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 3khm_1_A DATA FIRST_RESID 24 DATA SEQUENCE KTSGKGKLPP VYPVTVPFLG HIVQFGKNPL EFMQRCKRDL KSGVFTISIG DATA SEQUENCE GQRVTIVGDP HEHSRFFSPR NEILSPREVY TIMTPVFGEG VAYAAPYPRM DATA SEQUENCE REQLNFLAEE LTIAKFQNFV PAIQHEVRKF MAENWKEDEG VINLLEDCGA DATA SEQUENCE MIINTACQCL FGEDLRKRLN ARHFAQLLSK MESSLIPAXX XXXXLLRLPL DATA SEQUENCE PQSARCREAR AELQKILGEI IVAREKXXXX XXXXXSDLLG GLLKAVYRDG DATA SEQUENCE TRMSLHEVCG MIVAAMFAGQ HTSTITTSWS MLHLMHPKNK KWLDKLHKEI DATA SEQUENCE DEFPAQLNYD NVMDEMPFAE RCVRESIRRD PPLLMVMRMV KAEVKVGSYV DATA SEQUENCE VPKGDIIACS PLLSHHDEEA FPNPRLWDPE RDEKVDGAFI GFGAGVHKCI DATA SEQUENCE GQKFALLQVK TILATAFREY DFQLLRDEVP DPDYHTMVVG PTLNQCLVKY DATA SEQUENCE TRKKKL 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 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.600 176.600 -0.000 0.000 0.988 24 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 24 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 25 T N 0.090 114.644 114.554 0.000 0.000 3.479 25 T HA 0.269 4.627 4.350 0.014 0.000 0.197 25 T C 0.077 174.777 174.700 0.001 0.000 0.912 25 T CA 0.497 62.597 62.100 0.001 0.000 1.281 25 T CB 0.484 69.353 68.868 0.002 0.000 1.588 25 T HN 0.545 nan 8.240 nan 0.000 0.389 26 S N -0.777 114.923 115.700 0.000 0.000 2.567 26 S HA 0.623 5.102 4.470 0.014 0.000 0.270 26 S C -0.151 174.448 174.600 -0.001 0.000 1.152 26 S CA -0.129 58.071 58.200 0.000 0.000 0.835 26 S CB 1.399 64.599 63.200 0.000 0.000 1.115 26 S HN 0.646 nan 8.310 nan 0.000 0.459 27 G N 0.179 108.979 108.800 -0.001 0.000 3.528 27 G HA2 0.244 4.213 3.960 0.014 0.000 0.266 27 G HA3 0.244 4.213 3.960 0.014 0.000 0.266 27 G C -0.097 174.803 174.900 -0.000 0.000 1.004 27 G CA -0.517 44.583 45.100 -0.000 0.000 0.853 27 G HN 0.609 nan 8.290 nan 0.000 0.501 28 K N 1.844 122.243 120.400 -0.002 0.000 2.751 28 K HA 0.280 4.608 4.320 0.014 0.000 0.252 28 K C 0.451 177.049 176.600 -0.003 0.000 1.277 28 K CA -0.325 55.959 56.287 -0.004 0.000 1.226 28 K CB 0.595 33.091 32.500 -0.008 0.000 1.658 28 K HN 0.157 nan 8.250 nan 0.000 0.303 29 G N 1.871 110.673 108.800 0.003 0.000 2.356 29 G HA2 0.079 4.048 3.960 0.014 0.000 0.312 29 G HA3 0.079 4.048 3.960 0.014 0.000 0.312 29 G C -0.350 174.559 174.900 0.014 0.000 1.096 29 G CA -0.420 44.685 45.100 0.009 0.000 0.950 29 G HN 0.264 nan 8.290 nan 0.000 0.428 30 K N 1.918 122.325 120.400 0.012 0.000 2.149 30 K HA 0.449 4.777 4.320 0.014 0.000 0.245 30 K C -0.712 175.929 176.600 0.068 0.000 1.024 30 K CA -0.606 55.690 56.287 0.016 0.000 0.899 30 K CB 0.656 33.136 32.500 -0.034 0.000 1.038 30 K HN 0.306 nan 8.250 nan 0.000 0.496 31 L N 4.048 125.333 121.223 0.104 0.000 2.436 31 L HA 0.480 4.829 4.340 0.014 0.000 0.268 31 L C -2.510 174.524 176.870 0.274 0.000 0.974 31 L CA -2.148 52.781 54.840 0.148 0.000 0.826 31 L CB 1.810 43.922 42.059 0.090 0.000 1.291 31 L HN 0.678 nan 8.230 nan 0.000 0.406 32 P HA 0.255 nan 4.420 nan 0.000 0.271 32 P C -2.666 174.713 177.300 0.132 0.000 1.218 32 P CA -1.314 61.905 63.100 0.199 0.000 0.780 32 P CB -0.372 31.207 31.700 -0.200 0.000 0.901 33 P HA -0.030 nan 4.420 nan 0.000 0.263 33 P C -0.428 176.946 177.300 0.124 0.000 1.175 33 P CA 0.503 63.679 63.100 0.127 0.000 0.761 33 P CB 0.173 31.942 31.700 0.115 0.000 0.794 34 V N 4.684 124.667 119.914 0.114 0.000 2.427 34 V HA 0.182 4.310 4.120 0.014 0.000 0.286 34 V C -0.170 176.013 176.094 0.147 0.000 1.034 34 V CA -0.630 61.754 62.300 0.138 0.000 0.893 34 V CB 0.800 32.689 31.823 0.109 0.000 0.982 34 V HN 0.390 nan 8.190 nan 0.000 0.452 35 Y N 7.684 128.015 120.300 0.051 0.000 2.402 35 Y HA 0.352 4.907 4.550 0.008 0.000 0.333 35 Y C -1.733 174.223 175.900 0.094 0.000 1.076 35 Y CA -2.240 55.862 58.100 0.003 0.000 1.299 35 Y CB 0.998 39.391 38.460 -0.111 0.000 1.197 35 Y HN 0.475 nan 8.280 nan 0.000 0.517 36 P HA 0.057 nan 4.420 nan 0.000 0.271 36 P C -0.960 176.369 177.300 0.048 0.000 1.226 36 P CA 0.014 63.035 63.100 -0.132 0.000 0.765 36 P CB 0.858 32.419 31.700 -0.231 0.000 0.835 37 V N 0.998 121.027 119.914 0.192 0.000 2.439 37 V HA 0.281 4.409 4.120 0.014 0.000 0.282 37 V C 1.170 177.324 176.094 0.099 0.000 1.039 37 V CA -0.155 62.300 62.300 0.259 0.000 0.913 37 V CB 0.734 32.553 31.823 -0.007 0.000 0.983 37 V HN 0.488 nan 8.190 nan 0.000 0.460 38 T N 3.684 118.304 114.554 0.110 0.000 2.821 38 T HA 0.007 4.366 4.350 0.014 0.000 0.267 38 T C 0.764 175.485 174.700 0.034 0.000 1.046 38 T CA 1.724 63.860 62.100 0.061 0.000 1.139 38 T CB -0.176 68.735 68.868 0.072 0.000 0.871 38 T HN 1.158 nan 8.240 nan 0.000 0.454 39 V N -0.307 119.616 119.914 0.016 0.000 2.376 39 V HA 0.428 4.557 4.120 0.014 0.000 0.287 39 V C -2.372 173.716 176.094 -0.010 0.000 1.015 39 V CA -2.318 59.990 62.300 0.014 0.000 0.834 39 V CB 1.717 33.554 31.823 0.023 0.000 1.001 39 V HN -0.073 nan 8.190 nan 0.000 0.428 40 P HA -0.077 nan 4.420 nan 0.000 0.215 40 P C 1.397 178.700 177.300 0.004 0.000 1.153 40 P CA 1.347 64.448 63.100 0.003 0.000 0.853 40 P CB 0.121 31.847 31.700 0.042 0.000 0.788 41 F N -0.400 119.517 119.950 -0.055 0.000 2.206 41 F HA -0.092 4.430 4.527 -0.009 0.000 0.298 41 F C 2.125 177.888 175.800 -0.061 0.000 1.090 41 F CA 0.910 58.881 58.000 -0.049 0.000 1.323 41 F CB -0.588 38.392 39.000 -0.034 0.000 1.028 41 F HN -0.210 nan 8.300 nan 0.000 0.492 42 L N -0.064 121.241 121.223 0.136 0.000 2.093 42 L HA 0.105 4.454 4.340 0.014 0.000 0.208 42 L C 1.336 178.168 176.870 -0.063 0.000 1.085 42 L CA 1.898 56.766 54.840 0.046 0.000 0.755 42 L CB -1.583 40.491 42.059 0.025 0.000 0.904 42 L HN 0.401 nan 8.230 nan 0.000 0.435 43 G N -0.791 107.910 108.800 -0.165 0.000 2.642 43 G HA2 -0.299 3.669 3.960 0.014 0.000 0.231 43 G HA3 -0.299 3.669 3.960 0.014 0.000 0.231 43 G C 0.273 174.945 174.900 -0.380 0.000 1.338 43 G CA 0.182 45.111 45.100 -0.286 0.000 0.883 43 G HN 0.512 nan 8.290 nan 0.000 0.570 44 H N -0.025 119.013 119.070 -0.054 0.000 2.652 44 H HA 0.222 4.792 4.556 0.023 0.000 0.274 44 H C 2.601 177.835 175.328 -0.158 0.000 1.021 44 H CA 0.208 56.176 56.048 -0.133 0.000 1.187 44 H CB 0.144 29.789 29.762 -0.195 0.000 1.505 44 H HN 0.363 nan 8.280 nan 0.000 0.530 45 I N 0.844 121.412 120.570 -0.003 0.000 2.236 45 I HA -0.271 3.907 4.170 0.014 0.000 0.249 45 I C 2.529 178.669 176.117 0.039 0.000 1.102 45 I CA 1.064 62.387 61.300 0.038 0.000 1.365 45 I CB -0.768 37.244 38.000 0.019 0.000 1.051 45 I HN 0.137 nan 8.210 nan 0.000 0.420 46 V N 0.483 120.402 119.914 0.008 0.000 2.343 46 V HA -0.299 3.829 4.120 0.014 0.000 0.247 46 V C 2.389 178.472 176.094 -0.019 0.000 1.051 46 V CA 1.930 64.233 62.300 0.005 0.000 1.036 46 V CB -0.205 31.622 31.823 0.006 0.000 0.654 46 V HN 0.484 nan 8.190 nan 0.000 0.451 47 Q N -1.271 118.487 119.800 -0.070 0.000 2.062 47 Q HA -0.095 4.254 4.340 0.014 0.000 0.196 47 Q C 2.087 177.975 176.000 -0.186 0.000 0.967 47 Q CA 1.714 57.429 55.803 -0.146 0.000 0.832 47 Q CB -0.227 28.361 28.738 -0.249 0.000 0.899 47 Q HN 0.714 nan 8.270 nan 0.000 0.442 48 F N 0.903 120.620 119.950 -0.388 0.000 2.307 48 F HA -0.132 4.399 4.527 0.007 0.000 0.301 48 F C 1.784 177.512 175.800 -0.120 0.000 1.076 48 F CA 1.531 59.358 58.000 -0.288 0.000 1.383 48 F CB -0.237 38.635 39.000 -0.214 0.000 1.055 48 F HN 0.021 nan 8.300 nan 0.000 0.526 49 G N -0.095 108.688 108.800 -0.028 0.000 2.408 49 G HA2 -0.136 3.833 3.960 0.014 0.000 0.213 49 G HA3 -0.136 3.833 3.960 0.014 0.000 0.213 49 G C 1.757 176.626 174.900 -0.051 0.000 1.177 49 G CA 0.194 45.278 45.100 -0.027 0.000 0.802 49 G HN 0.122 nan 8.290 nan 0.000 0.533 50 K N 0.376 120.750 120.400 -0.044 0.000 2.032 50 K HA -0.094 4.234 4.320 0.014 0.000 0.209 50 K C 0.456 177.024 176.600 -0.053 0.000 1.048 50 K CA 0.960 57.240 56.287 -0.013 0.000 0.927 50 K CB -0.175 32.319 32.500 -0.010 0.000 0.712 50 K HN 0.397 nan 8.250 nan 0.000 0.441 51 N N -0.641 117.951 118.700 -0.181 0.000 2.793 51 N HA 0.081 4.829 4.740 0.014 0.000 0.251 51 N C -2.463 172.797 175.510 -0.417 0.000 1.308 51 N CA -1.267 51.569 53.050 -0.357 0.000 0.781 51 N CB 1.362 39.739 38.487 -0.183 0.000 1.439 51 N HN -0.221 nan 8.380 nan 0.000 0.562 52 P HA -0.118 nan 4.420 nan 0.000 0.217 52 P C 1.652 178.757 177.300 -0.325 0.000 1.151 52 P CA 0.310 63.059 63.100 -0.584 0.000 0.828 52 P CB 0.734 31.855 31.700 -0.965 0.000 0.788 53 L N 1.142 122.085 121.223 -0.467 0.000 1.955 53 L HA -0.163 4.185 4.340 0.014 0.000 0.213 53 L C 2.569 179.319 176.870 -0.200 0.000 1.072 53 L CA 2.121 56.770 54.840 -0.317 0.000 0.755 53 L CB -1.771 40.070 42.059 -0.364 0.000 0.888 53 L HN -0.066 nan 8.230 nan 0.000 0.432 54 E N -1.503 118.595 120.200 -0.171 0.000 2.097 54 E HA -0.307 4.051 4.350 0.014 0.000 0.196 54 E C 2.181 178.741 176.600 -0.066 0.000 1.000 54 E CA 1.674 58.017 56.400 -0.095 0.000 0.804 54 E CB -0.389 29.277 29.700 -0.056 0.000 0.740 54 E HN 0.513 nan 8.360 nan 0.000 0.454 55 F N 0.989 120.828 119.950 -0.185 0.000 2.051 55 F HA -0.183 4.362 4.527 0.030 0.000 0.296 55 F C 2.173 177.830 175.800 -0.239 0.000 1.122 55 F CA 1.836 59.723 58.000 -0.188 0.000 1.201 55 F CB -0.419 38.507 39.000 -0.123 0.000 0.978 55 F HN 0.001 nan 8.300 nan 0.000 0.472 56 M N -0.204 119.193 119.600 -0.339 0.000 2.108 56 M HA -0.239 4.249 4.480 0.014 0.000 0.261 56 M C 2.258 178.342 176.300 -0.360 0.000 1.066 56 M CA 2.048 57.143 55.300 -0.341 0.000 1.107 56 M CB -0.655 31.980 32.600 0.059 0.000 1.356 56 M HN 0.267 nan 8.290 nan 0.000 0.406 57 Q N 0.627 120.287 119.800 -0.232 0.000 2.226 57 Q HA -0.147 4.201 4.340 0.014 0.000 0.204 57 Q C 1.907 177.762 176.000 -0.242 0.000 0.975 57 Q CA 1.644 57.339 55.803 -0.180 0.000 0.866 57 Q CB -0.164 28.505 28.738 -0.116 0.000 0.915 57 Q HN 0.367 nan 8.270 nan 0.000 0.440 58 R N -1.212 119.097 120.500 -0.319 0.000 2.062 58 R HA -0.063 4.285 4.340 0.014 0.000 0.226 58 R C 2.160 178.197 176.300 -0.438 0.000 1.125 58 R CA 1.376 57.300 56.100 -0.294 0.000 0.966 58 R CB -0.481 29.688 30.300 -0.219 0.000 0.861 58 R HN 0.422 nan 8.270 nan 0.000 0.433 59 C N 1.143 119.929 119.300 -0.858 0.000 2.393 59 C HA -0.120 4.349 4.460 0.014 0.000 0.276 59 C C 2.630 177.114 174.990 -0.845 0.000 1.215 59 C CA 1.103 59.462 59.018 -1.099 0.000 1.743 59 C CB -0.875 25.747 27.740 -1.863 0.000 2.044 59 C HN 0.556 nan 8.230 nan 0.000 0.464 60 K N 0.816 120.709 120.400 -0.845 0.000 2.063 60 K HA -0.215 4.113 4.320 0.014 0.000 0.208 60 K C 2.408 178.875 176.600 -0.221 0.000 1.048 60 K CA 1.520 57.546 56.287 -0.436 0.000 0.928 60 K CB -0.288 32.106 32.500 -0.176 0.000 0.713 60 K HN 0.459 nan 8.250 nan 0.000 0.442 61 R N 0.288 120.670 120.500 -0.196 0.000 2.066 61 R HA -0.120 4.229 4.340 0.014 0.000 0.232 61 R C 1.535 177.788 176.300 -0.079 0.000 1.131 61 R CA 2.013 58.052 56.100 -0.103 0.000 0.955 61 R CB -0.096 30.154 30.300 -0.083 0.000 0.851 61 R HN 0.219 nan 8.270 nan 0.000 0.432 62 D N 0.156 120.505 120.400 -0.086 0.000 2.183 62 D HA -0.084 4.565 4.640 0.014 0.000 0.203 62 D C 1.211 177.495 176.300 -0.027 0.000 0.969 62 D CA 0.807 54.789 54.000 -0.030 0.000 0.842 62 D CB 0.166 40.984 40.800 0.030 0.000 0.957 62 D HN 0.159 nan 8.370 nan 0.000 0.484 63 L N 0.119 121.306 121.223 -0.059 0.000 2.611 63 L HA 0.107 4.455 4.340 0.014 0.000 0.229 63 L C 0.436 177.303 176.870 -0.005 0.000 1.137 63 L CA 0.105 54.928 54.840 -0.028 0.000 0.901 63 L CB -0.344 41.686 42.059 -0.049 0.000 1.098 63 L HN -0.205 nan 8.230 nan 0.000 0.456 64 K N -0.379 120.012 120.400 -0.015 0.000 3.003 64 K HA -0.221 4.108 4.320 0.014 0.000 0.257 64 K C 0.049 176.671 176.600 0.036 0.000 0.958 64 K CA 0.872 57.165 56.287 0.010 0.000 0.707 64 K CB -1.485 31.028 32.500 0.022 0.000 1.279 64 K HN 0.282 nan 8.250 nan 0.000 0.479 65 S N -2.171 113.540 115.700 0.020 0.000 2.603 65 S HA 0.580 5.058 4.470 0.014 0.000 0.274 65 S C 1.113 175.744 174.600 0.051 0.000 1.168 65 S CA -0.291 57.932 58.200 0.040 0.000 0.963 65 S CB 1.542 64.759 63.200 0.029 0.000 1.078 65 S HN 0.274 nan 8.310 nan 0.000 0.477 66 G N 2.326 111.157 108.800 0.052 0.000 2.484 66 G HA2 0.103 4.071 3.960 0.014 0.000 0.218 66 G HA3 0.103 4.071 3.960 0.014 0.000 0.218 66 G C 0.170 175.121 174.900 0.085 0.000 1.130 66 G CA 0.675 45.828 45.100 0.088 0.000 0.784 66 G HN 0.676 nan 8.290 nan 0.000 0.543 67 V N 1.688 121.565 119.914 -0.063 0.000 2.350 67 V HA 0.628 4.756 4.120 0.014 0.000 0.276 67 V C -0.602 175.363 176.094 -0.215 0.000 1.028 67 V CA -0.715 61.444 62.300 -0.235 0.000 0.860 67 V CB 0.268 31.883 31.823 -0.347 0.000 0.990 67 V HN 0.322 nan 8.190 nan 0.000 0.453 68 F N 1.742 121.546 119.950 -0.244 0.000 2.662 68 F HA 0.817 5.351 4.527 0.011 0.000 0.312 68 F C -0.470 175.253 175.800 -0.129 0.000 1.113 68 F CA -0.951 56.933 58.000 -0.192 0.000 0.951 68 F CB 2.148 41.052 39.000 -0.159 0.000 1.344 68 F HN 0.289 nan 8.300 nan 0.000 0.462 69 T N 2.958 117.566 114.554 0.090 0.000 2.809 69 T HA 0.705 5.064 4.350 0.014 0.000 0.284 69 T C -0.767 174.027 174.700 0.156 0.000 0.992 69 T CA -0.524 61.592 62.100 0.028 0.000 0.957 69 T CB 0.424 69.301 68.868 0.014 0.000 0.942 69 T HN 0.880 nan 8.240 nan 0.000 0.439 70 I N 1.727 122.376 120.570 0.131 0.000 2.863 70 I HA 0.817 4.995 4.170 0.014 0.000 0.311 70 I C -0.217 175.996 176.117 0.161 0.000 1.026 70 I CA -0.970 60.457 61.300 0.212 0.000 1.077 70 I CB 2.268 40.413 38.000 0.241 0.000 1.262 70 I HN 0.537 nan 8.210 nan 0.000 0.461 71 S N 3.868 119.724 115.700 0.260 0.000 2.474 71 S HA 0.533 5.011 4.470 0.014 0.000 0.321 71 S C -0.370 174.273 174.600 0.071 0.000 1.080 71 S CA -0.510 57.759 58.200 0.115 0.000 1.106 71 S CB 0.408 63.649 63.200 0.068 0.000 0.984 71 S HN 0.479 nan 8.310 nan 0.000 0.464 72 I N 4.139 124.691 120.570 -0.030 0.000 2.938 72 I HA 0.250 4.429 4.170 0.014 0.000 0.285 72 I C 1.494 177.550 176.117 -0.102 0.000 1.182 72 I CA 0.525 61.773 61.300 -0.087 0.000 1.388 72 I CB 0.268 38.202 38.000 -0.111 0.000 1.390 72 I HN 0.785 nan 8.210 nan 0.000 0.600 73 G N 4.158 112.881 108.800 -0.129 0.000 2.109 73 G HA2 0.312 4.280 3.960 0.014 0.000 0.249 73 G HA3 0.312 4.280 3.960 0.014 0.000 0.249 73 G C 0.893 175.687 174.900 -0.176 0.000 1.126 73 G CA 0.121 45.117 45.100 -0.174 0.000 0.923 73 G HN 1.447 nan 8.290 nan 0.000 0.439 74 G N 0.711 109.405 108.800 -0.177 0.000 2.341 74 G HA2 -0.103 3.865 3.960 0.014 0.000 0.292 74 G HA3 -0.103 3.865 3.960 0.014 0.000 0.292 74 G C 0.170 175.008 174.900 -0.103 0.000 1.021 74 G CA 1.130 46.141 45.100 -0.149 0.000 0.905 74 G HN 1.106 nan 8.290 nan 0.000 0.508 75 Q N -1.169 118.582 119.800 -0.082 0.000 2.418 75 Q HA 0.628 4.976 4.340 0.014 0.000 0.282 75 Q C -0.342 175.633 176.000 -0.041 0.000 1.044 75 Q CA -0.839 54.926 55.803 -0.064 0.000 0.813 75 Q CB 1.166 29.859 28.738 -0.075 0.000 1.428 75 Q HN 0.367 nan 8.270 nan 0.000 0.402 76 R N 1.438 121.916 120.500 -0.036 0.000 2.294 76 R HA 0.684 5.032 4.340 0.014 0.000 0.319 76 R C -1.051 175.226 176.300 -0.038 0.000 0.984 76 R CA -0.746 55.341 56.100 -0.022 0.000 0.861 76 R CB 1.402 31.692 30.300 -0.016 0.000 1.104 76 R HN 0.348 nan 8.270 nan 0.000 0.451 77 V N 2.821 122.712 119.914 -0.038 0.000 2.524 77 V HA 0.216 4.345 4.120 0.014 0.000 0.297 77 V C -0.319 175.718 176.094 -0.094 0.000 1.035 77 V CA -0.727 61.530 62.300 -0.072 0.000 0.867 77 V CB 2.121 33.884 31.823 -0.100 0.000 1.004 77 V HN 0.750 nan 8.190 nan 0.000 0.426 78 T N 6.409 120.894 114.554 -0.114 0.000 2.749 78 T HA 0.613 4.971 4.350 0.014 0.000 0.287 78 T C -0.089 174.445 174.700 -0.278 0.000 0.970 78 T CA -0.088 61.906 62.100 -0.178 0.000 0.980 78 T CB 0.808 69.606 68.868 -0.116 0.000 0.924 78 T HN 0.389 nan 8.240 nan 0.000 0.456 79 I N 3.307 123.568 120.570 -0.515 0.000 2.304 79 I HA 0.226 4.404 4.170 0.014 0.000 0.291 79 I C 0.099 175.863 176.117 -0.587 0.000 1.018 79 I CA -0.883 60.049 61.300 -0.614 0.000 1.260 79 I CB 1.446 38.907 38.000 -0.899 0.000 1.390 79 I HN 0.312 nan 8.210 nan 0.000 0.475 80 V N 6.578 126.252 119.914 -0.401 0.000 2.287 80 V HA 0.127 4.256 4.120 0.014 0.000 0.246 80 V C 1.249 177.210 176.094 -0.221 0.000 1.165 80 V CA 0.036 62.166 62.300 -0.284 0.000 1.088 80 V CB 0.175 31.866 31.823 -0.221 0.000 1.242 80 V HN 1.007 nan 8.190 nan 0.000 0.497 81 G N 2.439 111.119 108.800 -0.199 0.000 3.609 81 G HA2 0.132 4.101 3.960 0.014 0.000 0.280 81 G HA3 0.132 4.101 3.960 0.014 0.000 0.280 81 G C 0.026 174.918 174.900 -0.014 0.000 1.155 81 G CA -0.136 44.930 45.100 -0.057 0.000 0.876 81 G HN 0.596 nan 8.290 nan 0.000 0.535 82 D N 0.117 120.471 120.400 -0.078 0.000 2.462 82 D HA 0.346 4.995 4.640 0.014 0.000 0.245 82 D C -1.605 174.554 176.300 -0.235 0.000 1.122 82 D CA -2.280 51.684 54.000 -0.060 0.000 0.864 82 D CB 2.381 43.180 40.800 -0.002 0.000 1.098 82 D HN -0.124 nan 8.370 nan 0.000 0.541 83 P HA -0.187 nan 4.420 nan 0.000 0.217 83 P C 1.078 178.074 177.300 -0.506 0.000 1.151 83 P CA 1.220 63.954 63.100 -0.610 0.000 0.849 83 P CB 0.055 31.604 31.700 -0.252 0.000 0.787 84 H N -0.839 118.112 119.070 -0.198 0.000 2.489 84 H HA -0.041 4.523 4.556 0.014 0.000 0.293 84 H C 1.003 176.296 175.328 -0.059 0.000 1.066 84 H CA 0.954 56.951 56.048 -0.085 0.000 1.305 84 H CB 0.005 29.742 29.762 -0.042 0.000 1.386 84 H HN 0.289 nan 8.280 nan 0.000 0.551 85 E N -0.165 120.027 120.200 -0.013 0.000 2.501 85 E HA 0.022 4.380 4.350 0.014 0.000 0.201 85 E C 1.243 177.914 176.600 0.119 0.000 1.016 85 E CA -0.080 56.349 56.400 0.048 0.000 0.920 85 E CB -0.010 29.708 29.700 0.030 0.000 1.023 85 E HN 0.673 nan 8.360 nan 0.000 0.474 86 H N 0.801 119.974 119.070 0.173 0.000 2.387 86 H HA -0.106 4.458 4.556 0.014 0.000 0.299 86 H C 2.129 177.686 175.328 0.382 0.000 1.099 86 H CA 1.577 57.803 56.048 0.296 0.000 1.315 86 H CB 0.330 30.281 29.762 0.316 0.000 1.380 86 H HN 0.068 nan 8.280 nan 0.000 0.513 87 S N 1.090 117.016 115.700 0.376 0.000 2.368 87 S HA -0.221 4.257 4.470 0.014 0.000 0.226 87 S C 1.954 176.694 174.600 0.234 0.000 1.044 87 S CA 1.270 59.638 58.200 0.280 0.000 1.062 87 S CB -0.197 63.109 63.200 0.177 0.000 0.931 87 S HN 0.460 nan 8.310 nan 0.000 0.440 88 R N 0.095 120.709 120.500 0.191 0.000 2.211 88 R HA -0.043 4.306 4.340 0.014 0.000 0.240 88 R C 1.850 178.226 176.300 0.127 0.000 1.144 88 R CA 1.158 57.337 56.100 0.132 0.000 0.992 88 R CB -0.603 29.765 30.300 0.114 0.000 0.869 88 R HN 0.560 nan 8.270 nan 0.000 0.462 89 F N -0.512 119.435 119.950 -0.005 0.000 2.453 89 F HA 0.150 4.685 4.527 0.014 0.000 0.284 89 F C 1.519 177.192 175.800 -0.211 0.000 1.065 89 F CA 0.433 58.328 58.000 -0.176 0.000 1.411 89 F CB 0.095 38.886 39.000 -0.347 0.000 1.131 89 F HN -0.233 nan 8.300 nan 0.000 0.582 90 F N 0.035 120.098 119.950 0.189 0.000 2.698 90 F HA 0.023 4.558 4.527 0.015 0.000 0.295 90 F C 2.508 178.309 175.800 0.002 0.000 1.124 90 F CA 0.769 58.837 58.000 0.112 0.000 1.426 90 F CB -0.188 38.934 39.000 0.204 0.000 1.120 90 F HN 0.028 nan 8.300 nan 0.000 0.583 91 S N -1.336 114.452 115.700 0.146 0.000 2.421 91 S HA 0.149 4.628 4.470 0.014 0.000 0.224 91 S C -1.667 172.923 174.600 -0.016 0.000 1.035 91 S CA -0.205 58.036 58.200 0.068 0.000 0.953 91 S CB -1.676 61.572 63.200 0.081 0.000 0.810 91 S HN -0.029 nan 8.310 nan 0.000 0.497 92 P HA 0.227 nan 4.420 nan 0.000 0.266 92 P C -0.141 177.089 177.300 -0.116 0.000 1.195 92 P CA 0.059 63.111 63.100 -0.080 0.000 0.768 92 P CB 0.397 32.034 31.700 -0.104 0.000 0.838 93 R N 2.192 122.626 120.500 -0.110 0.000 2.577 93 R HA 0.163 4.511 4.340 0.014 0.000 0.269 93 R C 1.644 177.837 176.300 -0.179 0.000 1.084 93 R CA -0.581 55.434 56.100 -0.143 0.000 1.163 93 R CB 0.288 30.523 30.300 -0.110 0.000 1.100 93 R HN 0.463 nan 8.270 nan 0.000 0.547 94 N N 1.857 120.392 118.700 -0.275 0.000 2.132 94 N HA -0.216 4.533 4.740 0.014 0.000 0.191 94 N C 1.094 176.430 175.510 -0.289 0.000 1.015 94 N CA 1.433 54.202 53.050 -0.468 0.000 0.864 94 N CB 0.007 37.738 38.487 -1.260 0.000 1.006 94 N HN 0.509 nan 8.380 nan 0.000 0.430 95 E N 0.755 120.855 120.200 -0.166 0.000 2.130 95 E HA -0.144 4.214 4.350 0.014 0.000 0.196 95 E C 2.016 178.589 176.600 -0.046 0.000 0.998 95 E CA 0.719 57.090 56.400 -0.048 0.000 0.806 95 E CB -0.172 29.515 29.700 -0.021 0.000 0.738 95 E HN 0.429 nan 8.360 nan 0.000 0.459 96 I N 0.087 120.611 120.570 -0.076 0.000 2.364 96 I HA -0.015 4.164 4.170 0.014 0.000 0.241 96 I C 1.279 177.343 176.117 -0.089 0.000 1.082 96 I CA 0.456 61.715 61.300 -0.068 0.000 1.401 96 I CB -0.578 37.381 38.000 -0.069 0.000 1.126 96 I HN -0.037 nan 8.210 nan 0.000 0.429 97 L N 1.447 122.589 121.223 -0.134 0.000 2.276 97 L HA 0.303 4.651 4.340 0.014 0.000 0.286 97 L C -0.258 176.509 176.870 -0.170 0.000 1.024 97 L CA -0.105 54.634 54.840 -0.168 0.000 0.826 97 L CB 1.281 43.179 42.059 -0.268 0.000 1.211 97 L HN -0.002 nan 8.230 nan 0.000 0.422 98 S N 4.649 120.280 115.700 -0.115 0.000 2.442 98 S HA 0.360 4.838 4.470 0.014 0.000 0.297 98 S C -1.672 172.881 174.600 -0.077 0.000 1.131 98 S CA -1.002 57.167 58.200 -0.051 0.000 1.092 98 S CB 1.679 64.939 63.200 0.099 0.000 0.998 98 S HN 0.463 nan 8.310 nan 0.000 0.478 99 P HA 0.055 nan 4.420 nan 0.000 0.239 99 P C 1.245 178.396 177.300 -0.249 0.000 1.188 99 P CA 0.119 63.063 63.100 -0.260 0.000 0.794 99 P CB 0.286 31.720 31.700 -0.444 0.000 0.937 100 R N 1.386 121.883 120.500 -0.005 0.000 2.096 100 R HA -0.193 4.156 4.340 0.014 0.000 0.240 100 R C 1.866 178.167 176.300 0.003 0.000 1.139 100 R CA 1.943 58.078 56.100 0.059 0.000 0.952 100 R CB -0.504 29.846 30.300 0.083 0.000 0.854 100 R HN -0.012 nan 8.270 nan 0.000 0.436 101 E N -0.164 120.012 120.200 -0.040 0.000 2.110 101 E HA -0.124 4.235 4.350 0.014 0.000 0.193 101 E C 1.935 178.461 176.600 -0.124 0.000 0.988 101 E CA 1.459 57.823 56.400 -0.060 0.000 0.804 101 E CB -0.056 29.609 29.700 -0.059 0.000 0.745 101 E HN 0.169 nan 8.360 nan 0.000 0.458 102 V N -0.182 119.574 119.914 -0.263 0.000 2.427 102 V HA -0.210 3.918 4.120 0.014 0.000 0.248 102 V C 0.973 176.829 176.094 -0.398 0.000 1.051 102 V CA 1.487 63.527 62.300 -0.433 0.000 1.048 102 V CB -0.466 30.893 31.823 -0.774 0.000 0.666 102 V HN 0.349 nan 8.190 nan 0.000 0.456 103 Y N 0.410 120.709 120.300 -0.001 0.000 2.746 103 Y HA 0.107 4.665 4.550 0.014 0.000 0.312 103 Y C 2.181 178.150 175.900 0.116 0.000 1.117 103 Y CA 0.079 58.235 58.100 0.094 0.000 1.324 103 Y CB -0.386 38.208 38.460 0.222 0.000 1.173 103 Y HN 0.306 nan 8.280 nan 0.000 0.529 104 T N -2.075 112.558 114.554 0.131 0.000 2.788 104 T HA -0.198 4.161 4.350 0.014 0.000 0.268 104 T C 1.831 176.570 174.700 0.065 0.000 1.044 104 T CA 1.300 63.454 62.100 0.090 0.000 1.139 104 T CB -0.284 68.604 68.868 0.032 0.000 0.867 104 T HN 0.344 nan 8.240 nan 0.000 0.454 105 I N 1.319 121.923 120.570 0.057 0.000 2.264 105 I HA -0.092 4.087 4.170 0.014 0.000 0.248 105 I C 2.264 178.344 176.117 -0.061 0.000 1.111 105 I CA 1.345 62.648 61.300 0.005 0.000 1.382 105 I CB -1.696 36.316 38.000 0.021 0.000 1.060 105 I HN 0.344 nan 8.210 nan 0.000 0.418 106 M N 0.653 120.210 119.600 -0.071 0.000 2.618 106 M HA 0.020 4.508 4.480 0.014 0.000 0.240 106 M C 1.771 177.867 176.300 -0.340 0.000 1.123 106 M CA 0.518 55.612 55.300 -0.344 0.000 1.060 106 M CB -0.813 31.494 32.600 -0.489 0.000 1.535 106 M HN 0.213 nan 8.290 nan 0.000 0.507 107 T N 1.000 115.499 114.554 -0.090 0.000 2.708 107 T HA -0.075 4.283 4.350 0.014 0.000 0.266 107 T C -0.727 173.942 174.700 -0.050 0.000 1.037 107 T CA 1.138 63.231 62.100 -0.012 0.000 1.146 107 T CB -1.536 67.358 68.868 0.043 0.000 0.865 107 T HN 0.247 nan 8.240 nan 0.000 0.435 108 P HA -0.039 nan 4.420 nan 0.000 0.218 108 P C 1.496 178.729 177.300 -0.112 0.000 1.146 108 P CA 0.611 63.671 63.100 -0.067 0.000 0.813 108 P CB -0.212 31.442 31.700 -0.076 0.000 0.778 109 V N -1.806 117.954 119.914 -0.257 0.000 2.300 109 V HA -0.125 4.004 4.120 0.014 0.000 0.241 109 V C 2.125 178.107 176.094 -0.186 0.000 1.034 109 V CA 1.580 63.678 62.300 -0.337 0.000 1.021 109 V CB -1.299 30.114 31.823 -0.684 0.000 0.662 109 V HN 0.034 nan 8.190 nan 0.000 0.458 110 F N 0.703 120.584 119.950 -0.115 0.000 2.293 110 F HA 0.406 4.942 4.527 0.015 0.000 0.297 110 F C 1.424 177.160 175.800 -0.106 0.000 1.089 110 F CA 0.712 58.646 58.000 -0.111 0.000 1.377 110 F CB -0.085 38.848 39.000 -0.111 0.000 1.051 110 F HN 0.405 nan 8.300 nan 0.000 0.511 111 G N 0.662 109.534 108.800 0.120 0.000 2.515 111 G HA2 -0.106 3.863 3.960 0.014 0.000 0.686 111 G HA3 -0.106 3.863 3.960 0.014 0.000 0.686 111 G C -1.334 173.703 174.900 0.228 0.000 1.274 111 G CA -1.303 43.898 45.100 0.168 0.000 0.874 111 G HN 0.031 nan 8.290 nan 0.000 0.631 112 E N -0.002 120.362 120.200 0.273 0.000 2.384 112 E HA 0.461 4.820 4.350 0.014 0.000 0.266 112 E C 1.238 177.968 176.600 0.216 0.000 1.012 112 E CA 1.436 57.938 56.400 0.169 0.000 0.901 112 E CB 0.772 30.510 29.700 0.064 0.000 0.967 112 E HN 2.249 nan 8.360 nan 0.000 0.435 113 G N 1.606 110.483 108.800 0.128 0.000 2.198 113 G HA2 -0.226 3.743 3.960 0.014 0.000 0.260 113 G HA3 -0.226 3.743 3.960 0.014 0.000 0.260 113 G C -0.186 174.788 174.900 0.125 0.000 1.025 113 G CA 0.238 45.399 45.100 0.102 0.000 0.769 113 G HN 0.363 nan 8.290 nan 0.000 0.507 114 V N -0.673 119.317 119.914 0.126 0.000 2.656 114 V HA 0.857 4.985 4.120 0.014 0.000 0.307 114 V C 1.168 177.289 176.094 0.044 0.000 1.051 114 V CA 0.298 62.644 62.300 0.077 0.000 0.893 114 V CB 1.047 32.898 31.823 0.046 0.000 0.999 114 V HN 2.241 nan 8.190 nan 0.000 0.426 115 A N 3.925 126.727 122.820 -0.030 0.000 5.479 115 A HA -0.305 4.024 4.320 0.014 0.000 0.301 115 A C 1.099 178.699 177.584 0.027 0.000 1.961 115 A CA 2.091 54.045 52.037 -0.140 0.000 0.716 115 A CB -1.908 16.860 19.000 -0.387 0.000 1.266 115 A HN 0.986 nan 8.150 nan 0.000 0.372 116 Y N -0.270 120.113 120.300 0.139 0.000 2.224 116 Y HA -0.025 4.534 4.550 0.014 0.000 0.289 116 Y C 3.021 178.954 175.900 0.056 0.000 1.146 116 Y CA 1.435 59.625 58.100 0.150 0.000 1.182 116 Y CB -0.501 38.101 38.460 0.236 0.000 0.983 116 Y HN 0.784 nan 8.280 nan 0.000 0.524 117 A N 0.770 123.732 122.820 0.236 0.000 1.986 117 A HA -0.078 4.250 4.320 0.014 0.000 0.220 117 A C 1.569 179.181 177.584 0.046 0.000 1.171 117 A CA 1.279 53.395 52.037 0.132 0.000 0.640 117 A CB -1.030 18.053 19.000 0.138 0.000 0.811 117 A HN 0.324 nan 8.150 nan 0.000 0.451 118 A N -0.226 122.615 122.820 0.035 0.000 2.257 118 A HA 0.589 4.918 4.320 0.014 0.000 0.289 118 A C -2.326 175.186 177.584 -0.121 0.000 1.095 118 A CA -1.726 50.300 52.037 -0.017 0.000 0.836 118 A CB 0.029 19.040 19.000 0.018 0.000 1.111 118 A HN 0.256 nan 8.150 nan 0.000 0.497 119 P HA 0.038 nan 4.420 nan 0.000 0.269 119 P C -0.259 176.973 177.300 -0.113 0.000 1.209 119 P CA 0.415 63.399 63.100 -0.194 0.000 0.776 119 P CB 0.229 31.878 31.700 -0.085 0.000 0.876 120 Y N 1.877 122.223 120.300 0.077 0.000 2.242 120 Y HA -0.115 4.443 4.550 0.013 0.000 0.291 120 Y C -0.280 175.665 175.900 0.076 0.000 1.137 120 Y CA 1.188 59.344 58.100 0.095 0.000 1.181 120 Y CB -2.280 36.235 38.460 0.091 0.000 0.989 120 Y HN 0.391 nan 8.280 nan 0.000 0.527 121 P HA -0.188 nan 4.420 nan 0.000 0.216 121 P C 1.263 178.627 177.300 0.106 0.000 1.150 121 P CA 1.621 64.792 63.100 0.120 0.000 0.843 121 P CB 0.103 31.849 31.700 0.076 0.000 0.787 122 R N -1.283 119.264 120.500 0.078 0.000 2.080 122 R HA 0.093 4.441 4.340 0.014 0.000 0.222 122 R C 2.324 178.714 176.300 0.149 0.000 1.107 122 R CA 0.894 57.036 56.100 0.070 0.000 0.980 122 R CB -1.623 28.659 30.300 -0.031 0.000 0.879 122 R HN 0.301 nan 8.270 nan 0.000 0.439 123 M N 0.933 120.618 119.600 0.142 0.000 2.088 123 M HA -0.274 4.215 4.480 0.014 0.000 0.256 123 M C 2.335 178.740 176.300 0.175 0.000 1.071 123 M CA 1.991 57.392 55.300 0.169 0.000 1.097 123 M CB -0.163 32.583 32.600 0.243 0.000 1.315 123 M HN -0.088 nan 8.290 nan 0.000 0.406 124 R N 0.515 121.124 120.500 0.182 0.000 2.119 124 R HA -0.192 4.156 4.340 0.014 0.000 0.246 124 R C 1.788 178.137 176.300 0.081 0.000 1.146 124 R CA 2.527 58.702 56.100 0.125 0.000 0.962 124 R CB -0.549 29.812 30.300 0.102 0.000 0.863 124 R HN 0.603 nan 8.270 nan 0.000 0.442 125 E N -0.314 119.964 120.200 0.130 0.000 2.031 125 E HA -0.239 4.120 4.350 0.014 0.000 0.193 125 E C 2.174 178.912 176.600 0.230 0.000 0.994 125 E CA 1.516 57.994 56.400 0.130 0.000 0.800 125 E CB -0.100 29.843 29.700 0.404 0.000 0.752 125 E HN 0.497 nan 8.360 nan 0.000 0.447 126 Q N 0.451 120.462 119.800 0.352 0.000 2.045 126 Q HA -0.209 4.140 4.340 0.014 0.000 0.206 126 Q C 2.420 178.542 176.000 0.203 0.000 0.991 126 Q CA 1.425 57.428 55.803 0.333 0.000 0.851 126 Q CB -0.233 28.627 28.738 0.203 0.000 0.911 126 Q HN 0.312 nan 8.270 nan 0.000 0.418 127 L N 0.695 121.978 121.223 0.101 0.000 2.046 127 L HA -0.203 4.146 4.340 0.014 0.000 0.208 127 L C 2.024 178.905 176.870 0.019 0.000 1.077 127 L CA 0.733 55.600 54.840 0.046 0.000 0.747 127 L CB -0.617 41.468 42.059 0.043 0.000 0.896 127 L HN 0.269 nan 8.230 nan 0.000 0.432 128 N N 0.175 118.847 118.700 -0.048 0.000 2.149 128 N HA -0.191 4.558 4.740 0.014 0.000 0.188 128 N C 1.790 177.187 175.510 -0.189 0.000 1.019 128 N CA 1.542 54.495 53.050 -0.163 0.000 0.857 128 N CB -0.428 37.884 38.487 -0.293 0.000 0.997 128 N HN 0.282 nan 8.380 nan 0.000 0.426 129 F N 0.428 120.363 119.950 -0.025 0.000 2.146 129 F HA -0.076 4.460 4.527 0.014 0.000 0.298 129 F C 2.194 177.969 175.800 -0.042 0.000 1.096 129 F CA 0.242 58.212 58.000 -0.050 0.000 1.275 129 F CB -0.330 38.621 39.000 -0.082 0.000 1.008 129 F HN -0.001 nan 8.300 nan 0.000 0.480 130 L N 0.489 121.800 121.223 0.147 0.000 2.083 130 L HA -0.110 4.239 4.340 0.014 0.000 0.209 130 L C 2.374 179.269 176.870 0.041 0.000 1.083 130 L CA 1.799 56.680 54.840 0.068 0.000 0.752 130 L CB -1.122 40.958 42.059 0.036 0.000 0.899 130 L HN 0.065 nan 8.230 nan 0.000 0.433 131 A N -0.926 121.909 122.820 0.025 0.000 1.877 131 A HA -0.186 4.142 4.320 0.014 0.000 0.216 131 A C 2.094 179.674 177.584 -0.005 0.000 1.186 131 A CA 1.607 53.649 52.037 0.008 0.000 0.620 131 A CB -0.614 18.380 19.000 -0.011 0.000 0.822 131 A HN 0.513 nan 8.150 nan 0.000 0.443 132 E N -0.041 120.152 120.200 -0.013 0.000 2.331 132 E HA -0.157 4.202 4.350 0.014 0.000 0.199 132 E C 1.331 177.923 176.600 -0.014 0.000 1.008 132 E CA 0.889 57.275 56.400 -0.023 0.000 0.843 132 E CB -0.099 29.596 29.700 -0.010 0.000 0.761 132 E HN 0.604 nan 8.360 nan 0.000 0.507 133 E N -0.370 119.839 120.200 0.016 0.000 2.447 133 E HA 0.069 4.427 4.350 0.014 0.000 0.195 133 E C 1.369 178.001 176.600 0.053 0.000 1.028 133 E CA 0.151 56.569 56.400 0.029 0.000 0.876 133 E CB 0.446 30.172 29.700 0.043 0.000 0.885 133 E HN 0.266 nan 8.360 nan 0.000 0.500 134 L N 1.246 122.497 121.223 0.047 0.000 3.014 134 L HA 0.148 4.496 4.340 0.014 0.000 0.263 134 L C 0.635 177.534 176.870 0.048 0.000 1.207 134 L CA -0.203 54.723 54.840 0.143 0.000 1.017 134 L CB 0.338 42.474 42.059 0.128 0.000 1.360 134 L HN -0.086 nan 8.230 nan 0.000 0.560 135 T N -3.163 111.305 114.554 -0.145 0.000 2.868 135 T HA 0.132 4.490 4.350 0.014 0.000 0.292 135 T C 1.223 175.489 174.700 -0.723 0.000 1.028 135 T CA -0.530 61.400 62.100 -0.283 0.000 1.059 135 T CB 1.838 70.587 68.868 -0.197 0.000 0.991 135 T HN -0.013 nan 8.240 nan 0.000 0.531 136 I N 1.491 121.681 120.570 -0.633 0.000 2.623 136 I HA -0.109 4.069 4.170 0.014 0.000 0.261 136 I C 2.388 178.107 176.117 -0.663 0.000 1.204 136 I CA 1.385 62.226 61.300 -0.765 0.000 1.444 136 I CB -0.892 36.989 38.000 -0.198 0.000 1.094 136 I HN 0.887 nan 8.210 nan 0.000 0.451 137 A N -0.321 122.202 122.820 -0.496 0.000 1.968 137 A HA -0.121 4.207 4.320 0.014 0.000 0.217 137 A C 2.092 179.444 177.584 -0.386 0.000 1.169 137 A CA 1.155 52.977 52.037 -0.359 0.000 0.638 137 A CB -0.324 18.531 19.000 -0.241 0.000 0.812 137 A HN 0.347 nan 8.150 nan 0.000 0.446 138 K N -0.644 119.461 120.400 -0.492 0.000 2.404 138 K HA 0.134 4.463 4.320 0.014 0.000 0.194 138 K C -0.068 176.167 176.600 -0.608 0.000 1.023 138 K CA 0.023 56.062 56.287 -0.413 0.000 1.094 138 K CB -0.030 32.304 32.500 -0.278 0.000 0.841 138 K HN 0.451 nan 8.250 nan 0.000 0.523 139 F N 1.889 121.493 119.950 -0.577 0.000 2.695 139 F HA 0.123 4.658 4.527 0.014 0.000 0.301 139 F C 2.167 177.798 175.800 -0.282 0.000 1.182 139 F CA -0.413 57.234 58.000 -0.588 0.000 1.412 139 F CB -0.765 38.231 39.000 -0.008 0.000 1.056 139 F HN 0.159 nan 8.300 nan 0.000 0.522 140 Q N 0.606 120.319 119.800 -0.145 0.000 2.061 140 Q HA -0.204 4.145 4.340 0.014 0.000 0.204 140 Q C 1.358 177.393 176.000 0.059 0.000 0.984 140 Q CA 1.670 57.431 55.803 -0.070 0.000 0.846 140 Q CB 0.091 28.772 28.738 -0.095 0.000 0.902 140 Q HN 0.203 nan 8.270 nan 0.000 0.421 141 N N -1.094 117.690 118.700 0.140 0.000 2.184 141 N HA 0.038 4.787 4.740 0.014 0.000 0.206 141 N C 0.752 176.464 175.510 0.336 0.000 1.151 141 N CA -0.035 53.138 53.050 0.204 0.000 0.878 141 N CB 0.307 38.893 38.487 0.166 0.000 1.014 141 N HN 0.143 nan 8.380 nan 0.000 0.512 142 F N 1.343 121.366 119.950 0.122 0.000 2.120 142 F HA -0.150 4.386 4.527 0.014 0.000 0.300 142 F C 2.342 178.150 175.800 0.013 0.000 1.095 142 F CA 0.602 58.654 58.000 0.087 0.000 1.249 142 F CB -0.973 38.083 39.000 0.094 0.000 0.995 142 F HN -0.175 nan 8.300 nan 0.000 0.480 143 V N 0.860 120.902 119.914 0.213 0.000 2.220 143 V HA -0.247 3.881 4.120 0.014 0.000 0.246 143 V C -0.160 175.970 176.094 0.059 0.000 1.049 143 V CA 2.335 64.680 62.300 0.076 0.000 1.003 143 V CB -1.880 29.979 31.823 0.060 0.000 0.634 143 V HN 0.138 nan 8.190 nan 0.000 0.444 144 P HA -0.187 nan 4.420 nan 0.000 0.216 144 P C 1.640 178.989 177.300 0.082 0.000 1.150 144 P CA 2.133 65.275 63.100 0.071 0.000 0.843 144 P CB -0.181 31.558 31.700 0.064 0.000 0.787 145 A N -0.737 122.132 122.820 0.082 0.000 1.877 145 A HA -0.193 4.135 4.320 0.014 0.000 0.216 145 A C 2.217 179.836 177.584 0.058 0.000 1.186 145 A CA 1.568 53.646 52.037 0.068 0.000 0.620 145 A CB -1.596 17.429 19.000 0.042 0.000 0.822 145 A HN 0.100 nan 8.150 nan 0.000 0.443 146 I N -0.950 119.619 120.570 -0.001 0.000 2.090 146 I HA -0.332 3.847 4.170 0.014 0.000 0.236 146 I C 2.826 178.929 176.117 -0.023 0.000 1.064 146 I CA 1.957 63.225 61.300 -0.054 0.000 1.324 146 I CB -0.529 37.403 38.000 -0.113 0.000 1.044 146 I HN 0.470 nan 8.210 nan 0.000 0.399 147 Q N -0.030 119.772 119.800 0.004 0.000 2.217 147 Q HA -0.333 4.015 4.340 0.014 0.000 0.209 147 Q C 2.153 178.180 176.000 0.045 0.000 0.988 147 Q CA 2.154 57.969 55.803 0.019 0.000 0.878 147 Q CB -0.165 28.593 28.738 0.034 0.000 0.909 147 Q HN 0.555 nan 8.270 nan 0.000 0.424 148 H N -0.112 118.948 119.070 -0.017 0.000 2.326 148 H HA -0.064 4.500 4.556 0.014 0.000 0.301 148 H C 1.799 177.112 175.328 -0.025 0.000 1.081 148 H CA 1.802 57.842 56.048 -0.012 0.000 1.334 148 H CB 0.196 29.954 29.762 -0.007 0.000 1.385 148 H HN 0.169 nan 8.280 nan 0.000 0.504 149 E N 0.069 120.193 120.200 -0.127 0.000 2.150 149 E HA -0.083 4.275 4.350 0.014 0.000 0.193 149 E C 2.533 179.031 176.600 -0.169 0.000 0.985 149 E CA 0.873 57.157 56.400 -0.192 0.000 0.814 149 E CB -0.138 29.502 29.700 -0.100 0.000 0.752 149 E HN 0.381 nan 8.360 nan 0.000 0.466 150 V N 1.354 121.188 119.914 -0.133 0.000 2.237 150 V HA -0.255 3.873 4.120 0.014 0.000 0.245 150 V C 2.427 178.462 176.094 -0.099 0.000 1.046 150 V CA 1.829 64.054 62.300 -0.124 0.000 1.007 150 V CB -0.484 31.284 31.823 -0.092 0.000 0.638 150 V HN 0.197 nan 8.190 nan 0.000 0.445 151 R N 0.035 120.485 120.500 -0.082 0.000 2.105 151 R HA -0.179 4.169 4.340 0.014 0.000 0.239 151 R C 2.455 178.682 176.300 -0.122 0.000 1.135 151 R CA 1.289 57.352 56.100 -0.062 0.000 0.967 151 R CB -0.414 29.871 30.300 -0.025 0.000 0.861 151 R HN 0.344 nan 8.270 nan 0.000 0.442 152 K N 0.408 120.690 120.400 -0.196 0.000 2.209 152 K HA -0.150 4.178 4.320 0.014 0.000 0.204 152 K C 1.783 178.283 176.600 -0.167 0.000 1.048 152 K CA 1.150 57.310 56.287 -0.212 0.000 0.940 152 K CB -0.110 32.194 32.500 -0.326 0.000 0.729 152 K HN 0.121 nan 8.250 nan 0.000 0.451 153 F N 1.008 120.766 119.950 -0.321 0.000 2.179 153 F HA -0.061 4.475 4.527 0.014 0.000 0.292 153 F C 2.119 177.584 175.800 -0.558 0.000 1.089 153 F CA 1.009 58.768 58.000 -0.402 0.000 1.295 153 F CB -0.148 38.588 39.000 -0.440 0.000 1.041 153 F HN -0.125 nan 8.300 nan 0.000 0.487 154 M N 0.604 119.900 119.600 -0.507 0.000 2.108 154 M HA -0.184 4.305 4.480 0.014 0.000 0.261 154 M C 2.467 178.535 176.300 -0.387 0.000 1.066 154 M CA 1.814 56.699 55.300 -0.691 0.000 1.107 154 M CB -1.084 31.334 32.600 -0.304 0.000 1.356 154 M HN 0.299 nan 8.290 nan 0.000 0.406 155 A N 0.341 123.030 122.820 -0.217 0.000 1.940 155 A HA -0.236 4.093 4.320 0.014 0.000 0.219 155 A C 2.020 179.498 177.584 -0.177 0.000 1.176 155 A CA 2.243 54.209 52.037 -0.117 0.000 0.631 155 A CB -0.725 18.225 19.000 -0.084 0.000 0.814 155 A HN 0.636 nan 8.150 nan 0.000 0.446 156 E N -0.669 119.339 120.200 -0.320 0.000 2.102 156 E HA -0.044 4.314 4.350 0.014 0.000 0.190 156 E C 1.698 178.094 176.600 -0.340 0.000 0.971 156 E CA 0.926 57.150 56.400 -0.292 0.000 0.821 156 E CB -0.139 29.385 29.700 -0.294 0.000 0.777 156 E HN 0.640 nan 8.360 nan 0.000 0.460 157 N N -0.704 117.607 118.700 -0.648 0.000 2.392 157 N HA -0.010 4.739 4.740 0.014 0.000 0.177 157 N C -0.514 174.941 175.510 -0.091 0.000 1.066 157 N CA 0.217 52.943 53.050 -0.540 0.000 0.895 157 N CB 0.371 38.221 38.487 -1.062 0.000 0.988 157 N HN 0.235 nan 8.380 nan 0.000 0.457 158 W N 2.899 123.995 121.300 -0.340 0.000 2.149 158 W HA 0.307 4.975 4.660 0.014 0.000 0.291 158 W C 1.028 177.498 176.519 -0.081 0.000 0.875 158 W CA -1.174 55.995 57.345 -0.294 0.000 1.885 158 W CB -0.167 28.829 29.460 -0.773 0.000 2.062 158 W HN 0.071 nan 8.180 nan 0.000 0.391 159 K N -0.090 120.434 120.400 0.206 0.000 1.995 159 K HA -0.042 4.287 4.320 0.014 0.000 0.207 159 K C 0.778 177.496 176.600 0.196 0.000 1.041 159 K CA 0.370 56.745 56.287 0.145 0.000 0.942 159 K CB -0.087 32.462 32.500 0.081 0.000 0.731 159 K HN -0.147 nan 8.250 nan 0.000 0.439 160 E N 1.626 121.959 120.200 0.222 0.000 2.467 160 E HA -0.110 4.248 4.350 0.014 0.000 0.264 160 E C 0.135 176.883 176.600 0.247 0.000 1.020 160 E CA 0.357 56.864 56.400 0.178 0.000 0.945 160 E CB 0.487 30.256 29.700 0.115 0.000 0.942 160 E HN 0.180 nan 8.360 nan 0.000 0.449 161 D N 3.036 123.513 120.400 0.128 0.000 2.218 161 D HA -0.107 4.541 4.640 0.014 0.000 0.204 161 D C -0.300 176.060 176.300 0.100 0.000 0.976 161 D CA 1.235 55.296 54.000 0.101 0.000 0.853 161 D CB 0.128 40.942 40.800 0.023 0.000 0.939 161 D HN 0.461 nan 8.370 nan 0.000 0.481 162 E N -0.598 119.604 120.200 0.003 0.000 2.302 162 E HA 0.593 4.952 4.350 0.014 0.000 0.263 162 E C -0.314 176.060 176.600 -0.377 0.000 0.897 162 E CA -0.517 55.771 56.400 -0.186 0.000 0.809 162 E CB 2.237 31.856 29.700 -0.135 0.000 1.270 162 E HN 0.048 nan 8.360 nan 0.000 0.410 163 G N 0.681 108.896 108.800 -0.974 0.000 2.708 163 G HA2 0.584 4.552 3.960 0.014 0.000 0.289 163 G HA3 0.584 4.552 3.960 0.014 0.000 0.289 163 G C -1.569 172.749 174.900 -0.970 0.000 1.416 163 G CA -0.625 43.966 45.100 -0.848 0.000 0.829 163 G HN 0.317 nan 8.290 nan 0.000 0.480 164 V N 0.396 120.055 119.914 -0.424 0.000 2.487 164 V HA 0.794 4.923 4.120 0.014 0.000 0.298 164 V C -0.725 175.335 176.094 -0.057 0.000 1.028 164 V CA -0.606 61.553 62.300 -0.235 0.000 0.860 164 V CB 0.860 32.593 31.823 -0.149 0.000 0.991 164 V HN 0.981 nan 8.190 nan 0.000 0.427 165 I N 3.550 124.118 120.570 -0.002 0.000 3.239 165 I HA 0.647 4.826 4.170 0.014 0.000 0.314 165 I C -0.593 175.552 176.117 0.045 0.000 1.126 165 I CA -0.950 60.401 61.300 0.085 0.000 0.973 165 I CB 1.815 39.934 38.000 0.198 0.000 1.252 165 I HN 0.493 nan 8.210 nan 0.000 0.463 166 N N 1.756 120.503 118.700 0.079 0.000 2.457 166 N HA 0.207 4.955 4.740 0.014 0.000 0.250 166 N C 0.420 175.948 175.510 0.031 0.000 0.982 166 N CA -0.359 52.707 53.050 0.026 0.000 0.941 166 N CB 1.294 39.790 38.487 0.016 0.000 1.120 166 N HN 0.826 nan 8.380 nan 0.000 0.505 167 L N 5.060 126.260 121.223 -0.038 0.000 2.046 167 L HA -0.094 4.255 4.340 0.014 0.000 0.208 167 L C 1.906 178.724 176.870 -0.087 0.000 1.077 167 L CA 1.453 56.252 54.840 -0.068 0.000 0.747 167 L CB -0.696 41.264 42.059 -0.165 0.000 0.896 167 L HN 0.623 nan 8.230 nan 0.000 0.432 168 L N -0.418 120.730 121.223 -0.124 0.000 2.017 168 L HA -0.193 4.156 4.340 0.014 0.000 0.208 168 L C 2.383 179.193 176.870 -0.099 0.000 1.073 168 L CA 1.799 56.551 54.840 -0.147 0.000 0.745 168 L CB -0.796 41.158 42.059 -0.176 0.000 0.894 168 L HN 0.387 nan 8.230 nan 0.000 0.432 169 E N -0.722 119.447 120.200 -0.052 0.000 2.150 169 E HA -0.200 4.159 4.350 0.014 0.000 0.193 169 E C 1.590 178.176 176.600 -0.024 0.000 0.985 169 E CA 1.239 57.624 56.400 -0.025 0.000 0.814 169 E CB -0.043 29.666 29.700 0.015 0.000 0.752 169 E HN 0.574 nan 8.360 nan 0.000 0.466 170 D N -0.182 120.230 120.400 0.019 0.000 2.213 170 D HA -0.059 4.590 4.640 0.014 0.000 0.205 170 D C 1.855 177.996 176.300 -0.265 0.000 0.961 170 D CA 0.496 54.500 54.000 0.007 0.000 0.853 170 D CB -0.300 40.716 40.800 0.360 0.000 0.967 170 D HN 0.163 nan 8.370 nan 0.000 0.496 171 C N 0.641 119.835 119.300 -0.176 0.000 2.440 171 C HA 0.021 4.489 4.460 0.014 0.000 0.278 171 C C 2.766 177.613 174.990 -0.239 0.000 1.295 171 C CA 0.954 59.840 59.018 -0.221 0.000 1.738 171 C CB -1.096 26.545 27.740 -0.166 0.000 1.987 171 C HN 0.440 nan 8.230 nan 0.000 0.492 172 G N 0.384 109.065 108.800 -0.198 0.000 2.442 172 G HA2 -0.074 3.894 3.960 0.014 0.000 0.219 172 G HA3 -0.074 3.894 3.960 0.014 0.000 0.219 172 G C 1.823 176.592 174.900 -0.220 0.000 1.141 172 G CA 1.140 46.126 45.100 -0.191 0.000 0.763 172 G HN 0.615 nan 8.290 nan 0.000 0.554 173 A N 0.355 123.011 122.820 -0.274 0.000 1.874 173 A HA 0.200 4.528 4.320 0.014 0.000 0.214 173 A C 2.440 179.761 177.584 -0.439 0.000 1.189 173 A CA 1.477 53.325 52.037 -0.315 0.000 0.615 173 A CB -0.312 18.503 19.000 -0.309 0.000 0.830 173 A HN 0.338 nan 8.150 nan 0.000 0.443 174 M N -0.428 118.786 119.600 -0.643 0.000 2.108 174 M HA -0.136 4.353 4.480 0.014 0.000 0.261 174 M C 1.987 178.087 176.300 -0.333 0.000 1.066 174 M CA 1.272 56.229 55.300 -0.572 0.000 1.107 174 M CB -0.404 31.834 32.600 -0.603 0.000 1.356 174 M HN 0.327 nan 8.290 nan 0.000 0.406 175 I N -0.015 120.391 120.570 -0.274 0.000 2.127 175 I HA -0.282 3.897 4.170 0.014 0.000 0.241 175 I C 2.469 178.485 176.117 -0.168 0.000 1.075 175 I CA 1.582 62.767 61.300 -0.192 0.000 1.334 175 I CB -1.059 36.847 38.000 -0.158 0.000 1.040 175 I HN 0.278 nan 8.210 nan 0.000 0.405 176 I N 1.610 122.076 120.570 -0.173 0.000 2.179 176 I HA -0.281 3.898 4.170 0.014 0.000 0.242 176 I C 2.118 178.120 176.117 -0.191 0.000 1.088 176 I CA 1.648 62.859 61.300 -0.148 0.000 1.357 176 I CB -0.602 37.339 38.000 -0.099 0.000 1.051 176 I HN 0.195 nan 8.210 nan 0.000 0.409 177 N N -0.023 118.564 118.700 -0.188 0.000 2.069 177 N HA -0.170 4.578 4.740 0.014 0.000 0.191 177 N C 1.884 177.283 175.510 -0.186 0.000 1.031 177 N CA 2.108 55.051 53.050 -0.178 0.000 0.852 177 N CB -0.994 37.397 38.487 -0.160 0.000 1.018 177 N HN 0.365 nan 8.380 nan 0.000 0.423 178 T N 0.703 115.146 114.554 -0.185 0.000 2.684 178 T HA -0.105 4.253 4.350 0.014 0.000 0.267 178 T C 1.916 176.523 174.700 -0.155 0.000 1.036 178 T CA 1.566 63.567 62.100 -0.164 0.000 1.148 178 T CB -0.517 68.243 68.868 -0.179 0.000 0.863 178 T HN 0.372 nan 8.240 nan 0.000 0.436 179 A N 0.424 123.165 122.820 -0.133 0.000 1.908 179 A HA -0.157 4.172 4.320 0.014 0.000 0.218 179 A C 2.711 180.125 177.584 -0.283 0.000 1.181 179 A CA 1.754 53.745 52.037 -0.077 0.000 0.627 179 A CB -1.301 17.667 19.000 -0.053 0.000 0.818 179 A HN 0.658 nan 8.150 nan 0.000 0.445 180 C N -1.601 117.438 119.300 -0.435 0.000 2.440 180 C HA -0.056 4.412 4.460 0.014 0.000 0.278 180 C C 2.770 177.574 174.990 -0.311 0.000 1.295 180 C CA 1.281 59.887 59.018 -0.686 0.000 1.738 180 C CB -1.086 26.208 27.740 -0.744 0.000 1.987 180 C HN 0.746 nan 8.230 nan 0.000 0.492 181 Q N -0.123 119.556 119.800 -0.202 0.000 2.297 181 Q HA -0.147 4.202 4.340 0.014 0.000 0.208 181 Q C 1.974 177.897 176.000 -0.129 0.000 0.981 181 Q CA 1.842 57.584 55.803 -0.101 0.000 0.876 181 Q CB -0.377 28.328 28.738 -0.056 0.000 0.921 181 Q HN 0.732 nan 8.270 nan 0.000 0.446 182 C N -1.649 117.497 119.300 -0.257 0.000 2.524 182 C HA 0.197 4.665 4.460 0.014 0.000 0.284 182 C C 1.896 176.666 174.990 -0.367 0.000 1.346 182 C CA 0.073 58.754 59.018 -0.563 0.000 1.739 182 C CB -0.360 26.810 27.740 -0.950 0.000 2.119 182 C HN 0.476 nan 8.230 nan 0.000 0.501 183 L N -1.799 119.334 121.223 -0.151 0.000 2.766 183 L HA 0.359 4.708 4.340 0.014 0.000 0.242 183 L C -0.236 176.853 176.870 0.365 0.000 1.136 183 L CA 0.285 55.172 54.840 0.079 0.000 0.933 183 L CB -0.043 42.035 42.059 0.031 0.000 1.241 183 L HN 0.236 nan 8.230 nan 0.000 0.522 184 F N 0.305 120.176 119.950 -0.132 0.000 2.482 184 F HA 0.571 5.106 4.527 0.014 0.000 0.331 184 F C 1.094 176.858 175.800 -0.060 0.000 1.115 184 F CA -1.118 56.819 58.000 -0.106 0.000 0.955 184 F CB 1.707 40.620 39.000 -0.144 0.000 1.136 184 F HN -0.147 nan 8.300 nan 0.000 0.452 185 G N 1.775 110.613 108.800 0.064 0.000 2.572 185 G HA2 0.110 4.078 3.960 0.014 0.000 0.261 185 G HA3 0.110 4.078 3.960 0.014 0.000 0.261 185 G C 0.678 175.607 174.900 0.048 0.000 1.197 185 G CA -0.387 44.737 45.100 0.040 0.000 0.870 185 G HN 0.681 nan 8.290 nan 0.000 0.548 186 E N 0.742 120.963 120.200 0.035 0.000 2.086 186 E HA -0.228 4.130 4.350 0.014 0.000 0.205 186 E C 2.176 178.794 176.600 0.030 0.000 1.027 186 E CA 1.902 58.321 56.400 0.032 0.000 0.830 186 E CB -0.190 29.522 29.700 0.020 0.000 0.751 186 E HN 0.769 nan 8.360 nan 0.000 0.456 187 D N 0.940 121.350 120.400 0.017 0.000 2.117 187 D HA -0.173 4.475 4.640 0.014 0.000 0.197 187 D C 2.192 178.503 176.300 0.018 0.000 0.987 187 D CA 0.703 54.710 54.000 0.012 0.000 0.829 187 D CB -0.681 40.118 40.800 -0.002 0.000 0.961 187 D HN 0.131 nan 8.370 nan 0.000 0.460 188 L N 0.952 122.182 121.223 0.010 0.000 2.046 188 L HA -0.071 4.277 4.340 0.014 0.000 0.208 188 L C 2.583 179.512 176.870 0.098 0.000 1.077 188 L CA 1.477 56.322 54.840 0.009 0.000 0.747 188 L CB -0.469 41.529 42.059 -0.102 0.000 0.896 188 L HN -0.113 nan 8.230 nan 0.000 0.432 189 R N -0.475 120.102 120.500 0.127 0.000 2.081 189 R HA -0.148 4.201 4.340 0.014 0.000 0.235 189 R C 2.253 178.610 176.300 0.096 0.000 1.131 189 R CA 1.576 57.761 56.100 0.141 0.000 0.960 189 R CB -0.366 29.995 30.300 0.102 0.000 0.856 189 R HN 0.388 nan 8.270 nan 0.000 0.436 190 K N 0.101 120.541 120.400 0.066 0.000 2.097 190 K HA -0.159 4.169 4.320 0.014 0.000 0.206 190 K C 2.220 178.848 176.600 0.046 0.000 1.049 190 K CA 1.149 57.465 56.287 0.047 0.000 0.933 190 K CB -0.075 32.444 32.500 0.032 0.000 0.717 190 K HN -0.071 nan 8.250 nan 0.000 0.442 191 R N 1.127 121.658 120.500 0.052 0.000 2.062 191 R HA -0.032 4.317 4.340 0.014 0.000 0.229 191 R C 0.455 176.805 176.300 0.083 0.000 1.128 191 R CA 0.951 57.080 56.100 0.049 0.000 0.960 191 R CB -0.215 30.109 30.300 0.041 0.000 0.855 191 R HN 0.041 nan 8.270 nan 0.000 0.432 192 L N 2.013 123.320 121.223 0.140 0.000 2.353 192 L HA 0.378 4.727 4.340 0.014 0.000 0.269 192 L C -1.067 175.952 176.870 0.248 0.000 1.085 192 L CA -0.585 54.402 54.840 0.246 0.000 0.938 192 L CB 0.158 42.404 42.059 0.311 0.000 1.312 192 L HN 0.144 nan 8.230 nan 0.000 0.429 193 N N 2.639 121.461 118.700 0.203 0.000 2.225 193 N HA -0.094 4.655 4.740 0.014 0.000 0.257 193 N C 1.202 176.832 175.510 0.199 0.000 1.252 193 N CA 0.873 54.024 53.050 0.169 0.000 0.833 193 N CB 1.379 39.950 38.487 0.139 0.000 1.068 193 N HN 0.774 nan 8.380 nan 0.000 0.468 194 A N 5.151 128.029 122.820 0.097 0.000 1.865 194 A HA -0.197 4.131 4.320 0.014 0.000 0.217 194 A C 2.211 179.847 177.584 0.088 0.000 1.191 194 A CA 1.878 53.933 52.037 0.030 0.000 0.623 194 A CB -0.477 18.496 19.000 -0.045 0.000 0.826 194 A HN 0.864 nan 8.150 nan 0.000 0.444 195 R N -1.392 119.160 120.500 0.086 0.000 2.081 195 R HA -0.230 4.118 4.340 0.014 0.000 0.235 195 R C 2.183 178.557 176.300 0.124 0.000 1.131 195 R CA 2.001 58.151 56.100 0.083 0.000 0.960 195 R CB -0.504 29.838 30.300 0.070 0.000 0.856 195 R HN 0.756 nan 8.270 nan 0.000 0.436 196 H N -0.578 118.541 119.070 0.081 0.000 2.422 196 H HA -0.181 4.384 4.556 0.015 0.000 0.298 196 H C 1.597 176.992 175.328 0.111 0.000 1.098 196 H CA 2.054 58.151 56.048 0.083 0.000 1.315 196 H CB -0.346 29.469 29.762 0.087 0.000 1.382 196 H HN 0.316 nan 8.280 nan 0.000 0.523 197 F N 0.697 120.600 119.950 -0.079 0.000 2.134 197 F HA -0.080 4.456 4.527 0.015 0.000 0.299 197 F C 2.497 178.230 175.800 -0.111 0.000 1.097 197 F CA 1.423 59.359 58.000 -0.107 0.000 1.264 197 F CB -0.769 38.228 39.000 -0.005 0.000 1.001 197 F HN 0.277 nan 8.300 nan 0.000 0.479 198 A N -0.127 122.697 122.820 0.007 0.000 1.972 198 A HA -0.252 4.076 4.320 0.014 0.000 0.219 198 A C 2.229 179.730 177.584 -0.140 0.000 1.169 198 A CA 1.667 53.661 52.037 -0.072 0.000 0.635 198 A CB -0.998 17.995 19.000 -0.012 0.000 0.810 198 A HN 0.621 nan 8.150 nan 0.000 0.446 199 Q N -0.785 118.928 119.800 -0.144 0.000 2.030 199 Q HA -0.206 4.142 4.340 0.014 0.000 0.204 199 Q C 1.820 177.698 176.000 -0.204 0.000 0.986 199 Q CA 1.787 57.505 55.803 -0.142 0.000 0.843 199 Q CB -0.211 28.458 28.738 -0.114 0.000 0.904 199 Q HN 0.492 nan 8.270 nan 0.000 0.420 200 L N 0.453 121.465 121.223 -0.350 0.000 2.056 200 L HA -0.179 4.170 4.340 0.014 0.000 0.207 200 L C 2.298 178.993 176.870 -0.292 0.000 1.078 200 L CA 1.135 55.780 54.840 -0.327 0.000 0.749 200 L CB -0.909 40.902 42.059 -0.413 0.000 0.901 200 L HN 0.361 nan 8.230 nan 0.000 0.433 201 L N -0.927 120.056 121.223 -0.401 0.000 2.042 201 L HA -0.241 4.107 4.340 0.014 0.000 0.210 201 L C 2.614 179.448 176.870 -0.060 0.000 1.076 201 L CA 2.043 56.729 54.840 -0.256 0.000 0.749 201 L CB -0.865 41.037 42.059 -0.263 0.000 0.893 201 L HN 0.426 nan 8.230 nan 0.000 0.432 202 S N -0.816 114.849 115.700 -0.058 0.000 2.402 202 S HA -0.166 4.313 4.470 0.014 0.000 0.229 202 S C 1.936 176.538 174.600 0.004 0.000 1.021 202 S CA 0.989 59.198 58.200 0.015 0.000 0.974 202 S CB 0.050 63.252 63.200 0.003 0.000 0.800 202 S HN 0.416 nan 8.310 nan 0.000 0.484 203 K N 0.305 120.682 120.400 -0.039 0.000 2.148 203 K HA 0.106 4.435 4.320 0.014 0.000 0.204 203 K C 1.960 178.538 176.600 -0.037 0.000 1.050 203 K CA 1.202 57.469 56.287 -0.035 0.000 0.942 203 K CB -0.183 32.287 32.500 -0.049 0.000 0.724 203 K HN 0.437 nan 8.250 nan 0.000 0.446 204 M N 0.428 119.997 119.600 -0.052 0.000 2.630 204 M HA -0.108 4.380 4.480 0.014 0.000 0.254 204 M C 0.855 177.117 176.300 -0.063 0.000 1.092 204 M CA 1.321 56.579 55.300 -0.070 0.000 1.087 204 M CB 0.090 32.634 32.600 -0.093 0.000 1.453 204 M HN 0.133 nan 8.290 nan 0.000 0.509 205 E N -1.066 119.133 120.200 -0.002 0.000 2.447 205 E HA 0.075 4.434 4.350 0.014 0.000 0.204 205 E C 1.522 178.129 176.600 0.012 0.000 0.977 205 E CA -0.023 56.394 56.400 0.027 0.000 0.950 205 E CB 0.382 30.167 29.700 0.141 0.000 0.975 205 E HN 0.258 nan 8.360 nan 0.000 0.496 206 S N 0.947 116.651 115.700 0.006 0.000 2.559 206 S HA -0.119 4.360 4.470 0.014 0.000 0.250 206 S C 1.770 176.367 174.600 -0.006 0.000 0.977 206 S CA 1.287 59.491 58.200 0.005 0.000 0.958 206 S CB -0.180 63.021 63.200 0.002 0.000 0.751 206 S HN 0.296 nan 8.310 nan 0.000 0.534 207 S N -0.425 115.262 115.700 -0.022 0.000 2.559 207 S HA 0.296 4.775 4.470 0.014 0.000 0.226 207 S C 0.583 175.162 174.600 -0.034 0.000 1.000 207 S CA -0.339 57.844 58.200 -0.030 0.000 0.948 207 S CB -0.038 63.136 63.200 -0.044 0.000 0.870 207 S HN 0.250 nan 8.310 nan 0.000 0.497 208 L N 2.076 123.281 121.223 -0.031 0.000 2.978 208 L HA 0.535 4.884 4.340 0.014 0.000 0.239 208 L C -0.027 176.830 176.870 -0.021 0.000 1.293 208 L CA 0.356 55.179 54.840 -0.028 0.000 1.085 208 L CB 0.284 42.326 42.059 -0.028 0.000 1.432 208 L HN 0.439 nan 8.230 nan 0.000 0.512 209 I N 2.368 122.928 120.570 -0.016 0.000 2.620 209 I HA 0.338 4.517 4.170 0.014 0.000 0.280 209 I C -2.207 173.904 176.117 -0.010 0.000 1.143 209 I CA -1.649 59.639 61.300 -0.019 0.000 1.163 209 I CB 0.942 38.945 38.000 0.005 0.000 1.461 209 I HN 0.069 nan 8.210 nan 0.000 0.530 210 P HA 0.511 nan 4.420 nan 0.000 0.285 210 P C -0.116 177.188 177.300 0.007 0.000 1.259 210 P CA 0.235 63.334 63.100 -0.001 0.000 0.794 210 P CB 1.512 33.214 31.700 0.002 0.000 0.940 219 L N 0.122 121.337 121.223 -0.014 0.000 2.127 219 L HA -0.161 4.188 4.340 0.014 0.000 0.211 219 L C 2.345 179.197 176.870 -0.030 0.000 1.089 219 L CA 1.556 56.382 54.840 -0.024 0.000 0.757 219 L CB -0.498 41.542 42.059 -0.032 0.000 0.899 219 L HN 0.293 nan 8.230 nan 0.000 0.434 220 R N -0.478 120.004 120.500 -0.030 0.000 2.153 220 R HA 0.128 4.477 4.340 0.014 0.000 0.218 220 R C 0.739 177.026 176.300 -0.022 0.000 1.072 220 R CA 0.385 56.464 56.100 -0.035 0.000 0.990 220 R CB 0.015 30.290 30.300 -0.042 0.000 0.889 220 R HN 0.270 nan 8.270 nan 0.000 0.452 221 L N 1.524 122.739 121.223 -0.013 0.000 2.416 221 L HA 0.356 4.705 4.340 0.014 0.000 0.263 221 L C -1.871 174.993 176.870 -0.010 0.000 1.065 221 L CA -2.383 52.453 54.840 -0.008 0.000 0.798 221 L CB 0.326 42.385 42.059 -0.001 0.000 1.267 221 L HN -0.080 nan 8.230 nan 0.000 0.467 222 P HA 0.119 nan 4.420 nan 0.000 0.272 222 P C -1.043 176.252 177.300 -0.008 0.000 1.230 222 P CA -0.347 62.748 63.100 -0.008 0.000 0.788 222 P CB 0.468 32.164 31.700 -0.006 0.000 0.949 223 L N 0.813 122.031 121.223 -0.008 0.000 2.349 223 L HA 0.630 4.978 4.340 0.014 0.000 0.275 223 L C -2.113 174.752 176.870 -0.008 0.000 1.115 223 L CA -1.797 53.038 54.840 -0.009 0.000 0.820 223 L CB -0.280 41.774 42.059 -0.009 0.000 1.135 223 L HN 0.226 nan 8.230 nan 0.000 0.445 224 P HA 0.418 nan 4.420 nan 0.000 0.296 224 P C -1.385 175.908 177.300 -0.011 0.000 1.310 224 P CA -0.689 62.406 63.100 -0.008 0.000 0.900 224 P CB 1.531 33.227 31.700 -0.007 0.000 1.111 225 Q N 0.176 119.970 119.800 -0.010 0.000 2.340 225 Q HA 0.380 4.729 4.340 0.014 0.000 0.249 225 Q C -0.010 175.981 176.000 -0.014 0.000 0.957 225 Q CA -0.182 55.614 55.803 -0.013 0.000 0.882 225 Q CB 0.826 29.559 28.738 -0.009 0.000 1.235 225 Q HN 0.388 nan 8.270 nan 0.000 0.439 226 S N 0.594 116.282 115.700 -0.020 0.000 2.422 226 S HA 0.410 4.888 4.470 0.014 0.000 0.308 226 S C 0.628 175.218 174.600 -0.017 0.000 1.097 226 S CA -0.191 57.996 58.200 -0.020 0.000 1.099 226 S CB 0.986 64.168 63.200 -0.031 0.000 0.976 226 S HN 0.705 nan 8.310 nan 0.000 0.471 227 A N 6.600 129.413 122.820 -0.011 0.000 1.877 227 A HA -0.064 4.265 4.320 0.014 0.000 0.216 227 A C 2.347 179.925 177.584 -0.010 0.000 1.186 227 A CA 0.934 52.966 52.037 -0.008 0.000 0.620 227 A CB -0.432 18.566 19.000 -0.004 0.000 0.822 227 A HN 0.831 nan 8.150 nan 0.000 0.443 228 R N -0.634 119.858 120.500 -0.012 0.000 2.094 228 R HA -0.204 4.145 4.340 0.014 0.000 0.239 228 R C 2.410 178.695 176.300 -0.025 0.000 1.137 228 R CA 1.664 57.755 56.100 -0.016 0.000 0.943 228 R CB -1.592 28.699 30.300 -0.016 0.000 0.850 228 R HN 0.668 nan 8.270 nan 0.000 0.433 229 C N 0.794 120.074 119.300 -0.033 0.000 2.453 229 C HA -0.060 4.408 4.460 0.014 0.000 0.277 229 C C 2.929 177.898 174.990 -0.035 0.000 1.262 229 C CA 0.715 59.705 59.018 -0.047 0.000 1.718 229 C CB -0.849 26.851 27.740 -0.066 0.000 2.031 229 C HN 0.473 nan 8.230 nan 0.000 0.480 230 R N 0.528 121.015 120.500 -0.022 0.000 2.096 230 R HA -0.177 4.171 4.340 0.014 0.000 0.240 230 R C 2.169 178.469 176.300 0.000 0.000 1.139 230 R CA 2.385 58.481 56.100 -0.006 0.000 0.952 230 R CB -0.429 29.870 30.300 -0.002 0.000 0.854 230 R HN 0.691 nan 8.270 nan 0.000 0.436 231 E N -0.211 119.987 120.200 -0.003 0.000 2.051 231 E HA -0.167 4.191 4.350 0.014 0.000 0.192 231 E C 2.004 178.605 176.600 0.001 0.000 0.991 231 E CA 1.201 57.604 56.400 0.004 0.000 0.799 231 E CB -0.164 29.538 29.700 0.004 0.000 0.748 231 E HN 0.485 nan 8.360 nan 0.000 0.449 232 A N 1.429 124.239 122.820 -0.016 0.000 1.933 232 A HA -0.197 4.132 4.320 0.014 0.000 0.218 232 A C 2.106 179.671 177.584 -0.031 0.000 1.175 232 A CA 1.411 53.427 52.037 -0.035 0.000 0.628 232 A CB -0.392 18.567 19.000 -0.067 0.000 0.814 232 A HN 0.059 nan 8.150 nan 0.000 0.444 233 R N -0.635 119.853 120.500 -0.020 0.000 2.073 233 R HA -0.005 4.344 4.340 0.014 0.000 0.229 233 R C 2.311 178.627 176.300 0.026 0.000 1.120 233 R CA 1.177 57.276 56.100 -0.002 0.000 0.967 233 R CB -0.319 29.981 30.300 -0.000 0.000 0.862 233 R HN 0.439 nan 8.270 nan 0.000 0.436 234 A N 0.841 123.679 122.820 0.030 0.000 1.969 234 A HA -0.192 4.137 4.320 0.014 0.000 0.218 234 A C 1.953 179.564 177.584 0.044 0.000 1.169 234 A CA 1.498 53.559 52.037 0.041 0.000 0.635 234 A CB -0.459 18.562 19.000 0.035 0.000 0.810 234 A HN 0.560 nan 8.150 nan 0.000 0.445 235 E N -0.547 119.678 120.200 0.041 0.000 2.110 235 E HA -0.191 4.167 4.350 0.014 0.000 0.193 235 E C 1.861 178.509 176.600 0.080 0.000 0.988 235 E CA 1.353 57.789 56.400 0.060 0.000 0.804 235 E CB -0.159 29.578 29.700 0.062 0.000 0.745 235 E HN 0.481 nan 8.360 nan 0.000 0.458 236 L N 1.079 122.343 121.223 0.069 0.000 2.072 236 L HA -0.115 4.234 4.340 0.014 0.000 0.205 236 L C 2.408 179.333 176.870 0.092 0.000 1.079 236 L CA 1.772 56.674 54.840 0.103 0.000 0.752 236 L CB -0.509 41.606 42.059 0.094 0.000 0.906 236 L HN 0.155 nan 8.230 nan 0.000 0.436 237 Q N -0.389 119.452 119.800 0.067 0.000 2.084 237 Q HA -0.270 4.078 4.340 0.014 0.000 0.202 237 Q C 2.316 178.345 176.000 0.049 0.000 0.978 237 Q CA 1.938 57.774 55.803 0.056 0.000 0.844 237 Q CB -0.117 28.657 28.738 0.060 0.000 0.898 237 Q HN 0.557 nan 8.270 nan 0.000 0.426 238 K N 0.421 120.852 120.400 0.051 0.000 1.985 238 K HA -0.179 4.150 4.320 0.014 0.000 0.210 238 K C 2.065 178.690 176.600 0.042 0.000 1.047 238 K CA 1.649 57.962 56.287 0.043 0.000 0.932 238 K CB -0.276 32.250 32.500 0.043 0.000 0.716 238 K HN 0.257 nan 8.250 nan 0.000 0.439 239 I N 1.525 122.130 120.570 0.059 0.000 2.087 239 I HA -0.378 3.800 4.170 0.014 0.000 0.240 239 I C 2.418 178.556 176.117 0.035 0.000 1.054 239 I CA 1.534 62.870 61.300 0.060 0.000 1.311 239 I CB -0.486 37.577 38.000 0.104 0.000 1.024 239 I HN 0.231 nan 8.210 nan 0.000 0.402 240 L N 0.549 121.790 121.223 0.031 0.000 2.079 240 L HA -0.185 4.164 4.340 0.014 0.000 0.210 240 L C 2.718 179.581 176.870 -0.011 0.000 1.081 240 L CA 1.650 56.485 54.840 -0.009 0.000 0.752 240 L CB -1.211 40.840 42.059 -0.014 0.000 0.896 240 L HN 0.377 nan 8.230 nan 0.000 0.433 241 G N -0.515 108.288 108.800 0.006 0.000 2.442 241 G HA2 -0.230 3.738 3.960 0.014 0.000 0.219 241 G HA3 -0.230 3.738 3.960 0.014 0.000 0.219 241 G C 1.443 176.344 174.900 0.000 0.000 1.141 241 G CA 0.619 45.722 45.100 0.004 0.000 0.763 241 G HN 0.441 nan 8.290 nan 0.000 0.554 242 E N -0.202 120.001 120.200 0.005 0.000 2.072 242 E HA -0.067 4.291 4.350 0.014 0.000 0.191 242 E C 2.454 179.052 176.600 -0.005 0.000 0.985 242 E CA 0.477 56.879 56.400 0.003 0.000 0.801 242 E CB -0.088 29.618 29.700 0.010 0.000 0.750 242 E HN 0.363 nan 8.360 nan 0.000 0.452 243 I N 1.326 121.890 120.570 -0.011 0.000 2.264 243 I HA -0.264 3.915 4.170 0.014 0.000 0.248 243 I C 2.187 178.287 176.117 -0.027 0.000 1.111 243 I CA 1.198 62.485 61.300 -0.022 0.000 1.382 243 I CB -0.260 37.716 38.000 -0.040 0.000 1.060 243 I HN 0.113 nan 8.210 nan 0.000 0.418 244 I N -0.851 119.702 120.570 -0.029 0.000 2.286 244 I HA -0.262 3.917 4.170 0.014 0.000 0.248 244 I C 2.395 178.499 176.117 -0.021 0.000 1.115 244 I CA 0.931 62.213 61.300 -0.029 0.000 1.392 244 I CB -0.394 37.589 38.000 -0.029 0.000 1.065 244 I HN 0.018 nan 8.210 nan 0.000 0.418 245 V N 1.057 120.962 119.914 -0.014 0.000 2.307 245 V HA -0.252 3.877 4.120 0.014 0.000 0.245 245 V C 2.722 178.810 176.094 -0.010 0.000 1.045 245 V CA 1.975 64.269 62.300 -0.010 0.000 1.024 245 V CB -0.975 30.845 31.823 -0.005 0.000 0.651 245 V HN 0.482 nan 8.190 nan 0.000 0.449 246 A N -0.262 122.552 122.820 -0.010 0.000 1.930 246 A HA -0.162 4.166 4.320 0.014 0.000 0.217 246 A C 2.328 179.905 177.584 -0.012 0.000 1.175 246 A CA 1.221 53.253 52.037 -0.009 0.000 0.627 246 A CB -0.411 18.585 19.000 -0.007 0.000 0.815 246 A HN 0.395 nan 8.150 nan 0.000 0.443 247 R N -0.153 120.338 120.500 -0.016 0.000 2.148 247 R HA -0.066 4.283 4.340 0.014 0.000 0.227 247 R C 0.614 176.904 176.300 -0.017 0.000 1.103 247 R CA 0.971 57.060 56.100 -0.019 0.000 0.983 247 R CB -0.393 29.890 30.300 -0.027 0.000 0.874 247 R HN 0.479 nan 8.270 nan 0.000 0.451 248 E N 2.430 122.620 120.200 -0.016 0.000 2.515 248 E HA 0.059 4.417 4.350 0.014 0.000 0.315 248 E C -0.465 176.128 176.600 -0.011 0.000 1.523 248 E CA 0.011 56.402 56.400 -0.014 0.000 1.704 248 E CB -0.887 28.805 29.700 -0.014 0.000 1.395 248 E HN 0.002 nan 8.360 nan 0.000 0.490 260 D N 2.754 123.183 120.400 0.049 0.000 2.371 260 D HA 0.277 4.926 4.640 0.014 0.000 0.242 260 D C 1.303 177.619 176.300 0.026 0.000 1.218 260 D CA -0.545 53.491 54.000 0.059 0.000 0.945 260 D CB 0.316 41.126 40.800 0.016 0.000 1.137 260 D HN 0.115 nan 8.370 nan 0.000 0.464 261 L N 0.880 122.120 121.223 0.027 0.000 2.079 261 L HA -0.075 4.273 4.340 0.014 0.000 0.210 261 L C 2.021 178.856 176.870 -0.058 0.000 1.081 261 L CA 1.496 56.336 54.840 0.000 0.000 0.752 261 L CB -0.796 41.266 42.059 0.005 0.000 0.896 261 L HN 0.663 nan 8.230 nan 0.000 0.433 262 L N -0.987 120.163 121.223 -0.120 0.000 2.017 262 L HA -0.091 4.258 4.340 0.014 0.000 0.208 262 L C 2.301 179.111 176.870 -0.100 0.000 1.073 262 L CA 1.731 56.485 54.840 -0.143 0.000 0.745 262 L CB -1.038 40.893 42.059 -0.213 0.000 0.894 262 L HN 0.455 nan 8.230 nan 0.000 0.432 263 G N -0.813 107.940 108.800 -0.078 0.000 2.421 263 G HA2 -0.241 3.727 3.960 0.014 0.000 0.216 263 G HA3 -0.241 3.727 3.960 0.014 0.000 0.216 263 G C 1.484 176.350 174.900 -0.057 0.000 1.171 263 G CA 0.620 45.683 45.100 -0.061 0.000 0.775 263 G HN 0.555 nan 8.290 nan 0.000 0.543 264 G N 0.843 109.620 108.800 -0.040 0.000 2.469 264 G HA2 -0.201 3.768 3.960 0.014 0.000 0.220 264 G HA3 -0.201 3.768 3.960 0.014 0.000 0.220 264 G C 1.765 176.626 174.900 -0.064 0.000 1.136 264 G CA 0.808 45.888 45.100 -0.032 0.000 0.759 264 G HN 0.435 nan 8.290 nan 0.000 0.562 265 L N -0.280 120.891 121.223 -0.086 0.000 2.156 265 L HA 0.096 4.444 4.340 0.014 0.000 0.208 265 L C 2.840 179.595 176.870 -0.192 0.000 1.095 265 L CA 0.213 54.967 54.840 -0.143 0.000 0.770 265 L CB -0.289 41.698 42.059 -0.119 0.000 0.914 265 L HN 0.209 nan 8.230 nan 0.000 0.439 266 L N -0.160 120.980 121.223 -0.138 0.000 2.046 266 L HA -0.215 4.134 4.340 0.014 0.000 0.208 266 L C 2.393 179.176 176.870 -0.146 0.000 1.077 266 L CA 1.384 56.145 54.840 -0.131 0.000 0.747 266 L CB -0.470 41.535 42.059 -0.091 0.000 0.896 266 L HN 0.203 nan 8.230 nan 0.000 0.432 267 K N 0.521 120.845 120.400 -0.127 0.000 2.442 267 K HA 0.018 4.347 4.320 0.014 0.000 0.198 267 K C 0.914 177.413 176.600 -0.169 0.000 1.044 267 K CA 0.329 56.549 56.287 -0.111 0.000 0.948 267 K CB -0.252 32.207 32.500 -0.068 0.000 0.762 267 K HN 0.248 nan 8.250 nan 0.000 0.472 268 A N 1.723 124.361 122.820 -0.304 0.000 2.511 268 A HA 0.259 4.588 4.320 0.014 0.000 0.242 268 A C 0.148 177.415 177.584 -0.529 0.000 1.069 268 A CA -0.305 51.377 52.037 -0.592 0.000 0.763 268 A CB 0.084 18.404 19.000 -1.133 0.000 1.001 268 A HN 0.086 nan 8.150 nan 0.000 0.498 269 V N 0.414 120.082 119.914 -0.410 0.000 2.760 269 V HA 0.644 4.773 4.120 0.014 0.000 0.309 269 V C -0.732 175.310 176.094 -0.086 0.000 1.077 269 V CA -1.143 61.019 62.300 -0.230 0.000 0.910 269 V CB 0.715 32.506 31.823 -0.053 0.000 1.008 269 V HN 0.732 nan 8.190 nan 0.000 0.424 270 Y N 1.843 122.189 120.300 0.077 0.000 2.260 270 Y HA 0.470 5.028 4.550 0.014 0.000 0.339 270 Y C 1.816 177.792 175.900 0.127 0.000 1.317 270 Y CA -0.209 57.989 58.100 0.163 0.000 1.514 270 Y CB 0.627 39.148 38.460 0.103 0.000 1.382 270 Y HN 0.723 nan 8.280 nan 0.000 0.581 271 R N 0.561 121.253 120.500 0.319 0.000 2.323 271 R HA -0.064 4.285 4.340 0.014 0.000 0.198 271 R C 0.158 176.535 176.300 0.128 0.000 0.988 271 R CA 1.122 57.326 56.100 0.174 0.000 1.041 271 R CB -0.156 30.224 30.300 0.134 0.000 0.926 271 R HN 0.813 nan 8.270 nan 0.000 0.476 272 D N -1.853 118.634 120.400 0.145 0.000 2.433 272 D HA 0.092 4.741 4.640 0.014 0.000 0.211 272 D C 0.514 176.868 176.300 0.090 0.000 1.114 272 D CA 0.461 54.514 54.000 0.090 0.000 0.837 272 D CB 0.556 41.390 40.800 0.055 0.000 0.984 272 D HN 0.129 nan 8.370 nan 0.000 0.505 273 G N 0.266 109.139 108.800 0.120 0.000 2.414 273 G HA2 -0.148 3.820 3.960 0.014 0.000 0.256 273 G HA3 -0.148 3.820 3.960 0.014 0.000 0.256 273 G C -0.216 174.748 174.900 0.106 0.000 1.128 273 G CA 0.075 45.231 45.100 0.093 0.000 0.944 273 G HN 0.421 nan 8.290 nan 0.000 0.500 274 T N -0.159 114.505 114.554 0.184 0.000 2.912 274 T HA 0.696 5.055 4.350 0.014 0.000 0.299 274 T C 0.235 175.073 174.700 0.229 0.000 1.052 274 T CA -0.866 61.365 62.100 0.219 0.000 0.996 274 T CB 1.791 70.807 68.868 0.246 0.000 1.070 274 T HN 0.544 nan 8.240 nan 0.000 0.465 275 R N 1.354 121.917 120.500 0.105 0.000 2.573 275 R HA 0.577 4.925 4.340 0.014 0.000 0.272 275 R C 0.089 176.413 176.300 0.040 0.000 1.009 275 R CA -0.879 55.200 56.100 -0.035 0.000 1.059 275 R CB 0.908 31.174 30.300 -0.056 0.000 1.112 275 R HN 0.489 nan 8.270 nan 0.000 0.517 276 M N 1.898 121.430 119.600 -0.113 0.000 2.219 276 M HA 0.055 4.543 4.480 0.014 0.000 0.353 276 M C 0.431 176.741 176.300 0.017 0.000 1.304 276 M CA 0.215 55.513 55.300 -0.003 0.000 1.115 276 M CB 0.946 33.459 32.600 -0.146 0.000 1.664 276 M HN 0.746 nan 8.290 nan 0.000 0.459 277 S N 3.039 118.784 115.700 0.075 0.000 2.614 277 S HA 0.222 4.700 4.470 0.014 0.000 0.265 277 S C 1.050 175.683 174.600 0.056 0.000 1.303 277 S CA -0.918 57.321 58.200 0.064 0.000 1.000 277 S CB 1.018 64.273 63.200 0.091 0.000 0.935 277 S HN 0.883 nan 8.310 nan 0.000 0.551 278 L N 0.774 122.027 121.223 0.051 0.000 2.051 278 L HA -0.233 4.116 4.340 0.014 0.000 0.214 278 L C 2.822 179.732 176.870 0.067 0.000 1.076 278 L CA 2.276 57.141 54.840 0.042 0.000 0.758 278 L CB -0.641 41.444 42.059 0.042 0.000 0.890 278 L HN 0.989 nan 8.230 nan 0.000 0.433 279 H N 0.169 119.249 119.070 0.016 0.000 2.319 279 H HA -0.224 4.340 4.556 0.014 0.000 0.299 279 H C 1.936 177.284 175.328 0.034 0.000 1.092 279 H CA 2.276 58.340 56.048 0.026 0.000 1.302 279 H CB 0.134 29.911 29.762 0.025 0.000 1.373 279 H HN 0.526 nan 8.280 nan 0.000 0.497 280 E N -0.117 120.095 120.200 0.021 0.000 2.107 280 E HA -0.083 4.275 4.350 0.014 0.000 0.191 280 E C 2.572 179.140 176.600 -0.054 0.000 0.982 280 E CA 0.921 57.307 56.400 -0.024 0.000 0.809 280 E CB 0.236 29.999 29.700 0.105 0.000 0.756 280 E HN 0.250 nan 8.360 nan 0.000 0.459 281 V N 1.178 121.068 119.914 -0.040 0.000 2.307 281 V HA -0.299 3.829 4.120 0.014 0.000 0.245 281 V C 2.551 178.615 176.094 -0.050 0.000 1.045 281 V CA 1.638 63.905 62.300 -0.055 0.000 1.024 281 V CB -0.468 31.319 31.823 -0.059 0.000 0.651 281 V HN 0.533 nan 8.190 nan 0.000 0.449 282 C N 1.133 120.405 119.300 -0.045 0.000 2.401 282 C HA -0.145 4.323 4.460 0.014 0.000 0.276 282 C C 2.969 177.950 174.990 -0.014 0.000 1.233 282 C CA 1.141 60.147 59.018 -0.019 0.000 1.753 282 C CB -1.587 26.146 27.740 -0.012 0.000 2.029 282 C HN 0.635 nan 8.230 nan 0.000 0.478 283 G N 0.397 109.145 108.800 -0.088 0.000 2.459 283 G HA2 -0.205 3.763 3.960 0.014 0.000 0.217 283 G HA3 -0.205 3.763 3.960 0.014 0.000 0.217 283 G C 1.560 176.444 174.900 -0.027 0.000 1.183 283 G CA 1.303 46.368 45.100 -0.058 0.000 0.776 283 G HN 0.444 nan 8.290 nan 0.000 0.552 284 M N 0.481 120.047 119.600 -0.056 0.000 2.080 284 M HA 0.032 4.520 4.480 0.014 0.000 0.260 284 M C 2.684 178.978 176.300 -0.009 0.000 1.068 284 M CA 0.962 56.225 55.300 -0.061 0.000 1.109 284 M CB -1.155 31.421 32.600 -0.039 0.000 1.342 284 M HN 0.251 nan 8.290 nan 0.000 0.405 285 I N -0.574 120.012 120.570 0.026 0.000 2.163 285 I HA -0.277 3.902 4.170 0.014 0.000 0.243 285 I C 2.415 178.652 176.117 0.200 0.000 1.085 285 I CA 1.057 62.410 61.300 0.088 0.000 1.347 285 I CB -0.615 37.420 38.000 0.059 0.000 1.044 285 I HN 0.033 nan 8.210 nan 0.000 0.408 286 V N 1.269 121.316 119.914 0.221 0.000 2.282 286 V HA -0.355 3.774 4.120 0.014 0.000 0.249 286 V C 2.766 179.060 176.094 0.334 0.000 1.057 286 V CA 2.192 64.675 62.300 0.306 0.000 1.032 286 V CB -1.139 30.822 31.823 0.229 0.000 0.645 286 V HN 0.530 nan 8.190 nan 0.000 0.447 287 A N -0.071 122.866 122.820 0.195 0.000 1.883 287 A HA -0.152 4.177 4.320 0.014 0.000 0.217 287 A C 2.455 180.137 177.584 0.162 0.000 1.186 287 A CA 2.304 54.379 52.037 0.063 0.000 0.624 287 A CB -0.932 17.741 19.000 -0.546 0.000 0.822 287 A HN 0.607 nan 8.150 nan 0.000 0.444 288 A N -0.933 121.945 122.820 0.097 0.000 1.908 288 A HA -0.167 4.161 4.320 0.014 0.000 0.218 288 A C 2.212 179.885 177.584 0.147 0.000 1.181 288 A CA 2.156 54.248 52.037 0.091 0.000 0.627 288 A CB -0.472 18.554 19.000 0.042 0.000 0.818 288 A HN 0.455 nan 8.150 nan 0.000 0.445 289 M N -1.999 117.738 119.600 0.228 0.000 2.156 289 M HA 0.029 4.518 4.480 0.014 0.000 0.264 289 M C 2.169 178.635 176.300 0.277 0.000 1.067 289 M CA 1.088 56.541 55.300 0.255 0.000 1.131 289 M CB -1.430 31.436 32.600 0.443 0.000 1.368 289 M HN 0.563 nan 8.290 nan 0.000 0.416 290 F N 1.667 121.749 119.950 0.220 0.000 2.069 290 F HA -0.178 4.357 4.527 0.013 0.000 0.298 290 F C 2.381 178.318 175.800 0.229 0.000 1.113 290 F CA 2.029 60.168 58.000 0.233 0.000 1.214 290 F CB -0.473 38.702 39.000 0.291 0.000 0.978 290 F HN 0.123 nan 8.300 nan 0.000 0.474 291 A N 0.407 123.377 122.820 0.249 0.000 1.917 291 A HA -0.123 4.205 4.320 0.014 0.000 0.219 291 A C 2.453 180.052 177.584 0.025 0.000 1.182 291 A CA 2.034 54.134 52.037 0.105 0.000 0.633 291 A CB -1.857 17.259 19.000 0.193 0.000 0.819 291 A HN 0.580 nan 8.150 nan 0.000 0.448 292 G N -1.345 107.496 108.800 0.068 0.000 2.394 292 G HA2 -0.144 3.825 3.960 0.014 0.000 0.214 292 G HA3 -0.144 3.825 3.960 0.014 0.000 0.214 292 G C 1.556 176.457 174.900 0.002 0.000 1.176 292 G CA 1.181 46.329 45.100 0.081 0.000 0.786 292 G HN 0.534 nan 8.290 nan 0.000 0.533 293 Q N 0.315 120.076 119.800 -0.064 0.000 2.047 293 Q HA -0.226 4.123 4.340 0.014 0.000 0.211 293 Q C 2.277 178.129 176.000 -0.247 0.000 1.005 293 Q CA 2.117 57.808 55.803 -0.188 0.000 0.866 293 Q CB -0.593 27.970 28.738 -0.291 0.000 0.938 293 Q HN 0.642 nan 8.270 nan 0.000 0.414 294 H N -1.250 117.729 119.070 -0.153 0.000 2.384 294 H HA 0.026 4.591 4.556 0.016 0.000 0.300 294 H C 2.139 177.425 175.328 -0.071 0.000 1.057 294 H CA 1.907 57.875 56.048 -0.133 0.000 1.370 294 H CB -0.321 29.315 29.762 -0.211 0.000 1.417 294 H HN 0.593 nan 8.280 nan 0.000 0.527 295 T N -1.389 113.199 114.554 0.056 0.000 2.777 295 T HA -0.061 4.297 4.350 0.014 0.000 0.266 295 T C 2.323 177.065 174.700 0.070 0.000 1.040 295 T CA 1.354 63.494 62.100 0.066 0.000 1.141 295 T CB -0.326 68.587 68.868 0.074 0.000 0.868 295 T HN 0.064 nan 8.240 nan 0.000 0.444 296 S N 0.946 116.678 115.700 0.052 0.000 2.377 296 S HA -0.031 4.447 4.470 0.014 0.000 0.223 296 S C 2.318 176.917 174.600 -0.002 0.000 1.030 296 S CA 1.345 59.570 58.200 0.043 0.000 0.970 296 S CB -0.832 62.387 63.200 0.032 0.000 0.830 296 S HN 0.711 nan 8.310 nan 0.000 0.473 297 T N 1.666 116.194 114.554 -0.044 0.000 2.881 297 T HA 0.028 4.386 4.350 0.014 0.000 0.270 297 T C 1.559 176.216 174.700 -0.072 0.000 1.068 297 T CA 0.923 62.972 62.100 -0.085 0.000 1.131 297 T CB -0.403 68.390 68.868 -0.126 0.000 0.871 297 T HN 0.301 nan 8.240 nan 0.000 0.479 298 I N 0.387 120.947 120.570 -0.016 0.000 2.339 298 I HA -0.048 4.130 4.170 0.014 0.000 0.245 298 I C 2.776 178.963 176.117 0.117 0.000 1.096 298 I CA 1.041 62.341 61.300 -0.001 0.000 1.408 298 I CB -0.455 37.602 38.000 0.095 0.000 1.092 298 I HN 0.192 nan 8.210 nan 0.000 0.423 299 T N 0.191 114.838 114.554 0.155 0.000 2.759 299 T HA -0.179 4.179 4.350 0.014 0.000 0.269 299 T C 1.883 176.670 174.700 0.145 0.000 1.042 299 T CA 2.099 64.314 62.100 0.192 0.000 1.140 299 T CB -0.331 68.617 68.868 0.134 0.000 0.864 299 T HN 0.353 nan 8.240 nan 0.000 0.455 300 T N 1.631 116.218 114.554 0.054 0.000 2.777 300 T HA -0.060 4.299 4.350 0.014 0.000 0.266 300 T C 2.456 177.143 174.700 -0.023 0.000 1.040 300 T CA 1.288 63.394 62.100 0.010 0.000 1.141 300 T CB -0.344 68.496 68.868 -0.048 0.000 0.868 300 T HN 0.309 nan 8.240 nan 0.000 0.444 301 S N 0.339 115.985 115.700 -0.089 0.000 2.348 301 S HA -0.114 4.365 4.470 0.014 0.000 0.221 301 S C 1.701 176.196 174.600 -0.175 0.000 1.033 301 S CA 1.180 59.260 58.200 -0.200 0.000 1.010 301 S CB -0.592 62.407 63.200 -0.334 0.000 0.891 301 S HN 0.607 nan 8.310 nan 0.000 0.442 302 W N 1.874 123.114 121.300 -0.101 0.000 2.318 302 W HA -0.176 4.491 4.660 0.012 0.000 0.313 302 W C 2.960 179.402 176.519 -0.130 0.000 1.221 302 W CA 1.049 58.308 57.345 -0.144 0.000 1.266 302 W CB -0.572 28.882 29.460 -0.009 0.000 1.150 302 W HN 0.210 nan 8.180 nan 0.000 0.496 303 S N 0.171 116.019 115.700 0.246 0.000 2.348 303 S HA -0.249 4.230 4.470 0.014 0.000 0.221 303 S C 1.722 176.361 174.600 0.064 0.000 1.033 303 S CA 1.718 60.027 58.200 0.182 0.000 1.010 303 S CB -0.652 62.655 63.200 0.177 0.000 0.891 303 S HN 0.222 nan 8.310 nan 0.000 0.442 304 M N 0.664 120.301 119.600 0.062 0.000 2.202 304 M HA -0.077 4.412 4.480 0.014 0.000 0.262 304 M C 1.882 178.191 176.300 0.015 0.000 1.063 304 M CA 1.196 56.553 55.300 0.095 0.000 1.097 304 M CB -0.580 31.958 32.600 -0.104 0.000 1.382 304 M HN 0.266 nan 8.290 nan 0.000 0.413 305 L N -1.282 119.874 121.223 -0.112 0.000 2.072 305 L HA -0.192 4.157 4.340 0.014 0.000 0.205 305 L C 2.648 179.404 176.870 -0.190 0.000 1.079 305 L CA 0.872 55.611 54.840 -0.169 0.000 0.752 305 L CB -0.912 40.989 42.059 -0.263 0.000 0.906 305 L HN 0.338 nan 8.230 nan 0.000 0.436 306 H N 0.260 119.169 119.070 -0.269 0.000 2.256 306 H HA -0.142 4.422 4.556 0.014 0.000 0.299 306 H C 2.407 177.545 175.328 -0.317 0.000 1.071 306 H CA 1.625 57.336 56.048 -0.562 0.000 1.280 306 H CB -0.574 28.175 29.762 -1.687 0.000 1.370 306 H HN 0.234 nan 8.280 nan 0.000 0.490 307 L N 0.337 121.461 121.223 -0.165 0.000 2.137 307 L HA -0.234 4.114 4.340 0.014 0.000 0.213 307 L C 2.827 179.794 176.870 0.160 0.000 1.085 307 L CA 1.123 55.984 54.840 0.035 0.000 0.760 307 L CB -0.375 41.639 42.059 -0.074 0.000 0.893 307 L HN 0.244 nan 8.230 nan 0.000 0.434 308 M N -1.307 118.404 119.600 0.185 0.000 2.319 308 M HA -0.118 4.370 4.480 0.014 0.000 0.265 308 M C 0.830 177.241 176.300 0.185 0.000 1.068 308 M CA 0.807 56.255 55.300 0.246 0.000 1.118 308 M CB 0.017 32.728 32.600 0.185 0.000 1.395 308 M HN 0.205 nan 8.290 nan 0.000 0.435 309 H N 0.632 119.751 119.070 0.080 0.000 2.722 309 H HA 0.102 4.667 4.556 0.014 0.000 0.328 309 H C -2.006 173.385 175.328 0.106 0.000 1.067 309 H CA -1.135 54.959 56.048 0.078 0.000 1.447 309 H CB 1.012 30.811 29.762 0.061 0.000 1.469 309 H HN -0.008 nan 8.280 nan 0.000 0.544 310 P HA -0.179 nan 4.420 nan 0.000 0.219 310 P C 1.163 178.598 177.300 0.225 0.000 1.146 310 P CA 1.221 64.369 63.100 0.081 0.000 0.808 310 P CB 0.256 31.936 31.700 -0.034 0.000 0.779 311 K N -0.168 120.529 120.400 0.495 0.000 2.209 311 K HA -0.068 4.261 4.320 0.014 0.000 0.204 311 K C 0.797 177.574 176.600 0.295 0.000 1.048 311 K CA 1.188 57.692 56.287 0.361 0.000 0.940 311 K CB -0.489 32.192 32.500 0.302 0.000 0.729 311 K HN 0.038 nan 8.250 nan 0.000 0.451 312 N N 0.354 119.265 118.700 0.352 0.000 2.380 312 N HA 0.003 4.752 4.740 0.014 0.000 0.255 312 N C 0.428 176.125 175.510 0.311 0.000 1.158 312 N CA 0.032 53.349 53.050 0.446 0.000 0.878 312 N CB 0.930 39.753 38.487 0.559 0.000 1.138 312 N HN 0.084 nan 8.380 nan 0.000 0.509 313 K N 1.955 122.456 120.400 0.170 0.000 2.032 313 K HA -0.113 4.215 4.320 0.014 0.000 0.209 313 K C 1.836 178.458 176.600 0.036 0.000 1.048 313 K CA 1.433 57.781 56.287 0.103 0.000 0.927 313 K CB 0.047 32.579 32.500 0.053 0.000 0.712 313 K HN 0.090 nan 8.250 nan 0.000 0.441 314 K N -0.521 119.809 120.400 -0.117 0.000 2.059 314 K HA -0.209 4.120 4.320 0.014 0.000 0.212 314 K C 1.928 178.398 176.600 -0.218 0.000 1.050 314 K CA 2.193 58.298 56.287 -0.303 0.000 0.927 314 K CB -0.423 31.705 32.500 -0.620 0.000 0.714 314 K HN 0.369 nan 8.250 nan 0.000 0.447 315 W N 0.619 122.042 121.300 0.206 0.000 2.436 315 W HA -0.082 4.586 4.660 0.014 0.000 0.284 315 W C 1.998 178.708 176.519 0.319 0.000 1.225 315 W CA -0.367 57.187 57.345 0.347 0.000 1.271 315 W CB -0.242 29.558 29.460 0.566 0.000 1.114 315 W HN 0.163 nan 8.180 nan 0.000 0.559 316 L N 0.879 122.341 121.223 0.399 0.000 2.093 316 L HA -0.161 4.188 4.340 0.014 0.000 0.208 316 L C 1.675 178.695 176.870 0.250 0.000 1.085 316 L CA 1.994 56.995 54.840 0.269 0.000 0.755 316 L CB -0.930 41.254 42.059 0.208 0.000 0.904 316 L HN -0.159 nan 8.230 nan 0.000 0.435 317 D N 0.011 120.498 120.400 0.144 0.000 2.084 317 D HA -0.191 4.458 4.640 0.014 0.000 0.194 317 D C 2.051 178.381 176.300 0.050 0.000 0.990 317 D CA 1.448 55.492 54.000 0.074 0.000 0.826 317 D CB -0.103 40.686 40.800 -0.018 0.000 0.971 317 D HN 0.400 nan 8.370 nan 0.000 0.453 318 K N 0.079 120.448 120.400 -0.051 0.000 2.283 318 K HA -0.063 4.265 4.320 0.014 0.000 0.202 318 K C 2.018 178.526 176.600 -0.153 0.000 1.048 318 K CA 0.100 56.241 56.287 -0.243 0.000 0.948 318 K CB 0.012 32.139 32.500 -0.621 0.000 0.742 318 K HN 0.070 nan 8.250 nan 0.000 0.458 319 L N 0.616 121.912 121.223 0.121 0.000 2.072 319 L HA -0.121 4.227 4.340 0.014 0.000 0.205 319 L C 2.155 179.079 176.870 0.088 0.000 1.079 319 L CA 1.773 56.755 54.840 0.236 0.000 0.752 319 L CB -0.359 41.830 42.059 0.216 0.000 0.906 319 L HN 0.220 nan 8.230 nan 0.000 0.436 320 H N -0.409 118.707 119.070 0.077 0.000 2.395 320 H HA -0.136 4.428 4.556 0.014 0.000 0.299 320 H C 2.108 177.448 175.328 0.021 0.000 1.070 320 H CA 1.468 57.558 56.048 0.069 0.000 1.356 320 H CB 0.231 30.031 29.762 0.063 0.000 1.401 320 H HN 0.337 nan 8.280 nan 0.000 0.524 321 K N 1.039 121.498 120.400 0.098 0.000 2.127 321 K HA -0.189 4.140 4.320 0.014 0.000 0.208 321 K C 1.991 178.569 176.600 -0.036 0.000 1.047 321 K CA 1.605 57.895 56.287 0.004 0.000 0.927 321 K CB 0.137 32.609 32.500 -0.047 0.000 0.716 321 K HN 0.334 nan 8.250 nan 0.000 0.450 322 E N -0.206 119.993 120.200 -0.001 0.000 2.112 322 E HA -0.086 4.273 4.350 0.014 0.000 0.190 322 E C 1.699 178.243 176.600 -0.094 0.000 0.979 322 E CA 1.305 57.698 56.400 -0.012 0.000 0.814 322 E CB 0.145 29.930 29.700 0.140 0.000 0.762 322 E HN 0.551 nan 8.360 nan 0.000 0.460 323 I N -2.637 117.962 120.570 0.048 0.000 4.025 323 I HA 0.189 4.367 4.170 0.014 0.000 0.336 323 I C 0.609 176.810 176.117 0.140 0.000 1.390 323 I CA -0.025 61.421 61.300 0.242 0.000 1.099 323 I CB 0.473 38.646 38.000 0.288 0.000 1.049 323 I HN -0.256 nan 8.210 nan 0.000 0.394 324 D N 2.195 122.614 120.400 0.032 0.000 2.162 324 D HA -0.088 4.561 4.640 0.014 0.000 0.203 324 D C 1.737 178.040 176.300 0.005 0.000 0.967 324 D CA 1.242 55.286 54.000 0.072 0.000 0.840 324 D CB 0.084 40.938 40.800 0.090 0.000 0.972 324 D HN 0.504 nan 8.370 nan 0.000 0.482 325 E N -0.607 119.510 120.200 -0.139 0.000 2.481 325 E HA 0.029 4.387 4.350 0.014 0.000 0.195 325 E C 0.019 176.557 176.600 -0.104 0.000 1.047 325 E CA -0.149 56.163 56.400 -0.146 0.000 0.867 325 E CB 0.134 29.704 29.700 -0.216 0.000 0.858 325 E HN 0.277 nan 8.360 nan 0.000 0.513 326 F N 2.451 122.432 119.950 0.050 0.000 2.429 326 F HA 0.144 4.679 4.527 0.014 0.000 0.348 326 F C -1.427 174.404 175.800 0.051 0.000 1.109 326 F CA -2.513 55.516 58.000 0.048 0.000 1.232 326 F CB 0.371 39.400 39.000 0.049 0.000 1.157 326 F HN -0.073 nan 8.300 nan 0.000 0.564 327 P HA 0.074 nan 4.420 nan 0.000 0.274 327 P C -0.068 177.314 177.300 0.137 0.000 1.256 327 P CA -0.219 62.975 63.100 0.157 0.000 0.795 327 P CB 0.774 32.549 31.700 0.124 0.000 1.038 328 A N 0.115 122.997 122.820 0.103 0.000 2.019 328 A HA -0.143 4.186 4.320 0.014 0.000 0.219 328 A C 1.111 178.741 177.584 0.077 0.000 1.164 328 A CA 1.481 53.572 52.037 0.091 0.000 0.644 328 A CB -0.758 18.287 19.000 0.076 0.000 0.805 328 A HN 0.509 nan 8.150 nan 0.000 0.449 329 Q N 0.151 119.992 119.800 0.069 0.000 2.398 329 Q HA 0.591 4.939 4.340 0.014 0.000 0.251 329 Q C -0.774 175.248 176.000 0.036 0.000 0.999 329 Q CA 0.112 55.947 55.803 0.054 0.000 0.874 329 Q CB 0.951 29.720 28.738 0.052 0.000 1.215 329 Q HN 0.514 nan 8.270 nan 0.000 0.470 330 L N 2.536 123.763 121.223 0.007 0.000 2.418 330 L HA 0.434 4.783 4.340 0.014 0.000 0.265 330 L C 0.547 177.401 176.870 -0.027 0.000 1.143 330 L CA -0.656 54.150 54.840 -0.056 0.000 0.809 330 L CB 0.548 42.537 42.059 -0.118 0.000 1.124 330 L HN 0.648 nan 8.230 nan 0.000 0.456 331 N N 0.209 118.882 118.700 -0.044 0.000 2.469 331 N HA 0.064 4.812 4.740 0.014 0.000 0.286 331 N C 0.417 175.949 175.510 0.037 0.000 1.275 331 N CA -0.868 52.199 53.050 0.028 0.000 0.790 331 N CB 0.545 39.068 38.487 0.060 0.000 1.446 331 N HN 0.630 nan 8.380 nan 0.000 0.501 332 Y N 0.632 120.928 120.300 -0.007 0.000 2.096 332 Y HA -0.321 4.237 4.550 0.014 0.000 0.278 332 Y C 1.011 176.907 175.900 -0.008 0.000 1.192 332 Y CA 2.449 60.555 58.100 0.010 0.000 1.143 332 Y CB -0.252 38.235 38.460 0.045 0.000 0.963 332 Y HN 0.530 nan 8.280 nan 0.000 0.505 333 D N 0.074 120.555 120.400 0.134 0.000 2.117 333 D HA -0.194 4.455 4.640 0.014 0.000 0.197 333 D C 1.807 178.043 176.300 -0.107 0.000 0.987 333 D CA 1.417 55.434 54.000 0.029 0.000 0.829 333 D CB -0.531 40.351 40.800 0.136 0.000 0.961 333 D HN 0.439 nan 8.370 nan 0.000 0.460 334 N N 0.170 118.780 118.700 -0.149 0.000 2.069 334 N HA -0.116 4.632 4.740 0.014 0.000 0.191 334 N C 1.941 177.222 175.510 -0.381 0.000 1.031 334 N CA 0.653 53.493 53.050 -0.351 0.000 0.852 334 N CB -0.364 37.739 38.487 -0.641 0.000 1.018 334 N HN 0.117 nan 8.380 nan 0.000 0.423 335 V N 0.452 120.169 119.914 -0.327 0.000 2.446 335 V HA -0.040 4.089 4.120 0.014 0.000 0.244 335 V C 2.194 178.149 176.094 -0.231 0.000 1.039 335 V CA 0.967 63.109 62.300 -0.263 0.000 1.045 335 V CB -0.284 31.396 31.823 -0.238 0.000 0.681 335 V HN 0.154 nan 8.190 nan 0.000 0.459 336 M N 0.087 119.474 119.600 -0.355 0.000 2.200 336 M HA -0.052 4.436 4.480 0.014 0.000 0.265 336 M C 0.994 177.179 176.300 -0.192 0.000 1.066 336 M CA 1.791 56.870 55.300 -0.367 0.000 1.127 336 M CB -0.255 31.841 32.600 -0.840 0.000 1.379 336 M HN 0.247 nan 8.290 nan 0.000 0.420 337 D N -1.258 119.057 120.400 -0.142 0.000 2.520 337 D HA 0.154 4.802 4.640 0.014 0.000 0.223 337 D C 0.163 176.478 176.300 0.025 0.000 1.186 337 D CA 0.232 54.209 54.000 -0.037 0.000 0.821 337 D CB 0.397 41.194 40.800 -0.004 0.000 1.072 337 D HN 0.421 nan 8.370 nan 0.000 0.518 338 E N -0.073 120.153 120.200 0.042 0.000 2.921 338 E HA 0.285 4.644 4.350 0.014 0.000 0.203 338 E C 0.063 176.812 176.600 0.248 0.000 0.975 338 E CA 0.039 56.545 56.400 0.178 0.000 1.225 338 E CB 1.092 30.978 29.700 0.310 0.000 1.048 338 E HN 0.023 nan 8.360 nan 0.000 0.477 339 M N 1.581 121.252 119.600 0.118 0.000 3.053 339 M HA 0.200 4.688 4.480 0.014 0.000 0.293 339 M C -2.192 174.160 176.300 0.087 0.000 1.470 339 M CA -1.425 53.955 55.300 0.134 0.000 0.582 339 M CB 1.198 33.836 32.600 0.063 0.000 1.435 339 M HN -0.102 nan 8.290 nan 0.000 0.451 340 P HA -0.130 nan 4.420 nan 0.000 0.215 340 P C 1.374 178.726 177.300 0.087 0.000 1.157 340 P CA 1.282 64.426 63.100 0.073 0.000 0.859 340 P CB 0.041 31.792 31.700 0.084 0.000 0.786 341 F N 1.497 121.452 119.950 0.009 0.000 2.171 341 F HA -0.055 4.481 4.527 0.015 0.000 0.300 341 F C 2.345 178.142 175.800 -0.004 0.000 1.090 341 F CA 1.398 59.398 58.000 -0.001 0.000 1.293 341 F CB -0.984 38.041 39.000 0.041 0.000 1.013 341 F HN -0.094 nan 8.300 nan 0.000 0.486 342 A N -0.019 122.814 122.820 0.021 0.000 1.908 342 A HA -0.292 4.037 4.320 0.014 0.000 0.218 342 A C 2.229 179.734 177.584 -0.132 0.000 1.181 342 A CA 1.989 53.990 52.037 -0.059 0.000 0.627 342 A CB -1.095 17.936 19.000 0.052 0.000 0.818 342 A HN 0.584 nan 8.150 nan 0.000 0.445 343 E N -0.504 119.635 120.200 -0.102 0.000 2.106 343 E HA -0.189 4.169 4.350 0.014 0.000 0.192 343 E C 2.234 178.723 176.600 -0.184 0.000 0.984 343 E CA 0.902 57.239 56.400 -0.105 0.000 0.806 343 E CB -0.093 29.562 29.700 -0.075 0.000 0.750 343 E HN 0.597 nan 8.360 nan 0.000 0.458 344 R N -0.182 120.151 120.500 -0.278 0.000 2.081 344 R HA -0.141 4.208 4.340 0.014 0.000 0.235 344 R C 2.573 178.570 176.300 -0.505 0.000 1.131 344 R CA 1.570 57.430 56.100 -0.400 0.000 0.960 344 R CB -0.509 29.523 30.300 -0.447 0.000 0.856 344 R HN 0.344 nan 8.270 nan 0.000 0.436 345 C N -0.119 118.853 119.300 -0.547 0.000 2.413 345 C HA -0.090 4.379 4.460 0.014 0.000 0.276 345 C C 2.701 177.668 174.990 -0.038 0.000 1.236 345 C CA 0.521 59.349 59.018 -0.315 0.000 1.735 345 C CB -0.734 26.938 27.740 -0.114 0.000 2.031 345 C HN 0.303 nan 8.230 nan 0.000 0.474 346 V N 0.533 120.416 119.914 -0.051 0.000 2.358 346 V HA -0.206 3.922 4.120 0.014 0.000 0.246 346 V C 2.656 178.743 176.094 -0.011 0.000 1.047 346 V CA 2.015 64.334 62.300 0.032 0.000 1.035 346 V CB -0.734 31.113 31.823 0.039 0.000 0.658 346 V HN 0.486 nan 8.190 nan 0.000 0.452 347 R N 0.042 120.467 120.500 -0.125 0.000 2.080 347 R HA -0.254 4.095 4.340 0.014 0.000 0.236 347 R C 2.408 178.519 176.300 -0.316 0.000 1.137 347 R CA 2.197 58.153 56.100 -0.239 0.000 0.943 347 R CB -0.253 29.810 30.300 -0.396 0.000 0.846 347 R HN 0.550 nan 8.270 nan 0.000 0.431 348 E N -0.023 119.935 120.200 -0.404 0.000 2.153 348 E HA -0.113 4.245 4.350 0.014 0.000 0.194 348 E C 1.680 178.120 176.600 -0.266 0.000 0.988 348 E CA 1.888 57.973 56.400 -0.526 0.000 0.811 348 E CB -0.026 29.086 29.700 -0.981 0.000 0.746 348 E HN 0.220 nan 8.360 nan 0.000 0.466 349 S N -0.224 115.510 115.700 0.057 0.000 2.383 349 S HA -0.046 4.432 4.470 0.014 0.000 0.227 349 S C 1.905 176.500 174.600 -0.009 0.000 1.026 349 S CA 1.113 59.439 58.200 0.210 0.000 0.981 349 S CB -0.225 63.193 63.200 0.364 0.000 0.818 349 S HN 0.313 nan 8.310 nan 0.000 0.472 350 I N 0.929 121.485 120.570 -0.023 0.000 2.353 350 I HA -0.098 4.081 4.170 0.014 0.000 0.248 350 I C 2.762 178.809 176.117 -0.117 0.000 1.119 350 I CA 0.810 62.079 61.300 -0.052 0.000 1.417 350 I CB -0.265 37.713 38.000 -0.036 0.000 1.078 350 I HN 0.181 nan 8.210 nan 0.000 0.421 351 R N 1.347 121.738 120.500 -0.182 0.000 2.070 351 R HA -0.184 4.164 4.340 0.014 0.000 0.232 351 R C 2.508 178.525 176.300 -0.471 0.000 1.138 351 R CA 1.710 57.493 56.100 -0.529 0.000 0.936 351 R CB -0.290 29.626 30.300 -0.641 0.000 0.839 351 R HN 0.247 nan 8.270 nan 0.000 0.429 352 R N 0.013 120.290 120.500 -0.372 0.000 2.081 352 R HA -0.093 4.255 4.340 0.014 0.000 0.235 352 R C -0.230 175.946 176.300 -0.206 0.000 1.131 352 R CA 1.796 57.712 56.100 -0.306 0.000 0.960 352 R CB 0.129 30.307 30.300 -0.203 0.000 0.856 352 R HN 0.170 nan 8.270 nan 0.000 0.436 353 D N 1.398 121.610 120.400 -0.313 0.000 2.513 353 D HA 0.217 4.866 4.640 0.014 0.000 0.295 353 D C -2.551 173.639 176.300 -0.183 0.000 1.202 353 D CA -1.376 52.402 54.000 -0.370 0.000 0.849 353 D CB 1.575 41.705 40.800 -1.116 0.000 1.116 353 D HN 0.248 nan 8.370 nan 0.000 0.502 354 P HA 0.057 nan 4.420 nan 0.000 0.263 354 P C -1.711 175.618 177.300 0.048 0.000 1.195 354 P CA -0.823 62.280 63.100 0.005 0.000 0.762 354 P CB 1.129 32.869 31.700 0.066 0.000 0.799 355 P HA -0.066 nan 4.420 nan 0.000 0.217 355 P C 0.553 177.902 177.300 0.082 0.000 1.150 355 P CA 1.241 64.401 63.100 0.100 0.000 0.832 355 P CB 0.385 32.136 31.700 0.085 0.000 0.787 356 L N 1.148 122.400 121.223 0.050 0.000 2.268 356 L HA 0.124 4.473 4.340 0.014 0.000 0.289 356 L C 1.949 178.861 176.870 0.070 0.000 1.064 356 L CA -0.597 54.281 54.840 0.064 0.000 0.824 356 L CB 1.009 43.102 42.059 0.056 0.000 1.202 356 L HN -0.079 nan 8.230 nan 0.000 0.433 357 L N 3.848 125.129 121.223 0.098 0.000 1.955 357 L HA -0.035 4.313 4.340 0.014 0.000 0.213 357 L C 0.781 177.696 176.870 0.076 0.000 1.072 357 L CA 2.029 56.928 54.840 0.098 0.000 0.755 357 L CB 0.049 42.177 42.059 0.115 0.000 0.888 357 L HN 0.593 nan 8.230 nan 0.000 0.432 358 M N -1.587 118.076 119.600 0.106 0.000 2.658 358 M HA 0.389 4.877 4.480 0.014 0.000 0.295 358 M C -0.942 175.437 176.300 0.130 0.000 1.248 358 M CA -0.731 54.621 55.300 0.087 0.000 0.843 358 M CB 2.543 35.212 32.600 0.115 0.000 1.749 358 M HN -0.096 nan 8.290 nan 0.000 0.464 359 V N -0.280 119.697 119.914 0.106 0.000 2.656 359 V HA 0.766 4.894 4.120 0.014 0.000 0.307 359 V C -0.938 175.296 176.094 0.233 0.000 1.051 359 V CA -0.689 61.753 62.300 0.236 0.000 0.893 359 V CB 1.791 33.799 31.823 0.308 0.000 0.999 359 V HN 0.950 nan 8.190 nan 0.000 0.426 360 M N 3.919 123.671 119.600 0.253 0.000 2.644 360 M HA 0.777 5.266 4.480 0.014 0.000 0.304 360 M C -0.502 175.791 176.300 -0.013 0.000 1.215 360 M CA -0.599 54.764 55.300 0.106 0.000 0.871 360 M CB 3.111 35.677 32.600 -0.058 0.000 1.740 360 M HN 0.693 nan 8.290 nan 0.000 0.464 361 R N 0.859 121.331 120.500 -0.046 0.000 2.643 361 R HA 0.547 4.895 4.340 0.014 0.000 0.269 361 R C -1.613 174.612 176.300 -0.125 0.000 1.037 361 R CA -0.877 55.131 56.100 -0.155 0.000 0.894 361 R CB 2.515 32.669 30.300 -0.243 0.000 1.238 361 R HN 0.698 nan 8.270 nan 0.000 0.459 362 M N 2.693 122.216 119.600 -0.128 0.000 2.162 362 M HA 0.214 4.702 4.480 0.014 0.000 0.356 362 M C -1.082 175.173 176.300 -0.075 0.000 1.303 362 M CA -0.134 55.113 55.300 -0.089 0.000 1.116 362 M CB 1.180 33.736 32.600 -0.073 0.000 1.632 362 M HN 0.310 nan 8.290 nan 0.000 0.469 363 V N 7.887 127.766 119.914 -0.060 0.000 2.405 363 V HA 0.132 4.260 4.120 0.014 0.000 0.264 363 V C 0.962 177.034 176.094 -0.036 0.000 1.048 363 V CA 0.031 62.300 62.300 -0.051 0.000 0.966 363 V CB -0.069 31.732 31.823 -0.038 0.000 1.015 363 V HN 0.924 nan 8.190 nan 0.000 0.477 364 K N 3.219 123.599 120.400 -0.034 0.000 2.242 364 K HA 0.395 4.724 4.320 0.014 0.000 0.200 364 K C 0.695 177.285 176.600 -0.016 0.000 1.050 364 K CA 0.865 57.141 56.287 -0.018 0.000 0.981 364 K CB 0.542 33.037 32.500 -0.008 0.000 0.795 364 K HN 0.737 nan 8.250 nan 0.000 0.477 365 A N 1.164 123.971 122.820 -0.021 0.000 2.479 365 A HA 0.349 4.678 4.320 0.014 0.000 0.296 365 A C -0.978 176.597 177.584 -0.015 0.000 1.121 365 A CA -0.798 51.230 52.037 -0.016 0.000 0.743 365 A CB 1.025 20.016 19.000 -0.015 0.000 1.323 365 A HN -0.028 nan 8.150 nan 0.000 0.415 366 E N 0.349 120.544 120.200 -0.008 0.000 2.452 366 E HA 0.288 4.646 4.350 0.014 0.000 0.261 366 E C -0.154 176.444 176.600 -0.003 0.000 0.987 366 E CA 0.357 56.756 56.400 -0.002 0.000 0.926 366 E CB 0.883 30.584 29.700 0.002 0.000 0.934 366 E HN 0.924 nan 8.360 nan 0.000 0.452 367 V N -0.243 119.673 119.914 0.003 0.000 2.789 367 V HA 0.493 4.621 4.120 0.014 0.000 0.311 367 V C -0.461 175.648 176.094 0.025 0.000 1.073 367 V CA -1.281 61.023 62.300 0.007 0.000 0.921 367 V CB 2.060 33.881 31.823 -0.004 0.000 1.009 367 V HN 0.355 nan 8.190 nan 0.000 0.426 368 K N 2.870 123.288 120.400 0.029 0.000 2.276 368 K HA 0.694 5.022 4.320 0.014 0.000 0.283 368 K C -0.959 175.677 176.600 0.061 0.000 1.044 368 K CA -0.182 56.131 56.287 0.044 0.000 0.944 368 K CB 1.156 33.677 32.500 0.035 0.000 1.012 368 K HN 0.785 nan 8.250 nan 0.000 0.472 369 V N 5.019 124.986 119.914 0.087 0.000 2.462 369 V HA 0.463 4.592 4.120 0.014 0.000 0.288 369 V C 0.839 177.026 176.094 0.155 0.000 1.020 369 V CA -0.113 62.247 62.300 0.100 0.000 0.857 369 V CB 0.557 32.425 31.823 0.075 0.000 1.013 369 V HN 1.026 nan 8.190 nan 0.000 0.431 370 G N 5.307 114.181 108.800 0.123 0.000 2.634 370 G HA2 -0.361 3.607 3.960 0.014 0.000 0.318 370 G HA3 -0.361 3.607 3.960 0.014 0.000 0.318 370 G C 1.227 176.193 174.900 0.111 0.000 1.207 370 G CA 1.172 46.352 45.100 0.135 0.000 0.987 370 G HN 1.230 nan 8.290 nan 0.000 0.547 371 S N -0.524 115.253 115.700 0.127 0.000 2.470 371 S HA 0.364 4.843 4.470 0.014 0.000 0.222 371 S C 1.188 175.707 174.600 -0.135 0.000 1.024 371 S CA 1.188 59.333 58.200 -0.093 0.000 0.931 371 S CB 0.002 63.024 63.200 -0.297 0.000 0.791 371 S HN 0.618 nan 8.310 nan 0.000 0.513 372 Y N 1.367 121.671 120.300 0.006 0.000 2.378 372 Y HA 0.689 5.248 4.550 0.015 0.000 0.351 372 Y C 0.454 176.358 175.900 0.006 0.000 1.351 372 Y CA -1.468 56.637 58.100 0.008 0.000 1.616 372 Y CB 0.103 38.570 38.460 0.012 0.000 1.622 372 Y HN -0.103 nan 8.280 nan 0.000 0.568 373 V N 0.060 120.091 119.914 0.196 0.000 3.120 373 V HA 0.518 4.647 4.120 0.014 0.000 0.303 373 V C -1.255 174.886 176.094 0.079 0.000 1.238 373 V CA -1.158 61.203 62.300 0.101 0.000 1.008 373 V CB 2.129 33.987 31.823 0.058 0.000 1.064 373 V HN 0.589 nan 8.190 nan 0.000 0.434 374 V N 1.435 121.377 119.914 0.046 0.000 2.448 374 V HA 0.817 4.945 4.120 0.014 0.000 0.295 374 V C -2.627 173.475 176.094 0.013 0.000 1.025 374 V CA -2.076 60.239 62.300 0.025 0.000 0.859 374 V CB 1.677 33.505 31.823 0.009 0.000 0.988 374 V HN 0.733 nan 8.190 nan 0.000 0.431 375 P HA 0.304 nan 4.420 nan 0.000 0.281 375 P C -0.599 176.698 177.300 -0.005 0.000 1.264 375 P CA -0.696 62.406 63.100 0.004 0.000 0.824 375 P CB 1.119 32.823 31.700 0.007 0.000 1.092 376 K N 0.124 120.520 120.400 -0.007 0.000 2.440 376 K HA 0.181 4.509 4.320 0.014 0.000 0.270 376 K C 1.069 177.661 176.600 -0.015 0.000 0.980 376 K CA 1.044 57.324 56.287 -0.012 0.000 0.953 376 K CB -0.724 31.771 32.500 -0.009 0.000 0.925 376 K HN 0.779 nan 8.250 nan 0.000 0.497 377 G N 2.309 111.097 108.800 -0.020 0.000 2.299 377 G HA2 -0.223 3.745 3.960 0.014 0.000 0.237 377 G HA3 -0.223 3.745 3.960 0.014 0.000 0.237 377 G C -0.264 174.618 174.900 -0.030 0.000 1.027 377 G CA 0.330 45.416 45.100 -0.023 0.000 0.619 377 G HN 0.734 nan 8.290 nan 0.000 0.513 378 D N 0.352 120.735 120.400 -0.028 0.000 2.384 378 D HA 0.563 5.212 4.640 0.014 0.000 0.244 378 D C 0.391 176.665 176.300 -0.044 0.000 1.251 378 D CA 0.056 54.036 54.000 -0.033 0.000 0.961 378 D CB 0.664 41.449 40.800 -0.025 0.000 1.116 378 D HN 0.170 nan 8.370 nan 0.000 0.484 379 I N 0.943 121.483 120.570 -0.051 0.000 2.362 379 I HA 0.305 4.484 4.170 0.014 0.000 0.289 379 I C -0.193 175.898 176.117 -0.043 0.000 0.994 379 I CA -0.426 60.839 61.300 -0.058 0.000 1.158 379 I CB 1.337 39.290 38.000 -0.079 0.000 1.315 379 I HN 0.214 nan 8.210 nan 0.000 0.451 380 I N 5.970 126.537 120.570 -0.004 0.000 2.336 380 I HA 0.760 4.938 4.170 0.014 0.000 0.292 380 I C -0.148 176.065 176.117 0.160 0.000 0.991 380 I CA -0.086 61.249 61.300 0.059 0.000 1.227 380 I CB 0.777 38.849 38.000 0.121 0.000 1.366 380 I HN 0.723 nan 8.210 nan 0.000 0.466 381 A N 6.401 129.203 122.820 -0.030 0.000 2.350 381 A HA 0.761 5.090 4.320 0.014 0.000 0.318 381 A C -1.447 175.785 177.584 -0.587 0.000 1.132 381 A CA -0.509 51.431 52.037 -0.162 0.000 0.811 381 A CB 1.622 20.544 19.000 -0.130 0.000 1.313 381 A HN 0.773 nan 8.150 nan 0.000 0.454 382 C N 0.663 119.515 119.300 -0.745 0.000 2.599 382 C HA 0.706 5.175 4.460 0.014 0.000 0.354 382 C C -0.121 174.660 174.990 -0.348 0.000 1.092 382 C CA -0.311 58.226 59.018 -0.803 0.000 1.280 382 C CB 0.323 27.071 27.740 -1.653 0.000 1.829 382 C HN 0.968 nan 8.230 nan 0.000 0.454 383 S N 6.443 122.020 115.700 -0.206 0.000 2.461 383 S HA 0.476 4.954 4.470 0.014 0.000 0.322 383 S C -1.575 172.936 174.600 -0.150 0.000 1.063 383 S CA -1.132 57.004 58.200 -0.108 0.000 1.120 383 S CB 1.202 64.377 63.200 -0.042 0.000 0.968 383 S HN 0.686 nan 8.310 nan 0.000 0.467 384 P HA -0.133 nan 4.420 nan 0.000 0.216 384 P C 1.500 178.566 177.300 -0.390 0.000 1.150 384 P CA 0.585 63.388 63.100 -0.494 0.000 0.843 384 P CB 0.118 31.650 31.700 -0.279 0.000 0.787 385 L N -1.070 120.111 121.223 -0.069 0.000 2.017 385 L HA -0.127 4.222 4.340 0.014 0.000 0.208 385 L C 2.182 179.163 176.870 0.185 0.000 1.073 385 L CA 1.767 56.670 54.840 0.105 0.000 0.745 385 L CB -1.477 40.625 42.059 0.072 0.000 0.894 385 L HN -0.128 nan 8.230 nan 0.000 0.432 386 L N -1.275 119.982 121.223 0.057 0.000 2.027 386 L HA -0.115 4.233 4.340 0.014 0.000 0.206 386 L C 2.478 179.432 176.870 0.140 0.000 1.074 386 L CA 1.958 56.849 54.840 0.085 0.000 0.745 386 L CB -0.795 41.296 42.059 0.053 0.000 0.898 386 L HN 0.274 nan 8.230 nan 0.000 0.433 387 S N -0.941 114.796 115.700 0.062 0.000 2.359 387 S HA -0.188 4.290 4.470 0.014 0.000 0.224 387 S C 1.739 176.490 174.600 0.252 0.000 1.035 387 S CA 1.242 59.522 58.200 0.134 0.000 1.018 387 S CB -0.623 62.670 63.200 0.156 0.000 0.876 387 S HN 0.574 nan 8.310 nan 0.000 0.448 388 H N 0.425 119.580 119.070 0.141 0.000 2.567 388 H HA 0.082 4.646 4.556 0.015 0.000 0.276 388 H C 0.780 175.949 175.328 -0.265 0.000 1.016 388 H CA 0.729 56.663 56.048 -0.189 0.000 1.186 388 H CB -0.211 29.285 29.762 -0.443 0.000 1.351 388 H HN 0.546 nan 8.280 nan 0.000 0.605 389 H N -0.676 118.514 119.070 0.201 0.000 2.785 389 H HA 0.047 4.612 4.556 0.016 0.000 0.268 389 H C 0.055 175.481 175.328 0.165 0.000 1.153 389 H CA -0.268 55.870 56.048 0.150 0.000 1.111 389 H CB 1.208 31.013 29.762 0.073 0.000 1.633 389 H HN 0.274 nan 8.280 nan 0.000 0.576 390 D N 2.027 122.603 120.400 0.294 0.000 2.371 390 D HA -0.068 4.580 4.640 0.014 0.000 0.256 390 D C 1.221 177.614 176.300 0.155 0.000 1.193 390 D CA 0.216 54.331 54.000 0.192 0.000 0.881 390 D CB 1.578 42.470 40.800 0.153 0.000 1.143 390 D HN 0.220 nan 8.370 nan 0.000 0.473 391 E N 3.528 123.795 120.200 0.110 0.000 2.160 391 E HA -0.243 4.116 4.350 0.014 0.000 0.195 391 E C 1.564 178.191 176.600 0.044 0.000 0.991 391 E CA 1.489 57.938 56.400 0.083 0.000 0.810 391 E CB 0.029 29.767 29.700 0.063 0.000 0.742 391 E HN 0.710 nan 8.360 nan 0.000 0.466 392 E N -0.840 119.377 120.200 0.028 0.000 2.047 392 E HA -0.151 4.207 4.350 0.014 0.000 0.191 392 E C 1.841 178.383 176.600 -0.096 0.000 0.987 392 E CA 1.040 57.435 56.400 -0.007 0.000 0.799 392 E CB -0.186 29.534 29.700 0.032 0.000 0.752 392 E HN 0.325 nan 8.360 nan 0.000 0.449 393 A N -0.041 122.679 122.820 -0.168 0.000 1.975 393 A HA 0.054 4.383 4.320 0.014 0.000 0.215 393 A C 0.541 177.656 177.584 -0.782 0.000 1.170 393 A CA 0.522 52.261 52.037 -0.496 0.000 0.656 393 A CB 0.079 18.751 19.000 -0.546 0.000 0.821 393 A HN 0.257 nan 8.150 nan 0.000 0.449 394 F N -0.127 119.821 119.950 -0.004 0.000 2.769 394 F HA 0.330 4.865 4.527 0.014 0.000 0.358 394 F C -2.780 173.003 175.800 -0.029 0.000 1.285 394 F CA -2.290 55.688 58.000 -0.036 0.000 1.199 394 F CB 1.294 40.257 39.000 -0.062 0.000 1.558 394 F HN -0.093 nan 8.300 nan 0.000 0.583 395 P HA -0.088 nan 4.420 nan 0.000 0.264 395 P C 0.334 177.679 177.300 0.074 0.000 1.183 395 P CA 0.704 63.845 63.100 0.068 0.000 0.763 395 P CB 0.427 32.148 31.700 0.036 0.000 0.807 396 N N 2.811 121.554 118.700 0.072 0.000 2.708 396 N HA -0.130 4.618 4.740 0.014 0.000 0.255 396 N C -1.408 174.135 175.510 0.055 0.000 1.046 396 N CA 0.316 53.405 53.050 0.065 0.000 0.715 396 N CB -0.792 37.727 38.487 0.053 0.000 0.895 396 N HN 0.295 nan 8.380 nan 0.000 0.545 397 P HA -0.112 nan 4.420 nan 0.000 0.222 397 P C 1.088 178.356 177.300 -0.053 0.000 1.147 397 P CA 0.807 63.888 63.100 -0.033 0.000 0.790 397 P CB 0.267 31.950 31.700 -0.028 0.000 0.780 398 R N -0.660 119.885 120.500 0.076 0.000 2.307 398 R HA 0.118 4.467 4.340 0.014 0.000 0.199 398 R C 0.896 177.232 176.300 0.060 0.000 1.000 398 R CA -0.431 55.725 56.100 0.093 0.000 1.023 398 R CB -1.362 29.009 30.300 0.118 0.000 0.908 398 R HN 0.274 nan 8.270 nan 0.000 0.473 399 L N 0.362 121.607 121.223 0.038 0.000 2.331 399 L HA 0.194 4.543 4.340 0.014 0.000 0.278 399 L C -0.646 176.228 176.870 0.008 0.000 1.106 399 L CA -0.435 54.436 54.840 0.051 0.000 0.824 399 L CB 0.573 42.661 42.059 0.048 0.000 1.142 399 L HN 0.068 nan 8.230 nan 0.000 0.443 400 W N 6.485 127.683 121.300 -0.169 0.000 2.433 400 W HA 0.323 4.991 4.660 0.014 0.000 0.331 400 W C -0.677 175.639 176.519 -0.339 0.000 1.110 400 W CA -0.329 56.807 57.345 -0.349 0.000 1.450 400 W CB 0.419 29.552 29.460 -0.545 0.000 1.348 400 W HN 0.564 nan 8.180 nan 0.000 0.415 401 D N 7.716 127.654 120.400 -0.770 0.000 2.440 401 D HA 0.303 4.951 4.640 0.014 0.000 0.252 401 D C -1.918 173.705 176.300 -1.128 0.000 1.180 401 D CA -2.436 51.066 54.000 -0.830 0.000 0.894 401 D CB 2.104 42.694 40.800 -0.350 0.000 1.111 401 D HN 0.081 nan 8.370 nan 0.000 0.544 402 P HA -0.014 nan 4.420 nan 0.000 0.228 402 P C 0.328 177.183 177.300 -0.742 0.000 1.151 402 P CA 0.824 63.146 63.100 -1.298 0.000 0.770 402 P CB 0.374 31.184 31.700 -1.483 0.000 0.786 403 E N -0.955 118.883 120.200 -0.602 0.000 2.501 403 E HA 0.051 4.410 4.350 0.014 0.000 0.201 403 E C 0.623 177.115 176.600 -0.181 0.000 1.016 403 E CA -0.277 55.976 56.400 -0.245 0.000 0.920 403 E CB 0.182 29.868 29.700 -0.023 0.000 1.023 403 E HN 0.368 nan 8.360 nan 0.000 0.474 404 R N 0.941 121.291 120.500 -0.249 0.000 2.641 404 R HA 0.246 4.594 4.340 0.014 0.000 0.269 404 R C -0.459 175.771 176.300 -0.117 0.000 1.074 404 R CA -0.059 55.955 56.100 -0.145 0.000 1.133 404 R CB 0.689 30.911 30.300 -0.130 0.000 1.029 404 R HN -0.296 nan 8.270 nan 0.000 0.488 405 D N 1.016 121.377 120.400 -0.064 0.000 2.671 405 D HA 0.125 4.774 4.640 0.014 0.000 0.232 405 D C -0.866 175.389 176.300 -0.075 0.000 1.114 405 D CA -0.703 53.259 54.000 -0.063 0.000 0.858 405 D CB 1.736 42.496 40.800 -0.068 0.000 1.544 405 D HN 0.560 nan 8.370 nan 0.000 0.471 406 E N 1.046 121.205 120.200 -0.069 0.000 2.868 406 E HA -0.115 4.243 4.350 0.014 0.000 0.246 406 E C 0.672 177.137 176.600 -0.226 0.000 0.962 406 E CA 0.733 57.004 56.400 -0.215 0.000 0.955 406 E CB 0.661 30.316 29.700 -0.076 0.000 0.903 406 E HN 0.164 nan 8.360 nan 0.000 0.524 407 K N 1.576 121.778 120.400 -0.331 0.000 2.393 407 K HA 0.085 4.414 4.320 0.014 0.000 0.193 407 K C -0.154 176.324 176.600 -0.203 0.000 1.026 407 K CA 0.214 56.373 56.287 -0.213 0.000 1.064 407 K CB 0.749 33.138 32.500 -0.185 0.000 0.833 407 K HN 0.171 nan 8.250 nan 0.000 0.521 408 V N 2.545 122.291 119.914 -0.280 0.000 2.443 408 V HA 0.105 4.233 4.120 0.014 0.000 0.293 408 V C -0.868 175.123 176.094 -0.172 0.000 1.021 408 V CA -1.144 61.002 62.300 -0.256 0.000 0.848 408 V CB 1.599 33.174 31.823 -0.413 0.000 0.998 408 V HN 0.063 nan 8.190 nan 0.000 0.424 409 D N 3.888 124.230 120.400 -0.097 0.000 2.434 409 D HA 0.434 5.082 4.640 0.014 0.000 0.252 409 D C 1.151 177.463 176.300 0.019 0.000 1.185 409 D CA 1.957 55.941 54.000 -0.026 0.000 0.886 409 D CB 1.093 41.890 40.800 -0.004 0.000 1.148 409 D HN 0.986 nan 8.370 nan 0.000 0.483 410 G N 1.834 110.685 108.800 0.086 0.000 2.195 410 G HA2 -0.285 3.683 3.960 0.014 0.000 0.224 410 G HA3 -0.285 3.683 3.960 0.014 0.000 0.224 410 G C 1.247 176.320 174.900 0.288 0.000 0.990 410 G CA 0.573 45.771 45.100 0.163 0.000 0.639 410 G HN 0.675 nan 8.290 nan 0.000 0.514 411 A N -0.053 122.918 122.820 0.251 0.000 1.908 411 A HA 0.314 4.642 4.320 0.014 0.000 0.218 411 A C 1.148 179.087 177.584 0.591 0.000 1.181 411 A CA 1.554 53.830 52.037 0.397 0.000 0.627 411 A CB -0.344 18.711 19.000 0.091 0.000 0.818 411 A HN 1.372 nan 8.150 nan 0.000 0.445 412 F N 1.340 121.556 119.950 0.445 0.000 2.533 412 F HA 0.343 4.879 4.527 0.015 0.000 0.378 412 F C 0.772 176.697 175.800 0.208 0.000 1.070 412 F CA -0.162 58.092 58.000 0.423 0.000 1.172 412 F CB 0.478 39.592 39.000 0.190 0.000 1.085 412 F HN 0.301 nan 8.300 nan 0.000 0.552 413 I N 3.640 123.988 120.570 -0.370 0.000 3.658 413 I HA 0.379 4.557 4.170 0.014 0.000 0.328 413 I C 1.432 177.149 176.117 -0.667 0.000 1.567 413 I CA -0.047 60.907 61.300 -0.576 0.000 1.078 413 I CB -0.034 37.623 38.000 -0.573 0.000 1.267 413 I HN 0.658 nan 8.210 nan 0.000 0.495 414 G N 1.985 109.991 108.800 -1.322 0.000 2.505 414 G HA2 -0.243 3.725 3.960 0.014 0.000 0.220 414 G HA3 -0.243 3.725 3.960 0.014 0.000 0.220 414 G C 0.866 175.389 174.900 -0.628 0.000 1.145 414 G CA 1.072 45.608 45.100 -0.940 0.000 0.761 414 G HN 0.525 nan 8.290 nan 0.000 0.571 415 F N 1.504 121.321 119.950 -0.222 0.000 2.750 415 F HA 0.442 4.978 4.527 0.015 0.000 0.297 415 F C 1.613 177.363 175.800 -0.083 0.000 1.138 415 F CA 0.042 58.019 58.000 -0.038 0.000 1.346 415 F CB 0.421 39.465 39.000 0.074 0.000 0.965 415 F HN 0.433 nan 8.300 nan 0.000 0.514 416 G N 1.258 110.005 108.800 -0.087 0.000 2.645 416 G HA2 0.119 4.087 3.960 0.014 0.000 0.246 416 G HA3 0.119 4.087 3.960 0.014 0.000 0.246 416 G C -0.503 174.107 174.900 -0.484 0.000 1.322 416 G CA -0.438 44.520 45.100 -0.237 0.000 0.898 416 G HN 0.982 nan 8.290 nan 0.000 0.573 417 A N -2.820 119.617 122.820 -0.639 0.000 2.511 417 A HA 1.082 5.411 4.320 0.014 0.000 0.293 417 A C 1.380 178.901 177.584 -0.106 0.000 1.098 417 A CA 1.226 52.969 52.037 -0.491 0.000 0.643 417 A CB 0.477 18.989 19.000 -0.813 0.000 1.302 417 A HN 3.130 nan 8.150 nan 0.000 0.446 418 G N -0.928 107.872 108.800 0.001 0.000 2.611 418 G HA2 -0.105 3.864 3.960 0.014 0.000 0.301 418 G HA3 -0.105 3.864 3.960 0.014 0.000 0.301 418 G C 1.163 176.078 174.900 0.025 0.000 1.233 418 G CA 1.400 46.551 45.100 0.084 0.000 0.993 418 G HN 1.795 nan 8.290 nan 0.000 0.553 419 V N 1.341 121.227 119.914 -0.046 0.000 2.720 419 V HA -0.038 4.090 4.120 0.014 0.000 0.256 419 V C 1.605 177.536 176.094 -0.272 0.000 1.082 419 V CA 2.380 64.539 62.300 -0.236 0.000 1.101 419 V CB -0.447 31.098 31.823 -0.463 0.000 0.693 419 V HN 0.646 nan 8.190 nan 0.000 0.479 420 H N -0.048 119.114 119.070 0.153 0.000 2.481 420 H HA 0.309 4.874 4.556 0.015 0.000 0.273 420 H C 0.389 175.810 175.328 0.154 0.000 1.145 420 H CA -0.420 55.735 56.048 0.180 0.000 0.964 420 H CB -0.030 29.885 29.762 0.255 0.000 1.722 420 H HN 0.466 nan 8.280 nan 0.000 0.573 421 K N 0.744 121.239 120.400 0.158 0.000 2.485 421 K HA 0.004 4.333 4.320 0.014 0.000 0.277 421 K C 0.472 177.159 176.600 0.144 0.000 0.990 421 K CA -0.062 56.291 56.287 0.110 0.000 0.994 421 K CB 1.074 33.606 32.500 0.054 0.000 0.906 421 K HN 0.180 nan 8.250 nan 0.000 0.488 422 C N 4.272 123.675 119.300 0.172 0.000 2.611 422 C HA 0.027 4.495 4.460 0.014 0.000 0.416 422 C C 1.939 176.993 174.990 0.107 0.000 1.366 422 C CA -0.293 58.838 59.018 0.189 0.000 1.761 422 C CB -1.235 26.705 27.740 0.333 0.000 2.619 422 C HN 0.916 nan 8.230 nan 0.000 0.606 423 I N 3.169 123.802 120.570 0.106 0.000 3.941 423 I HA 0.345 4.524 4.170 0.014 0.000 0.321 423 I C 1.517 177.688 176.117 0.090 0.000 1.284 423 I CA 1.029 62.373 61.300 0.074 0.000 1.226 423 I CB -0.255 37.782 38.000 0.063 0.000 1.045 423 I HN 0.661 nan 8.210 nan 0.000 0.420 424 G N 0.748 109.620 108.800 0.120 0.000 3.088 424 G HA2 -0.002 3.967 3.960 0.014 0.000 0.217 424 G HA3 -0.002 3.967 3.960 0.014 0.000 0.217 424 G C 1.270 176.262 174.900 0.154 0.000 1.159 424 G CA 0.132 45.336 45.100 0.175 0.000 0.760 424 G HN 0.462 nan 8.290 nan 0.000 0.550 425 Q N 0.653 120.433 119.800 -0.034 0.000 2.014 425 Q HA -0.198 4.151 4.340 0.014 0.000 0.207 425 Q C 2.267 178.156 176.000 -0.184 0.000 0.993 425 Q CA 1.517 57.069 55.803 -0.418 0.000 0.850 425 Q CB -0.039 28.257 28.738 -0.736 0.000 0.916 425 Q HN 0.128 nan 8.270 nan 0.000 0.417 426 K N -0.052 120.348 120.400 -0.001 0.000 2.063 426 K HA -0.169 4.160 4.320 0.014 0.000 0.208 426 K C 1.887 178.626 176.600 0.232 0.000 1.048 426 K CA 1.264 57.642 56.287 0.153 0.000 0.928 426 K CB -0.624 32.046 32.500 0.284 0.000 0.713 426 K HN 0.302 nan 8.250 nan 0.000 0.442 427 F N 1.406 121.460 119.950 0.173 0.000 2.113 427 F HA -0.142 4.394 4.527 0.014 0.000 0.297 427 F C 2.176 177.941 175.800 -0.060 0.000 1.103 427 F CA 1.426 59.423 58.000 -0.005 0.000 1.248 427 F CB -0.462 38.624 39.000 0.144 0.000 0.999 427 F HN 0.021 nan 8.300 nan 0.000 0.475 428 A N 0.887 123.769 122.820 0.104 0.000 1.927 428 A HA -0.222 4.107 4.320 0.014 0.000 0.220 428 A C 2.294 179.829 177.584 -0.081 0.000 1.185 428 A CA 2.266 54.322 52.037 0.031 0.000 0.639 428 A CB -1.319 17.811 19.000 0.216 0.000 0.820 428 A HN 0.531 nan 8.150 nan 0.000 0.451 429 L N -1.550 119.633 121.223 -0.067 0.000 2.005 429 L HA -0.135 4.214 4.340 0.014 0.000 0.207 429 L C 2.539 179.313 176.870 -0.160 0.000 1.072 429 L CA 1.202 56.001 54.840 -0.069 0.000 0.744 429 L CB -0.607 41.419 42.059 -0.054 0.000 0.895 429 L HN 0.465 nan 8.230 nan 0.000 0.433 430 L N -0.013 121.063 121.223 -0.245 0.000 2.051 430 L HA -0.312 4.036 4.340 0.014 0.000 0.214 430 L C 2.616 179.261 176.870 -0.374 0.000 1.076 430 L CA 1.942 56.582 54.840 -0.334 0.000 0.758 430 L CB -0.551 41.191 42.059 -0.528 0.000 0.890 430 L HN 0.312 nan 8.230 nan 0.000 0.433 431 Q N -1.323 118.165 119.800 -0.521 0.000 2.046 431 Q HA -0.166 4.182 4.340 0.014 0.000 0.200 431 Q C 2.074 177.919 176.000 -0.258 0.000 0.975 431 Q CA 2.363 57.874 55.803 -0.488 0.000 0.836 431 Q CB -0.059 28.283 28.738 -0.660 0.000 0.896 431 Q HN 0.479 nan 8.270 nan 0.000 0.428 432 V N 1.252 121.057 119.914 -0.180 0.000 2.307 432 V HA -0.236 3.893 4.120 0.014 0.000 0.245 432 V C 2.193 178.253 176.094 -0.057 0.000 1.045 432 V CA 1.934 64.183 62.300 -0.086 0.000 1.024 432 V CB -0.516 31.294 31.823 -0.022 0.000 0.651 432 V HN 0.319 nan 8.190 nan 0.000 0.449 433 K N -0.020 120.339 120.400 -0.069 0.000 2.057 433 K HA -0.160 4.168 4.320 0.014 0.000 0.207 433 K C 2.226 178.801 176.600 -0.042 0.000 1.049 433 K CA 1.903 58.165 56.287 -0.043 0.000 0.931 433 K CB -0.523 31.938 32.500 -0.065 0.000 0.714 433 K HN 0.458 nan 8.250 nan 0.000 0.440 434 T N 1.882 116.382 114.554 -0.092 0.000 2.788 434 T HA -0.076 4.283 4.350 0.014 0.000 0.268 434 T C 1.940 176.618 174.700 -0.037 0.000 1.044 434 T CA 1.001 63.053 62.100 -0.081 0.000 1.139 434 T CB -0.132 68.663 68.868 -0.122 0.000 0.867 434 T HN 0.149 nan 8.240 nan 0.000 0.454 435 I N 0.655 121.196 120.570 -0.050 0.000 2.252 435 I HA -0.105 4.073 4.170 0.014 0.000 0.245 435 I C 2.278 178.425 176.117 0.050 0.000 1.102 435 I CA 1.055 62.337 61.300 -0.030 0.000 1.385 435 I CB -0.403 37.552 38.000 -0.076 0.000 1.064 435 I HN 0.203 nan 8.210 nan 0.000 0.414 436 L N 0.596 121.876 121.223 0.096 0.000 2.042 436 L HA -0.244 4.104 4.340 0.014 0.000 0.210 436 L C 2.889 179.958 176.870 0.332 0.000 1.076 436 L CA 1.466 56.460 54.840 0.257 0.000 0.749 436 L CB -0.824 41.365 42.059 0.216 0.000 0.893 436 L HN 0.274 nan 8.230 nan 0.000 0.432 437 A N 0.063 122.997 122.820 0.189 0.000 1.834 437 A HA -0.234 4.095 4.320 0.014 0.000 0.216 437 A C 2.323 180.029 177.584 0.204 0.000 1.203 437 A CA 2.554 54.701 52.037 0.183 0.000 0.621 437 A CB -1.218 17.838 19.000 0.095 0.000 0.841 437 A HN 0.379 nan 8.150 nan 0.000 0.446 438 T N 0.530 115.169 114.554 0.143 0.000 2.721 438 T HA -0.137 4.222 4.350 0.014 0.000 0.268 438 T C 2.051 176.882 174.700 0.219 0.000 1.038 438 T CA 1.880 64.070 62.100 0.150 0.000 1.145 438 T CB -0.503 68.418 68.868 0.090 0.000 0.858 438 T HN 0.643 nan 8.240 nan 0.000 0.459 439 A N 0.421 123.366 122.820 0.209 0.000 1.897 439 A HA 0.142 4.471 4.320 0.014 0.000 0.215 439 A C 1.791 179.542 177.584 0.279 0.000 1.181 439 A CA 0.967 53.140 52.037 0.226 0.000 0.620 439 A CB -0.657 18.360 19.000 0.028 0.000 0.821 439 A HN 0.527 nan 8.150 nan 0.000 0.443 440 F N -1.065 119.101 119.950 0.360 0.000 2.776 440 F HA 0.173 4.708 4.527 0.014 0.000 0.300 440 F C 2.340 178.276 175.800 0.227 0.000 1.116 440 F CA -0.010 58.184 58.000 0.324 0.000 1.375 440 F CB 0.229 39.337 39.000 0.179 0.000 1.109 440 F HN 0.028 nan 8.300 nan 0.000 0.585 441 R N 1.107 121.810 120.500 0.338 0.000 2.090 441 R HA -0.072 4.277 4.340 0.014 0.000 0.228 441 R C 0.861 177.293 176.300 0.219 0.000 1.110 441 R CA 1.558 57.812 56.100 0.257 0.000 0.973 441 R CB -0.319 30.105 30.300 0.207 0.000 0.869 441 R HN 0.453 nan 8.270 nan 0.000 0.440 442 E N -2.270 118.054 120.200 0.207 0.000 3.029 442 E HA 0.165 4.524 4.350 0.014 0.000 0.196 442 E C -0.933 175.545 176.600 -0.203 0.000 0.973 442 E CA -0.259 56.158 56.400 0.029 0.000 1.242 442 E CB 0.341 30.045 29.700 0.007 0.000 1.056 442 E HN 0.037 nan 8.360 nan 0.000 0.469 443 Y N 0.394 120.675 120.300 -0.032 0.000 2.519 443 Y HA 0.385 4.944 4.550 0.015 0.000 0.336 443 Y C -0.931 174.727 175.900 -0.403 0.000 1.089 443 Y CA -1.095 56.819 58.100 -0.309 0.000 1.025 443 Y CB 2.085 40.229 38.460 -0.525 0.000 1.318 443 Y HN -0.042 nan 8.280 nan 0.000 0.452 444 D N 2.235 122.433 120.400 -0.337 0.000 2.362 444 D HA 0.494 5.142 4.640 0.014 0.000 0.247 444 D C -1.245 174.785 176.300 -0.450 0.000 1.050 444 D CA -0.200 53.666 54.000 -0.224 0.000 0.839 444 D CB 1.482 42.263 40.800 -0.032 0.000 1.283 444 D HN 0.194 nan 8.370 nan 0.000 0.477 445 F N 0.795 120.811 119.950 0.111 0.000 2.522 445 F HA 0.510 5.046 4.527 0.015 0.000 0.324 445 F C 0.108 175.934 175.800 0.044 0.000 1.077 445 F CA -0.837 57.183 58.000 0.033 0.000 0.944 445 F CB 1.682 40.658 39.000 -0.041 0.000 1.175 445 F HN -0.083 nan 8.300 nan 0.000 0.468 446 Q N 2.126 122.026 119.800 0.166 0.000 2.305 446 Q HA 0.483 4.832 4.340 0.014 0.000 0.271 446 Q C -1.035 174.981 176.000 0.028 0.000 1.046 446 Q CA -0.473 55.371 55.803 0.069 0.000 0.798 446 Q CB 2.654 31.398 28.738 0.010 0.000 1.286 446 Q HN 0.561 nan 8.270 nan 0.000 0.435 447 L N 3.173 124.396 121.223 0.000 0.000 2.456 447 L HA 0.114 4.462 4.340 0.014 0.000 0.272 447 L C 0.638 177.485 176.870 -0.038 0.000 1.189 447 L CA 0.168 54.994 54.840 -0.023 0.000 0.846 447 L CB 0.514 42.558 42.059 -0.026 0.000 1.111 447 L HN 0.711 nan 8.230 nan 0.000 0.475 448 L N 2.224 123.424 121.223 -0.038 0.000 2.446 448 L HA 0.127 4.476 4.340 0.014 0.000 0.219 448 L C 1.343 178.195 176.870 -0.030 0.000 1.116 448 L CA 0.242 55.058 54.840 -0.039 0.000 0.844 448 L CB -0.223 41.810 42.059 -0.043 0.000 0.970 448 L HN 0.594 nan 8.230 nan 0.000 0.457 449 R N -0.096 120.391 120.500 -0.022 0.000 2.549 449 R HA 0.078 4.426 4.340 0.014 0.000 0.259 449 R C 0.566 176.873 176.300 0.010 0.000 1.095 449 R CA -0.487 55.611 56.100 -0.003 0.000 1.148 449 R CB 1.004 31.306 30.300 0.003 0.000 1.181 449 R HN -0.146 nan 8.270 nan 0.000 0.571 450 D N 0.315 120.737 120.400 0.037 0.000 2.110 450 D HA -0.009 4.639 4.640 0.014 0.000 0.202 450 D C -0.249 176.155 176.300 0.174 0.000 0.975 450 D CA 1.417 55.455 54.000 0.063 0.000 0.839 450 D CB 0.428 41.265 40.800 0.061 0.000 0.996 450 D HN 0.381 nan 8.370 nan 0.000 0.464 451 E N -0.184 120.123 120.200 0.178 0.000 2.336 451 E HA 0.345 4.704 4.350 0.014 0.000 0.267 451 E C -0.521 176.172 176.600 0.155 0.000 0.906 451 E CA -0.893 55.650 56.400 0.238 0.000 0.781 451 E CB 2.736 32.511 29.700 0.126 0.000 1.261 451 E HN -0.247 nan 8.360 nan 0.000 0.436 452 V N 2.598 122.577 119.914 0.108 0.000 2.928 452 V HA -0.030 4.098 4.120 0.014 0.000 0.307 452 V C -1.957 174.189 176.094 0.086 0.000 1.105 452 V CA -0.470 61.876 62.300 0.076 0.000 1.223 452 V CB -0.117 31.715 31.823 0.015 0.000 0.930 452 V HN 0.557 nan 8.190 nan 0.000 0.499 453 P HA 0.072 nan 4.420 nan 0.000 0.268 453 P C -0.874 176.512 177.300 0.144 0.000 1.208 453 P CA -0.111 62.999 63.100 0.018 0.000 0.777 453 P CB 0.305 31.907 31.700 -0.162 0.000 0.875 454 D N 2.439 122.890 120.400 0.084 0.000 2.302 454 D HA 0.179 4.828 4.640 0.014 0.000 0.248 454 D C -2.222 174.140 176.300 0.103 0.000 1.094 454 D CA -1.498 52.566 54.000 0.107 0.000 0.897 454 D CB -0.406 40.427 40.800 0.055 0.000 1.200 454 D HN 0.123 nan 8.370 nan 0.000 0.429 455 P HA -0.017 nan 4.420 nan 0.000 0.262 455 P C -0.245 176.798 177.300 -0.429 0.000 1.199 455 P CA 0.099 63.116 63.100 -0.138 0.000 0.763 455 P CB 0.325 31.760 31.700 -0.443 0.000 0.790 456 D N 3.874 124.097 120.400 -0.296 0.000 2.468 456 D HA 0.076 4.725 4.640 0.014 0.000 0.218 456 D C -0.755 175.422 176.300 -0.206 0.000 1.155 456 D CA -0.497 53.364 54.000 -0.231 0.000 0.924 456 D CB -0.374 40.304 40.800 -0.202 0.000 1.029 456 D HN 0.237 nan 8.370 nan 0.000 0.515 457 Y N 4.020 124.352 120.300 0.054 0.000 2.436 457 Y HA 0.186 4.745 4.550 0.015 0.000 0.343 457 Y C 1.463 177.458 175.900 0.158 0.000 1.008 457 Y CA -0.082 58.073 58.100 0.091 0.000 1.241 457 Y CB 0.653 39.118 38.460 0.008 0.000 1.153 457 Y HN 0.464 nan 8.280 nan 0.000 0.521 458 H N -0.988 118.156 119.070 0.124 0.000 1.785 458 H HA 0.223 4.787 4.556 0.013 0.000 0.156 458 H C 0.041 175.415 175.328 0.077 0.000 1.015 458 H CA 0.283 56.380 56.048 0.081 0.000 1.056 458 H CB -0.256 29.536 29.762 0.049 0.000 0.903 458 H HN 0.395 nan 8.280 nan 0.000 0.313 459 T N 2.430 116.596 114.554 -0.648 0.000 2.849 459 T HA 0.218 4.577 4.350 0.014 0.000 0.276 459 T C 1.667 176.327 174.700 -0.067 0.000 0.971 459 T CA -0.542 61.254 62.100 -0.508 0.000 0.949 459 T CB 1.111 69.529 68.868 -0.750 0.000 1.093 459 T HN 0.045 nan 8.240 nan 0.000 0.545 460 M N 0.405 119.997 119.600 -0.013 0.000 2.279 460 M HA 0.020 4.508 4.480 0.014 0.000 0.264 460 M C 0.467 176.820 176.300 0.087 0.000 1.062 460 M CA 0.824 56.172 55.300 0.080 0.000 1.099 460 M CB -0.916 31.754 32.600 0.117 0.000 1.394 460 M HN 0.273 nan 8.290 nan 0.000 0.426 461 V N 1.339 121.285 119.914 0.053 0.000 2.406 461 V HA 0.221 4.349 4.120 0.014 0.000 0.272 461 V C -0.090 176.096 176.094 0.152 0.000 1.043 461 V CA -0.561 61.783 62.300 0.074 0.000 0.915 461 V CB 1.518 33.335 31.823 -0.009 0.000 0.988 461 V HN -0.086 nan 8.190 nan 0.000 0.466 462 V N 4.782 124.787 119.914 0.152 0.000 2.444 462 V HA 0.842 4.970 4.120 0.014 0.000 0.294 462 V C 0.540 176.739 176.094 0.174 0.000 1.022 462 V CA -0.103 62.288 62.300 0.153 0.000 0.850 462 V CB 1.401 33.305 31.823 0.135 0.000 0.992 462 V HN 0.952 nan 8.190 nan 0.000 0.426 463 G N 4.785 113.652 108.800 0.112 0.000 3.140 463 G HA2 0.778 4.747 3.960 0.014 0.000 0.271 463 G HA3 0.778 4.747 3.960 0.014 0.000 0.271 463 G C -3.062 171.797 174.900 -0.068 0.000 1.370 463 G CA -1.695 43.461 45.100 0.093 0.000 1.014 463 G HN 0.499 nan 8.290 nan 0.000 0.541 464 P HA 0.144 nan 4.420 nan 0.000 0.269 464 P C 0.027 177.102 177.300 -0.375 0.000 1.215 464 P CA 0.126 62.774 63.100 -0.753 0.000 0.780 464 P CB 0.322 31.208 31.700 -1.356 0.000 0.898 465 T N 3.371 117.771 114.554 -0.256 0.000 2.793 465 T HA 0.002 4.361 4.350 0.014 0.000 0.289 465 T C 1.594 176.182 174.700 -0.187 0.000 0.956 465 T CA -0.012 61.978 62.100 -0.184 0.000 1.177 465 T CB -0.187 68.611 68.868 -0.117 0.000 0.897 465 T HN 0.361 nan 8.240 nan 0.000 0.533 466 L N 4.085 125.207 121.223 -0.169 0.000 1.963 466 L HA -0.220 4.128 4.340 0.014 0.000 0.220 466 L C 2.386 179.189 176.870 -0.112 0.000 1.076 466 L CA 1.709 56.464 54.840 -0.141 0.000 0.772 466 L CB -0.247 41.745 42.059 -0.112 0.000 0.892 466 L HN 0.756 nan 8.230 nan 0.000 0.435 467 N N -0.312 118.335 118.700 -0.089 0.000 2.617 467 N HA -0.173 4.575 4.740 0.014 0.000 0.198 467 N C 0.854 176.324 175.510 -0.067 0.000 1.317 467 N CA 0.617 53.628 53.050 -0.065 0.000 0.892 467 N CB 0.000 38.458 38.487 -0.049 0.000 1.041 467 N HN 0.656 nan 8.380 nan 0.000 0.450 468 Q N -0.926 118.820 119.800 -0.090 0.000 2.164 468 Q HA 0.234 4.583 4.340 0.014 0.000 0.226 468 Q C 0.227 176.160 176.000 -0.110 0.000 0.813 468 Q CA -0.149 55.602 55.803 -0.086 0.000 0.978 468 Q CB 0.655 29.344 28.738 -0.083 0.000 1.149 468 Q HN 0.357 nan 8.270 nan 0.000 0.489 469 C N 1.627 120.847 119.300 -0.134 0.000 2.480 469 C HA 0.290 4.759 4.460 0.014 0.000 0.317 469 C C 0.714 175.640 174.990 -0.108 0.000 1.300 469 C CA -0.459 58.465 59.018 -0.157 0.000 1.706 469 C CB -1.426 26.193 27.740 -0.201 0.000 1.840 469 C HN 0.353 nan 8.230 nan 0.000 0.596 470 L N 1.244 122.420 121.223 -0.079 0.000 2.367 470 L HA 0.427 4.775 4.340 0.014 0.000 0.275 470 L C -0.226 176.610 176.870 -0.058 0.000 1.129 470 L CA 0.457 55.262 54.840 -0.057 0.000 0.839 470 L CB 0.546 42.577 42.059 -0.047 0.000 1.133 470 L HN -0.002 nan 8.230 nan 0.000 0.453 471 V N 3.629 123.512 119.914 -0.053 0.000 2.808 471 V HA 0.303 4.431 4.120 0.014 0.000 0.308 471 V C -0.344 175.720 176.094 -0.049 0.000 1.099 471 V CA -0.959 61.317 62.300 -0.040 0.000 0.920 471 V CB 2.349 34.150 31.823 -0.036 0.000 1.014 471 V HN 0.628 nan 8.190 nan 0.000 0.425 472 K N 3.914 124.278 120.400 -0.060 0.000 2.211 472 K HA 0.513 4.842 4.320 0.014 0.000 0.275 472 K C -1.257 175.276 176.600 -0.111 0.000 1.024 472 K CA -0.486 55.708 56.287 -0.156 0.000 0.887 472 K CB 0.943 33.349 32.500 -0.156 0.000 1.084 472 K HN 0.715 nan 8.250 nan 0.000 0.463 473 Y N 0.362 120.564 120.300 -0.164 0.000 2.361 473 Y HA 0.502 5.060 4.550 0.014 0.000 0.332 473 Y C -0.396 175.398 175.900 -0.176 0.000 1.101 473 Y CA -0.993 56.956 58.100 -0.251 0.000 1.137 473 Y CB 1.708 39.912 38.460 -0.427 0.000 1.207 473 Y HN 0.371 nan 8.280 nan 0.000 0.463 474 T N 4.588 119.132 114.554 -0.016 0.000 2.840 474 T HA 0.363 4.721 4.350 0.014 0.000 0.287 474 T C -0.753 173.924 174.700 -0.039 0.000 0.991 474 T CA -0.845 61.243 62.100 -0.020 0.000 0.964 474 T CB 0.477 69.302 68.868 -0.072 0.000 0.954 474 T HN 0.893 nan 8.240 nan 0.000 0.438 475 R N 3.877 124.351 120.500 -0.043 0.000 2.489 475 R HA 0.223 4.571 4.340 0.014 0.000 0.287 475 R C 0.289 176.468 176.300 -0.201 0.000 1.053 475 R CA -0.190 55.758 56.100 -0.253 0.000 1.036 475 R CB 0.456 30.625 30.300 -0.217 0.000 0.966 475 R HN 0.607 nan 8.270 nan 0.000 0.432 476 K N 3.098 123.352 120.400 -0.243 0.000 2.355 476 K HA -0.020 4.309 4.320 0.014 0.000 0.270 476 K C 0.063 176.603 176.600 -0.100 0.000 1.003 476 K CA 0.053 56.263 56.287 -0.128 0.000 0.957 476 K CB 0.535 32.984 32.500 -0.084 0.000 0.939 476 K HN 0.397 nan 8.250 nan 0.000 0.482 477 K N 2.621 122.983 120.400 -0.062 0.000 2.368 477 K HA 0.026 4.354 4.320 0.014 0.000 0.282 477 K C -0.794 175.783 176.600 -0.039 0.000 1.035 477 K CA 0.306 56.564 56.287 -0.048 0.000 0.973 477 K CB 0.466 32.945 32.500 -0.036 0.000 0.957 477 K HN 0.416 nan 8.250 nan 0.000 0.474 478 K N 3.723 124.101 120.400 -0.036 0.000 2.482 478 K HA 0.583 4.912 4.320 0.014 0.000 0.257 478 K C -1.104 175.485 176.600 -0.018 0.000 0.969 478 K CA -0.953 55.319 56.287 -0.025 0.000 0.842 478 K CB 1.920 34.404 32.500 -0.028 0.000 1.359 478 K HN 0.414 nan 8.250 nan 0.000 0.441 479 L N 0.000 121.216 121.223 -0.012 0.000 2.949 479 L HA 0.000 4.348 4.340 0.014 0.000 0.249 479 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 479 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 479 L HN 0.000 nan 8.230 nan 0.000 0.502