0.039 nan 8.190 nan 0.000 0.456 272 A N -0.252 122.561 122.820 -0.012 0.000 1.877 272 A HA -0.176 4.144 4.320 -0.001 0.000 0.216 272 A C 2.122 179.689 177.584 -0.028 0.000 1.186 272 A CA 2.019 54.051 52.037 -0.008 0.000 0.620 272 A CB -0.764 18.237 19.000 0.003 0.000 0.822 272 A HN 0.505 nan 8.150 nan 0.000 0.443 273 L N 1.083 122.287 121.223 -0.031 0.000 1.990 273 L HA -0.210 4.130 4.340 -0.001 0.000 0.213 273 L C 2.825 179.651 176.870 -0.074 0.000 1.072 273 L CA 3.058 57.873 54.840 -0.042 0.000 0.755 273 L CB -0.922 41.117 42.059 -0.034 0.000 0.889 273 L HN 0.551 nan 8.230 nan 0.000 0.432 274 S N -2.162 113.486 115.700 -0.086 0.000 2.382 274 S HA -0.212 4.257 4.470 -0.001 0.000 0.228 274 S C 2.135 176.600 174.600 -0.226 0.000 1.027 274 S CA 1.208 59.326 58.200 -0.137 0.000 0.991 274 S CB -1.515 61.614 63.200 -0.117 0.000 0.823 274 S HN 0.566 nan 8.310 nan 0.000 0.469 275 C N 1.100 120.286 119.300 -0.190 0.000 2.446 275 C HA 0.105 4.564 4.460 -0.001 0.000 0.277 275 C C 2.806 177.667 174.990 -0.215 0.000 1.275 275 C CA 0.510 59.363 59.018 -0.275 0.000 1.727 275 C CB -1.371 26.340 27.740 -0.049 0.000 2.010 275 C HN 0.534 nan 8.230 nan 0.000 0.486 276 V N 1.081 120.933 119.914 -0.104 0.000 2.343 276 V HA -0.225 3.894 4.120 -0.001 0.000 0.247 276 V C 2.320 178.361 176.094 -0.088 0.000 1.051 276 V CA 1.823 64.085 62.300 -0.064 0.000 1.036 276 V CB -0.602 31.200 31.823 -0.035 0.000 0.654 276 V HN 0.553 nan 8.190 nan 0.000 0.451 277 L N -0.130 121.023 121.223 -0.117 0.000 2.046 277 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 277 L C 2.277 179.062 176.870 -0.142 0.000 1.077 277 L CA 2.046 56.822 54.840 -0.106 0.000 0.747 277 L CB -0.779 41.218 42.059 -0.104 0.000 0.896 277 L HN 0.422 nan 8.230 nan 0.000 0.432 278 N N 0.052 118.579 118.700 -0.289 0.000 2.166 278 N HA -0.182 4.558 4.740 -0.001 0.000 0.186 278 N C 1.925 177.381 175.510 -0.090 0.000 1.019 278 N CA 1.047 53.873 53.050 -0.372 0.000 0.856 278 N CB -0.096 37.799 38.487 -0.987 0.000 0.993 278 N HN 0.278 nan 8.380 nan 0.000 0.426 279 I N 0.749 121.284 120.570 -0.060 0.000 2.226 279 I HA -0.160 4.010 4.170 -0.001 0.000 0.245 279 I C 2.586 178.746 176.117 0.072 0.000 1.100 279 I CA 0.977 62.354 61.300 0.129 0.000 1.374 279 I CB -0.552 37.517 38.000 0.114 0.000 1.057 279 I HN 0.196 nan 8.210 nan 0.000 0.413 280 G N 0.513 109.321 108.800 0.013 0.000 2.440 280 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.218 280 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.218 280 G C 1.868 176.775 174.900 0.011 0.000 1.154 280 G CA 0.864 45.964 45.100 -0.001 0.000 0.767 280 G HN 0.491 nan 8.290 nan 0.000 0.552 281 A N 0.102 122.946 122.820 0.041 0.000 1.883 281 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 281 A C 2.605 180.191 177.584 0.003 0.000 1.186 281 A CA 1.899 53.979 52.037 0.072 0.000 0.624 281 A CB -1.069 18.033 19.000 0.170 0.000 0.822 281 A HN 0.440 nan 8.150 nan 0.000 0.444 282 C N -0.694 118.674 119.300 0.114 0.000 2.425 282 C HA -0.066 4.394 4.460 -0.001 0.000 0.277 282 C C 2.699 177.599 174.990 -0.150 0.000 1.280 282 C CA 1.235 60.250 59.018 -0.005 0.000 1.744 282 C CB -1.065 26.853 27.740 0.297 0.000 1.989 282 C HN 0.603 nan 8.230 nan 0.000 0.491 283 K N 0.658 121.015 120.400 -0.071 0.000 2.057 283 K HA -0.053 4.267 4.320 -0.001 0.000 0.206 283 K C 1.861 178.327 176.600 -0.224 0.000 1.050 283 K CA 1.076 57.286 56.287 -0.129 0.000 0.935 283 K CB -0.289 32.162 32.500 -0.082 0.000 0.715 283 K HN 0.493 nan 8.250 nan 0.000 0.439 284 L N 1.225 122.351 121.223 -0.162 0.000 2.079 284 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 284 L C 2.252 178.954 176.870 -0.281 0.000 1.081 284 L CA 1.118 55.876 54.840 -0.138 0.000 0.752 284 L CB -0.398 41.667 42.059 0.009 0.000 0.896 284 L HN 0.097 nan 8.230 nan 0.000 0.433 285 K N -0.113 120.022 120.400 -0.443 0.000 2.209 285 K HA -0.087 4.233 4.320 -0.001 0.000 0.204 285 K C 1.633 177.954 176.600 -0.465 0.000 1.048 285 K CA 1.304 57.195 56.287 -0.661 0.000 0.940 285 K CB -0.133 31.378 32.500 -1.648 0.000 0.729 285 K HN 0.406 nan 8.250 nan 0.000 0.451 286 M N 0.511 119.871 119.600 -0.400 0.000 2.475 286 M HA 0.058 4.537 4.480 -0.001 0.000 0.261 286 M C -0.188 175.855 176.300 -0.428 0.000 1.177 286 M CA 0.004 55.140 55.300 -0.274 0.000 0.979 286 M CB 0.229 32.739 32.600 -0.150 0.000 1.482 286 M HN -0.085 nan 8.290 nan 0.000 0.484 287 S N 0.839 116.128 115.700 -0.686 0.000 3.473 287 S HA -0.151 4.319 4.470 -0.001 0.000 0.339 287 S C 0.167 173.900 174.600 -1.445 0.000 1.148 287 S CA 1.015 58.357 58.200 -1.430 0.000 0.969 287 S CB -1.348 61.382 63.200 -0.784 0.000 0.936 287 S HN 0.675 nan 8.310 nan 0.000 0.530 288 D N -0.051 119.851 120.400 -0.830 0.000 2.508 288 D HA 0.311 4.951 4.640 -0.001 0.000 0.224 288 D C 0.837 176.914 176.300 -0.373 0.000 1.171 288 D CA -0.497 53.197 54.000 -0.510 0.000 1.006 288 D CB -0.372 40.267 40.800 -0.270 0.000 1.073 288 D HN 0.562 nan 8.370 nan 0.000 0.513 289 W N 1.551 122.806 121.300 -0.074 0.000 2.355 289 W HA -0.175 4.485 4.660 -0.001 0.000 0.309 289 W C 2.267 178.695 176.519 -0.152 0.000 1.206 289 W CA 0.072 57.353 57.345 -0.106 0.000 1.284 289 W CB -0.224 29.191 29.460 -0.076 0.000 1.145 289 W HN 0.311 nan 8.180 nan 0.000 0.502 290 Q N 0.931 120.777 119.800 0.076 0.000 2.124 290 Q HA -0.070 4.270 4.340 -0.001 0.000 0.202 290 Q C 2.340 178.296 176.000 -0.075 0.000 0.977 290 Q CA 2.277 58.061 55.803 -0.031 0.000 0.850 290 Q CB -0.960 27.776 28.738 -0.003 0.000 0.901 290 Q HN 0.208 nan 8.270 nan 0.000 0.429 291 G N -0.175 108.586 108.800 -0.065 0.000 2.442 291 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.219 291 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.219 291 G C 1.448 176.304 174.900 -0.074 0.000 1.141 291 G CA 0.992 46.052 45.100 -0.067 0.000 0.763 291 G HN 0.522 nan 8.290 nan 0.000 0.554 292 A N 0.122 122.896 122.820 -0.076 0.000 1.873 292 A HA 0.093 4.413 4.320 -0.001 0.000 0.215 292 A C 2.605 180.110 177.584 -0.131 0.000 1.186 292 A CA 1.735 53.730 52.037 -0.071 0.000 0.616 292 A CB -0.769 18.221 19.000 -0.016 0.000 0.823 292 A HN 0.244 nan 8.150 nan 0.000 0.442 293 V N 0.815 120.593 119.914 -0.227 0.000 2.282 293 V HA -0.300 3.819 4.120 -0.001 0.000 0.249 293 V C 2.218 178.158 176.094 -0.257 0.000 1.057 293 V CA 2.551 64.603 62.300 -0.415 0.000 1.032 293 V CB -0.823 30.551 31.823 -0.748 0.000 0.645 293 V HN 0.530 nan 8.190 nan 0.000 0.447 294 D N -0.462 119.837 120.400 -0.168 0.000 2.117 294 D HA -0.102 4.538 4.640 -0.001 0.000 0.198 294 D C 2.459 178.722 176.300 -0.062 0.000 0.982 294 D CA 1.563 55.508 54.000 -0.092 0.000 0.828 294 D CB -0.289 40.475 40.800 -0.059 0.000 0.967 294 D HN 0.355 nan 8.370 nan 0.000 0.464 295 S N -0.292 115.373 115.700 -0.058 0.000 2.368 295 S HA -0.131 4.338 4.470 -0.001 0.000 0.224 295 S C 2.251 176.828 174.600 -0.038 0.000 1.029 295 S CA 0.618 58.797 58.200 -0.036 0.000 0.988 295 S CB -0.327 62.858 63.200 -0.026 0.000 0.838 295 S HN 0.367 nan 8.310 nan 0.000 0.462 296 C N 1.322 120.587 119.300 -0.058 0.000 2.413 296 C HA -0.005 4.454 4.460 -0.001 0.000 0.277 296 C C 2.468 177.443 174.990 -0.025 0.000 1.265 296 C CA 0.325 59.318 59.018 -0.043 0.000 1.752 296 C CB -1.448 26.254 27.740 -0.064 0.000 1.998 296 C HN 0.544 nan 8.230 nan 0.000 0.489 297 L N 0.795 121.998 121.223 -0.033 0.000 2.012 297 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 297 L C 2.682 179.554 176.870 0.003 0.000 1.073 297 L CA 1.860 56.700 54.840 -0.001 0.000 0.748 297 L CB -0.690 41.371 42.059 0.003 0.000 0.891 297 L HN 0.480 nan 8.230 nan 0.000 0.431 298 E N -0.327 119.870 120.200 -0.005 0.000 2.097 298 E HA -0.273 4.077 4.350 -0.001 0.000 0.196 298 E C 2.106 178.705 176.600 -0.002 0.000 1.000 298 E CA 1.344 57.743 56.400 -0.001 0.000 0.804 298 E CB -0.150 29.548 29.700 -0.004 0.000 0.740 298 E HN 0.618 nan 8.360 nan 0.000 0.454 299 A N 0.943 123.759 122.820 -0.007 0.000 1.898 299 A HA -0.133 4.187 4.320 -0.001 0.000 0.216 299 A C 2.156 179.741 177.584 0.001 0.000 1.181 299 A CA 0.996 53.028 52.037 -0.008 0.000 0.620 299 A CB -0.523 18.469 19.000 -0.013 0.000 0.819 299 A HN 0.139 nan 8.150 nan 0.000 0.442 300 L N -0.693 120.536 121.223 0.009 0.000 2.291 300 L HA -0.120 4.219 4.340 -0.001 0.000 0.214 300 L C 2.243 179.123 176.870 0.017 0.000 1.120 300 L CA 0.983 55.834 54.840 0.018 0.000 0.799 300 L CB -0.380 41.697 42.059 0.031 0.000 0.925 300 L HN 0.456 nan 8.230 nan 0.000 0.446 301 E N -0.037 120.171 120.200 0.014 0.000 2.347 301 E HA -0.114 4.236 4.350 -0.001 0.000 0.196 301 E C 2.025 178.631 176.600 0.009 0.000 1.008 301 E CA 0.744 57.152 56.400 0.013 0.000 0.852 301 E CB 0.179 29.887 29.700 0.013 0.000 0.783 301 E HN 0.547 nan 8.360 nan 0.000 0.505 302 I N 0.163 120.736 120.570 0.005 0.000 2.810 302 I HA -0.031 4.139 4.170 -0.001 0.000 0.262 302 I C 0.632 176.750 176.117 0.003 0.000 1.131 302 I CA 0.355 61.657 61.300 0.003 0.000 1.453 302 I CB 0.621 38.620 38.000 -0.002 0.000 1.161 302 I HN -0.093 nan 8.210 nan 0.000 0.444 303 D N 0.653 121.055 120.400 0.003 0.000 2.375 303 D HA 0.210 4.850 4.640 -0.001 0.000 0.259 303 D C -2.108 174.197 176.300 0.010 0.000 1.235 303 D CA -2.163 51.840 54.000 0.004 0.000 0.924 303 D CB 1.402 42.201 40.800 -0.001 0.000 1.143 303 D HN -0.138 nan 8.370 nan 0.000 0.529 304 P HA 0.001 nan 4.420 nan 0.000 0.228 304 P C 0.437 177.750 177.300 0.021 0.000 1.151 304 P CA 0.614 63.725 63.100 0.018 0.000 0.770 304 P CB 0.409 32.119 31.700 0.017 0.000 0.786 305 S N -1.502 114.208 115.700 0.016 0.000 2.574 305 S HA 0.082 4.551 4.470 -0.001 0.000 0.242 305 S C 0.542 175.152 174.600 0.016 0.000 0.982 305 S CA -0.424 57.786 58.200 0.017 0.000 0.977 305 S CB -0.832 62.375 63.200 0.012 0.000 0.814 305 S HN 0.156 nan 8.310 nan 0.000 0.464 306 N N 2.890 121.600 118.700 0.017 0.000 2.406 306 N HA -0.016 4.724 4.740 -0.001 0.000 0.265 306 N C 1.254 176.781 175.510 0.028 0.000 1.203 306 N CA 0.385 53.444 53.050 0.015 0.000 0.945 306 N CB 1.005 39.498 38.487 0.010 0.000 1.165 306 N HN 0.364 nan 8.380 nan 0.000 0.485 307 T N 1.069 115.637 114.554 0.023 0.000 2.951 307 T HA -0.086 4.263 4.350 -0.001 0.000 0.268 307 T C 1.716 176.453 174.700 0.062 0.000 1.073 307 T CA 0.812 62.937 62.100 0.041 0.000 1.134 307 T CB 0.159 69.038 68.868 0.019 0.000 0.884 307 T HN 0.436 nan 8.240 nan 0.000 0.479 308 K N 1.364 121.783 120.400 0.032 0.000 2.032 308 K HA 0.020 4.340 4.320 -0.001 0.000 0.209 308 K C 2.613 179.270 176.600 0.096 0.000 1.048 308 K CA 1.310 57.626 56.287 0.049 0.000 0.927 308 K CB -0.580 31.923 32.500 0.004 0.000 0.712 308 K HN 0.427 nan 8.250 nan 0.000 0.441 309 A N 0.813 123.668 122.820 0.058 0.000 1.930 309 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 309 A C 2.066 179.694 177.584 0.073 0.000 1.175 309 A CA 1.122 53.189 52.037 0.050 0.000 0.627 309 A CB -0.501 18.514 19.000 0.024 0.000 0.815 309 A HN 0.283 nan 8.150 nan 0.000 0.443 310 L N -2.210 119.071 121.223 0.096 0.000 2.056 310 L HA -0.185 4.154 4.340 -0.001 0.000 0.207 310 L C 2.557 179.512 176.870 0.142 0.000 1.078 310 L CA 1.784 56.692 54.840 0.115 0.000 0.749 310 L CB -0.615 41.510 42.059 0.111 0.000 0.901 310 L HN 0.605 nan 8.230 nan 0.000 0.433 311 Y N 0.871 121.192 120.300 0.036 0.000 2.114 311 Y HA -0.267 4.283 4.550 -0.001 0.000 0.284 311 Y C 2.799 178.720 175.900 0.035 0.000 1.143 311 Y CA 1.600 59.721 58.100 0.036 0.000 1.135 311 Y CB -0.045 38.429 38.460 0.023 0.000 0.980 311 Y HN -0.043 nan 8.280 nan 0.000 0.499 312 R N -0.278 120.294 120.500 0.119 0.000 2.092 312 R HA -0.149 4.190 4.340 -0.001 0.000 0.231 312 R C 2.470 178.737 176.300 -0.056 0.000 1.119 312 R CA 1.468 57.578 56.100 0.016 0.000 0.970 312 R CB -0.324 30.019 30.300 0.073 0.000 0.864 312 R HN 0.312 nan 8.270 nan 0.000 0.440 313 R N 0.645 121.120 120.500 -0.041 0.000 2.096 313 R HA -0.090 4.249 4.340 -0.001 0.000 0.235 313 R C 2.130 178.369 176.300 -0.103 0.000 1.127 313 R CA 1.432 57.448 56.100 -0.140 0.000 0.968 313 R CB -0.177 30.074 30.300 -0.081 0.000 0.861 313 R HN 0.218 nan 8.270 nan 0.000 0.440 314 A N 0.471 123.317 122.820 0.043 0.000 1.972 314 A HA -0.191 4.129 4.320 -0.001 0.000 0.219 314 A C 1.959 179.537 177.584 -0.010 0.000 1.169 314 A CA 1.249 53.363 52.037 0.128 0.000 0.635 314 A CB -0.325 18.704 19.000 0.048 0.000 0.810 314 A HN 0.470 nan 8.150 nan 0.000 0.446 315 Q N -0.826 118.883 119.800 -0.151 0.000 2.119 315 Q HA -0.080 4.259 4.340 -0.001 0.000 0.201 315 Q C 2.221 178.136 176.000 -0.142 0.000 0.972 315 Q CA 1.116 56.815 55.803 -0.172 0.000 0.847 315 Q CB -0.383 28.250 28.738 -0.175 0.000 0.903 315 Q HN 0.679 nan 8.270 nan 0.000 0.433 316 G N -0.063 108.688 108.800 -0.082 0.000 2.402 316 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.216 316 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.216 316 G C 0.825 175.656 174.900 -0.115 0.000 1.162 316 G CA 0.281 45.362 45.100 -0.032 0.000 0.777 316 G HN 0.396 nan 8.290 nan 0.000 0.539 317 W N 0.782 122.033 121.300 -0.081 0.000 2.363 317 W HA -0.039 4.620 4.660 -0.001 0.000 0.296 317 W C 3.084 179.474 176.519 -0.216 0.000 1.212 317 W CA 0.812 58.087 57.345 -0.118 0.000 1.260 317 W CB 0.033 29.448 29.460 -0.075 0.000 1.131 317 W HN 0.251 nan 8.180 nan 0.000 0.530 318 Q N -0.386 119.425 119.800 0.019 0.000 2.124 318 Q HA -0.136 4.204 4.340 -0.001 0.000 0.202 318 Q C 2.535 178.318 176.000 -0.361 0.000 0.977 318 Q CA 1.454 57.227 55.803 -0.050 0.000 0.850 318 Q CB -0.779 27.942 28.738 -0.028 0.000 0.901 318 Q HN 0.416 nan 8.270 nan 0.000 0.429 319 G N 0.664 108.986 108.800 -0.797 0.000 2.432 319 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.219 319 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.219 319 G C 1.258 175.739 174.900 -0.699 0.000 1.135 319 G CA 0.402 44.579 45.100 -1.538 0.000 0.767 319 G HN 0.211 nan 8.290 nan 0.000 0.550 320 L N -0.437 120.598 121.223 -0.312 0.000 2.554 320 L HA 0.143 4.483 4.340 -0.001 0.000 0.226 320 L C 0.956 177.720 176.870 -0.177 0.000 1.137 320 L CA 0.147 54.942 54.840 -0.075 0.000 0.863 320 L CB -0.036 42.092 42.059 0.115 0.000 0.985 320 L HN 0.163 nan 8.230 nan 0.000 0.451 321 K N 0.395 120.571 120.400 -0.373 0.000 3.069 321 K HA -0.224 4.095 4.320 -0.001 0.000 0.267 321 K C -0.052 176.095 176.600 -0.754 0.000 1.082 321 K CA 0.646 56.484 56.287 -0.748 0.000 0.782 321 K CB -1.623 30.615 32.500 -0.436 0.000 1.230 321 K HN 0.354 nan 8.250 nan 0.000 0.488 322 E N 0.427 120.356 120.200 -0.451 0.000 2.127 322 E HA 0.148 4.497 4.350 -0.001 0.000 0.262 322 E C 0.415 176.843 176.600 -0.287 0.000 1.144 322 E CA -0.254 55.951 56.400 -0.325 0.000 1.144 322 E CB 0.042 29.632 29.700 -0.183 0.000 1.297 322 E HN 0.251 nan 8.360 nan 0.000 0.469 323 Y N 0.245 120.477 120.300 -0.112 0.000 2.395 323 Y HA -0.144 4.405 4.550 -0.001 0.000 0.293 323 Y C 1.548 177.363 175.900 -0.142 0.000 1.123 323 Y CA 0.001 58.039 58.100 -0.105 0.000 1.227 323 Y CB 0.347 38.758 38.460 -0.081 0.000 1.012 323 Y HN 0.349 nan 8.280 nan 0.000 0.552 324 D N 0.012 120.384 120.400 -0.046 0.000 2.117 324 D HA -0.175 4.464 4.640 -0.001 0.000 0.197 324 D C 2.024 178.199 176.300 -0.208 0.000 0.987 324 D CA 1.077 55.013 54.000 -0.108 0.000 0.829 324 D CB -0.239 40.483 40.800 -0.130 0.000 0.961 324 D HN 0.346 nan 8.370 nan 0.000 0.460 325 Q N 0.334 119.882 119.800 -0.420 0.000 2.050 325 Q HA -0.066 4.273 4.340 -0.001 0.000 0.202 325 Q C 2.255 178.021 176.000 -0.389 0.000 0.980 325 Q CA 1.207 56.584 55.803 -0.709 0.000 0.840 325 Q CB -0.380 27.253 28.738 -1.842 0.000 0.898 325 Q HN 0.250 nan 8.270 nan 0.000 0.424 326 A N 1.128 123.844 122.820 -0.173 0.000 1.883 326 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 326 A C 2.153 179.763 177.584 0.043 0.000 1.186 326 A CA 1.462 53.556 52.037 0.096 0.000 0.624 326 A CB -0.801 18.296 19.000 0.162 0.000 0.822 326 A HN 0.327 nan 8.150 nan 0.000 0.444 327 L N -0.140 121.086 121.223 0.005 0.000 2.013 327 L HA -0.155 4.184 4.340 -0.001 0.000 0.212 327 L C 2.715 179.583 176.870 -0.003 0.000 1.073 327 L CA 2.388 57.226 54.840 -0.003 0.000 0.753 327 L CB -0.944 41.104 42.059 -0.018 0.000 0.890 327 L HN 0.377 nan 8.230 nan 0.000 0.432 328 A N -1.130 121.673 122.820 -0.029 0.000 1.933 328 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 328 A C 2.005 179.603 177.584 0.023 0.000 1.175 328 A CA 1.826 53.852 52.037 -0.018 0.000 0.628 328 A CB -0.767 18.202 19.000 -0.052 0.000 0.814 328 A HN 0.529 nan 8.150 nan 0.000 0.444 329 D N -0.037 120.396 120.400 0.056 0.000 2.117 329 D HA -0.076 4.564 4.640 -0.001 0.000 0.198 329 D C 1.903 178.256 176.300 0.089 0.000 0.982 329 D CA 0.960 55.022 54.000 0.104 0.000 0.828 329 D CB -0.275 40.638 40.800 0.188 0.000 0.967 329 D HN 0.451 nan 8.370 nan 0.000 0.464 330 L N 0.323 121.592 121.223 0.077 0.000 2.156 330 L HA -0.089 4.251 4.340 -0.001 0.000 0.208 330 L C 2.383 179.290 176.870 0.062 0.000 1.095 330 L CA 0.835 55.724 54.840 0.081 0.000 0.770 330 L CB -0.166 41.933 42.059 0.067 0.000 0.914 330 L HN -0.062 nan 8.230 nan 0.000 0.439 331 K N 0.701 121.125 120.400 0.041 0.000 2.057 331 K HA -0.233 4.087 4.320 -0.001 0.000 0.206 331 K C 2.220 178.839 176.600 0.032 0.000 1.050 331 K CA 1.385 57.689 56.287 0.029 0.000 0.935 331 K CB 0.047 32.556 32.500 0.014 0.000 0.715 331 K HN 0.052 nan 8.250 nan 0.000 0.439 332 K N 0.032 120.454 120.400 0.037 0.000 2.057 332 K HA -0.131 4.189 4.320 -0.001 0.000 0.207 332 K C 1.902 178.527 176.600 0.043 0.000 1.049 332 K CA 1.297 57.607 56.287 0.037 0.000 0.931 332 K CB -0.170 32.355 32.500 0.042 0.000 0.714 332 K HN 0.206 nan 8.250 nan 0.000 0.440 333 A N 1.081 123.936 122.820 0.059 0.000 1.902 333 A HA -0.242 4.078 4.320 -0.001 0.000 0.217 333 A C 2.127 179.739 177.584 0.047 0.000 1.181 333 A CA 1.708 53.783 52.037 0.064 0.000 0.623 333 A CB -0.680 18.382 19.000 0.102 0.000 0.818 333 A HN 0.576 nan 8.150 nan 0.000 0.443 334 Q N -0.343 119.486 119.800 0.047 0.000 2.084 334 Q HA -0.237 4.103 4.340 -0.001 0.000 0.202 334 Q C 1.900 177.913 176.000 0.022 0.000 0.978 334 Q CA 1.850 57.672 55.803 0.033 0.000 0.844 334 Q CB -0.154 28.603 28.738 0.031 0.000 0.898 334 Q HN 0.798 nan 8.270 nan 0.000 0.426 335 E N 0.251 120.463 120.200 0.021 0.000 2.058 335 E HA -0.204 4.146 4.350 -0.001 0.000 0.194 335 E C 2.011 178.619 176.600 0.013 0.000 0.997 335 E CA 1.512 57.921 56.400 0.015 0.000 0.801 335 E CB -0.148 29.561 29.700 0.014 0.000 0.746 335 E HN 0.449 nan 8.360 nan 0.000 0.450 336 I N 0.446 121.026 120.570 0.016 0.000 2.315 336 I HA -0.149 4.020 4.170 -0.001 0.000 0.248 336 I C 1.138 177.259 176.117 0.007 0.000 1.117 336 I CA 0.666 61.973 61.300 0.012 0.000 1.404 336 I CB 0.092 38.102 38.000 0.016 0.000 1.071 336 I HN -0.026 nan 8.210 nan 0.000 0.419 337 A N 0.942 123.767 122.820 0.008 0.000 3.159 337 A HA 0.399 4.719 4.320 -0.001 0.000 0.330 337 A C -1.798 175.786 177.584 0.001 0.000 1.032 337 A CA -0.985 51.052 52.037 0.000 0.000 0.841 337 A CB -0.178 18.818 19.000 -0.006 0.000 1.093 337 A HN -0.002 nan 8.150 nan 0.000 0.478 338 P HA -0.126 nan 4.420 nan 0.000 0.223 338 P C 0.773 178.073 177.300 -0.001 0.000 1.151 338 P CA 1.119 64.221 63.100 0.003 0.000 0.787 338 P CB 0.490 32.191 31.700 0.002 0.000 0.788 339 E N -0.252 119.945 120.200 -0.006 0.000 2.502 339 E HA -0.024 4.325 4.350 -0.001 0.000 0.194 339 E C 0.551 177.142 176.600 -0.015 0.000 1.062 339 E CA -0.107 56.288 56.400 -0.009 0.000 0.867 339 E CB -0.433 29.261 29.700 -0.010 0.000 0.888 339 E HN 0.092 nan 8.360 nan 0.000 0.510 340 D N 0.690 121.079 120.400 -0.019 0.000 2.344 340 D HA -0.037 4.603 4.640 -0.001 0.000 0.253 340 D C 0.603 176.886 176.300 -0.028 0.000 1.255 340 D CA 0.066 54.044 54.000 -0.036 0.000 0.894 340 D CB 0.702 41.472 40.800 -0.049 0.000 1.067 340 D HN -0.034 nan 8.370 nan 0.000 0.492 341 K N 2.992 123.374 120.400 -0.030 0.000 2.155 341 K HA -0.081 4.238 4.320 -0.001 0.000 0.203 341 K C 1.716 178.312 176.600 -0.007 0.000 1.052 341 K CA 0.574 56.853 56.287 -0.014 0.000 0.948 341 K CB -0.284 32.208 32.500 -0.013 0.000 0.728 341 K HN 0.453 nan 8.250 nan 0.000 0.448 342 A N 1.556 124.347 122.820 -0.049 0.000 1.933 342 A HA -0.117 4.203 4.320 -0.001 0.000 0.218 342 A C 2.270 179.899 177.584 0.076 0.000 1.175 342 A CA 1.210 53.221 52.037 -0.042 0.000 0.628 342 A CB -0.535 18.308 19.000 -0.260 0.000 0.814 342 A HN 0.185 nan 8.150 nan 0.000 0.444 343 I N -0.744 119.845 120.570 0.031 0.000 2.286 343 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 343 I C 2.738 178.921 176.117 0.110 0.000 1.104 343 I CA 1.213 62.604 61.300 0.152 0.000 1.397 343 I CB -0.423 37.636 38.000 0.098 0.000 1.072 343 I HN 0.411 nan 8.210 nan 0.000 0.417 344 Q N 0.711 120.545 119.800 0.057 0.000 2.096 344 Q HA -0.278 4.062 4.340 -0.001 0.000 0.208 344 Q C 2.430 178.458 176.000 0.045 0.000 0.993 344 Q CA 2.174 58.001 55.803 0.040 0.000 0.862 344 Q CB -0.408 28.343 28.738 0.022 0.000 0.915 344 Q HN 0.611 nan 8.270 nan 0.000 0.416 345 A N 0.609 123.463 122.820 0.056 0.000 1.930 345 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 345 A C 1.919 179.536 177.584 0.056 0.000 1.175 345 A CA 1.571 53.638 52.037 0.050 0.000 0.627 345 A CB -0.389 18.643 19.000 0.054 0.000 0.815 345 A HN 0.291 nan 8.150 nan 0.000 0.443 346 E N 0.003 120.266 120.200 0.106 0.000 2.106 346 E HA -0.088 4.261 4.350 -0.001 0.000 0.192 346 E C 1.802 178.416 176.600 0.024 0.000 0.984 346 E CA 0.841 57.284 56.400 0.071 0.000 0.806 346 E CB -0.340 29.435 29.700 0.126 0.000 0.750 346 E HN 0.594 nan 8.360 nan 0.000 0.458 347 L N -0.134 121.112 121.223 0.038 0.000 2.083 347 L HA -0.183 4.157 4.340 -0.001 0.000 0.209 347 L C 2.305 179.167 176.870 -0.014 0.000 1.083 347 L CA 0.897 55.744 54.840 0.011 0.000 0.752 347 L CB -0.289 41.781 42.059 0.020 0.000 0.899 347 L HN 0.252 nan 8.230 nan 0.000 0.433 348 L N -0.380 120.838 121.223 -0.009 0.000 2.046 348 L HA -0.262 4.078 4.340 -0.001 0.000 0.208 348 L C 2.660 179.502 176.870 -0.047 0.000 1.077 348 L CA 1.396 56.221 54.840 -0.024 0.000 0.747 348 L CB -0.520 41.531 42.059 -0.013 0.000 0.896 348 L HN 0.271 nan 8.230 nan 0.000 0.432 349 K N 0.197 120.571 120.400 -0.044 0.000 2.026 349 K HA -0.167 4.153 4.320 -0.001 0.000 0.208 349 K C 1.990 178.514 176.600 -0.126 0.000 1.048 349 K CA 1.556 57.800 56.287 -0.071 0.000 0.929 349 K CB -0.023 32.446 32.500 -0.051 0.000 0.713 349 K HN 0.054 nan 8.250 nan 0.000 0.439 350 V N 1.341 121.184 119.914 -0.118 0.000 2.358 350 V HA -0.207 3.913 4.120 -0.001 0.000 0.246 350 V C 2.125 178.098 176.094 -0.202 0.000 1.047 350 V CA 1.810 64.001 62.300 -0.183 0.000 1.035 350 V CB -0.389 31.379 31.823 -0.092 0.000 0.658 350 V HN 0.319 nan 8.190 nan 0.000 0.452 351 K N -0.267 120.061 120.400 -0.122 0.000 2.152 351 K HA -0.204 4.116 4.320 -0.001 0.000 0.206 351 K C 2.261 178.785 176.600 -0.127 0.000 1.048 351 K CA 1.457 57.681 56.287 -0.105 0.000 0.933 351 K CB -0.184 32.278 32.500 -0.064 0.000 0.721 351 K HN 0.529 nan 8.250 nan 0.000 0.447 352 Q N -0.157 119.563 119.800 -0.132 0.000 2.172 352 Q HA -0.070 4.270 4.340 -0.001 0.000 0.200 352 Q C 1.777 177.671 176.000 -0.176 0.000 0.964 352 Q CA 1.070 56.799 55.803 -0.124 0.000 0.855 352 Q CB 0.128 28.809 28.738 -0.095 0.000 0.918 352 Q HN 0.189 nan 8.270 nan 0.000 0.444 353 K N 0.469 120.698 120.400 -0.285 0.000 2.057 353 K HA -0.097 4.223 4.320 -0.001 0.000 0.206 353 K C 1.935 178.264 176.600 -0.452 0.000 1.050 353 K CA 0.955 56.972 56.287 -0.449 0.000 0.935 353 K CB 0.029 32.031 32.500 -0.830 0.000 0.715 353 K HN 0.157 nan 8.250 nan 0.000 0.439 354 I N 1.034 121.370 120.570 -0.391 0.000 2.202 354 I HA -0.303 3.867 4.170 -0.001 0.000 0.242 354 I C 2.488 178.550 176.117 -0.091 0.000 1.091 354 I CA 1.202 62.392 61.300 -0.183 0.000 1.368 354 I CB -0.198 37.738 38.000 -0.108 0.000 1.058 354 I HN 0.135 nan 8.210 nan 0.000 0.410 355 K N 1.322 121.664 120.400 -0.096 0.000 2.044 355 K HA -0.249 4.071 4.320 -0.001 0.000 0.210 355 K C 2.170 178.736 176.600 -0.057 0.000 1.049 355 K CA 1.851 58.099 56.287 -0.065 0.000 0.927 355 K CB -0.187 32.275 32.500 -0.064 0.000 0.713 355 K HN 0.314 nan 8.250 nan 0.000 0.443 356 A N 0.599 123.375 122.820 -0.073 0.000 1.933 356 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 356 A C 2.068 179.634 177.584 -0.031 0.000 1.175 356 A CA 1.746 53.751 52.037 -0.054 0.000 0.628 356 A CB -0.578 18.384 19.000 -0.064 0.000 0.814 356 A HN 0.498 nan 8.150 nan 0.000 0.444 357 Q N -0.035 119.754 119.800 -0.019 0.000 2.046 357 Q HA -0.097 4.243 4.340 -0.001 0.000 0.200 357 Q C 1.968 177.977 176.000 0.015 0.000 0.975 357 Q CA 2.063 57.886 55.803 0.032 0.000 0.836 357 Q CB -0.219 28.594 28.738 0.126 0.000 0.896 357 Q HN 0.642 nan 8.270 nan 0.000 0.428 358 K N 0.041 120.444 120.400 0.005 0.000 2.147 358 K HA -0.143 4.176 4.320 -0.001 0.000 0.205 358 K C 1.594 178.183 176.600 -0.018 0.000 1.049 358 K CA 1.331 57.615 56.287 -0.006 0.000 0.936 358 K CB 0.006 32.499 32.500 -0.011 0.000 0.722 358 K HN 0.279 nan 8.250 nan 0.000 0.446 359 D N 0.647 121.032 120.400 -0.024 0.000 2.117 359 D HA -0.104 4.536 4.640 -0.001 0.000 0.198 359 D C 1.642 177.919 176.300 -0.039 0.000 0.982 359 D CA 1.166 55.147 54.000 -0.032 0.000 0.828 359 D CB 0.069 40.848 40.800 -0.034 0.000 0.967 359 D HN 0.111 nan 8.370 nan 0.000 0.464 360 K N 0.523 120.904 120.400 -0.033 0.000 2.097 360 K HA -0.111 4.209 4.320 -0.001 0.000 0.206 360 K C 2.019 178.595 176.600 -0.040 0.000 1.049 360 K CA 0.946 57.210 56.287 -0.038 0.000 0.933 360 K CB 0.045 32.532 32.500 -0.021 0.000 0.717 360 K HN 0.207 nan 8.250 nan 0.000 0.442 361 E N 0.592 120.776 120.200 -0.026 0.000 2.152 361 E HA -0.163 4.187 4.350 -0.001 0.000 0.192 361 E C 1.730 178.310 176.600 -0.034 0.000 0.983 361 E CA 1.018 57.403 56.400 -0.024 0.000 0.818 361 E CB 0.134 29.826 29.700 -0.013 0.000 0.758 361 E HN 0.297 nan 8.360 nan 0.000 0.467 362 K N 0.591 120.968 120.400 -0.037 0.000 2.361 362 K HA 0.271 4.591 4.320 -0.001 0.000 0.194 362 K C 0.552 177.117 176.600 -0.059 0.000 1.032 362 K CA 0.083 56.345 56.287 -0.040 0.000 1.048 362 K CB 0.490 32.971 32.500 -0.032 0.000 0.842 362 K HN -0.064 nan 8.250 nan 0.000 0.526 363 A N 1.595 124.368 122.820 -0.079 0.000 2.498 363 A HA 0.477 4.797 4.320 -0.001 0.000 0.239 363 A C -0.098 177.389 177.584 -0.162 0.000 1.068 363 A CA 0.150 52.118 52.037 -0.115 0.000 0.766 363 A CB 0.197 19.116 19.000 -0.136 0.000 1.003 363 A HN 0.526 nan 8.150 nan 0.000 0.497 364 A N 1.843 124.564 122.820 -0.165 0.000 2.486 364 A HA 0.645 4.965 4.320 -0.001 0.000 0.300 364 A C -0.552 176.936 177.584 -0.160 0.000 1.048 364 A CA -0.639 51.294 52.037 -0.174 0.000 0.696 364 A CB 0.456 19.419 19.000 -0.062 0.000 1.278 364 A HN 0.742 nan 8.150 nan 0.000 0.405 365 Y N 0.000 120.300 120.300 0.001 0.000 2.660 365 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 365 Y CA 0.000 58.100 58.100 0.001 0.000 1.940 365 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 365 Y HN 0.000 nan 8.280 nan 0.000 0.758