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 2vdt_1_A DATA FIRST_RESID 34 DATA SEQUENCE QKPYKETYGI SHITRHDMLQ IPEQQKNEKY QVPEFDSSTI KNISSAKGLD DATA SEQUENCE VWDSWPLQNA DGTVANYHGY HIVFALAGDP KNADDTSIYM FYQKVGETSI DATA SEQUENCE DSWKNAGRVF KDSDKFDAND SILKDQTQEW AGSATFTSDG KIRLFYTDFS DATA SEQUENCE GKHYGKQTLT TAQVNVSASD SSLNINGVED YKSIFDGDGK TYQNVQQFID DATA SEQUENCE EGNYSSGDNH TLRDPHYVED KGHKYLVFEA NTGTEDGYQG EESLFNKAYY DATA SEQUENCE GKSTSFFRQE SQKLLQSDKK RTAELANGAL GMIELNDDYT LKKVMKPLIA DATA SEQUENCE SNTVTDEIER ANVFKMNGKW YLFTDSRGSK MTIDGITSND IYMLGYVSNS DATA SEQUENCE LTGPYKPLNK TGLVLKMDLD PNDVTFTYSH FAVPQAKGNN VVITSYMTNR DATA SEQUENCE GFYADKQSTF APSFLLNIKG KKTSVVKDSI LEQGQLTVN 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 34 Q HA 0.000 nan 4.340 nan 0.000 0.214 34 Q C 0.000 175.557 176.000 -0.738 0.000 1.003 34 Q CA 0.000 55.546 55.803 -0.428 0.000 1.022 34 Q CB 0.000 28.545 28.738 -0.322 0.000 1.108 35 K N 0.770 120.862 120.400 -0.513 0.000 2.210 35 K HA 0.747 5.290 4.320 0.371 0.000 0.236 35 K C -2.371 174.004 176.600 -0.375 0.000 1.016 35 K CA -1.940 54.088 56.287 -0.432 0.000 0.913 35 K CB 0.273 32.631 32.500 -0.236 0.000 1.141 35 K HN 0.327 nan 8.250 nan 0.000 0.462 36 P HA -0.011 nan 4.420 nan 0.000 0.268 36 P C -1.428 175.925 177.300 0.089 0.000 1.204 36 P CA 0.144 63.282 63.100 0.062 0.000 0.768 36 P CB 0.012 31.746 31.700 0.056 0.000 0.842 37 Y N -0.460 119.782 120.300 -0.097 0.000 2.441 37 Y HA 0.566 5.339 4.550 0.371 0.000 0.334 37 Y C -0.652 175.108 175.900 -0.233 0.000 1.061 37 Y CA -1.592 56.425 58.100 -0.139 0.000 1.032 37 Y CB 1.946 40.362 38.460 -0.074 0.000 1.266 37 Y HN 0.136 nan 8.280 nan 0.000 0.441 38 K N 3.520 123.792 120.400 -0.213 0.000 2.367 38 K HA 0.369 4.912 4.320 0.371 0.000 0.263 38 K C -1.555 174.806 176.600 -0.398 0.000 1.000 38 K CA -0.338 55.721 56.287 -0.379 0.000 0.891 38 K CB 1.442 33.761 32.500 -0.300 0.000 1.117 38 K HN 0.880 nan 8.250 nan 0.000 0.443 39 E N 2.337 122.178 120.200 -0.598 0.000 2.275 39 E HA 0.167 4.739 4.350 0.371 0.000 0.270 39 E C -0.518 175.640 176.600 -0.737 0.000 0.882 39 E CA -0.664 55.359 56.400 -0.627 0.000 0.758 39 E CB 1.598 30.852 29.700 -0.742 0.000 1.195 39 E HN 0.541 nan 8.360 nan 0.000 0.419 40 T N 1.259 115.513 114.554 -0.501 0.000 3.085 40 T HA 0.113 4.686 4.350 0.371 0.000 0.264 40 T C 0.117 174.917 174.700 0.166 0.000 1.019 40 T CA 0.076 62.064 62.100 -0.186 0.000 0.910 40 T CB -0.441 68.362 68.868 -0.108 0.000 1.059 40 T HN 0.560 nan 8.240 nan 0.000 0.542 41 Y N 1.332 121.708 120.300 0.127 0.000 4.469 41 Y HA -0.206 4.566 4.550 0.371 0.000 0.220 41 Y C 1.760 177.686 175.900 0.042 0.000 1.078 41 Y CA 0.821 58.969 58.100 0.082 0.000 1.881 41 Y CB -2.210 36.303 38.460 0.089 0.000 1.608 41 Y HN 0.685 nan 8.280 nan 0.000 0.634 42 G N -0.581 108.299 108.800 0.133 0.000 2.225 42 G HA2 -0.317 3.866 3.960 0.371 0.000 0.254 42 G HA3 -0.317 3.866 3.960 0.371 0.000 0.254 42 G C 0.334 175.274 174.900 0.067 0.000 0.988 42 G CA 0.335 45.481 45.100 0.078 0.000 0.625 42 G HN 1.089 nan 8.290 nan 0.000 0.527 43 I N -0.826 119.800 120.570 0.093 0.000 3.170 43 I HA 0.841 5.234 4.170 0.371 0.000 0.312 43 I C 0.385 176.520 176.117 0.030 0.000 1.085 43 I CA -0.412 60.886 61.300 -0.004 0.000 0.999 43 I CB 1.940 39.858 38.000 -0.138 0.000 1.233 43 I HN 0.134 nan 8.210 nan 0.000 0.467 44 S N 1.412 117.095 115.700 -0.028 0.000 2.645 44 S HA 0.551 5.243 4.470 0.371 0.000 0.266 44 S C -0.477 174.061 174.600 -0.104 0.000 1.258 44 S CA -0.473 57.800 58.200 0.122 0.000 0.990 44 S CB 0.532 63.784 63.200 0.087 0.000 0.967 44 S HN 0.807 nan 8.310 nan 0.000 0.556 45 H N -1.283 117.784 119.070 -0.006 0.000 3.017 45 H HA 0.339 5.118 4.556 0.371 0.000 0.346 45 H C -1.073 174.239 175.328 -0.027 0.000 1.286 45 H CA -0.989 55.041 56.048 -0.031 0.000 1.120 45 H CB 1.144 30.949 29.762 0.071 0.000 1.860 45 H HN 0.386 nan 8.280 nan 0.000 0.542 46 I N 2.967 123.577 120.570 0.067 0.000 2.191 46 I HA -0.009 4.383 4.170 0.371 0.000 0.289 46 I C 1.003 177.172 176.117 0.087 0.000 1.141 46 I CA -0.217 61.111 61.300 0.048 0.000 1.430 46 I CB -0.316 37.660 38.000 -0.039 0.000 1.497 46 I HN 0.563 nan 8.210 nan 0.000 0.636 47 T N 0.988 115.629 114.554 0.145 0.000 2.836 47 T HA -0.090 4.483 4.350 0.371 0.000 0.343 47 T C 1.261 176.054 174.700 0.154 0.000 1.081 47 T CA 0.310 62.513 62.100 0.171 0.000 1.126 47 T CB 0.807 69.816 68.868 0.234 0.000 1.060 47 T HN 0.555 nan 8.240 nan 0.000 0.536 48 R N 0.150 120.758 120.500 0.181 0.000 2.127 48 R HA 0.018 4.581 4.340 0.371 0.000 0.217 48 R C 2.405 178.879 176.300 0.290 0.000 1.074 48 R CA 0.760 56.960 56.100 0.167 0.000 0.991 48 R CB -0.614 29.748 30.300 0.103 0.000 0.895 48 R HN 0.862 nan 8.270 nan 0.000 0.450 49 H N 2.290 121.578 119.070 0.363 0.000 2.355 49 H HA -0.213 4.565 4.556 0.371 0.000 0.293 49 H C 0.874 176.243 175.328 0.069 0.000 1.060 49 H CA 2.333 58.503 56.048 0.203 0.000 1.167 49 H CB -0.041 29.798 29.762 0.129 0.000 1.376 49 H HN 0.038 nan 8.280 nan 0.000 0.549 50 D N 0.746 121.147 120.400 0.002 0.000 2.370 50 D HA -0.246 4.617 4.640 0.371 0.000 0.190 50 D C 2.156 178.393 176.300 -0.106 0.000 1.019 50 D CA 1.913 55.855 54.000 -0.097 0.000 0.869 50 D CB -0.482 40.344 40.800 0.043 0.000 0.944 50 D HN 0.407 nan 8.370 nan 0.000 0.456 51 M N -0.482 119.099 119.600 -0.032 0.000 2.706 51 M HA -0.023 4.680 4.480 0.371 0.000 0.251 51 M C 1.324 177.591 176.300 -0.054 0.000 1.070 51 M CA 0.725 55.989 55.300 -0.059 0.000 1.073 51 M CB -0.505 32.073 32.600 -0.037 0.000 1.449 51 M HN 0.139 nan 8.290 nan 0.000 0.531 52 L N -0.453 120.730 121.223 -0.066 0.000 2.693 52 L HA -0.009 4.554 4.340 0.371 0.000 0.235 52 L C 1.845 178.657 176.870 -0.096 0.000 1.127 52 L CA -0.096 54.715 54.840 -0.050 0.000 0.914 52 L CB 0.026 42.089 42.059 0.008 0.000 1.193 52 L HN 0.224 nan 8.230 nan 0.000 0.502 53 Q N -0.259 119.455 119.800 -0.143 0.000 2.396 53 Q HA 0.152 4.715 4.340 0.371 0.000 0.220 53 Q C 2.036 177.985 176.000 -0.086 0.000 0.900 53 Q CA 0.584 56.309 55.803 -0.130 0.000 0.925 53 Q CB 0.149 28.782 28.738 -0.174 0.000 1.065 53 Q HN 0.456 nan 8.270 nan 0.000 0.535 54 I N 2.878 123.395 120.570 -0.090 0.000 2.874 54 I HA -0.185 4.208 4.170 0.371 0.000 0.271 54 I C -0.713 175.419 176.117 0.024 0.000 1.263 54 I CA 0.879 62.148 61.300 -0.051 0.000 1.443 54 I CB -0.896 37.054 38.000 -0.083 0.000 1.100 54 I HN 0.143 nan 8.210 nan 0.000 0.480 55 P HA -0.008 nan 4.420 nan 0.000 0.236 55 P C 1.271 178.586 177.300 0.026 0.000 1.174 55 P CA 0.874 63.998 63.100 0.041 0.000 0.840 55 P CB 0.468 32.188 31.700 0.034 0.000 0.947 56 E N 1.326 121.529 120.200 0.004 0.000 2.057 56 E HA -0.125 4.448 4.350 0.371 0.000 0.191 56 E C 2.421 179.028 176.600 0.011 0.000 0.959 56 E CA 1.042 57.445 56.400 0.005 0.000 0.828 56 E CB -0.795 28.900 29.700 -0.007 0.000 0.800 56 E HN 0.087 nan 8.360 nan 0.000 0.460 57 Q N 0.974 120.765 119.800 -0.014 0.000 2.135 57 Q HA -0.268 4.294 4.340 0.371 0.000 0.204 57 Q C 1.947 177.953 176.000 0.011 0.000 0.981 57 Q CA 1.921 57.715 55.803 -0.016 0.000 0.856 57 Q CB -0.580 28.090 28.738 -0.113 0.000 0.902 57 Q HN 0.408 nan 8.270 nan 0.000 0.425 58 Q N 1.445 121.246 119.800 0.002 0.000 2.561 58 Q HA -0.132 4.430 4.340 0.371 0.000 0.217 58 Q C 0.362 176.407 176.000 0.074 0.000 0.980 58 Q CA 1.158 56.990 55.803 0.048 0.000 0.927 58 Q CB 0.049 28.843 28.738 0.093 0.000 0.980 58 Q HN 0.625 nan 8.270 nan 0.000 0.525 59 K N 0.418 120.861 120.400 0.071 0.000 2.372 59 K HA 0.162 4.705 4.320 0.371 0.000 0.200 59 K C 0.197 176.843 176.600 0.076 0.000 1.022 59 K CA -0.289 56.033 56.287 0.057 0.000 1.125 59 K CB 0.188 32.710 32.500 0.037 0.000 0.855 59 K HN 0.008 nan 8.250 nan 0.000 0.524 60 N N 2.170 120.958 118.700 0.147 0.000 2.456 60 N HA -0.013 4.950 4.740 0.371 0.000 0.288 60 N C 0.131 175.703 175.510 0.104 0.000 1.059 60 N CA -0.073 53.059 53.050 0.137 0.000 0.946 60 N CB 1.684 40.310 38.487 0.232 0.000 1.150 60 N HN 0.137 nan 8.380 nan 0.000 0.479 61 E N 2.430 122.635 120.200 0.009 0.000 2.418 61 E HA -0.075 4.498 4.350 0.371 0.000 0.197 61 E C 0.872 177.420 176.600 -0.088 0.000 1.026 61 E CA 0.654 57.039 56.400 -0.025 0.000 0.862 61 E CB 0.266 29.943 29.700 -0.038 0.000 0.799 61 E HN 0.553 nan 8.360 nan 0.000 0.518 62 K N -0.400 119.858 120.400 -0.237 0.000 2.209 62 K HA -0.150 4.392 4.320 0.371 0.000 0.204 62 K C 0.406 176.770 176.600 -0.394 0.000 1.048 62 K CA 0.990 57.027 56.287 -0.417 0.000 0.940 62 K CB 0.071 32.077 32.500 -0.824 0.000 0.729 62 K HN 0.245 nan 8.250 nan 0.000 0.451 63 Y N 0.228 120.536 120.300 0.014 0.000 2.625 63 Y HA 0.248 5.020 4.550 0.370 0.000 0.285 63 Y C -0.253 175.650 175.900 0.005 0.000 1.168 63 Y CA -0.226 57.885 58.100 0.018 0.000 1.250 63 Y CB 0.420 38.891 38.460 0.018 0.000 1.130 63 Y HN -0.120 nan 8.280 nan 0.000 0.526 64 Q N 0.673 120.533 119.800 0.100 0.000 2.347 64 Q HA 0.366 4.929 4.340 0.371 0.000 0.265 64 Q C -0.464 175.527 176.000 -0.016 0.000 1.024 64 Q CA -0.667 55.153 55.803 0.028 0.000 0.731 64 Q CB 2.556 31.289 28.738 -0.009 0.000 1.245 64 Q HN 0.022 nan 8.270 nan 0.000 0.472 65 V N 4.326 124.228 119.914 -0.020 0.000 2.992 65 V HA -0.111 4.232 4.120 0.371 0.000 0.294 65 V C -2.037 173.865 176.094 -0.320 0.000 1.254 65 V CA -0.071 62.182 62.300 -0.079 0.000 1.359 65 V CB -0.164 31.611 31.823 -0.080 0.000 0.914 65 V HN 0.661 nan 8.190 nan 0.000 0.519 66 P HA 0.322 nan 4.420 nan 0.000 0.286 66 P C -0.670 176.011 177.300 -1.031 0.000 1.261 66 P CA -0.656 61.997 63.100 -0.745 0.000 0.821 66 P CB 0.662 31.933 31.700 -0.716 0.000 1.013 67 E N 1.718 121.575 120.200 -0.573 0.000 2.417 67 E HA 0.154 4.726 4.350 0.371 0.000 0.261 67 E C -0.886 175.445 176.600 -0.450 0.000 1.000 67 E CA 0.478 56.637 56.400 -0.402 0.000 0.919 67 E CB -0.099 29.479 29.700 -0.203 0.000 0.955 67 E HN 0.156 nan 8.360 nan 0.000 0.455 68 F N 1.860 121.753 119.950 -0.095 0.000 2.518 68 F HA 0.321 5.073 4.527 0.375 0.000 0.338 68 F C 0.355 176.123 175.800 -0.053 0.000 1.065 68 F CA -0.889 57.057 58.000 -0.089 0.000 1.012 68 F CB 0.921 39.865 39.000 -0.093 0.000 1.297 68 F HN 0.323 nan 8.300 nan 0.000 0.489 69 D N -0.665 119.848 120.400 0.188 0.000 2.256 69 D HA 0.253 5.116 4.640 0.371 0.000 0.240 69 D C 0.340 176.678 176.300 0.063 0.000 1.062 69 D CA -0.288 53.764 54.000 0.086 0.000 0.832 69 D CB 1.676 42.510 40.800 0.057 0.000 1.135 69 D HN 0.433 nan 8.370 nan 0.000 0.484 70 S N 1.624 117.348 115.700 0.040 0.000 2.414 70 S HA -0.121 4.571 4.470 0.371 0.000 0.227 70 S C 1.753 176.352 174.600 -0.001 0.000 1.022 70 S CA 0.576 58.785 58.200 0.015 0.000 0.958 70 S CB -0.348 62.853 63.200 0.002 0.000 0.797 70 S HN 0.486 nan 8.310 nan 0.000 0.493 71 S N 2.207 117.907 115.700 0.000 0.000 2.528 71 S HA -0.108 4.585 4.470 0.371 0.000 0.244 71 S C 1.658 176.256 174.600 -0.002 0.000 0.982 71 S CA 1.318 59.515 58.200 -0.005 0.000 0.953 71 S CB -1.085 62.114 63.200 -0.002 0.000 0.754 71 S HN 0.799 nan 8.310 nan 0.000 0.529 72 T N 1.099 115.655 114.554 0.002 0.000 2.914 72 T HA 0.259 4.831 4.350 0.371 0.000 0.240 72 T C 0.648 175.342 174.700 -0.009 0.000 1.025 72 T CA -0.442 61.658 62.100 0.000 0.000 1.198 72 T CB -0.692 68.180 68.868 0.006 0.000 0.892 72 T HN 0.184 nan 8.240 nan 0.000 0.417 73 I N 4.066 124.625 120.570 -0.018 0.000 3.184 73 I HA -0.047 4.346 4.170 0.371 0.000 0.333 73 I C 0.585 176.687 176.117 -0.024 0.000 1.214 73 I CA 0.256 61.538 61.300 -0.030 0.000 1.465 73 I CB -0.915 37.066 38.000 -0.032 0.000 1.308 73 I HN 0.551 nan 8.210 nan 0.000 0.525 74 K N 4.546 124.931 120.400 -0.025 0.000 2.372 74 K HA 0.664 5.207 4.320 0.371 0.000 0.251 74 K C -0.464 176.111 176.600 -0.042 0.000 1.055 74 K CA -1.125 55.147 56.287 -0.024 0.000 0.879 74 K CB 1.196 33.689 32.500 -0.012 0.000 1.384 74 K HN 0.221 nan 8.250 nan 0.000 0.465 75 N N -0.123 118.548 118.700 -0.048 0.000 2.620 75 N HA 0.446 5.409 4.740 0.371 0.000 0.307 75 N C -0.575 174.868 175.510 -0.112 0.000 1.316 75 N CA -0.610 52.386 53.050 -0.090 0.000 0.931 75 N CB 0.345 38.791 38.487 -0.068 0.000 1.116 75 N HN 0.482 nan 8.380 nan 0.000 0.573 76 I N 0.616 121.088 120.570 -0.163 0.000 2.330 76 I HA 0.221 4.614 4.170 0.371 0.000 0.289 76 I C 0.901 177.002 176.117 -0.027 0.000 1.001 76 I CA -0.371 60.838 61.300 -0.152 0.000 1.193 76 I CB 1.379 39.155 38.000 -0.375 0.000 1.345 76 I HN 0.425 nan 8.210 nan 0.000 0.461 77 S N 4.303 120.016 115.700 0.022 0.000 2.414 77 S HA -0.247 4.446 4.470 0.371 0.000 0.225 77 S C 1.986 176.642 174.600 0.094 0.000 1.041 77 S CA 1.964 60.195 58.200 0.051 0.000 1.114 77 S CB -0.811 62.425 63.200 0.059 0.000 1.064 77 S HN 0.813 nan 8.310 nan 0.000 0.420 78 S N 3.363 119.163 115.700 0.167 0.000 2.399 78 S HA -0.265 4.427 4.470 0.371 0.000 0.235 78 S C 2.150 176.904 174.600 0.257 0.000 1.063 78 S CA 1.396 59.740 58.200 0.239 0.000 1.070 78 S CB -1.220 62.242 63.200 0.436 0.000 0.904 78 S HN 0.763 nan 8.310 nan 0.000 0.456 79 A N 1.311 124.373 122.820 0.404 0.000 1.858 79 A HA -0.008 4.535 4.320 0.371 0.000 0.216 79 A C 0.837 178.460 177.584 0.066 0.000 1.190 79 A CA 1.475 53.667 52.037 0.259 0.000 0.617 79 A CB -0.281 18.824 19.000 0.175 0.000 0.827 79 A HN 0.313 nan 8.150 nan 0.000 0.443 80 K N -2.724 117.703 120.400 0.045 0.000 3.290 80 K HA -0.115 4.428 4.320 0.371 0.000 0.269 80 K C 0.604 177.213 176.600 0.014 0.000 1.170 80 K CA 1.184 57.487 56.287 0.027 0.000 0.808 80 K CB -2.606 29.916 32.500 0.037 0.000 1.304 80 K HN 1.931 nan 8.250 nan 0.000 0.481 81 G N -0.515 108.288 108.800 0.005 0.000 2.168 81 G HA2 -0.336 3.847 3.960 0.371 0.000 0.263 81 G HA3 -0.336 3.847 3.960 0.371 0.000 0.263 81 G C 0.205 175.111 174.900 0.010 0.000 0.977 81 G CA 0.549 45.654 45.100 0.010 0.000 0.659 81 G HN 0.321 nan 8.290 nan 0.000 0.533 82 L N 0.304 121.518 121.223 -0.015 0.000 2.379 82 L HA 0.475 5.038 4.340 0.371 0.000 0.269 82 L C 0.006 176.879 176.870 0.004 0.000 1.084 82 L CA -0.843 53.980 54.840 -0.028 0.000 0.802 82 L CB 0.860 42.824 42.059 -0.159 0.000 1.175 82 L HN -0.007 nan 8.230 nan 0.000 0.448 83 D N 1.006 121.479 120.400 0.121 0.000 2.225 83 D HA 0.435 5.297 4.640 0.371 0.000 0.249 83 D C -0.878 175.656 176.300 0.390 0.000 1.052 83 D CA -0.012 54.143 54.000 0.258 0.000 0.909 83 D CB 2.191 43.130 40.800 0.232 0.000 1.186 83 D HN -0.006 nan 8.370 nan 0.000 0.431 84 V N 3.872 123.928 119.914 0.236 0.000 2.509 84 V HA 0.287 4.629 4.120 0.371 0.000 0.289 84 V C -0.400 175.638 176.094 -0.093 0.000 1.026 84 V CA -0.734 61.437 62.300 -0.214 0.000 0.872 84 V CB 0.736 32.282 31.823 -0.461 0.000 1.017 84 V HN 0.645 nan 8.190 nan 0.000 0.436 85 W N 2.097 123.119 121.300 -0.463 0.000 3.875 85 W HA 0.520 5.409 4.660 0.382 0.000 0.644 85 W C -0.105 176.168 176.519 -0.410 0.000 2.986 85 W CA -0.512 56.293 57.345 -0.900 0.000 1.069 85 W CB -0.494 27.965 29.460 -1.668 0.000 2.633 85 W HN 0.322 nan 8.180 nan 0.000 0.508 86 D N 2.160 122.445 120.400 -0.192 0.000 3.167 86 D HA 0.097 4.960 4.640 0.371 0.000 0.232 86 D C -0.043 176.302 176.300 0.074 0.000 1.231 86 D CA 0.937 54.974 54.000 0.062 0.000 0.845 86 D CB -0.076 40.806 40.800 0.137 0.000 1.157 86 D HN 0.338 nan 8.370 nan 0.000 0.576 87 S N 1.653 117.422 115.700 0.114 0.000 2.570 87 S HA 0.822 5.515 4.470 0.371 0.000 0.286 87 S C -0.844 173.833 174.600 0.128 0.000 1.099 87 S CA -1.243 56.954 58.200 -0.006 0.000 0.913 87 S CB 1.550 64.702 63.200 -0.080 0.000 1.085 87 S HN 0.549 nan 8.310 nan 0.000 0.480 88 W N -0.030 121.210 121.300 -0.099 0.000 2.962 88 W HA 0.846 5.739 4.660 0.388 0.000 0.341 88 W C -3.274 173.274 176.519 0.048 0.000 1.155 88 W CA -2.344 54.906 57.345 -0.157 0.000 1.165 88 W CB 1.113 30.488 29.460 -0.142 0.000 1.435 88 W HN 0.494 nan 8.180 nan 0.000 0.546 89 P HA 0.270 nan 4.420 nan 0.000 0.301 89 P C -1.236 176.275 177.300 0.352 0.000 1.350 89 P CA -0.525 62.712 63.100 0.228 0.000 0.941 89 P CB 2.508 34.292 31.700 0.141 0.000 1.128 90 L N 3.497 124.937 121.223 0.362 0.000 2.500 90 L HA 0.142 4.705 4.340 0.371 0.000 0.272 90 L C -0.119 176.930 176.870 0.299 0.000 1.149 90 L CA 1.049 56.099 54.840 0.350 0.000 0.897 90 L CB -0.269 41.963 42.059 0.290 0.000 1.178 90 L HN 0.326 nan 8.230 nan 0.000 0.473 91 Q N 3.275 123.267 119.800 0.319 0.000 2.495 91 Q HA 0.547 5.110 4.340 0.371 0.000 0.283 91 Q C -0.646 175.562 176.000 0.347 0.000 1.097 91 Q CA -1.187 54.802 55.803 0.309 0.000 0.836 91 Q CB 0.938 29.854 28.738 0.297 0.000 1.426 91 Q HN 0.622 nan 8.270 nan 0.000 0.459 92 N N -0.149 118.739 118.700 0.314 0.000 2.328 92 N HA 0.146 5.108 4.740 0.371 0.000 0.277 92 N C 0.824 176.510 175.510 0.293 0.000 1.286 92 N CA 0.500 53.731 53.050 0.301 0.000 0.949 92 N CB 0.034 38.666 38.487 0.240 0.000 1.136 92 N HN 0.755 nan 8.380 nan 0.000 0.550 93 A N 0.673 123.652 122.820 0.265 0.000 1.859 93 A HA -0.269 4.273 4.320 0.371 0.000 0.218 93 A C 1.453 179.205 177.584 0.279 0.000 1.209 93 A CA 2.703 54.923 52.037 0.304 0.000 0.639 93 A CB -0.975 18.154 19.000 0.214 0.000 0.835 93 A HN 0.838 nan 8.150 nan 0.000 0.450 94 D N -3.036 117.493 120.400 0.215 0.000 2.323 94 D HA 0.333 5.196 4.640 0.371 0.000 0.209 94 D C 1.163 177.574 176.300 0.184 0.000 0.973 94 D CA 1.613 55.727 54.000 0.189 0.000 0.874 94 D CB 0.008 40.877 40.800 0.115 0.000 0.930 94 D HN 0.757 nan 8.370 nan 0.000 0.521 95 G N -0.210 108.698 108.800 0.181 0.000 4.241 95 G HA2 -0.144 4.038 3.960 0.371 0.000 0.193 95 G HA3 -0.144 4.038 3.960 0.371 0.000 0.193 95 G C 0.340 175.306 174.900 0.110 0.000 1.789 95 G CA 0.048 45.236 45.100 0.146 0.000 1.025 95 G HN 0.619 nan 8.290 nan 0.000 0.346 96 T N 1.601 116.186 114.554 0.052 0.000 2.902 96 T HA 0.346 4.919 4.350 0.371 0.000 0.317 96 T C 1.110 175.893 174.700 0.138 0.000 1.064 96 T CA 0.301 62.440 62.100 0.066 0.000 1.130 96 T CB 0.894 69.802 68.868 0.067 0.000 1.073 96 T HN 1.258 nan 8.240 nan 0.000 0.524 97 V N 1.365 121.351 119.914 0.121 0.000 3.566 97 V HA 0.520 4.863 4.120 0.371 0.000 0.301 97 V C 0.913 177.135 176.094 0.215 0.000 1.105 97 V CA -0.333 62.053 62.300 0.144 0.000 1.142 97 V CB -0.354 31.483 31.823 0.023 0.000 1.107 97 V HN 1.368 nan 8.190 nan 0.000 0.481 98 A N 0.757 123.728 122.820 0.251 0.000 2.423 98 A HA 0.685 5.228 4.320 0.371 0.000 0.304 98 A C -0.428 177.273 177.584 0.195 0.000 1.104 98 A CA -0.770 51.425 52.037 0.264 0.000 0.757 98 A CB 0.985 20.192 19.000 0.344 0.000 1.313 98 A HN 0.828 nan 8.150 nan 0.000 0.423 99 N N 0.289 119.080 118.700 0.151 0.000 2.678 99 N HA 0.298 5.261 4.740 0.371 0.000 0.231 99 N C -1.393 174.054 175.510 -0.105 0.000 1.038 99 N CA -0.108 52.972 53.050 0.050 0.000 0.932 99 N CB 0.155 38.662 38.487 0.032 0.000 1.176 99 N HN 0.548 nan 8.380 nan 0.000 0.511 100 Y N 4.700 124.813 120.300 -0.311 0.000 2.802 100 Y HA 0.214 4.956 4.550 0.319 0.000 0.330 100 Y C -0.165 175.771 175.900 0.060 0.000 1.193 100 Y CA -0.060 57.772 58.100 -0.448 0.000 1.427 100 Y CB -0.577 37.551 38.460 -0.553 0.000 1.357 100 Y HN 0.662 nan 8.280 nan 0.000 0.501 101 H N 2.930 121.876 119.070 -0.208 0.000 2.976 101 H HA -0.155 4.611 4.556 0.349 0.000 0.273 101 H C 1.227 176.623 175.328 0.113 0.000 1.259 101 H CA 0.697 56.702 56.048 -0.071 0.000 1.122 101 H CB -1.316 28.322 29.762 -0.206 0.000 1.298 101 H HN 1.040 nan 8.280 nan 0.000 0.379 102 G N -0.574 108.243 108.800 0.030 0.000 2.136 102 G HA2 -0.310 3.873 3.960 0.371 0.000 0.242 102 G HA3 -0.310 3.873 3.960 0.371 0.000 0.242 102 G C -0.450 174.243 174.900 -0.346 0.000 0.989 102 G CA 0.443 45.447 45.100 -0.159 0.000 0.682 102 G HN 0.472 nan 8.290 nan 0.000 0.522 103 Y N -0.004 120.272 120.300 -0.041 0.000 2.361 103 Y HA 0.563 5.247 4.550 0.224 0.000 0.337 103 Y C 0.592 176.517 175.900 0.042 0.000 0.965 103 Y CA -0.905 57.195 58.100 -0.000 0.000 1.091 103 Y CB 1.353 39.874 38.460 0.102 0.000 1.182 103 Y HN 0.289 nan 8.280 nan 0.000 0.450 104 H N 3.437 122.582 119.070 0.126 0.000 2.548 104 H HA 0.557 5.254 4.556 0.236 0.000 0.331 104 H C -0.774 174.671 175.328 0.194 0.000 1.093 104 H CA -0.292 55.810 56.048 0.091 0.000 1.367 104 H CB 1.181 30.919 29.762 -0.041 0.000 1.455 104 H HN 0.539 nan 8.280 nan 0.000 0.519 105 I N 3.271 124.064 120.570 0.372 0.000 2.730 105 I HA 0.321 4.713 4.170 0.371 0.000 0.298 105 I C -1.030 175.221 176.117 0.223 0.000 1.089 105 I CA -0.674 60.801 61.300 0.291 0.000 1.041 105 I CB 2.067 40.117 38.000 0.084 0.000 1.235 105 I HN 0.290 nan 8.210 nan 0.000 0.423 106 V N 4.844 124.789 119.914 0.052 0.000 3.130 106 V HA 0.498 4.841 4.120 0.371 0.000 0.310 106 V C -1.479 174.291 176.094 -0.540 0.000 1.158 106 V CA -0.734 61.485 62.300 -0.135 0.000 1.029 106 V CB 2.469 34.159 31.823 -0.222 0.000 1.057 106 V HN 0.428 nan 8.190 nan 0.000 0.436 107 F N 1.535 121.119 119.950 -0.610 0.000 2.810 107 F HA 0.741 5.503 4.527 0.391 0.000 0.373 107 F C 0.347 175.442 175.800 -1.175 0.000 1.174 107 F CA -0.254 57.169 58.000 -0.962 0.000 1.141 107 F CB 1.489 39.546 39.000 -1.572 0.000 1.420 107 F HN 0.576 nan 8.300 nan 0.000 0.518 108 A N 3.352 125.921 122.820 -0.420 0.000 2.294 108 A HA 0.804 5.346 4.320 0.371 0.000 0.330 108 A C -0.266 177.094 177.584 -0.373 0.000 1.133 108 A CA -0.630 51.163 52.037 -0.405 0.000 0.836 108 A CB 0.937 19.772 19.000 -0.275 0.000 1.190 108 A HN 0.660 nan 8.150 nan 0.000 0.492 109 L N 0.178 121.064 121.223 -0.562 0.000 2.476 109 L HA 0.484 5.047 4.340 0.371 0.000 0.255 109 L C 0.537 176.798 176.870 -1.015 0.000 1.218 109 L CA 0.138 54.568 54.840 -0.683 0.000 0.819 109 L CB 1.060 42.417 42.059 -1.171 0.000 1.119 109 L HN 0.904 nan 8.230 nan 0.000 0.485 110 A N 0.984 123.306 122.820 -0.830 0.000 2.521 110 A HA 0.624 5.167 4.320 0.371 0.000 0.298 110 A C -0.548 176.922 177.584 -0.190 0.000 1.044 110 A CA 0.029 51.630 52.037 -0.727 0.000 0.911 110 A CB 1.015 19.600 19.000 -0.692 0.000 1.376 110 A HN 0.797 nan 8.150 nan 0.000 0.392 111 G N 0.142 109.072 108.800 0.216 0.000 2.818 111 G HA2 0.592 4.775 3.960 0.371 0.000 0.286 111 G HA3 0.592 4.775 3.960 0.371 0.000 0.286 111 G C -1.464 173.574 174.900 0.230 0.000 1.364 111 G CA -0.390 44.927 45.100 0.361 0.000 0.938 111 G HN 0.608 nan 8.290 nan 0.000 0.490 112 D N 0.560 121.071 120.400 0.185 0.000 2.393 112 D HA 0.278 5.140 4.640 0.371 0.000 0.232 112 D C -1.208 175.156 176.300 0.107 0.000 1.192 112 D CA -1.994 52.078 54.000 0.122 0.000 0.882 112 D CB 1.530 42.396 40.800 0.110 0.000 1.038 112 D HN -0.084 nan 8.370 nan 0.000 0.499 113 P HA -0.274 nan 4.420 nan 0.000 0.229 113 P C 0.829 178.145 177.300 0.026 0.000 1.152 113 P CA 1.824 64.948 63.100 0.041 0.000 0.915 113 P CB 0.106 31.830 31.700 0.040 0.000 0.784 114 K N -2.541 117.883 120.400 0.040 0.000 2.487 114 K HA 0.048 4.590 4.320 0.371 0.000 0.192 114 K C 0.403 177.028 176.600 0.041 0.000 1.027 114 K CA 0.365 56.671 56.287 0.032 0.000 1.054 114 K CB -0.488 32.032 32.500 0.033 0.000 0.824 114 K HN 0.151 nan 8.250 nan 0.000 0.510 115 N N 1.036 119.773 118.700 0.061 0.000 2.476 115 N HA 0.243 5.205 4.740 0.371 0.000 0.257 115 N C -0.254 175.309 175.510 0.088 0.000 0.970 115 N CA -0.215 52.884 53.050 0.081 0.000 0.938 115 N CB 1.566 40.119 38.487 0.109 0.000 1.144 115 N HN 0.085 nan 8.380 nan 0.000 0.500 116 A N 2.249 125.113 122.820 0.073 0.000 2.238 116 A HA 0.087 4.630 4.320 0.371 0.000 0.208 116 A C 0.211 177.888 177.584 0.155 0.000 1.177 116 A CA 0.543 52.624 52.037 0.073 0.000 0.804 116 A CB 0.153 19.182 19.000 0.048 0.000 0.823 116 A HN 0.557 nan 8.150 nan 0.000 0.482 117 D N -0.744 119.763 120.400 0.178 0.000 2.540 117 D HA 0.100 4.962 4.640 0.371 0.000 0.229 117 D C -0.612 175.842 176.300 0.258 0.000 1.250 117 D CA -0.104 54.038 54.000 0.237 0.000 0.817 117 D CB 0.443 41.352 40.800 0.182 0.000 1.060 117 D HN 0.353 nan 8.370 nan 0.000 0.508 118 D N 1.473 122.025 120.400 0.254 0.000 2.443 118 D HA 0.201 5.064 4.640 0.371 0.000 0.221 118 D C -0.632 175.881 176.300 0.355 0.000 1.097 118 D CA -0.272 53.885 54.000 0.262 0.000 0.865 118 D CB 0.460 41.389 40.800 0.215 0.000 1.034 118 D HN -0.163 nan 8.370 nan 0.000 0.511 119 T N 0.896 115.682 114.554 0.385 0.000 2.893 119 T HA 0.820 5.392 4.350 0.371 0.000 0.291 119 T C -0.719 174.190 174.700 0.347 0.000 1.028 119 T CA -0.924 61.441 62.100 0.442 0.000 0.995 119 T CB 1.596 70.839 68.868 0.624 0.000 1.051 119 T HN 0.270 nan 8.240 nan 0.000 0.470 120 S N 0.947 116.824 115.700 0.295 0.000 2.560 120 S HA 0.402 5.095 4.470 0.371 0.000 0.283 120 S C -0.857 173.887 174.600 0.241 0.000 1.141 120 S CA -0.965 57.392 58.200 0.261 0.000 0.902 120 S CB 0.681 64.049 63.200 0.281 0.000 1.104 120 S HN 0.760 nan 8.310 nan 0.000 0.454 121 I N 3.495 124.178 120.570 0.189 0.000 2.278 121 I HA 0.231 4.624 4.170 0.371 0.000 0.296 121 I C -0.516 175.649 176.117 0.081 0.000 1.121 121 I CA -0.176 61.213 61.300 0.149 0.000 1.267 121 I CB -0.254 37.853 38.000 0.178 0.000 1.447 121 I HN 0.587 nan 8.210 nan 0.000 0.509 122 Y N 5.369 125.580 120.300 -0.148 0.000 2.230 122 Y HA 0.365 5.132 4.550 0.363 0.000 0.354 122 Y C 0.530 176.231 175.900 -0.332 0.000 1.343 122 Y CA -0.850 57.099 58.100 -0.251 0.000 1.693 122 Y CB 0.617 38.875 38.460 -0.337 0.000 1.553 122 Y HN 0.462 nan 8.280 nan 0.000 0.599 123 M N 1.384 120.801 119.600 -0.305 0.000 2.073 123 M HA 0.408 5.110 4.480 0.371 0.000 0.261 123 M C -2.231 173.878 176.300 -0.318 0.000 0.928 123 M CA -0.091 54.923 55.300 -0.478 0.000 1.006 123 M CB 0.278 32.489 32.600 -0.648 0.000 1.893 123 M HN 0.347 nan 8.290 nan 0.000 0.440 124 F N 3.589 123.472 119.950 -0.111 0.000 2.399 124 F HA 0.645 5.378 4.527 0.343 0.000 0.313 124 F C -0.090 175.926 175.800 0.360 0.000 1.202 124 F CA 0.462 58.528 58.000 0.109 0.000 1.192 124 F CB 0.794 39.804 39.000 0.016 0.000 1.256 124 F HN 0.579 nan 8.300 nan 0.000 0.558 125 Y N -0.906 119.796 120.300 0.670 0.000 2.583 125 Y HA 0.419 5.124 4.550 0.259 0.000 0.330 125 Y C -1.279 174.706 175.900 0.141 0.000 1.185 125 Y CA -1.530 56.855 58.100 0.475 0.000 1.107 125 Y CB 0.609 39.126 38.460 0.094 0.000 1.344 125 Y HN 0.683 nan 8.280 nan 0.000 0.463 126 Q N 2.356 121.976 119.800 -0.301 0.000 3.022 126 Q HA 0.600 5.162 4.340 0.371 0.000 0.313 126 Q C -1.507 174.435 176.000 -0.097 0.000 1.018 126 Q CA -1.328 54.150 55.803 -0.543 0.000 0.799 126 Q CB 2.500 30.391 28.738 -1.412 0.000 1.498 126 Q HN 0.766 nan 8.270 nan 0.000 0.494 127 K N -0.332 119.903 120.400 -0.275 0.000 2.118 127 K HA 0.297 4.840 4.320 0.371 0.000 0.264 127 K C 0.352 176.711 176.600 -0.402 0.000 1.000 127 K CA -0.313 55.747 56.287 -0.378 0.000 0.929 127 K CB 1.423 33.724 32.500 -0.331 0.000 1.021 127 K HN 0.429 nan 8.250 nan 0.000 0.463 128 V N 2.221 121.864 119.914 -0.452 0.000 3.510 128 V HA -0.008 4.334 4.120 0.371 0.000 0.270 128 V C 1.221 177.095 176.094 -0.366 0.000 1.201 128 V CA 1.744 63.748 62.300 -0.494 0.000 1.166 128 V CB 0.138 31.635 31.823 -0.544 0.000 0.825 128 V HN 0.998 nan 8.190 nan 0.000 0.484 129 G N -0.549 108.094 108.800 -0.261 0.000 3.020 129 G HA2 0.113 4.296 3.960 0.371 0.000 0.217 129 G HA3 0.113 4.296 3.960 0.371 0.000 0.217 129 G C 0.378 175.196 174.900 -0.138 0.000 1.144 129 G CA -0.204 44.793 45.100 -0.171 0.000 0.760 129 G HN 0.503 nan 8.290 nan 0.000 0.548 130 E N -0.487 119.611 120.200 -0.170 0.000 2.314 130 E HA 0.484 5.056 4.350 0.371 0.000 0.262 130 E C 1.296 177.844 176.600 -0.086 0.000 1.093 130 E CA 0.227 56.545 56.400 -0.137 0.000 0.908 130 E CB 1.420 31.007 29.700 -0.189 0.000 1.091 130 E HN 0.130 nan 8.360 nan 0.000 0.425 131 T N -2.773 111.752 114.554 -0.048 0.000 3.174 131 T HA 0.082 4.654 4.350 0.371 0.000 0.252 131 T C 1.081 175.811 174.700 0.049 0.000 0.984 131 T CA -0.063 62.047 62.100 0.017 0.000 1.113 131 T CB -0.106 68.779 68.868 0.028 0.000 1.088 131 T HN 0.243 nan 8.240 nan 0.000 0.442 132 S N 1.568 117.284 115.700 0.027 0.000 2.810 132 S HA -0.000 4.692 4.470 0.371 0.000 0.329 132 S C 1.452 176.138 174.600 0.143 0.000 1.231 132 S CA 0.187 58.424 58.200 0.061 0.000 1.042 132 S CB -0.411 62.805 63.200 0.026 0.000 0.756 132 S HN 0.491 nan 8.310 nan 0.000 0.504 133 I N 4.449 125.137 120.570 0.198 0.000 2.182 133 I HA -0.268 4.124 4.170 0.371 0.000 0.248 133 I C 1.484 177.785 176.117 0.307 0.000 1.073 133 I CA 2.185 63.667 61.300 0.303 0.000 1.335 133 I CB -0.234 37.857 38.000 0.150 0.000 1.031 133 I HN 0.720 nan 8.210 nan 0.000 0.420 134 D N -0.029 120.462 120.400 0.151 0.000 2.392 134 D HA -0.077 4.785 4.640 0.371 0.000 0.228 134 D C 2.038 178.378 176.300 0.067 0.000 1.003 134 D CA 1.106 55.167 54.000 0.102 0.000 0.917 134 D CB -0.229 40.601 40.800 0.049 0.000 0.890 134 D HN 0.593 nan 8.370 nan 0.000 0.532 135 S N -1.047 114.672 115.700 0.032 0.000 2.605 135 S HA -0.036 4.657 4.470 0.371 0.000 0.217 135 S C 0.664 175.080 174.600 -0.305 0.000 0.958 135 S CA -0.704 57.395 58.200 -0.168 0.000 0.919 135 S CB -0.484 62.535 63.200 -0.301 0.000 0.780 135 S HN 0.235 nan 8.310 nan 0.000 0.507 136 W N 3.519 124.798 121.300 -0.035 0.000 2.987 136 W HA 0.400 5.266 4.660 0.343 0.000 0.441 136 W C -0.004 176.452 176.519 -0.105 0.000 0.853 136 W CA -1.144 56.177 57.345 -0.040 0.000 2.222 136 W CB 0.124 29.628 29.460 0.072 0.000 1.139 136 W HN 0.021 nan 8.180 nan 0.000 0.819 137 K N 1.862 122.165 120.400 -0.161 0.000 2.572 137 K HA -0.216 4.327 4.320 0.371 0.000 0.273 137 K C 0.171 176.644 176.600 -0.213 0.000 0.990 137 K CA 0.516 56.631 56.287 -0.287 0.000 1.097 137 K CB 0.164 32.326 32.500 -0.565 0.000 0.819 137 K HN 0.124 nan 8.250 nan 0.000 0.482 138 N N 0.902 119.568 118.700 -0.056 0.000 2.426 138 N HA 0.208 5.170 4.740 0.371 0.000 0.275 138 N C -0.172 175.272 175.510 -0.110 0.000 1.019 138 N CA -0.372 52.431 53.050 -0.412 0.000 0.941 138 N CB 1.659 39.626 38.487 -0.868 0.000 1.123 138 N HN 0.506 nan 8.380 nan 0.000 0.486 139 A N 2.408 125.197 122.820 -0.052 0.000 2.337 139 A HA 0.539 5.082 4.320 0.371 0.000 0.227 139 A C 0.974 178.439 177.584 -0.199 0.000 1.259 139 A CA 0.263 52.263 52.037 -0.061 0.000 0.870 139 A CB -1.346 17.541 19.000 -0.188 0.000 0.927 139 A HN 1.353 nan 8.150 nan 0.000 0.497 140 G N -0.612 108.047 108.800 -0.234 0.000 2.730 140 G HA2 -0.138 4.044 3.960 0.371 0.000 0.686 140 G HA3 -0.138 4.044 3.960 0.371 0.000 0.686 140 G C -0.425 174.159 174.900 -0.528 0.000 1.343 140 G CA -0.746 44.162 45.100 -0.320 0.000 0.826 140 G HN 0.552 nan 8.290 nan 0.000 0.582 141 R N 0.275 120.294 120.500 -0.801 0.000 2.502 141 R HA 0.187 4.749 4.340 0.371 0.000 0.292 141 R C 1.843 177.898 176.300 -0.409 0.000 0.998 141 R CA 0.316 55.963 56.100 -0.756 0.000 1.056 141 R CB 0.595 30.529 30.300 -0.610 0.000 0.939 141 R HN 0.455 nan 8.270 nan 0.000 0.411 142 V N 4.557 124.266 119.914 -0.342 0.000 2.332 142 V HA -0.218 4.124 4.120 0.371 0.000 0.248 142 V C 0.798 176.546 176.094 -0.576 0.000 1.055 142 V CA 1.662 63.690 62.300 -0.453 0.000 1.038 142 V CB -0.315 31.200 31.823 -0.513 0.000 0.651 142 V HN 0.454 nan 8.190 nan 0.000 0.450 143 F N -0.476 119.355 119.950 -0.198 0.000 2.425 143 F HA 0.477 5.231 4.527 0.379 0.000 0.331 143 F C 0.464 176.204 175.800 -0.100 0.000 1.085 143 F CA -0.794 57.121 58.000 -0.140 0.000 1.028 143 F CB 0.888 39.823 39.000 -0.108 0.000 1.177 143 F HN -0.221 nan 8.300 nan 0.000 0.487 144 K N 1.689 122.188 120.400 0.165 0.000 2.172 144 K HA 0.092 4.635 4.320 0.371 0.000 0.276 144 K C 0.463 177.135 176.600 0.119 0.000 1.013 144 K CA -0.508 55.835 56.287 0.093 0.000 0.913 144 K CB 1.021 33.568 32.500 0.078 0.000 1.055 144 K HN 0.621 nan 8.250 nan 0.000 0.461 145 D N 0.908 121.362 120.400 0.090 0.000 2.158 145 D HA -0.174 4.688 4.640 0.371 0.000 0.197 145 D C 1.636 178.023 176.300 0.146 0.000 0.995 145 D CA 1.819 55.879 54.000 0.101 0.000 0.846 145 D CB 0.108 40.976 40.800 0.113 0.000 0.941 145 D HN 0.601 nan 8.370 nan 0.000 0.456 146 S N 0.561 116.365 115.700 0.174 0.000 2.440 146 S HA -0.173 4.520 4.470 0.371 0.000 0.238 146 S C 1.485 176.215 174.600 0.216 0.000 1.010 146 S CA 0.949 59.294 58.200 0.241 0.000 0.972 146 S CB -0.045 63.248 63.200 0.154 0.000 0.774 146 S HN 0.096 nan 8.310 nan 0.000 0.501 147 D N 2.826 123.308 120.400 0.137 0.000 2.084 147 D HA -0.121 4.742 4.640 0.371 0.000 0.194 147 D C 2.166 178.431 176.300 -0.059 0.000 0.990 147 D CA 1.649 55.742 54.000 0.156 0.000 0.826 147 D CB -0.300 40.732 40.800 0.386 0.000 0.971 147 D HN 0.628 nan 8.370 nan 0.000 0.453 148 K N 0.495 120.683 120.400 -0.352 0.000 2.144 148 K HA -0.205 4.338 4.320 0.371 0.000 0.209 148 K C 2.156 178.399 176.600 -0.596 0.000 1.047 148 K CA 1.170 57.069 56.287 -0.647 0.000 0.927 148 K CB -0.753 31.242 32.500 -0.842 0.000 0.716 148 K HN 0.225 nan 8.250 nan 0.000 0.454 149 F N 2.456 122.363 119.950 -0.070 0.000 2.074 149 F HA -0.022 4.728 4.527 0.373 0.000 0.290 149 F C 2.190 177.963 175.800 -0.045 0.000 1.118 149 F CA 0.791 58.758 58.000 -0.056 0.000 1.199 149 F CB -1.057 37.928 39.000 -0.026 0.000 1.012 149 F HN -0.098 nan 8.300 nan 0.000 0.472 150 D N 0.663 121.170 120.400 0.177 0.000 2.254 150 D HA -0.236 4.626 4.640 0.371 0.000 0.201 150 D C 2.242 178.576 176.300 0.057 0.000 0.998 150 D CA 1.426 55.493 54.000 0.112 0.000 0.885 150 D CB -0.606 40.266 40.800 0.121 0.000 0.915 150 D HN 0.265 nan 8.370 nan 0.000 0.460 151 A N 0.822 123.630 122.820 -0.020 0.000 1.892 151 A HA -0.240 4.303 4.320 0.371 0.000 0.218 151 A C 0.996 178.539 177.584 -0.068 0.000 1.188 151 A CA 1.745 53.716 52.037 -0.110 0.000 0.631 151 A CB -0.124 18.593 19.000 -0.473 0.000 0.822 151 A HN 0.312 nan 8.150 nan 0.000 0.447 152 N N -0.643 118.024 118.700 -0.055 0.000 2.920 152 N HA -0.147 4.815 4.740 0.371 0.000 0.247 152 N C -0.828 174.653 175.510 -0.049 0.000 1.123 152 N CA 1.192 54.227 53.050 -0.025 0.000 0.711 152 N CB -1.488 36.999 38.487 -0.000 0.000 1.065 152 N HN 0.754 nan 8.380 nan 0.000 0.554 153 D N -0.476 119.865 120.400 -0.098 0.000 2.454 153 D HA 0.483 5.345 4.640 0.371 0.000 0.247 153 D C 0.989 177.236 176.300 -0.088 0.000 1.129 153 D CA -0.347 53.592 54.000 -0.102 0.000 0.877 153 D CB 0.940 41.640 40.800 -0.166 0.000 1.082 153 D HN -0.021 nan 8.370 nan 0.000 0.537 154 S N 3.172 118.841 115.700 -0.052 0.000 2.422 154 S HA -0.239 4.453 4.470 0.371 0.000 0.248 154 S C 1.952 176.518 174.600 -0.057 0.000 1.069 154 S CA 1.620 59.796 58.200 -0.039 0.000 1.214 154 S CB -0.308 62.873 63.200 -0.032 0.000 1.122 154 S HN 0.705 nan 8.310 nan 0.000 0.432 155 I N 0.718 121.244 120.570 -0.074 0.000 2.423 155 I HA -0.157 4.235 4.170 0.371 0.000 0.254 155 I C 2.019 178.067 176.117 -0.115 0.000 1.151 155 I CA 1.295 62.541 61.300 -0.090 0.000 1.421 155 I CB -0.898 37.047 38.000 -0.092 0.000 1.079 155 I HN 0.266 nan 8.210 nan 0.000 0.431 156 L N 1.435 122.569 121.223 -0.149 0.000 2.478 156 L HA -0.085 4.477 4.340 0.371 0.000 0.223 156 L C 2.057 178.776 176.870 -0.251 0.000 1.140 156 L CA 0.778 55.483 54.840 -0.224 0.000 0.842 156 L CB -0.190 41.664 42.059 -0.342 0.000 0.953 156 L HN 0.389 nan 8.230 nan 0.000 0.452 157 K N -2.169 118.140 120.400 -0.152 0.000 2.446 157 K HA 0.106 4.648 4.320 0.371 0.000 0.203 157 K C -0.191 176.398 176.600 -0.018 0.000 1.027 157 K CA 0.105 56.328 56.287 -0.107 0.000 1.166 157 K CB 0.292 32.894 32.500 0.169 0.000 0.869 157 K HN 0.054 nan 8.250 nan 0.000 0.504 158 D N 0.724 121.079 120.400 -0.076 0.000 2.500 158 D HA -0.028 4.834 4.640 0.371 0.000 0.217 158 D C -0.121 176.103 176.300 -0.127 0.000 1.159 158 D CA -0.052 53.913 54.000 -0.059 0.000 0.828 158 D CB 0.372 41.154 40.800 -0.031 0.000 1.039 158 D HN 0.158 nan 8.370 nan 0.000 0.512 159 Q N 0.934 120.641 119.800 -0.154 0.000 2.304 159 Q HA 0.044 4.607 4.340 0.371 0.000 0.301 159 Q C 0.764 176.681 176.000 -0.139 0.000 1.063 159 Q CA 0.928 56.635 55.803 -0.160 0.000 0.947 159 Q CB 0.684 29.333 28.738 -0.148 0.000 1.201 159 Q HN 0.232 nan 8.270 nan 0.000 0.389 160 T N 0.170 114.630 114.554 -0.156 0.000 3.130 160 T HA 0.213 4.786 4.350 0.371 0.000 0.288 160 T C -0.202 174.529 174.700 0.052 0.000 0.936 160 T CA -0.292 61.762 62.100 -0.078 0.000 0.897 160 T CB 0.550 69.332 68.868 -0.142 0.000 1.178 160 T HN 0.570 nan 8.240 nan 0.000 0.543 161 Q N 0.676 120.545 119.800 0.116 0.000 2.378 161 Q HA 0.256 4.819 4.340 0.371 0.000 0.262 161 Q C -1.786 174.395 176.000 0.302 0.000 0.978 161 Q CA -0.346 55.627 55.803 0.283 0.000 0.918 161 Q CB 2.506 31.515 28.738 0.451 0.000 1.415 161 Q HN 0.421 nan 8.270 nan 0.000 0.409 162 E N 2.041 122.485 120.200 0.407 0.000 2.001 162 E HA 0.154 4.727 4.350 0.371 0.000 0.279 162 E C -0.711 176.362 176.600 0.789 0.000 1.045 162 E CA -0.206 56.531 56.400 0.561 0.000 0.833 162 E CB 0.757 30.608 29.700 0.253 0.000 1.077 162 E HN 0.266 nan 8.360 nan 0.000 0.397 163 W N 1.204 122.789 121.300 0.475 0.000 1.998 163 W HA 0.500 5.382 4.660 0.370 0.000 0.441 163 W C 0.585 177.344 176.519 0.401 0.000 1.859 163 W CA -1.112 56.429 57.345 0.327 0.000 2.071 163 W CB 0.084 29.619 29.460 0.125 0.000 1.474 163 W HN 0.341 nan 8.180 nan 0.000 0.734 164 A N 0.452 123.510 122.820 0.398 0.000 2.322 164 A HA 0.693 5.235 4.320 0.371 0.000 0.269 164 A C 0.349 177.755 177.584 -0.298 0.000 1.094 164 A CA 0.625 52.690 52.037 0.047 0.000 0.807 164 A CB 0.325 19.332 19.000 0.012 0.000 1.047 164 A HN 0.753 nan 8.150 nan 0.000 0.487 165 G N -0.529 107.627 108.800 -1.073 0.000 3.400 165 G HA2 0.582 4.764 3.960 0.371 0.000 0.167 165 G HA3 0.582 4.764 3.960 0.371 0.000 0.167 165 G C -0.230 174.000 174.900 -1.115 0.000 1.196 165 G CA 0.608 45.261 45.100 -0.745 0.000 1.174 165 G HN 1.183 nan 8.290 nan 0.000 0.681 166 S N -1.429 113.804 115.700 -0.779 0.000 2.903 166 S HA 0.825 5.517 4.470 0.371 0.000 0.314 166 S C -0.981 173.579 174.600 -0.067 0.000 1.177 166 S CA -0.048 57.903 58.200 -0.416 0.000 0.859 166 S CB 1.703 64.905 63.200 0.004 0.000 1.265 166 S HN 1.937 nan 8.310 nan 0.000 0.584 167 A N 1.068 124.013 122.820 0.208 0.000 2.686 167 A HA 0.634 5.177 4.320 0.371 0.000 0.299 167 A C -0.310 177.369 177.584 0.159 0.000 1.151 167 A CA -0.412 51.705 52.037 0.133 0.000 0.851 167 A CB 0.601 19.680 19.000 0.130 0.000 1.448 167 A HN 0.527 nan 8.150 nan 0.000 0.404 168 T N 0.497 115.095 114.554 0.072 0.000 2.900 168 T HA 0.691 5.263 4.350 0.371 0.000 0.326 168 T C -0.819 173.991 174.700 0.183 0.000 1.145 168 T CA 0.286 62.416 62.100 0.050 0.000 0.963 168 T CB 0.264 68.932 68.868 -0.332 0.000 1.512 168 T HN 1.269 nan 8.240 nan 0.000 0.552 169 F N 1.991 121.959 119.950 0.030 0.000 2.915 169 F HA 0.377 5.177 4.527 0.455 0.000 0.350 169 F C -0.026 175.836 175.800 0.103 0.000 1.248 169 F CA -1.027 57.030 58.000 0.096 0.000 1.084 169 F CB 0.450 39.558 39.000 0.179 0.000 1.391 169 F HN 0.590 nan 8.300 nan 0.000 0.548 170 T N 1.678 116.120 114.554 -0.187 0.000 2.926 170 T HA 0.224 4.797 4.350 0.371 0.000 0.307 170 T C 1.333 175.818 174.700 -0.359 0.000 1.059 170 T CA 0.242 62.227 62.100 -0.191 0.000 1.122 170 T CB 1.074 69.938 68.868 -0.008 0.000 0.972 170 T HN 0.799 nan 8.240 nan 0.000 0.545 171 S N 1.246 116.843 115.700 -0.172 0.000 2.420 171 S HA -0.181 4.512 4.470 0.371 0.000 0.237 171 S C 1.143 175.663 174.600 -0.133 0.000 1.023 171 S CA 1.094 59.204 58.200 -0.150 0.000 0.991 171 S CB -0.621 62.548 63.200 -0.052 0.000 0.792 171 S HN 0.967 nan 8.310 nan 0.000 0.488 172 D N 0.999 121.348 120.400 -0.085 0.000 2.706 172 D HA 0.287 5.150 4.640 0.371 0.000 0.236 172 D C 1.036 177.331 176.300 -0.009 0.000 1.231 172 D CA 0.013 53.993 54.000 -0.032 0.000 0.828 172 D CB -0.799 40.005 40.800 0.006 0.000 1.015 172 D HN 0.447 nan 8.370 nan 0.000 0.484 173 G N 0.981 109.729 108.800 -0.088 0.000 2.321 173 G HA2 -0.304 3.879 3.960 0.371 0.000 0.287 173 G HA3 -0.304 3.879 3.960 0.371 0.000 0.287 173 G C 0.199 175.321 174.900 0.370 0.000 1.018 173 G CA 0.348 45.502 45.100 0.089 0.000 0.855 173 G HN 0.405 nan 8.290 nan 0.000 0.507 174 K N -0.735 119.806 120.400 0.235 0.000 2.210 174 K HA 0.737 5.280 4.320 0.371 0.000 0.236 174 K C 0.496 177.328 176.600 0.386 0.000 1.016 174 K CA -1.094 55.367 56.287 0.291 0.000 0.913 174 K CB 1.262 33.835 32.500 0.121 0.000 1.141 174 K HN 0.180 nan 8.250 nan 0.000 0.462 175 I N 1.709 122.386 120.570 0.178 0.000 2.382 175 I HA 0.266 4.659 4.170 0.371 0.000 0.286 175 I C -0.244 175.816 176.117 -0.095 0.000 1.002 175 I CA -0.906 60.438 61.300 0.073 0.000 1.135 175 I CB 1.538 39.472 38.000 -0.110 0.000 1.288 175 I HN 0.275 nan 8.210 nan 0.000 0.448 176 R N 6.783 127.183 120.500 -0.167 0.000 2.310 176 R HA 0.614 5.177 4.340 0.371 0.000 0.324 176 R C -1.833 174.176 176.300 -0.485 0.000 0.955 176 R CA -0.477 55.358 56.100 -0.441 0.000 0.830 176 R CB 1.134 31.055 30.300 -0.631 0.000 1.154 176 R HN 0.596 nan 8.270 nan 0.000 0.458 177 L N 4.943 125.829 121.223 -0.561 0.000 2.317 177 L HA 0.691 5.253 4.340 0.371 0.000 0.281 177 L C -1.622 174.940 176.870 -0.513 0.000 1.024 177 L CA -0.232 54.355 54.840 -0.423 0.000 0.810 177 L CB 0.926 42.781 42.059 -0.339 0.000 1.240 177 L HN 0.604 nan 8.230 nan 0.000 0.427 178 F N 4.902 124.824 119.950 -0.047 0.000 2.546 178 F HA 0.713 5.459 4.527 0.365 0.000 0.320 178 F C -0.426 175.435 175.800 0.102 0.000 1.076 178 F CA -0.467 57.548 58.000 0.025 0.000 0.928 178 F CB 1.620 40.599 39.000 -0.035 0.000 1.189 178 F HN 0.585 nan 8.300 nan 0.000 0.465 179 Y N -2.142 118.229 120.300 0.118 0.000 2.788 179 Y HA 0.612 5.386 4.550 0.374 0.000 0.335 179 Y C -1.397 174.571 175.900 0.113 0.000 1.287 179 Y CA -1.533 56.612 58.100 0.074 0.000 1.068 179 Y CB 0.735 39.308 38.460 0.190 0.000 1.340 179 Y HN 0.432 nan 8.280 nan 0.000 0.449 180 T N 2.065 116.548 114.554 -0.118 0.000 2.729 180 T HA 0.195 4.768 4.350 0.371 0.000 0.296 180 T C -0.818 173.675 174.700 -0.345 0.000 0.928 180 T CA -0.299 61.721 62.100 -0.132 0.000 1.045 180 T CB 0.387 69.425 68.868 0.283 0.000 0.902 180 T HN 0.610 nan 8.240 nan 0.000 0.500 181 D N 3.880 124.026 120.400 -0.423 0.000 2.500 181 D HA 0.233 5.095 4.640 0.371 0.000 0.219 181 D C -0.546 175.708 176.300 -0.077 0.000 1.137 181 D CA -0.930 52.903 54.000 -0.279 0.000 0.946 181 D CB -0.391 40.232 40.800 -0.294 0.000 1.022 181 D HN 0.514 nan 8.370 nan 0.000 0.518 182 F N 1.659 121.443 119.950 -0.277 0.000 2.575 182 F HA 0.675 5.424 4.527 0.371 0.000 0.330 182 F C -0.925 174.729 175.800 -0.243 0.000 1.056 182 F CA -0.810 57.003 58.000 -0.312 0.000 0.964 182 F CB 1.721 40.370 39.000 -0.585 0.000 1.258 182 F HN 0.133 nan 8.300 nan 0.000 0.484 183 S N 1.476 116.452 115.700 -1.206 0.000 2.571 183 S HA 0.486 5.179 4.470 0.371 0.000 0.284 183 S C 0.051 173.995 174.600 -1.092 0.000 1.128 183 S CA -0.263 57.336 58.200 -1.003 0.000 0.970 183 S CB 1.099 64.064 63.200 -0.392 0.000 1.039 183 S HN 1.217 nan 8.310 nan 0.000 0.485 184 G N 1.692 110.020 108.800 -0.787 0.000 2.920 184 G HA2 0.009 4.191 3.960 0.371 0.000 0.208 184 G HA3 0.009 4.191 3.960 0.371 0.000 0.208 184 G C 1.079 175.845 174.900 -0.224 0.000 1.159 184 G CA -0.047 44.848 45.100 -0.343 0.000 0.784 184 G HN 0.606 nan 8.290 nan 0.000 0.535 185 K N 0.297 120.543 120.400 -0.257 0.000 2.284 185 K HA 0.003 4.546 4.320 0.371 0.000 0.198 185 K C 0.318 176.707 176.600 -0.351 0.000 1.048 185 K CA 0.301 56.434 56.287 -0.256 0.000 0.987 185 K CB -0.040 32.354 32.500 -0.177 0.000 0.800 185 K HN 0.298 nan 8.250 nan 0.000 0.486 186 H N -0.142 118.814 119.070 -0.190 0.000 2.507 186 H HA 0.105 4.883 4.556 0.371 0.000 0.281 186 H C -0.855 174.554 175.328 0.135 0.000 1.160 186 H CA -0.269 55.738 56.048 -0.069 0.000 0.981 186 H CB -0.289 29.471 29.762 -0.002 0.000 1.665 186 H HN 0.102 nan 8.280 nan 0.000 0.554 187 Y N -0.795 119.587 120.300 0.135 0.000 4.366 187 Y HA -0.250 4.522 4.550 0.371 0.000 0.236 187 Y C 1.502 177.676 175.900 0.456 0.000 1.142 187 Y CA 0.969 59.263 58.100 0.323 0.000 2.024 187 Y CB -1.595 36.974 38.460 0.181 0.000 1.621 187 Y HN 0.571 nan 8.280 nan 0.000 0.694 188 G N 0.178 109.199 108.800 0.369 0.000 2.160 188 G HA2 -0.364 3.819 3.960 0.371 0.000 0.244 188 G HA3 -0.364 3.819 3.960 0.371 0.000 0.244 188 G C 0.210 175.365 174.900 0.426 0.000 1.022 188 G CA 0.125 45.492 45.100 0.444 0.000 0.741 188 G HN 0.577 nan 8.290 nan 0.000 0.508 189 K N 0.212 120.765 120.400 0.256 0.000 2.436 189 K HA 0.232 4.775 4.320 0.371 0.000 0.282 189 K C 0.381 177.090 176.600 0.182 0.000 1.044 189 K CA 0.245 56.680 56.287 0.246 0.000 1.028 189 K CB 0.204 32.784 32.500 0.133 0.000 0.919 189 K HN 0.421 nan 8.250 nan 0.000 0.474 190 Q N 1.980 121.876 119.800 0.160 0.000 2.257 190 Q HA 0.244 4.807 4.340 0.371 0.000 0.255 190 Q C -0.912 175.081 176.000 -0.011 0.000 0.920 190 Q CA -0.118 55.724 55.803 0.064 0.000 0.927 190 Q CB 2.160 30.886 28.738 -0.020 0.000 1.229 190 Q HN 0.520 nan 8.270 nan 0.000 0.433 191 T N 2.017 116.540 114.554 -0.052 0.000 2.916 191 T HA 0.483 5.056 4.350 0.371 0.000 0.292 191 T C -1.032 173.595 174.700 -0.122 0.000 1.055 191 T CA -0.648 61.396 62.100 -0.093 0.000 1.009 191 T CB 0.721 69.530 68.868 -0.098 0.000 1.118 191 T HN 0.385 nan 8.240 nan 0.000 0.497 192 L N 3.395 124.565 121.223 -0.088 0.000 2.268 192 L HA 0.369 4.931 4.340 0.371 0.000 0.289 192 L C 0.280 177.121 176.870 -0.048 0.000 1.064 192 L CA -0.124 54.672 54.840 -0.072 0.000 0.824 192 L CB 0.680 42.726 42.059 -0.022 0.000 1.202 192 L HN 0.634 nan 8.230 nan 0.000 0.433 193 T N 1.558 116.037 114.554 -0.125 0.000 2.918 193 T HA 0.591 5.163 4.350 0.371 0.000 0.286 193 T C 0.062 174.800 174.700 0.065 0.000 1.026 193 T CA -0.292 61.758 62.100 -0.083 0.000 1.031 193 T CB 2.530 71.190 68.868 -0.346 0.000 1.046 193 T HN 0.669 nan 8.240 nan 0.000 0.479 194 T N -0.437 114.194 114.554 0.128 0.000 2.681 194 T HA 0.821 5.394 4.350 0.371 0.000 0.296 194 T C -2.058 172.637 174.700 -0.008 0.000 1.157 194 T CA -0.046 62.013 62.100 -0.068 0.000 1.025 194 T CB 1.406 70.091 68.868 -0.305 0.000 1.441 194 T HN 1.189 nan 8.240 nan 0.000 0.504 195 A N 1.151 123.820 122.820 -0.251 0.000 2.583 195 A HA 0.551 5.094 4.320 0.371 0.000 0.300 195 A C -1.290 176.101 177.584 -0.321 0.000 0.966 195 A CA -0.581 51.320 52.037 -0.226 0.000 0.673 195 A CB 0.724 19.527 19.000 -0.328 0.000 1.297 195 A HN 1.004 nan 8.150 nan 0.000 0.418 196 Q N 0.662 120.318 119.800 -0.240 0.000 2.230 196 Q HA 0.644 5.207 4.340 0.371 0.000 0.248 196 Q C -1.147 174.719 176.000 -0.224 0.000 0.915 196 Q CA -0.565 55.105 55.803 -0.222 0.000 0.900 196 Q CB 1.507 30.170 28.738 -0.125 0.000 1.229 196 Q HN 0.808 nan 8.270 nan 0.000 0.439 197 V N 4.677 124.467 119.914 -0.207 0.000 2.180 197 V HA 0.147 4.489 4.120 0.371 0.000 0.265 197 V C -0.331 175.653 176.094 -0.183 0.000 1.214 197 V CA -0.831 61.330 62.300 -0.231 0.000 1.130 197 V CB -0.046 31.639 31.823 -0.230 0.000 1.266 197 V HN 0.768 nan 8.190 nan 0.000 0.473 198 N N 2.034 120.649 118.700 -0.141 0.000 2.219 198 N HA 0.115 5.078 4.740 0.371 0.000 0.263 198 N C -0.366 175.066 175.510 -0.130 0.000 1.269 198 N CA 0.668 53.662 53.050 -0.094 0.000 0.831 198 N CB 1.348 39.790 38.487 -0.075 0.000 1.059 198 N HN 0.369 nan 8.380 nan 0.000 0.475 199 V N 0.639 120.493 119.914 -0.100 0.000 3.177 199 V HA 0.252 4.595 4.120 0.371 0.000 0.287 199 V C -1.041 174.998 176.094 -0.092 0.000 1.465 199 V CA -0.849 61.363 62.300 -0.147 0.000 1.020 199 V CB 2.323 33.998 31.823 -0.248 0.000 1.152 199 V HN 0.733 nan 8.190 nan 0.000 0.448 200 S N 2.014 117.634 115.700 -0.133 0.000 2.513 200 S HA 0.943 5.635 4.470 0.371 0.000 0.299 200 S C -0.327 174.161 174.600 -0.186 0.000 1.087 200 S CA -0.342 57.780 58.200 -0.130 0.000 1.012 200 S CB 2.034 65.167 63.200 -0.113 0.000 1.044 200 S HN 1.371 nan 8.310 nan 0.000 0.485 201 A N 1.888 124.572 122.820 -0.226 0.000 2.337 201 A HA 0.861 5.404 4.320 0.371 0.000 0.329 201 A C -0.071 177.418 177.584 -0.158 0.000 1.146 201 A CA -0.797 51.085 52.037 -0.258 0.000 0.800 201 A CB 0.943 19.744 19.000 -0.333 0.000 1.220 201 A HN 1.074 nan 8.150 nan 0.000 0.472 202 S N 0.730 116.367 115.700 -0.106 0.000 2.526 202 S HA 0.401 5.094 4.470 0.371 0.000 0.293 202 S C -0.191 174.478 174.600 0.114 0.000 1.092 202 S CA -0.586 57.610 58.200 -0.007 0.000 0.980 202 S CB 1.544 64.731 63.200 -0.021 0.000 1.048 202 S HN 0.541 nan 8.310 nan 0.000 0.483 203 D N 1.489 121.952 120.400 0.105 0.000 2.434 203 D HA -0.139 4.724 4.640 0.371 0.000 0.215 203 D C 1.482 177.864 176.300 0.137 0.000 0.981 203 D CA 2.053 56.120 54.000 0.112 0.000 0.995 203 D CB -0.034 40.796 40.800 0.050 0.000 0.854 203 D HN 0.683 nan 8.370 nan 0.000 0.490 204 S N -3.488 112.323 115.700 0.185 0.000 2.874 204 S HA 0.114 4.807 4.470 0.371 0.000 0.271 204 S C 0.668 175.429 174.600 0.268 0.000 1.061 204 S CA 0.219 58.529 58.200 0.183 0.000 1.029 204 S CB 0.548 63.804 63.200 0.093 0.000 0.925 204 S HN 0.109 nan 8.310 nan 0.000 0.459 205 S N 0.577 116.380 115.700 0.171 0.000 2.810 205 S HA 0.820 5.512 4.470 0.371 0.000 0.315 205 S C -1.375 173.120 174.600 -0.175 0.000 1.138 205 S CA -0.735 57.527 58.200 0.103 0.000 0.889 205 S CB 1.690 64.928 63.200 0.063 0.000 1.236 205 S HN 0.547 nan 8.310 nan 0.000 0.548 206 L N 2.396 123.405 121.223 -0.357 0.000 2.628 206 L HA 0.421 4.983 4.340 0.371 0.000 0.258 206 L C -1.132 175.425 176.870 -0.521 0.000 1.027 206 L CA -0.415 54.057 54.840 -0.614 0.000 0.910 206 L CB 1.063 42.426 42.059 -1.160 0.000 1.157 206 L HN 0.826 nan 8.230 nan 0.000 0.452 207 N N 4.486 122.994 118.700 -0.320 0.000 2.476 207 N HA 0.493 5.456 4.740 0.371 0.000 0.276 207 N C -0.286 175.068 175.510 -0.260 0.000 1.204 207 N CA -0.721 52.172 53.050 -0.262 0.000 0.974 207 N CB 2.202 40.588 38.487 -0.169 0.000 1.204 207 N HN 0.402 nan 8.380 nan 0.000 0.543 208 I N 1.731 122.162 120.570 -0.232 0.000 2.517 208 I HA 0.068 4.461 4.170 0.371 0.000 0.289 208 I C 1.073 177.086 176.117 -0.175 0.000 1.149 208 I CA -0.214 60.951 61.300 -0.226 0.000 1.189 208 I CB -0.777 37.066 38.000 -0.262 0.000 1.641 208 I HN 0.459 nan 8.210 nan 0.000 0.560 209 N N 2.659 121.274 118.700 -0.141 0.000 2.161 209 N HA -0.204 4.759 4.740 0.371 0.000 0.199 209 N C 1.025 176.473 175.510 -0.104 0.000 0.990 209 N CA 1.589 54.576 53.050 -0.106 0.000 0.902 209 N CB -0.032 38.404 38.487 -0.085 0.000 1.074 209 N HN 0.641 nan 8.380 nan 0.000 0.556 210 G N -0.988 107.739 108.800 -0.122 0.000 2.341 210 G HA2 0.423 4.606 3.960 0.371 0.000 0.299 210 G HA3 0.423 4.606 3.960 0.371 0.000 0.299 210 G C -1.758 173.049 174.900 -0.155 0.000 1.274 210 G CA -0.177 44.852 45.100 -0.120 0.000 0.853 210 G HN 0.343 nan 8.290 nan 0.000 0.493 211 V N -1.787 118.046 119.914 -0.135 0.000 3.102 211 V HA 1.043 5.386 4.120 0.371 0.000 0.312 211 V C -0.520 175.543 176.094 -0.052 0.000 1.135 211 V CA -0.021 62.177 62.300 -0.169 0.000 1.022 211 V CB 1.669 33.298 31.823 -0.323 0.000 1.056 211 V HN 1.449 nan 8.190 nan 0.000 0.436 212 E N 0.227 120.400 120.200 -0.044 0.000 2.310 212 E HA 0.437 5.010 4.350 0.371 0.000 0.243 212 E C -0.809 175.823 176.600 0.054 0.000 1.027 212 E CA -0.491 55.932 56.400 0.039 0.000 0.887 212 E CB 0.167 29.882 29.700 0.026 0.000 1.828 212 E HN 0.721 nan 8.360 nan 0.000 0.456 213 D N -0.479 119.969 120.400 0.080 0.000 2.706 213 D HA -0.224 4.638 4.640 0.371 0.000 0.230 213 D C -1.357 175.031 176.300 0.146 0.000 1.184 213 D CA 0.639 54.694 54.000 0.090 0.000 0.628 213 D CB -0.891 39.942 40.800 0.054 0.000 1.019 213 D HN 0.408 nan 8.370 nan 0.000 0.415 214 Y N 1.551 121.874 120.300 0.038 0.000 2.535 214 Y HA 0.339 5.116 4.550 0.378 0.000 0.349 214 Y C 0.474 176.398 175.900 0.039 0.000 0.992 214 Y CA -0.734 57.402 58.100 0.061 0.000 1.248 214 Y CB -0.095 38.423 38.460 0.097 0.000 1.124 214 Y HN 0.158 nan 8.280 nan 0.000 0.520 215 K N 1.846 122.447 120.400 0.334 0.000 2.522 215 K HA 0.769 5.312 4.320 0.371 0.000 0.275 215 K C -1.441 175.224 176.600 0.109 0.000 1.006 215 K CA -0.983 55.376 56.287 0.120 0.000 0.890 215 K CB 1.386 33.946 32.500 0.100 0.000 1.475 215 K HN 0.314 nan 8.250 nan 0.000 0.441 216 S N 0.957 116.677 115.700 0.032 0.000 2.454 216 S HA 0.367 5.060 4.470 0.371 0.000 0.306 216 S C 0.751 175.383 174.600 0.053 0.000 1.100 216 S CA -0.847 57.366 58.200 0.021 0.000 1.087 216 S CB 0.878 64.055 63.200 -0.039 0.000 1.019 216 S HN 0.582 nan 8.310 nan 0.000 0.480 217 I N 0.926 121.546 120.570 0.083 0.000 2.260 217 I HA 0.238 4.631 4.170 0.371 0.000 0.237 217 I C 0.218 176.452 176.117 0.194 0.000 1.075 217 I CA 1.016 62.389 61.300 0.122 0.000 1.376 217 I CB 0.108 38.182 38.000 0.124 0.000 1.107 217 I HN 0.555 nan 8.210 nan 0.000 0.420 218 F N 1.348 121.251 119.950 -0.078 0.000 2.551 218 F HA 0.305 5.054 4.527 0.370 0.000 0.316 218 F C -0.503 175.239 175.800 -0.097 0.000 1.089 218 F CA -1.560 56.381 58.000 -0.099 0.000 0.915 218 F CB 1.344 40.235 39.000 -0.181 0.000 1.186 218 F HN 0.172 nan 8.300 nan 0.000 0.456 219 D N 2.017 122.099 120.400 -0.530 0.000 2.563 219 D HA 0.398 5.260 4.640 0.371 0.000 0.237 219 D C 0.349 176.309 176.300 -0.568 0.000 1.282 219 D CA 0.236 53.990 54.000 -0.410 0.000 0.816 219 D CB 0.244 40.917 40.800 -0.213 0.000 1.066 219 D HN 0.899 nan 8.370 nan 0.000 0.501 220 G N 1.740 109.779 108.800 -1.270 0.000 2.788 220 G HA2 -0.096 4.087 3.960 0.371 0.000 0.686 220 G HA3 -0.096 4.087 3.960 0.371 0.000 0.686 220 G C -0.130 174.439 174.900 -0.553 0.000 1.147 220 G CA -0.113 44.552 45.100 -0.726 0.000 0.755 220 G HN 0.235 nan 8.290 nan 0.000 0.634 221 D N 0.759 121.101 120.400 -0.096 0.000 2.398 221 D HA 0.324 5.187 4.640 0.371 0.000 0.210 221 D C 1.755 178.073 176.300 0.030 0.000 1.094 221 D CA 0.972 55.007 54.000 0.057 0.000 0.839 221 D CB 0.135 41.135 40.800 0.334 0.000 0.963 221 D HN 2.151 nan 8.370 nan 0.000 0.506 222 G N 1.830 110.629 108.800 -0.000 0.000 2.396 222 G HA2 -0.398 3.785 3.960 0.371 0.000 0.242 222 G HA3 -0.398 3.785 3.960 0.371 0.000 0.242 222 G C 1.314 176.171 174.900 -0.072 0.000 1.069 222 G CA 0.700 45.779 45.100 -0.035 0.000 0.633 222 G HN 0.474 nan 8.290 nan 0.000 0.517 223 K N -0.937 119.420 120.400 -0.072 0.000 2.313 223 K HA 0.251 4.794 4.320 0.371 0.000 0.197 223 K C 2.238 178.716 176.600 -0.203 0.000 1.061 223 K CA 1.105 57.330 56.287 -0.102 0.000 0.980 223 K CB 0.212 32.676 32.500 -0.059 0.000 0.888 223 K HN 0.278 nan 8.250 nan 0.000 0.502 224 T N -0.153 114.251 114.554 -0.249 0.000 3.042 224 T HA 0.145 4.718 4.350 0.371 0.000 0.245 224 T C -0.320 173.946 174.700 -0.724 0.000 1.029 224 T CA 0.693 62.476 62.100 -0.528 0.000 1.120 224 T CB 0.117 68.613 68.868 -0.620 0.000 0.917 224 T HN -0.029 nan 8.240 nan 0.000 0.467 225 Y N 0.093 120.381 120.300 -0.020 0.000 2.705 225 Y HA 0.565 5.339 4.550 0.373 0.000 0.332 225 Y C -0.135 175.724 175.900 -0.069 0.000 1.157 225 Y CA -1.546 56.545 58.100 -0.015 0.000 1.091 225 Y CB 1.083 39.636 38.460 0.154 0.000 1.301 225 Y HN -0.232 nan 8.280 nan 0.000 0.488 226 Q N 2.305 122.204 119.800 0.165 0.000 2.303 226 Q HA 0.284 4.846 4.340 0.371 0.000 0.257 226 Q C -1.200 174.929 176.000 0.215 0.000 0.941 226 Q CA -0.765 55.106 55.803 0.115 0.000 0.931 226 Q CB 0.701 29.533 28.738 0.157 0.000 1.215 226 Q HN 0.758 nan 8.270 nan 0.000 0.437 227 N N 1.265 119.992 118.700 0.046 0.000 2.492 227 N HA 0.015 4.978 4.740 0.371 0.000 0.289 227 N C 0.396 175.829 175.510 -0.128 0.000 1.133 227 N CA -0.618 52.436 53.050 0.007 0.000 0.961 227 N CB 1.180 39.628 38.487 -0.065 0.000 1.186 227 N HN 0.292 nan 8.380 nan 0.000 0.493 228 V N 0.006 119.879 119.914 -0.070 0.000 3.099 228 V HA -0.209 4.133 4.120 0.371 0.000 0.269 228 V C 1.948 178.000 176.094 -0.070 0.000 1.150 228 V CA 1.826 64.056 62.300 -0.116 0.000 1.165 228 V CB -0.792 31.105 31.823 0.123 0.000 0.756 228 V HN 0.732 nan 8.190 nan 0.000 0.527 229 Q N 0.188 119.941 119.800 -0.079 0.000 2.062 229 Q HA -0.158 4.405 4.340 0.371 0.000 0.196 229 Q C 2.148 178.097 176.000 -0.085 0.000 0.967 229 Q CA 1.884 57.645 55.803 -0.071 0.000 0.832 229 Q CB -0.405 28.301 28.738 -0.054 0.000 0.899 229 Q HN 0.760 nan 8.270 nan 0.000 0.442 230 Q N -0.864 118.900 119.800 -0.059 0.000 2.364 230 Q HA -0.096 4.467 4.340 0.371 0.000 0.209 230 Q C 1.497 177.503 176.000 0.009 0.000 0.977 230 Q CA 1.017 56.815 55.803 -0.008 0.000 0.885 230 Q CB -0.187 28.582 28.738 0.052 0.000 0.941 230 Q HN 0.357 nan 8.270 nan 0.000 0.464 231 F N 0.266 120.079 119.950 -0.229 0.000 2.512 231 F HA 0.060 4.810 4.527 0.372 0.000 0.296 231 F C 1.415 177.092 175.800 -0.204 0.000 1.110 231 F CA 0.560 58.423 58.000 -0.229 0.000 1.446 231 F CB 0.099 38.861 39.000 -0.396 0.000 1.092 231 F HN -0.064 nan 8.300 nan 0.000 0.554 232 I N 0.281 120.567 120.570 -0.474 0.000 2.876 232 I HA -0.129 4.263 4.170 0.371 0.000 0.264 232 I C 1.201 177.094 176.117 -0.374 0.000 1.204 232 I CA 0.622 61.552 61.300 -0.617 0.000 1.485 232 I CB -0.490 37.214 38.000 -0.494 0.000 1.103 232 I HN -0.023 nan 8.210 nan 0.000 0.446 233 D N 1.022 121.292 120.400 -0.217 0.000 2.312 233 D HA -0.120 4.743 4.640 0.371 0.000 0.211 233 D C 1.792 178.020 176.300 -0.120 0.000 0.964 233 D CA 0.821 54.740 54.000 -0.135 0.000 0.877 233 D CB -0.119 40.641 40.800 -0.068 0.000 0.924 233 D HN 0.346 nan 8.370 nan 0.000 0.515 234 E N -0.437 119.683 120.200 -0.132 0.000 2.478 234 E HA 0.147 4.720 4.350 0.371 0.000 0.194 234 E C 1.353 177.884 176.600 -0.115 0.000 1.045 234 E CA 0.598 56.950 56.400 -0.080 0.000 0.868 234 E CB 0.849 30.544 29.700 -0.008 0.000 0.885 234 E HN 0.372 nan 8.360 nan 0.000 0.505 235 G N 1.942 110.610 108.800 -0.220 0.000 2.380 235 G HA2 -0.290 3.893 3.960 0.371 0.000 0.197 235 G HA3 -0.290 3.893 3.960 0.371 0.000 0.197 235 G C 0.390 175.081 174.900 -0.350 0.000 1.001 235 G CA 0.761 45.734 45.100 -0.211 0.000 0.668 235 G HN 0.463 nan 8.290 nan 0.000 0.483 236 N N -2.529 115.835 118.700 -0.560 0.000 1.522 236 N HA -0.316 4.646 4.740 0.371 0.000 0.215 236 N C 1.042 176.365 175.510 -0.312 0.000 0.909 236 N CA 0.802 53.133 53.050 -1.197 0.000 1.215 236 N CB -1.131 36.781 38.487 -0.959 0.000 1.669 236 N HN 0.459 nan 8.380 nan 0.000 0.418 237 Y N 0.357 120.758 120.300 0.167 0.000 2.069 237 Y HA -0.229 4.543 4.550 0.370 0.000 0.278 237 Y C 3.093 179.114 175.900 0.201 0.000 1.175 237 Y CA 2.293 60.613 58.100 0.367 0.000 1.134 237 Y CB -0.949 37.702 38.460 0.318 0.000 0.965 237 Y HN 0.514 nan 8.280 nan 0.000 0.498 238 S N 0.234 116.106 115.700 0.287 0.000 2.378 238 S HA -0.351 4.341 4.470 0.371 0.000 0.229 238 S C 2.231 176.911 174.600 0.132 0.000 1.052 238 S CA 1.872 60.172 58.200 0.166 0.000 1.084 238 S CB -1.311 61.950 63.200 0.103 0.000 0.950 238 S HN 0.704 nan 8.310 nan 0.000 0.440 239 S N 1.629 117.388 115.700 0.099 0.000 2.408 239 S HA -0.178 4.514 4.470 0.371 0.000 0.241 239 S C 1.993 176.661 174.600 0.113 0.000 1.080 239 S CA 2.163 60.411 58.200 0.081 0.000 1.109 239 S CB -1.385 61.856 63.200 0.068 0.000 0.966 239 S HN 1.476 nan 8.310 nan 0.000 0.449 240 G N 1.208 110.108 108.800 0.167 0.000 2.339 240 G HA2 -0.221 3.962 3.960 0.371 0.000 0.209 240 G HA3 -0.221 3.962 3.960 0.371 0.000 0.209 240 G C -0.126 174.864 174.900 0.151 0.000 1.015 240 G CA 0.347 45.537 45.100 0.150 0.000 0.635 240 G HN 0.941 nan 8.290 nan 0.000 0.499 241 D N 0.991 121.488 120.400 0.162 0.000 2.378 241 D HA 0.424 5.286 4.640 0.371 0.000 0.238 241 D C 0.117 176.480 176.300 0.104 0.000 1.180 241 D CA 0.055 54.140 54.000 0.142 0.000 0.895 241 D CB 0.489 41.393 40.800 0.172 0.000 1.192 241 D HN 0.202 nan 8.370 nan 0.000 0.438 242 N N 0.637 119.352 118.700 0.025 0.000 2.372 242 N HA 0.214 5.177 4.740 0.371 0.000 0.285 242 N C -1.796 173.631 175.510 -0.138 0.000 1.008 242 N CA -0.551 52.449 53.050 -0.083 0.000 0.880 242 N CB 0.842 39.327 38.487 -0.003 0.000 1.239 242 N HN 0.440 nan 8.380 nan 0.000 0.484 243 H N 1.183 119.939 119.070 -0.522 0.000 2.504 243 H HA 0.529 5.308 4.556 0.372 0.000 0.322 243 H C -0.829 174.383 175.328 -0.194 0.000 1.055 243 H CA -0.252 55.540 56.048 -0.427 0.000 1.231 243 H CB 0.445 29.742 29.762 -0.775 0.000 1.417 243 H HN 0.522 nan 8.280 nan 0.000 0.472 244 T N 3.124 117.433 114.554 -0.409 0.000 2.916 244 T HA 0.511 5.084 4.350 0.371 0.000 0.298 244 T C -1.001 173.519 174.700 -0.300 0.000 1.031 244 T CA -0.999 60.940 62.100 -0.268 0.000 0.993 244 T CB 1.329 70.152 68.868 -0.074 0.000 1.045 244 T HN 0.438 nan 8.240 nan 0.000 0.454 245 L N 3.269 124.380 121.223 -0.188 0.000 2.549 245 L HA 0.569 5.132 4.340 0.371 0.000 0.260 245 L C -0.636 176.244 176.870 0.016 0.000 1.109 245 L CA -0.276 54.520 54.840 -0.073 0.000 0.900 245 L CB 0.544 42.517 42.059 -0.143 0.000 1.119 245 L HN 0.991 nan 8.230 nan 0.000 0.471 246 R N 1.002 121.552 120.500 0.084 0.000 2.716 246 R HA 0.641 5.204 4.340 0.371 0.000 0.271 246 R C -1.445 174.913 176.300 0.097 0.000 1.028 246 R CA -0.704 55.459 56.100 0.106 0.000 0.883 246 R CB 1.077 31.491 30.300 0.190 0.000 1.250 246 R HN 0.202 nan 8.270 nan 0.000 0.465 247 D N -0.612 119.817 120.400 0.049 0.000 2.809 247 D HA -0.076 4.787 4.640 0.371 0.000 0.234 247 D C -2.305 174.027 176.300 0.054 0.000 1.111 247 D CA 0.630 54.629 54.000 -0.002 0.000 0.726 247 D CB -1.186 39.622 40.800 0.012 0.000 1.089 247 D HN 0.547 nan 8.370 nan 0.000 0.436 248 P HA 0.005 nan 4.420 nan 0.000 0.261 248 P C -0.143 177.208 177.300 0.084 0.000 1.183 248 P CA 0.624 63.765 63.100 0.069 0.000 0.761 248 P CB 0.429 32.100 31.700 -0.049 0.000 0.785 249 H N 3.271 122.360 119.070 0.032 0.000 2.476 249 H HA 0.310 5.087 4.556 0.368 0.000 0.328 249 H C -1.083 174.249 175.328 0.008 0.000 1.073 249 H CA -0.679 55.402 56.048 0.055 0.000 1.229 249 H CB 0.289 30.135 29.762 0.140 0.000 1.432 249 H HN 0.330 nan 8.280 nan 0.000 0.477 250 Y N 5.331 125.398 120.300 -0.388 0.000 2.308 250 Y HA 0.512 5.287 4.550 0.374 0.000 0.329 250 Y C -1.015 174.760 175.900 -0.207 0.000 1.111 250 Y CA -0.047 57.824 58.100 -0.383 0.000 1.179 250 Y CB 0.483 38.668 38.460 -0.458 0.000 1.201 250 Y HN 0.511 nan 8.280 nan 0.000 0.483 251 V N 4.776 124.249 119.914 -0.736 0.000 3.156 251 V HA 0.508 4.850 4.120 0.371 0.000 0.306 251 V C -1.604 174.254 176.094 -0.393 0.000 1.468 251 V CA -0.724 61.360 62.300 -0.361 0.000 1.047 251 V CB 2.677 34.536 31.823 0.060 0.000 1.078 251 V HN 0.891 nan 8.190 nan 0.000 0.468 252 E N 0.432 120.649 120.200 0.028 0.000 2.407 252 E HA 0.427 5.000 4.350 0.371 0.000 0.279 252 E C -1.704 175.112 176.600 0.359 0.000 1.012 252 E CA -0.584 55.930 56.400 0.189 0.000 0.800 252 E CB 2.559 32.312 29.700 0.088 0.000 1.276 252 E HN 0.723 nan 8.360 nan 0.000 0.452 253 D N -0.122 120.526 120.400 0.414 0.000 2.855 253 D HA 0.179 5.041 4.640 0.371 0.000 0.231 253 D C -0.719 175.773 176.300 0.321 0.000 1.225 253 D CA -0.431 53.809 54.000 0.400 0.000 1.074 253 D CB 0.749 41.702 40.800 0.256 0.000 1.235 253 D HN 0.078 nan 8.370 nan 0.000 0.635 254 K N 1.042 121.621 120.400 0.299 0.000 1.885 254 K HA 0.095 4.637 4.320 0.371 0.000 0.209 254 K C 0.843 177.550 176.600 0.179 0.000 1.093 254 K CA 0.896 57.331 56.287 0.247 0.000 1.427 254 K CB -1.740 30.923 32.500 0.272 0.000 0.899 254 K HN 0.669 nan 8.250 nan 0.000 0.297 255 G N 1.958 110.804 108.800 0.077 0.000 2.309 255 G HA2 -0.286 3.897 3.960 0.371 0.000 0.286 255 G HA3 -0.286 3.897 3.960 0.371 0.000 0.286 255 G C -0.110 174.625 174.900 -0.274 0.000 1.002 255 G CA 0.434 45.488 45.100 -0.077 0.000 0.786 255 G HN 0.733 nan 8.290 nan 0.000 0.511 256 H N -0.106 118.954 119.070 -0.016 0.000 2.469 256 H HA 0.383 5.162 4.556 0.371 0.000 0.342 256 H C 0.236 175.312 175.328 -0.418 0.000 1.115 256 H CA -0.341 55.559 56.048 -0.246 0.000 1.204 256 H CB 1.375 31.035 29.762 -0.170 0.000 1.492 256 H HN 0.489 nan 8.280 nan 0.000 0.499 257 K N 3.219 123.312 120.400 -0.513 0.000 2.464 257 K HA 0.345 4.888 4.320 0.371 0.000 0.252 257 K C -1.043 175.227 176.600 -0.550 0.000 1.000 257 K CA -0.642 55.378 56.287 -0.445 0.000 0.951 257 K CB 0.738 33.175 32.500 -0.105 0.000 1.183 257 K HN 0.281 nan 8.250 nan 0.000 0.445 258 Y N 1.499 121.649 120.300 -0.251 0.000 2.534 258 Y HA 0.531 5.302 4.550 0.369 0.000 0.338 258 Y C 0.200 175.965 175.900 -0.226 0.000 1.279 258 Y CA -1.622 56.371 58.100 -0.179 0.000 1.436 258 Y CB 0.789 39.175 38.460 -0.124 0.000 1.573 258 Y HN 0.310 nan 8.280 nan 0.000 0.567 259 L N 1.138 122.412 121.223 0.085 0.000 2.482 259 L HA 0.501 5.064 4.340 0.371 0.000 0.269 259 L C -1.680 175.368 176.870 0.297 0.000 0.967 259 L CA -0.698 54.153 54.840 0.019 0.000 0.851 259 L CB 1.896 43.871 42.059 -0.141 0.000 1.242 259 L HN 0.358 nan 8.230 nan 0.000 0.404 260 V N 4.945 125.034 119.914 0.292 0.000 2.448 260 V HA 0.554 4.897 4.120 0.371 0.000 0.295 260 V C -0.451 175.813 176.094 0.283 0.000 1.025 260 V CA -0.356 62.083 62.300 0.232 0.000 0.859 260 V CB 1.649 33.481 31.823 0.016 0.000 0.988 260 V HN 0.583 nan 8.190 nan 0.000 0.431 261 F N 1.896 121.792 119.950 -0.089 0.000 2.764 261 F HA 0.842 5.590 4.527 0.369 0.000 0.347 261 F C -0.057 175.687 175.800 -0.094 0.000 1.151 261 F CA -1.462 56.488 58.000 -0.083 0.000 1.021 261 F CB 1.193 40.136 39.000 -0.095 0.000 1.438 261 F HN 0.468 nan 8.300 nan 0.000 0.516 262 E N 1.198 121.447 120.200 0.082 0.000 2.249 262 E HA 0.723 5.296 4.350 0.371 0.000 0.280 262 E C -0.842 175.767 176.600 0.015 0.000 1.016 262 E CA -0.421 55.973 56.400 -0.010 0.000 0.830 262 E CB 1.624 31.338 29.700 0.025 0.000 1.081 262 E HN 1.075 nan 8.360 nan 0.000 0.395 263 A N 3.685 126.471 122.820 -0.057 0.000 2.791 263 A HA 0.650 5.192 4.320 0.371 0.000 0.309 263 A C -1.499 176.077 177.584 -0.013 0.000 1.200 263 A CA -1.004 51.022 52.037 -0.018 0.000 0.635 263 A CB 1.137 20.119 19.000 -0.030 0.000 1.393 263 A HN 0.691 nan 8.150 nan 0.000 0.557 264 N N -0.069 118.659 118.700 0.047 0.000 2.369 264 N HA 0.511 5.474 4.740 0.371 0.000 0.287 264 N C -0.879 174.645 175.510 0.024 0.000 1.067 264 N CA 0.124 53.192 53.050 0.030 0.000 0.888 264 N CB 1.873 40.395 38.487 0.058 0.000 1.616 264 N HN 0.878 nan 8.380 nan 0.000 0.482 265 T N -0.580 113.940 114.554 -0.057 0.000 2.891 265 T HA 0.258 4.830 4.350 0.371 0.000 0.296 265 T C 0.962 175.452 174.700 -0.350 0.000 1.025 265 T CA -0.264 61.740 62.100 -0.159 0.000 1.149 265 T CB 0.086 68.871 68.868 -0.139 0.000 1.007 265 T HN 0.454 nan 8.240 nan 0.000 0.528 266 G N 1.641 110.210 108.800 -0.385 0.000 2.510 266 G HA2 0.437 4.620 3.960 0.371 0.000 0.280 266 G HA3 0.437 4.620 3.960 0.371 0.000 0.280 266 G C 0.782 175.297 174.900 -0.643 0.000 1.386 266 G CA -0.236 44.562 45.100 -0.504 0.000 1.047 266 G HN 1.156 nan 8.290 nan 0.000 0.527 267 T N -2.694 111.605 114.554 -0.426 0.000 3.418 267 T HA 0.391 4.963 4.350 0.371 0.000 0.239 267 T C 0.513 175.202 174.700 -0.018 0.000 0.905 267 T CA 0.365 62.441 62.100 -0.042 0.000 0.929 267 T CB -0.317 68.652 68.868 0.169 0.000 1.121 267 T HN 0.627 nan 8.240 nan 0.000 0.608 268 E N -0.092 120.014 120.200 -0.156 0.000 2.370 268 E HA 0.018 4.591 4.350 0.371 0.000 0.195 268 E C -0.726 175.609 176.600 -0.440 0.000 1.001 268 E CA 0.033 56.331 56.400 -0.169 0.000 1.531 268 E CB 0.125 29.765 29.700 -0.100 0.000 2.982 268 E HN 0.602 nan 8.360 nan 0.000 1.057 269 D N 1.592 121.695 120.400 -0.494 0.000 2.631 269 D HA 0.248 5.110 4.640 0.371 0.000 0.227 269 D C 0.627 176.384 176.300 -0.906 0.000 1.146 269 D CA 0.024 53.615 54.000 -0.681 0.000 1.009 269 D CB -0.258 40.301 40.800 -0.402 0.000 1.057 269 D HN 0.190 nan 8.370 nan 0.000 0.509 270 G N 1.318 109.095 108.800 -1.705 0.000 2.704 270 G HA2 -0.176 4.006 3.960 0.371 0.000 0.338 270 G HA3 -0.176 4.006 3.960 0.371 0.000 0.338 270 G C -0.764 174.141 174.900 0.008 0.000 0.073 270 G CA 0.055 44.774 45.100 -0.635 0.000 1.219 270 G HN 0.586 nan 8.290 nan 0.000 0.578 271 Y N 2.636 122.935 120.300 -0.002 0.000 2.562 271 Y HA 0.560 5.333 4.550 0.372 0.000 0.343 271 Y C 0.572 176.515 175.900 0.072 0.000 1.025 271 Y CA -1.465 56.644 58.100 0.015 0.000 1.082 271 Y CB 1.163 39.607 38.460 -0.026 0.000 1.264 271 Y HN 0.981 nan 8.280 nan 0.000 0.478 272 Q N 2.600 122.685 119.800 0.475 0.000 2.368 272 Q HA 0.425 4.988 4.340 0.371 0.000 0.331 272 Q C -0.266 175.647 176.000 -0.145 0.000 1.086 272 Q CA 0.956 56.827 55.803 0.112 0.000 1.031 272 Q CB -0.017 28.825 28.738 0.173 0.000 1.125 272 Q HN 0.997 nan 8.270 nan 0.000 0.389 273 G N 1.743 110.522 108.800 -0.036 0.000 2.340 273 G HA2 0.073 4.256 3.960 0.371 0.000 0.299 273 G HA3 0.073 4.256 3.960 0.371 0.000 0.299 273 G C -0.725 174.184 174.900 0.014 0.000 1.291 273 G CA -0.319 44.752 45.100 -0.049 0.000 0.841 273 G HN 0.594 nan 8.290 nan 0.000 0.500 274 E N -0.721 119.495 120.200 0.026 0.000 2.042 274 E HA 0.017 4.590 4.350 0.371 0.000 0.189 274 E C 2.100 178.735 176.600 0.057 0.000 0.974 274 E CA 0.529 56.945 56.400 0.026 0.000 0.806 274 E CB 0.049 29.785 29.700 0.060 0.000 0.769 274 E HN 0.448 nan 8.360 nan 0.000 0.451 275 E N 0.676 120.965 120.200 0.149 0.000 2.164 275 E HA -0.362 4.211 4.350 0.371 0.000 0.233 275 E C 2.056 178.864 176.600 0.346 0.000 1.073 275 E CA 1.921 58.482 56.400 0.268 0.000 0.941 275 E CB -0.791 29.040 29.700 0.219 0.000 0.820 275 E HN 0.301 nan 8.360 nan 0.000 0.486 276 S N 1.141 117.031 115.700 0.317 0.000 2.615 276 S HA -0.294 4.399 4.470 0.371 0.000 0.330 276 S C 1.991 176.798 174.600 0.345 0.000 1.300 276 S CA 2.536 60.941 58.200 0.342 0.000 1.166 276 S CB -1.373 61.930 63.200 0.171 0.000 1.246 276 S HN 0.380 nan 8.310 nan 0.000 0.442 277 L N -0.596 120.674 121.223 0.078 0.000 2.633 277 L HA 0.149 4.712 4.340 0.371 0.000 0.235 277 L C 1.456 178.377 176.870 0.085 0.000 1.163 277 L CA 0.589 55.422 54.840 -0.012 0.000 0.859 277 L CB -0.688 41.201 42.059 -0.284 0.000 0.973 277 L HN 0.246 nan 8.230 nan 0.000 0.451 278 F N -0.860 119.450 119.950 0.599 0.000 2.695 278 F HA 0.160 4.909 4.527 0.371 0.000 0.303 278 F C 1.112 177.397 175.800 0.809 0.000 1.091 278 F CA -0.848 57.561 58.000 0.682 0.000 1.300 278 F CB -0.273 38.898 39.000 0.285 0.000 1.071 278 F HN 0.051 nan 8.300 nan 0.000 0.578 279 N N 1.299 120.279 118.700 0.466 0.000 2.422 279 N HA 0.071 5.033 4.740 0.371 0.000 0.264 279 N C 0.731 176.061 175.510 -0.300 0.000 1.063 279 N CA 0.103 52.817 53.050 -0.559 0.000 0.959 279 N CB 0.759 38.340 38.487 -1.510 0.000 1.087 279 N HN 0.088 nan 8.380 nan 0.000 0.483 280 K N 2.414 122.572 120.400 -0.402 0.000 2.442 280 K HA -0.023 4.520 4.320 0.371 0.000 0.198 280 K C 1.281 177.758 176.600 -0.205 0.000 1.042 280 K CA 0.767 56.849 56.287 -0.342 0.000 0.958 280 K CB 0.086 32.213 32.500 -0.620 0.000 0.766 280 K HN 0.604 nan 8.250 nan 0.000 0.474 281 A N 0.770 123.313 122.820 -0.462 0.000 2.015 281 A HA -0.135 4.407 4.320 0.371 0.000 0.219 281 A C 1.106 178.579 177.584 -0.184 0.000 1.163 281 A CA 1.027 52.790 52.037 -0.457 0.000 0.646 281 A CB -0.401 18.155 19.000 -0.739 0.000 0.806 281 A HN 0.251 nan 8.150 nan 0.000 0.448 282 Y N -2.471 117.753 120.300 -0.126 0.000 2.466 282 Y HA 0.222 4.995 4.550 0.372 0.000 0.272 282 Y C 1.226 176.983 175.900 -0.238 0.000 1.169 282 Y CA -0.628 57.374 58.100 -0.163 0.000 1.285 282 Y CB -0.940 37.396 38.460 -0.207 0.000 1.078 282 Y HN 0.467 nan 8.280 nan 0.000 0.523 283 Y N -1.026 119.348 120.300 0.123 0.000 2.594 283 Y HA 0.432 5.205 4.550 0.372 0.000 0.283 283 Y C 1.991 178.073 175.900 0.303 0.000 1.140 283 Y CA 0.330 58.510 58.100 0.132 0.000 1.261 283 Y CB -0.131 38.285 38.460 -0.073 0.000 1.358 283 Y HN 0.062 nan 8.280 nan 0.000 0.513 284 G N 0.741 109.737 108.800 0.327 0.000 2.539 284 G HA2 -0.425 3.758 3.960 0.371 0.000 0.256 284 G HA3 -0.425 3.758 3.960 0.371 0.000 0.256 284 G C 0.616 175.666 174.900 0.250 0.000 1.233 284 G CA 0.756 45.990 45.100 0.224 0.000 0.936 284 G HN 0.447 nan 8.290 nan 0.000 0.571 285 K N -1.595 118.800 120.400 -0.007 0.000 10.951 285 K HA -0.278 4.264 4.320 0.371 0.000 0.527 285 K C 0.922 177.475 176.600 -0.078 0.000 0.394 285 K CA 4.055 60.153 56.287 -0.315 0.000 1.929 285 K CB -1.778 30.181 32.500 -0.901 0.000 0.787 285 K HN 2.885 nan 8.250 nan 0.000 1.223 286 S N -4.740 111.030 115.700 0.117 0.000 2.633 286 S HA 0.440 5.133 4.470 0.371 0.000 0.271 286 S C 0.644 175.316 174.600 0.121 0.000 1.112 286 S CA -0.265 57.980 58.200 0.076 0.000 0.828 286 S CB 0.748 63.977 63.200 0.047 0.000 1.086 286 S HN 0.373 nan 8.310 nan 0.000 0.461 287 T N 2.464 117.034 114.554 0.028 0.000 2.356 287 T HA -0.175 4.398 4.350 0.371 0.000 0.212 287 T C 2.245 177.025 174.700 0.134 0.000 1.539 287 T CA 2.564 64.659 62.100 -0.007 0.000 1.399 287 T CB -1.385 67.477 68.868 -0.010 0.000 0.889 287 T HN 1.728 nan 8.240 nan 0.000 0.378 288 S N 1.505 117.277 115.700 0.121 0.000 2.503 288 S HA -0.315 4.378 4.470 0.371 0.000 0.275 288 S C 1.563 176.277 174.600 0.191 0.000 1.133 288 S CA 2.096 60.373 58.200 0.130 0.000 1.060 288 S CB -1.125 62.127 63.200 0.086 0.000 0.868 288 S HN 0.468 nan 8.310 nan 0.000 0.478 289 F N 2.560 122.545 119.950 0.058 0.000 1.983 289 F HA -0.012 4.738 4.527 0.371 0.000 0.295 289 F C 1.777 177.616 175.800 0.065 0.000 1.197 289 F CA 1.291 59.326 58.000 0.058 0.000 1.165 289 F CB -1.807 37.221 39.000 0.047 0.000 0.970 289 F HN 0.295 nan 8.300 nan 0.000 0.488 290 F N 1.845 121.378 119.950 -0.694 0.000 2.076 290 F HA -0.425 4.324 4.527 0.371 0.000 0.285 290 F C 2.591 178.021 175.800 -0.617 0.000 1.083 290 F CA 3.212 60.598 58.000 -1.023 0.000 1.294 290 F CB -0.941 37.574 39.000 -0.808 0.000 0.947 290 F HN 0.181 nan 8.300 nan 0.000 0.501 291 R N -0.132 120.143 120.500 -0.375 0.000 2.185 291 R HA -0.231 4.332 4.340 0.371 0.000 0.247 291 R C 2.350 178.460 176.300 -0.317 0.000 1.159 291 R CA 2.010 57.876 56.100 -0.390 0.000 0.988 291 R CB -0.364 29.919 30.300 -0.028 0.000 0.871 291 R HN 0.629 nan 8.270 nan 0.000 0.458 292 Q N -0.465 119.217 119.800 -0.196 0.000 2.013 292 Q HA -0.154 4.409 4.340 0.371 0.000 0.195 292 Q C 1.940 177.860 176.000 -0.133 0.000 0.974 292 Q CA 1.063 56.818 55.803 -0.079 0.000 0.826 292 Q CB -0.072 28.709 28.738 0.071 0.000 0.895 292 Q HN 0.147 nan 8.270 nan 0.000 0.448 293 E N 1.050 121.155 120.200 -0.157 0.000 2.049 293 E HA -0.196 4.377 4.350 0.371 0.000 0.198 293 E C 1.942 178.449 176.600 -0.155 0.000 1.007 293 E CA 2.228 58.571 56.400 -0.094 0.000 0.809 293 E CB -0.229 29.425 29.700 -0.077 0.000 0.749 293 E HN 0.328 nan 8.360 nan 0.000 0.450 294 S N -0.217 115.164 115.700 -0.531 0.000 2.383 294 S HA -0.246 4.446 4.470 0.371 0.000 0.229 294 S C 1.967 176.410 174.600 -0.262 0.000 1.030 294 S CA 1.160 59.063 58.200 -0.495 0.000 1.002 294 S CB -0.425 62.052 63.200 -1.204 0.000 0.829 294 S HN 0.144 nan 8.310 nan 0.000 0.467 295 Q N 1.727 121.365 119.800 -0.270 0.000 1.967 295 Q HA 0.016 4.579 4.340 0.371 0.000 0.202 295 Q C 2.026 177.988 176.000 -0.063 0.000 0.985 295 Q CA 1.627 57.352 55.803 -0.131 0.000 0.839 295 Q CB -0.835 27.833 28.738 -0.116 0.000 0.906 295 Q HN 0.489 nan 8.270 nan 0.000 0.423 296 K N 0.275 120.648 120.400 -0.045 0.000 2.220 296 K HA -0.271 4.271 4.320 0.371 0.000 0.229 296 K C 1.732 178.330 176.600 -0.003 0.000 0.800 296 K CA 1.658 57.942 56.287 -0.005 0.000 0.965 296 K CB -1.159 31.351 32.500 0.017 0.000 0.560 296 K HN 0.169 nan 8.250 nan 0.000 0.785 297 L N -0.469 120.757 121.223 0.004 0.000 3.370 297 L HA -0.338 4.225 4.340 0.371 0.000 0.202 297 L C 1.996 178.867 176.870 0.002 0.000 4.089 297 L CA 2.941 57.785 54.840 0.008 0.000 0.834 297 L CB -1.812 40.243 42.059 -0.006 0.000 3.243 297 L HN 0.673 nan 8.230 nan 0.000 0.493 298 L N -1.243 119.972 121.223 -0.013 0.000 2.313 298 L HA -0.095 4.468 4.340 0.371 0.000 0.214 298 L C 1.839 178.708 176.870 -0.001 0.000 1.119 298 L CA 1.325 56.155 54.840 -0.017 0.000 0.809 298 L CB -0.398 41.633 42.059 -0.048 0.000 0.933 298 L HN 0.623 nan 8.230 nan 0.000 0.449 299 Q N 1.318 121.118 119.800 -0.000 0.000 2.247 299 Q HA 0.078 4.640 4.340 0.371 0.000 0.205 299 Q C 1.032 177.038 176.000 0.010 0.000 0.896 299 Q CA 0.311 56.117 55.803 0.006 0.000 0.950 299 Q CB 0.313 29.053 28.738 0.004 0.000 1.054 299 Q HN 0.705 nan 8.270 nan 0.000 0.482 300 S N 0.621 116.327 115.700 0.009 0.000 2.906 300 S HA -0.141 4.552 4.470 0.371 0.000 0.254 300 S C 0.714 175.324 174.600 0.016 0.000 1.432 300 S CA 0.769 58.977 58.200 0.014 0.000 0.997 300 S CB 0.259 63.465 63.200 0.011 0.000 0.928 300 S HN 0.406 nan 8.310 nan 0.000 0.553 301 D N -1.711 118.700 120.400 0.019 0.000 2.525 301 D HA 0.205 5.068 4.640 0.371 0.000 0.231 301 D C -0.487 175.826 176.300 0.021 0.000 1.216 301 D CA -0.448 53.564 54.000 0.020 0.000 0.813 301 D CB 0.133 40.947 40.800 0.022 0.000 1.108 301 D HN 0.503 nan 8.370 nan 0.000 0.524 302 K N 0.492 120.904 120.400 0.019 0.000 3.218 302 K HA 0.145 4.688 4.320 0.371 0.000 0.187 302 K C 0.355 176.962 176.600 0.011 0.000 1.186 302 K CA -0.254 56.044 56.287 0.018 0.000 0.827 302 K CB 1.076 33.589 32.500 0.022 0.000 1.083 302 K HN -0.145 nan 8.250 nan 0.000 0.583 303 K N 1.144 121.548 120.400 0.007 0.000 2.062 303 K HA -0.085 4.457 4.320 0.371 0.000 0.205 303 K C 1.962 178.559 176.600 -0.006 0.000 1.051 303 K CA 1.393 57.676 56.287 -0.006 0.000 0.941 303 K CB 0.250 32.748 32.500 -0.004 0.000 0.719 303 K HN 0.172 nan 8.250 nan 0.000 0.440 304 R N 0.059 120.563 120.500 0.007 0.000 2.061 304 R HA -0.056 4.506 4.340 0.371 0.000 0.230 304 R C 1.993 178.305 176.300 0.021 0.000 1.140 304 R CA 2.206 58.315 56.100 0.014 0.000 0.940 304 R CB -0.770 29.543 30.300 0.022 0.000 0.839 304 R HN 0.065 nan 8.270 nan 0.000 0.429 305 T N 0.186 114.755 114.554 0.025 0.000 2.946 305 T HA -0.084 4.489 4.350 0.371 0.000 0.271 305 T C 1.332 176.044 174.700 0.020 0.000 1.104 305 T CA 1.062 63.180 62.100 0.031 0.000 1.114 305 T CB -0.188 68.700 68.868 0.033 0.000 0.867 305 T HN 0.489 nan 8.240 nan 0.000 0.513 306 A N 1.409 124.235 122.820 0.009 0.000 1.850 306 A HA 0.043 4.585 4.320 0.371 0.000 0.212 306 A C 2.072 179.655 177.584 -0.003 0.000 1.208 306 A CA 0.907 52.941 52.037 -0.005 0.000 0.609 306 A CB -0.409 18.582 19.000 -0.014 0.000 0.860 306 A HN 0.500 nan 8.150 nan 0.000 0.448 307 E N 0.096 120.296 120.200 -0.001 0.000 2.147 307 E HA -0.234 4.338 4.350 0.371 0.000 0.199 307 E C 1.685 178.297 176.600 0.020 0.000 1.005 307 E CA 1.560 57.964 56.400 0.006 0.000 0.810 307 E CB -0.418 29.282 29.700 0.000 0.000 0.736 307 E HN 0.609 nan 8.360 nan 0.000 0.460 308 L N 0.196 121.436 121.223 0.028 0.000 2.418 308 L HA 0.092 4.655 4.340 0.371 0.000 0.218 308 L C 1.071 177.972 176.870 0.052 0.000 1.125 308 L CA -0.091 54.779 54.840 0.050 0.000 0.835 308 L CB 0.041 42.135 42.059 0.059 0.000 0.953 308 L HN -0.064 nan 8.230 nan 0.000 0.454 309 A N 2.471 125.306 122.820 0.024 0.000 2.410 309 A HA 0.344 4.887 4.320 0.371 0.000 0.292 309 A C -0.068 177.507 177.584 -0.014 0.000 1.232 309 A CA -0.223 51.818 52.037 0.005 0.000 0.893 309 A CB -0.546 18.445 19.000 -0.014 0.000 1.131 309 A HN 0.450 nan 8.150 nan 0.000 0.530 310 N N 2.785 121.487 118.700 0.004 0.000 2.710 310 N HA 0.339 5.302 4.740 0.371 0.000 0.244 310 N C -0.360 175.134 175.510 -0.027 0.000 1.321 310 N CA 0.086 53.128 53.050 -0.013 0.000 0.758 310 N CB 0.811 39.358 38.487 0.100 0.000 1.284 310 N HN 0.482 nan 8.380 nan 0.000 0.530 311 G N -0.139 108.620 108.800 -0.069 0.000 2.537 311 G HA2 0.890 5.073 3.960 0.371 0.000 0.323 311 G HA3 0.890 5.073 3.960 0.371 0.000 0.323 311 G C -1.240 173.594 174.900 -0.110 0.000 1.207 311 G CA -0.675 44.384 45.100 -0.068 0.000 0.976 311 G HN 0.702 nan 8.290 nan 0.000 0.487 312 A N -0.499 122.254 122.820 -0.111 0.000 2.612 312 A HA 0.687 5.229 4.320 0.371 0.000 0.293 312 A C -1.378 176.069 177.584 -0.229 0.000 1.075 312 A CA -0.610 51.326 52.037 -0.168 0.000 0.680 312 A CB 1.001 19.921 19.000 -0.134 0.000 1.279 312 A HN 0.699 nan 8.150 nan 0.000 0.411 313 L N 1.667 122.708 121.223 -0.304 0.000 2.272 313 L HA 0.637 5.200 4.340 0.371 0.000 0.289 313 L C 0.764 177.319 176.870 -0.525 0.000 1.032 313 L CA -0.411 54.200 54.840 -0.382 0.000 0.810 313 L CB 1.571 43.419 42.059 -0.353 0.000 1.205 313 L HN 0.915 nan 8.230 nan 0.000 0.422 314 G N 3.061 111.286 108.800 -0.959 0.000 2.537 314 G HA2 0.751 4.934 3.960 0.371 0.000 0.323 314 G HA3 0.751 4.934 3.960 0.371 0.000 0.323 314 G C -1.251 172.932 174.900 -1.195 0.000 1.207 314 G CA -0.592 43.754 45.100 -1.257 0.000 0.976 314 G HN 0.467 nan 8.290 nan 0.000 0.487 315 M N 0.541 119.871 119.600 -0.451 0.000 2.518 315 M HA 0.743 5.446 4.480 0.371 0.000 0.300 315 M C -1.178 175.264 176.300 0.238 0.000 1.175 315 M CA -0.961 54.342 55.300 0.006 0.000 0.890 315 M CB 2.352 34.908 32.600 -0.073 0.000 1.710 315 M HN 0.662 nan 8.290 nan 0.000 0.453 316 I N -1.059 119.646 120.570 0.224 0.000 2.882 316 I HA 0.524 4.917 4.170 0.371 0.000 0.298 316 I C -1.771 174.415 176.117 0.114 0.000 1.462 316 I CA -0.760 60.583 61.300 0.071 0.000 1.000 316 I CB 2.303 40.163 38.000 -0.234 0.000 1.340 316 I HN 0.632 nan 8.210 nan 0.000 0.462 317 E N 3.640 123.869 120.200 0.049 0.000 2.222 317 E HA 0.715 5.287 4.350 0.371 0.000 0.272 317 E C -1.435 175.116 176.600 -0.081 0.000 0.982 317 E CA -0.929 55.456 56.400 -0.025 0.000 0.842 317 E CB 2.240 31.923 29.700 -0.027 0.000 1.144 317 E HN 0.524 nan 8.360 nan 0.000 0.397 318 L N 1.638 122.782 121.223 -0.130 0.000 2.309 318 L HA 0.501 5.064 4.340 0.371 0.000 0.261 318 L C -0.369 176.445 176.870 -0.093 0.000 1.021 318 L CA -1.255 53.555 54.840 -0.050 0.000 0.823 318 L CB 1.522 43.629 42.059 0.079 0.000 1.366 318 L HN 0.369 nan 8.230 nan 0.000 0.423 319 N N -0.233 118.420 118.700 -0.077 0.000 2.472 319 N HA 0.196 5.159 4.740 0.371 0.000 0.289 319 N C -0.150 175.208 175.510 -0.253 0.000 1.156 319 N CA -0.587 52.390 53.050 -0.121 0.000 0.940 319 N CB 0.962 39.405 38.487 -0.074 0.000 1.200 319 N HN 0.489 nan 8.380 nan 0.000 0.511 320 D N -0.793 119.445 120.400 -0.270 0.000 2.411 320 D HA -0.124 4.738 4.640 0.371 0.000 0.226 320 D C 0.074 176.046 176.300 -0.547 0.000 0.988 320 D CA 0.878 54.623 54.000 -0.424 0.000 0.938 320 D CB -0.119 40.541 40.800 -0.233 0.000 0.883 320 D HN 0.521 nan 8.370 nan 0.000 0.525 321 D N -1.064 119.143 120.400 -0.322 0.000 2.369 321 D HA -0.059 4.804 4.640 0.371 0.000 0.211 321 D C -0.028 176.314 176.300 0.071 0.000 1.077 321 D CA -0.647 53.293 54.000 -0.101 0.000 0.842 321 D CB -0.559 40.237 40.800 -0.005 0.000 0.947 321 D HN 0.210 nan 8.370 nan 0.000 0.509 322 Y N 0.367 120.717 120.300 0.084 0.000 4.032 322 Y HA -0.263 4.512 4.550 0.375 0.000 0.230 322 Y C 0.413 176.382 175.900 0.114 0.000 1.202 322 Y CA 0.581 58.766 58.100 0.141 0.000 1.878 322 Y CB -2.839 35.712 38.460 0.151 0.000 1.586 322 Y HN 0.153 nan 8.280 nan 0.000 0.673 323 T N -2.291 112.346 114.554 0.138 0.000 2.928 323 T HA 0.605 5.177 4.350 0.371 0.000 0.284 323 T C 0.135 174.873 174.700 0.063 0.000 1.008 323 T CA -1.067 61.094 62.100 0.102 0.000 1.057 323 T CB 2.199 71.105 68.868 0.063 0.000 1.018 323 T HN 0.314 nan 8.240 nan 0.000 0.493 324 L N 1.497 122.746 121.223 0.044 0.000 2.514 324 L HA 0.276 4.839 4.340 0.371 0.000 0.280 324 L C 1.198 178.060 176.870 -0.014 0.000 1.223 324 L CA 0.739 55.567 54.840 -0.019 0.000 0.864 324 L CB 0.281 42.317 42.059 -0.039 0.000 1.118 324 L HN 0.978 nan 8.230 nan 0.000 0.494 325 K N 2.842 123.221 120.400 -0.035 0.000 2.462 325 K HA 0.225 4.767 4.320 0.371 0.000 0.201 325 K C -0.130 176.461 176.600 -0.015 0.000 1.268 325 K CA -0.087 56.188 56.287 -0.020 0.000 0.933 325 K CB 0.545 33.027 32.500 -0.030 0.000 1.162 325 K HN 0.667 nan 8.250 nan 0.000 0.527 326 K N 0.755 121.138 120.400 -0.028 0.000 2.562 326 K HA 0.287 4.829 4.320 0.371 0.000 0.267 326 K C -1.751 174.831 176.600 -0.031 0.000 0.938 326 K CA -0.717 55.565 56.287 -0.008 0.000 0.840 326 K CB 2.514 35.022 32.500 0.014 0.000 1.390 326 K HN -0.132 nan 8.250 nan 0.000 0.428 327 V N 4.539 124.454 119.914 0.002 0.000 2.472 327 V HA 0.494 4.837 4.120 0.371 0.000 0.290 327 V C -0.045 176.103 176.094 0.091 0.000 1.037 327 V CA -0.541 61.780 62.300 0.034 0.000 0.908 327 V CB 1.479 33.393 31.823 0.151 0.000 0.985 327 V HN 0.773 nan 8.190 nan 0.000 0.454 328 M N 3.500 123.189 119.600 0.147 0.000 2.777 328 M HA 0.493 5.196 4.480 0.371 0.000 0.307 328 M C -0.125 176.242 176.300 0.112 0.000 1.228 328 M CA -0.833 54.523 55.300 0.094 0.000 0.871 328 M CB 1.961 34.598 32.600 0.062 0.000 1.721 328 M HN 0.670 nan 8.290 nan 0.000 0.487 329 K N 2.260 122.666 120.400 0.011 0.000 2.448 329 K HA 0.250 4.793 4.320 0.371 0.000 0.278 329 K C -2.523 174.071 176.600 -0.010 0.000 1.009 329 K CA -1.093 55.167 56.287 -0.044 0.000 0.995 329 K CB 0.081 32.546 32.500 -0.059 0.000 0.917 329 K HN 0.208 nan 8.250 nan 0.000 0.481 330 P HA -0.108 nan 4.420 nan 0.000 0.270 330 P C 0.145 177.355 177.300 -0.150 0.000 1.227 330 P CA 0.062 63.157 63.100 -0.007 0.000 0.788 330 P CB 0.607 32.303 31.700 -0.008 0.000 0.926 331 L N 0.159 121.234 121.223 -0.247 0.000 2.554 331 L HA 0.253 4.816 4.340 0.371 0.000 0.225 331 L C 1.068 177.738 176.870 -0.333 0.000 1.104 331 L CA 0.458 55.119 54.840 -0.298 0.000 0.866 331 L CB 0.031 41.824 42.059 -0.443 0.000 1.047 331 L HN 0.377 nan 8.230 nan 0.000 0.468 332 I N -1.632 118.732 120.570 -0.344 0.000 2.890 332 I HA 0.526 4.919 4.170 0.371 0.000 0.301 332 I C -1.735 174.177 176.117 -0.342 0.000 1.579 332 I CA -0.390 60.682 61.300 -0.380 0.000 0.959 332 I CB 1.955 39.663 38.000 -0.488 0.000 1.368 332 I HN -0.204 nan 8.210 nan 0.000 0.536 333 A N 1.629 124.252 122.820 -0.328 0.000 2.515 333 A HA 0.706 5.249 4.320 0.371 0.000 0.298 333 A C -0.535 176.920 177.584 -0.214 0.000 1.059 333 A CA 0.142 52.024 52.037 -0.259 0.000 0.698 333 A CB 1.626 20.469 19.000 -0.262 0.000 1.289 333 A HN 0.995 nan 8.150 nan 0.000 0.404 334 S N 1.244 116.829 115.700 -0.193 0.000 2.481 334 S HA 0.133 4.826 4.470 0.371 0.000 0.243 334 S C -0.127 174.357 174.600 -0.194 0.000 1.152 334 S CA -0.374 57.729 58.200 -0.161 0.000 1.168 334 S CB -1.173 61.953 63.200 -0.124 0.000 0.835 334 S HN 0.632 nan 8.310 nan 0.000 0.474 335 N N 3.003 121.512 118.700 -0.319 0.000 2.348 335 N HA 0.072 5.035 4.740 0.371 0.000 0.286 335 N C 0.955 176.242 175.510 -0.372 0.000 1.371 335 N CA 1.253 53.991 53.050 -0.520 0.000 0.966 335 N CB -0.099 37.605 38.487 -1.306 0.000 1.356 335 N HN 0.799 nan 8.380 nan 0.000 0.490 336 T N -3.582 110.852 114.554 -0.199 0.000 7.327 336 T HA -0.249 4.324 4.350 0.371 0.000 0.293 336 T C 1.022 175.666 174.700 -0.093 0.000 2.125 336 T CA 0.599 62.628 62.100 -0.117 0.000 3.588 336 T CB -1.468 67.318 68.868 -0.138 0.000 1.218 336 T HN 0.136 nan 8.240 nan 0.000 0.688 337 V N 1.443 121.295 119.914 -0.103 0.000 2.358 337 V HA 0.318 4.660 4.120 0.371 0.000 0.246 337 V C 1.433 177.498 176.094 -0.048 0.000 1.047 337 V CA 2.090 64.347 62.300 -0.070 0.000 1.035 337 V CB -0.242 31.537 31.823 -0.074 0.000 0.658 337 V HN 1.164 nan 8.190 nan 0.000 0.452 338 T N -1.729 112.793 114.554 -0.053 0.000 3.588 338 T HA 0.061 4.634 4.350 0.371 0.000 0.428 338 T C -0.893 173.791 174.700 -0.027 0.000 1.584 338 T CA -0.561 61.524 62.100 -0.024 0.000 1.128 338 T CB 1.090 69.953 68.868 -0.008 0.000 1.488 338 T HN 0.290 nan 8.240 nan 0.000 0.460 339 D N 2.991 123.388 120.400 -0.005 0.000 2.396 339 D HA 0.169 5.031 4.640 0.371 0.000 0.255 339 D C 0.437 176.739 176.300 0.004 0.000 1.224 339 D CA 0.517 54.518 54.000 0.001 0.000 0.894 339 D CB 0.209 41.022 40.800 0.022 0.000 0.939 339 D HN 0.576 nan 8.370 nan 0.000 0.506 340 E N 0.825 121.027 120.200 0.004 0.000 2.777 340 E HA 0.071 4.643 4.350 0.371 0.000 0.375 340 E C -0.921 175.690 176.600 0.019 0.000 1.093 340 E CA -0.552 55.857 56.400 0.015 0.000 0.755 340 E CB -0.169 29.557 29.700 0.042 0.000 1.595 340 E HN 0.242 nan 8.360 nan 0.000 0.380 341 I N -0.355 120.208 120.570 -0.012 0.000 2.396 341 I HA 0.592 4.985 4.170 0.371 0.000 0.292 341 I C -0.173 175.944 176.117 -0.001 0.000 0.999 341 I CA -0.568 60.724 61.300 -0.013 0.000 1.310 341 I CB 1.268 39.230 38.000 -0.062 0.000 1.404 341 I HN 0.325 nan 8.210 nan 0.000 0.496 342 E N 4.886 125.099 120.200 0.022 0.000 2.288 342 E HA 0.445 5.017 4.350 0.371 0.000 0.268 342 E C -0.849 175.765 176.600 0.022 0.000 0.885 342 E CA -0.950 55.465 56.400 0.024 0.000 0.767 342 E CB 1.529 31.255 29.700 0.043 0.000 1.220 342 E HN 0.569 nan 8.360 nan 0.000 0.427 343 R N 0.009 120.525 120.500 0.027 0.000 3.322 343 R HA -0.170 4.393 4.340 0.371 0.000 0.266 343 R C -0.666 175.682 176.300 0.079 0.000 1.072 343 R CA 0.548 56.683 56.100 0.058 0.000 0.715 343 R CB -2.182 28.160 30.300 0.070 0.000 1.199 343 R HN 0.580 nan 8.270 nan 0.000 0.421 344 A N 1.113 123.956 122.820 0.037 0.000 2.540 344 A HA 0.277 4.820 4.320 0.371 0.000 0.239 344 A C 0.682 178.236 177.584 -0.050 0.000 1.061 344 A CA 0.304 52.342 52.037 0.001 0.000 0.758 344 A CB 0.341 19.322 19.000 -0.032 0.000 0.991 344 A HN 0.466 nan 8.150 nan 0.000 0.502 345 N N -0.249 118.397 118.700 -0.091 0.000 2.697 345 N HA 0.751 5.714 4.740 0.371 0.000 0.272 345 N C -1.743 173.753 175.510 -0.024 0.000 1.381 345 N CA -0.249 52.635 53.050 -0.277 0.000 0.797 345 N CB 2.064 40.258 38.487 -0.490 0.000 1.523 345 N HN 0.907 nan 8.380 nan 0.000 0.518 346 V N 1.365 121.329 119.914 0.084 0.000 3.002 346 V HA 0.651 4.994 4.120 0.371 0.000 0.259 346 V C -2.128 174.193 176.094 0.378 0.000 1.748 346 V CA -0.626 61.772 62.300 0.164 0.000 0.954 346 V CB 1.080 33.023 31.823 0.200 0.000 1.323 346 V HN 0.736 nan 8.190 nan 0.000 0.458 347 F N 2.505 122.796 119.950 0.568 0.000 2.804 347 F HA 0.576 5.328 4.527 0.375 0.000 0.320 347 F C -1.287 174.613 175.800 0.167 0.000 1.135 347 F CA -1.188 57.072 58.000 0.433 0.000 0.947 347 F CB 1.143 40.311 39.000 0.280 0.000 1.260 347 F HN 0.581 nan 8.300 nan 0.000 0.447 348 K N 2.921 123.269 120.400 -0.088 0.000 2.276 348 K HA 0.691 5.234 4.320 0.371 0.000 0.283 348 K C -1.071 175.543 176.600 0.024 0.000 1.044 348 K CA -0.494 55.420 56.287 -0.622 0.000 0.944 348 K CB 0.859 32.586 32.500 -1.288 0.000 1.012 348 K HN 0.913 nan 8.250 nan 0.000 0.472 349 M N 4.913 124.614 119.600 0.169 0.000 2.284 349 M HA 0.230 4.933 4.480 0.371 0.000 0.281 349 M C -1.205 175.198 176.300 0.173 0.000 1.083 349 M CA -0.319 55.084 55.300 0.172 0.000 0.965 349 M CB 1.438 34.170 32.600 0.220 0.000 1.717 349 M HN 0.795 nan 8.290 nan 0.000 0.479 350 N N 3.446 122.179 118.700 0.055 0.000 2.716 350 N HA -0.192 4.771 4.740 0.371 0.000 0.250 350 N C 0.644 176.176 175.510 0.036 0.000 1.033 350 N CA 1.883 54.958 53.050 0.043 0.000 0.727 350 N CB -1.199 37.325 38.487 0.061 0.000 0.950 350 N HN 1.231 nan 8.380 nan 0.000 0.541 351 G N -1.266 107.521 108.800 -0.022 0.000 2.225 351 G HA2 -0.354 3.829 3.960 0.371 0.000 0.254 351 G HA3 -0.354 3.829 3.960 0.371 0.000 0.254 351 G C -0.001 174.831 174.900 -0.114 0.000 0.988 351 G CA 1.008 46.071 45.100 -0.062 0.000 0.625 351 G HN 0.819 nan 8.290 nan 0.000 0.527 352 K N -0.932 119.406 120.400 -0.104 0.000 2.350 352 K HA 0.627 5.169 4.320 0.371 0.000 0.241 352 K C -1.057 175.356 176.600 -0.312 0.000 0.994 352 K CA -1.454 54.715 56.287 -0.196 0.000 0.839 352 K CB 1.446 33.820 32.500 -0.210 0.000 1.244 352 K HN 0.062 nan 8.250 nan 0.000 0.443 353 W N 1.692 122.842 121.300 -0.250 0.000 2.342 353 W HA 0.299 5.180 4.660 0.369 0.000 0.310 353 W C -0.685 175.630 176.519 -0.339 0.000 1.128 353 W CA -0.251 56.992 57.345 -0.171 0.000 1.322 353 W CB 0.326 29.718 29.460 -0.115 0.000 1.251 353 W HN 0.422 nan 8.180 nan 0.000 0.439 354 Y N 3.551 123.924 120.300 0.122 0.000 2.403 354 Y HA 0.662 5.435 4.550 0.372 0.000 0.323 354 Y C 0.317 176.212 175.900 -0.008 0.000 1.226 354 Y CA -1.215 56.855 58.100 -0.049 0.000 1.235 354 Y CB 1.212 39.552 38.460 -0.201 0.000 1.248 354 Y HN 0.303 nan 8.280 nan 0.000 0.489 355 L N -0.244 121.011 121.223 0.053 0.000 2.582 355 L HA 0.773 5.336 4.340 0.371 0.000 0.257 355 L C -2.115 174.704 176.870 -0.085 0.000 0.974 355 L CA -0.685 54.194 54.840 0.065 0.000 0.851 355 L CB 1.837 43.838 42.059 -0.097 0.000 1.424 355 L HN 0.579 nan 8.230 nan 0.000 0.412 356 F N -0.174 119.735 119.950 -0.069 0.000 3.084 356 F HA 0.925 5.678 4.527 0.377 0.000 0.336 356 F C 0.134 175.913 175.800 -0.035 0.000 1.230 356 F CA -0.130 57.862 58.000 -0.013 0.000 0.993 356 F CB 2.048 40.988 39.000 -0.100 0.000 1.496 356 F HN 0.808 nan 8.300 nan 0.000 0.522 357 T N -0.032 114.700 114.554 0.297 0.000 3.066 357 T HA 0.185 4.758 4.350 0.371 0.000 0.358 357 T C -2.616 172.170 174.700 0.144 0.000 1.838 357 T CA -0.871 61.313 62.100 0.141 0.000 1.057 357 T CB 0.746 69.643 68.868 0.048 0.000 1.814 357 T HN 0.516 nan 8.240 nan 0.000 0.515 358 D N 1.719 122.173 120.400 0.090 0.000 2.248 358 D HA 0.721 5.583 4.640 0.371 0.000 0.246 358 D C -0.689 175.664 176.300 0.089 0.000 1.027 358 D CA -0.245 53.803 54.000 0.079 0.000 0.853 358 D CB 2.022 42.813 40.800 -0.014 0.000 1.243 358 D HN 0.465 nan 8.370 nan 0.000 0.462 359 S N 0.588 116.387 115.700 0.165 0.000 2.565 359 S HA 0.430 5.122 4.470 0.371 0.000 0.269 359 S C -1.377 173.411 174.600 0.313 0.000 1.153 359 S CA -0.808 57.510 58.200 0.197 0.000 0.835 359 S CB 1.240 64.510 63.200 0.116 0.000 1.122 359 S HN 0.286 nan 8.310 nan 0.000 0.462 360 R N 1.651 122.324 120.500 0.288 0.000 2.198 360 R HA 0.348 4.910 4.340 0.371 0.000 0.339 360 R C 1.544 177.992 176.300 0.247 0.000 1.020 360 R CA -0.036 56.242 56.100 0.296 0.000 0.864 360 R CB 0.718 31.163 30.300 0.242 0.000 1.105 360 R HN 0.814 nan 8.270 nan 0.000 0.463 361 G N 1.214 110.226 108.800 0.352 0.000 2.503 361 G HA2 -0.364 3.819 3.960 0.371 0.000 0.221 361 G HA3 -0.364 3.819 3.960 0.371 0.000 0.221 361 G C 1.430 176.434 174.900 0.173 0.000 1.131 361 G CA 1.268 46.545 45.100 0.296 0.000 0.756 361 G HN 0.609 nan 8.290 nan 0.000 0.572 362 S N 0.851 116.651 115.700 0.167 0.000 2.390 362 S HA -0.224 4.468 4.470 0.371 0.000 0.234 362 S C 1.881 176.539 174.600 0.097 0.000 1.063 362 S CA 2.083 60.354 58.200 0.118 0.000 1.108 362 S CB -0.300 62.966 63.200 0.111 0.000 0.975 362 S HN 0.553 nan 8.310 nan 0.000 0.442 363 K N 1.582 122.043 120.400 0.100 0.000 2.708 363 K HA 0.239 4.781 4.320 0.371 0.000 0.219 363 K C 0.248 176.883 176.600 0.058 0.000 1.068 363 K CA -0.099 56.235 56.287 0.078 0.000 1.212 363 K CB -0.149 32.401 32.500 0.084 0.000 0.978 363 K HN 0.586 nan 8.250 nan 0.000 0.475 364 M N -1.807 117.825 119.600 0.053 0.000 2.761 364 M HA 0.347 5.049 4.480 0.371 0.000 0.305 364 M C 0.253 176.568 176.300 0.025 0.000 1.235 364 M CA -0.839 54.475 55.300 0.023 0.000 0.850 364 M CB 1.454 34.052 32.600 -0.003 0.000 1.744 364 M HN -0.112 nan 8.290 nan 0.000 0.480 365 T N -1.673 112.887 114.554 0.010 0.000 3.214 365 T HA 0.417 4.990 4.350 0.371 0.000 0.264 365 T C 0.223 174.936 174.700 0.022 0.000 1.012 365 T CA -0.310 61.800 62.100 0.016 0.000 0.901 365 T CB -0.471 68.400 68.868 0.005 0.000 1.070 365 T HN 0.492 nan 8.240 nan 0.000 0.561 366 I N 3.588 124.170 120.570 0.020 0.000 2.287 366 I HA 0.245 4.638 4.170 0.371 0.000 0.290 366 I C -0.356 175.786 176.117 0.041 0.000 1.069 366 I CA -0.861 60.456 61.300 0.028 0.000 1.237 366 I CB -0.055 37.947 38.000 0.003 0.000 1.418 366 I HN 0.184 nan 8.210 nan 0.000 0.481 367 D N 5.192 125.623 120.400 0.051 0.000 2.749 367 D HA 0.023 4.886 4.640 0.371 0.000 0.222 367 D C 1.445 177.775 176.300 0.050 0.000 1.131 367 D CA 1.469 55.499 54.000 0.052 0.000 0.845 367 D CB 0.438 41.271 40.800 0.056 0.000 1.196 367 D HN 0.907 nan 8.370 nan 0.000 0.503 368 G N 0.932 109.762 108.800 0.050 0.000 2.184 368 G HA2 -0.299 3.884 3.960 0.371 0.000 0.264 368 G HA3 -0.299 3.884 3.960 0.371 0.000 0.264 368 G C 0.380 175.323 174.900 0.071 0.000 0.975 368 G CA 0.071 45.203 45.100 0.052 0.000 0.642 368 G HN 0.531 nan 8.290 nan 0.000 0.536 369 I N 2.527 123.146 120.570 0.081 0.000 2.428 369 I HA 0.334 4.726 4.170 0.371 0.000 0.279 369 I C 1.149 177.336 176.117 0.118 0.000 1.040 369 I CA -0.067 61.310 61.300 0.128 0.000 1.171 369 I CB 1.193 39.259 38.000 0.110 0.000 1.312 369 I HN 0.286 nan 8.210 nan 0.000 0.470 370 T N 1.100 115.720 114.554 0.109 0.000 2.732 370 T HA 0.081 4.653 4.350 0.371 0.000 0.287 370 T C 1.345 176.105 174.700 0.099 0.000 0.993 370 T CA -0.079 62.073 62.100 0.087 0.000 0.966 370 T CB 1.199 70.106 68.868 0.065 0.000 1.047 370 T HN 0.540 nan 8.240 nan 0.000 0.527 371 S N -0.347 115.401 115.700 0.080 0.000 2.607 371 S HA 0.040 4.733 4.470 0.371 0.000 0.224 371 S C 1.164 175.815 174.600 0.085 0.000 0.969 371 S CA 0.141 58.392 58.200 0.084 0.000 0.927 371 S CB -0.743 62.497 63.200 0.067 0.000 0.772 371 S HN 0.748 nan 8.310 nan 0.000 0.533 372 N N 1.301 120.045 118.700 0.073 0.000 2.356 372 N HA 0.151 5.113 4.740 0.371 0.000 0.178 372 N C -0.501 175.030 175.510 0.036 0.000 1.075 372 N CA 0.097 53.186 53.050 0.066 0.000 0.889 372 N CB 0.172 38.688 38.487 0.048 0.000 0.999 372 N HN 0.347 nan 8.380 nan 0.000 0.464 373 D N 0.394 120.818 120.400 0.040 0.000 2.382 373 D HA 0.198 5.061 4.640 0.371 0.000 0.240 373 D C 0.058 176.329 176.300 -0.047 0.000 1.146 373 D CA 0.643 54.610 54.000 -0.055 0.000 0.897 373 D CB 1.272 42.135 40.800 0.105 0.000 1.197 373 D HN 0.017 nan 8.370 nan 0.000 0.432 374 I N 0.604 120.925 120.570 -0.415 0.000 2.828 374 I HA 0.235 4.627 4.170 0.371 0.000 0.295 374 I C -1.417 174.396 176.117 -0.507 0.000 1.459 374 I CA -0.619 60.596 61.300 -0.141 0.000 1.015 374 I CB 1.752 39.725 38.000 -0.045 0.000 1.345 374 I HN 0.368 nan 8.210 nan 0.000 0.449 375 Y N 3.797 124.120 120.300 0.038 0.000 2.705 375 Y HA 0.630 5.402 4.550 0.370 0.000 0.332 375 Y C -0.540 175.357 175.900 -0.004 0.000 1.221 375 Y CA -0.876 57.220 58.100 -0.008 0.000 1.059 375 Y CB 2.202 40.675 38.460 0.020 0.000 1.298 375 Y HN 0.439 nan 8.280 nan 0.000 0.459 376 M N 2.390 122.116 119.600 0.211 0.000 2.446 376 M HA 0.719 5.421 4.480 0.371 0.000 0.294 376 M C -2.373 174.067 176.300 0.233 0.000 1.158 376 M CA -0.339 55.076 55.300 0.192 0.000 0.899 376 M CB 1.830 34.522 32.600 0.153 0.000 1.687 376 M HN 0.595 nan 8.290 nan 0.000 0.455 377 L N 2.514 123.891 121.223 0.256 0.000 2.333 377 L HA 1.003 5.566 4.340 0.371 0.000 0.263 377 L C -0.125 176.786 176.870 0.067 0.000 1.014 377 L CA -1.142 53.803 54.840 0.175 0.000 0.820 377 L CB 2.196 44.400 42.059 0.242 0.000 1.352 377 L HN 0.872 nan 8.230 nan 0.000 0.421 378 G N 0.238 108.813 108.800 -0.375 0.000 2.638 378 G HA2 0.707 4.890 3.960 0.371 0.000 0.302 378 G HA3 0.707 4.890 3.960 0.371 0.000 0.302 378 G C -2.067 172.042 174.900 -1.318 0.000 1.365 378 G CA -0.244 44.354 45.100 -0.837 0.000 0.987 378 G HN 0.380 nan 8.290 nan 0.000 0.495 379 Y N -0.265 119.858 120.300 -0.296 0.000 2.553 379 Y HA 0.716 5.488 4.550 0.370 0.000 0.347 379 Y C -0.216 175.709 175.900 0.042 0.000 1.019 379 Y CA -1.049 57.029 58.100 -0.036 0.000 1.032 379 Y CB 2.743 41.257 38.460 0.090 0.000 1.284 379 Y HN 0.555 nan 8.280 nan 0.000 0.466 380 V N 1.178 121.102 119.914 0.017 0.000 3.078 380 V HA 0.893 5.236 4.120 0.371 0.000 0.311 380 V C -1.154 174.644 176.094 -0.493 0.000 1.138 380 V CA -0.284 61.849 62.300 -0.278 0.000 1.007 380 V CB 2.241 33.809 31.823 -0.424 0.000 1.045 380 V HN 0.861 nan 8.190 nan 0.000 0.432 381 S N 2.514 117.833 115.700 -0.635 0.000 2.588 381 S HA 0.404 5.096 4.470 0.371 0.000 0.269 381 S C 0.289 174.719 174.600 -0.283 0.000 1.157 381 S CA -0.027 57.820 58.200 -0.589 0.000 0.824 381 S CB 1.724 64.282 63.200 -1.069 0.000 1.126 381 S HN 1.126 nan 8.310 nan 0.000 0.464 382 N N 1.611 120.201 118.700 -0.185 0.000 2.270 382 N HA 0.106 5.068 4.740 0.371 0.000 0.181 382 N C 0.353 175.931 175.510 0.112 0.000 1.016 382 N CA 0.784 53.812 53.050 -0.036 0.000 0.870 382 N CB -0.191 38.267 38.487 -0.048 0.000 0.979 382 N HN 0.306 nan 8.380 nan 0.000 0.431 383 S N -0.782 114.881 115.700 -0.062 0.000 2.557 383 S HA 0.372 5.064 4.470 0.371 0.000 0.291 383 S C 0.556 174.827 174.600 -0.547 0.000 1.116 383 S CA -0.850 57.238 58.200 -0.186 0.000 0.992 383 S CB 0.858 63.968 63.200 -0.150 0.000 1.028 383 S HN 0.164 nan 8.310 nan 0.000 0.484 384 L N 4.916 125.369 121.223 -1.283 0.000 2.082 384 L HA -0.132 4.431 4.340 0.371 0.000 0.223 384 L C 1.506 178.132 176.870 -0.407 0.000 1.086 384 L CA 2.841 56.968 54.840 -1.189 0.000 0.793 384 L CB -1.118 39.990 42.059 -1.586 0.000 0.896 384 L HN 0.847 nan 8.230 nan 0.000 0.441 385 T N -1.896 112.432 114.554 -0.377 0.000 3.368 385 T HA 0.687 5.260 4.350 0.371 0.000 0.321 385 T C 0.110 174.738 174.700 -0.120 0.000 1.830 385 T CA -0.075 61.899 62.100 -0.211 0.000 1.494 385 T CB -0.240 68.463 68.868 -0.276 0.000 1.045 385 T HN 0.822 nan 8.240 nan 0.000 0.729 386 G N 1.987 110.759 108.800 -0.047 0.000 2.352 386 G HA2 0.404 4.587 3.960 0.371 0.000 0.303 386 G HA3 0.404 4.587 3.960 0.371 0.000 0.303 386 G C -3.707 171.075 174.900 -0.197 0.000 1.593 386 G CA -1.054 43.995 45.100 -0.084 0.000 0.963 386 G HN 0.174 nan 8.290 nan 0.000 0.685 387 P HA 0.462 nan 4.420 nan 0.000 0.296 387 P C -1.060 176.202 177.300 -0.064 0.000 1.306 387 P CA -0.280 62.803 63.100 -0.029 0.000 0.818 387 P CB 0.511 32.206 31.700 -0.008 0.000 0.969 388 Y N 2.407 122.697 120.300 -0.017 0.000 2.425 388 Y HA 0.314 5.086 4.550 0.370 0.000 0.347 388 Y C 0.924 176.891 175.900 0.112 0.000 0.976 388 Y CA 0.085 58.205 58.100 0.033 0.000 1.190 388 Y CB 0.862 39.344 38.460 0.036 0.000 1.136 388 Y HN 0.124 nan 8.280 nan 0.000 0.517 389 K N 5.918 126.404 120.400 0.144 0.000 2.159 389 K HA 0.404 4.947 4.320 0.371 0.000 0.266 389 K C -2.512 174.126 176.600 0.063 0.000 0.975 389 K CA -1.971 54.386 56.287 0.117 0.000 0.865 389 K CB 0.953 33.467 32.500 0.022 0.000 1.087 389 K HN 0.265 nan 8.250 nan 0.000 0.446 390 P HA -0.099 nan 4.420 nan 0.000 0.270 390 P C -0.728 176.406 177.300 -0.276 0.000 1.216 390 P CA 0.296 63.204 63.100 -0.319 0.000 0.788 390 P CB 0.456 32.066 31.700 -0.150 0.000 0.883 391 L N 1.374 122.369 121.223 -0.379 0.000 2.376 391 L HA 0.359 4.921 4.340 0.371 0.000 0.267 391 L C 1.121 177.897 176.870 -0.156 0.000 1.035 391 L CA -0.755 53.965 54.840 -0.200 0.000 0.800 391 L CB 0.275 42.224 42.059 -0.183 0.000 1.290 391 L HN 0.402 nan 8.230 nan 0.000 0.462 392 N N 0.297 118.962 118.700 -0.057 0.000 2.758 392 N HA -0.269 4.694 4.740 0.371 0.000 0.245 392 N C 0.241 175.697 175.510 -0.091 0.000 1.059 392 N CA 1.595 54.617 53.050 -0.047 0.000 0.900 392 N CB -0.847 37.549 38.487 -0.151 0.000 1.145 392 N HN 0.788 nan 8.380 nan 0.000 0.590 393 K N -4.035 116.312 120.400 -0.088 0.000 3.553 393 K HA -0.238 4.304 4.320 0.371 0.000 0.303 393 K C 0.802 177.348 176.600 -0.090 0.000 1.327 393 K CA 1.802 58.048 56.287 -0.069 0.000 0.983 393 K CB -2.072 30.401 32.500 -0.045 0.000 1.275 393 K HN 0.650 nan 8.250 nan 0.000 0.453 394 T N -4.433 110.035 114.554 -0.143 0.000 3.080 394 T HA 0.341 4.914 4.350 0.371 0.000 0.280 394 T C 1.130 175.735 174.700 -0.159 0.000 0.926 394 T CA 0.945 62.964 62.100 -0.135 0.000 0.883 394 T CB 1.134 69.901 68.868 -0.168 0.000 1.194 394 T HN 0.707 nan 8.240 nan 0.000 0.541 395 G N 1.715 110.347 108.800 -0.281 0.000 2.168 395 G HA2 -0.204 3.978 3.960 0.371 0.000 0.257 395 G HA3 -0.204 3.978 3.960 0.371 0.000 0.257 395 G C -0.120 174.613 174.900 -0.279 0.000 0.997 395 G CA 0.401 45.190 45.100 -0.517 0.000 0.708 395 G HN 0.908 nan 8.290 nan 0.000 0.520 396 L N -0.248 120.846 121.223 -0.215 0.000 2.375 396 L HA 0.781 5.344 4.340 0.371 0.000 0.271 396 L C 0.913 177.708 176.870 -0.126 0.000 1.107 396 L CA 0.157 54.914 54.840 -0.137 0.000 0.806 396 L CB 1.994 43.930 42.059 -0.205 0.000 1.146 396 L HN 0.178 nan 8.230 nan 0.000 0.447 397 V N 4.118 124.046 119.914 0.023 0.000 3.264 397 V HA 0.360 4.703 4.120 0.371 0.000 0.262 397 V C -0.167 176.047 176.094 0.201 0.000 1.616 397 V CA -0.089 62.288 62.300 0.129 0.000 1.033 397 V CB 0.655 32.574 31.823 0.160 0.000 0.865 397 V HN 0.649 nan 8.190 nan 0.000 0.420 398 L N 1.651 122.967 121.223 0.155 0.000 2.705 398 L HA 0.487 5.050 4.340 0.371 0.000 0.260 398 L C -1.587 175.289 176.870 0.011 0.000 0.921 398 L CA -0.268 54.635 54.840 0.105 0.000 0.948 398 L CB 2.002 44.105 42.059 0.075 0.000 1.427 398 L HN 0.035 nan 8.230 nan 0.000 0.432 399 K N 5.321 125.682 120.400 -0.065 0.000 2.340 399 K HA 0.744 5.287 4.320 0.371 0.000 0.244 399 K C -1.788 174.645 176.600 -0.278 0.000 0.973 399 K CA -0.565 55.551 56.287 -0.285 0.000 0.828 399 K CB 2.508 34.842 32.500 -0.277 0.000 1.226 399 K HN 0.537 nan 8.250 nan 0.000 0.437 400 M N 3.467 122.848 119.600 -0.365 0.000 2.322 400 M HA 0.256 4.959 4.480 0.371 0.000 0.285 400 M C -1.613 174.550 176.300 -0.229 0.000 1.119 400 M CA -0.380 54.759 55.300 -0.268 0.000 0.953 400 M CB 1.489 33.902 32.600 -0.313 0.000 1.701 400 M HN 0.727 nan 8.290 nan 0.000 0.479 401 D N 3.589 123.903 120.400 -0.144 0.000 2.461 401 D HA 0.196 5.059 4.640 0.371 0.000 0.266 401 D C 0.313 176.616 176.300 0.005 0.000 1.085 401 D CA 0.080 54.038 54.000 -0.070 0.000 0.887 401 D CB -0.385 40.380 40.800 -0.059 0.000 1.309 401 D HN 0.638 nan 8.370 nan 0.000 0.498 402 L N 2.224 123.446 121.223 -0.001 0.000 3.187 402 L HA -0.146 4.417 4.340 0.371 0.000 0.348 402 L C 0.516 177.482 176.870 0.160 0.000 1.142 402 L CA 0.226 55.106 54.840 0.066 0.000 0.826 402 L CB -0.683 41.418 42.059 0.070 0.000 1.209 402 L HN 0.116 nan 8.230 nan 0.000 0.589 403 D N 5.159 125.636 120.400 0.128 0.000 2.567 403 D HA -0.081 4.781 4.640 0.371 0.000 0.228 403 D C -1.482 174.937 176.300 0.198 0.000 1.185 403 D CA -0.560 53.521 54.000 0.135 0.000 0.874 403 D CB 0.776 41.637 40.800 0.102 0.000 1.219 403 D HN 0.271 nan 8.370 nan 0.000 0.494 404 P HA -0.069 nan 4.420 nan 0.000 0.219 404 P C 0.618 177.980 177.300 0.104 0.000 1.150 404 P CA 0.790 63.908 63.100 0.030 0.000 0.814 404 P CB 0.177 31.897 31.700 0.033 0.000 0.787 405 N N -0.779 118.022 118.700 0.167 0.000 2.331 405 N HA -0.079 4.884 4.740 0.371 0.000 0.180 405 N C 0.585 176.285 175.510 0.316 0.000 1.019 405 N CA 0.799 53.974 53.050 0.207 0.000 0.881 405 N CB -0.932 37.635 38.487 0.134 0.000 0.972 405 N HN 0.167 nan 8.380 nan 0.000 0.435 406 D N 0.481 121.030 120.400 0.248 0.000 2.548 406 D HA -0.094 4.769 4.640 0.371 0.000 0.231 406 D C 1.030 177.514 176.300 0.307 0.000 1.142 406 D CA 0.229 54.375 54.000 0.243 0.000 0.866 406 D CB 1.221 42.142 40.800 0.201 0.000 1.190 406 D HN -0.199 nan 8.370 nan 0.000 0.469 407 V N 2.658 122.723 119.914 0.251 0.000 3.306 407 V HA -0.101 4.241 4.120 0.371 0.000 0.264 407 V C 1.709 177.908 176.094 0.176 0.000 1.149 407 V CA 1.910 64.343 62.300 0.223 0.000 1.143 407 V CB -0.139 31.710 31.823 0.043 0.000 0.767 407 V HN 0.772 nan 8.190 nan 0.000 0.476 408 T N -2.798 111.867 114.554 0.185 0.000 3.214 408 T HA 0.242 4.815 4.350 0.371 0.000 0.264 408 T C 0.154 174.985 174.700 0.219 0.000 1.012 408 T CA -0.411 61.809 62.100 0.200 0.000 0.901 408 T CB -0.494 68.495 68.868 0.201 0.000 1.070 408 T HN 0.202 nan 8.240 nan 0.000 0.561 409 F N 3.750 123.726 119.950 0.044 0.000 2.539 409 F HA 0.425 5.174 4.527 0.370 0.000 0.340 409 F C 0.259 176.041 175.800 -0.031 0.000 1.185 409 F CA 0.372 58.371 58.000 -0.002 0.000 1.333 409 F CB 0.692 39.640 39.000 -0.086 0.000 1.152 409 F HN 0.284 nan 8.300 nan 0.000 0.602 410 T N 2.943 117.150 114.554 -0.579 0.000 3.172 410 T HA 0.350 4.922 4.350 0.371 0.000 0.320 410 T C -1.631 172.770 174.700 -0.498 0.000 1.085 410 T CA -0.678 61.185 62.100 -0.394 0.000 1.052 410 T CB 0.677 69.500 68.868 -0.075 0.000 1.107 410 T HN 0.646 nan 8.240 nan 0.000 0.458 411 Y N 2.104 121.938 120.300 -0.777 0.000 2.485 411 Y HA 0.664 5.437 4.550 0.372 0.000 0.345 411 Y C 1.097 176.963 175.900 -0.058 0.000 0.998 411 Y CA -0.128 57.786 58.100 -0.311 0.000 1.059 411 Y CB 2.131 40.607 38.460 0.027 0.000 1.234 411 Y HN 1.210 nan 8.280 nan 0.000 0.461 412 S N 2.159 117.693 115.700 -0.277 0.000 2.827 412 S HA -0.227 4.465 4.470 0.371 0.000 0.269 412 S C -0.650 174.005 174.600 0.092 0.000 1.323 412 S CA 1.002 59.122 58.200 -0.132 0.000 1.176 412 S CB -2.601 60.653 63.200 0.089 0.000 1.436 412 S HN 1.037 nan 8.310 nan 0.000 0.673 413 H N 0.460 119.557 119.070 0.044 0.000 3.146 413 H HA 0.165 4.945 4.556 0.373 0.000 0.269 413 H C -0.317 175.080 175.328 0.115 0.000 0.847 413 H CA 1.853 57.958 56.048 0.096 0.000 1.422 413 H CB -0.301 29.511 29.762 0.083 0.000 1.274 413 H HN 0.375 nan 8.280 nan 0.000 0.534 414 F N 1.737 121.689 119.950 0.002 0.000 2.518 414 F HA 0.537 5.288 4.527 0.373 0.000 0.323 414 F C -0.382 175.339 175.800 -0.131 0.000 1.129 414 F CA -1.173 56.787 58.000 -0.066 0.000 0.920 414 F CB 1.186 40.181 39.000 -0.010 0.000 1.160 414 F HN 0.682 nan 8.300 nan 0.000 0.440 415 A N 6.433 128.810 122.820 -0.738 0.000 2.805 415 A HA 0.464 5.006 4.320 0.371 0.000 0.301 415 A C -0.652 176.672 177.584 -0.433 0.000 1.557 415 A CA -0.322 51.367 52.037 -0.581 0.000 1.254 415 A CB -0.799 17.706 19.000 -0.825 0.000 1.114 415 A HN 0.538 nan 8.150 nan 0.000 0.553 416 V N 5.880 125.672 119.914 -0.203 0.000 2.470 416 V HA 0.143 4.485 4.120 0.371 0.000 0.276 416 V C -1.913 174.025 176.094 -0.260 0.000 1.040 416 V CA -0.995 61.246 62.300 -0.100 0.000 1.008 416 V CB 1.117 32.965 31.823 0.041 0.000 0.990 416 V HN 0.650 nan 8.190 nan 0.000 0.477 417 P HA 0.245 nan 4.420 nan 0.000 0.274 417 P C -0.667 176.480 177.300 -0.256 0.000 1.246 417 P CA -0.335 62.426 63.100 -0.566 0.000 0.795 417 P CB 0.597 31.798 31.700 -0.831 0.000 1.006 418 Q N -0.068 119.608 119.800 -0.206 0.000 2.552 418 Q HA 0.495 5.058 4.340 0.371 0.000 0.289 418 Q C 1.117 177.073 176.000 -0.073 0.000 1.097 418 Q CA -0.884 54.859 55.803 -0.100 0.000 0.812 418 Q CB 0.856 29.548 28.738 -0.077 0.000 1.460 418 Q HN 0.347 nan 8.270 nan 0.000 0.452 419 A N 0.793 123.596 122.820 -0.029 0.000 1.869 419 A HA -0.161 4.382 4.320 0.371 0.000 0.218 419 A C 0.506 178.076 177.584 -0.023 0.000 1.203 419 A CA 1.830 53.860 52.037 -0.012 0.000 0.638 419 A CB 0.141 19.144 19.000 0.004 0.000 0.831 419 A HN 0.487 nan 8.150 nan 0.000 0.450 420 K N -3.833 116.551 120.400 -0.026 0.000 2.617 420 K HA 0.515 5.058 4.320 0.371 0.000 0.293 420 K C -0.583 175.999 176.600 -0.030 0.000 1.034 420 K CA -0.012 56.258 56.287 -0.028 0.000 0.884 420 K CB 1.547 34.038 32.500 -0.015 0.000 1.541 420 K HN 1.187 nan 8.250 nan 0.000 0.409 421 G N 0.650 109.433 108.800 -0.028 0.000 2.357 421 G HA2 -0.110 4.073 3.960 0.371 0.000 0.643 421 G HA3 -0.110 4.073 3.960 0.371 0.000 0.643 421 G C -0.641 174.239 174.900 -0.034 0.000 1.358 421 G CA -0.724 44.360 45.100 -0.026 0.000 0.986 421 G HN 0.456 nan 8.290 nan 0.000 0.620 422 N N 0.300 118.983 118.700 -0.029 0.000 2.336 422 N HA 0.108 5.070 4.740 0.371 0.000 0.189 422 N C 0.355 175.834 175.510 -0.052 0.000 1.113 422 N CA 0.149 53.179 53.050 -0.033 0.000 0.858 422 N CB 0.126 38.603 38.487 -0.017 0.000 0.970 422 N HN 0.439 nan 8.380 nan 0.000 0.471 423 N N 0.190 118.857 118.700 -0.055 0.000 2.466 423 N HA 0.355 5.318 4.740 0.371 0.000 0.294 423 N C -0.308 175.143 175.510 -0.098 0.000 1.129 423 N CA -0.397 52.613 53.050 -0.066 0.000 0.931 423 N CB 2.339 40.797 38.487 -0.048 0.000 1.193 423 N HN -0.147 nan 8.380 nan 0.000 0.500 424 V N -1.999 117.845 119.914 -0.117 0.000 3.040 424 V HA 0.599 4.941 4.120 0.371 0.000 0.312 424 V C -0.287 175.714 176.094 -0.156 0.000 1.115 424 V CA -0.909 61.297 62.300 -0.157 0.000 0.998 424 V CB 1.744 33.453 31.823 -0.190 0.000 1.042 424 V HN 0.215 nan 8.190 nan 0.000 0.433 425 V N 4.089 123.912 119.914 -0.152 0.000 2.348 425 V HA 0.353 4.696 4.120 0.371 0.000 0.270 425 V C -0.081 175.900 176.094 -0.189 0.000 1.037 425 V CA -0.349 61.863 62.300 -0.148 0.000 0.872 425 V CB 1.010 32.785 31.823 -0.079 0.000 1.002 425 V HN 0.666 nan 8.190 nan 0.000 0.464 426 I N 6.083 126.439 120.570 -0.357 0.000 2.347 426 I HA 0.183 4.576 4.170 0.371 0.000 0.294 426 I C 1.023 177.056 176.117 -0.141 0.000 1.090 426 I CA 0.369 61.440 61.300 -0.382 0.000 1.314 426 I CB 0.754 38.256 38.000 -0.831 0.000 1.423 426 I HN 0.699 nan 8.210 nan 0.000 0.503 427 T N 3.038 117.601 114.554 0.014 0.000 2.927 427 T HA 0.868 5.441 4.350 0.371 0.000 0.281 427 T C 0.183 174.922 174.700 0.064 0.000 0.998 427 T CA -0.621 61.509 62.100 0.050 0.000 1.019 427 T CB 2.011 70.900 68.868 0.036 0.000 1.061 427 T HN 0.632 nan 8.240 nan 0.000 0.518 428 S N -0.108 115.600 115.700 0.015 0.000 2.656 428 S HA 0.510 5.203 4.470 0.371 0.000 0.265 428 S C -1.825 172.828 174.600 0.087 0.000 1.132 428 S CA -1.299 56.869 58.200 -0.054 0.000 0.819 428 S CB 0.419 63.386 63.200 -0.388 0.000 1.119 428 S HN 1.374 nan 8.310 nan 0.000 0.476 429 Y N 0.157 120.463 120.300 0.010 0.000 2.350 429 Y HA 0.810 5.581 4.550 0.369 0.000 0.338 429 Y C -0.400 175.542 175.900 0.070 0.000 0.961 429 Y CA -1.183 56.971 58.100 0.091 0.000 1.100 429 Y CB 1.300 39.862 38.460 0.170 0.000 1.179 429 Y HN 0.941 nan 8.280 nan 0.000 0.454 430 M N 4.254 123.857 119.600 0.005 0.000 2.288 430 M HA 0.460 5.163 4.480 0.371 0.000 0.334 430 M C -0.446 175.879 176.300 0.041 0.000 1.150 430 M CA 0.236 55.504 55.300 -0.054 0.000 1.118 430 M CB 1.067 33.632 32.600 -0.060 0.000 1.501 430 M HN 1.060 nan 8.290 nan 0.000 0.462 431 T N 2.141 116.736 114.554 0.069 0.000 0.543 431 T HA -0.181 4.392 4.350 0.371 0.000 0.774 431 T C -0.692 174.004 174.700 -0.006 0.000 0.992 431 T CA 0.230 62.377 62.100 0.078 0.000 4.075 431 T CB -0.945 67.986 68.868 0.105 0.000 2.302 431 T HN 0.946 nan 8.240 nan 0.000 0.398 432 N N 1.499 120.008 118.700 -0.318 0.000 2.492 432 N HA 0.178 5.141 4.740 0.371 0.000 0.262 432 N C 0.571 175.758 175.510 -0.539 0.000 1.202 432 N CA -0.139 52.504 53.050 -0.678 0.000 0.926 432 N CB 0.414 37.856 38.487 -1.741 0.000 1.078 432 N HN 0.396 nan 8.380 nan 0.000 0.454 433 R N 2.062 122.303 120.500 -0.430 0.000 2.586 433 R HA 0.069 4.631 4.340 0.371 0.000 0.346 433 R C 0.787 176.932 176.300 -0.258 0.000 1.044 433 R CA 0.860 56.708 56.100 -0.420 0.000 1.004 433 R CB -0.601 29.243 30.300 -0.760 0.000 0.968 433 R HN 0.933 nan 8.270 nan 0.000 0.438 434 G N 2.470 111.217 108.800 -0.088 0.000 2.184 434 G HA2 -0.246 3.937 3.960 0.371 0.000 0.206 434 G HA3 -0.246 3.937 3.960 0.371 0.000 0.206 434 G C 0.274 175.322 174.900 0.248 0.000 0.995 434 G CA -0.403 44.740 45.100 0.071 0.000 0.651 434 G HN 0.477 nan 8.290 nan 0.000 0.511 435 F N 0.244 120.049 119.950 -0.242 0.000 2.123 435 F HA 0.409 5.160 4.527 0.373 0.000 0.289 435 F C 1.559 177.116 175.800 -0.405 0.000 1.099 435 F CA -0.201 57.554 58.000 -0.408 0.000 1.234 435 F CB -0.845 37.753 39.000 -0.671 0.000 1.034 435 F HN 0.156 nan 8.300 nan 0.000 0.479 436 Y N -0.991 119.419 120.300 0.183 0.000 2.432 436 Y HA 0.547 5.319 4.550 0.370 0.000 0.322 436 Y C 0.850 176.782 175.900 0.053 0.000 1.246 436 Y CA -1.457 56.694 58.100 0.086 0.000 1.268 436 Y CB 0.562 39.066 38.460 0.072 0.000 1.276 436 Y HN -0.061 nan 8.280 nan 0.000 0.499 437 A N 0.433 123.387 122.820 0.223 0.000 2.610 437 A HA 0.342 4.885 4.320 0.371 0.000 0.286 437 A C 0.045 177.680 177.584 0.084 0.000 1.306 437 A CA 0.020 52.128 52.037 0.118 0.000 0.942 437 A CB -0.289 18.762 19.000 0.085 0.000 1.112 437 A HN 0.796 nan 8.150 nan 0.000 0.527 438 D N -0.897 119.555 120.400 0.087 0.000 2.656 438 D HA 0.056 4.918 4.640 0.371 0.000 0.384 438 D C -0.706 175.619 176.300 0.042 0.000 1.347 438 D CA 0.079 54.106 54.000 0.046 0.000 0.970 438 D CB 0.423 41.239 40.800 0.026 0.000 1.549 438 D HN 0.106 nan 8.370 nan 0.000 0.401 439 K N 1.192 121.643 120.400 0.085 0.000 2.397 439 K HA 0.599 5.141 4.320 0.371 0.000 0.253 439 K C -0.625 176.039 176.600 0.105 0.000 0.932 439 K CA -0.401 55.940 56.287 0.090 0.000 0.795 439 K CB 2.980 35.549 32.500 0.116 0.000 1.159 439 K HN -0.070 nan 8.250 nan 0.000 0.424 440 Q N 0.029 119.865 119.800 0.060 0.000 2.340 440 Q HA 0.259 4.821 4.340 0.371 0.000 0.276 440 Q C -1.015 175.008 176.000 0.039 0.000 1.048 440 Q CA -0.402 55.428 55.803 0.044 0.000 0.832 440 Q CB 2.334 31.081 28.738 0.015 0.000 1.373 440 Q HN 0.514 nan 8.270 nan 0.000 0.409 441 S N 1.848 117.595 115.700 0.079 0.000 3.555 441 S HA -0.065 4.627 4.470 0.371 0.000 0.420 441 S C -0.106 174.509 174.600 0.025 0.000 0.955 441 S CA 0.696 58.999 58.200 0.173 0.000 1.808 441 S CB -0.523 62.870 63.200 0.320 0.000 1.057 441 S HN 0.500 nan 8.310 nan 0.000 0.617 442 T N 2.824 117.369 114.554 -0.016 0.000 2.841 442 T HA 0.680 5.253 4.350 0.371 0.000 0.276 442 T C -0.683 173.929 174.700 -0.147 0.000 1.003 442 T CA -0.765 61.187 62.100 -0.246 0.000 0.995 442 T CB 0.237 68.996 68.868 -0.182 0.000 1.260 442 T HN 0.188 nan 8.240 nan 0.000 0.581 443 F N 1.698 121.547 119.950 -0.169 0.000 2.410 443 F HA 0.650 5.400 4.527 0.373 0.000 0.348 443 F C 0.904 176.600 175.800 -0.172 0.000 1.106 443 F CA -1.230 56.661 58.000 -0.182 0.000 1.163 443 F CB 0.485 39.310 39.000 -0.292 0.000 1.129 443 F HN 0.613 nan 8.300 nan 0.000 0.516 444 A N 4.995 127.819 122.820 0.007 0.000 2.295 444 A HA 0.677 5.220 4.320 0.371 0.000 0.318 444 A C -2.551 174.862 177.584 -0.284 0.000 1.134 444 A CA -1.950 49.946 52.037 -0.235 0.000 0.827 444 A CB 0.142 18.936 19.000 -0.342 0.000 1.136 444 A HN 0.489 nan 8.150 nan 0.000 0.493 445 P HA 0.000 nan 4.420 nan 0.000 0.257 445 P C 0.147 177.391 177.300 -0.093 0.000 1.162 445 P CA 0.752 63.684 63.100 -0.280 0.000 0.762 445 P CB 0.399 31.869 31.700 -0.384 0.000 0.753 446 S N 2.683 118.422 115.700 0.064 0.000 2.632 446 S HA 0.590 5.283 4.470 0.371 0.000 0.254 446 S C 0.325 175.227 174.600 0.503 0.000 1.291 446 S CA 0.092 58.429 58.200 0.228 0.000 0.974 446 S CB -0.117 63.127 63.200 0.074 0.000 1.016 446 S HN 0.554 nan 8.310 nan 0.000 0.579 447 F N -2.711 117.279 119.950 0.066 0.000 3.652 447 F HA 0.577 5.325 4.527 0.370 0.000 0.329 447 F C -1.730 174.105 175.800 0.060 0.000 1.092 447 F CA -1.440 56.613 58.000 0.090 0.000 0.841 447 F CB 0.608 39.708 39.000 0.167 0.000 1.621 447 F HN 0.255 nan 8.300 nan 0.000 0.495 448 L N 1.540 122.820 121.223 0.094 0.000 2.304 448 L HA 0.784 5.347 4.340 0.371 0.000 0.268 448 L C -1.524 175.270 176.870 -0.126 0.000 1.010 448 L CA -1.275 53.532 54.840 -0.056 0.000 0.813 448 L CB 2.042 44.123 42.059 0.038 0.000 1.315 448 L HN 0.661 nan 8.230 nan 0.000 0.445 449 L N 1.828 122.984 121.223 -0.112 0.000 2.588 449 L HA 0.384 4.947 4.340 0.371 0.000 0.263 449 L C -0.964 175.876 176.870 -0.050 0.000 0.935 449 L CA -0.267 54.527 54.840 -0.078 0.000 0.891 449 L CB 1.744 43.735 42.059 -0.114 0.000 1.318 449 L HN 0.550 nan 8.230 nan 0.000 0.409 450 N N 5.733 124.418 118.700 -0.026 0.000 2.472 450 N HA 0.542 5.504 4.740 0.371 0.000 0.277 450 N C -1.307 174.190 175.510 -0.022 0.000 1.081 450 N CA -0.169 52.865 53.050 -0.026 0.000 0.973 450 N CB 0.976 39.452 38.487 -0.019 0.000 1.105 450 N HN 0.717 nan 8.380 nan 0.000 0.470 451 I N 2.074 122.622 120.570 -0.037 0.000 2.686 451 I HA 0.350 4.742 4.170 0.371 0.000 0.295 451 I C -1.126 174.979 176.117 -0.020 0.000 1.114 451 I CA -0.953 60.321 61.300 -0.043 0.000 1.038 451 I CB 2.175 40.077 38.000 -0.163 0.000 1.238 451 I HN 0.541 nan 8.210 nan 0.000 0.420 452 K N 3.768 124.190 120.400 0.037 0.000 2.583 452 K HA 0.743 5.285 4.320 0.371 0.000 0.260 452 K C -0.348 176.316 176.600 0.107 0.000 0.931 452 K CA 0.026 56.355 56.287 0.069 0.000 0.849 452 K CB 0.956 33.477 32.500 0.036 0.000 1.347 452 K HN 0.874 nan 8.250 nan 0.000 0.425 453 G N 2.680 111.562 108.800 0.138 0.000 2.561 453 G HA2 -0.364 3.819 3.960 0.371 0.000 0.289 453 G HA3 -0.364 3.819 3.960 0.371 0.000 0.289 453 G C -0.531 174.454 174.900 0.142 0.000 1.169 453 G CA 0.912 46.076 45.100 0.107 0.000 0.980 453 G HN 1.284 nan 8.290 nan 0.000 0.550 454 K N 0.338 120.788 120.400 0.083 0.000 3.084 454 K HA 0.644 5.187 4.320 0.371 0.000 0.210 454 K C -0.057 176.582 176.600 0.064 0.000 1.137 454 K CA -0.225 56.104 56.287 0.071 0.000 1.010 454 K CB 0.742 33.238 32.500 -0.007 0.000 0.806 454 K HN 0.478 nan 8.250 nan 0.000 0.460 455 K N 0.533 120.986 120.400 0.090 0.000 2.469 455 K HA 0.456 4.998 4.320 0.371 0.000 0.254 455 K C -0.632 176.024 176.600 0.093 0.000 0.939 455 K CA -0.462 55.879 56.287 0.091 0.000 0.812 455 K CB 2.388 34.930 32.500 0.070 0.000 1.301 455 K HN 0.426 nan 8.250 nan 0.000 0.433 456 T N -2.446 112.181 114.554 0.122 0.000 2.718 456 T HA 0.722 5.294 4.350 0.371 0.000 0.267 456 T C -0.549 174.164 174.700 0.021 0.000 0.957 456 T CA -0.740 61.410 62.100 0.084 0.000 1.025 456 T CB 1.438 70.380 68.868 0.124 0.000 1.355 456 T HN 0.614 nan 8.240 nan 0.000 0.572 457 S N -0.739 114.957 115.700 -0.006 0.000 2.635 457 S HA 0.288 4.981 4.470 0.371 0.000 0.327 457 S C -0.941 173.638 174.600 -0.036 0.000 0.917 457 S CA -0.851 57.291 58.200 -0.098 0.000 0.827 457 S CB -0.046 63.084 63.200 -0.117 0.000 1.065 457 S HN 1.199 nan 8.310 nan 0.000 0.474 458 V N 3.487 123.391 119.914 -0.017 0.000 2.694 458 V HA 0.249 4.591 4.120 0.371 0.000 0.306 458 V C 0.329 176.445 176.094 0.035 0.000 1.054 458 V CA 0.354 62.690 62.300 0.061 0.000 1.161 458 V CB 1.064 32.953 31.823 0.110 0.000 0.916 458 V HN 0.881 nan 8.190 nan 0.000 0.490 459 V N 8.421 128.373 119.914 0.063 0.000 2.427 459 V HA 0.169 4.511 4.120 0.371 0.000 0.268 459 V C 0.661 176.793 176.094 0.063 0.000 1.046 459 V CA -0.314 62.012 62.300 0.043 0.000 0.970 459 V CB 1.154 32.999 31.823 0.038 0.000 1.001 459 V HN 0.936 nan 8.190 nan 0.000 0.476 460 K N 5.642 126.057 120.400 0.026 0.000 2.437 460 K HA -0.057 4.485 4.320 0.371 0.000 0.277 460 K C 0.099 176.716 176.600 0.028 0.000 1.073 460 K CA 0.452 56.750 56.287 0.018 0.000 1.105 460 K CB -0.119 32.379 32.500 -0.004 0.000 0.881 460 K HN 0.768 nan 8.250 nan 0.000 0.475 461 D N 2.329 122.747 120.400 0.030 0.000 2.767 461 D HA -0.131 4.732 4.640 0.371 0.000 0.239 461 D C 0.176 176.516 176.300 0.067 0.000 1.103 461 D CA 1.384 55.406 54.000 0.035 0.000 0.710 461 D CB -1.269 39.543 40.800 0.021 0.000 1.084 461 D HN 0.601 nan 8.370 nan 0.000 0.435 462 S N -0.898 114.871 115.700 0.115 0.000 2.539 462 S HA 0.163 4.856 4.470 0.371 0.000 0.221 462 S C 1.032 175.751 174.600 0.198 0.000 0.987 462 S CA -0.475 57.813 58.200 0.147 0.000 0.929 462 S CB 0.120 63.420 63.200 0.167 0.000 0.832 462 S HN 0.362 nan 8.310 nan 0.000 0.492 463 I N 3.235 123.926 120.570 0.201 0.000 3.148 463 I HA -0.130 4.262 4.170 0.371 0.000 0.317 463 I C 0.544 176.755 176.117 0.158 0.000 1.237 463 I CA 0.499 61.929 61.300 0.217 0.000 1.423 463 I CB -0.183 37.921 38.000 0.173 0.000 1.352 463 I HN 0.356 nan 8.210 nan 0.000 0.526 464 L N 5.611 126.931 121.223 0.163 0.000 2.884 464 L HA 0.436 4.999 4.340 0.371 0.000 0.199 464 L C 0.793 177.705 176.870 0.069 0.000 1.828 464 L CA -0.871 54.030 54.840 0.102 0.000 2.124 464 L CB -0.012 42.105 42.059 0.097 0.000 2.736 464 L HN 0.432 nan 8.230 nan 0.000 0.592 465 E N 0.576 120.812 120.200 0.060 0.000 2.371 465 E HA 0.048 4.621 4.350 0.371 0.000 0.257 465 E C -0.481 176.139 176.600 0.033 0.000 1.134 465 E CA -0.144 56.286 56.400 0.052 0.000 0.919 465 E CB 0.571 30.316 29.700 0.074 0.000 1.025 465 E HN 0.291 nan 8.360 nan 0.000 0.438 466 Q N 0.429 120.250 119.800 0.034 0.000 2.667 466 Q HA 0.062 4.625 4.340 0.371 0.000 0.185 466 Q C 0.246 176.262 176.000 0.028 0.000 1.117 466 Q CA 0.624 56.441 55.803 0.022 0.000 0.937 466 Q CB -0.689 28.079 28.738 0.050 0.000 1.710 466 Q HN 0.797 nan 8.270 nan 0.000 0.447 467 G N 1.013 109.772 108.800 -0.067 0.000 2.200 467 G HA2 -0.212 3.971 3.960 0.371 0.000 0.145 467 G HA3 -0.212 3.971 3.960 0.371 0.000 0.145 467 G C 0.014 174.856 174.900 -0.097 0.000 1.021 467 G CA -0.541 44.383 45.100 -0.294 0.000 0.720 467 G HN 0.461 nan 8.290 nan 0.000 0.494 468 Q N -0.079 119.736 119.800 0.024 0.000 2.304 468 Q HA 0.422 4.984 4.340 0.371 0.000 0.301 468 Q C 1.316 177.318 176.000 0.004 0.000 1.063 468 Q CA 0.545 56.386 55.803 0.063 0.000 0.947 468 Q CB 0.349 29.122 28.738 0.058 0.000 1.201 468 Q HN 0.424 nan 8.270 nan 0.000 0.389 469 L N 2.541 123.760 121.223 -0.007 0.000 2.664 469 L HA 0.243 4.805 4.340 0.371 0.000 0.233 469 L C 0.688 177.520 176.870 -0.064 0.000 1.113 469 L CA 0.344 55.136 54.840 -0.081 0.000 0.896 469 L CB 0.285 42.222 42.059 -0.203 0.000 1.163 469 L HN 0.851 nan 8.230 nan 0.000 0.497 470 T N -6.056 108.496 114.554 -0.004 0.000 2.589 470 T HA 0.541 5.113 4.350 0.371 0.000 0.261 470 T C 0.277 175.001 174.700 0.039 0.000 0.936 470 T CA -0.056 62.062 62.100 0.029 0.000 1.202 470 T CB 1.859 70.785 68.868 0.097 0.000 1.576 470 T HN -0.382 nan 8.240 nan 0.000 0.464 471 V N -0.035 119.905 119.914 0.045 0.000 3.041 471 V HA 0.218 4.560 4.120 0.371 0.000 0.243 471 V C 0.466 176.577 176.094 0.029 0.000 1.684 471 V CA -0.204 62.115 62.300 0.032 0.000 1.063 471 V CB -0.200 31.634 31.823 0.018 0.000 0.978 471 V HN 0.805 nan 8.190 nan 0.000 0.413 472 N N 0.000 118.719 118.700 0.031 0.000 1.763 472 N HA 0.000 4.963 4.740 0.371 0.000 0.220 472 N CA 0.000 53.062 53.050 0.020 0.000 0.885 472 N CB 0.000 38.502 38.487 0.024 0.000 1.341 472 N HN 0.000 nan 8.380 nan 0.000 0.667