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 2qvc_1_A DATA FIRST_RESID 32 DATA SEQUENCE LTIGVIGKSV HPYWSQVEQG VKAAGKALGV DTKFFVPQKE DINAQLQXLE DATA SEQUENCE SFIAEGVNGI AIAPSDPTAV IPTIKKALEX GIPVVTLDTD SPDSGRYVYI DATA SEQUENCE GTDNYQAGYT AGLIXKELLG GKGKVVIGTG SLTAXNSLQR IQGFKDAIKD DATA SEQUENCE SEIEIVDILN DEEDGARAVS LAEAALNAHP DLDAFFGVYA YNGPAQALVV DATA SEQUENCE KNAGKVGKVK IVCFDTTPDI LQYVKEGVIQ ATXGQRPYXX GYLSVTVLYL DATA SEQUENCE XNKIGVQNTL XXLPKVKVDG KVDYVIDTGV DVVTPENLDE YLKKXEELGI DATA SEQUENCE PI 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 32 L HA 0.000 nan 4.340 nan 0.000 0.249 32 L C 0.000 176.873 176.870 0.005 0.000 1.165 32 L CA 0.000 54.854 54.840 0.023 0.000 0.813 32 L CB 0.000 42.096 42.059 0.062 0.000 0.961 33 T N 2.384 116.928 114.554 -0.017 0.000 2.881 33 T HA 0.712 5.062 4.350 -0.000 0.000 0.290 33 T C -0.782 173.871 174.700 -0.078 0.000 1.000 33 T CA -0.357 61.711 62.100 -0.053 0.000 0.978 33 T CB 1.874 70.698 68.868 -0.072 0.000 0.997 33 T HN 0.281 nan 8.240 nan 0.000 0.443 34 I N 1.901 122.411 120.570 -0.100 0.000 2.498 34 I HA 0.616 4.786 4.170 -0.000 0.000 0.290 34 I C 0.429 176.418 176.117 -0.213 0.000 1.032 34 I CA -0.806 60.426 61.300 -0.113 0.000 1.073 34 I CB 2.084 40.060 38.000 -0.040 0.000 1.251 34 I HN 0.754 nan 8.210 nan 0.000 0.426 35 G N 5.202 113.808 108.800 -0.324 0.000 2.415 35 G HA2 0.659 4.619 3.960 -0.000 0.000 0.327 35 G HA3 0.659 4.619 3.960 -0.000 0.000 0.327 35 G C -1.198 173.653 174.900 -0.083 0.000 1.182 35 G CA -0.351 44.404 45.100 -0.574 0.000 0.924 35 G HN 0.323 nan 8.290 nan 0.000 0.470 36 V N 2.772 122.749 119.914 0.105 0.000 2.656 36 V HA 0.495 4.615 4.120 -0.000 0.000 0.307 36 V C -0.440 175.704 176.094 0.083 0.000 1.051 36 V CA -0.612 61.793 62.300 0.175 0.000 0.893 36 V CB 1.872 33.853 31.823 0.264 0.000 0.999 36 V HN 0.670 nan 8.190 nan 0.000 0.426 37 I N 3.460 124.041 120.570 0.019 0.000 2.410 37 I HA 0.624 4.793 4.170 -0.000 0.000 0.286 37 I C 0.803 176.683 176.117 -0.395 0.000 1.009 37 I CA -0.053 61.158 61.300 -0.148 0.000 1.111 37 I CB 1.806 39.818 38.000 0.021 0.000 1.262 37 I HN 0.758 nan 8.210 nan 0.000 0.443 38 G N 4.438 112.725 108.800 -0.855 0.000 2.532 38 G HA2 0.412 4.372 3.960 -0.000 0.000 0.291 38 G HA3 0.412 4.372 3.960 -0.000 0.000 0.291 38 G C 0.361 174.524 174.900 -1.229 0.000 1.349 38 G CA -0.359 43.815 45.100 -1.544 0.000 1.038 38 G HN 0.601 nan 8.290 nan 0.000 0.518 39 K N -1.097 118.392 120.400 -1.519 0.000 2.399 39 K HA 0.227 4.547 4.320 -0.000 0.000 0.196 39 K C 0.437 176.786 176.600 -0.419 0.000 1.103 39 K CA 0.535 56.448 56.287 -0.624 0.000 0.986 39 K CB 0.741 33.134 32.500 -0.178 0.000 0.952 39 K HN 0.508 nan 8.250 nan 0.000 0.541 40 S N -1.382 114.013 115.700 -0.508 0.000 2.611 40 S HA 0.144 4.614 4.470 -0.000 0.000 0.268 40 S C 0.030 174.673 174.600 0.072 0.000 1.156 40 S CA -0.903 57.258 58.200 -0.065 0.000 0.817 40 S CB 1.591 64.959 63.200 0.279 0.000 1.122 40 S HN -0.180 nan 8.310 nan 0.000 0.466 41 V N 2.071 122.090 119.914 0.176 0.000 3.636 41 V HA 0.099 4.219 4.120 -0.000 0.000 0.279 41 V C 0.863 177.135 176.094 0.296 0.000 1.263 41 V CA 0.378 62.799 62.300 0.203 0.000 1.182 41 V CB -1.782 30.116 31.823 0.126 0.000 0.955 41 V HN 0.902 nan 8.190 nan 0.000 0.443 42 H N 1.256 120.510 119.070 0.306 0.000 2.871 42 H HA 0.073 4.629 4.556 -0.000 0.000 0.355 42 H C -1.558 173.862 175.328 0.153 0.000 1.092 42 H CA -1.137 54.969 56.048 0.097 0.000 1.420 42 H CB 1.588 31.224 29.762 -0.210 0.000 1.400 42 H HN 0.118 nan 8.280 nan 0.000 0.604 43 P HA -0.186 nan 4.420 nan 0.000 0.220 43 P C 1.088 178.521 177.300 0.222 0.000 1.144 43 P CA 1.182 64.312 63.100 0.049 0.000 0.800 43 P CB -0.254 31.387 31.700 -0.099 0.000 0.772 44 Y N -1.516 118.980 120.300 0.327 0.000 2.207 44 Y HA -0.182 4.367 4.550 -0.000 0.000 0.287 44 Y C 1.682 177.483 175.900 -0.166 0.000 1.156 44 Y CA 1.442 59.532 58.100 -0.018 0.000 1.182 44 Y CB -0.847 37.451 38.460 -0.271 0.000 0.979 44 Y HN -0.060 nan 8.280 nan 0.000 0.521 45 W N -0.282 121.133 121.300 0.192 0.000 2.678 45 W HA -0.021 4.639 4.660 -0.000 0.000 0.256 45 W C 2.599 179.129 176.519 0.019 0.000 1.280 45 W CA 1.010 58.436 57.345 0.134 0.000 1.345 45 W CB -0.190 29.450 29.460 0.301 0.000 1.118 45 W HN -0.058 nan 8.180 nan 0.000 0.629 46 S N 0.031 115.809 115.700 0.131 0.000 2.371 46 S HA -0.199 4.271 4.470 -0.000 0.000 0.224 46 S C 1.704 176.251 174.600 -0.088 0.000 1.029 46 S CA 1.219 59.420 58.200 0.001 0.000 0.978 46 S CB -0.263 62.949 63.200 0.021 0.000 0.833 46 S HN 0.367 nan 8.310 nan 0.000 0.466 47 Q N 0.429 120.168 119.800 -0.101 0.000 2.084 47 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 47 Q C 2.248 178.175 176.000 -0.122 0.000 0.978 47 Q CA 1.433 57.184 55.803 -0.087 0.000 0.844 47 Q CB -0.369 28.284 28.738 -0.142 0.000 0.898 47 Q HN 0.369 nan 8.270 nan 0.000 0.426 48 V N 1.103 120.866 119.914 -0.251 0.000 2.295 48 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 48 V C 2.193 178.158 176.094 -0.214 0.000 1.049 48 V CA 2.157 64.342 62.300 -0.191 0.000 1.024 48 V CB -0.625 31.150 31.823 -0.081 0.000 0.648 48 V HN 0.419 nan 8.190 nan 0.000 0.447 49 E N 0.009 119.944 120.200 -0.442 0.000 2.085 49 E HA -0.288 4.062 4.350 -0.000 0.000 0.194 49 E C 2.262 178.632 176.600 -0.384 0.000 0.994 49 E CA 1.633 57.548 56.400 -0.808 0.000 0.801 49 E CB -0.145 28.864 29.700 -1.152 0.000 0.743 49 E HN 0.686 nan 8.360 nan 0.000 0.453 50 Q N -0.414 119.258 119.800 -0.214 0.000 2.096 50 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 50 Q C 2.299 178.196 176.000 -0.172 0.000 0.982 50 Q CA 1.267 57.028 55.803 -0.071 0.000 0.850 50 Q CB -0.276 28.533 28.738 0.117 0.000 0.901 50 Q HN 0.456 nan 8.270 nan 0.000 0.422 51 G N 0.288 108.836 108.800 -0.419 0.000 2.422 51 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 51 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 51 G C 1.520 176.160 174.900 -0.432 0.000 1.146 51 G CA 0.839 45.426 45.100 -0.854 0.000 0.769 51 G HN 0.201 nan 8.290 nan 0.000 0.547 52 V N 0.889 120.630 119.914 -0.289 0.000 2.295 52 V HA -0.139 3.980 4.120 -0.000 0.000 0.246 52 V C 2.863 178.820 176.094 -0.229 0.000 1.049 52 V CA 1.935 64.113 62.300 -0.204 0.000 1.024 52 V CB -0.291 31.485 31.823 -0.078 0.000 0.648 52 V HN 0.204 nan 8.190 nan 0.000 0.447 53 K N 0.385 120.665 120.400 -0.200 0.000 2.097 53 K HA 0.002 4.322 4.320 -0.000 0.000 0.205 53 K C 2.282 178.784 176.600 -0.162 0.000 1.050 53 K CA 1.509 57.706 56.287 -0.151 0.000 0.938 53 K CB -0.803 31.632 32.500 -0.108 0.000 0.718 53 K HN 0.468 nan 8.250 nan 0.000 0.442 54 A N 1.484 124.209 122.820 -0.158 0.000 1.898 54 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 54 A C 2.411 179.792 177.584 -0.337 0.000 1.181 54 A CA 1.993 53.979 52.037 -0.086 0.000 0.620 54 A CB -0.548 18.557 19.000 0.175 0.000 0.819 54 A HN 0.287 nan 8.150 nan 0.000 0.442 55 A N -0.502 121.835 122.820 -0.804 0.000 1.898 55 A HA 0.173 4.492 4.320 -0.000 0.000 0.216 55 A C 2.392 179.642 177.584 -0.556 0.000 1.181 55 A CA 1.797 53.123 52.037 -1.185 0.000 0.620 55 A CB -1.319 16.886 19.000 -1.324 0.000 0.819 55 A HN 0.694 nan 8.150 nan 0.000 0.442 56 G N -0.167 108.409 108.800 -0.373 0.000 2.418 56 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 56 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 56 G C 1.644 176.424 174.900 -0.201 0.000 1.158 56 G CA 1.245 46.198 45.100 -0.245 0.000 0.771 56 G HN 0.602 nan 8.290 nan 0.000 0.545 57 K N 0.601 120.899 120.400 -0.170 0.000 2.057 57 K HA 0.107 4.427 4.320 -0.000 0.000 0.206 57 K C 2.675 179.207 176.600 -0.114 0.000 1.050 57 K CA 1.247 57.466 56.287 -0.112 0.000 0.935 57 K CB -0.300 32.157 32.500 -0.073 0.000 0.715 57 K HN 0.195 nan 8.250 nan 0.000 0.439 58 A N 0.749 123.485 122.820 -0.140 0.000 2.014 58 A HA -0.000 4.320 4.320 -0.000 0.000 0.218 58 A C 1.824 179.308 177.584 -0.166 0.000 1.163 58 A CA 0.914 52.888 52.037 -0.105 0.000 0.652 58 A CB -0.180 18.796 19.000 -0.041 0.000 0.808 58 A HN 0.338 nan 8.150 nan 0.000 0.449 59 L N -1.462 119.594 121.223 -0.279 0.000 2.640 59 L HA 0.271 4.611 4.340 -0.000 0.000 0.230 59 L C 1.329 178.009 176.870 -0.317 0.000 1.123 59 L CA 0.414 54.990 54.840 -0.440 0.000 0.900 59 L CB 0.143 41.711 42.059 -0.818 0.000 1.146 59 L HN 0.505 nan 8.230 nan 0.000 0.484 60 G N 1.276 109.968 108.800 -0.180 0.000 2.298 60 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.287 60 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.287 60 G C -0.303 174.558 174.900 -0.064 0.000 1.075 60 G CA 0.126 45.172 45.100 -0.090 0.000 0.960 60 G HN 0.107 nan 8.290 nan 0.000 0.502 61 V N 0.029 119.883 119.914 -0.099 0.000 2.680 61 V HA 0.520 4.640 4.120 -0.000 0.000 0.309 61 V C -0.262 175.797 176.094 -0.058 0.000 1.052 61 V CA -1.190 61.078 62.300 -0.053 0.000 0.908 61 V CB 2.055 33.842 31.823 -0.061 0.000 1.001 61 V HN 0.274 nan 8.190 nan 0.000 0.431 62 D N 2.474 122.852 120.400 -0.037 0.000 2.256 62 D HA 0.515 5.155 4.640 -0.000 0.000 0.250 62 D C 0.119 176.387 176.300 -0.054 0.000 1.093 62 D CA 0.166 54.141 54.000 -0.041 0.000 0.882 62 D CB 1.874 42.655 40.800 -0.032 0.000 1.185 62 D HN 0.776 nan 8.370 nan 0.000 0.437 63 T N -0.734 113.792 114.554 -0.047 0.000 2.861 63 T HA 0.532 4.882 4.350 -0.000 0.000 0.287 63 T C -0.363 174.333 174.700 -0.007 0.000 1.003 63 T CA -1.098 60.978 62.100 -0.040 0.000 0.977 63 T CB 1.937 70.790 68.868 -0.026 0.000 0.996 63 T HN -0.037 nan 8.240 nan 0.000 0.448 64 K N 2.513 122.886 120.400 -0.046 0.000 2.274 64 K HA 0.542 4.862 4.320 -0.000 0.000 0.262 64 K C -1.590 175.135 176.600 0.208 0.000 0.961 64 K CA -0.635 55.667 56.287 0.024 0.000 0.833 64 K CB 1.865 34.237 32.500 -0.213 0.000 1.102 64 K HN 0.742 nan 8.250 nan 0.000 0.436 65 F N 3.434 123.483 119.950 0.165 0.000 2.507 65 F HA 0.518 5.045 4.527 -0.000 0.000 0.325 65 F C -1.338 174.644 175.800 0.302 0.000 1.116 65 F CA -1.347 56.778 58.000 0.209 0.000 0.930 65 F CB 0.996 40.069 39.000 0.121 0.000 1.146 65 F HN 0.453 nan 8.300 nan 0.000 0.447 66 F N 7.250 126.967 119.950 -0.387 0.000 2.547 66 F HA 0.722 5.249 4.527 -0.000 0.000 0.316 66 F C -1.807 173.669 175.800 -0.540 0.000 1.121 66 F CA -0.966 56.854 58.000 -0.300 0.000 0.911 66 F CB 1.593 40.474 39.000 -0.198 0.000 1.179 66 F HN 0.363 nan 8.300 nan 0.000 0.443 67 V N 4.477 123.598 119.914 -1.323 0.000 2.808 67 V HA 0.748 4.867 4.120 -0.000 0.000 0.308 67 V C -2.866 172.476 176.094 -1.253 0.000 1.099 67 V CA -1.821 59.740 62.300 -1.232 0.000 0.920 67 V CB 1.567 33.026 31.823 -0.608 0.000 1.014 67 V HN 0.681 nan 8.190 nan 0.000 0.425 68 P HA 0.346 nan 4.420 nan 0.000 0.279 68 P C 0.141 177.303 177.300 -0.230 0.000 1.276 68 P CA -0.168 62.656 63.100 -0.462 0.000 0.801 68 P CB 1.268 32.834 31.700 -0.224 0.000 1.127 69 Q N 0.036 119.784 119.800 -0.088 0.000 2.020 69 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 69 Q C 1.050 177.046 176.000 -0.007 0.000 0.982 69 Q CA 1.821 57.609 55.803 -0.025 0.000 0.838 69 Q CB -0.220 28.517 28.738 -0.002 0.000 0.899 69 Q HN 0.632 nan 8.270 nan 0.000 0.423 70 K N -0.563 119.819 120.400 -0.030 0.000 2.197 70 K HA 0.418 4.738 4.320 -0.000 0.000 0.247 70 K C -0.507 176.075 176.600 -0.030 0.000 1.077 70 K CA -0.841 55.430 56.287 -0.027 0.000 0.882 70 K CB 0.930 33.397 32.500 -0.055 0.000 1.396 70 K HN -0.198 nan 8.250 nan 0.000 0.482 71 E N 0.892 121.087 120.200 -0.008 0.000 2.493 71 E HA -0.119 4.231 4.350 -0.000 0.000 0.255 71 E C -1.041 175.550 176.600 -0.016 0.000 0.999 71 E CA 0.455 56.854 56.400 -0.002 0.000 0.934 71 E CB 0.299 30.017 29.700 0.029 0.000 0.940 71 E HN 0.510 nan 8.360 nan 0.000 0.473 72 D N 5.603 125.990 120.400 -0.023 0.000 2.472 72 D HA 0.126 4.766 4.640 -0.000 0.000 0.248 72 D C 0.936 177.236 176.300 0.001 0.000 1.271 72 D CA -0.340 53.656 54.000 -0.007 0.000 0.888 72 D CB 0.221 41.025 40.800 0.005 0.000 1.337 72 D HN 0.534 nan 8.370 nan 0.000 0.526 73 I N 1.114 121.682 120.570 -0.003 0.000 2.194 73 I HA -0.284 3.886 4.170 -0.000 0.000 0.246 73 I C 1.943 178.056 176.117 -0.008 0.000 1.093 73 I CA 0.750 62.048 61.300 -0.004 0.000 1.355 73 I CB -0.104 37.894 38.000 -0.004 0.000 1.046 73 I HN 0.230 nan 8.210 nan 0.000 0.413 74 N N 1.209 119.904 118.700 -0.009 0.000 2.188 74 N HA -0.101 4.639 4.740 -0.000 0.000 0.184 74 N C 1.947 177.439 175.510 -0.030 0.000 1.018 74 N CA 1.591 54.629 53.050 -0.021 0.000 0.858 74 N CB -0.347 38.128 38.487 -0.021 0.000 0.989 74 N HN 0.396 nan 8.380 nan 0.000 0.426 75 A N 1.323 124.145 122.820 0.003 0.000 1.898 75 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 75 A C 2.166 179.752 177.584 0.002 0.000 1.181 75 A CA 1.062 53.109 52.037 0.017 0.000 0.620 75 A CB -0.480 18.620 19.000 0.166 0.000 0.819 75 A HN 0.290 nan 8.150 nan 0.000 0.442 76 Q N -0.447 119.396 119.800 0.072 0.000 2.124 76 Q HA -0.093 4.246 4.340 -0.000 0.000 0.202 76 Q C 2.073 178.030 176.000 -0.073 0.000 0.977 76 Q CA 1.339 57.172 55.803 0.051 0.000 0.850 76 Q CB -0.314 28.435 28.738 0.019 0.000 0.901 76 Q HN 0.677 nan 8.270 nan 0.000 0.429 77 L N 0.470 121.652 121.223 -0.068 0.000 2.046 77 L HA -0.155 4.184 4.340 -0.000 0.000 0.208 77 L C 1.929 178.718 176.870 -0.134 0.000 1.077 77 L CA 0.727 55.517 54.840 -0.083 0.000 0.747 77 L CB -0.450 41.575 42.059 -0.056 0.000 0.896 77 L HN 0.341 nan 8.230 nan 0.000 0.432 81 E N -0.166 119.950 120.200 -0.141 0.000 2.110 81 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 81 E C 1.880 178.435 176.600 -0.075 0.000 0.988 81 E CA 1.520 57.868 56.400 -0.086 0.000 0.804 81 E CB -0.064 29.581 29.700 -0.091 0.000 0.745 81 E HN 0.490 nan 8.360 nan 0.000 0.458 82 S N -0.002 115.609 115.700 -0.148 0.000 2.355 82 S HA -0.112 4.358 4.470 -0.000 0.000 0.222 82 S C 1.812 176.448 174.600 0.060 0.000 1.031 82 S CA 0.660 58.799 58.200 -0.101 0.000 0.993 82 S CB -0.198 62.873 63.200 -0.215 0.000 0.859 82 S HN 0.083 nan 8.310 nan 0.000 0.453 83 F N 1.820 121.729 119.950 -0.068 0.000 2.161 83 F HA 0.021 4.548 4.527 -0.000 0.000 0.300 83 F C 2.120 177.904 175.800 -0.027 0.000 1.089 83 F CA 0.197 58.172 58.000 -0.042 0.000 1.282 83 F CB -1.019 37.961 39.000 -0.034 0.000 1.010 83 F HN 0.255 nan 8.300 nan 0.000 0.485 84 I N -0.368 120.302 120.570 0.167 0.000 2.163 84 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 84 I C 2.614 178.764 176.117 0.057 0.000 1.081 84 I CA 1.262 62.614 61.300 0.086 0.000 1.353 84 I CB -0.770 37.258 38.000 0.047 0.000 1.054 84 I HN 0.038 nan 8.210 nan 0.000 0.407 85 A N 0.288 123.134 122.820 0.043 0.000 1.940 85 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 85 A C 2.135 179.739 177.584 0.034 0.000 1.176 85 A CA 1.661 53.714 52.037 0.026 0.000 0.631 85 A CB -0.611 18.394 19.000 0.009 0.000 0.814 85 A HN 0.463 nan 8.150 nan 0.000 0.446 86 E N -1.458 118.776 120.200 0.058 0.000 2.409 86 E HA 0.147 4.497 4.350 -0.000 0.000 0.198 86 E C 1.075 177.694 176.600 0.031 0.000 1.024 86 E CA 0.299 56.730 56.400 0.051 0.000 0.861 86 E CB -0.238 29.513 29.700 0.085 0.000 0.788 86 E HN 0.777 nan 8.360 nan 0.000 0.521 87 G N 1.628 110.448 108.800 0.033 0.000 2.225 87 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.264 87 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.264 87 G C 0.478 175.380 174.900 0.002 0.000 1.060 87 G CA 0.213 45.323 45.100 0.017 0.000 0.833 87 G HN 0.286 nan 8.290 nan 0.000 0.498 88 V N -2.491 117.418 119.914 -0.008 0.000 3.139 88 V HA 0.295 4.414 4.120 -0.000 0.000 0.307 88 V C 1.277 177.355 176.094 -0.027 0.000 1.095 88 V CA 0.438 62.706 62.300 -0.054 0.000 1.160 88 V CB 0.782 32.520 31.823 -0.141 0.000 1.003 88 V HN 0.262 nan 8.190 nan 0.000 0.489 89 N N 1.766 120.448 118.700 -0.031 0.000 2.336 89 N HA 0.287 5.026 4.740 -0.000 0.000 0.189 89 N C 0.467 175.979 175.510 0.003 0.000 1.113 89 N CA 0.960 54.004 53.050 -0.010 0.000 0.858 89 N CB 1.080 39.560 38.487 -0.011 0.000 0.970 89 N HN 1.053 nan 8.380 nan 0.000 0.471 90 G N 0.455 109.252 108.800 -0.005 0.000 2.655 90 G HA2 0.545 4.505 3.960 -0.000 0.000 0.296 90 G HA3 0.545 4.505 3.960 -0.000 0.000 0.296 90 G C -1.720 173.186 174.900 0.010 0.000 1.485 90 G CA -0.582 44.530 45.100 0.021 0.000 0.869 90 G HN 0.006 nan 8.290 nan 0.000 0.540 91 I N 0.933 121.534 120.570 0.051 0.000 2.533 91 I HA 0.648 4.818 4.170 -0.000 0.000 0.290 91 I C 0.154 176.330 176.117 0.097 0.000 1.056 91 I CA -0.929 60.419 61.300 0.080 0.000 1.057 91 I CB 2.349 40.421 38.000 0.121 0.000 1.240 91 I HN 0.727 nan 8.210 nan 0.000 0.423 92 A N 7.673 130.561 122.820 0.115 0.000 2.304 92 A HA 0.843 5.163 4.320 -0.000 0.000 0.314 92 A C -1.034 176.637 177.584 0.145 0.000 1.187 92 A CA -0.464 51.651 52.037 0.129 0.000 0.810 92 A CB 1.085 20.166 19.000 0.133 0.000 1.183 92 A HN 0.732 nan 8.150 nan 0.000 0.487 93 I N 1.865 122.519 120.570 0.140 0.000 2.686 93 I HA 0.682 4.852 4.170 -0.000 0.000 0.295 93 I C -0.212 175.995 176.117 0.149 0.000 1.114 93 I CA -0.855 60.516 61.300 0.119 0.000 1.038 93 I CB 2.086 40.139 38.000 0.087 0.000 1.238 93 I HN 0.656 nan 8.210 nan 0.000 0.420 94 A N 8.328 131.229 122.820 0.134 0.000 2.690 94 A HA 0.634 4.954 4.320 -0.000 0.000 0.342 94 A C -2.644 175.001 177.584 0.103 0.000 1.410 94 A CA -1.593 50.565 52.037 0.202 0.000 0.958 94 A CB -0.359 18.864 19.000 0.372 0.000 1.153 94 A HN 0.414 nan 8.150 nan 0.000 0.497 95 P HA 0.090 nan 4.420 nan 0.000 0.263 95 P C 0.775 178.113 177.300 0.063 0.000 1.195 95 P CA 0.406 63.541 63.100 0.059 0.000 0.762 95 P CB 1.053 32.787 31.700 0.056 0.000 0.799 96 S N 1.035 116.758 115.700 0.039 0.000 2.522 96 S HA -0.027 4.443 4.470 -0.000 0.000 0.227 96 S C 0.543 175.170 174.600 0.045 0.000 0.986 96 S CA 0.858 59.090 58.200 0.054 0.000 0.929 96 S CB -0.264 62.954 63.200 0.030 0.000 0.769 96 S HN 0.545 nan 8.310 nan 0.000 0.529 97 D N 0.095 120.513 120.400 0.031 0.000 2.478 97 D HA 0.191 4.831 4.640 -0.000 0.000 0.240 97 D C -2.209 174.103 176.300 0.020 0.000 1.364 97 D CA -1.632 52.381 54.000 0.022 0.000 0.987 97 D CB 1.899 42.706 40.800 0.011 0.000 1.328 97 D HN -0.072 nan 8.370 nan 0.000 0.584 98 P HA -0.104 nan 4.420 nan 0.000 0.218 98 P C 1.200 178.505 177.300 0.010 0.000 1.149 98 P CA 0.955 64.065 63.100 0.017 0.000 0.817 98 P CB 0.531 32.238 31.700 0.012 0.000 0.785 99 T N 0.293 114.851 114.554 0.006 0.000 2.809 99 T HA 0.046 4.396 4.350 -0.000 0.000 0.260 99 T C 2.148 176.848 174.700 0.001 0.000 1.039 99 T CA 1.386 63.487 62.100 0.003 0.000 1.141 99 T CB -0.848 68.021 68.868 0.002 0.000 0.869 99 T HN 0.060 nan 8.240 nan 0.000 0.437 100 A N 1.610 124.430 122.820 0.001 0.000 1.978 100 A HA -0.070 4.249 4.320 -0.000 0.000 0.220 100 A C 2.471 180.052 177.584 -0.005 0.000 1.170 100 A CA 1.785 53.820 52.037 -0.003 0.000 0.636 100 A CB -0.900 18.098 19.000 -0.004 0.000 0.810 100 A HN 0.522 nan 8.150 nan 0.000 0.448 101 V N -2.859 117.054 119.914 -0.001 0.000 3.541 101 V HA 0.068 4.187 4.120 -0.000 0.000 0.267 101 V C 1.903 177.995 176.094 -0.005 0.000 1.213 101 V CA 0.720 63.018 62.300 -0.003 0.000 1.149 101 V CB -0.854 30.971 31.823 0.004 0.000 0.822 101 V HN 0.472 nan 8.190 nan 0.000 0.462 102 I N 1.012 121.580 120.570 -0.004 0.000 2.118 102 I HA -0.146 4.024 4.170 -0.000 0.000 0.241 102 I C 0.132 176.242 176.117 -0.011 0.000 1.070 102 I CA 2.083 63.379 61.300 -0.007 0.000 1.327 102 I CB -1.566 36.431 38.000 -0.005 0.000 1.034 102 I HN 0.372 nan 8.210 nan 0.000 0.405 103 P HA -0.121 nan 4.420 nan 0.000 0.215 103 P C 1.652 178.944 177.300 -0.012 0.000 1.157 103 P CA 1.633 64.726 63.100 -0.011 0.000 0.868 103 P CB -0.121 31.573 31.700 -0.010 0.000 0.788 104 T N -0.593 113.952 114.554 -0.014 0.000 2.821 104 T HA -0.060 4.289 4.350 -0.000 0.000 0.267 104 T C 1.789 176.482 174.700 -0.011 0.000 1.046 104 T CA 0.923 63.015 62.100 -0.014 0.000 1.139 104 T CB -0.819 68.037 68.868 -0.020 0.000 0.871 104 T HN 0.066 nan 8.240 nan 0.000 0.454 105 I N 0.599 121.162 120.570 -0.013 0.000 2.315 105 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 105 I C 2.505 178.603 176.117 -0.032 0.000 1.117 105 I CA 0.988 62.276 61.300 -0.019 0.000 1.404 105 I CB -0.178 37.808 38.000 -0.023 0.000 1.071 105 I HN 0.083 nan 8.210 nan 0.000 0.419 106 K N 0.894 121.278 120.400 -0.027 0.000 2.097 106 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 106 K C 1.991 178.581 176.600 -0.016 0.000 1.049 106 K CA 1.210 57.481 56.287 -0.026 0.000 0.933 106 K CB -0.335 32.155 32.500 -0.017 0.000 0.717 106 K HN 0.313 nan 8.250 nan 0.000 0.442 107 K N 0.874 121.268 120.400 -0.010 0.000 2.025 107 K HA -0.069 4.250 4.320 -0.000 0.000 0.207 107 K C 2.100 178.700 176.600 0.001 0.000 1.049 107 K CA 1.245 57.530 56.287 -0.004 0.000 0.933 107 K CB -0.134 32.363 32.500 -0.004 0.000 0.714 107 K HN 0.037 nan 8.250 nan 0.000 0.438 108 A N 1.315 124.135 122.820 0.001 0.000 1.917 108 A HA -0.164 4.155 4.320 -0.000 0.000 0.219 108 A C 2.129 179.718 177.584 0.008 0.000 1.182 108 A CA 1.570 53.614 52.037 0.011 0.000 0.633 108 A CB -0.691 18.319 19.000 0.017 0.000 0.819 108 A HN 0.361 nan 8.150 nan 0.000 0.448 109 L N -0.636 120.580 121.223 -0.012 0.000 2.093 109 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 109 L C 1.815 178.697 176.870 0.019 0.000 1.085 109 L CA 0.591 55.426 54.840 -0.009 0.000 0.755 109 L CB -0.392 41.628 42.059 -0.065 0.000 0.904 109 L HN 0.487 nan 8.230 nan 0.000 0.435 113 I N 2.148 122.748 120.570 0.050 0.000 2.307 113 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 113 I C -2.308 173.857 176.117 0.079 0.000 1.021 113 I CA -2.167 59.165 61.300 0.053 0.000 1.224 113 I CB 1.797 39.822 38.000 0.041 0.000 1.376 113 I HN -0.159 nan 8.210 nan 0.000 0.470 114 P HA 0.054 nan 4.420 nan 0.000 0.267 114 P C -0.847 176.522 177.300 0.115 0.000 1.200 114 P CA 0.056 63.288 63.100 0.220 0.000 0.772 114 P CB 0.715 32.544 31.700 0.214 0.000 0.855 115 V N 3.608 123.548 119.914 0.042 0.000 2.686 115 V HA 0.527 4.647 4.120 -0.000 0.000 0.306 115 V C 0.068 176.181 176.094 0.033 0.000 1.065 115 V CA -0.658 61.645 62.300 0.006 0.000 0.894 115 V CB 2.155 33.942 31.823 -0.060 0.000 1.004 115 V HN 0.450 nan 8.190 nan 0.000 0.424 116 V N 1.346 121.314 119.914 0.091 0.000 2.962 116 V HA 0.966 5.086 4.120 -0.000 0.000 0.313 116 V C -0.148 176.029 176.094 0.139 0.000 1.099 116 V CA -0.443 61.932 62.300 0.126 0.000 0.971 116 V CB 2.191 34.097 31.823 0.137 0.000 1.028 116 V HN 0.943 nan 8.190 nan 0.000 0.430 117 T N 1.902 116.569 114.554 0.188 0.000 2.945 117 T HA 0.858 5.207 4.350 -0.000 0.000 0.286 117 T C -0.418 174.436 174.700 0.257 0.000 1.025 117 T CA -0.580 61.666 62.100 0.243 0.000 1.039 117 T CB 1.596 70.652 68.868 0.312 0.000 1.068 117 T HN 1.810 nan 8.240 nan 0.000 0.497 118 L N -0.737 120.657 121.223 0.285 0.000 2.466 118 L HA 0.756 5.096 4.340 -0.000 0.000 0.258 118 L C -0.053 177.037 176.870 0.367 0.000 0.973 118 L CA -0.801 54.171 54.840 0.220 0.000 0.826 118 L CB 1.884 44.052 42.059 0.181 0.000 1.372 118 L HN 0.855 nan 8.230 nan 0.000 0.409 119 D N -0.198 120.399 120.400 0.328 0.000 2.593 119 D HA -0.238 4.402 4.640 -0.000 0.000 0.176 119 D C 0.139 176.686 176.300 0.413 0.000 1.580 119 D CA 2.341 56.554 54.000 0.355 0.000 1.831 119 D CB -0.665 40.366 40.800 0.386 0.000 1.384 119 D HN 1.154 nan 8.370 nan 0.000 0.479 120 T N -0.714 114.113 114.554 0.455 0.000 3.012 120 T HA 0.462 4.812 4.350 -0.000 0.000 0.330 120 T C -2.099 172.703 174.700 0.170 0.000 1.321 120 T CA -0.263 61.985 62.100 0.247 0.000 1.067 120 T CB 1.684 70.666 68.868 0.189 0.000 1.235 120 T HN 0.193 nan 8.240 nan 0.000 0.479 121 D N 0.766 121.091 120.400 -0.125 0.000 2.326 121 D HA 0.642 5.282 4.640 -0.000 0.000 0.251 121 D C -0.772 175.505 176.300 -0.038 0.000 1.023 121 D CA -0.145 53.765 54.000 -0.150 0.000 0.966 121 D CB 1.968 42.430 40.800 -0.564 0.000 1.156 121 D HN 0.381 nan 8.370 nan 0.000 0.494 122 S N 1.203 116.905 115.700 0.003 0.000 2.317 122 S HA 0.305 4.775 4.470 -0.000 0.000 0.144 122 S C -2.128 172.480 174.600 0.014 0.000 1.660 122 S CA -1.013 57.193 58.200 0.011 0.000 1.273 122 S CB 0.827 64.044 63.200 0.028 0.000 1.330 122 S HN 0.335 nan 8.310 nan 0.000 0.395 123 P HA -0.057 nan 4.420 nan 0.000 0.222 123 P C 0.129 177.441 177.300 0.019 0.000 1.142 123 P CA 1.103 64.211 63.100 0.014 0.000 0.788 123 P CB 0.113 31.811 31.700 -0.004 0.000 0.767 124 D N -0.880 119.526 120.400 0.010 0.000 2.369 124 D HA -0.003 4.637 4.640 -0.000 0.000 0.211 124 D C 1.864 178.165 176.300 0.002 0.000 1.077 124 D CA 0.446 54.451 54.000 0.009 0.000 0.842 124 D CB 0.048 40.851 40.800 0.005 0.000 0.947 124 D HN 0.281 nan 8.370 nan 0.000 0.509 125 S N -0.207 115.492 115.700 -0.001 0.000 2.436 125 S HA 0.124 4.594 4.470 -0.000 0.000 0.228 125 S C 1.822 176.398 174.600 -0.041 0.000 1.014 125 S CA 1.038 59.229 58.200 -0.015 0.000 0.950 125 S CB 0.130 63.324 63.200 -0.010 0.000 0.784 125 S HN 0.266 nan 8.310 nan 0.000 0.504 126 G N 1.635 110.408 108.800 -0.045 0.000 2.179 126 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 126 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 126 G C 0.099 174.864 174.900 -0.226 0.000 0.990 126 G CA -0.084 44.958 45.100 -0.097 0.000 0.646 126 G HN 0.804 nan 8.290 nan 0.000 0.517 127 R N 0.718 121.136 120.500 -0.137 0.000 2.522 127 R HA 0.238 4.577 4.340 -0.000 0.000 0.284 127 R C 0.854 177.121 176.300 -0.055 0.000 1.032 127 R CA 0.176 56.189 56.100 -0.144 0.000 1.049 127 R CB -0.002 30.301 30.300 0.005 0.000 0.956 127 R HN 0.386 nan 8.270 nan 0.000 0.422 128 Y N 2.296 122.641 120.300 0.077 0.000 2.181 128 Y HA -0.070 4.480 4.550 -0.000 0.000 0.288 128 Y C 0.815 176.784 175.900 0.114 0.000 1.146 128 Y CA 0.842 58.980 58.100 0.062 0.000 1.164 128 Y CB 0.471 38.926 38.460 -0.010 0.000 0.982 128 Y HN 0.226 nan 8.280 nan 0.000 0.515 129 V N -1.476 118.604 119.914 0.276 0.000 2.888 129 V HA 0.197 4.317 4.120 -0.000 0.000 0.309 129 V C -1.579 174.664 176.094 0.248 0.000 1.114 129 V CA -1.351 61.105 62.300 0.259 0.000 0.940 129 V CB 1.930 33.865 31.823 0.188 0.000 1.021 129 V HN -0.017 nan 8.190 nan 0.000 0.426 130 Y N 4.808 125.203 120.300 0.158 0.000 2.341 130 Y HA 0.798 5.348 4.550 -0.000 0.000 0.337 130 Y C -0.687 175.293 175.900 0.133 0.000 1.014 130 Y CA -1.288 56.892 58.100 0.133 0.000 1.111 130 Y CB 1.374 39.906 38.460 0.120 0.000 1.194 130 Y HN 0.570 nan 8.280 nan 0.000 0.462 131 I N 7.028 127.186 120.570 -0.686 0.000 2.439 131 I HA 0.730 4.900 4.170 -0.000 0.000 0.285 131 I C 0.175 175.880 176.117 -0.686 0.000 1.021 131 I CA -0.359 60.622 61.300 -0.532 0.000 1.091 131 I CB 1.424 39.325 38.000 -0.165 0.000 1.242 131 I HN 0.895 nan 8.210 nan 0.000 0.439 132 G N 3.700 112.156 108.800 -0.573 0.000 2.404 132 G HA2 0.144 4.103 3.960 -0.000 0.000 0.253 132 G HA3 0.144 4.103 3.960 -0.000 0.000 0.253 132 G C -1.091 173.826 174.900 0.027 0.000 1.253 132 G CA -0.598 44.378 45.100 -0.206 0.000 0.917 132 G HN 0.330 nan 8.290 nan 0.000 0.480 133 T N 1.104 115.785 114.554 0.211 0.000 2.910 133 T HA 0.431 4.781 4.350 -0.000 0.000 0.293 133 T C -0.358 174.543 174.700 0.335 0.000 1.015 133 T CA 0.065 62.316 62.100 0.252 0.000 1.094 133 T CB 1.427 70.457 68.868 0.270 0.000 0.968 133 T HN 0.506 nan 8.240 nan 0.000 0.521 134 D N 2.280 122.844 120.400 0.274 0.000 2.470 134 D HA 0.062 4.702 4.640 -0.000 0.000 0.226 134 D C 1.093 177.560 176.300 0.279 0.000 1.196 134 D CA -0.216 53.948 54.000 0.273 0.000 0.979 134 D CB -0.256 40.673 40.800 0.215 0.000 1.059 134 D HN 0.301 nan 8.370 nan 0.000 0.515 135 N N 2.405 121.274 118.700 0.281 0.000 2.037 135 N HA -0.285 4.455 4.740 -0.000 0.000 0.196 135 N C 1.508 177.187 175.510 0.281 0.000 1.034 135 N CA 1.176 54.387 53.050 0.269 0.000 0.861 135 N CB -0.526 38.076 38.487 0.191 0.000 1.039 135 N HN 0.558 nan 8.380 nan 0.000 0.427 136 Y N 2.121 122.522 120.300 0.168 0.000 2.114 136 Y HA -0.230 4.319 4.550 -0.000 0.000 0.282 136 Y C 2.505 178.539 175.900 0.224 0.000 1.165 136 Y CA 1.776 59.981 58.100 0.174 0.000 1.148 136 Y CB -0.256 38.271 38.460 0.112 0.000 0.972 136 Y HN 0.053 nan 8.280 nan 0.000 0.504 137 Q N -0.104 119.849 119.800 0.255 0.000 2.167 137 Q HA -0.102 4.237 4.340 -0.000 0.000 0.202 137 Q C 2.537 178.643 176.000 0.176 0.000 0.970 137 Q CA 1.251 57.162 55.803 0.181 0.000 0.855 137 Q CB -0.697 28.158 28.738 0.195 0.000 0.911 137 Q HN 0.640 nan 8.270 nan 0.000 0.438 138 A N 0.581 123.541 122.820 0.232 0.000 1.933 138 A HA -0.069 4.250 4.320 -0.000 0.000 0.218 138 A C 2.301 180.081 177.584 0.327 0.000 1.175 138 A CA 1.735 53.929 52.037 0.262 0.000 0.628 138 A CB -0.900 18.356 19.000 0.427 0.000 0.814 138 A HN 0.437 nan 8.150 nan 0.000 0.444 139 G N -2.003 107.026 108.800 0.382 0.000 2.394 139 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.215 139 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.215 139 G C 1.528 176.501 174.900 0.121 0.000 1.165 139 G CA 1.095 46.430 45.100 0.392 0.000 0.784 139 G HN 0.522 nan 8.290 nan 0.000 0.535 140 Y N 1.923 122.134 120.300 -0.148 0.000 2.114 140 Y HA -0.202 4.348 4.550 -0.000 0.000 0.282 140 Y C 3.182 178.998 175.900 -0.140 0.000 1.165 140 Y CA 2.344 60.312 58.100 -0.220 0.000 1.148 140 Y CB -0.392 37.913 38.460 -0.258 0.000 0.972 140 Y HN 0.206 nan 8.280 nan 0.000 0.504 141 T N 0.216 114.821 114.554 0.085 0.000 2.684 141 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 141 T C 2.065 176.715 174.700 -0.084 0.000 1.036 141 T CA 1.522 63.632 62.100 0.017 0.000 1.148 141 T CB -0.781 68.110 68.868 0.038 0.000 0.863 141 T HN 0.494 nan 8.240 nan 0.000 0.436 142 A N 1.169 123.962 122.820 -0.044 0.000 1.972 142 A HA 0.136 4.456 4.320 -0.000 0.000 0.219 142 A C 2.579 180.042 177.584 -0.203 0.000 1.169 142 A CA 1.774 53.790 52.037 -0.036 0.000 0.635 142 A CB -1.200 17.904 19.000 0.173 0.000 0.810 142 A HN 0.521 nan 8.150 nan 0.000 0.446 143 G N -0.232 108.315 108.800 -0.420 0.000 2.408 143 G HA2 -0.097 3.862 3.960 -0.000 0.000 0.217 143 G HA3 -0.097 3.862 3.960 -0.000 0.000 0.217 143 G C 1.524 176.032 174.900 -0.653 0.000 1.150 143 G CA 0.918 45.460 45.100 -0.930 0.000 0.776 143 G HN 0.432 nan 8.290 nan 0.000 0.542 144 L N 0.250 121.185 121.223 -0.479 0.000 2.093 144 L HA 0.122 4.462 4.340 -0.000 0.000 0.208 144 L C 1.756 178.491 176.870 -0.225 0.000 1.085 144 L CA 0.066 54.706 54.840 -0.334 0.000 0.755 144 L CB -0.420 41.502 42.059 -0.229 0.000 0.904 144 L HN 0.160 nan 8.230 nan 0.000 0.435 148 E N 1.546 121.679 120.200 -0.112 0.000 2.051 148 E HA 0.035 4.385 4.350 -0.000 0.000 0.189 148 E C 1.734 178.300 176.600 -0.056 0.000 0.979 148 E CA 1.287 57.642 56.400 -0.075 0.000 0.803 148 E CB -0.011 29.649 29.700 -0.067 0.000 0.761 148 E HN 0.383 nan 8.360 nan 0.000 0.451 149 L N 0.208 121.401 121.223 -0.051 0.000 2.131 149 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 149 L C 1.982 178.835 176.870 -0.029 0.000 1.092 149 L CA 0.821 55.643 54.840 -0.030 0.000 0.759 149 L CB -0.178 41.872 42.059 -0.015 0.000 0.903 149 L HN 0.254 nan 8.230 nan 0.000 0.435 150 L N -0.797 120.401 121.223 -0.041 0.000 2.607 150 L HA 0.231 4.571 4.340 -0.000 0.000 0.228 150 L C 1.258 178.102 176.870 -0.043 0.000 1.123 150 L CA 0.269 55.085 54.840 -0.039 0.000 0.890 150 L CB -0.251 41.781 42.059 -0.044 0.000 1.103 150 L HN 0.399 nan 8.230 nan 0.000 0.468 151 G N 0.647 109.419 108.800 -0.046 0.000 2.273 151 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.280 151 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.280 151 G C 1.004 175.873 174.900 -0.050 0.000 1.047 151 G CA 0.422 45.496 45.100 -0.044 0.000 0.869 151 G HN 0.650 nan 8.290 nan 0.000 0.502 152 G N -1.235 107.525 108.800 -0.067 0.000 2.184 152 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.264 152 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.264 152 G C 0.248 175.109 174.900 -0.064 0.000 0.975 152 G CA 1.515 46.572 45.100 -0.073 0.000 0.642 152 G HN 2.090 nan 8.290 nan 0.000 0.536 153 K N -1.525 118.841 120.400 -0.056 0.000 2.546 153 K HA 0.750 5.070 4.320 -0.000 0.000 0.264 153 K C -0.083 176.491 176.600 -0.044 0.000 0.937 153 K CA -0.482 55.776 56.287 -0.048 0.000 0.833 153 K CB 2.027 34.504 32.500 -0.038 0.000 1.378 153 K HN 1.733 nan 8.250 nan 0.000 0.432 154 G N 1.262 110.037 108.800 -0.043 0.000 2.369 154 G HA2 0.097 4.057 3.960 -0.000 0.000 0.307 154 G HA3 0.097 4.057 3.960 -0.000 0.000 0.307 154 G C -1.951 172.918 174.900 -0.052 0.000 1.327 154 G CA -1.186 43.887 45.100 -0.045 0.000 0.963 154 G HN 0.469 nan 8.290 nan 0.000 0.590 155 K N -0.267 120.091 120.400 -0.071 0.000 2.206 155 K HA 0.675 4.995 4.320 -0.000 0.000 0.264 155 K C -0.617 175.912 176.600 -0.118 0.000 0.967 155 K CA -0.739 55.487 56.287 -0.102 0.000 0.844 155 K CB 2.441 34.856 32.500 -0.142 0.000 1.099 155 K HN 0.359 nan 8.250 nan 0.000 0.441 156 V N 3.057 122.917 119.914 -0.090 0.000 2.604 156 V HA 0.337 4.457 4.120 -0.000 0.000 0.305 156 V C -0.478 175.565 176.094 -0.085 0.000 1.043 156 V CA -0.993 61.273 62.300 -0.058 0.000 0.888 156 V CB 2.022 33.901 31.823 0.092 0.000 0.995 156 V HN 0.451 nan 8.190 nan 0.000 0.429 157 V N 5.728 125.584 119.914 -0.097 0.000 2.459 157 V HA 0.517 4.637 4.120 -0.000 0.000 0.295 157 V C -0.165 176.005 176.094 0.128 0.000 1.029 157 V CA -0.396 61.898 62.300 -0.010 0.000 0.874 157 V CB 1.810 33.635 31.823 0.004 0.000 0.985 157 V HN 0.660 nan 8.190 nan 0.000 0.438 158 I N 3.610 124.215 120.570 0.060 0.000 2.437 158 I HA 0.662 4.832 4.170 -0.000 0.000 0.298 158 I C 0.666 176.747 176.117 -0.060 0.000 0.984 158 I CA -0.255 61.037 61.300 -0.013 0.000 1.214 158 I CB 1.833 39.795 38.000 -0.065 0.000 1.365 158 I HN 0.708 nan 8.210 nan 0.000 0.469 159 G N 2.873 111.573 108.800 -0.166 0.000 2.609 159 G HA2 0.582 4.542 3.960 -0.000 0.000 0.308 159 G HA3 0.582 4.542 3.960 -0.000 0.000 0.308 159 G C -0.972 173.741 174.900 -0.312 0.000 1.369 159 G CA -0.257 44.729 45.100 -0.189 0.000 0.958 159 G HN 0.513 nan 8.290 nan 0.000 0.499 160 T N -0.130 114.235 114.554 -0.315 0.000 2.841 160 T HA 0.629 4.979 4.350 -0.000 0.000 0.296 160 T C 0.942 175.393 174.700 -0.415 0.000 1.166 160 T CA 0.346 62.150 62.100 -0.494 0.000 1.007 160 T CB 1.639 70.154 68.868 -0.587 0.000 1.253 160 T HN 0.746 nan 8.240 nan 0.000 0.511 161 G N 0.433 108.857 108.800 -0.626 0.000 3.277 161 G HA2 0.463 4.423 3.960 -0.000 0.000 0.243 161 G HA3 0.463 4.423 3.960 -0.000 0.000 0.243 161 G C 0.104 174.908 174.900 -0.159 0.000 1.107 161 G CA 0.245 45.227 45.100 -0.197 0.000 0.771 161 G HN 0.801 nan 8.290 nan 0.000 0.544 162 S N -0.995 114.500 115.700 -0.343 0.000 2.543 162 S HA 0.499 4.969 4.470 -0.000 0.000 0.274 162 S C -0.595 173.902 174.600 -0.171 0.000 1.149 162 S CA -0.623 57.487 58.200 -0.151 0.000 0.866 162 S CB 1.011 64.221 63.200 0.016 0.000 1.111 162 S HN 0.003 nan 8.310 nan 0.000 0.457 163 L N 3.096 124.266 121.223 -0.088 0.000 3.229 163 L HA 0.274 4.614 4.340 -0.000 0.000 0.286 163 L C 1.296 178.147 176.870 -0.033 0.000 1.239 163 L CA 0.283 55.080 54.840 -0.071 0.000 1.035 163 L CB 0.598 42.620 42.059 -0.060 0.000 1.408 163 L HN 0.892 nan 8.230 nan 0.000 0.593 164 T N -4.337 110.207 114.554 -0.016 0.000 2.989 164 T HA 0.345 4.695 4.350 -0.000 0.000 0.250 164 T C 1.044 175.757 174.700 0.023 0.000 0.981 164 T CA 0.467 62.570 62.100 0.004 0.000 0.980 164 T CB 0.415 69.287 68.868 0.007 0.000 1.133 164 T HN 0.068 nan 8.240 nan 0.000 0.489 168 S N 1.396 117.143 115.700 0.077 0.000 2.345 168 S HA 0.183 4.653 4.470 -0.000 0.000 0.219 168 S C 1.879 176.439 174.600 -0.068 0.000 1.031 168 S CA 0.953 59.099 58.200 -0.090 0.000 0.984 168 S CB -0.374 62.664 63.200 -0.270 0.000 0.874 168 S HN 0.326 nan 8.310 nan 0.000 0.451 169 L N 0.957 122.171 121.223 -0.015 0.000 2.127 169 L HA -0.153 4.186 4.340 -0.000 0.000 0.211 169 L C 2.850 179.769 176.870 0.082 0.000 1.089 169 L CA 1.452 56.306 54.840 0.022 0.000 0.757 169 L CB -0.589 41.486 42.059 0.027 0.000 0.899 169 L HN 0.443 nan 8.230 nan 0.000 0.434 170 Q N -0.492 119.369 119.800 0.102 0.000 2.137 170 Q HA -0.107 4.233 4.340 -0.000 0.000 0.198 170 Q C 2.372 178.487 176.000 0.191 0.000 0.960 170 Q CA 0.892 56.810 55.803 0.191 0.000 0.847 170 Q CB 0.044 28.897 28.738 0.190 0.000 0.915 170 Q HN 0.457 nan 8.270 nan 0.000 0.448 171 R N 0.285 120.857 120.500 0.122 0.000 2.075 171 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 171 R C 2.206 178.665 176.300 0.264 0.000 1.126 171 R CA 1.044 57.242 56.100 0.162 0.000 0.963 171 R CB -0.173 30.087 30.300 -0.067 0.000 0.858 171 R HN 0.243 nan 8.270 nan 0.000 0.435 172 I N 0.548 121.226 120.570 0.179 0.000 2.202 172 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 172 I C 2.619 178.878 176.117 0.237 0.000 1.091 172 I CA 1.111 62.550 61.300 0.231 0.000 1.368 172 I CB -0.209 37.840 38.000 0.082 0.000 1.058 172 I HN 0.127 nan 8.210 nan 0.000 0.410 173 Q N 1.386 121.302 119.800 0.193 0.000 2.096 173 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 173 Q C 2.092 178.203 176.000 0.185 0.000 0.982 173 Q CA 2.253 58.187 55.803 0.218 0.000 0.850 173 Q CB -0.825 28.079 28.738 0.277 0.000 0.901 173 Q HN 0.472 nan 8.270 nan 0.000 0.422 174 G N -0.765 108.040 108.800 0.009 0.000 2.422 174 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 174 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 174 G C 1.318 176.146 174.900 -0.119 0.000 1.140 174 G CA 0.614 45.477 45.100 -0.396 0.000 0.775 174 G HN 0.446 nan 8.290 nan 0.000 0.545 175 F N 1.482 121.349 119.950 -0.137 0.000 2.102 175 F HA 0.038 4.565 4.527 -0.000 0.000 0.298 175 F C 2.734 178.407 175.800 -0.211 0.000 1.105 175 F CA 1.788 59.634 58.000 -0.257 0.000 1.239 175 F CB -0.026 38.792 39.000 -0.303 0.000 0.991 175 F HN 0.011 nan 8.300 nan 0.000 0.474 176 K N -0.069 120.422 120.400 0.152 0.000 2.063 176 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 176 K C 1.628 178.204 176.600 -0.040 0.000 1.048 176 K CA 1.777 58.105 56.287 0.069 0.000 0.928 176 K CB -0.418 32.162 32.500 0.133 0.000 0.713 176 K HN 0.262 nan 8.250 nan 0.000 0.442 177 D N 0.427 120.836 120.400 0.015 0.000 2.219 177 D HA -0.098 4.542 4.640 -0.000 0.000 0.205 177 D C 1.642 177.889 176.300 -0.089 0.000 0.970 177 D CA 0.997 55.046 54.000 0.082 0.000 0.851 177 D CB -0.047 40.949 40.800 0.327 0.000 0.943 177 D HN 0.235 nan 8.370 nan 0.000 0.488 178 A N 0.594 123.139 122.820 -0.458 0.000 2.021 178 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 178 A C 2.058 179.323 177.584 -0.532 0.000 1.163 178 A CA 0.448 51.977 52.037 -0.846 0.000 0.676 178 A CB -0.460 17.811 19.000 -1.216 0.000 0.818 178 A HN 0.391 nan 8.150 nan 0.000 0.453 179 I N -4.153 116.142 120.570 -0.458 0.000 3.956 179 I HA 0.282 4.452 4.170 -0.000 0.000 0.333 179 I C 1.597 177.599 176.117 -0.192 0.000 1.302 179 I CA 0.397 61.484 61.300 -0.354 0.000 1.122 179 I CB 0.047 37.790 38.000 -0.428 0.000 1.013 179 I HN 0.084 nan 8.210 nan 0.000 0.405 180 K N 2.616 122.933 120.400 -0.138 0.000 2.113 180 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 180 K C 1.176 177.744 176.600 -0.053 0.000 1.047 180 K CA 2.219 58.468 56.287 -0.063 0.000 0.928 180 K CB -0.156 32.334 32.500 -0.017 0.000 0.716 180 K HN 0.640 nan 8.250 nan 0.000 0.446 181 D N 0.167 120.529 120.400 -0.063 0.000 2.400 181 D HA -0.022 4.618 4.640 -0.000 0.000 0.243 181 D C -0.084 176.180 176.300 -0.060 0.000 1.184 181 D CA -0.071 53.900 54.000 -0.048 0.000 0.853 181 D CB -0.016 40.762 40.800 -0.037 0.000 0.944 181 D HN 0.199 nan 8.370 nan 0.000 0.501 182 S N -1.338 114.319 115.700 -0.072 0.000 2.851 182 S HA 0.453 4.923 4.470 -0.000 0.000 0.313 182 S C 0.254 174.820 174.600 -0.057 0.000 1.163 182 S CA -0.874 57.283 58.200 -0.071 0.000 0.850 182 S CB 1.391 64.531 63.200 -0.100 0.000 1.245 182 S HN -0.046 nan 8.310 nan 0.000 0.558 183 E N -0.086 120.082 120.200 -0.054 0.000 2.465 183 E HA 0.372 4.722 4.350 -0.000 0.000 0.195 183 E C -0.609 175.964 176.600 -0.045 0.000 1.028 183 E CA -0.131 56.244 56.400 -0.043 0.000 0.899 183 E CB 0.102 29.781 29.700 -0.036 0.000 1.032 183 E HN 0.479 nan 8.360 nan 0.000 0.468 184 I N 3.061 123.595 120.570 -0.059 0.000 2.452 184 I HA 0.008 4.178 4.170 -0.000 0.000 0.287 184 I C 0.456 176.552 176.117 -0.036 0.000 1.079 184 I CA 0.191 61.458 61.300 -0.055 0.000 1.387 184 I CB 0.361 38.311 38.000 -0.085 0.000 1.404 184 I HN 0.084 nan 8.210 nan 0.000 0.522 185 E N 7.544 127.728 120.200 -0.027 0.000 2.187 185 E HA 0.513 4.863 4.350 -0.000 0.000 0.268 185 E C -1.096 175.496 176.600 -0.013 0.000 0.896 185 E CA -0.823 55.567 56.400 -0.017 0.000 0.766 185 E CB 1.950 31.635 29.700 -0.026 0.000 1.142 185 E HN 0.485 nan 8.360 nan 0.000 0.408 186 I N 4.254 124.834 120.570 0.017 0.000 2.337 186 I HA 0.016 4.185 4.170 -0.000 0.000 0.291 186 I C 1.107 177.204 176.117 -0.033 0.000 1.046 186 I CA -0.489 60.822 61.300 0.018 0.000 1.324 186 I CB 1.343 39.388 38.000 0.076 0.000 1.409 186 I HN 0.610 nan 8.210 nan 0.000 0.494 187 V N 0.852 120.700 119.914 -0.110 0.000 3.608 187 V HA 0.332 4.452 4.120 -0.000 0.000 0.269 187 V C 0.265 176.308 176.094 -0.085 0.000 1.245 187 V CA 0.583 62.789 62.300 -0.157 0.000 1.138 187 V CB -0.382 31.186 31.823 -0.425 0.000 0.841 187 V HN 0.718 nan 8.190 nan 0.000 0.451 188 D N -0.438 119.933 120.400 -0.048 0.000 2.722 188 D HA 0.489 5.129 4.640 -0.000 0.000 0.231 188 D C -1.498 174.811 176.300 0.014 0.000 1.218 188 D CA -0.314 53.696 54.000 0.016 0.000 0.753 188 D CB 2.572 43.418 40.800 0.076 0.000 1.471 188 D HN 0.144 nan 8.370 nan 0.000 0.455 189 I N 2.651 123.228 120.570 0.011 0.000 2.476 189 I HA 0.287 4.457 4.170 -0.000 0.000 0.281 189 I C -0.554 175.549 176.117 -0.024 0.000 1.040 189 I CA -0.499 60.790 61.300 -0.017 0.000 1.094 189 I CB 1.347 39.332 38.000 -0.025 0.000 1.219 189 I HN 0.070 nan 8.210 nan 0.000 0.450 190 L N 5.539 126.743 121.223 -0.031 0.000 2.282 190 L HA 0.470 4.810 4.340 -0.000 0.000 0.288 190 L C -0.081 176.738 176.870 -0.084 0.000 1.033 190 L CA -0.491 54.327 54.840 -0.036 0.000 0.807 190 L CB 1.110 43.167 42.059 -0.004 0.000 1.209 190 L HN 0.486 nan 8.230 nan 0.000 0.423 191 N N 1.716 120.368 118.700 -0.080 0.000 2.444 191 N HA 0.139 4.878 4.740 -0.000 0.000 0.262 191 N C -0.107 175.351 175.510 -0.086 0.000 0.974 191 N CA -0.618 52.369 53.050 -0.104 0.000 0.933 191 N CB 1.374 39.804 38.487 -0.094 0.000 1.137 191 N HN 0.632 nan 8.380 nan 0.000 0.498 192 D N 1.697 122.037 120.400 -0.100 0.000 2.363 192 D HA 0.089 4.729 4.640 -0.000 0.000 0.214 192 D C -0.350 175.892 176.300 -0.096 0.000 1.093 192 D CA -0.073 53.870 54.000 -0.094 0.000 0.837 192 D CB -0.173 40.563 40.800 -0.107 0.000 0.948 192 D HN 0.635 nan 8.370 nan 0.000 0.507 193 E N 0.326 120.482 120.200 -0.073 0.000 2.586 193 E HA -0.287 4.063 4.350 -0.000 0.000 0.259 193 E C -0.808 175.765 176.600 -0.045 0.000 1.107 193 E CA 0.784 57.157 56.400 -0.045 0.000 0.754 193 E CB -1.330 28.342 29.700 -0.047 0.000 1.335 193 E HN 0.539 nan 8.360 nan 0.000 0.411 194 E N -0.617 119.558 120.200 -0.041 0.000 2.287 194 E HA -0.231 4.119 4.350 -0.000 0.000 0.229 194 E C -0.536 175.755 176.600 -0.516 0.000 1.194 194 E CA 0.848 57.193 56.400 -0.092 0.000 0.704 194 E CB -0.737 29.068 29.700 0.176 0.000 1.216 194 E HN 0.341 nan 8.360 nan 0.000 0.381 195 D N -0.817 119.260 120.400 -0.538 0.000 2.593 195 D HA 0.301 4.940 4.640 -0.000 0.000 0.251 195 D C 1.133 177.137 176.300 -0.494 0.000 1.140 195 D CA 0.252 53.958 54.000 -0.490 0.000 0.855 195 D CB 1.374 42.040 40.800 -0.223 0.000 1.267 195 D HN 0.080 nan 8.370 nan 0.000 0.532 196 G N 2.861 111.382 108.800 -0.465 0.000 2.433 196 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 196 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 196 G C 1.348 176.228 174.900 -0.034 0.000 1.186 196 G CA 1.262 46.309 45.100 -0.088 0.000 0.779 196 G HN 0.598 nan 8.290 nan 0.000 0.543 197 A N 0.752 123.549 122.820 -0.039 0.000 1.883 197 A HA -0.084 4.235 4.320 -0.000 0.000 0.217 197 A C 2.359 179.920 177.584 -0.040 0.000 1.186 197 A CA 2.339 54.362 52.037 -0.023 0.000 0.624 197 A CB -0.472 18.516 19.000 -0.019 0.000 0.822 197 A HN 0.327 nan 8.150 nan 0.000 0.444 198 R N 0.147 120.608 120.500 -0.066 0.000 2.091 198 R HA -0.055 4.284 4.340 -0.000 0.000 0.238 198 R C 2.144 178.404 176.300 -0.066 0.000 1.136 198 R CA 1.982 58.042 56.100 -0.066 0.000 0.959 198 R CB -0.913 29.336 30.300 -0.084 0.000 0.856 198 R HN 0.414 nan 8.270 nan 0.000 0.437 199 A N -0.448 122.324 122.820 -0.081 0.000 1.933 199 A HA -0.086 4.233 4.320 -0.000 0.000 0.218 199 A C 2.326 179.866 177.584 -0.074 0.000 1.175 199 A CA 1.720 53.713 52.037 -0.074 0.000 0.628 199 A CB -0.649 18.324 19.000 -0.044 0.000 0.814 199 A HN 0.187 nan 8.150 nan 0.000 0.444 200 V N 0.700 120.584 119.914 -0.050 0.000 2.270 200 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 200 V C 3.047 179.119 176.094 -0.038 0.000 1.043 200 V CA 2.420 64.690 62.300 -0.050 0.000 1.014 200 V CB -0.910 30.902 31.823 -0.017 0.000 0.645 200 V HN 0.820 nan 8.190 nan 0.000 0.447 201 S N -0.145 115.541 115.700 -0.024 0.000 2.399 201 S HA -0.138 4.332 4.470 -0.000 0.000 0.231 201 S C 1.982 176.580 174.600 -0.004 0.000 1.022 201 S CA 1.504 59.698 58.200 -0.011 0.000 0.983 201 S CB -0.605 62.589 63.200 -0.011 0.000 0.803 201 S HN 0.501 nan 8.310 nan 0.000 0.480 202 L N 0.908 122.122 121.223 -0.015 0.000 2.093 202 L HA 0.055 4.395 4.340 -0.000 0.000 0.208 202 L C 3.148 180.040 176.870 0.037 0.000 1.085 202 L CA 1.125 55.966 54.840 0.002 0.000 0.755 202 L CB -0.686 41.363 42.059 -0.017 0.000 0.904 202 L HN 0.504 nan 8.230 nan 0.000 0.435 203 A N -0.584 122.235 122.820 -0.000 0.000 1.970 203 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 203 A C 2.224 179.904 177.584 0.159 0.000 1.170 203 A CA 1.284 53.342 52.037 0.034 0.000 0.645 203 A CB -0.307 18.501 19.000 -0.321 0.000 0.816 203 A HN 0.429 nan 8.150 nan 0.000 0.447 204 E N -0.087 120.154 120.200 0.067 0.000 2.107 204 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 204 E C 2.036 178.684 176.600 0.080 0.000 0.982 204 E CA 0.856 57.302 56.400 0.076 0.000 0.809 204 E CB -0.167 29.552 29.700 0.032 0.000 0.756 204 E HN 0.542 nan 8.360 nan 0.000 0.459 205 A N 0.962 123.820 122.820 0.064 0.000 1.930 205 A HA 0.065 4.384 4.320 -0.000 0.000 0.215 205 A C 2.333 179.950 177.584 0.055 0.000 1.176 205 A CA 1.266 53.328 52.037 0.042 0.000 0.632 205 A CB -0.508 18.506 19.000 0.022 0.000 0.819 205 A HN 0.364 nan 8.150 nan 0.000 0.445 206 A N -0.625 122.268 122.820 0.121 0.000 1.972 206 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 206 A C 2.044 179.730 177.584 0.171 0.000 1.169 206 A CA 1.627 53.773 52.037 0.182 0.000 0.635 206 A CB -0.476 18.693 19.000 0.282 0.000 0.810 206 A HN 0.505 nan 8.150 nan 0.000 0.446 207 L N 0.223 121.549 121.223 0.171 0.000 2.093 207 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 207 L C 1.713 178.615 176.870 0.053 0.000 1.085 207 L CA 1.745 56.651 54.840 0.110 0.000 0.755 207 L CB -0.621 41.534 42.059 0.160 0.000 0.904 207 L HN 0.331 nan 8.230 nan 0.000 0.435 208 N N -0.518 118.202 118.700 0.033 0.000 2.354 208 N HA 0.006 4.746 4.740 -0.000 0.000 0.179 208 N C 1.666 177.139 175.510 -0.061 0.000 1.021 208 N CA 1.120 54.166 53.050 -0.005 0.000 0.887 208 N CB -0.045 38.440 38.487 -0.002 0.000 0.974 208 N HN 0.424 nan 8.380 nan 0.000 0.437 209 A N 0.142 122.887 122.820 -0.125 0.000 2.123 209 A HA -0.010 4.310 4.320 -0.000 0.000 0.214 209 A C 0.179 177.469 177.584 -0.489 0.000 1.152 209 A CA 0.697 52.549 52.037 -0.309 0.000 0.728 209 A CB -0.049 18.711 19.000 -0.400 0.000 0.814 209 A HN 0.227 nan 8.150 nan 0.000 0.464 210 H N -0.558 118.499 119.070 -0.022 0.000 2.569 210 H HA 0.207 4.763 4.556 -0.000 0.000 0.247 210 H C -2.254 173.044 175.328 -0.049 0.000 1.346 210 H CA -1.548 54.475 56.048 -0.042 0.000 1.502 210 H CB 0.827 30.550 29.762 -0.066 0.000 1.512 210 H HN 0.300 nan 8.280 nan 0.000 0.502 211 P HA -0.070 nan 4.420 nan 0.000 0.233 211 P C 0.605 177.913 177.300 0.013 0.000 1.167 211 P CA 0.756 63.867 63.100 0.018 0.000 0.770 211 P CB 0.414 32.117 31.700 0.006 0.000 0.837 212 D N -0.712 119.704 120.400 0.025 0.000 2.427 212 D HA 0.048 4.688 4.640 -0.000 0.000 0.224 212 D C 0.413 176.696 176.300 -0.028 0.000 1.157 212 D CA -0.727 53.274 54.000 0.002 0.000 0.828 212 D CB -0.597 40.209 40.800 0.010 0.000 0.974 212 D HN 0.066 nan 8.370 nan 0.000 0.498 213 L N 1.142 122.336 121.223 -0.048 0.000 2.453 213 L HA 0.128 4.468 4.340 -0.000 0.000 0.272 213 L C 0.773 177.563 176.870 -0.133 0.000 1.182 213 L CA 0.624 55.384 54.840 -0.134 0.000 0.858 213 L CB 0.762 42.686 42.059 -0.225 0.000 1.120 213 L HN -0.115 nan 8.230 nan 0.000 0.474 214 D N 3.793 124.112 120.400 -0.135 0.000 2.324 214 D HA 0.273 4.912 4.640 -0.000 0.000 0.212 214 D C 0.021 176.264 176.300 -0.096 0.000 0.984 214 D CA 0.890 54.835 54.000 -0.092 0.000 0.885 214 D CB 0.752 41.514 40.800 -0.063 0.000 0.996 214 D HN 0.589 nan 8.370 nan 0.000 0.505 215 A N -0.033 122.700 122.820 -0.145 0.000 2.601 215 A HA 0.550 4.870 4.320 -0.000 0.000 0.291 215 A C -1.938 175.561 177.584 -0.143 0.000 1.075 215 A CA -0.601 51.384 52.037 -0.087 0.000 0.671 215 A CB 1.067 20.085 19.000 0.029 0.000 1.277 215 A HN -0.060 nan 8.150 nan 0.000 0.417 216 F N 0.077 120.058 119.950 0.053 0.000 2.508 216 F HA 0.747 5.274 4.527 -0.000 0.000 0.325 216 F C -0.672 175.201 175.800 0.122 0.000 1.090 216 F CA -0.860 57.169 58.000 0.049 0.000 0.945 216 F CB 2.165 41.174 39.000 0.015 0.000 1.156 216 F HN 0.467 nan 8.300 nan 0.000 0.463 217 F N 2.270 122.289 119.950 0.114 0.000 2.496 217 F HA 0.689 5.216 4.527 -0.000 0.000 0.341 217 F C -0.254 175.500 175.800 -0.078 0.000 1.134 217 F CA -1.505 56.449 58.000 -0.076 0.000 0.968 217 F CB 1.119 39.819 39.000 -0.500 0.000 1.205 217 F HN 0.457 nan 8.300 nan 0.000 0.436 218 G N 4.822 113.473 108.800 -0.249 0.000 2.350 218 G HA2 0.460 4.419 3.960 -0.000 0.000 0.306 218 G HA3 0.460 4.419 3.960 -0.000 0.000 0.306 218 G C 0.312 174.894 174.900 -0.530 0.000 1.094 218 G CA -0.502 44.389 45.100 -0.347 0.000 0.953 218 G HN 0.603 nan 8.290 nan 0.000 0.420 219 V N 2.999 122.479 119.914 -0.723 0.000 2.488 219 V HA 0.025 4.144 4.120 -0.000 0.000 0.246 219 V C 0.605 176.473 176.094 -0.376 0.000 1.046 219 V CA 0.900 62.741 62.300 -0.764 0.000 1.053 219 V CB -0.706 30.649 31.823 -0.779 0.000 0.679 219 V HN 0.536 nan 8.190 nan 0.000 0.458 220 Y N -1.095 118.979 120.300 -0.376 0.000 2.602 220 Y HA 0.691 5.241 4.550 -0.000 0.000 0.330 220 Y C 1.287 177.035 175.900 -0.253 0.000 1.114 220 Y CA -1.650 56.266 58.100 -0.307 0.000 1.182 220 Y CB 1.118 39.470 38.460 -0.181 0.000 1.305 220 Y HN -0.087 nan 8.280 nan 0.000 0.502 221 A N 0.455 123.104 122.820 -0.285 0.000 2.024 221 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 221 A C 1.634 179.052 177.584 -0.277 0.000 1.164 221 A CA 1.596 53.362 52.037 -0.451 0.000 0.643 221 A CB -0.982 17.384 19.000 -1.057 0.000 0.806 221 A HN 0.819 nan 8.150 nan 0.000 0.451 222 Y N 0.093 120.341 120.300 -0.086 0.000 2.337 222 Y HA -0.142 4.408 4.550 -0.000 0.000 0.293 222 Y C 2.323 178.233 175.900 0.017 0.000 1.123 222 Y CA 1.500 59.654 58.100 0.089 0.000 1.201 222 Y CB -0.348 38.183 38.460 0.118 0.000 1.011 222 Y HN 0.443 nan 8.280 nan 0.000 0.545 223 N N -0.390 118.375 118.700 0.108 0.000 2.084 223 N HA -0.145 4.594 4.740 -0.000 0.000 0.190 223 N C 2.182 177.642 175.510 -0.083 0.000 1.030 223 N CA 1.271 54.300 53.050 -0.035 0.000 0.849 223 N CB -0.676 37.739 38.487 -0.119 0.000 1.012 223 N HN 0.342 nan 8.380 nan 0.000 0.423 224 G N 1.829 110.608 108.800 -0.035 0.000 2.480 224 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 224 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 224 G C -0.685 174.184 174.900 -0.052 0.000 1.200 224 G CA 0.695 45.777 45.100 -0.030 0.000 0.782 224 G HN 0.330 nan 8.290 nan 0.000 0.554 225 P HA 0.068 nan 4.420 nan 0.000 0.226 225 P C 1.714 178.991 177.300 -0.038 0.000 1.153 225 P CA 1.547 64.698 63.100 0.084 0.000 0.777 225 P CB 0.106 31.970 31.700 0.273 0.000 0.794 226 A N 0.611 123.401 122.820 -0.050 0.000 1.874 226 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 226 A C 2.329 179.769 177.584 -0.241 0.000 1.189 226 A CA 1.131 53.115 52.037 -0.089 0.000 0.615 226 A CB -1.180 17.784 19.000 -0.060 0.000 0.830 226 A HN 0.153 nan 8.150 nan 0.000 0.443 227 Q N -0.382 119.192 119.800 -0.376 0.000 2.224 227 Q HA 0.014 4.354 4.340 -0.000 0.000 0.203 227 Q C 2.254 178.027 176.000 -0.379 0.000 0.970 227 Q CA 1.113 56.538 55.803 -0.630 0.000 0.865 227 Q CB -0.344 27.858 28.738 -0.893 0.000 0.922 227 Q HN 0.665 nan 8.270 nan 0.000 0.445 228 A N 0.866 123.442 122.820 -0.405 0.000 1.930 228 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 228 A C 2.021 179.251 177.584 -0.590 0.000 1.175 228 A CA 0.965 52.640 52.037 -0.602 0.000 0.627 228 A CB -0.452 17.846 19.000 -1.171 0.000 0.815 228 A HN 0.350 nan 8.150 nan 0.000 0.443 229 L N -0.196 120.756 121.223 -0.451 0.000 2.093 229 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 229 L C 2.299 179.122 176.870 -0.079 0.000 1.085 229 L CA 1.638 56.385 54.840 -0.156 0.000 0.755 229 L CB -0.428 41.625 42.059 -0.010 0.000 0.904 229 L HN 0.133 nan 8.230 nan 0.000 0.435 230 V N -1.148 118.706 119.914 -0.100 0.000 2.261 230 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 230 V C 2.494 178.606 176.094 0.030 0.000 1.047 230 V CA 1.759 64.045 62.300 -0.023 0.000 1.015 230 V CB -0.517 31.288 31.823 -0.031 0.000 0.642 230 V HN 0.316 nan 8.190 nan 0.000 0.446 231 V N -0.062 119.876 119.914 0.039 0.000 2.332 231 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 231 V C 2.417 178.532 176.094 0.034 0.000 1.055 231 V CA 2.485 64.830 62.300 0.075 0.000 1.038 231 V CB -0.698 31.181 31.823 0.093 0.000 0.651 231 V HN 0.558 nan 8.190 nan 0.000 0.450 232 K N 0.311 120.711 120.400 0.001 0.000 2.057 232 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 232 K C 1.911 178.536 176.600 0.042 0.000 1.050 232 K CA 1.907 58.214 56.287 0.032 0.000 0.935 232 K CB -0.279 32.255 32.500 0.057 0.000 0.715 232 K HN 0.576 nan 8.250 nan 0.000 0.439 233 N N -0.470 118.251 118.700 0.036 0.000 2.364 233 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 233 N C 0.988 176.520 175.510 0.037 0.000 1.022 233 N CA 0.625 53.698 53.050 0.038 0.000 0.883 233 N CB 0.051 38.559 38.487 0.034 0.000 0.965 233 N HN 0.216 nan 8.380 nan 0.000 0.438 234 A N 0.117 122.961 122.820 0.040 0.000 2.390 234 A HA 0.408 4.728 4.320 -0.000 0.000 0.232 234 A C 1.166 178.771 177.584 0.034 0.000 1.233 234 A CA 0.289 52.349 52.037 0.039 0.000 0.907 234 A CB 0.062 19.090 19.000 0.048 0.000 0.967 234 A HN 0.198 nan 8.150 nan 0.000 0.512 235 G N 0.482 109.303 108.800 0.036 0.000 2.314 235 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.292 235 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.292 235 G C 0.237 175.156 174.900 0.031 0.000 1.059 235 G CA 0.700 45.820 45.100 0.033 0.000 0.982 235 G HN 0.539 nan 8.290 nan 0.000 0.505 236 K N -0.633 119.788 120.400 0.036 0.000 2.676 236 K HA 0.324 4.644 4.320 -0.000 0.000 0.205 236 K C 0.736 177.358 176.600 0.036 0.000 1.084 236 K CA -0.508 55.799 56.287 0.033 0.000 1.057 236 K CB 1.509 34.030 32.500 0.035 0.000 0.791 236 K HN 0.237 nan 8.250 nan 0.000 0.484 237 V N 1.310 121.246 119.914 0.038 0.000 2.493 237 V HA 0.057 4.177 4.120 -0.000 0.000 0.292 237 V C 1.433 177.548 176.094 0.035 0.000 1.016 237 V CA 1.443 63.767 62.300 0.040 0.000 1.097 237 V CB 0.227 32.078 31.823 0.048 0.000 0.947 237 V HN 0.834 nan 8.190 nan 0.000 0.479 238 G N 4.558 113.379 108.800 0.034 0.000 2.399 238 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 238 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 238 G C 1.014 175.926 174.900 0.020 0.000 1.096 238 G CA 0.409 45.525 45.100 0.027 0.000 0.650 238 G HN 0.605 nan 8.290 nan 0.000 0.512 239 K N 0.061 120.472 120.400 0.018 0.000 2.025 239 K HA 0.247 4.566 4.320 -0.000 0.000 0.207 239 K C 0.862 177.463 176.600 0.002 0.000 1.049 239 K CA 1.471 57.763 56.287 0.008 0.000 0.933 239 K CB 0.076 32.581 32.500 0.008 0.000 0.714 239 K HN 0.304 nan 8.250 nan 0.000 0.438 240 V N 2.856 122.777 119.914 0.011 0.000 2.333 240 V HA 0.142 4.262 4.120 -0.000 0.000 0.274 240 V C -0.295 175.824 176.094 0.042 0.000 1.028 240 V CA -0.794 61.506 62.300 -0.000 0.000 0.851 240 V CB 1.157 32.976 31.823 -0.007 0.000 1.000 240 V HN 0.097 nan 8.190 nan 0.000 0.456 241 K N 4.258 124.679 120.400 0.034 0.000 2.258 241 K HA 0.587 4.907 4.320 -0.000 0.000 0.264 241 K C -0.589 176.086 176.600 0.126 0.000 1.007 241 K CA 0.131 56.457 56.287 0.065 0.000 0.941 241 K CB 0.648 33.175 32.500 0.046 0.000 0.966 241 K HN 0.574 nan 8.250 nan 0.000 0.480 242 I N 1.860 122.508 120.570 0.129 0.000 2.500 242 I HA 0.237 4.407 4.170 -0.000 0.000 0.286 242 I C -1.225 174.982 176.117 0.150 0.000 1.063 242 I CA -0.998 60.403 61.300 0.168 0.000 1.062 242 I CB 1.929 40.002 38.000 0.121 0.000 1.223 242 I HN 0.069 nan 8.210 nan 0.000 0.435 243 V N 5.625 125.670 119.914 0.218 0.000 2.444 243 V HA 0.534 4.653 4.120 -0.000 0.000 0.294 243 V C 0.039 176.341 176.094 0.346 0.000 1.022 243 V CA -0.426 62.013 62.300 0.232 0.000 0.850 243 V CB 1.470 33.439 31.823 0.244 0.000 0.992 243 V HN 1.030 nan 8.190 nan 0.000 0.426 244 C N 3.140 122.574 119.300 0.223 0.000 3.301 244 C HA 0.855 5.315 4.460 -0.000 0.000 0.367 244 C C -0.884 174.219 174.990 0.188 0.000 1.980 244 C CA -0.949 58.206 59.018 0.229 0.000 1.349 244 C CB 1.489 29.295 27.740 0.110 0.000 2.412 244 C HN 0.494 nan 8.230 nan 0.000 0.451 245 F N 1.456 121.394 119.950 -0.020 0.000 2.556 245 F HA 0.633 5.160 4.527 -0.000 0.000 0.327 245 F C 0.263 176.022 175.800 -0.067 0.000 1.059 245 F CA 0.661 58.642 58.000 -0.032 0.000 0.953 245 F CB 0.978 39.941 39.000 -0.063 0.000 1.227 245 F HN 0.863 nan 8.300 nan 0.000 0.478 246 D N -0.515 119.933 120.400 0.080 0.000 10.757 246 D HA -0.149 4.491 4.640 -0.000 0.000 0.352 246 D C -0.266 176.049 176.300 0.026 0.000 3.129 246 D CA 0.846 54.878 54.000 0.052 0.000 2.630 246 D CB -0.498 40.306 40.800 0.006 0.000 1.214 246 D HN 0.665 nan 8.370 nan 0.000 0.943 247 T N -3.155 111.440 114.554 0.068 0.000 3.533 247 T HA 0.391 4.740 4.350 -0.000 0.000 0.275 247 T C 0.497 175.268 174.700 0.119 0.000 1.000 247 T CA 0.093 62.230 62.100 0.062 0.000 1.015 247 T CB -0.057 68.835 68.868 0.040 0.000 1.153 247 T HN 0.570 nan 8.240 nan 0.000 0.504 248 T N 0.073 114.703 114.554 0.127 0.000 2.813 248 T HA 0.286 4.636 4.350 -0.000 0.000 0.297 248 T C -1.540 173.212 174.700 0.087 0.000 1.036 248 T CA -1.111 61.066 62.100 0.129 0.000 1.044 248 T CB 0.427 69.416 68.868 0.202 0.000 0.993 248 T HN -0.117 nan 8.240 nan 0.000 0.535 249 P HA -0.214 nan 4.420 nan 0.000 0.214 249 P C 1.449 178.749 177.300 -0.001 0.000 1.169 249 P CA 1.651 64.763 63.100 0.020 0.000 0.908 249 P CB -0.131 31.568 31.700 -0.002 0.000 0.791 250 D N -0.378 120.025 120.400 0.005 0.000 2.158 250 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 250 D C 1.908 178.236 176.300 0.046 0.000 0.995 250 D CA 1.450 55.441 54.000 -0.016 0.000 0.846 250 D CB -1.339 39.496 40.800 0.060 0.000 0.941 250 D HN 0.233 nan 8.370 nan 0.000 0.456 251 I N -0.390 120.254 120.570 0.123 0.000 2.133 251 I HA -0.226 3.944 4.170 -0.000 0.000 0.238 251 I C 2.372 178.558 176.117 0.115 0.000 1.074 251 I CA 0.523 61.924 61.300 0.168 0.000 1.342 251 I CB -0.258 37.811 38.000 0.115 0.000 1.053 251 I HN -0.024 nan 8.210 nan 0.000 0.404 252 L N 0.645 121.904 121.223 0.060 0.000 2.129 252 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 252 L C 2.498 179.378 176.870 0.016 0.000 1.087 252 L CA 1.734 56.599 54.840 0.041 0.000 0.757 252 L CB -0.969 41.124 42.059 0.057 0.000 0.896 252 L HN 0.296 nan 8.230 nan 0.000 0.434 253 Q N -1.801 117.972 119.800 -0.045 0.000 2.172 253 Q HA -0.194 4.146 4.340 -0.000 0.000 0.200 253 Q C 1.979 177.906 176.000 -0.121 0.000 0.964 253 Q CA 1.656 57.384 55.803 -0.125 0.000 0.855 253 Q CB -0.265 28.328 28.738 -0.241 0.000 0.918 253 Q HN 0.521 nan 8.270 nan 0.000 0.444 254 Y N -1.135 119.178 120.300 0.022 0.000 2.395 254 Y HA -0.014 4.535 4.550 -0.000 0.000 0.293 254 Y C 2.110 178.022 175.900 0.019 0.000 1.123 254 Y CA 0.670 58.783 58.100 0.022 0.000 1.227 254 Y CB -0.040 38.434 38.460 0.024 0.000 1.012 254 Y HN -0.039 nan 8.280 nan 0.000 0.552 255 V N 0.162 120.169 119.914 0.156 0.000 2.427 255 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 255 V C 2.354 178.488 176.094 0.066 0.000 1.051 255 V CA 1.937 64.290 62.300 0.089 0.000 1.048 255 V CB -0.474 31.375 31.823 0.044 0.000 0.666 255 V HN 0.283 nan 8.190 nan 0.000 0.456 256 K N 0.410 120.842 120.400 0.053 0.000 2.097 256 K HA -0.172 4.147 4.320 -0.000 0.000 0.205 256 K C 1.981 178.607 176.600 0.043 0.000 1.050 256 K CA 1.581 57.889 56.287 0.035 0.000 0.938 256 K CB -0.065 32.444 32.500 0.015 0.000 0.718 256 K HN 0.528 nan 8.250 nan 0.000 0.442 257 E N -0.967 119.270 120.200 0.062 0.000 2.427 257 E HA -0.028 4.322 4.350 -0.000 0.000 0.196 257 E C 0.745 177.396 176.600 0.085 0.000 1.028 257 E CA 0.500 56.945 56.400 0.076 0.000 0.864 257 E CB 0.193 29.963 29.700 0.116 0.000 0.813 257 E HN 0.645 nan 8.360 nan 0.000 0.514 258 G N 0.447 109.298 108.800 0.085 0.000 2.157 258 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.248 258 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.248 258 G C 1.025 175.972 174.900 0.078 0.000 0.979 258 G CA 0.391 45.533 45.100 0.070 0.000 0.650 258 G HN 0.222 nan 8.290 nan 0.000 0.529 259 V N 0.213 120.194 119.914 0.112 0.000 2.548 259 V HA 0.205 4.325 4.120 -0.000 0.000 0.249 259 V C 1.527 177.655 176.094 0.056 0.000 1.055 259 V CA 1.649 63.998 62.300 0.081 0.000 1.065 259 V CB -0.126 31.744 31.823 0.077 0.000 0.681 259 V HN 0.493 nan 8.190 nan 0.000 0.462 260 I N 0.303 120.922 120.570 0.082 0.000 2.355 260 I HA 0.246 4.416 4.170 -0.000 0.000 0.288 260 I C 0.686 176.836 176.117 0.056 0.000 0.999 260 I CA -0.361 60.980 61.300 0.067 0.000 1.163 260 I CB 1.875 39.923 38.000 0.080 0.000 1.316 260 I HN 0.041 nan 8.210 nan 0.000 0.454 261 Q N 4.410 124.239 119.800 0.048 0.000 2.245 261 Q HA 0.275 4.615 4.340 -0.000 0.000 0.201 261 Q C 0.164 176.173 176.000 0.015 0.000 0.955 261 Q CA 0.459 56.281 55.803 0.031 0.000 0.870 261 Q CB 0.373 29.128 28.738 0.029 0.000 0.945 261 Q HN 0.753 nan 8.270 nan 0.000 0.461 262 A N -0.993 121.838 122.820 0.019 0.000 2.555 262 A HA 0.628 4.948 4.320 -0.000 0.000 0.297 262 A C -0.787 176.788 177.584 -0.016 0.000 1.060 262 A CA -0.459 51.572 52.037 -0.011 0.000 0.710 262 A CB 1.548 20.539 19.000 -0.015 0.000 1.282 262 A HN -0.061 nan 8.150 nan 0.000 0.399 266 Q N 0.152 120.028 119.800 0.127 0.000 2.364 266 Q HA 0.650 4.989 4.340 -0.000 0.000 0.204 266 Q C -0.301 175.788 176.000 0.147 0.000 1.002 266 Q CA -1.087 54.816 55.803 0.166 0.000 1.012 266 Q CB 1.383 30.271 28.738 0.251 0.000 1.188 266 Q HN 0.317 nan 8.270 nan 0.000 0.522 267 R N 1.430 122.000 120.500 0.117 0.000 2.748 267 R HA 0.214 4.553 4.340 -0.000 0.000 0.283 267 R C -2.041 174.272 176.300 0.023 0.000 1.507 267 R CA -1.539 54.606 56.100 0.076 0.000 1.666 267 R CB 0.340 30.683 30.300 0.072 0.000 1.237 267 R HN 0.544 nan 8.270 nan 0.000 0.633 268 P HA -0.219 nan 4.420 nan 0.000 0.215 268 P C 0.819 178.024 177.300 -0.159 0.000 1.157 268 P CA 0.898 63.795 63.100 -0.337 0.000 0.874 268 P CB 0.104 31.255 31.700 -0.915 0.000 0.790 273 Y N 1.600 121.741 120.300 -0.265 0.000 2.200 273 Y HA 0.186 4.736 4.550 -0.000 0.000 0.290 273 Y C 2.565 178.399 175.900 -0.110 0.000 1.137 273 Y CA 1.653 59.606 58.100 -0.246 0.000 1.163 273 Y CB 0.051 38.309 38.460 -0.337 0.000 0.988 273 Y HN 0.142 nan 8.280 nan 0.000 0.518 274 L N -1.473 119.853 121.223 0.171 0.000 2.240 274 L HA -0.153 4.187 4.340 -0.000 0.000 0.211 274 L C 2.422 179.335 176.870 0.073 0.000 1.106 274 L CA 0.769 55.686 54.840 0.129 0.000 0.793 274 L CB -0.527 41.584 42.059 0.086 0.000 0.927 274 L HN 0.096 nan 8.230 nan 0.000 0.446 275 S N -0.122 115.609 115.700 0.052 0.000 2.356 275 S HA -0.143 4.326 4.470 -0.000 0.000 0.223 275 S C 2.072 176.698 174.600 0.043 0.000 1.032 275 S CA 1.221 59.455 58.200 0.057 0.000 1.005 275 S CB -0.131 63.115 63.200 0.076 0.000 0.867 275 S HN 0.148 nan 8.310 nan 0.000 0.449 276 V N 1.648 121.560 119.914 -0.004 0.000 2.295 276 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 276 V C 2.525 178.621 176.094 0.003 0.000 1.049 276 V CA 2.170 64.449 62.300 -0.035 0.000 1.024 276 V CB -1.431 30.301 31.823 -0.152 0.000 0.648 276 V HN 0.503 nan 8.190 nan 0.000 0.447 277 T N 0.107 114.654 114.554 -0.012 0.000 2.635 277 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 277 T C 1.955 176.731 174.700 0.127 0.000 1.040 277 T CA 1.888 64.023 62.100 0.058 0.000 1.156 277 T CB -0.375 68.551 68.868 0.097 0.000 0.863 277 T HN 0.260 nan 8.240 nan 0.000 0.430 278 V N 1.468 121.438 119.914 0.093 0.000 2.287 278 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 278 V C 2.519 178.660 176.094 0.078 0.000 1.053 278 V CA 1.620 63.968 62.300 0.079 0.000 1.027 278 V CB -0.697 31.168 31.823 0.070 0.000 0.646 278 V HN 0.437 nan 8.190 nan 0.000 0.447 279 L N -1.476 119.799 121.223 0.088 0.000 2.083 279 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 279 L C 2.469 179.388 176.870 0.082 0.000 1.083 279 L CA 1.904 56.792 54.840 0.080 0.000 0.752 279 L CB -0.737 41.367 42.059 0.075 0.000 0.899 279 L HN 0.421 nan 8.230 nan 0.000 0.433 280 Y N 0.988 121.277 120.300 -0.018 0.000 2.128 280 Y HA -0.174 4.375 4.550 -0.000 0.000 0.284 280 Y C 1.499 177.386 175.900 -0.021 0.000 1.154 280 Y CA 0.821 58.906 58.100 -0.026 0.000 1.149 280 Y CB -0.290 38.149 38.460 -0.035 0.000 0.976 280 Y HN -0.078 nan 8.280 nan 0.000 0.505 284 K N 1.810 122.024 120.400 -0.310 0.000 2.031 284 K HA 0.155 4.475 4.320 -0.000 0.000 0.205 284 K C 1.984 178.481 176.600 -0.171 0.000 1.049 284 K CA 1.195 57.309 56.287 -0.288 0.000 0.939 284 K CB 0.065 32.294 32.500 -0.451 0.000 0.717 284 K HN 0.493 nan 8.250 nan 0.000 0.438 285 I N -3.507 116.972 120.570 -0.151 0.000 4.057 285 I HA 0.332 4.502 4.170 -0.000 0.000 0.334 285 I C 0.412 176.470 176.117 -0.100 0.000 1.308 285 I CA -0.044 61.194 61.300 -0.103 0.000 1.125 285 I CB 0.601 38.554 38.000 -0.080 0.000 1.034 285 I HN 0.074 nan 8.210 nan 0.000 0.401 286 G N 1.000 109.730 108.800 -0.116 0.000 2.675 286 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.686 286 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.686 286 G C -0.015 174.787 174.900 -0.163 0.000 1.215 286 G CA -0.457 44.569 45.100 -0.122 0.000 0.777 286 G HN -0.047 nan 8.290 nan 0.000 0.638 287 V N 1.476 121.257 119.914 -0.222 0.000 2.282 287 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 287 V C 2.990 178.880 176.094 -0.339 0.000 1.057 287 V CA 2.821 64.898 62.300 -0.372 0.000 1.032 287 V CB -0.570 30.867 31.823 -0.643 0.000 0.645 287 V HN 0.770 nan 8.190 nan 0.000 0.447 288 Q N 0.124 119.772 119.800 -0.253 0.000 2.020 288 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 288 Q C 2.199 178.107 176.000 -0.154 0.000 0.982 288 Q CA 1.561 57.246 55.803 -0.196 0.000 0.838 288 Q CB -0.871 27.793 28.738 -0.123 0.000 0.899 288 Q HN 0.637 nan 8.270 nan 0.000 0.423 289 N N 0.063 118.692 118.700 -0.118 0.000 2.149 289 N HA -0.102 4.637 4.740 -0.000 0.000 0.188 289 N C 1.767 177.224 175.510 -0.088 0.000 1.019 289 N CA 1.546 54.546 53.050 -0.083 0.000 0.857 289 N CB -0.426 38.021 38.487 -0.067 0.000 0.997 289 N HN 0.260 nan 8.380 nan 0.000 0.426 290 T N 1.967 116.449 114.554 -0.121 0.000 2.777 290 T HA 0.018 4.368 4.350 -0.000 0.000 0.266 290 T C 1.310 175.931 174.700 -0.131 0.000 1.040 290 T CA 0.433 62.470 62.100 -0.106 0.000 1.141 290 T CB -0.052 68.746 68.868 -0.116 0.000 0.868 290 T HN 0.074 nan 8.240 nan 0.000 0.444 295 P HA 0.225 nan 4.420 nan 0.000 0.271 295 P C -1.488 175.854 177.300 0.070 0.000 1.216 295 P CA -0.222 62.935 63.100 0.095 0.000 0.771 295 P CB 0.387 32.132 31.700 0.075 0.000 0.864 296 K N 1.191 121.577 120.400 -0.023 0.000 2.208 296 K HA 0.754 5.074 4.320 -0.000 0.000 0.247 296 K C -0.542 175.982 176.600 -0.126 0.000 0.953 296 K CA -1.078 55.091 56.287 -0.197 0.000 0.837 296 K CB 1.794 34.101 32.500 -0.322 0.000 1.131 296 K HN 0.238 nan 8.250 nan 0.000 0.431 297 V N -2.231 117.590 119.914 -0.156 0.000 3.141 297 V HA 0.580 4.699 4.120 -0.000 0.000 0.312 297 V C -1.116 174.922 176.094 -0.093 0.000 1.157 297 V CA -1.193 61.058 62.300 -0.081 0.000 1.041 297 V CB 1.885 33.691 31.823 -0.030 0.000 1.071 297 V HN 0.792 nan 8.190 nan 0.000 0.441 298 K N 1.180 121.546 120.400 -0.057 0.000 2.394 298 K HA 0.742 5.062 4.320 -0.000 0.000 0.260 298 K C -1.678 174.901 176.600 -0.036 0.000 0.967 298 K CA -0.548 55.709 56.287 -0.049 0.000 0.855 298 K CB 2.079 34.555 32.500 -0.040 0.000 1.101 298 K HN 0.636 nan 8.250 nan 0.000 0.433 299 V N 3.696 123.592 119.914 -0.031 0.000 2.378 299 V HA 0.112 4.232 4.120 -0.000 0.000 0.288 299 V C -0.393 175.690 176.094 -0.018 0.000 1.016 299 V CA -0.728 61.558 62.300 -0.024 0.000 0.840 299 V CB 1.339 33.152 31.823 -0.016 0.000 0.994 299 V HN 0.867 nan 8.190 nan 0.000 0.431 300 D N 4.051 124.438 120.400 -0.020 0.000 2.772 300 D HA -0.189 4.451 4.640 -0.000 0.000 0.233 300 D C 1.320 177.613 176.300 -0.011 0.000 1.143 300 D CA 1.702 55.693 54.000 -0.015 0.000 0.700 300 D CB -1.276 39.518 40.800 -0.010 0.000 1.076 300 D HN 1.451 nan 8.370 nan 0.000 0.430 301 G N -1.246 107.545 108.800 -0.015 0.000 2.162 301 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.260 301 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.260 301 G C 0.322 175.216 174.900 -0.010 0.000 0.976 301 G CA 0.878 45.971 45.100 -0.012 0.000 0.655 301 G HN 0.596 nan 8.290 nan 0.000 0.533 302 K N 0.063 120.456 120.400 -0.012 0.000 2.267 302 K HA 0.705 5.025 4.320 -0.000 0.000 0.246 302 K C 0.235 176.817 176.600 -0.029 0.000 0.954 302 K CA -0.734 55.548 56.287 -0.008 0.000 0.824 302 K CB 1.941 34.446 32.500 0.007 0.000 1.167 302 K HN 0.244 nan 8.250 nan 0.000 0.431 303 V N 3.437 123.328 119.914 -0.039 0.000 2.530 303 V HA 0.260 4.380 4.120 -0.000 0.000 0.282 303 V C 0.086 176.091 176.094 -0.148 0.000 1.048 303 V CA -0.252 61.976 62.300 -0.120 0.000 0.997 303 V CB 1.020 32.768 31.823 -0.124 0.000 0.987 303 V HN 0.756 nan 8.190 nan 0.000 0.477 304 D N 2.105 122.352 120.400 -0.255 0.000 2.533 304 D HA 0.499 5.139 4.640 -0.000 0.000 0.247 304 D C -1.617 174.413 176.300 -0.451 0.000 1.056 304 D CA -0.498 53.407 54.000 -0.160 0.000 1.054 304 D CB 2.076 42.871 40.800 -0.008 0.000 1.400 304 D HN 0.374 nan 8.370 nan 0.000 0.533 305 Y N -0.275 120.089 120.300 0.108 0.000 2.338 305 Y HA 0.542 5.092 4.550 -0.000 0.000 0.333 305 Y C -0.420 175.560 175.900 0.132 0.000 0.968 305 Y CA -0.781 57.383 58.100 0.106 0.000 1.123 305 Y CB 2.140 40.661 38.460 0.102 0.000 1.165 305 Y HN -0.055 nan 8.280 nan 0.000 0.452 306 V N 5.347 125.382 119.914 0.202 0.000 2.623 306 V HA 0.417 4.537 4.120 -0.000 0.000 0.304 306 V C -0.525 175.641 176.094 0.119 0.000 1.054 306 V CA -0.897 61.516 62.300 0.187 0.000 0.882 306 V CB 2.120 34.069 31.823 0.210 0.000 1.002 306 V HN 0.629 nan 8.190 nan 0.000 0.424 307 I N 3.532 124.137 120.570 0.057 0.000 2.328 307 I HA 0.324 4.494 4.170 -0.000 0.000 0.287 307 I C -0.457 175.658 176.117 -0.004 0.000 1.012 307 I CA -0.230 61.088 61.300 0.030 0.000 1.195 307 I CB 1.434 39.443 38.000 0.014 0.000 1.350 307 I HN 0.632 nan 8.210 nan 0.000 0.464 308 D N 4.602 125.026 120.400 0.041 0.000 2.347 308 D HA 0.084 4.724 4.640 -0.000 0.000 0.235 308 D C 1.205 177.533 176.300 0.046 0.000 1.149 308 D CA -0.320 53.715 54.000 0.058 0.000 0.850 308 D CB 1.164 42.019 40.800 0.091 0.000 1.061 308 D HN 0.593 nan 8.370 nan 0.000 0.487 309 T N 1.124 115.701 114.554 0.038 0.000 3.148 309 T HA 0.363 4.713 4.350 -0.000 0.000 0.253 309 T C 1.142 175.880 174.700 0.064 0.000 1.134 309 T CA -0.040 62.086 62.100 0.043 0.000 1.051 309 T CB -0.692 68.197 68.868 0.035 0.000 0.959 309 T HN 0.705 nan 8.240 nan 0.000 0.525 310 G N 0.929 109.775 108.800 0.078 0.000 2.785 310 G HA2 0.035 3.994 3.960 -0.000 0.000 0.685 310 G HA3 0.035 3.994 3.960 -0.000 0.000 0.685 310 G C -0.453 174.499 174.900 0.087 0.000 1.480 310 G CA -0.492 44.655 45.100 0.079 0.000 0.915 310 G HN 1.489 nan 8.290 nan 0.000 0.576 311 V N -2.214 117.744 119.914 0.073 0.000 2.823 311 V HA 0.885 5.005 4.120 -0.000 0.000 0.312 311 V C -0.761 175.354 176.094 0.035 0.000 1.072 311 V CA -1.077 61.254 62.300 0.052 0.000 0.937 311 V CB 2.451 34.291 31.823 0.028 0.000 1.013 311 V HN 0.788 nan 8.190 nan 0.000 0.430 312 D N 2.817 123.228 120.400 0.018 0.000 2.440 312 D HA 0.397 5.037 4.640 -0.000 0.000 0.239 312 D C -0.455 175.785 176.300 -0.101 0.000 1.084 312 D CA -0.190 53.818 54.000 0.014 0.000 0.843 312 D CB 2.170 43.053 40.800 0.138 0.000 1.097 312 D HN 0.495 nan 8.370 nan 0.000 0.531 313 V N 2.849 122.714 119.914 -0.082 0.000 2.397 313 V HA 0.090 4.210 4.120 -0.000 0.000 0.262 313 V C 0.452 176.460 176.094 -0.143 0.000 1.047 313 V CA -0.343 61.887 62.300 -0.117 0.000 1.003 313 V CB 0.930 32.709 31.823 -0.073 0.000 1.037 313 V HN 0.248 nan 8.190 nan 0.000 0.480 314 V N 5.357 125.141 119.914 -0.216 0.000 2.435 314 V HA 0.696 4.816 4.120 -0.000 0.000 0.290 314 V C 0.398 176.413 176.094 -0.131 0.000 1.030 314 V CA -0.245 61.913 62.300 -0.237 0.000 0.881 314 V CB 1.825 33.369 31.823 -0.464 0.000 0.983 314 V HN 0.997 nan 8.190 nan 0.000 0.445 315 T N 2.142 116.649 114.554 -0.077 0.000 2.864 315 T HA 0.529 4.879 4.350 -0.000 0.000 0.289 315 T C -2.441 172.250 174.700 -0.015 0.000 1.082 315 T CA -2.064 60.014 62.100 -0.036 0.000 1.009 315 T CB 2.266 71.120 68.868 -0.023 0.000 1.234 315 T HN 0.288 nan 8.240 nan 0.000 0.526 316 P HA 0.035 nan 4.420 nan 0.000 0.220 316 P C 1.209 178.518 177.300 0.014 0.000 1.148 316 P CA 0.838 63.946 63.100 0.014 0.000 0.803 316 P CB 0.120 31.832 31.700 0.021 0.000 0.782 317 E N -0.368 119.837 120.200 0.009 0.000 2.152 317 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 317 E C 0.927 177.537 176.600 0.016 0.000 0.983 317 E CA 1.172 57.578 56.400 0.011 0.000 0.818 317 E CB -0.451 29.253 29.700 0.006 0.000 0.758 317 E HN 0.454 nan 8.360 nan 0.000 0.467 318 N N 0.436 119.145 118.700 0.016 0.000 2.214 318 N HA -0.027 4.713 4.740 -0.000 0.000 0.214 318 N C 1.416 176.963 175.510 0.061 0.000 1.132 318 N CA -0.095 52.974 53.050 0.032 0.000 0.856 318 N CB 0.070 38.573 38.487 0.027 0.000 1.020 318 N HN 0.000 nan 8.380 nan 0.000 0.509 319 L N 0.925 122.179 121.223 0.051 0.000 1.990 319 L HA -0.171 4.169 4.340 -0.000 0.000 0.213 319 L C 1.217 178.161 176.870 0.123 0.000 1.072 319 L CA 2.046 56.938 54.840 0.086 0.000 0.755 319 L CB -0.781 41.311 42.059 0.056 0.000 0.889 319 L HN 0.123 nan 8.230 nan 0.000 0.432 320 D N -0.430 120.013 120.400 0.072 0.000 2.149 320 D HA -0.212 4.428 4.640 -0.000 0.000 0.198 320 D C 2.058 178.386 176.300 0.047 0.000 0.990 320 D CA 1.597 55.627 54.000 0.050 0.000 0.839 320 D CB 0.010 40.827 40.800 0.028 0.000 0.948 320 D HN 0.605 nan 8.370 nan 0.000 0.460 321 E N -0.594 119.642 120.200 0.061 0.000 2.152 321 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 321 E C 1.872 178.511 176.600 0.064 0.000 0.983 321 E CA 0.303 56.732 56.400 0.048 0.000 0.818 321 E CB -0.054 29.677 29.700 0.051 0.000 0.758 321 E HN 0.325 nan 8.360 nan 0.000 0.467 322 Y N 1.040 121.332 120.300 -0.014 0.000 2.200 322 Y HA -0.183 4.367 4.550 -0.000 0.000 0.290 322 Y C 1.811 177.698 175.900 -0.022 0.000 1.137 322 Y CA 1.003 59.093 58.100 -0.017 0.000 1.163 322 Y CB 0.005 38.457 38.460 -0.012 0.000 0.988 322 Y HN -0.013 nan 8.280 nan 0.000 0.518 323 L N 0.562 121.741 121.223 -0.074 0.000 2.201 323 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 323 L C 2.208 178.981 176.870 -0.161 0.000 1.105 323 L CA 1.589 56.339 54.840 -0.151 0.000 0.775 323 L CB -1.416 40.623 42.059 -0.034 0.000 0.913 323 L HN 0.225 nan 8.230 nan 0.000 0.440 324 K N 0.877 121.211 120.400 -0.109 0.000 2.021 324 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 324 K C 1.272 177.798 176.600 -0.124 0.000 1.047 324 K CA 0.887 57.119 56.287 -0.091 0.000 0.943 324 K CB -0.079 32.392 32.500 -0.049 0.000 0.725 324 K HN 0.110 nan 8.250 nan 0.000 0.439 328 E N 1.375 121.501 120.200 -0.123 0.000 2.152 328 E HA 0.070 4.419 4.350 -0.000 0.000 0.192 328 E C 1.816 178.356 176.600 -0.101 0.000 0.983 328 E CA 0.926 57.267 56.400 -0.097 0.000 0.818 328 E CB 0.181 29.831 29.700 -0.083 0.000 0.758 328 E HN 0.318 nan 8.360 nan 0.000 0.467 329 L N -1.142 120.007 121.223 -0.124 0.000 2.554 329 L HA 0.106 4.446 4.340 -0.000 0.000 0.226 329 L C 1.445 178.225 176.870 -0.150 0.000 1.137 329 L CA 0.634 55.400 54.840 -0.124 0.000 0.863 329 L CB 0.332 42.315 42.059 -0.127 0.000 0.985 329 L HN 0.420 nan 8.230 nan 0.000 0.451 330 G N 0.925 109.627 108.800 -0.165 0.000 2.201 330 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.212 330 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.212 330 G C 0.458 175.198 174.900 -0.267 0.000 0.994 330 G CA 0.031 45.021 45.100 -0.184 0.000 0.644 330 G HN 0.351 nan 8.290 nan 0.000 0.508 331 I N -0.030 120.359 120.570 -0.302 0.000 2.778 331 I HA 0.443 4.612 4.170 -0.000 0.000 0.285 331 I C -1.670 174.295 176.117 -0.254 0.000 1.236 331 I CA -2.286 58.793 61.300 -0.368 0.000 1.089 331 I CB 0.776 38.483 38.000 -0.488 0.000 1.601 331 I HN -0.066 nan 8.210 nan 0.000 0.573 332 P HA 0.330 nan 4.420 nan 0.000 0.270 332 P C 0.564 177.786 177.300 -0.129 0.000 1.223 332 P CA 0.225 63.232 63.100 -0.155 0.000 0.785 332 P CB 1.452 33.080 31.700 -0.120 0.000 0.923 333 I N 0.000 120.502 120.570 -0.113 0.000 2.984 333 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 333 I CA 0.000 61.257 61.300 -0.072 0.000 1.566 333 I CB 0.000 37.969 38.000 -0.052 0.000 1.214 333 I HN 0.000 nan 8.210 nan 0.000 0.494