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 3byk_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 SGSATFTSDG KIRLFYTDFS DATA SEQUENCE GKHYGKQTLT TAQVNVSASD SSLNINGVED YKSIFDGDGK TYQNVQQFID DATA SEQUENCE EGNYSSGDNH TLRAPHYVED 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 LEQGQLTVNK 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 0.000 175.701 176.000 -0.499 0.000 1.003 34 Q CA 0.000 55.456 55.803 -0.579 0.000 1.022 34 Q CB 0.000 28.089 28.738 -1.082 0.000 1.108 35 K N 2.224 122.497 120.400 -0.213 0.000 2.270 35 K HA 0.767 5.087 4.320 -0.000 0.000 0.276 35 K C -2.192 174.465 176.600 0.095 0.000 1.023 35 K CA -0.862 55.397 56.287 -0.046 0.000 0.955 35 K CB -0.184 32.303 32.500 -0.021 0.000 0.975 35 K HN 0.688 nan 8.250 nan 0.000 0.471 36 P HA 0.295 nan 4.420 nan 0.000 0.269 36 P C -0.925 176.411 177.300 0.060 0.000 1.209 36 P CA 0.158 63.319 63.100 0.103 0.000 0.776 36 P CB 0.054 31.727 31.700 -0.044 0.000 0.876 37 Y N -1.395 118.789 120.300 -0.193 0.000 2.689 37 Y HA 0.765 5.315 4.550 -0.000 0.000 0.333 37 Y C -0.960 174.779 175.900 -0.268 0.000 1.190 37 Y CA -1.512 56.475 58.100 -0.189 0.000 1.063 37 Y CB 1.594 39.985 38.460 -0.115 0.000 1.294 37 Y HN 0.196 nan 8.280 nan 0.000 0.466 38 K N 1.217 121.520 120.400 -0.163 0.000 2.541 38 K HA 0.578 4.898 4.320 -0.000 0.000 0.250 38 K C -1.956 174.530 176.600 -0.189 0.000 0.950 38 K CA -0.486 55.628 56.287 -0.288 0.000 0.805 38 K CB 1.837 34.190 32.500 -0.244 0.000 1.166 38 K HN 0.735 nan 8.250 nan 0.000 0.430 39 E N 2.026 122.042 120.200 -0.306 0.000 2.313 39 E HA 0.133 4.483 4.350 -0.000 0.000 0.280 39 E C -0.392 175.928 176.600 -0.467 0.000 0.898 39 E CA -0.472 55.690 56.400 -0.396 0.000 0.803 39 E CB 1.393 30.813 29.700 -0.468 0.000 1.286 39 E HN 0.610 nan 8.360 nan 0.000 0.401 40 T N 1.208 115.597 114.554 -0.274 0.000 3.057 40 T HA 0.040 4.390 4.350 -0.000 0.000 0.254 40 T C 0.559 175.469 174.700 0.350 0.000 1.094 40 T CA 0.637 62.786 62.100 0.081 0.000 1.088 40 T CB -0.508 68.435 68.868 0.125 0.000 0.934 40 T HN 0.566 nan 8.240 nan 0.000 0.497 41 Y N 1.298 121.689 120.300 0.152 0.000 4.079 41 Y HA -0.176 4.374 4.550 -0.000 0.000 0.223 41 Y C 1.555 177.497 175.900 0.070 0.000 1.155 41 Y CA 0.606 58.773 58.100 0.111 0.000 1.805 41 Y CB -2.414 36.127 38.460 0.136 0.000 1.571 41 Y HN 0.606 nan 8.280 nan 0.000 0.654 42 G N -0.090 108.789 108.800 0.133 0.000 2.187 42 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.261 42 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.261 42 G C 0.252 175.187 174.900 0.058 0.000 1.000 42 G CA 0.587 45.731 45.100 0.075 0.000 0.718 42 G HN 1.115 nan 8.290 nan 0.000 0.519 43 I N -3.353 117.266 120.570 0.082 0.000 3.067 43 I HA 0.879 5.048 4.170 -0.000 0.000 0.312 43 I C 0.357 176.381 176.117 -0.156 0.000 1.073 43 I CA -1.214 60.052 61.300 -0.057 0.000 1.016 43 I CB 1.838 39.769 38.000 -0.116 0.000 1.227 43 I HN -0.033 nan 8.210 nan 0.000 0.456 44 S N 0.647 116.209 115.700 -0.230 0.000 2.669 44 S HA 0.507 4.977 4.470 -0.000 0.000 0.270 44 S C -0.646 173.642 174.600 -0.519 0.000 1.225 44 S CA -0.430 57.649 58.200 -0.202 0.000 0.991 44 S CB 0.328 63.462 63.200 -0.109 0.000 0.987 44 S HN 0.610 nan 8.310 nan 0.000 0.552 45 H N 0.032 119.080 119.070 -0.037 0.000 2.947 45 H HA 0.311 4.866 4.556 -0.000 0.000 0.354 45 H C -0.976 174.321 175.328 -0.051 0.000 1.085 45 H CA -0.492 55.550 56.048 -0.010 0.000 1.253 45 H CB 0.965 30.806 29.762 0.132 0.000 1.757 45 H HN 0.401 nan 8.280 nan 0.000 0.523 46 I N 3.756 124.333 120.570 0.012 0.000 2.389 46 I HA -0.006 4.163 4.170 -0.000 0.000 0.295 46 I C 1.020 177.187 176.117 0.083 0.000 1.117 46 I CA -0.022 61.295 61.300 0.028 0.000 1.317 46 I CB 0.236 38.226 38.000 -0.018 0.000 1.431 46 I HN 0.479 nan 8.210 nan 0.000 0.521 47 T N 2.621 117.243 114.554 0.114 0.000 2.913 47 T HA 0.330 4.680 4.350 -0.000 0.000 0.287 47 T C 1.226 175.979 174.700 0.089 0.000 1.008 47 T CA -0.755 61.419 62.100 0.124 0.000 1.067 47 T CB 1.667 70.629 68.868 0.158 0.000 0.996 47 T HN 0.504 nan 8.240 nan 0.000 0.513 48 R N -0.223 120.335 120.500 0.097 0.000 2.105 48 R HA -0.137 4.203 4.340 -0.000 0.000 0.239 48 R C 2.339 178.745 176.300 0.177 0.000 1.135 48 R CA 1.465 57.635 56.100 0.117 0.000 0.967 48 R CB -0.623 29.731 30.300 0.090 0.000 0.861 48 R HN 0.770 nan 8.270 nan 0.000 0.442 49 H N 1.164 120.259 119.070 0.042 0.000 2.353 49 H HA -0.117 4.438 4.556 -0.000 0.000 0.300 49 H C 1.056 176.281 175.328 -0.172 0.000 1.090 49 H CA 1.692 57.546 56.048 -0.324 0.000 1.327 49 H CB 0.242 29.611 29.762 -0.655 0.000 1.383 49 H HN 0.138 nan 8.280 nan 0.000 0.508 50 D N 0.388 120.769 120.400 -0.032 0.000 2.097 50 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 50 D C 2.431 178.654 176.300 -0.128 0.000 0.984 50 D CA 0.709 54.672 54.000 -0.061 0.000 0.826 50 D CB -0.129 40.690 40.800 0.032 0.000 0.973 50 D HN 0.325 nan 8.370 nan 0.000 0.460 51 M N 0.193 119.740 119.600 -0.088 0.000 2.149 51 M HA -0.085 4.395 4.480 -0.000 0.000 0.261 51 M C 2.358 178.584 176.300 -0.124 0.000 1.064 51 M CA 0.809 56.040 55.300 -0.115 0.000 1.102 51 M CB -0.958 31.600 32.600 -0.069 0.000 1.369 51 M HN 0.067 nan 8.290 nan 0.000 0.408 52 L N 0.015 121.167 121.223 -0.119 0.000 2.275 52 L HA -0.207 4.133 4.340 -0.000 0.000 0.215 52 L C 2.440 179.224 176.870 -0.143 0.000 1.119 52 L CA 0.711 55.489 54.840 -0.102 0.000 0.790 52 L CB -0.428 41.588 42.059 -0.072 0.000 0.919 52 L HN 0.328 nan 8.230 nan 0.000 0.443 53 Q N -0.408 119.267 119.800 -0.207 0.000 2.378 53 Q HA -0.031 4.309 4.340 -0.000 0.000 0.205 53 Q C 2.201 178.122 176.000 -0.131 0.000 0.954 53 Q CA 1.034 56.731 55.803 -0.177 0.000 0.901 53 Q CB -0.004 28.614 28.738 -0.200 0.000 0.981 53 Q HN 0.573 nan 8.270 nan 0.000 0.483 54 I N 1.226 121.709 120.570 -0.146 0.000 2.252 54 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 54 I C -0.701 175.387 176.117 -0.049 0.000 1.102 54 I CA 0.884 62.094 61.300 -0.150 0.000 1.385 54 I CB -1.518 36.314 38.000 -0.280 0.000 1.064 54 I HN 0.092 nan 8.210 nan 0.000 0.414 55 P HA -0.231 nan 4.420 nan 0.000 0.216 55 P C 1.444 178.761 177.300 0.028 0.000 1.154 55 P CA 1.546 64.669 63.100 0.037 0.000 0.865 55 P CB 0.076 31.795 31.700 0.031 0.000 0.789 56 E N -0.438 119.765 120.200 0.005 0.000 2.072 56 E HA -0.191 4.158 4.350 -0.000 0.000 0.190 56 E C 2.194 178.809 176.600 0.025 0.000 0.982 56 E CA 1.213 57.620 56.400 0.012 0.000 0.803 56 E CB -0.808 28.892 29.700 -0.001 0.000 0.755 56 E HN 0.160 nan 8.360 nan 0.000 0.453 57 Q N 0.101 119.904 119.800 0.005 0.000 2.084 57 Q HA -0.240 4.099 4.340 -0.000 0.000 0.202 57 Q C 2.138 178.207 176.000 0.115 0.000 0.978 57 Q CA 1.880 57.697 55.803 0.024 0.000 0.844 57 Q CB -0.155 28.524 28.738 -0.099 0.000 0.898 57 Q HN 0.548 nan 8.270 nan 0.000 0.426 58 Q N -0.263 119.591 119.800 0.089 0.000 2.437 58 Q HA -0.143 4.196 4.340 -0.000 0.000 0.210 58 Q C 1.176 177.254 176.000 0.129 0.000 0.972 58 Q CA 1.069 56.963 55.803 0.151 0.000 0.903 58 Q CB -0.069 28.765 28.738 0.161 0.000 0.967 58 Q HN 0.228 nan 8.270 nan 0.000 0.486 59 K N 0.891 121.346 120.400 0.092 0.000 2.442 59 K HA -0.018 4.302 4.320 -0.000 0.000 0.198 59 K C 0.469 177.096 176.600 0.044 0.000 1.042 59 K CA 0.198 56.518 56.287 0.054 0.000 0.958 59 K CB -0.027 32.495 32.500 0.037 0.000 0.766 59 K HN 0.180 nan 8.250 nan 0.000 0.474 60 N N 1.384 120.138 118.700 0.090 0.000 2.430 60 N HA -0.029 4.711 4.740 -0.000 0.000 0.265 60 N C 0.859 176.325 175.510 -0.073 0.000 1.100 60 N CA 0.463 53.521 53.050 0.013 0.000 0.961 60 N CB 1.247 39.766 38.487 0.054 0.000 1.075 60 N HN 0.255 nan 8.380 nan 0.000 0.478 61 E N 3.791 123.920 120.200 -0.119 0.000 2.267 61 E HA -0.205 4.145 4.350 -0.000 0.000 0.197 61 E C 1.509 177.977 176.600 -0.220 0.000 0.998 61 E CA 1.445 57.758 56.400 -0.144 0.000 0.830 61 E CB -0.528 29.095 29.700 -0.128 0.000 0.751 61 E HN 0.755 nan 8.360 nan 0.000 0.491 62 K N -1.073 119.105 120.400 -0.370 0.000 2.281 62 K HA -0.112 4.208 4.320 -0.000 0.000 0.203 62 K C 0.679 176.979 176.600 -0.501 0.000 1.046 62 K CA 1.426 57.408 56.287 -0.508 0.000 0.938 62 K CB -0.139 31.899 32.500 -0.770 0.000 0.737 62 K HN 0.619 nan 8.250 nan 0.000 0.458 63 Y N 0.465 120.750 120.300 -0.025 0.000 2.681 63 Y HA 0.260 4.809 4.550 -0.000 0.000 0.267 63 Y C -0.271 175.610 175.900 -0.031 0.000 1.166 63 Y CA -0.508 57.584 58.100 -0.013 0.000 1.209 63 Y CB 0.169 38.628 38.460 -0.002 0.000 1.161 63 Y HN -0.104 nan 8.280 nan 0.000 0.534 64 Q N 0.438 120.236 119.800 -0.004 0.000 2.333 64 Q HA 0.444 4.783 4.340 -0.000 0.000 0.267 64 Q C -0.527 175.356 176.000 -0.195 0.000 1.012 64 Q CA -0.985 54.770 55.803 -0.079 0.000 0.824 64 Q CB 2.998 31.673 28.738 -0.105 0.000 1.290 64 Q HN -0.029 nan 8.270 nan 0.000 0.449 65 V N 5.565 125.344 119.914 -0.225 0.000 2.539 65 V HA -0.005 4.115 4.120 -0.000 0.000 0.300 65 V C -1.605 174.140 176.094 -0.581 0.000 1.019 65 V CA -0.576 61.477 62.300 -0.412 0.000 1.160 65 V CB -0.459 31.239 31.823 -0.209 0.000 0.901 65 V HN 0.673 nan 8.190 nan 0.000 0.481 66 P HA 0.098 nan 4.420 nan 0.000 0.272 66 P C -0.200 176.522 177.300 -0.964 0.000 1.223 66 P CA -0.389 62.241 63.100 -0.783 0.000 0.784 66 P CB 0.695 31.924 31.700 -0.784 0.000 0.923 67 E N 1.278 121.119 120.200 -0.599 0.000 2.384 67 E HA 0.135 4.485 4.350 -0.000 0.000 0.266 67 E C -0.960 175.328 176.600 -0.521 0.000 1.012 67 E CA -0.208 55.918 56.400 -0.457 0.000 0.901 67 E CB 0.057 29.625 29.700 -0.221 0.000 0.967 67 E HN 0.182 nan 8.360 nan 0.000 0.435 68 F N 2.086 122.004 119.950 -0.055 0.000 2.497 68 F HA 0.237 4.764 4.527 -0.000 0.000 0.331 68 F C 0.347 176.138 175.800 -0.014 0.000 1.060 68 F CA -0.942 57.041 58.000 -0.028 0.000 0.989 68 F CB 1.102 40.098 39.000 -0.005 0.000 1.245 68 F HN 0.363 nan 8.300 nan 0.000 0.486 69 D N -0.053 120.472 120.400 0.208 0.000 2.412 69 D HA 0.162 4.801 4.640 -0.000 0.000 0.224 69 D C 0.885 177.239 176.300 0.088 0.000 1.093 69 D CA -0.172 53.891 54.000 0.104 0.000 0.850 69 D CB 1.257 42.103 40.800 0.076 0.000 1.046 69 D HN 0.486 nan 8.370 nan 0.000 0.507 70 S N 1.980 117.720 115.700 0.065 0.000 2.400 70 S HA -0.220 4.249 4.470 -0.000 0.000 0.232 70 S C 1.721 176.330 174.600 0.015 0.000 1.025 70 S CA 1.276 59.498 58.200 0.036 0.000 0.993 70 S CB -0.458 62.751 63.200 0.016 0.000 0.808 70 S HN 0.411 nan 8.310 nan 0.000 0.478 71 S N 1.496 117.206 115.700 0.016 0.000 2.561 71 S HA -0.018 4.451 4.470 -0.000 0.000 0.225 71 S C 1.663 176.270 174.600 0.012 0.000 0.977 71 S CA 0.787 58.991 58.200 0.007 0.000 0.926 71 S CB -0.959 62.244 63.200 0.005 0.000 0.769 71 S HN 0.820 nan 8.310 nan 0.000 0.533 72 T N -0.714 113.854 114.554 0.024 0.000 3.081 72 T HA 0.365 4.715 4.350 -0.000 0.000 0.250 72 T C 0.511 175.221 174.700 0.018 0.000 1.100 72 T CA -0.395 61.720 62.100 0.026 0.000 1.038 72 T CB -0.360 68.534 68.868 0.043 0.000 0.962 72 T HN 0.232 nan 8.240 nan 0.000 0.516 73 I N 2.403 122.978 120.570 0.008 0.000 2.371 73 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 73 I C 0.193 176.302 176.117 -0.013 0.000 1.028 73 I CA -0.643 60.654 61.300 -0.006 0.000 1.345 73 I CB 0.868 38.860 38.000 -0.013 0.000 1.407 73 I HN 0.178 nan 8.210 nan 0.000 0.501 74 K N 4.640 125.030 120.400 -0.017 0.000 2.267 74 K HA 0.410 4.730 4.320 -0.000 0.000 0.246 74 K C -0.310 176.257 176.600 -0.055 0.000 0.954 74 K CA -0.944 55.328 56.287 -0.026 0.000 0.824 74 K CB 1.704 34.195 32.500 -0.015 0.000 1.167 74 K HN 0.397 nan 8.250 nan 0.000 0.431 75 N N 1.350 120.013 118.700 -0.063 0.000 2.453 75 N HA 0.095 4.835 4.740 -0.000 0.000 0.253 75 N C -0.095 175.326 175.510 -0.148 0.000 1.252 75 N CA 0.054 53.044 53.050 -0.101 0.000 0.917 75 N CB 0.420 38.863 38.487 -0.072 0.000 1.117 75 N HN 0.406 nan 8.380 nan 0.000 0.442 76 I N 1.453 121.866 120.570 -0.261 0.000 2.483 76 I HA -0.111 4.058 4.170 -0.000 0.000 0.291 76 I C 1.723 177.741 176.117 -0.165 0.000 1.112 76 I CA 0.009 61.115 61.300 -0.323 0.000 1.350 76 I CB 0.141 37.734 38.000 -0.678 0.000 1.419 76 I HN 0.562 nan 8.210 nan 0.000 0.523 77 S N 2.963 118.612 115.700 -0.085 0.000 2.419 77 S HA -0.168 4.302 4.470 -0.000 0.000 0.233 77 S C 1.804 176.396 174.600 -0.014 0.000 1.016 77 S CA 1.055 59.232 58.200 -0.038 0.000 0.974 77 S CB -0.260 62.929 63.200 -0.017 0.000 0.786 77 S HN 0.765 nan 8.310 nan 0.000 0.492 78 S N 0.717 116.423 115.700 0.011 0.000 2.558 78 S HA 0.496 4.966 4.470 -0.000 0.000 0.217 78 S C 1.491 176.148 174.600 0.095 0.000 0.975 78 S CA 0.110 58.348 58.200 0.063 0.000 0.912 78 S CB -0.108 63.162 63.200 0.117 0.000 0.776 78 S HN 0.714 nan 8.310 nan 0.000 0.526 79 A N 1.200 124.052 122.820 0.053 0.000 2.308 79 A HA 0.375 4.694 4.320 -0.000 0.000 0.217 79 A C 0.394 177.954 177.584 -0.040 0.000 1.216 79 A CA -0.388 51.666 52.037 0.028 0.000 0.864 79 A CB -0.210 18.772 19.000 -0.031 0.000 0.902 79 A HN 0.236 nan 8.150 nan 0.000 0.499 80 K N -0.983 119.402 120.400 -0.025 0.000 3.419 80 K HA -0.207 4.113 4.320 -0.000 0.000 0.272 80 K C 0.822 177.409 176.600 -0.022 0.000 0.973 80 K CA 0.885 57.162 56.287 -0.017 0.000 0.749 80 K CB -2.727 29.773 32.500 -0.001 0.000 1.403 80 K HN 1.659 nan 8.250 nan 0.000 0.456 81 G N -0.730 108.053 108.800 -0.028 0.000 2.155 81 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.257 81 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.257 81 G C 0.196 175.085 174.900 -0.019 0.000 0.983 81 G CA 0.534 45.624 45.100 -0.017 0.000 0.676 81 G HN 0.362 nan 8.290 nan 0.000 0.528 82 L N 0.453 121.649 121.223 -0.045 0.000 2.375 82 L HA 0.416 4.756 4.340 -0.000 0.000 0.271 82 L C 0.178 177.038 176.870 -0.018 0.000 1.107 82 L CA -1.055 53.759 54.840 -0.043 0.000 0.806 82 L CB 0.628 42.601 42.059 -0.144 0.000 1.146 82 L HN -0.039 nan 8.230 nan 0.000 0.447 83 D N 1.539 121.978 120.400 0.066 0.000 2.390 83 D HA 0.225 4.865 4.640 -0.000 0.000 0.249 83 D C -0.588 175.830 176.300 0.197 0.000 1.144 83 D CA 0.151 54.233 54.000 0.137 0.000 0.880 83 D CB 1.673 42.569 40.800 0.161 0.000 1.182 83 D HN 0.013 nan 8.370 nan 0.000 0.451 84 V N 4.663 124.617 119.914 0.066 0.000 2.376 84 V HA 0.378 4.498 4.120 -0.000 0.000 0.287 84 V C -0.015 176.072 176.094 -0.012 0.000 1.015 84 V CA -0.754 61.488 62.300 -0.097 0.000 0.834 84 V CB 0.579 32.176 31.823 -0.377 0.000 1.001 84 V HN 0.657 nan 8.190 nan 0.000 0.428 85 W N 2.377 123.472 121.300 -0.342 0.000 3.707 85 W HA 0.580 5.239 4.660 -0.001 0.000 0.644 85 W C -0.387 175.994 176.519 -0.230 0.000 2.841 85 W CA -0.582 56.352 57.345 -0.684 0.000 1.040 85 W CB -0.452 28.162 29.460 -1.410 0.000 2.755 85 W HN 0.325 nan 8.180 nan 0.000 0.544 86 D N 2.013 122.351 120.400 -0.103 0.000 2.772 86 D HA 0.200 4.840 4.640 -0.000 0.000 0.227 86 D C -0.017 176.386 176.300 0.173 0.000 1.114 86 D CA 0.997 55.112 54.000 0.191 0.000 0.832 86 D CB 0.380 41.319 40.800 0.232 0.000 1.154 86 D HN 0.432 nan 8.370 nan 0.000 0.514 87 S N 1.770 117.598 115.700 0.213 0.000 2.548 87 S HA 0.814 5.284 4.470 -0.000 0.000 0.286 87 S C -1.325 173.361 174.600 0.144 0.000 1.098 87 S CA -1.198 57.046 58.200 0.073 0.000 0.930 87 S CB 1.452 64.641 63.200 -0.019 0.000 1.070 87 S HN 0.580 nan 8.310 nan 0.000 0.480 88 W N 0.646 121.884 121.300 -0.104 0.000 3.256 88 W HA 0.738 5.398 4.660 -0.000 0.000 0.324 88 W C -3.419 173.097 176.519 -0.006 0.000 1.196 88 W CA -2.206 55.043 57.345 -0.159 0.000 1.206 88 W CB 0.593 29.939 29.460 -0.190 0.000 1.385 88 W HN 0.534 nan 8.180 nan 0.000 0.522 89 P HA 0.181 nan 4.420 nan 0.000 0.277 89 P C -0.720 176.753 177.300 0.289 0.000 1.240 89 P CA -0.335 62.845 63.100 0.134 0.000 0.798 89 P CB 1.665 33.431 31.700 0.110 0.000 0.979 90 L N 2.593 123.964 121.223 0.248 0.000 2.462 90 L HA 0.088 4.428 4.340 -0.000 0.000 0.272 90 L C 0.098 177.113 176.870 0.241 0.000 1.166 90 L CA 0.969 55.979 54.840 0.283 0.000 0.880 90 L CB -0.398 41.771 42.059 0.182 0.000 1.142 90 L HN 0.313 nan 8.230 nan 0.000 0.473 91 Q N 3.809 123.781 119.800 0.288 0.000 2.348 91 Q HA 0.443 4.783 4.340 -0.000 0.000 0.271 91 Q C -0.641 175.551 176.000 0.320 0.000 1.067 91 Q CA -1.055 54.917 55.803 0.283 0.000 0.839 91 Q CB 1.611 30.536 28.738 0.311 0.000 1.354 91 Q HN 0.665 nan 8.270 nan 0.000 0.447 92 N N 0.164 119.044 118.700 0.302 0.000 2.317 92 N HA 0.058 4.797 4.740 -0.000 0.000 0.245 92 N C 0.601 176.307 175.510 0.327 0.000 1.294 92 N CA 0.291 53.530 53.050 0.315 0.000 0.924 92 N CB 0.477 39.119 38.487 0.259 0.000 1.186 92 N HN 0.758 nan 8.380 nan 0.000 0.495 93 A N 0.271 123.290 122.820 0.333 0.000 2.019 93 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 93 A C 1.243 179.031 177.584 0.340 0.000 1.164 93 A CA 1.854 54.133 52.037 0.404 0.000 0.644 93 A CB -0.427 18.797 19.000 0.372 0.000 0.805 93 A HN 0.777 nan 8.150 nan 0.000 0.449 94 D N -2.707 117.858 120.400 0.274 0.000 2.340 94 D HA 0.287 4.927 4.640 -0.000 0.000 0.220 94 D C 1.165 177.612 176.300 0.246 0.000 1.039 94 D CA 1.010 55.157 54.000 0.246 0.000 0.866 94 D CB -0.344 40.556 40.800 0.168 0.000 0.913 94 D HN 0.735 nan 8.370 nan 0.000 0.523 95 G N 0.106 109.066 108.800 0.265 0.000 2.213 95 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.226 95 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.226 95 G C 0.585 175.565 174.900 0.134 0.000 0.992 95 G CA 0.315 45.566 45.100 0.251 0.000 0.632 95 G HN 0.745 nan 8.290 nan 0.000 0.511 96 T N -0.723 113.892 114.554 0.101 0.000 2.795 96 T HA 0.507 4.856 4.350 -0.000 0.000 0.314 96 T C 0.676 175.440 174.700 0.107 0.000 1.069 96 T CA 0.029 62.166 62.100 0.063 0.000 1.071 96 T CB 2.017 70.922 68.868 0.062 0.000 0.988 96 T HN 0.860 nan 8.240 nan 0.000 0.543 97 V N 2.006 121.957 119.914 0.061 0.000 2.508 97 V HA 0.491 4.611 4.120 -0.000 0.000 0.281 97 V C 1.003 177.163 176.094 0.110 0.000 1.041 97 V CA -0.611 61.717 62.300 0.046 0.000 1.016 97 V CB 0.083 31.837 31.823 -0.115 0.000 0.984 97 V HN 1.228 nan 8.190 nan 0.000 0.478 98 A N 4.580 127.490 122.820 0.151 0.000 2.322 98 A HA 0.438 4.758 4.320 -0.000 0.000 0.269 98 A C 0.300 177.983 177.584 0.165 0.000 1.094 98 A CA -0.385 51.759 52.037 0.178 0.000 0.807 98 A CB 0.207 19.293 19.000 0.143 0.000 1.047 98 A HN 0.763 nan 8.150 nan 0.000 0.487 99 N N 0.714 119.490 118.700 0.126 0.000 2.511 99 N HA 0.185 4.924 4.740 -0.000 0.000 0.249 99 N C -1.925 173.532 175.510 -0.089 0.000 0.971 99 N CA -0.177 52.921 53.050 0.081 0.000 0.938 99 N CB 0.578 39.112 38.487 0.078 0.000 1.131 99 N HN 0.559 nan 8.380 nan 0.000 0.505 100 Y N 4.810 124.963 120.300 -0.246 0.000 2.595 100 Y HA 0.199 4.749 4.550 -0.000 0.000 0.347 100 Y C 0.424 176.384 175.900 0.100 0.000 1.025 100 Y CA 0.018 57.957 58.100 -0.268 0.000 1.295 100 Y CB -0.365 37.933 38.460 -0.269 0.000 1.147 100 Y HN 0.599 nan 8.280 nan 0.000 0.515 101 H N 3.614 122.538 119.070 -0.242 0.000 2.741 101 H HA -0.214 4.342 4.556 -0.000 0.000 0.305 101 H C 1.347 176.625 175.328 -0.083 0.000 1.169 101 H CA 1.115 57.068 56.048 -0.159 0.000 1.144 101 H CB -1.301 28.317 29.762 -0.240 0.000 1.397 101 H HN 1.108 nan 8.280 nan 0.000 0.409 102 G N -1.231 107.510 108.800 -0.098 0.000 2.157 102 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.239 102 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.239 102 G C -0.348 174.274 174.900 -0.462 0.000 0.982 102 G CA 0.335 45.259 45.100 -0.293 0.000 0.650 102 G HN 0.495 nan 8.290 nan 0.000 0.527 103 Y N 0.073 120.353 120.300 -0.034 0.000 2.485 103 Y HA 0.665 5.215 4.550 -0.000 0.000 0.345 103 Y C 0.733 176.637 175.900 0.006 0.000 0.998 103 Y CA -0.958 57.128 58.100 -0.023 0.000 1.059 103 Y CB 1.289 39.807 38.460 0.097 0.000 1.234 103 Y HN 0.254 nan 8.280 nan 0.000 0.461 104 H N 2.518 121.691 119.070 0.173 0.000 2.525 104 H HA 0.547 5.103 4.556 -0.000 0.000 0.339 104 H C -0.748 174.733 175.328 0.255 0.000 1.109 104 H CA -0.464 55.683 56.048 0.165 0.000 1.352 104 H CB 1.170 31.017 29.762 0.143 0.000 1.461 104 H HN 0.423 nan 8.280 nan 0.000 0.533 105 I N 3.001 123.756 120.570 0.309 0.000 2.465 105 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 105 I C -0.865 175.264 176.117 0.020 0.000 1.014 105 I CA -0.809 60.560 61.300 0.116 0.000 1.093 105 I CB 2.043 39.937 38.000 -0.176 0.000 1.267 105 I HN 0.255 nan 8.210 nan 0.000 0.431 106 V N 6.514 126.374 119.914 -0.090 0.000 2.483 106 V HA 0.402 4.522 4.120 -0.000 0.000 0.297 106 V C -0.573 175.233 176.094 -0.479 0.000 1.027 106 V CA -0.555 61.566 62.300 -0.298 0.000 0.855 106 V CB 1.659 33.181 31.823 -0.501 0.000 0.995 106 V HN 0.370 nan 8.190 nan 0.000 0.424 107 F N 3.129 122.691 119.950 -0.646 0.000 2.384 107 F HA 0.781 5.308 4.527 -0.000 0.000 0.338 107 F C 0.632 175.781 175.800 -1.084 0.000 1.103 107 F CA -0.086 57.355 58.000 -0.932 0.000 1.157 107 F CB 1.566 39.733 39.000 -1.389 0.000 1.167 107 F HN 0.584 nan 8.300 nan 0.000 0.529 108 A N 3.183 125.736 122.820 -0.444 0.000 2.574 108 A HA 0.682 5.001 4.320 -0.000 0.000 0.297 108 A C -1.262 176.190 177.584 -0.221 0.000 1.062 108 A CA -0.855 51.006 52.037 -0.294 0.000 0.686 108 A CB 1.078 20.055 19.000 -0.038 0.000 1.285 108 A HN 0.701 nan 8.150 nan 0.000 0.403 109 L N 1.281 122.280 121.223 -0.373 0.000 2.410 109 L HA 0.519 4.858 4.340 -0.000 0.000 0.273 109 L C 0.615 176.856 176.870 -1.049 0.000 1.152 109 L CA 0.150 54.556 54.840 -0.724 0.000 0.855 109 L CB 0.731 42.061 42.059 -1.216 0.000 1.129 109 L HN 0.901 nan 8.230 nan 0.000 0.463 110 A N 2.445 124.865 122.820 -0.667 0.000 2.594 110 A HA 0.987 5.307 4.320 -0.000 0.000 0.291 110 A C -0.330 177.219 177.584 -0.058 0.000 1.105 110 A CA 0.052 51.819 52.037 -0.449 0.000 0.694 110 A CB 2.129 20.835 19.000 -0.490 0.000 1.291 110 A HN 0.818 nan 8.150 nan 0.000 0.410 111 G N -0.380 108.520 108.800 0.167 0.000 2.349 111 G HA2 0.454 4.414 3.960 -0.000 0.000 0.294 111 G HA3 0.454 4.414 3.960 -0.000 0.000 0.294 111 G C -1.985 173.026 174.900 0.185 0.000 1.380 111 G CA -0.431 44.819 45.100 0.250 0.000 0.811 111 G HN 0.768 nan 8.290 nan 0.000 0.519 112 D N 0.449 120.933 120.400 0.140 0.000 2.371 112 D HA 0.302 4.942 4.640 -0.000 0.000 0.256 112 D C -1.055 175.279 176.300 0.056 0.000 1.193 112 D CA -1.657 52.392 54.000 0.082 0.000 0.881 112 D CB 1.828 42.671 40.800 0.073 0.000 1.143 112 D HN -0.050 nan 8.370 nan 0.000 0.473 113 P HA -0.131 nan 4.420 nan 0.000 0.220 113 P C 1.102 178.388 177.300 -0.023 0.000 1.144 113 P CA 0.809 63.903 63.100 -0.011 0.000 0.800 113 P CB 0.325 32.025 31.700 -0.001 0.000 0.772 114 K N -1.790 118.607 120.400 -0.005 0.000 2.296 114 K HA 0.019 4.338 4.320 -0.000 0.000 0.200 114 K C 0.993 177.588 176.600 -0.007 0.000 1.048 114 K CA 0.452 56.733 56.287 -0.011 0.000 0.966 114 K CB -0.935 31.564 32.500 -0.001 0.000 0.754 114 K HN 0.176 nan 8.250 nan 0.000 0.466 115 N N -0.001 118.705 118.700 0.010 0.000 2.626 115 N HA 0.314 5.054 4.740 -0.000 0.000 0.242 115 N C 0.347 175.872 175.510 0.024 0.000 1.005 115 N CA 0.054 53.120 53.050 0.027 0.000 0.905 115 N CB 1.272 39.793 38.487 0.056 0.000 1.128 115 N HN 0.057 nan 8.380 nan 0.000 0.512 116 A N 2.478 125.294 122.820 -0.006 0.000 2.131 116 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 116 A C 0.938 178.546 177.584 0.041 0.000 1.158 116 A CA 1.237 53.252 52.037 -0.036 0.000 0.665 116 A CB 0.019 18.986 19.000 -0.054 0.000 0.795 116 A HN 0.617 nan 8.150 nan 0.000 0.460 117 D N -0.437 120.021 120.400 0.097 0.000 2.340 117 D HA 0.070 4.709 4.640 -0.000 0.000 0.217 117 D C -0.342 176.086 176.300 0.214 0.000 1.081 117 D CA 0.132 54.235 54.000 0.171 0.000 0.842 117 D CB 0.100 40.994 40.800 0.157 0.000 0.934 117 D HN 0.368 nan 8.370 nan 0.000 0.511 118 D N 0.864 121.386 120.400 0.203 0.000 2.468 118 D HA 0.123 4.763 4.640 -0.000 0.000 0.218 118 D C -0.866 175.643 176.300 0.348 0.000 1.155 118 D CA -0.125 54.014 54.000 0.233 0.000 0.924 118 D CB 0.153 41.061 40.800 0.181 0.000 1.029 118 D HN -0.279 nan 8.370 nan 0.000 0.515 119 T N 2.443 117.216 114.554 0.364 0.000 2.965 119 T HA 0.489 4.839 4.350 -0.000 0.000 0.306 119 T C -0.782 174.095 174.700 0.295 0.000 0.991 119 T CA -0.723 61.621 62.100 0.408 0.000 1.001 119 T CB 1.145 70.362 68.868 0.581 0.000 0.984 119 T HN 0.176 nan 8.240 nan 0.000 0.446 120 S N 2.311 118.143 115.700 0.220 0.000 2.632 120 S HA 0.686 5.156 4.470 -0.000 0.000 0.289 120 S C -0.373 174.321 174.600 0.155 0.000 1.115 120 S CA -0.990 57.320 58.200 0.182 0.000 0.889 120 S CB 1.370 64.659 63.200 0.149 0.000 1.116 120 S HN 0.602 nan 8.310 nan 0.000 0.486 121 I N 2.237 122.864 120.570 0.095 0.000 2.325 121 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 121 I C -1.080 175.013 176.117 -0.040 0.000 1.019 121 I CA -0.287 61.050 61.300 0.062 0.000 1.302 121 I CB 0.291 38.328 38.000 0.061 0.000 1.401 121 I HN 0.539 nan 8.210 nan 0.000 0.485 122 Y N 5.574 125.759 120.300 -0.192 0.000 2.496 122 Y HA 0.533 5.083 4.550 -0.000 0.000 0.331 122 Y C 0.138 175.776 175.900 -0.437 0.000 1.140 122 Y CA -0.924 56.969 58.100 -0.345 0.000 1.166 122 Y CB 1.799 39.973 38.460 -0.477 0.000 1.249 122 Y HN 0.445 nan 8.280 nan 0.000 0.479 123 M N 3.230 122.562 119.600 -0.447 0.000 2.125 123 M HA 0.481 4.961 4.480 -0.000 0.000 0.321 123 M C -2.047 173.943 176.300 -0.515 0.000 0.983 123 M CA -0.290 54.664 55.300 -0.577 0.000 0.934 123 M CB 0.526 32.769 32.600 -0.596 0.000 1.542 123 M HN 0.540 nan 8.290 nan 0.000 0.424 124 F N 4.367 124.233 119.950 -0.140 0.000 2.483 124 F HA 0.688 5.214 4.527 -0.000 0.000 0.329 124 F C -0.520 175.470 175.800 0.316 0.000 1.064 124 F CA -0.350 57.706 58.000 0.094 0.000 0.986 124 F CB 1.365 40.421 39.000 0.093 0.000 1.218 124 F HN 0.540 nan 8.300 nan 0.000 0.484 125 Y N -0.563 120.024 120.300 0.478 0.000 2.592 125 Y HA 0.626 5.176 4.550 -0.000 0.000 0.334 125 Y C -1.634 174.323 175.900 0.096 0.000 1.136 125 Y CA -1.505 56.777 58.100 0.303 0.000 1.042 125 Y CB 1.166 39.608 38.460 -0.030 0.000 1.325 125 Y HN 0.676 nan 8.280 nan 0.000 0.457 126 Q N 1.375 121.110 119.800 -0.108 0.000 2.423 126 Q HA 0.557 4.897 4.340 -0.000 0.000 0.278 126 Q C -1.644 174.345 176.000 -0.018 0.000 1.097 126 Q CA -1.375 54.214 55.803 -0.357 0.000 0.809 126 Q CB 2.884 30.964 28.738 -1.096 0.000 1.391 126 Q HN 0.663 nan 8.270 nan 0.000 0.428 127 K N 0.968 121.319 120.400 -0.082 0.000 2.401 127 K HA 0.183 4.502 4.320 -0.000 0.000 0.278 127 K C -0.477 175.911 176.600 -0.353 0.000 1.018 127 K CA -0.359 55.772 56.287 -0.259 0.000 0.981 127 K CB 0.934 33.283 32.500 -0.251 0.000 0.933 127 K HN 0.396 nan 8.250 nan 0.000 0.477 128 V N 2.875 122.512 119.914 -0.462 0.000 2.557 128 V HA 0.011 4.131 4.120 -0.000 0.000 0.301 128 V C 1.445 177.357 176.094 -0.302 0.000 1.026 128 V CA 1.775 63.737 62.300 -0.563 0.000 1.137 128 V CB 0.338 31.854 31.823 -0.511 0.000 0.917 128 V HN 1.196 nan 8.190 nan 0.000 0.484 129 G N 3.725 112.398 108.800 -0.212 0.000 2.307 129 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.210 129 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.210 129 G C 0.076 174.916 174.900 -0.101 0.000 1.005 129 G CA -0.032 44.998 45.100 -0.117 0.000 0.634 129 G HN 0.632 nan 8.290 nan 0.000 0.496 130 E N 0.575 120.684 120.200 -0.152 0.000 2.373 130 E HA 0.519 4.869 4.350 -0.000 0.000 0.263 130 E C 1.302 177.835 176.600 -0.112 0.000 1.073 130 E CA 0.440 56.751 56.400 -0.147 0.000 0.894 130 E CB 0.950 30.518 29.700 -0.220 0.000 1.008 130 E HN 0.429 nan 8.360 nan 0.000 0.420 131 T N -2.615 111.899 114.554 -0.066 0.000 3.010 131 T HA 0.034 4.384 4.350 -0.000 0.000 0.253 131 T C 0.938 175.671 174.700 0.055 0.000 0.939 131 T CA -0.355 61.753 62.100 0.013 0.000 0.910 131 T CB 0.360 69.248 68.868 0.033 0.000 1.226 131 T HN 0.249 nan 8.240 nan 0.000 0.508 132 S N 1.111 116.822 115.700 0.018 0.000 2.560 132 S HA 0.270 4.740 4.470 -0.000 0.000 0.284 132 S C 1.396 176.083 174.600 0.145 0.000 1.327 132 S CA -0.504 57.733 58.200 0.062 0.000 1.055 132 S CB 0.126 63.340 63.200 0.022 0.000 0.868 132 S HN 0.424 nan 8.310 nan 0.000 0.506 133 I N 3.239 123.948 120.570 0.232 0.000 2.300 133 I HA -0.217 3.952 4.170 -0.000 0.000 0.252 133 I C 1.224 177.497 176.117 0.260 0.000 1.119 133 I CA 1.836 63.353 61.300 0.362 0.000 1.384 133 I CB -0.095 38.023 38.000 0.197 0.000 1.062 133 I HN 0.677 nan 8.210 nan 0.000 0.426 134 D N 0.054 120.522 120.400 0.112 0.000 2.350 134 D HA -0.120 4.520 4.640 -0.000 0.000 0.216 134 D C 2.347 178.654 176.300 0.013 0.000 0.968 134 D CA 1.314 55.345 54.000 0.052 0.000 0.894 134 D CB -0.071 40.741 40.800 0.019 0.000 0.909 134 D HN 0.534 nan 8.370 nan 0.000 0.520 135 S N -0.928 114.746 115.700 -0.043 0.000 2.522 135 S HA -0.107 4.362 4.470 -0.000 0.000 0.227 135 S C 0.594 175.041 174.600 -0.255 0.000 0.986 135 S CA -0.341 57.744 58.200 -0.191 0.000 0.929 135 S CB -0.499 62.509 63.200 -0.319 0.000 0.769 135 S HN 0.173 nan 8.310 nan 0.000 0.529 136 W N 3.601 124.888 121.300 -0.022 0.000 2.507 136 W HA 0.420 5.080 4.660 -0.000 0.000 0.334 136 W C 0.450 176.922 176.519 -0.079 0.000 1.165 136 W CA -0.932 56.402 57.345 -0.019 0.000 1.460 136 W CB 0.351 29.854 29.460 0.071 0.000 1.404 136 W HN 0.011 nan 8.180 nan 0.000 0.435 137 K N 2.428 122.751 120.400 -0.129 0.000 2.126 137 K HA 0.144 4.464 4.320 -0.000 0.000 0.257 137 K C 0.047 176.572 176.600 -0.126 0.000 1.007 137 K CA -0.792 55.314 56.287 -0.302 0.000 0.928 137 K CB 0.606 32.628 32.500 -0.798 0.000 1.013 137 K HN 0.174 nan 8.250 nan 0.000 0.473 138 N N 0.796 119.470 118.700 -0.043 0.000 2.476 138 N HA 0.199 4.939 4.740 -0.000 0.000 0.257 138 N C -0.507 174.972 175.510 -0.051 0.000 0.970 138 N CA -0.309 52.675 53.050 -0.110 0.000 0.938 138 N CB 1.565 40.028 38.487 -0.041 0.000 1.144 138 N HN 0.634 nan 8.380 nan 0.000 0.500 139 A N 2.287 125.081 122.820 -0.043 0.000 2.238 139 A HA 0.468 4.788 4.320 -0.000 0.000 0.208 139 A C 1.133 178.620 177.584 -0.161 0.000 1.177 139 A CA 0.613 52.628 52.037 -0.037 0.000 0.804 139 A CB -0.982 17.957 19.000 -0.102 0.000 0.823 139 A HN 1.029 nan 8.150 nan 0.000 0.482 140 G N -0.597 108.091 108.800 -0.186 0.000 2.681 140 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 140 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 140 G C -0.215 174.350 174.900 -0.559 0.000 1.353 140 G CA -0.334 44.622 45.100 -0.240 0.000 0.872 140 G HN 0.629 nan 8.290 nan 0.000 0.557 141 R N -0.820 119.193 120.500 -0.811 0.000 2.643 141 R HA 0.314 4.654 4.340 -0.000 0.000 0.270 141 R C 1.716 177.718 176.300 -0.498 0.000 1.061 141 R CA 0.129 55.732 56.100 -0.829 0.000 1.107 141 R CB 0.762 30.676 30.300 -0.644 0.000 0.999 141 R HN 0.391 nan 8.270 nan 0.000 0.460 142 V N 3.042 122.665 119.914 -0.485 0.000 2.358 142 V HA -0.136 3.984 4.120 -0.000 0.000 0.246 142 V C 0.538 176.194 176.094 -0.730 0.000 1.047 142 V CA 1.523 63.451 62.300 -0.619 0.000 1.035 142 V CB -0.230 31.112 31.823 -0.801 0.000 0.658 142 V HN 0.435 nan 8.190 nan 0.000 0.452 143 F N -0.007 119.780 119.950 -0.272 0.000 2.458 143 F HA 0.512 5.039 4.527 -0.000 0.000 0.330 143 F C 0.472 176.185 175.800 -0.145 0.000 1.082 143 F CA -1.160 56.709 58.000 -0.218 0.000 0.995 143 F CB 0.904 39.776 39.000 -0.213 0.000 1.170 143 F HN -0.162 nan 8.300 nan 0.000 0.478 144 K N 1.231 121.705 120.400 0.123 0.000 2.118 144 K HA 0.163 4.483 4.320 -0.000 0.000 0.264 144 K C 0.116 176.799 176.600 0.139 0.000 1.000 144 K CA -0.698 55.642 56.287 0.089 0.000 0.929 144 K CB 0.899 33.442 32.500 0.072 0.000 1.021 144 K HN 0.486 nan 8.250 nan 0.000 0.463 145 D N 0.651 121.123 120.400 0.121 0.000 2.182 145 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 145 D C 1.728 178.177 176.300 0.248 0.000 0.986 145 D CA 1.621 55.716 54.000 0.158 0.000 0.847 145 D CB -0.081 40.811 40.800 0.154 0.000 0.942 145 D HN 0.563 nan 8.370 nan 0.000 0.467 146 S N -0.002 115.842 115.700 0.241 0.000 2.489 146 S HA -0.084 4.386 4.470 -0.000 0.000 0.228 146 S C 1.388 176.162 174.600 0.290 0.000 0.995 146 S CA 0.425 58.819 58.200 0.323 0.000 0.934 146 S CB 0.103 63.413 63.200 0.182 0.000 0.771 146 S HN -0.004 nan 8.310 nan 0.000 0.522 147 D N 3.060 123.599 120.400 0.232 0.000 2.144 147 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 147 D C 2.035 178.469 176.300 0.223 0.000 0.984 147 D CA 1.575 55.743 54.000 0.282 0.000 0.834 147 D CB -0.244 40.791 40.800 0.392 0.000 0.955 147 D HN 0.816 nan 8.370 nan 0.000 0.465 148 K N -0.091 120.315 120.400 0.011 0.000 2.217 148 K HA -0.082 4.238 4.320 -0.000 0.000 0.202 148 K C 1.794 178.133 176.600 -0.435 0.000 1.051 148 K CA 0.836 56.905 56.287 -0.364 0.000 0.952 148 K CB -0.378 31.811 32.500 -0.518 0.000 0.736 148 K HN 0.081 nan 8.250 nan 0.000 0.453 149 F N 2.482 122.415 119.950 -0.029 0.000 2.219 149 F HA 0.005 4.531 4.527 -0.001 0.000 0.294 149 F C 1.754 177.543 175.800 -0.018 0.000 1.086 149 F CA 0.849 58.831 58.000 -0.029 0.000 1.330 149 F CB -0.352 38.642 39.000 -0.010 0.000 1.047 149 F HN -0.031 nan 8.300 nan 0.000 0.495 150 D N 0.392 120.905 120.400 0.187 0.000 2.263 150 D HA -0.095 4.545 4.640 -0.000 0.000 0.208 150 D C 2.213 178.558 176.300 0.075 0.000 0.971 150 D CA 1.088 55.164 54.000 0.127 0.000 0.867 150 D CB -0.474 40.408 40.800 0.136 0.000 0.929 150 D HN 0.230 nan 8.370 nan 0.000 0.492 151 A N 0.765 123.596 122.820 0.018 0.000 2.125 151 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 151 A C 0.525 178.076 177.584 -0.055 0.000 1.156 151 A CA 0.400 52.407 52.037 -0.050 0.000 0.671 151 A CB -0.284 18.530 19.000 -0.310 0.000 0.794 151 A HN 0.143 nan 8.150 nan 0.000 0.459 152 N N 0.475 119.155 118.700 -0.033 0.000 2.708 152 N HA -0.132 4.607 4.740 -0.000 0.000 0.255 152 N C -0.900 174.576 175.510 -0.056 0.000 1.046 152 N CA 1.390 54.426 53.050 -0.022 0.000 0.715 152 N CB -1.064 37.423 38.487 0.001 0.000 0.895 152 N HN 0.730 nan 8.380 nan 0.000 0.545 153 D N -0.827 119.512 120.400 -0.101 0.000 2.479 153 D HA 0.294 4.934 4.640 -0.000 0.000 0.246 153 D C 0.557 176.775 176.300 -0.137 0.000 1.336 153 D CA -0.371 53.548 54.000 -0.135 0.000 0.967 153 D CB 0.876 41.545 40.800 -0.219 0.000 1.275 153 D HN -0.020 nan 8.370 nan 0.000 0.577 154 S N 2.826 118.469 115.700 -0.095 0.000 2.370 154 S HA -0.131 4.338 4.470 -0.000 0.000 0.226 154 S C 2.059 176.593 174.600 -0.110 0.000 1.033 154 S CA 0.805 58.957 58.200 -0.080 0.000 1.011 154 S CB 0.084 63.251 63.200 -0.055 0.000 0.852 154 S HN 0.621 nan 8.310 nan 0.000 0.457 155 I N 1.070 121.563 120.570 -0.129 0.000 2.202 155 I HA -0.160 4.009 4.170 -0.000 0.000 0.242 155 I C 2.162 178.158 176.117 -0.202 0.000 1.091 155 I CA 1.049 62.258 61.300 -0.151 0.000 1.368 155 I CB -0.317 37.594 38.000 -0.149 0.000 1.058 155 I HN 0.214 nan 8.210 nan 0.000 0.410 156 L N 1.099 122.169 121.223 -0.255 0.000 2.127 156 L HA -0.230 4.110 4.340 -0.000 0.000 0.211 156 L C 2.553 179.193 176.870 -0.384 0.000 1.089 156 L CA 1.499 56.133 54.840 -0.344 0.000 0.757 156 L CB -0.482 41.281 42.059 -0.494 0.000 0.899 156 L HN 0.341 nan 8.230 nan 0.000 0.434 157 K N -1.415 118.774 120.400 -0.353 0.000 2.515 157 K HA -0.124 4.196 4.320 -0.000 0.000 0.196 157 K C 0.572 177.000 176.600 -0.286 0.000 1.038 157 K CA 1.213 57.227 56.287 -0.456 0.000 0.967 157 K CB -0.034 32.345 32.500 -0.202 0.000 0.780 157 K HN 0.206 nan 8.250 nan 0.000 0.483 158 D N 1.319 121.598 120.400 -0.202 0.000 2.363 158 D HA -0.034 4.605 4.640 -0.000 0.000 0.214 158 D C -0.140 176.064 176.300 -0.159 0.000 1.093 158 D CA 0.166 54.083 54.000 -0.138 0.000 0.837 158 D CB 0.279 41.009 40.800 -0.118 0.000 0.948 158 D HN 0.375 nan 8.370 nan 0.000 0.507 159 Q N 0.915 120.599 119.800 -0.194 0.000 2.337 159 Q HA 0.059 4.398 4.340 -0.000 0.000 0.270 159 Q C 0.998 176.950 176.000 -0.080 0.000 1.002 159 Q CA 0.536 56.249 55.803 -0.150 0.000 0.888 159 Q CB 0.821 29.473 28.738 -0.142 0.000 1.222 159 Q HN 0.128 nan 8.270 nan 0.000 0.400 160 T N -0.013 114.523 114.554 -0.029 0.000 2.955 160 T HA 0.228 4.578 4.350 -0.000 0.000 0.251 160 T C 0.212 175.005 174.700 0.154 0.000 1.002 160 T CA -0.101 62.036 62.100 0.062 0.000 0.970 160 T CB 0.525 69.437 68.868 0.072 0.000 1.091 160 T HN 0.617 nan 8.240 nan 0.000 0.495 161 Q N 0.237 120.147 119.800 0.184 0.000 2.456 161 Q HA 0.501 4.841 4.340 -0.000 0.000 0.284 161 Q C -1.749 174.378 176.000 0.212 0.000 1.061 161 Q CA -0.755 55.188 55.803 0.233 0.000 0.799 161 Q CB 2.628 31.551 28.738 0.309 0.000 1.445 161 Q HN 0.354 nan 8.270 nan 0.000 0.411 162 E N 1.131 121.526 120.200 0.325 0.000 2.114 162 E HA 0.264 4.614 4.350 -0.000 0.000 0.266 162 E C -1.128 175.845 176.600 0.622 0.000 0.896 162 E CA -0.415 56.237 56.400 0.420 0.000 0.750 162 E CB 1.054 30.861 29.700 0.178 0.000 1.121 162 E HN 0.260 nan 8.360 nan 0.000 0.413 163 W N 1.336 122.853 121.300 0.362 0.000 2.367 163 W HA 0.286 4.946 4.660 0.000 0.000 0.369 163 W C 0.787 177.459 176.519 0.255 0.000 1.276 163 W CA -1.322 56.178 57.345 0.258 0.000 1.415 163 W CB 0.540 30.113 29.460 0.187 0.000 1.306 163 W HN 0.348 nan 8.180 nan 0.000 0.669 164 S N -0.026 115.869 115.700 0.326 0.000 2.624 164 S HA 0.864 5.334 4.470 -0.000 0.000 0.263 164 S C 0.114 174.513 174.600 -0.335 0.000 1.287 164 S CA 0.121 58.299 58.200 -0.037 0.000 0.990 164 S CB 1.594 64.794 63.200 0.000 0.000 0.950 164 S HN 0.734 nan 8.310 nan 0.000 0.561 165 G N -0.042 108.067 108.800 -1.151 0.000 2.795 165 G HA2 0.611 4.570 3.960 -0.000 0.000 0.127 165 G HA3 0.611 4.570 3.960 -0.000 0.000 0.127 165 G C -0.826 173.341 174.900 -1.223 0.000 1.203 165 G CA -0.023 44.614 45.100 -0.772 0.000 1.145 165 G HN 1.547 nan 8.290 nan 0.000 0.580 166 S N -1.457 113.822 115.700 -0.702 0.000 2.685 166 S HA 0.904 5.374 4.470 -0.000 0.000 0.282 166 S C -0.791 173.885 174.600 0.126 0.000 1.159 166 S CA 0.046 58.024 58.200 -0.371 0.000 0.833 166 S CB 1.723 64.887 63.200 -0.060 0.000 1.151 166 S HN 2.297 nan 8.310 nan 0.000 0.485 167 A N 0.358 123.381 122.820 0.338 0.000 2.488 167 A HA 0.825 5.145 4.320 -0.000 0.000 0.298 167 A C -0.547 177.183 177.584 0.242 0.000 1.044 167 A CA -0.565 51.614 52.037 0.238 0.000 0.693 167 A CB 1.667 20.775 19.000 0.179 0.000 1.272 167 A HN 0.989 nan 8.150 nan 0.000 0.402 168 T N 0.827 115.455 114.554 0.123 0.000 2.908 168 T HA 0.633 4.982 4.350 -0.000 0.000 0.290 168 T C -1.573 173.249 174.700 0.203 0.000 1.034 168 T CA -0.301 61.885 62.100 0.144 0.000 1.010 168 T CB 0.652 69.469 68.868 -0.086 0.000 1.068 168 T HN 0.745 nan 8.240 nan 0.000 0.481 169 F N 4.695 124.708 119.950 0.106 0.000 2.332 169 F HA 0.445 4.971 4.527 -0.000 0.000 0.368 169 F C 0.850 176.727 175.800 0.128 0.000 1.110 169 F CA -1.151 56.928 58.000 0.132 0.000 1.087 169 F CB 0.398 39.509 39.000 0.186 0.000 1.235 169 F HN 0.659 nan 8.300 nan 0.000 0.470 170 T N 1.018 115.553 114.554 -0.033 0.000 2.766 170 T HA 0.155 4.505 4.350 -0.000 0.000 0.295 170 T C 1.413 175.992 174.700 -0.201 0.000 1.024 170 T CA 0.020 62.096 62.100 -0.040 0.000 1.018 170 T CB 0.942 69.837 68.868 0.045 0.000 1.002 170 T HN 0.636 nan 8.240 nan 0.000 0.532 171 S N 0.046 115.705 115.700 -0.068 0.000 2.447 171 S HA -0.129 4.340 4.470 -0.000 0.000 0.233 171 S C 1.205 175.734 174.600 -0.118 0.000 1.006 171 S CA 0.901 59.047 58.200 -0.090 0.000 0.957 171 S CB -0.618 62.578 63.200 -0.008 0.000 0.773 171 S HN 0.915 nan 8.310 nan 0.000 0.507 172 D N 0.408 120.755 120.400 -0.088 0.000 2.395 172 D HA 0.249 4.888 4.640 -0.000 0.000 0.226 172 D C 1.136 177.389 176.300 -0.079 0.000 1.146 172 D CA 0.309 54.272 54.000 -0.062 0.000 0.830 172 D CB -0.571 40.227 40.800 -0.003 0.000 0.958 172 D HN 0.567 nan 8.370 nan 0.000 0.501 173 G N 0.697 109.349 108.800 -0.246 0.000 2.160 173 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.244 173 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.244 173 G C -0.096 174.921 174.900 0.196 0.000 1.022 173 G CA -0.126 44.837 45.100 -0.229 0.000 0.741 173 G HN 0.329 nan 8.290 nan 0.000 0.508 174 K N -0.239 120.242 120.400 0.134 0.000 2.156 174 K HA 0.663 4.983 4.320 -0.000 0.000 0.250 174 K C 0.361 177.155 176.600 0.323 0.000 0.955 174 K CA -1.165 55.272 56.287 0.250 0.000 0.855 174 K CB 1.739 34.302 32.500 0.104 0.000 1.101 174 K HN 0.196 nan 8.250 nan 0.000 0.434 175 I N 2.417 123.111 120.570 0.207 0.000 2.301 175 I HA 0.161 4.331 4.170 -0.000 0.000 0.292 175 I C 0.267 176.335 176.117 -0.081 0.000 1.046 175 I CA -0.602 60.755 61.300 0.095 0.000 1.282 175 I CB 0.559 38.533 38.000 -0.043 0.000 1.409 175 I HN 0.222 nan 8.210 nan 0.000 0.484 176 R N 6.891 127.292 120.500 -0.165 0.000 2.275 176 R HA 0.475 4.815 4.340 -0.000 0.000 0.326 176 R C -1.554 174.407 176.300 -0.564 0.000 0.973 176 R CA -0.625 55.199 56.100 -0.460 0.000 0.854 176 R CB 0.723 30.630 30.300 -0.654 0.000 1.156 176 R HN 0.507 nan 8.270 nan 0.000 0.487 177 L N 5.211 126.076 121.223 -0.597 0.000 2.334 177 L HA 0.611 4.951 4.340 -0.000 0.000 0.277 177 L C -1.445 175.030 176.870 -0.659 0.000 1.075 177 L CA -0.002 54.537 54.840 -0.501 0.000 0.804 177 L CB 0.596 42.402 42.059 -0.421 0.000 1.174 177 L HN 0.594 nan 8.230 nan 0.000 0.438 178 F N 5.574 125.516 119.950 -0.014 0.000 2.520 178 F HA 0.615 5.142 4.527 -0.001 0.000 0.322 178 F C -0.440 175.415 175.800 0.093 0.000 1.103 178 F CA -0.445 57.580 58.000 0.042 0.000 0.926 178 F CB 1.409 40.412 39.000 0.005 0.000 1.154 178 F HN 0.554 nan 8.300 nan 0.000 0.453 179 Y N -1.291 119.089 120.300 0.133 0.000 2.744 179 Y HA 0.746 5.296 4.550 -0.000 0.000 0.330 179 Y C -1.468 174.498 175.900 0.111 0.000 1.263 179 Y CA -1.322 56.826 58.100 0.079 0.000 1.065 179 Y CB 1.228 39.784 38.460 0.160 0.000 1.306 179 Y HN 0.351 nan 8.280 nan 0.000 0.459 180 T N 2.488 117.054 114.554 0.019 0.000 2.756 180 T HA 0.192 4.542 4.350 -0.000 0.000 0.290 180 T C -1.269 173.381 174.700 -0.083 0.000 0.985 180 T CA -0.421 61.641 62.100 -0.063 0.000 0.955 180 T CB 0.533 69.523 68.868 0.204 0.000 0.930 180 T HN 0.619 nan 8.240 nan 0.000 0.451 181 D N 2.946 123.157 120.400 -0.314 0.000 2.336 181 D HA 0.105 4.745 4.640 -0.000 0.000 0.249 181 D C -0.863 175.357 176.300 -0.134 0.000 1.213 181 D CA -0.595 53.306 54.000 -0.165 0.000 0.870 181 D CB 0.091 40.733 40.800 -0.264 0.000 1.076 181 D HN 0.313 nan 8.370 nan 0.000 0.483 182 F N 3.347 123.087 119.950 -0.350 0.000 2.415 182 F HA 0.342 4.869 4.527 0.000 0.000 0.348 182 F C -0.191 175.418 175.800 -0.317 0.000 1.119 182 F CA -0.773 56.906 58.000 -0.536 0.000 1.069 182 F CB 1.508 39.777 39.000 -1.218 0.000 1.124 182 F HN 0.192 nan 8.300 nan 0.000 0.472 183 S N 4.558 119.740 115.700 -0.862 0.000 2.474 183 S HA 0.375 4.845 4.470 -0.000 0.000 0.320 183 S C 1.077 175.156 174.600 -0.869 0.000 1.067 183 S CA -0.050 57.768 58.200 -0.637 0.000 1.127 183 S CB 0.387 63.364 63.200 -0.371 0.000 0.971 183 S HN 1.011 nan 8.310 nan 0.000 0.472 184 G N 3.437 111.853 108.800 -0.640 0.000 2.422 184 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.218 184 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.218 184 G C 1.376 176.157 174.900 -0.199 0.000 1.140 184 G CA 0.911 45.822 45.100 -0.315 0.000 0.775 184 G HN 0.787 nan 8.290 nan 0.000 0.545 185 K N -0.449 119.830 120.400 -0.201 0.000 2.426 185 K HA 0.317 4.637 4.320 -0.000 0.000 0.193 185 K C 1.257 177.709 176.600 -0.246 0.000 1.028 185 K CA 1.079 57.254 56.287 -0.188 0.000 1.047 185 K CB -0.852 31.577 32.500 -0.118 0.000 0.821 185 K HN 0.830 nan 8.250 nan 0.000 0.513 186 H N -1.372 117.563 119.070 -0.225 0.000 2.412 186 H HA 0.527 5.083 4.556 -0.000 0.000 0.239 186 H C -0.047 175.284 175.328 0.005 0.000 1.388 186 H CA -0.567 55.410 56.048 -0.118 0.000 1.148 186 H CB -1.067 28.652 29.762 -0.072 0.000 1.637 186 H HN 0.454 nan 8.280 nan 0.000 0.542 187 Y N -0.636 119.677 120.300 0.022 0.000 3.825 187 Y HA -0.234 4.315 4.550 -0.001 0.000 0.221 187 Y C 1.837 177.836 175.900 0.165 0.000 1.195 187 Y CA 1.387 59.581 58.100 0.157 0.000 1.699 187 Y CB -1.794 36.717 38.460 0.085 0.000 1.531 187 Y HN 1.377 nan 8.280 nan 0.000 0.640 188 G N 0.145 108.962 108.800 0.028 0.000 2.246 188 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.273 188 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.273 188 G C 0.282 175.071 174.900 -0.184 0.000 1.055 188 G CA 0.237 45.217 45.100 -0.200 0.000 0.851 188 G HN 0.634 nan 8.290 nan 0.000 0.500 189 K N -0.086 120.180 120.400 -0.225 0.000 2.524 189 K HA 0.235 4.554 4.320 -0.000 0.000 0.279 189 K C 0.373 176.879 176.600 -0.157 0.000 0.993 189 K CA 0.591 56.799 56.287 -0.133 0.000 1.030 189 K CB 0.140 32.551 32.500 -0.148 0.000 0.891 189 K HN 0.488 nan 8.250 nan 0.000 0.488 190 Q N 1.981 121.781 119.800 0.000 0.000 2.321 190 Q HA 0.293 4.633 4.340 -0.000 0.000 0.270 190 Q C -1.461 174.499 176.000 -0.066 0.000 1.032 190 Q CA -0.626 55.167 55.803 -0.015 0.000 0.784 190 Q CB 2.584 31.371 28.738 0.082 0.000 1.264 190 Q HN 0.480 nan 8.270 nan 0.000 0.448 191 T N 2.662 117.141 114.554 -0.126 0.000 2.881 191 T HA 0.400 4.750 4.350 -0.000 0.000 0.291 191 T C -0.321 174.267 174.700 -0.188 0.000 0.990 191 T CA -0.704 61.297 62.100 -0.166 0.000 0.976 191 T CB 0.582 69.344 68.868 -0.178 0.000 0.970 191 T HN 0.377 nan 8.240 nan 0.000 0.438 192 L N 3.611 124.738 121.223 -0.160 0.000 2.513 192 L HA 0.346 4.686 4.340 -0.000 0.000 0.272 192 L C 0.456 177.262 176.870 -0.107 0.000 1.187 192 L CA 0.195 54.955 54.840 -0.132 0.000 0.895 192 L CB -0.169 41.812 42.059 -0.130 0.000 1.147 192 L HN 0.629 nan 8.230 nan 0.000 0.483 193 T N 1.152 115.614 114.554 -0.153 0.000 2.909 193 T HA 0.458 4.808 4.350 -0.000 0.000 0.299 193 T C -0.348 174.366 174.700 0.022 0.000 1.073 193 T CA -0.501 61.502 62.100 -0.162 0.000 0.999 193 T CB 2.442 70.991 68.868 -0.530 0.000 1.098 193 T HN 0.615 nan 8.240 nan 0.000 0.477 194 T N 0.611 115.227 114.554 0.103 0.000 2.906 194 T HA 0.845 5.195 4.350 -0.000 0.000 0.295 194 T C -1.697 173.074 174.700 0.119 0.000 1.075 194 T CA -0.374 61.718 62.100 -0.013 0.000 1.005 194 T CB 1.305 70.084 68.868 -0.148 0.000 1.136 194 T HN 1.004 nan 8.240 nan 0.000 0.498 195 A N 2.393 125.177 122.820 -0.060 0.000 2.604 195 A HA 0.685 5.005 4.320 -0.000 0.000 0.295 195 A C -1.179 176.278 177.584 -0.212 0.000 1.067 195 A CA -0.712 51.308 52.037 -0.028 0.000 0.683 195 A CB 1.732 20.728 19.000 -0.006 0.000 1.281 195 A HN 0.792 nan 8.150 nan 0.000 0.407 196 Q N 1.059 120.767 119.800 -0.154 0.000 2.256 196 Q HA 0.584 4.924 4.340 -0.000 0.000 0.254 196 Q C -1.316 174.582 176.000 -0.171 0.000 0.916 196 Q CA -0.471 55.232 55.803 -0.168 0.000 0.932 196 Q CB 1.187 29.871 28.738 -0.089 0.000 1.207 196 Q HN 0.597 nan 8.270 nan 0.000 0.426 197 V N 4.739 124.539 119.914 -0.190 0.000 2.350 197 V HA 0.257 4.376 4.120 -0.000 0.000 0.276 197 V C -0.336 175.674 176.094 -0.141 0.000 1.028 197 V CA -0.964 61.210 62.300 -0.211 0.000 0.860 197 V CB 1.133 32.826 31.823 -0.216 0.000 0.990 197 V HN 0.745 nan 8.190 nan 0.000 0.453 198 N N 3.994 122.618 118.700 -0.127 0.000 2.414 198 N HA 0.461 5.201 4.740 -0.000 0.000 0.256 198 N C -0.744 174.702 175.510 -0.107 0.000 1.029 198 N CA -0.091 52.913 53.050 -0.076 0.000 0.948 198 N CB 1.919 40.374 38.487 -0.053 0.000 1.102 198 N HN 0.438 nan 8.380 nan 0.000 0.496 199 V N 1.511 121.376 119.914 -0.081 0.000 2.525 199 V HA 0.283 4.403 4.120 -0.000 0.000 0.299 199 V C -0.061 176.010 176.094 -0.038 0.000 1.034 199 V CA -0.779 61.445 62.300 -0.127 0.000 0.863 199 V CB 1.831 33.486 31.823 -0.279 0.000 0.999 199 V HN 0.530 nan 8.190 nan 0.000 0.423 200 S N 3.487 119.131 115.700 -0.092 0.000 2.537 200 S HA 0.745 5.215 4.470 -0.000 0.000 0.275 200 S C 0.215 174.735 174.600 -0.134 0.000 1.272 200 S CA -0.316 57.824 58.200 -0.100 0.000 1.050 200 S CB 1.483 64.628 63.200 -0.092 0.000 0.961 200 S HN 1.051 nan 8.310 nan 0.000 0.496 201 A N 2.651 125.377 122.820 -0.157 0.000 2.318 201 A HA 0.771 5.091 4.320 -0.000 0.000 0.324 201 A C 0.176 177.725 177.584 -0.058 0.000 1.170 201 A CA -0.700 51.264 52.037 -0.123 0.000 0.810 201 A CB 0.857 19.759 19.000 -0.163 0.000 1.198 201 A HN 0.837 nan 8.150 nan 0.000 0.484 202 S N 0.818 116.525 115.700 0.012 0.000 2.745 202 S HA 0.519 4.988 4.470 -0.000 0.000 0.306 202 S C -0.130 174.554 174.600 0.139 0.000 1.137 202 S CA -0.501 57.728 58.200 0.048 0.000 0.900 202 S CB 0.988 64.199 63.200 0.018 0.000 1.176 202 S HN 0.445 nan 8.310 nan 0.000 0.520 203 D N 1.153 121.608 120.400 0.091 0.000 2.263 203 D HA -0.021 4.619 4.640 -0.000 0.000 0.208 203 D C 1.902 178.286 176.300 0.140 0.000 0.971 203 D CA 1.808 55.859 54.000 0.084 0.000 0.867 203 D CB -0.201 40.619 40.800 0.034 0.000 0.929 203 D HN 0.597 nan 8.370 nan 0.000 0.492 204 S N -1.491 114.301 115.700 0.153 0.000 2.527 204 S HA 0.141 4.611 4.470 -0.000 0.000 0.227 204 S C 0.915 175.653 174.600 0.230 0.000 1.059 204 S CA -0.056 58.241 58.200 0.161 0.000 0.919 204 S CB 0.449 63.701 63.200 0.087 0.000 0.805 204 S HN 0.155 nan 8.310 nan 0.000 0.500 205 S N 0.323 116.115 115.700 0.154 0.000 2.618 205 S HA 0.758 5.228 4.470 -0.000 0.000 0.277 205 S C -1.258 173.138 174.600 -0.342 0.000 1.138 205 S CA -1.023 57.202 58.200 0.042 0.000 0.844 205 S CB 1.191 64.425 63.200 0.056 0.000 1.127 205 S HN 0.304 nan 8.310 nan 0.000 0.474 206 L N 1.700 122.427 121.223 -0.827 0.000 2.334 206 L HA 0.614 4.954 4.340 -0.000 0.000 0.276 206 L C -0.462 176.095 176.870 -0.522 0.000 1.014 206 L CA -0.783 53.532 54.840 -0.874 0.000 0.815 206 L CB 1.596 42.794 42.059 -1.435 0.000 1.268 206 L HN 0.706 nan 8.230 nan 0.000 0.428 207 N N 3.561 122.057 118.700 -0.340 0.000 2.410 207 N HA 0.440 5.180 4.740 -0.000 0.000 0.287 207 N C -0.941 174.441 175.510 -0.214 0.000 1.044 207 N CA -0.486 52.430 53.050 -0.223 0.000 0.881 207 N CB 2.802 41.202 38.487 -0.146 0.000 1.405 207 N HN 0.437 nan 8.380 nan 0.000 0.490 208 I N 2.290 122.731 120.570 -0.214 0.000 2.436 208 I HA 0.025 4.194 4.170 -0.000 0.000 0.289 208 I C 1.155 177.179 176.117 -0.155 0.000 1.083 208 I CA 0.076 61.253 61.300 -0.206 0.000 1.372 208 I CB 0.199 38.054 38.000 -0.241 0.000 1.408 208 I HN 0.451 nan 8.210 nan 0.000 0.516 209 N N 3.828 122.450 118.700 -0.131 0.000 2.415 209 N HA 0.235 4.974 4.740 -0.000 0.000 0.176 209 N C 0.593 176.050 175.510 -0.088 0.000 1.042 209 N CA 0.236 53.229 53.050 -0.094 0.000 0.902 209 N CB 0.424 38.867 38.487 -0.072 0.000 0.986 209 N HN 0.824 nan 8.380 nan 0.000 0.447 210 G N -0.476 108.255 108.800 -0.115 0.000 2.356 210 G HA2 0.267 4.227 3.960 -0.000 0.000 0.288 210 G HA3 0.267 4.227 3.960 -0.000 0.000 0.288 210 G C -1.774 173.045 174.900 -0.135 0.000 1.302 210 G CA -0.434 44.604 45.100 -0.103 0.000 0.887 210 G HN 0.234 nan 8.290 nan 0.000 0.521 211 V N -2.404 117.450 119.914 -0.101 0.000 3.074 211 V HA 1.036 5.156 4.120 -0.000 0.000 0.314 211 V C -0.380 175.710 176.094 -0.007 0.000 1.117 211 V CA 0.091 62.324 62.300 -0.111 0.000 1.014 211 V CB 1.646 33.350 31.823 -0.198 0.000 1.057 211 V HN 1.598 nan 8.190 nan 0.000 0.438 212 E N -0.194 120.010 120.200 0.007 0.000 2.454 212 E HA 0.433 4.783 4.350 -0.000 0.000 0.279 212 E C -0.950 175.703 176.600 0.088 0.000 1.029 212 E CA -0.504 55.935 56.400 0.065 0.000 0.831 212 E CB 1.445 31.169 29.700 0.042 0.000 1.405 212 E HN 0.782 nan 8.360 nan 0.000 0.463 213 D N -0.374 120.091 120.400 0.107 0.000 2.686 213 D HA -0.237 4.403 4.640 -0.000 0.000 0.235 213 D C -1.564 174.840 176.300 0.174 0.000 1.160 213 D CA 0.741 54.810 54.000 0.114 0.000 0.645 213 D CB -1.086 39.764 40.800 0.084 0.000 1.039 213 D HN 0.429 nan 8.370 nan 0.000 0.423 214 Y N 1.744 122.071 120.300 0.046 0.000 2.454 214 Y HA 0.429 4.979 4.550 0.000 0.000 0.345 214 Y C -0.053 175.862 175.900 0.026 0.000 0.970 214 Y CA -0.942 57.196 58.100 0.063 0.000 1.204 214 Y CB 0.134 38.655 38.460 0.101 0.000 1.122 214 Y HN 0.182 nan 8.280 nan 0.000 0.514 215 K N 2.862 123.344 120.400 0.136 0.000 2.557 215 K HA 0.479 4.799 4.320 -0.000 0.000 0.261 215 K C -1.214 175.372 176.600 -0.022 0.000 0.932 215 K CA -0.780 55.497 56.287 -0.018 0.000 0.829 215 K CB 0.998 33.519 32.500 0.035 0.000 1.358 215 K HN 0.358 nan 8.250 nan 0.000 0.430 216 S N 2.355 118.001 115.700 -0.090 0.000 2.549 216 S HA 0.120 4.590 4.470 -0.000 0.000 0.286 216 S C 1.006 175.610 174.600 0.006 0.000 1.314 216 S CA -0.244 57.912 58.200 -0.073 0.000 1.062 216 S CB 0.088 63.227 63.200 -0.102 0.000 0.865 216 S HN 0.566 nan 8.310 nan 0.000 0.498 217 I N 0.570 121.164 120.570 0.040 0.000 3.718 217 I HA 0.351 4.521 4.170 -0.000 0.000 0.297 217 I C -0.309 175.916 176.117 0.180 0.000 1.220 217 I CA 0.466 61.830 61.300 0.106 0.000 1.381 217 I CB 0.426 38.509 38.000 0.139 0.000 1.238 217 I HN 0.469 nan 8.210 nan 0.000 0.448 218 F N 2.367 122.257 119.950 -0.101 0.000 2.639 218 F HA 0.232 4.759 4.527 -0.001 0.000 0.326 218 F C -1.175 174.543 175.800 -0.138 0.000 1.150 218 F CA -1.483 56.441 58.000 -0.127 0.000 1.057 218 F CB 1.214 40.084 39.000 -0.217 0.000 1.300 218 F HN 0.043 nan 8.300 nan 0.000 0.486 219 D N 3.126 123.148 120.400 -0.630 0.000 2.571 219 D HA 0.462 5.101 4.640 -0.000 0.000 0.239 219 D C 0.564 176.479 176.300 -0.643 0.000 1.267 219 D CA 0.427 54.123 54.000 -0.506 0.000 0.823 219 D CB 0.342 40.990 40.800 -0.253 0.000 1.056 219 D HN 1.028 nan 8.370 nan 0.000 0.494 220 G N 1.551 109.510 108.800 -1.401 0.000 2.699 220 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.686 220 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.686 220 G C -0.207 174.467 174.900 -0.377 0.000 1.301 220 G CA -0.038 44.590 45.100 -0.787 0.000 0.816 220 G HN 0.277 nan 8.290 nan 0.000 0.595 221 D N -0.946 119.482 120.400 0.047 0.000 2.520 221 D HA 0.416 5.056 4.640 -0.000 0.000 0.223 221 D C 1.760 178.092 176.300 0.054 0.000 1.186 221 D CA 1.341 55.409 54.000 0.113 0.000 0.821 221 D CB 0.018 40.983 40.800 0.276 0.000 1.072 221 D HN 2.217 nan 8.370 nan 0.000 0.518 222 G N 1.413 110.233 108.800 0.033 0.000 2.396 222 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.242 222 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.242 222 G C 1.285 176.125 174.900 -0.101 0.000 1.069 222 G CA 0.690 45.766 45.100 -0.040 0.000 0.633 222 G HN 0.448 nan 8.290 nan 0.000 0.517 223 K N -0.560 119.804 120.400 -0.060 0.000 2.202 223 K HA 0.235 4.554 4.320 -0.000 0.000 0.201 223 K C 2.436 178.957 176.600 -0.132 0.000 1.051 223 K CA 1.422 57.651 56.287 -0.096 0.000 0.977 223 K CB 0.088 32.558 32.500 -0.050 0.000 0.792 223 K HN 0.383 nan 8.250 nan 0.000 0.469 224 T N -0.794 113.676 114.554 -0.141 0.000 3.038 224 T HA 0.128 4.478 4.350 -0.000 0.000 0.244 224 T C -0.450 173.853 174.700 -0.661 0.000 1.016 224 T CA 0.514 62.372 62.100 -0.404 0.000 1.098 224 T CB 0.142 68.764 68.868 -0.411 0.000 0.954 224 T HN -0.060 nan 8.240 nan 0.000 0.469 225 Y N 1.219 121.626 120.300 0.178 0.000 2.421 225 Y HA 0.487 5.036 4.550 -0.001 0.000 0.339 225 Y C 0.032 176.023 175.900 0.151 0.000 0.996 225 Y CA -1.759 56.468 58.100 0.211 0.000 1.046 225 Y CB 1.222 39.912 38.460 0.383 0.000 1.226 225 Y HN -0.054 nan 8.280 nan 0.000 0.445 226 Q N 2.943 122.935 119.800 0.321 0.000 2.315 226 Q HA 0.040 4.380 4.340 -0.000 0.000 0.289 226 Q C -0.486 175.705 176.000 0.319 0.000 1.044 226 Q CA 0.130 56.117 55.803 0.306 0.000 0.920 226 Q CB 0.550 29.544 28.738 0.427 0.000 1.214 226 Q HN 0.868 nan 8.270 nan 0.000 0.392 227 N N 0.838 119.636 118.700 0.164 0.000 2.563 227 N HA 0.103 4.842 4.740 -0.000 0.000 0.288 227 N C 0.130 175.504 175.510 -0.228 0.000 1.246 227 N CA -0.689 52.385 53.050 0.040 0.000 0.946 227 N CB 0.536 38.993 38.487 -0.049 0.000 1.213 227 N HN 0.313 nan 8.380 nan 0.000 0.578 228 V N -0.471 119.243 119.914 -0.332 0.000 2.515 228 V HA -0.177 3.942 4.120 -0.000 0.000 0.250 228 V C 2.235 178.230 176.094 -0.165 0.000 1.058 228 V CA 1.929 63.977 62.300 -0.420 0.000 1.064 228 V CB -0.783 30.904 31.823 -0.227 0.000 0.675 228 V HN 0.783 nan 8.190 nan 0.000 0.461 229 Q N 0.205 119.937 119.800 -0.114 0.000 2.096 229 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 229 Q C 2.142 178.104 176.000 -0.064 0.000 0.982 229 Q CA 2.208 57.958 55.803 -0.088 0.000 0.850 229 Q CB -0.436 28.261 28.738 -0.070 0.000 0.901 229 Q HN 0.748 nan 8.270 nan 0.000 0.422 230 Q N -1.319 118.468 119.800 -0.022 0.000 2.170 230 Q HA -0.139 4.201 4.340 -0.000 0.000 0.203 230 Q C 1.717 177.781 176.000 0.108 0.000 0.976 230 Q CA 1.287 57.126 55.803 0.061 0.000 0.858 230 Q CB -0.232 28.583 28.738 0.129 0.000 0.907 230 Q HN 0.420 nan 8.270 nan 0.000 0.433 231 F N 0.945 120.820 119.950 -0.126 0.000 2.146 231 F HA -0.146 4.381 4.527 -0.001 0.000 0.298 231 F C 1.744 177.440 175.800 -0.174 0.000 1.096 231 F CA 1.137 59.052 58.000 -0.143 0.000 1.275 231 F CB -0.156 38.686 39.000 -0.262 0.000 1.008 231 F HN -0.045 nan 8.300 nan 0.000 0.480 232 I N 0.181 120.580 120.570 -0.286 0.000 2.286 232 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 232 I C 1.932 177.856 176.117 -0.323 0.000 1.115 232 I CA 1.295 62.321 61.300 -0.456 0.000 1.392 232 I CB -0.623 37.126 38.000 -0.419 0.000 1.065 232 I HN 0.051 nan 8.210 nan 0.000 0.418 233 D N 0.884 121.175 120.400 -0.181 0.000 2.182 233 D HA -0.177 4.463 4.640 -0.000 0.000 0.201 233 D C 2.032 178.265 176.300 -0.112 0.000 0.986 233 D CA 1.106 55.038 54.000 -0.113 0.000 0.847 233 D CB -0.197 40.580 40.800 -0.038 0.000 0.942 233 D HN 0.383 nan 8.370 nan 0.000 0.467 234 E N -0.483 119.637 120.200 -0.133 0.000 2.358 234 E HA 0.051 4.401 4.350 -0.000 0.000 0.195 234 E C 1.435 177.935 176.600 -0.166 0.000 1.010 234 E CA 0.829 57.161 56.400 -0.113 0.000 0.856 234 E CB 0.362 30.014 29.700 -0.079 0.000 0.795 234 E HN 0.366 nan 8.360 nan 0.000 0.504 235 G N 2.067 110.707 108.800 -0.267 0.000 2.143 235 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.175 235 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.175 235 G C 0.377 175.047 174.900 -0.383 0.000 1.004 235 G CA 0.933 45.879 45.100 -0.256 0.000 0.671 235 G HN 0.421 nan 8.290 nan 0.000 0.512 236 N N -1.760 116.482 118.700 -0.764 0.000 1.156 236 N HA -0.456 4.284 4.740 -0.000 0.000 0.125 236 N C 1.072 176.132 175.510 -0.750 0.000 0.726 236 N CA 2.299 54.494 53.050 -1.425 0.000 0.887 236 N CB -1.043 36.862 38.487 -0.969 0.000 1.163 236 N HN 0.534 nan 8.380 nan 0.000 0.564 237 Y N -0.493 119.752 120.300 -0.092 0.000 2.181 237 Y HA -0.078 4.472 4.550 -0.000 0.000 0.288 237 Y C 2.902 178.869 175.900 0.112 0.000 1.146 237 Y CA 1.832 60.059 58.100 0.212 0.000 1.164 237 Y CB -0.595 38.026 38.460 0.269 0.000 0.982 237 Y HN 0.642 nan 8.280 nan 0.000 0.515 238 S N -0.901 114.913 115.700 0.190 0.000 2.555 238 S HA -0.111 4.358 4.470 -0.000 0.000 0.230 238 S C 1.915 176.554 174.600 0.065 0.000 0.978 238 S CA 0.590 58.862 58.200 0.120 0.000 0.934 238 S CB -0.768 62.486 63.200 0.091 0.000 0.766 238 S HN 0.469 nan 8.310 nan 0.000 0.533 239 S N 0.841 116.554 115.700 0.022 0.000 2.453 239 S HA 0.310 4.780 4.470 -0.000 0.000 0.231 239 S C 1.851 176.489 174.600 0.063 0.000 1.005 239 S CA 0.833 59.039 58.200 0.011 0.000 0.949 239 S CB -0.921 62.248 63.200 -0.052 0.000 0.774 239 S HN 1.454 nan 8.310 nan 0.000 0.510 240 G N 0.725 109.595 108.800 0.117 0.000 2.195 240 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.246 240 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.246 240 G C -0.142 174.859 174.900 0.168 0.000 0.984 240 G CA 0.189 45.372 45.100 0.138 0.000 0.633 240 G HN 0.674 nan 8.290 nan 0.000 0.525 241 D N 0.408 120.927 120.400 0.200 0.000 2.357 241 D HA 0.463 5.103 4.640 -0.000 0.000 0.242 241 D C 0.154 176.673 176.300 0.364 0.000 1.153 241 D CA -0.033 54.123 54.000 0.260 0.000 0.918 241 D CB 0.564 41.546 40.800 0.302 0.000 1.181 241 D HN 0.200 nan 8.370 nan 0.000 0.435 242 N N 1.149 119.974 118.700 0.208 0.000 2.577 242 N HA 0.087 4.827 4.740 -0.000 0.000 0.275 242 N C -1.821 173.658 175.510 -0.051 0.000 1.091 242 N CA -0.505 52.596 53.050 0.084 0.000 0.843 242 N CB 0.286 38.843 38.487 0.117 0.000 1.295 242 N HN 0.419 nan 8.380 nan 0.000 0.530 243 H N 1.653 120.423 119.070 -0.499 0.000 2.580 243 H HA 0.538 5.094 4.556 -0.000 0.000 0.322 243 H C -0.401 174.825 175.328 -0.170 0.000 1.082 243 H CA 0.133 55.928 56.048 -0.421 0.000 1.383 243 H CB 0.665 29.917 29.762 -0.849 0.000 1.450 243 H HN 0.483 nan 8.280 nan 0.000 0.505 244 T N 3.467 117.645 114.554 -0.627 0.000 2.912 244 T HA 0.485 4.835 4.350 -0.000 0.000 0.299 244 T C -1.288 173.179 174.700 -0.390 0.000 1.052 244 T CA -1.044 60.862 62.100 -0.324 0.000 0.996 244 T CB 1.429 70.267 68.868 -0.050 0.000 1.070 244 T HN 0.457 nan 8.240 nan 0.000 0.465 245 L N 3.066 124.196 121.223 -0.155 0.000 2.491 245 L HA 0.538 4.878 4.340 -0.000 0.000 0.260 245 L C -0.414 176.477 176.870 0.035 0.000 1.200 245 L CA -0.143 54.667 54.840 -0.050 0.000 0.882 245 L CB 0.394 42.384 42.059 -0.115 0.000 1.058 245 L HN 1.132 nan 8.230 nan 0.000 0.487 246 R N 2.709 123.283 120.500 0.124 0.000 3.014 246 R HA 0.892 5.232 4.340 -0.000 0.000 0.262 246 R C -0.057 176.349 176.300 0.176 0.000 1.066 246 R CA -0.649 55.546 56.100 0.160 0.000 0.939 246 R CB 0.480 30.942 30.300 0.270 0.000 1.372 246 R HN 1.010 nan 8.270 nan 0.000 0.431 247 A N 0.063 122.973 122.820 0.149 0.000 2.560 247 A HA -0.082 4.238 4.320 -0.000 0.000 0.299 247 A C -2.073 175.593 177.584 0.138 0.000 1.484 247 A CA 0.524 52.624 52.037 0.106 0.000 0.749 247 A CB -1.816 17.261 19.000 0.127 0.000 1.072 247 A HN 0.560 nan 8.150 nan 0.000 0.426 248 P HA 0.249 nan 4.420 nan 0.000 0.271 248 P C -0.381 176.993 177.300 0.123 0.000 1.233 248 P CA 0.680 63.859 63.100 0.132 0.000 0.764 248 P CB 0.451 32.188 31.700 0.063 0.000 0.825 249 H N 2.950 122.073 119.070 0.089 0.000 2.539 249 H HA 0.354 4.909 4.556 -0.000 0.000 0.332 249 H C -1.265 174.131 175.328 0.113 0.000 1.031 249 H CA -0.816 55.310 56.048 0.131 0.000 1.206 249 H CB 0.493 30.379 29.762 0.205 0.000 1.446 249 H HN 0.294 nan 8.280 nan 0.000 0.496 250 Y N 5.159 125.213 120.300 -0.409 0.000 2.319 250 Y HA 0.471 5.020 4.550 -0.001 0.000 0.328 250 Y C -1.053 174.797 175.900 -0.083 0.000 1.133 250 Y CA -0.021 57.922 58.100 -0.263 0.000 1.265 250 Y CB 0.748 39.092 38.460 -0.194 0.000 1.218 250 Y HN 0.534 nan 8.280 nan 0.000 0.508 251 V N 5.763 125.464 119.914 -0.355 0.000 3.147 251 V HA 0.403 4.523 4.120 -0.000 0.000 0.299 251 V C -1.488 174.512 176.094 -0.157 0.000 1.302 251 V CA -0.642 61.636 62.300 -0.037 0.000 1.015 251 V CB 2.403 34.407 31.823 0.302 0.000 1.086 251 V HN 0.915 nan 8.190 nan 0.000 0.437 252 E N 2.373 122.629 120.200 0.093 0.000 2.263 252 E HA 0.652 5.001 4.350 -0.000 0.000 0.264 252 E C -1.799 175.011 176.600 0.350 0.000 0.923 252 E CA -0.739 55.774 56.400 0.188 0.000 0.802 252 E CB 2.405 32.211 29.700 0.176 0.000 1.228 252 E HN 0.680 nan 8.360 nan 0.000 0.417 253 D N 0.658 121.283 120.400 0.375 0.000 2.891 253 D HA 0.128 4.768 4.640 -0.000 0.000 0.224 253 D C -1.244 175.240 176.300 0.306 0.000 1.321 253 D CA -0.431 53.780 54.000 0.353 0.000 0.929 253 D CB 0.567 41.505 40.800 0.230 0.000 1.551 253 D HN 0.440 nan 8.370 nan 0.000 0.574 254 K N 2.563 123.118 120.400 0.257 0.000 3.071 254 K HA -0.187 4.133 4.320 -0.000 0.000 0.265 254 K C 0.866 177.620 176.600 0.258 0.000 1.060 254 K CA 0.819 57.244 56.287 0.230 0.000 0.767 254 K CB -1.785 30.836 32.500 0.202 0.000 1.241 254 K HN 1.009 nan 8.250 nan 0.000 0.486 255 G N -0.059 108.861 108.800 0.201 0.000 2.179 255 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 255 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 255 G C 0.081 174.993 174.900 0.019 0.000 0.977 255 G CA 0.708 45.871 45.100 0.106 0.000 0.641 255 G HN 0.646 nan 8.290 nan 0.000 0.533 256 H N 0.877 119.946 119.070 -0.002 0.000 2.582 256 H HA 0.403 4.958 4.556 -0.001 0.000 0.345 256 H C 0.231 175.364 175.328 -0.324 0.000 1.104 256 H CA 0.207 56.149 56.048 -0.177 0.000 1.390 256 H CB 0.842 30.500 29.762 -0.174 0.000 1.461 256 H HN 0.226 nan 8.280 nan 0.000 0.551 257 K N 3.008 123.154 120.400 -0.423 0.000 2.182 257 K HA 0.381 4.701 4.320 -0.000 0.000 0.262 257 K C -1.234 174.967 176.600 -0.665 0.000 0.957 257 K CA -0.476 55.573 56.287 -0.396 0.000 0.842 257 K CB 1.424 33.869 32.500 -0.093 0.000 1.099 257 K HN 0.443 nan 8.250 nan 0.000 0.438 258 Y N 1.088 121.231 120.300 -0.262 0.000 2.562 258 Y HA 0.423 4.973 4.550 -0.000 0.000 0.345 258 Y C -0.526 175.246 175.900 -0.213 0.000 1.045 258 Y CA -1.130 56.869 58.100 -0.169 0.000 1.028 258 Y CB 1.603 39.987 38.460 -0.127 0.000 1.297 258 Y HN 0.198 nan 8.280 nan 0.000 0.463 259 L N 2.989 124.258 121.223 0.076 0.000 2.322 259 L HA 0.734 5.073 4.340 -0.000 0.000 0.281 259 L C -0.986 176.020 176.870 0.227 0.000 1.014 259 L CA -1.128 53.764 54.840 0.086 0.000 0.815 259 L CB 1.625 43.698 42.059 0.023 0.000 1.247 259 L HN 0.331 nan 8.230 nan 0.000 0.421 260 V N 3.642 123.667 119.914 0.185 0.000 2.459 260 V HA 0.583 4.703 4.120 -0.000 0.000 0.295 260 V C -0.494 175.673 176.094 0.122 0.000 1.029 260 V CA -0.473 61.834 62.300 0.012 0.000 0.874 260 V CB 1.443 33.235 31.823 -0.053 0.000 0.985 260 V HN 0.605 nan 8.190 nan 0.000 0.438 261 F N 0.596 120.519 119.950 -0.044 0.000 2.662 261 F HA 0.657 5.184 4.527 -0.000 0.000 0.312 261 F C -0.382 175.394 175.800 -0.040 0.000 1.113 261 F CA -1.312 56.671 58.000 -0.028 0.000 0.951 261 F CB 1.481 40.453 39.000 -0.047 0.000 1.344 261 F HN 0.507 nan 8.300 nan 0.000 0.462 262 E N 1.445 121.759 120.200 0.190 0.000 2.344 262 E HA 0.568 4.917 4.350 -0.000 0.000 0.270 262 E C -0.736 175.983 176.600 0.199 0.000 1.021 262 E CA -0.106 56.366 56.400 0.119 0.000 0.887 262 E CB 0.879 30.651 29.700 0.122 0.000 0.997 262 E HN 0.991 nan 8.360 nan 0.000 0.429 263 A N 4.275 127.164 122.820 0.114 0.000 2.593 263 A HA 0.577 4.897 4.320 -0.000 0.000 0.304 263 A C -1.353 176.307 177.584 0.126 0.000 1.233 263 A CA -0.937 51.199 52.037 0.165 0.000 0.661 263 A CB 1.364 20.539 19.000 0.292 0.000 1.338 263 A HN 0.736 nan 8.150 nan 0.000 0.495 264 N N -0.657 118.155 118.700 0.187 0.000 2.321 264 N HA 0.614 5.354 4.740 -0.000 0.000 0.290 264 N C -0.479 175.183 175.510 0.254 0.000 1.212 264 N CA -0.099 53.053 53.050 0.170 0.000 0.767 264 N CB 1.823 40.392 38.487 0.136 0.000 1.494 264 N HN 0.832 nan 8.380 nan 0.000 0.479 265 T N -1.675 112.985 114.554 0.176 0.000 2.802 265 T HA 0.513 4.863 4.350 -0.000 0.000 0.305 265 T C 0.812 175.651 174.700 0.233 0.000 1.053 265 T CA -0.610 61.568 62.100 0.129 0.000 1.058 265 T CB 0.652 69.556 68.868 0.060 0.000 0.988 265 T HN 0.437 nan 8.240 nan 0.000 0.539 266 G N -0.252 108.573 108.800 0.041 0.000 2.828 266 G HA2 0.459 4.419 3.960 -0.000 0.000 0.244 266 G HA3 0.459 4.419 3.960 -0.000 0.000 0.244 266 G C 1.103 175.852 174.900 -0.252 0.000 1.365 266 G CA -0.100 44.934 45.100 -0.111 0.000 1.041 266 G HN 0.934 nan 8.290 nan 0.000 0.560 267 T N -2.702 111.602 114.554 -0.416 0.000 3.035 267 T HA 0.063 4.413 4.350 -0.000 0.000 0.268 267 T C 1.335 175.953 174.700 -0.137 0.000 1.109 267 T CA 1.620 63.514 62.100 -0.344 0.000 1.119 267 T CB 0.083 68.765 68.868 -0.311 0.000 0.900 267 T HN 0.504 nan 8.240 nan 0.000 0.503 268 E N 1.119 121.236 120.200 -0.138 0.000 2.526 268 E HA 0.061 4.411 4.350 -0.000 0.000 0.208 268 E C 0.033 176.540 176.600 -0.154 0.000 0.997 268 E CA 0.245 56.597 56.400 -0.081 0.000 0.961 268 E CB 0.441 30.114 29.700 -0.045 0.000 1.030 268 E HN 0.686 nan 8.360 nan 0.000 0.483 269 D N -0.252 119.952 120.400 -0.327 0.000 2.788 269 D HA 0.189 4.828 4.640 -0.000 0.000 0.289 269 D C 0.366 176.103 176.300 -0.939 0.000 1.340 269 D CA -0.592 53.064 54.000 -0.573 0.000 0.831 269 D CB 0.385 41.031 40.800 -0.257 0.000 1.103 269 D HN 0.057 nan 8.370 nan 0.000 0.476 270 G N 0.733 108.887 108.800 -1.076 0.000 2.884 270 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.261 270 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.261 270 G C -0.775 174.153 174.900 0.047 0.000 1.025 270 G CA -0.794 44.041 45.100 -0.442 0.000 1.228 270 G HN 0.291 nan 8.290 nan 0.000 0.558 271 Y N 1.897 122.182 120.300 -0.025 0.000 2.298 271 Y HA 0.492 5.042 4.550 0.000 0.000 0.329 271 Y C 1.391 177.340 175.900 0.082 0.000 1.293 271 Y CA -0.434 57.678 58.100 0.021 0.000 1.388 271 Y CB 0.760 39.236 38.460 0.027 0.000 1.309 271 Y HN 0.858 nan 8.280 nan 0.000 0.544 272 Q N 2.104 121.638 119.800 -0.444 0.000 2.479 272 Q HA 0.458 4.798 4.340 -0.000 0.000 0.267 272 Q C -0.108 175.766 176.000 -0.209 0.000 1.071 272 Q CA 0.389 55.973 55.803 -0.365 0.000 0.935 272 Q CB 0.428 28.866 28.738 -0.499 0.000 1.295 272 Q HN 0.949 nan 8.270 nan 0.000 0.476 273 G N 0.575 109.349 108.800 -0.043 0.000 2.359 273 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.314 273 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.314 273 G C -0.447 174.533 174.900 0.134 0.000 1.364 273 G CA -0.259 44.876 45.100 0.058 0.000 0.978 273 G HN 0.623 nan 8.290 nan 0.000 0.615 274 E N -0.285 120.010 120.200 0.157 0.000 2.110 274 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 274 E C 2.386 179.201 176.600 0.359 0.000 0.988 274 E CA 1.547 58.080 56.400 0.221 0.000 0.804 274 E CB 0.050 29.866 29.700 0.192 0.000 0.745 274 E HN 0.406 nan 8.360 nan 0.000 0.458 275 E N 0.348 120.749 120.200 0.334 0.000 2.204 275 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 275 E C 2.226 179.198 176.600 0.620 0.000 0.990 275 E CA 0.965 57.633 56.400 0.448 0.000 0.821 275 E CB -0.447 29.421 29.700 0.278 0.000 0.750 275 E HN 0.494 nan 8.360 nan 0.000 0.477 276 S N 1.015 117.003 115.700 0.480 0.000 2.399 276 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 276 S C 1.984 176.874 174.600 0.483 0.000 1.022 276 S CA 1.002 59.517 58.200 0.525 0.000 0.983 276 S CB -0.508 62.925 63.200 0.388 0.000 0.803 276 S HN 0.445 nan 8.310 nan 0.000 0.480 277 L N -0.724 120.699 121.223 0.334 0.000 2.456 277 L HA 0.089 4.429 4.340 -0.000 0.000 0.224 277 L C 1.296 178.203 176.870 0.061 0.000 1.148 277 L CA 0.965 55.892 54.840 0.145 0.000 0.825 277 L CB -0.604 41.374 42.059 -0.134 0.000 0.937 277 L HN 0.331 nan 8.230 nan 0.000 0.450 278 F N -1.265 118.879 119.950 0.322 0.000 2.695 278 F HA 0.141 4.667 4.527 -0.000 0.000 0.303 278 F C 1.096 176.658 175.800 -0.397 0.000 1.091 278 F CA -0.448 57.685 58.000 0.222 0.000 1.300 278 F CB -0.112 39.062 39.000 0.290 0.000 1.071 278 F HN 0.002 nan 8.300 nan 0.000 0.578 279 N N 1.625 120.092 118.700 -0.389 0.000 2.406 279 N HA 0.057 4.797 4.740 -0.000 0.000 0.251 279 N C 0.821 176.022 175.510 -0.516 0.000 1.069 279 N CA 0.186 52.647 53.050 -0.983 0.000 0.947 279 N CB 0.740 38.618 38.487 -1.015 0.000 1.111 279 N HN 0.188 nan 8.380 nan 0.000 0.497 280 K N 2.338 122.333 120.400 -0.675 0.000 2.280 280 K HA -0.065 4.255 4.320 -0.000 0.000 0.202 280 K C 1.599 178.114 176.600 -0.143 0.000 1.047 280 K CA 1.099 57.132 56.287 -0.423 0.000 0.942 280 K CB 0.071 32.213 32.500 -0.596 0.000 0.739 280 K HN 0.581 nan 8.250 nan 0.000 0.457 281 A N 0.777 123.377 122.820 -0.368 0.000 2.024 281 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 281 A C 1.354 178.840 177.584 -0.162 0.000 1.164 281 A CA 1.334 53.153 52.037 -0.363 0.000 0.643 281 A CB -0.565 18.053 19.000 -0.637 0.000 0.806 281 A HN 0.276 nan 8.150 nan 0.000 0.451 282 Y N -2.464 117.822 120.300 -0.024 0.000 2.523 282 Y HA 0.098 4.648 4.550 -0.001 0.000 0.279 282 Y C 1.661 177.547 175.900 -0.024 0.000 1.139 282 Y CA -0.215 57.869 58.100 -0.027 0.000 1.296 282 Y CB -0.807 37.628 38.460 -0.041 0.000 1.045 282 Y HN 0.489 nan 8.280 nan 0.000 0.538 283 Y N -0.705 119.745 120.300 0.249 0.000 2.353 283 Y HA 0.371 4.921 4.550 -0.001 0.000 0.294 283 Y C 1.959 178.079 175.900 0.366 0.000 1.135 283 Y CA 0.381 58.715 58.100 0.389 0.000 1.176 283 Y CB -0.264 38.455 38.460 0.432 0.000 1.124 283 Y HN 0.052 nan 8.280 nan 0.000 0.537 284 G N 0.648 109.659 108.800 0.351 0.000 2.752 284 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.234 284 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.234 284 G C 0.327 175.269 174.900 0.070 0.000 1.367 284 G CA 0.392 45.580 45.100 0.146 0.000 0.879 284 G HN 0.450 nan 8.290 nan 0.000 0.563 285 K N -2.303 117.984 120.400 -0.188 0.000 10.062 285 K HA -0.224 4.096 4.320 -0.000 0.000 0.515 285 K C 0.933 177.461 176.600 -0.121 0.000 0.373 285 K CA 3.724 59.783 56.287 -0.380 0.000 1.953 285 K CB -1.865 30.128 32.500 -0.845 0.000 0.729 285 K HN 2.904 nan 8.250 nan 0.000 1.124 286 S N -4.482 111.247 115.700 0.048 0.000 2.627 286 S HA 0.439 4.909 4.470 -0.000 0.000 0.268 286 S C 0.576 175.266 174.600 0.149 0.000 1.130 286 S CA -0.130 58.113 58.200 0.072 0.000 0.819 286 S CB 1.045 64.280 63.200 0.058 0.000 1.100 286 S HN 0.226 nan 8.310 nan 0.000 0.465 287 T N 1.430 116.036 114.554 0.087 0.000 2.867 287 T HA -0.052 4.297 4.350 -0.000 0.000 0.268 287 T C 1.969 176.760 174.700 0.151 0.000 1.057 287 T CA 1.916 64.079 62.100 0.106 0.000 1.136 287 T CB -0.546 68.344 68.868 0.037 0.000 0.874 287 T HN 0.682 nan 8.240 nan 0.000 0.466 288 S N 0.619 116.390 115.700 0.118 0.000 2.359 288 S HA -0.135 4.335 4.470 -0.000 0.000 0.224 288 S C 1.760 176.431 174.600 0.118 0.000 1.035 288 S CA 1.271 59.531 58.200 0.100 0.000 1.018 288 S CB -0.532 62.724 63.200 0.094 0.000 0.876 288 S HN 0.516 nan 8.310 nan 0.000 0.448 289 F N 1.460 121.444 119.950 0.057 0.000 2.134 289 F HA -0.013 4.514 4.527 -0.000 0.000 0.299 289 F C 1.765 177.608 175.800 0.072 0.000 1.097 289 F CA 1.644 59.694 58.000 0.083 0.000 1.264 289 F CB -0.816 38.258 39.000 0.123 0.000 1.001 289 F HN 0.385 nan 8.300 nan 0.000 0.479 290 F N 1.465 121.320 119.950 -0.158 0.000 2.095 290 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 290 F C 2.438 177.942 175.800 -0.493 0.000 1.104 290 F CA 2.015 59.730 58.000 -0.474 0.000 1.232 290 F CB -0.677 38.072 39.000 -0.419 0.000 0.987 290 F HN -0.159 nan 8.300 nan 0.000 0.475 291 R N -0.098 120.125 120.500 -0.462 0.000 2.081 291 R HA -0.209 4.131 4.340 -0.000 0.000 0.235 291 R C 2.405 178.443 176.300 -0.438 0.000 1.131 291 R CA 1.819 57.631 56.100 -0.480 0.000 0.960 291 R CB -0.639 29.588 30.300 -0.121 0.000 0.856 291 R HN 0.514 nan 8.270 nan 0.000 0.436 292 Q N 0.698 120.299 119.800 -0.333 0.000 2.016 292 Q HA -0.223 4.117 4.340 -0.000 0.000 0.200 292 Q C 1.948 177.746 176.000 -0.337 0.000 0.978 292 Q CA 1.823 57.470 55.803 -0.260 0.000 0.833 292 Q CB 0.069 28.714 28.738 -0.154 0.000 0.895 292 Q HN 0.139 nan 8.270 nan 0.000 0.427 293 E N 0.123 120.010 120.200 -0.522 0.000 2.072 293 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 293 E C 1.959 178.404 176.600 -0.259 0.000 0.985 293 E CA 1.711 57.858 56.400 -0.421 0.000 0.801 293 E CB -0.199 29.086 29.700 -0.692 0.000 0.750 293 E HN 0.468 nan 8.360 nan 0.000 0.452 294 S N -0.183 115.229 115.700 -0.479 0.000 2.368 294 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 294 S C 1.909 176.288 174.600 -0.367 0.000 1.030 294 S CA 0.928 58.834 58.200 -0.491 0.000 0.999 294 S CB -0.367 62.084 63.200 -1.248 0.000 0.844 294 S HN 0.205 nan 8.310 nan 0.000 0.459 295 Q N 1.206 120.793 119.800 -0.354 0.000 2.172 295 Q HA 0.087 4.426 4.340 -0.000 0.000 0.200 295 Q C 2.181 178.099 176.000 -0.137 0.000 0.964 295 Q CA 0.953 56.632 55.803 -0.208 0.000 0.855 295 Q CB -0.384 28.251 28.738 -0.171 0.000 0.918 295 Q HN 0.648 nan 8.270 nan 0.000 0.444 296 K N 0.575 120.891 120.400 -0.139 0.000 2.026 296 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 296 K C 2.096 178.654 176.600 -0.071 0.000 1.048 296 K CA 0.772 57.006 56.287 -0.088 0.000 0.929 296 K CB -0.090 32.361 32.500 -0.082 0.000 0.713 296 K HN 0.078 nan 8.250 nan 0.000 0.439 297 L N 1.607 122.781 121.223 -0.083 0.000 2.046 297 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 297 L C 1.983 178.819 176.870 -0.056 0.000 1.077 297 L CA 1.457 56.261 54.840 -0.060 0.000 0.747 297 L CB -0.364 41.663 42.059 -0.054 0.000 0.896 297 L HN 0.175 nan 8.230 nan 0.000 0.432 298 L N -1.017 120.157 121.223 -0.081 0.000 2.201 298 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 298 L C 2.241 179.100 176.870 -0.019 0.000 1.105 298 L CA 0.681 55.490 54.840 -0.051 0.000 0.775 298 L CB -0.480 41.542 42.059 -0.062 0.000 0.913 298 L HN 0.361 nan 8.230 nan 0.000 0.440 299 Q N -0.319 119.465 119.800 -0.027 0.000 2.425 299 Q HA 0.077 4.416 4.340 -0.000 0.000 0.204 299 Q C 1.024 177.020 176.000 -0.008 0.000 0.933 299 Q CA 0.214 56.009 55.803 -0.013 0.000 0.939 299 Q CB 0.401 29.127 28.738 -0.020 0.000 1.044 299 Q HN 0.526 nan 8.270 nan 0.000 0.513 300 S N 0.845 116.538 115.700 -0.011 0.000 2.693 300 S HA 0.131 4.600 4.470 -0.000 0.000 0.276 300 S C 0.694 175.296 174.600 0.004 0.000 1.192 300 S CA -0.380 57.818 58.200 -0.004 0.000 0.994 300 S CB 1.161 64.356 63.200 -0.008 0.000 1.012 300 S HN 0.128 nan 8.310 nan 0.000 0.550 301 D N -0.304 120.101 120.400 0.009 0.000 2.363 301 D HA 0.016 4.656 4.640 -0.000 0.000 0.226 301 D C 0.677 176.987 176.300 0.017 0.000 1.020 301 D CA 0.362 54.371 54.000 0.015 0.000 0.892 301 D CB -0.076 40.734 40.800 0.017 0.000 0.900 301 D HN 0.406 nan 8.370 nan 0.000 0.531 302 K N 0.356 120.763 120.400 0.012 0.000 2.373 302 K HA 0.073 4.392 4.320 -0.000 0.000 0.202 302 K C 1.587 178.191 176.600 0.007 0.000 1.025 302 K CA -0.166 56.128 56.287 0.012 0.000 1.115 302 K CB 0.738 33.244 32.500 0.009 0.000 0.858 302 K HN 0.238 nan 8.250 nan 0.000 0.525 303 K N 1.633 122.038 120.400 0.008 0.000 2.032 303 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 303 K C 2.069 178.681 176.600 0.019 0.000 1.048 303 K CA 1.574 57.866 56.287 0.008 0.000 0.927 303 K CB 0.107 32.615 32.500 0.014 0.000 0.712 303 K HN -0.131 nan 8.250 nan 0.000 0.441 304 R N 0.640 121.155 120.500 0.026 0.000 2.075 304 R HA -0.040 4.300 4.340 -0.000 0.000 0.232 304 R C 2.020 178.337 176.300 0.028 0.000 1.126 304 R CA 2.307 58.426 56.100 0.031 0.000 0.963 304 R CB -0.952 29.368 30.300 0.035 0.000 0.858 304 R HN 0.224 nan 8.270 nan 0.000 0.435 305 T N 0.513 115.083 114.554 0.027 0.000 2.684 305 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 305 T C 1.773 176.480 174.700 0.012 0.000 1.036 305 T CA 1.721 63.838 62.100 0.028 0.000 1.148 305 T CB -0.587 68.300 68.868 0.031 0.000 0.863 305 T HN 0.454 nan 8.240 nan 0.000 0.436 306 A N 1.413 124.234 122.820 0.002 0.000 1.902 306 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 306 A C 2.189 179.765 177.584 -0.013 0.000 1.181 306 A CA 1.775 53.801 52.037 -0.017 0.000 0.623 306 A CB -0.591 18.394 19.000 -0.025 0.000 0.818 306 A HN 0.584 nan 8.150 nan 0.000 0.443 307 E N -0.291 119.915 120.200 0.009 0.000 2.085 307 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 307 E C 1.782 178.372 176.600 -0.017 0.000 0.994 307 E CA 1.241 57.654 56.400 0.022 0.000 0.801 307 E CB -0.263 29.463 29.700 0.045 0.000 0.743 307 E HN 0.635 nan 8.360 nan 0.000 0.453 308 L N 0.443 121.656 121.223 -0.016 0.000 2.395 308 L HA 0.046 4.385 4.340 -0.000 0.000 0.218 308 L C 0.987 177.831 176.870 -0.043 0.000 1.130 308 L CA -0.300 54.521 54.840 -0.032 0.000 0.826 308 L CB -0.055 42.012 42.059 0.014 0.000 0.941 308 L HN -0.025 nan 8.230 nan 0.000 0.451 309 A N 2.166 124.962 122.820 -0.041 0.000 2.395 309 A HA 0.251 4.570 4.320 -0.000 0.000 0.286 309 A C 0.268 177.796 177.584 -0.093 0.000 1.193 309 A CA -0.122 51.886 52.037 -0.048 0.000 0.852 309 A CB -0.382 18.590 19.000 -0.047 0.000 1.118 309 A HN 0.492 nan 8.150 nan 0.000 0.524 310 N N 2.749 121.405 118.700 -0.073 0.000 2.622 310 N HA 0.132 4.872 4.740 -0.000 0.000 0.293 310 N C 0.090 175.584 175.510 -0.027 0.000 1.788 310 N CA 0.204 53.205 53.050 -0.082 0.000 0.860 310 N CB -0.111 38.326 38.487 -0.084 0.000 1.388 310 N HN 0.537 nan 8.380 nan 0.000 0.496 311 G N 0.071 108.853 108.800 -0.029 0.000 2.614 311 G HA2 0.541 4.501 3.960 -0.000 0.000 0.239 311 G HA3 0.541 4.501 3.960 -0.000 0.000 0.239 311 G C -0.528 174.362 174.900 -0.017 0.000 1.240 311 G CA 0.157 45.254 45.100 -0.005 0.000 0.842 311 G HN 0.662 nan 8.290 nan 0.000 0.584 312 A N 0.696 123.516 122.820 0.001 0.000 2.574 312 A HA 0.617 4.936 4.320 -0.000 0.000 0.297 312 A C -0.764 176.776 177.584 -0.073 0.000 1.062 312 A CA -0.685 51.339 52.037 -0.022 0.000 0.686 312 A CB 1.145 20.189 19.000 0.073 0.000 1.285 312 A HN 0.719 nan 8.150 nan 0.000 0.403 313 L N 2.659 123.785 121.223 -0.162 0.000 2.264 313 L HA 0.560 4.900 4.340 -0.000 0.000 0.287 313 L C 0.953 177.597 176.870 -0.376 0.000 1.039 313 L CA -0.458 54.222 54.840 -0.268 0.000 0.829 313 L CB 1.010 42.907 42.059 -0.271 0.000 1.211 313 L HN 0.881 nan 8.230 nan 0.000 0.427 314 G N 3.296 111.651 108.800 -0.742 0.000 2.547 314 G HA2 0.680 4.640 3.960 -0.000 0.000 0.291 314 G HA3 0.680 4.640 3.960 -0.000 0.000 0.291 314 G C -0.882 173.286 174.900 -1.219 0.000 1.211 314 G CA -0.530 43.951 45.100 -1.031 0.000 0.950 314 G HN 0.517 nan 8.290 nan 0.000 0.504 315 M N 0.388 119.616 119.600 -0.619 0.000 2.371 315 M HA 0.577 5.056 4.480 -0.000 0.000 0.287 315 M C -1.515 174.854 176.300 0.115 0.000 1.149 315 M CA -0.833 54.352 55.300 -0.190 0.000 0.929 315 M CB 2.149 34.663 32.600 -0.144 0.000 1.683 315 M HN 0.617 nan 8.290 nan 0.000 0.470 316 I N -0.132 120.566 120.570 0.214 0.000 2.730 316 I HA 0.633 4.803 4.170 -0.000 0.000 0.298 316 I C -1.165 175.037 176.117 0.143 0.000 1.089 316 I CA -0.708 60.645 61.300 0.089 0.000 1.041 316 I CB 2.214 40.127 38.000 -0.145 0.000 1.235 316 I HN 0.780 nan 8.210 nan 0.000 0.423 317 E N 4.729 124.981 120.200 0.086 0.000 2.266 317 E HA 0.586 4.936 4.350 -0.000 0.000 0.277 317 E C -1.440 175.107 176.600 -0.089 0.000 1.018 317 E CA -0.720 55.639 56.400 -0.068 0.000 0.840 317 E CB 1.566 31.210 29.700 -0.093 0.000 1.082 317 E HN 0.598 nan 8.360 nan 0.000 0.395 318 L N 3.057 124.203 121.223 -0.128 0.000 2.334 318 L HA 0.432 4.772 4.340 -0.000 0.000 0.270 318 L C 0.498 177.311 176.870 -0.095 0.000 1.018 318 L CA -1.231 53.584 54.840 -0.042 0.000 0.811 318 L CB 1.380 43.492 42.059 0.089 0.000 1.271 318 L HN 0.561 nan 8.230 nan 0.000 0.443 319 N N 0.269 118.927 118.700 -0.070 0.000 2.327 319 N HA 0.050 4.790 4.740 -0.000 0.000 0.257 319 N C 0.061 175.448 175.510 -0.206 0.000 1.281 319 N CA -0.442 52.541 53.050 -0.111 0.000 0.942 319 N CB 0.647 39.095 38.487 -0.065 0.000 1.199 319 N HN 0.547 nan 8.380 nan 0.000 0.532 320 D N -0.161 120.109 120.400 -0.216 0.000 2.347 320 D HA -0.089 4.551 4.640 -0.000 0.000 0.215 320 D C 0.390 176.449 176.300 -0.402 0.000 0.976 320 D CA 0.825 54.640 54.000 -0.309 0.000 0.884 320 D CB -0.121 40.569 40.800 -0.183 0.000 0.915 320 D HN 0.547 nan 8.370 nan 0.000 0.526 321 D N -1.185 119.078 120.400 -0.229 0.000 2.358 321 D HA -0.098 4.542 4.640 -0.000 0.000 0.224 321 D C 0.011 176.361 176.300 0.084 0.000 1.123 321 D CA -0.607 53.350 54.000 -0.071 0.000 0.833 321 D CB -0.691 40.121 40.800 0.020 0.000 0.946 321 D HN 0.086 nan 8.370 nan 0.000 0.505 322 Y N -0.727 119.641 120.300 0.114 0.000 4.604 322 Y HA -0.317 4.233 4.550 -0.001 0.000 0.230 322 Y C 0.932 176.926 175.900 0.156 0.000 1.066 322 Y CA 0.739 58.952 58.100 0.187 0.000 1.990 322 Y CB -2.867 35.731 38.460 0.229 0.000 1.619 322 Y HN 0.293 nan 8.280 nan 0.000 0.649 323 T N -2.159 112.494 114.554 0.164 0.000 2.788 323 T HA 0.516 4.866 4.350 -0.000 0.000 0.280 323 T C 0.174 174.922 174.700 0.080 0.000 0.984 323 T CA -0.877 61.295 62.100 0.119 0.000 0.972 323 T CB 1.663 70.576 68.868 0.075 0.000 1.039 323 T HN 0.277 nan 8.240 nan 0.000 0.530 324 L N 1.083 122.342 121.223 0.061 0.000 2.418 324 L HA 0.351 4.690 4.340 -0.000 0.000 0.274 324 L C 1.246 178.119 176.870 0.004 0.000 1.135 324 L CA 0.282 55.134 54.840 0.020 0.000 0.870 324 L CB 0.224 42.298 42.059 0.024 0.000 1.154 324 L HN 0.878 nan 8.230 nan 0.000 0.462 325 K N 3.806 124.195 120.400 -0.018 0.000 2.121 325 K HA 0.121 4.441 4.320 -0.000 0.000 0.203 325 K C -0.020 176.576 176.600 -0.007 0.000 1.041 325 K CA 0.426 56.703 56.287 -0.017 0.000 0.969 325 K CB 0.340 32.819 32.500 -0.035 0.000 0.799 325 K HN 0.646 nan 8.250 nan 0.000 0.456 326 K N 0.857 121.247 120.400 -0.016 0.000 2.565 326 K HA 0.198 4.518 4.320 -0.000 0.000 0.251 326 K C -1.593 174.995 176.600 -0.020 0.000 0.956 326 K CA -0.567 55.720 56.287 0.001 0.000 0.809 326 K CB 2.262 34.778 32.500 0.027 0.000 1.267 326 K HN -0.147 nan 8.250 nan 0.000 0.438 327 V N 5.799 125.703 119.914 -0.017 0.000 2.508 327 V HA 0.255 4.375 4.120 -0.000 0.000 0.281 327 V C 0.270 176.410 176.094 0.076 0.000 1.041 327 V CA 0.100 62.401 62.300 0.002 0.000 1.016 327 V CB 0.767 32.633 31.823 0.071 0.000 0.984 327 V HN 0.770 nan 8.190 nan 0.000 0.478 328 M N 4.712 124.387 119.600 0.125 0.000 2.777 328 M HA 0.515 4.994 4.480 -0.000 0.000 0.307 328 M C 0.032 176.397 176.300 0.109 0.000 1.228 328 M CA -0.884 54.471 55.300 0.092 0.000 0.871 328 M CB 1.882 34.523 32.600 0.068 0.000 1.721 328 M HN 0.620 nan 8.290 nan 0.000 0.487 329 K N 0.461 120.877 120.400 0.026 0.000 2.258 329 K HA 0.400 4.720 4.320 -0.000 0.000 0.264 329 K C -2.769 173.835 176.600 0.007 0.000 1.007 329 K CA -1.426 54.849 56.287 -0.019 0.000 0.941 329 K CB -0.273 32.209 32.500 -0.030 0.000 0.966 329 K HN 0.146 nan 8.250 nan 0.000 0.480 330 P HA -0.017 nan 4.420 nan 0.000 0.269 330 P C 0.436 177.667 177.300 -0.114 0.000 1.209 330 P CA -0.141 62.951 63.100 -0.013 0.000 0.776 330 P CB 0.475 32.164 31.700 -0.019 0.000 0.876 331 L N 1.738 122.849 121.223 -0.188 0.000 2.109 331 L HA 0.090 4.429 4.340 -0.000 0.000 0.207 331 L C 1.315 178.026 176.870 -0.266 0.000 1.086 331 L CA 1.286 55.989 54.840 -0.228 0.000 0.760 331 L CB -0.199 41.629 42.059 -0.385 0.000 0.910 331 L HN 0.392 nan 8.230 nan 0.000 0.437 332 I N -1.586 118.799 120.570 -0.308 0.000 2.908 332 I HA 0.594 4.763 4.170 -0.000 0.000 0.300 332 I C -1.574 174.375 176.117 -0.280 0.000 1.385 332 I CA -0.636 60.450 61.300 -0.356 0.000 1.004 332 I CB 2.210 39.911 38.000 -0.498 0.000 1.309 332 I HN -0.146 nan 8.210 nan 0.000 0.449 333 A N 2.474 125.128 122.820 -0.277 0.000 2.527 333 A HA 0.759 5.078 4.320 -0.000 0.000 0.293 333 A C -0.546 176.974 177.584 -0.106 0.000 1.117 333 A CA 0.020 51.964 52.037 -0.155 0.000 0.723 333 A CB 1.676 20.617 19.000 -0.098 0.000 1.313 333 A HN 0.801 nan 8.150 nan 0.000 0.411 334 S N 0.265 115.903 115.700 -0.103 0.000 2.835 334 S HA 0.216 4.686 4.470 -0.000 0.000 0.248 334 S C -0.372 174.126 174.600 -0.170 0.000 1.070 334 S CA -0.552 57.589 58.200 -0.099 0.000 1.090 334 S CB -0.995 62.167 63.200 -0.064 0.000 0.978 334 S HN 0.630 nan 8.310 nan 0.000 0.510 335 N N 3.228 121.731 118.700 -0.328 0.000 2.219 335 N HA 0.182 4.922 4.740 -0.000 0.000 0.263 335 N C 1.217 176.482 175.510 -0.409 0.000 1.269 335 N CA 1.795 54.520 53.050 -0.542 0.000 0.831 335 N CB 0.193 37.835 38.487 -1.408 0.000 1.059 335 N HN 0.655 nan 8.380 nan 0.000 0.475 336 T N -2.403 112.006 114.554 -0.240 0.000 10.665 336 T HA -0.305 4.045 4.350 -0.000 0.000 0.384 336 T C 0.942 175.575 174.700 -0.111 0.000 1.689 336 T CA 1.403 63.415 62.100 -0.147 0.000 2.678 336 T CB -1.605 67.162 68.868 -0.167 0.000 2.663 336 T HN 0.170 nan 8.240 nan 0.000 0.987 337 V N 1.113 120.962 119.914 -0.109 0.000 2.300 337 V HA 0.394 4.514 4.120 -0.000 0.000 0.241 337 V C 1.548 177.628 176.094 -0.024 0.000 1.034 337 V CA 1.814 64.078 62.300 -0.060 0.000 1.021 337 V CB 0.186 31.980 31.823 -0.048 0.000 0.662 337 V HN 1.087 nan 8.190 nan 0.000 0.458 338 T N -2.267 112.272 114.554 -0.025 0.000 2.886 338 T HA 0.227 4.577 4.350 -0.000 0.000 0.330 338 T C -0.598 174.101 174.700 -0.002 0.000 1.488 338 T CA -0.453 61.651 62.100 0.006 0.000 1.054 338 T CB 1.752 70.644 68.868 0.039 0.000 1.348 338 T HN 0.125 nan 8.240 nan 0.000 0.489 339 D N 1.469 121.881 120.400 0.020 0.000 2.349 339 D HA 0.173 4.813 4.640 -0.000 0.000 0.215 339 D C 0.246 176.570 176.300 0.039 0.000 1.016 339 D CA 0.488 54.502 54.000 0.024 0.000 0.870 339 D CB 0.520 41.344 40.800 0.041 0.000 0.917 339 D HN 0.605 nan 8.370 nan 0.000 0.524 340 E N 0.881 121.113 120.200 0.054 0.000 2.580 340 E HA 0.228 4.577 4.350 -0.000 0.000 0.248 340 E C -0.827 175.821 176.600 0.081 0.000 1.018 340 E CA -0.372 56.073 56.400 0.075 0.000 0.775 340 E CB 0.479 30.239 29.700 0.099 0.000 1.378 340 E HN 0.115 nan 8.360 nan 0.000 0.401 341 I N 1.303 121.911 120.570 0.065 0.000 2.390 341 I HA 0.529 4.698 4.170 -0.000 0.000 0.283 341 I C -0.177 175.984 176.117 0.073 0.000 1.016 341 I CA -0.738 60.602 61.300 0.066 0.000 1.151 341 I CB 1.227 39.248 38.000 0.034 0.000 1.293 341 I HN 0.173 nan 8.210 nan 0.000 0.458 342 E N 3.998 124.253 120.200 0.092 0.000 2.254 342 E HA 0.482 4.832 4.350 -0.000 0.000 0.258 342 E C -0.346 176.321 176.600 0.111 0.000 1.033 342 E CA -1.278 55.184 56.400 0.104 0.000 0.893 342 E CB 1.153 30.924 29.700 0.118 0.000 1.204 342 E HN 0.527 nan 8.360 nan 0.000 0.425 343 R N 0.143 120.721 120.500 0.129 0.000 3.264 343 R HA -0.209 4.131 4.340 -0.000 0.000 0.251 343 R C -0.979 175.442 176.300 0.203 0.000 0.971 343 R CA 0.567 56.768 56.100 0.168 0.000 0.658 343 R CB -2.214 28.193 30.300 0.179 0.000 1.095 343 R HN 0.620 nan 8.270 nan 0.000 0.443 344 A N 1.282 124.192 122.820 0.151 0.000 2.561 344 A HA 0.332 4.652 4.320 -0.000 0.000 0.234 344 A C 0.371 178.021 177.584 0.110 0.000 1.055 344 A CA 0.812 52.908 52.037 0.099 0.000 0.756 344 A CB 0.197 19.224 19.000 0.046 0.000 0.986 344 A HN 0.622 nan 8.150 nan 0.000 0.505 345 N N 0.002 118.703 118.700 0.001 0.000 2.371 345 N HA 0.548 5.288 4.740 -0.000 0.000 0.280 345 N C -1.910 173.512 175.510 -0.147 0.000 1.084 345 N CA -0.200 52.726 53.050 -0.207 0.000 0.892 345 N CB 2.038 40.501 38.487 -0.041 0.000 1.653 345 N HN 0.830 nan 8.380 nan 0.000 0.480 346 V N 3.834 123.633 119.914 -0.192 0.000 2.969 346 V HA 0.906 5.026 4.120 -0.000 0.000 0.304 346 V C -1.863 174.449 176.094 0.364 0.000 1.192 346 V CA -0.521 61.791 62.300 0.020 0.000 0.962 346 V CB 1.189 33.017 31.823 0.009 0.000 1.045 346 V HN 0.656 nan 8.190 nan 0.000 0.428 347 F N 2.785 122.953 119.950 0.362 0.000 2.719 347 F HA 0.657 5.184 4.527 -0.000 0.000 0.309 347 F C -1.151 174.677 175.800 0.046 0.000 1.138 347 F CA -1.172 57.004 58.000 0.293 0.000 0.943 347 F CB 1.588 40.712 39.000 0.208 0.000 1.304 347 F HN 0.501 nan 8.300 nan 0.000 0.445 348 K N 2.365 122.626 120.400 -0.233 0.000 2.156 348 K HA 0.701 5.020 4.320 -0.000 0.000 0.271 348 K C -1.396 175.186 176.600 -0.029 0.000 0.995 348 K CA -0.763 55.081 56.287 -0.737 0.000 0.890 348 K CB 1.333 32.956 32.500 -1.462 0.000 1.073 348 K HN 0.942 nan 8.250 nan 0.000 0.454 349 M N 4.964 124.613 119.600 0.082 0.000 2.238 349 M HA 0.237 4.716 4.480 -0.000 0.000 0.278 349 M C -1.220 175.172 176.300 0.153 0.000 1.040 349 M CA -0.274 55.154 55.300 0.214 0.000 0.969 349 M CB 1.233 34.096 32.600 0.438 0.000 1.694 349 M HN 0.744 nan 8.290 nan 0.000 0.472 350 N N 3.630 122.368 118.700 0.063 0.000 2.714 350 N HA -0.192 4.548 4.740 -0.000 0.000 0.252 350 N C 0.619 176.143 175.510 0.024 0.000 1.014 350 N CA 1.838 54.916 53.050 0.046 0.000 0.735 350 N CB -1.289 37.239 38.487 0.069 0.000 0.924 350 N HN 1.245 nan 8.380 nan 0.000 0.540 351 G N -1.914 106.860 108.800 -0.042 0.000 2.175 351 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.244 351 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.244 351 G C -0.043 174.787 174.900 -0.117 0.000 0.982 351 G CA 0.752 45.813 45.100 -0.066 0.000 0.641 351 G HN 0.460 nan 8.290 nan 0.000 0.527 352 K N -0.962 119.333 120.400 -0.176 0.000 2.395 352 K HA 0.577 4.897 4.320 -0.000 0.000 0.247 352 K C -1.146 175.107 176.600 -0.580 0.000 0.973 352 K CA -0.863 55.231 56.287 -0.323 0.000 0.828 352 K CB 1.629 33.907 32.500 -0.371 0.000 1.272 352 K HN 0.098 nan 8.250 nan 0.000 0.439 353 W N 1.062 122.045 121.300 -0.529 0.000 2.433 353 W HA 0.352 5.012 4.660 0.000 0.000 0.315 353 W C -0.527 175.574 176.519 -0.697 0.000 1.087 353 W CA -0.323 56.763 57.345 -0.432 0.000 1.205 353 W CB 0.712 30.031 29.460 -0.235 0.000 1.288 353 W HN 0.362 nan 8.180 nan 0.000 0.504 354 Y N 3.730 123.927 120.300 -0.173 0.000 2.341 354 Y HA 0.543 5.093 4.550 -0.000 0.000 0.338 354 Y C -0.439 175.042 175.900 -0.698 0.000 0.965 354 Y CA -1.218 56.572 58.100 -0.518 0.000 1.108 354 Y CB 1.381 39.421 38.460 -0.700 0.000 1.180 354 Y HN 0.158 nan 8.280 nan 0.000 0.458 355 L N 4.720 125.584 121.223 -0.597 0.000 2.362 355 L HA 0.747 5.087 4.340 -0.000 0.000 0.275 355 L C -1.898 174.573 176.870 -0.665 0.000 0.998 355 L CA -0.693 53.808 54.840 -0.564 0.000 0.820 355 L CB 0.565 42.199 42.059 -0.709 0.000 1.270 355 L HN 0.416 nan 8.230 nan 0.000 0.415 356 F N 2.265 122.177 119.950 -0.063 0.000 2.603 356 F HA 0.824 5.351 4.527 -0.000 0.000 0.317 356 F C 0.236 176.044 175.800 0.014 0.000 1.066 356 F CA -0.592 57.404 58.000 -0.006 0.000 0.941 356 F CB 2.507 41.486 39.000 -0.035 0.000 1.291 356 F HN 0.461 nan 8.300 nan 0.000 0.472 357 T N 0.576 115.288 114.554 0.263 0.000 2.942 357 T HA 0.374 4.724 4.350 -0.000 0.000 0.327 357 T C -1.982 172.813 174.700 0.158 0.000 1.360 357 T CA -0.737 61.466 62.100 0.171 0.000 1.055 357 T CB 1.268 70.201 68.868 0.109 0.000 1.261 357 T HN 0.489 nan 8.240 nan 0.000 0.485 358 D N 1.701 122.168 120.400 0.113 0.000 2.217 358 D HA 0.698 5.338 4.640 -0.000 0.000 0.248 358 D C -0.711 175.636 176.300 0.078 0.000 1.008 358 D CA -0.133 53.905 54.000 0.064 0.000 0.914 358 D CB 1.888 42.658 40.800 -0.049 0.000 1.182 358 D HN 0.431 nan 8.370 nan 0.000 0.451 359 S N 0.273 116.037 115.700 0.106 0.000 2.542 359 S HA 0.343 4.812 4.470 -0.000 0.000 0.276 359 S C -1.248 173.470 174.600 0.197 0.000 1.148 359 S CA -0.775 57.520 58.200 0.158 0.000 0.886 359 S CB 1.016 64.317 63.200 0.168 0.000 1.109 359 S HN 0.272 nan 8.310 nan 0.000 0.458 360 R N 1.761 122.383 120.500 0.203 0.000 2.254 360 R HA 0.358 4.698 4.340 -0.000 0.000 0.318 360 R C 1.617 178.021 176.300 0.172 0.000 1.031 360 R CA 0.053 56.267 56.100 0.190 0.000 0.905 360 R CB 0.708 31.134 30.300 0.210 0.000 1.050 360 R HN 0.809 nan 8.270 nan 0.000 0.456 361 G N 1.156 110.045 108.800 0.148 0.000 2.475 361 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.220 361 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.220 361 G C 1.419 176.392 174.900 0.120 0.000 1.125 361 G CA 1.180 46.381 45.100 0.169 0.000 0.755 361 G HN 0.675 nan 8.290 nan 0.000 0.565 362 S N 0.255 116.017 115.700 0.102 0.000 2.419 362 S HA -0.030 4.440 4.470 -0.000 0.000 0.233 362 S C 1.821 176.472 174.600 0.085 0.000 1.016 362 S CA 1.350 59.602 58.200 0.086 0.000 0.974 362 S CB -0.100 63.148 63.200 0.081 0.000 0.786 362 S HN 0.482 nan 8.310 nan 0.000 0.492 363 K N 0.039 120.497 120.400 0.097 0.000 2.358 363 K HA 0.363 4.683 4.320 -0.000 0.000 0.200 363 K C 0.185 176.831 176.600 0.078 0.000 1.030 363 K CA -0.106 56.234 56.287 0.088 0.000 1.097 363 K CB 0.177 32.736 32.500 0.099 0.000 0.862 363 K HN 0.446 nan 8.250 nan 0.000 0.534 364 M N 0.395 120.045 119.600 0.084 0.000 2.245 364 M HA 0.075 4.555 4.480 -0.000 0.000 0.292 364 M C 0.995 177.323 176.300 0.047 0.000 1.176 364 M CA 0.190 55.529 55.300 0.066 0.000 1.035 364 M CB 1.135 33.787 32.600 0.087 0.000 1.440 364 M HN -0.047 nan 8.290 nan 0.000 0.494 365 T N -2.098 112.472 114.554 0.026 0.000 3.252 365 T HA 0.400 4.750 4.350 -0.000 0.000 0.286 365 T C -0.109 174.597 174.700 0.010 0.000 1.013 365 T CA -0.418 61.691 62.100 0.014 0.000 0.914 365 T CB -0.140 68.725 68.868 -0.006 0.000 1.131 365 T HN 0.294 nan 8.240 nan 0.000 0.529 366 I N 2.743 123.326 120.570 0.023 0.000 2.331 366 I HA 0.369 4.539 4.170 -0.000 0.000 0.292 366 I C -0.168 175.967 176.117 0.031 0.000 0.998 366 I CA -0.997 60.316 61.300 0.021 0.000 1.267 366 I CB 0.877 38.886 38.000 0.016 0.000 1.386 366 I HN 0.176 nan 8.210 nan 0.000 0.476 367 D N 5.129 125.546 120.400 0.028 0.000 2.493 367 D HA 0.249 4.889 4.640 -0.000 0.000 0.240 367 D C 1.290 177.610 176.300 0.032 0.000 1.142 367 D CA 1.260 55.278 54.000 0.030 0.000 0.872 367 D CB 0.935 41.752 40.800 0.028 0.000 1.173 367 D HN 0.915 nan 8.370 nan 0.000 0.467 368 G N 2.244 111.066 108.800 0.037 0.000 2.241 368 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 368 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 368 G C 0.499 175.436 174.900 0.062 0.000 0.998 368 G CA -0.237 44.888 45.100 0.041 0.000 0.621 368 G HN 0.534 nan 8.290 nan 0.000 0.519 369 I N 2.789 123.405 120.570 0.077 0.000 2.342 369 I HA 0.439 4.609 4.170 -0.000 0.000 0.291 369 I C 1.195 177.373 176.117 0.102 0.000 1.010 369 I CA 0.189 61.566 61.300 0.128 0.000 1.308 369 I CB 1.363 39.462 38.000 0.165 0.000 1.400 369 I HN 0.335 nan 8.210 nan 0.000 0.488 370 T N 0.729 115.338 114.554 0.093 0.000 2.937 370 T HA 0.216 4.565 4.350 -0.000 0.000 0.283 370 T C 1.110 175.846 174.700 0.060 0.000 1.012 370 T CA -0.339 61.800 62.100 0.064 0.000 0.997 370 T CB 1.581 70.478 68.868 0.048 0.000 1.136 370 T HN 0.602 nan 8.240 nan 0.000 0.551 371 S N 0.281 116.013 115.700 0.054 0.000 2.474 371 S HA -0.099 4.370 4.470 -0.000 0.000 0.235 371 S C 1.453 176.087 174.600 0.056 0.000 0.997 371 S CA 0.795 59.029 58.200 0.057 0.000 0.949 371 S CB -0.816 62.416 63.200 0.052 0.000 0.766 371 S HN 0.737 nan 8.310 nan 0.000 0.517 372 N N 1.704 120.431 118.700 0.044 0.000 2.354 372 N HA 0.070 4.810 4.740 -0.000 0.000 0.179 372 N C -0.376 175.129 175.510 -0.008 0.000 1.021 372 N CA 0.642 53.719 53.050 0.045 0.000 0.887 372 N CB -0.068 38.442 38.487 0.039 0.000 0.974 372 N HN 0.410 nan 8.380 nan 0.000 0.437 373 D N 0.661 121.022 120.400 -0.065 0.000 2.390 373 D HA 0.171 4.811 4.640 -0.000 0.000 0.249 373 D C -0.047 176.034 176.300 -0.365 0.000 1.144 373 D CA 0.483 54.321 54.000 -0.270 0.000 0.880 373 D CB 1.241 41.882 40.800 -0.265 0.000 1.182 373 D HN 0.108 nan 8.370 nan 0.000 0.451 374 I N 2.200 122.453 120.570 -0.527 0.000 2.582 374 I HA 0.281 4.451 4.170 -0.000 0.000 0.292 374 I C -1.069 174.715 176.117 -0.556 0.000 1.066 374 I CA -0.878 60.207 61.300 -0.359 0.000 1.053 374 I CB 1.569 39.523 38.000 -0.076 0.000 1.241 374 I HN 0.196 nan 8.210 nan 0.000 0.421 375 Y N 4.585 124.870 120.300 -0.026 0.000 2.536 375 Y HA 0.549 5.098 4.550 -0.000 0.000 0.347 375 Y C -0.147 175.717 175.900 -0.059 0.000 1.000 375 Y CA -0.884 57.184 58.100 -0.053 0.000 1.051 375 Y CB 2.191 40.641 38.460 -0.017 0.000 1.259 375 Y HN 0.409 nan 8.280 nan 0.000 0.468 376 M N 4.104 123.766 119.600 0.103 0.000 2.129 376 M HA 0.545 5.025 4.480 -0.000 0.000 0.348 376 M C -1.857 174.523 176.300 0.133 0.000 1.116 376 M CA -0.307 55.055 55.300 0.103 0.000 1.022 376 M CB 0.460 33.078 32.600 0.029 0.000 1.599 376 M HN 0.616 nan 8.290 nan 0.000 0.449 377 L N 3.775 125.085 121.223 0.145 0.000 2.352 377 L HA 0.950 5.290 4.340 -0.000 0.000 0.269 377 L C 0.331 177.243 176.870 0.070 0.000 1.034 377 L CA -0.846 54.024 54.840 0.051 0.000 0.806 377 L CB 1.806 43.928 42.059 0.106 0.000 1.244 377 L HN 0.831 nan 8.230 nan 0.000 0.447 378 G N 0.400 108.988 108.800 -0.353 0.000 2.733 378 G HA2 0.663 4.623 3.960 -0.000 0.000 0.297 378 G HA3 0.663 4.623 3.960 -0.000 0.000 0.297 378 G C -2.105 172.177 174.900 -1.030 0.000 1.422 378 G CA -0.261 44.566 45.100 -0.455 0.000 0.942 378 G HN 0.334 nan 8.290 nan 0.000 0.510 379 Y N -0.743 119.397 120.300 -0.267 0.000 2.588 379 Y HA 0.735 5.285 4.550 -0.000 0.000 0.343 379 Y C -0.358 175.536 175.900 -0.008 0.000 1.065 379 Y CA -1.054 56.995 58.100 -0.085 0.000 1.038 379 Y CB 2.675 41.097 38.460 -0.063 0.000 1.297 379 Y HN 0.563 nan 8.280 nan 0.000 0.467 380 V N 1.108 121.125 119.914 0.173 0.000 2.841 380 V HA 0.843 4.963 4.120 -0.000 0.000 0.310 380 V C -1.200 174.738 176.094 -0.261 0.000 1.090 380 V CA -0.238 62.002 62.300 -0.099 0.000 0.930 380 V CB 2.112 33.843 31.823 -0.154 0.000 1.014 380 V HN 0.800 nan 8.190 nan 0.000 0.425 381 S N 3.620 119.023 115.700 -0.494 0.000 2.588 381 S HA 0.513 4.983 4.470 -0.000 0.000 0.275 381 S C 0.157 174.580 174.600 -0.294 0.000 1.130 381 S CA -0.686 57.158 58.200 -0.593 0.000 0.855 381 S CB 1.869 64.276 63.200 -1.322 0.000 1.116 381 S HN 0.830 nan 8.310 nan 0.000 0.472 382 N N 1.116 119.690 118.700 -0.210 0.000 2.494 382 N HA 0.155 4.895 4.740 -0.000 0.000 0.182 382 N C -0.340 175.195 175.510 0.042 0.000 1.076 382 N CA 0.395 53.410 53.050 -0.059 0.000 0.908 382 N CB 0.174 38.618 38.487 -0.071 0.000 0.967 382 N HN 0.379 nan 8.380 nan 0.000 0.449 383 S N -0.060 115.537 115.700 -0.173 0.000 2.569 383 S HA 0.259 4.729 4.470 -0.000 0.000 0.280 383 S C 0.855 174.884 174.600 -0.951 0.000 1.111 383 S CA -0.711 57.247 58.200 -0.404 0.000 0.887 383 S CB 2.473 65.480 63.200 -0.323 0.000 1.095 383 S HN -0.009 nan 8.310 nan 0.000 0.476 384 L N 2.786 123.048 121.223 -1.603 0.000 2.043 384 L HA -0.108 4.231 4.340 -0.000 0.000 0.212 384 L C 2.160 178.643 176.870 -0.644 0.000 1.075 384 L CA 2.644 56.549 54.840 -1.558 0.000 0.752 384 L CB -1.140 39.914 42.059 -1.674 0.000 0.891 384 L HN 0.941 nan 8.230 nan 0.000 0.432 385 T N -2.683 111.551 114.554 -0.533 0.000 3.169 385 T HA 0.545 4.895 4.350 -0.000 0.000 0.250 385 T C 0.869 175.457 174.700 -0.186 0.000 1.111 385 T CA 0.183 62.097 62.100 -0.310 0.000 1.010 385 T CB -0.783 67.903 68.868 -0.302 0.000 0.984 385 T HN 0.916 nan 8.240 nan 0.000 0.537 386 G N 2.086 110.702 108.800 -0.306 0.000 2.566 386 G HA2 0.099 4.059 3.960 -0.000 0.000 0.599 386 G HA3 0.099 4.059 3.960 -0.000 0.000 0.599 386 G C -3.023 171.700 174.900 -0.294 0.000 1.292 386 G CA -0.699 44.189 45.100 -0.353 0.000 0.922 386 G HN 0.424 nan 8.290 nan 0.000 0.514 387 P HA 0.568 nan 4.420 nan 0.000 0.281 387 P C -1.309 175.823 177.300 -0.280 0.000 1.249 387 P CA -0.285 62.717 63.100 -0.164 0.000 0.810 387 P CB 0.664 32.312 31.700 -0.087 0.000 1.008 388 Y N 0.670 120.903 120.300 -0.111 0.000 2.328 388 Y HA 0.368 4.917 4.550 -0.000 0.000 0.337 388 Y C 1.077 176.969 175.900 -0.014 0.000 1.008 388 Y CA -0.039 58.013 58.100 -0.080 0.000 1.129 388 Y CB 1.774 40.162 38.460 -0.119 0.000 1.185 388 Y HN 0.122 nan 8.280 nan 0.000 0.476 389 K N 4.523 125.012 120.400 0.150 0.000 2.281 389 K HA 0.519 4.838 4.320 -0.000 0.000 0.242 389 K C -2.882 173.860 176.600 0.236 0.000 0.971 389 K CA -2.237 54.145 56.287 0.158 0.000 0.834 389 K CB 1.464 33.995 32.500 0.053 0.000 1.181 389 K HN 0.271 nan 8.250 nan 0.000 0.435 390 P HA 0.107 nan 4.420 nan 0.000 0.271 390 P C -0.651 176.588 177.300 -0.101 0.000 1.216 390 P CA -0.198 62.908 63.100 0.010 0.000 0.776 390 P CB 0.460 32.178 31.700 0.029 0.000 0.881 391 L N 3.492 124.572 121.223 -0.238 0.000 2.397 391 L HA 0.178 4.518 4.340 -0.000 0.000 0.271 391 L C 0.868 177.661 176.870 -0.129 0.000 1.148 391 L CA -0.185 54.586 54.840 -0.116 0.000 0.825 391 L CB -0.167 41.842 42.059 -0.083 0.000 1.117 391 L HN 0.520 nan 8.230 nan 0.000 0.456 392 N N 3.210 121.876 118.700 -0.056 0.000 2.735 392 N HA -0.226 4.514 4.740 -0.000 0.000 0.248 392 N C 0.483 175.922 175.510 -0.119 0.000 1.083 392 N CA 1.200 54.204 53.050 -0.077 0.000 0.703 392 N CB -0.810 37.565 38.487 -0.186 0.000 1.005 392 N HN 0.825 nan 8.380 nan 0.000 0.550 393 K N -4.373 115.984 120.400 -0.071 0.000 3.443 393 K HA -0.315 4.005 4.320 -0.000 0.000 0.323 393 K C 1.261 177.821 176.600 -0.066 0.000 0.757 393 K CA 2.415 58.670 56.287 -0.052 0.000 1.417 393 K CB -1.782 30.695 32.500 -0.039 0.000 1.338 393 K HN 0.616 nan 8.250 nan 0.000 0.459 394 T N -4.188 110.288 114.554 -0.130 0.000 2.959 394 T HA 0.419 4.768 4.350 -0.000 0.000 0.254 394 T C 1.337 175.944 174.700 -0.155 0.000 1.003 394 T CA 1.220 63.241 62.100 -0.131 0.000 0.950 394 T CB 1.405 70.161 68.868 -0.188 0.000 1.090 394 T HN 0.739 nan 8.240 nan 0.000 0.503 395 G N 1.217 109.858 108.800 -0.265 0.000 2.259 395 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 395 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 395 G C -0.125 174.555 174.900 -0.366 0.000 1.001 395 G CA -0.167 44.661 45.100 -0.453 0.000 0.627 395 G HN 0.733 nan 8.290 nan 0.000 0.501 396 L N 1.944 122.974 121.223 -0.321 0.000 2.513 396 L HA 0.575 4.915 4.340 -0.000 0.000 0.272 396 L C 1.263 178.005 176.870 -0.213 0.000 1.187 396 L CA 0.959 55.627 54.840 -0.287 0.000 0.895 396 L CB 1.393 43.227 42.059 -0.375 0.000 1.147 396 L HN 0.165 nan 8.230 nan 0.000 0.483 397 V N 4.730 124.620 119.914 -0.039 0.000 3.054 397 V HA 0.272 4.391 4.120 -0.000 0.000 0.227 397 V C 0.342 176.520 176.094 0.140 0.000 1.252 397 V CA 0.019 62.373 62.300 0.089 0.000 1.279 397 V CB 0.154 32.062 31.823 0.141 0.000 1.118 397 V HN 0.576 nan 8.190 nan 0.000 0.504 398 L N 1.221 122.501 121.223 0.094 0.000 2.362 398 L HA 0.624 4.963 4.340 -0.000 0.000 0.271 398 L C -0.668 176.247 176.870 0.075 0.000 1.002 398 L CA -0.399 54.474 54.840 0.056 0.000 0.818 398 L CB 2.104 44.127 42.059 -0.060 0.000 1.298 398 L HN 0.041 nan 8.230 nan 0.000 0.420 399 K N 4.196 124.610 120.400 0.023 0.000 2.397 399 K HA 0.554 4.874 4.320 -0.000 0.000 0.253 399 K C -1.785 174.715 176.600 -0.166 0.000 0.932 399 K CA -0.520 55.739 56.287 -0.046 0.000 0.795 399 K CB 2.232 34.778 32.500 0.076 0.000 1.159 399 K HN 0.479 nan 8.250 nan 0.000 0.424 400 M N 4.754 124.203 119.600 -0.252 0.000 2.165 400 M HA 0.214 4.694 4.480 -0.000 0.000 0.283 400 M C -1.248 174.939 176.300 -0.189 0.000 0.978 400 M CA -0.304 54.870 55.300 -0.210 0.000 0.948 400 M CB 1.328 33.790 32.600 -0.230 0.000 1.599 400 M HN 0.667 nan 8.290 nan 0.000 0.450 401 D N 4.257 124.589 120.400 -0.113 0.000 2.599 401 D HA 0.214 4.854 4.640 -0.000 0.000 0.249 401 D C -0.142 176.167 176.300 0.015 0.000 1.313 401 D CA -0.120 53.844 54.000 -0.060 0.000 0.815 401 D CB -0.320 40.445 40.800 -0.059 0.000 1.077 401 D HN 0.509 nan 8.370 nan 0.000 0.492 402 L N 0.534 121.781 121.223 0.040 0.000 2.461 402 L HA 0.122 4.461 4.340 -0.000 0.000 0.272 402 L C 1.037 178.033 176.870 0.209 0.000 1.197 402 L CA -0.118 54.791 54.840 0.116 0.000 0.836 402 L CB 0.434 42.577 42.059 0.141 0.000 1.105 402 L HN 0.103 nan 8.230 nan 0.000 0.477 403 D N 3.016 123.515 120.400 0.166 0.000 2.525 403 D HA -0.042 4.598 4.640 -0.000 0.000 0.235 403 D C -1.589 174.822 176.300 0.184 0.000 1.137 403 D CA -0.915 53.178 54.000 0.154 0.000 0.868 403 D CB 1.509 42.380 40.800 0.118 0.000 1.180 403 D HN 0.285 nan 8.370 nan 0.000 0.465 404 P HA -0.132 nan 4.420 nan 0.000 0.218 404 P C 0.683 177.904 177.300 -0.132 0.000 1.146 404 P CA 0.920 63.861 63.100 -0.265 0.000 0.813 404 P CB 0.258 31.870 31.700 -0.147 0.000 0.778 405 N N -1.064 117.726 118.700 0.150 0.000 2.457 405 N HA -0.068 4.672 4.740 -0.000 0.000 0.180 405 N C 0.434 176.142 175.510 0.330 0.000 1.050 405 N CA 0.649 53.877 53.050 0.295 0.000 0.906 405 N CB -0.805 37.822 38.487 0.235 0.000 0.968 405 N HN 0.176 nan 8.380 nan 0.000 0.445 406 D N 0.722 121.258 120.400 0.226 0.000 2.450 406 D HA -0.061 4.579 4.640 -0.000 0.000 0.247 406 D C 1.364 177.803 176.300 0.231 0.000 1.162 406 D CA 0.029 54.155 54.000 0.211 0.000 0.879 406 D CB 1.480 42.401 40.800 0.202 0.000 1.163 406 D HN -0.152 nan 8.370 nan 0.000 0.472 407 V N 4.039 124.044 119.914 0.151 0.000 2.380 407 V HA -0.253 3.867 4.120 -0.000 0.000 0.251 407 V C 2.028 178.205 176.094 0.138 0.000 1.063 407 V CA 2.938 65.301 62.300 0.105 0.000 1.055 407 V CB -0.485 31.299 31.823 -0.065 0.000 0.657 407 V HN 0.826 nan 8.190 nan 0.000 0.455 408 T N -2.766 111.880 114.554 0.154 0.000 3.169 408 T HA 0.100 4.449 4.350 -0.000 0.000 0.250 408 T C 0.507 175.345 174.700 0.230 0.000 1.111 408 T CA -0.298 61.910 62.100 0.180 0.000 1.010 408 T CB -0.882 68.126 68.868 0.234 0.000 0.984 408 T HN 0.433 nan 8.240 nan 0.000 0.537 409 F N 4.363 124.354 119.950 0.069 0.000 2.623 409 F HA 0.275 4.802 4.527 -0.000 0.000 0.386 409 F C 0.568 176.365 175.800 -0.005 0.000 1.068 409 F CA 0.263 58.284 58.000 0.036 0.000 1.265 409 F CB 0.382 39.365 39.000 -0.028 0.000 1.026 409 F HN 0.297 nan 8.300 nan 0.000 0.568 410 T N 3.747 118.015 114.554 -0.476 0.000 2.916 410 T HA 0.587 4.936 4.350 -0.000 0.000 0.292 410 T C -1.451 172.866 174.700 -0.637 0.000 1.055 410 T CA -0.758 61.082 62.100 -0.432 0.000 1.009 410 T CB 2.014 70.804 68.868 -0.130 0.000 1.118 410 T HN 0.699 nan 8.240 nan 0.000 0.497 411 Y N -0.136 119.645 120.300 -0.866 0.000 2.638 411 Y HA 0.523 5.073 4.550 -0.001 0.000 0.335 411 Y C 0.548 176.112 175.900 -0.559 0.000 1.155 411 Y CA -0.125 57.588 58.100 -0.645 0.000 1.046 411 Y CB 1.930 40.075 38.460 -0.525 0.000 1.303 411 Y HN 1.079 nan 8.280 nan 0.000 0.460 412 S N 2.243 117.607 115.700 -0.561 0.000 3.748 412 S HA -0.231 4.238 4.470 -0.000 0.000 0.329 412 S C -0.907 173.635 174.600 -0.098 0.000 1.104 412 S CA 0.859 58.969 58.200 -0.151 0.000 0.954 412 S CB -2.063 61.307 63.200 0.284 0.000 0.910 412 S HN 0.838 nan 8.310 nan 0.000 0.494 413 H N 0.032 119.065 119.070 -0.061 0.000 3.001 413 H HA 0.448 5.003 4.556 -0.000 0.000 0.334 413 H C -0.215 175.174 175.328 0.102 0.000 1.034 413 H CA 1.264 57.316 56.048 0.007 0.000 1.420 413 H CB 0.216 29.961 29.762 -0.029 0.000 1.405 413 H HN 0.343 nan 8.280 nan 0.000 0.593 414 F N 1.264 121.204 119.950 -0.018 0.000 2.607 414 F HA 0.507 5.034 4.527 -0.000 0.000 0.322 414 F C -1.109 174.624 175.800 -0.111 0.000 1.176 414 F CA -0.962 57.019 58.000 -0.031 0.000 0.977 414 F CB 1.137 40.157 39.000 0.035 0.000 1.242 414 F HN 0.675 nan 8.300 nan 0.000 0.465 415 A N 5.573 127.965 122.820 -0.712 0.000 2.302 415 A HA 0.626 4.945 4.320 -0.000 0.000 0.295 415 A C -1.156 176.035 177.584 -0.655 0.000 1.235 415 A CA -0.475 51.208 52.037 -0.591 0.000 0.876 415 A CB 0.266 18.908 19.000 -0.596 0.000 1.133 415 A HN 0.558 nan 8.150 nan 0.000 0.533 416 V N 6.302 125.985 119.914 -0.384 0.000 2.364 416 V HA 0.252 4.372 4.120 -0.000 0.000 0.272 416 V C -2.151 173.710 176.094 -0.388 0.000 1.036 416 V CA -1.504 60.642 62.300 -0.256 0.000 0.880 416 V CB 1.021 32.819 31.823 -0.042 0.000 0.991 416 V HN 0.745 nan 8.190 nan 0.000 0.460 417 P HA 0.182 nan 4.420 nan 0.000 0.269 417 P C -0.620 176.519 177.300 -0.268 0.000 1.215 417 P CA -0.161 62.567 63.100 -0.619 0.000 0.780 417 P CB 0.516 31.766 31.700 -0.750 0.000 0.898 418 Q N 0.749 120.435 119.800 -0.190 0.000 2.351 418 Q HA 0.458 4.798 4.340 -0.000 0.000 0.273 418 Q C 1.116 177.085 176.000 -0.052 0.000 1.077 418 Q CA -0.817 54.930 55.803 -0.093 0.000 0.843 418 Q CB 1.685 30.378 28.738 -0.075 0.000 1.367 418 Q HN 0.410 nan 8.270 nan 0.000 0.449 419 A N 1.825 124.635 122.820 -0.017 0.000 1.940 419 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 419 A C 0.701 178.287 177.584 0.003 0.000 1.176 419 A CA 1.959 54.000 52.037 0.006 0.000 0.631 419 A CB -0.030 18.983 19.000 0.022 0.000 0.814 419 A HN 0.644 nan 8.150 nan 0.000 0.446 420 K N -3.809 116.590 120.400 -0.002 0.000 2.548 420 K HA 0.544 4.864 4.320 -0.000 0.000 0.282 420 K C -0.082 176.515 176.600 -0.005 0.000 1.006 420 K CA -0.306 55.981 56.287 0.001 0.000 0.892 420 K CB 0.867 33.372 32.500 0.008 0.000 1.499 420 K HN 1.495 nan 8.250 nan 0.000 0.433 421 G N 0.879 109.678 108.800 -0.000 0.000 2.631 421 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.504 421 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.504 421 G C -0.713 174.185 174.900 -0.003 0.000 1.306 421 G CA -0.227 44.872 45.100 -0.002 0.000 0.897 421 G HN 0.602 nan 8.290 nan 0.000 0.520 422 N N 1.044 119.741 118.700 -0.006 0.000 2.230 422 N HA 0.134 4.874 4.740 -0.000 0.000 0.202 422 N C 0.015 175.510 175.510 -0.025 0.000 1.119 422 N CA 0.105 53.150 53.050 -0.009 0.000 0.851 422 N CB 0.103 38.588 38.487 -0.003 0.000 0.990 422 N HN 0.452 nan 8.380 nan 0.000 0.497 423 N N 0.388 119.069 118.700 -0.032 0.000 2.361 423 N HA 0.315 5.054 4.740 -0.000 0.000 0.302 423 N C -0.239 175.223 175.510 -0.079 0.000 1.074 423 N CA -0.453 52.568 53.050 -0.047 0.000 0.850 423 N CB 2.761 41.228 38.487 -0.034 0.000 1.228 423 N HN -0.159 nan 8.380 nan 0.000 0.491 424 V N -1.288 118.559 119.914 -0.111 0.000 2.994 424 V HA 0.680 4.800 4.120 -0.000 0.000 0.318 424 V C -0.105 175.881 176.094 -0.181 0.000 1.085 424 V CA -0.762 61.434 62.300 -0.173 0.000 0.998 424 V CB 1.664 33.350 31.823 -0.228 0.000 1.063 424 V HN 0.239 nan 8.190 nan 0.000 0.447 425 V N 3.791 123.585 119.914 -0.200 0.000 2.394 425 V HA 0.440 4.560 4.120 -0.000 0.000 0.282 425 V C -0.120 175.804 176.094 -0.283 0.000 1.031 425 V CA -0.461 61.718 62.300 -0.201 0.000 0.881 425 V CB 1.297 33.044 31.823 -0.127 0.000 0.982 425 V HN 0.685 nan 8.190 nan 0.000 0.451 426 I N 4.993 125.287 120.570 -0.460 0.000 2.304 426 I HA 0.296 4.466 4.170 -0.000 0.000 0.291 426 I C 0.765 176.675 176.117 -0.345 0.000 1.018 426 I CA 0.117 61.096 61.300 -0.534 0.000 1.260 426 I CB 1.181 38.525 38.000 -1.093 0.000 1.390 426 I HN 0.738 nan 8.210 nan 0.000 0.475 427 T N 2.921 117.401 114.554 -0.123 0.000 2.934 427 T HA 0.817 5.167 4.350 -0.000 0.000 0.283 427 T C 0.071 174.751 174.700 -0.033 0.000 1.005 427 T CA -0.577 61.485 62.100 -0.062 0.000 1.041 427 T CB 1.975 70.818 68.868 -0.041 0.000 1.042 427 T HN 0.685 nan 8.240 nan 0.000 0.505 428 S N 0.556 116.216 115.700 -0.066 0.000 2.587 428 S HA 0.536 5.006 4.470 -0.000 0.000 0.269 428 S C -1.253 173.340 174.600 -0.011 0.000 1.154 428 S CA -1.257 56.854 58.200 -0.148 0.000 0.824 428 S CB 0.469 63.374 63.200 -0.492 0.000 1.118 428 S HN 1.201 nan 8.310 nan 0.000 0.462 429 Y N 0.618 120.904 120.300 -0.024 0.000 2.335 429 Y HA 0.824 5.374 4.550 -0.000 0.000 0.323 429 Y C -0.221 175.699 175.900 0.034 0.000 1.224 429 Y CA -1.205 56.931 58.100 0.060 0.000 1.241 429 Y CB 0.992 39.554 38.460 0.169 0.000 1.235 429 Y HN 0.952 nan 8.280 nan 0.000 0.492 430 M N 3.670 123.376 119.600 0.175 0.000 2.465 430 M HA 0.575 5.055 4.480 -0.000 0.000 0.316 430 M C -1.305 175.119 176.300 0.207 0.000 1.121 430 M CA -0.113 55.233 55.300 0.076 0.000 0.934 430 M CB 1.793 34.370 32.600 -0.037 0.000 1.692 430 M HN 1.021 nan 8.290 nan 0.000 0.444 431 T N 2.038 116.717 114.554 0.209 0.000 0.567 431 T HA -0.129 4.221 4.350 -0.000 0.000 0.771 431 T C -0.779 173.972 174.700 0.084 0.000 0.992 431 T CA 0.091 62.288 62.100 0.162 0.000 4.062 431 T CB -1.251 67.708 68.868 0.152 0.000 2.294 431 T HN 1.007 nan 8.240 nan 0.000 0.396 432 N N 1.804 120.327 118.700 -0.294 0.000 2.454 432 N HA 0.208 4.947 4.740 -0.000 0.000 0.254 432 N C 0.659 175.918 175.510 -0.417 0.000 1.228 432 N CA -0.292 52.372 53.050 -0.644 0.000 0.900 432 N CB 0.436 37.856 38.487 -1.779 0.000 1.089 432 N HN 0.407 nan 8.380 nan 0.000 0.449 433 R N 1.324 121.609 120.500 -0.358 0.000 2.538 433 R HA 0.046 4.386 4.340 -0.000 0.000 0.282 433 R C 1.213 177.458 176.300 -0.091 0.000 1.009 433 R CA 0.772 56.688 56.100 -0.305 0.000 1.063 433 R CB 0.023 29.970 30.300 -0.588 0.000 0.945 433 R HN 0.921 nan 8.270 nan 0.000 0.414 434 G N 2.210 110.988 108.800 -0.036 0.000 2.168 434 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.263 434 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.263 434 G C 0.383 175.316 174.900 0.056 0.000 0.977 434 G CA 0.128 45.233 45.100 0.010 0.000 0.659 434 G HN 0.555 nan 8.290 nan 0.000 0.533 435 F N -0.508 119.274 119.950 -0.280 0.000 2.219 435 F HA 0.352 4.879 4.527 -0.000 0.000 0.294 435 F C 1.220 176.624 175.800 -0.661 0.000 1.086 435 F CA 0.276 57.960 58.000 -0.527 0.000 1.330 435 F CB -0.103 38.492 39.000 -0.676 0.000 1.047 435 F HN 0.210 nan 8.300 nan 0.000 0.495 436 Y N -1.577 118.799 120.300 0.127 0.000 2.409 436 Y HA 0.553 5.103 4.550 -0.000 0.000 0.343 436 Y C 0.913 176.829 175.900 0.026 0.000 0.973 436 Y CA -1.262 56.871 58.100 0.055 0.000 1.064 436 Y CB 1.283 39.779 38.460 0.059 0.000 1.207 436 Y HN -0.100 nan 8.280 nan 0.000 0.452 437 A N 1.080 123.998 122.820 0.164 0.000 1.902 437 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 437 A C 1.308 178.939 177.584 0.078 0.000 1.181 437 A CA 2.243 54.331 52.037 0.086 0.000 0.623 437 A CB -0.252 18.783 19.000 0.058 0.000 0.818 437 A HN 0.798 nan 8.150 nan 0.000 0.443 438 D N -1.261 119.193 120.400 0.089 0.000 2.367 438 D HA 0.119 4.758 4.640 -0.000 0.000 0.207 438 D C -0.248 176.077 176.300 0.042 0.000 1.034 438 D CA 0.436 54.464 54.000 0.046 0.000 0.861 438 D CB 0.409 41.223 40.800 0.023 0.000 0.943 438 D HN 0.146 nan 8.370 nan 0.000 0.515 439 K N 0.926 121.378 120.400 0.087 0.000 2.575 439 K HA 0.391 4.711 4.320 -0.000 0.000 0.236 439 K C -0.269 176.399 176.600 0.114 0.000 0.976 439 K CA -0.667 55.664 56.287 0.072 0.000 0.985 439 K CB 1.678 34.193 32.500 0.025 0.000 1.198 439 K HN -0.003 nan 8.250 nan 0.000 0.464 440 Q N 0.426 120.258 119.800 0.054 0.000 2.256 440 Q HA 0.419 4.758 4.340 -0.000 0.000 0.232 440 Q C 0.173 176.198 176.000 0.043 0.000 0.965 440 Q CA -0.118 55.710 55.803 0.041 0.000 0.908 440 Q CB 0.953 29.691 28.738 -0.000 0.000 1.209 440 Q HN 0.592 nan 8.270 nan 0.000 0.489 441 S N 0.610 116.341 115.700 0.051 0.000 2.563 441 S HA 0.217 4.686 4.470 -0.000 0.000 0.294 441 S C 0.007 174.616 174.600 0.016 0.000 1.279 441 S CA 0.112 58.371 58.200 0.098 0.000 1.069 441 S CB 0.135 63.388 63.200 0.089 0.000 0.828 441 S HN 0.569 nan 8.310 nan 0.000 0.497 442 T N 1.733 116.305 114.554 0.030 0.000 2.754 442 T HA 0.567 4.917 4.350 -0.000 0.000 0.296 442 T C -1.348 173.337 174.700 -0.025 0.000 1.205 442 T CA -0.783 61.231 62.100 -0.142 0.000 1.009 442 T CB 0.171 68.957 68.868 -0.137 0.000 1.368 442 T HN 0.223 nan 8.240 nan 0.000 0.509 443 F N 2.468 122.321 119.950 -0.161 0.000 2.541 443 F HA 0.535 5.062 4.527 -0.001 0.000 0.378 443 F C 1.274 176.988 175.800 -0.143 0.000 1.068 443 F CA -1.163 56.731 58.000 -0.177 0.000 1.199 443 F CB -0.514 38.319 39.000 -0.279 0.000 1.091 443 F HN 0.662 nan 8.300 nan 0.000 0.555 444 A N 6.244 129.086 122.820 0.038 0.000 2.406 444 A HA 0.428 4.748 4.320 -0.000 0.000 0.243 444 A C -2.314 175.172 177.584 -0.162 0.000 1.082 444 A CA -1.366 50.568 52.037 -0.173 0.000 0.786 444 A CB -0.497 18.345 19.000 -0.264 0.000 1.029 444 A HN 0.479 nan 8.150 nan 0.000 0.495 445 P HA 0.106 nan 4.420 nan 0.000 0.264 445 P C -0.238 177.104 177.300 0.070 0.000 1.193 445 P CA 0.360 63.409 63.100 -0.086 0.000 0.763 445 P CB 0.539 32.204 31.700 -0.059 0.000 0.810 446 S N 2.647 118.416 115.700 0.116 0.000 2.624 446 S HA 0.650 5.119 4.470 -0.000 0.000 0.263 446 S C 0.055 174.848 174.600 0.323 0.000 1.287 446 S CA -0.067 58.208 58.200 0.124 0.000 0.990 446 S CB -0.120 63.087 63.200 0.011 0.000 0.950 446 S HN 0.495 nan 8.310 nan 0.000 0.561 447 F N -1.607 118.406 119.950 0.106 0.000 2.745 447 F HA 0.694 5.221 4.527 -0.000 0.000 0.316 447 F C -1.747 174.072 175.800 0.032 0.000 1.155 447 F CA -1.499 56.553 58.000 0.086 0.000 0.937 447 F CB 0.720 39.790 39.000 0.116 0.000 1.361 447 F HN 0.256 nan 8.300 nan 0.000 0.472 448 L N 2.336 123.674 121.223 0.192 0.000 2.322 448 L HA 0.618 4.958 4.340 -0.000 0.000 0.279 448 L C -1.130 175.790 176.870 0.084 0.000 1.036 448 L CA -1.050 53.816 54.840 0.042 0.000 0.807 448 L CB 1.729 43.815 42.059 0.045 0.000 1.226 448 L HN 0.636 nan 8.230 nan 0.000 0.433 449 L N 3.972 125.173 121.223 -0.037 0.000 2.325 449 L HA 0.388 4.728 4.340 -0.000 0.000 0.281 449 L C -0.188 176.662 176.870 -0.034 0.000 1.004 449 L CA -0.013 54.818 54.840 -0.016 0.000 0.823 449 L CB 1.393 43.401 42.059 -0.084 0.000 1.236 449 L HN 0.533 nan 8.230 nan 0.000 0.415 450 N N 5.882 124.575 118.700 -0.012 0.000 2.488 450 N HA 0.356 5.096 4.740 -0.000 0.000 0.274 450 N C -1.237 174.255 175.510 -0.030 0.000 1.111 450 N CA -0.169 52.869 53.050 -0.021 0.000 0.974 450 N CB 0.728 39.209 38.487 -0.010 0.000 1.089 450 N HN 0.606 nan 8.380 nan 0.000 0.465 451 I N 1.815 122.351 120.570 -0.057 0.000 2.447 451 I HA 0.356 4.526 4.170 -0.000 0.000 0.287 451 I C -0.086 175.997 176.117 -0.055 0.000 1.023 451 I CA -0.664 60.572 61.300 -0.107 0.000 1.083 451 I CB 1.762 39.589 38.000 -0.288 0.000 1.245 451 I HN 0.442 nan 8.210 nan 0.000 0.434 452 K N 3.974 124.375 120.400 0.001 0.000 2.535 452 K HA 0.768 5.088 4.320 -0.000 0.000 0.251 452 K C 0.233 176.895 176.600 0.104 0.000 0.942 452 K CA -0.147 56.174 56.287 0.056 0.000 0.798 452 K CB 1.286 33.809 32.500 0.038 0.000 1.267 452 K HN 1.130 nan 8.250 nan 0.000 0.434 453 G N 1.206 110.096 108.800 0.150 0.000 2.629 453 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.313 453 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.313 453 G C 0.921 175.940 174.900 0.198 0.000 1.217 453 G CA 2.347 47.531 45.100 0.141 0.000 0.994 453 G HN 2.088 nan 8.290 nan 0.000 0.549 454 K N 0.185 120.661 120.400 0.126 0.000 2.576 454 K HA 0.667 4.987 4.320 -0.000 0.000 0.209 454 K C 0.264 176.925 176.600 0.102 0.000 1.049 454 K CA 0.661 57.022 56.287 0.123 0.000 1.140 454 K CB 0.466 33.001 32.500 0.058 0.000 0.871 454 K HN 0.769 nan 8.250 nan 0.000 0.479 455 K N 0.675 121.140 120.400 0.107 0.000 2.422 455 K HA 0.475 4.795 4.320 -0.000 0.000 0.251 455 K C -0.790 175.863 176.600 0.088 0.000 0.933 455 K CA -0.451 55.894 56.287 0.096 0.000 0.798 455 K CB 2.348 34.898 32.500 0.082 0.000 1.238 455 K HN 0.446 nan 8.250 nan 0.000 0.428 456 T N -1.834 112.794 114.554 0.123 0.000 2.916 456 T HA 0.719 5.068 4.350 -0.000 0.000 0.292 456 T C -0.699 174.062 174.700 0.101 0.000 1.055 456 T CA -0.845 61.314 62.100 0.099 0.000 1.009 456 T CB 1.609 70.545 68.868 0.114 0.000 1.118 456 T HN 0.531 nan 8.240 nan 0.000 0.497 457 S N 0.237 115.955 115.700 0.031 0.000 2.533 457 S HA 0.579 5.049 4.470 -0.000 0.000 0.271 457 S C -0.708 173.885 174.600 -0.011 0.000 1.143 457 S CA -0.910 57.266 58.200 -0.040 0.000 0.891 457 S CB 1.061 64.209 63.200 -0.086 0.000 1.105 457 S HN 0.831 nan 8.310 nan 0.000 0.468 458 V N 2.580 122.483 119.914 -0.019 0.000 2.655 458 V HA 0.150 4.270 4.120 -0.000 0.000 0.300 458 V C 0.301 176.397 176.094 0.003 0.000 1.044 458 V CA -0.345 61.978 62.300 0.039 0.000 1.095 458 V CB 1.017 32.840 31.823 0.000 0.000 0.952 458 V HN 0.776 nan 8.190 nan 0.000 0.485 459 V N 5.485 125.428 119.914 0.047 0.000 2.470 459 V HA 0.134 4.254 4.120 -0.000 0.000 0.276 459 V C 0.537 176.631 176.094 0.000 0.000 1.040 459 V CA -0.611 61.701 62.300 0.019 0.000 1.008 459 V CB 0.980 32.824 31.823 0.035 0.000 0.990 459 V HN 0.864 nan 8.190 nan 0.000 0.477 460 K N 4.893 125.276 120.400 -0.029 0.000 2.491 460 K HA -0.056 4.264 4.320 -0.000 0.000 0.279 460 K C 0.358 176.941 176.600 -0.029 0.000 1.026 460 K CA 0.583 56.842 56.287 -0.046 0.000 1.070 460 K CB -0.367 32.105 32.500 -0.046 0.000 0.887 460 K HN 0.733 nan 8.250 nan 0.000 0.481 461 D N 2.511 122.884 120.400 -0.045 0.000 2.697 461 D HA -0.165 4.475 4.640 -0.000 0.000 0.235 461 D C -0.551 175.757 176.300 0.012 0.000 1.167 461 D CA 1.493 55.478 54.000 -0.025 0.000 0.656 461 D CB -1.372 39.415 40.800 -0.021 0.000 1.025 461 D HN 0.562 nan 8.370 nan 0.000 0.419 462 S N -1.385 114.337 115.700 0.037 0.000 2.574 462 S HA 0.302 4.772 4.470 -0.000 0.000 0.242 462 S C 0.688 175.375 174.600 0.145 0.000 0.982 462 S CA -0.655 57.596 58.200 0.085 0.000 0.977 462 S CB 0.177 63.439 63.200 0.104 0.000 0.814 462 S HN 0.317 nan 8.310 nan 0.000 0.464 463 I N 2.391 123.041 120.570 0.133 0.000 2.618 463 I HA 0.169 4.339 4.170 -0.000 0.000 0.284 463 I C 0.307 176.521 176.117 0.162 0.000 1.146 463 I CA 0.018 61.441 61.300 0.206 0.000 1.425 463 I CB 0.549 38.668 38.000 0.198 0.000 1.383 463 I HN 0.263 nan 8.210 nan 0.000 0.562 464 L N 4.799 126.127 121.223 0.176 0.000 2.464 464 L HA 0.472 4.812 4.340 -0.000 0.000 0.264 464 L C 0.401 177.340 176.870 0.115 0.000 1.062 464 L CA -1.136 53.776 54.840 0.120 0.000 0.935 464 L CB 0.338 42.457 42.059 0.100 0.000 1.603 464 L HN 0.427 nan 8.230 nan 0.000 0.528 465 E N 0.600 120.858 120.200 0.098 0.000 2.408 465 E HA 0.060 4.409 4.350 -0.000 0.000 0.259 465 E C -0.761 175.901 176.600 0.103 0.000 1.110 465 E CA -0.065 56.396 56.400 0.102 0.000 0.929 465 E CB 0.350 30.117 29.700 0.111 0.000 0.971 465 E HN 0.331 nan 8.360 nan 0.000 0.438 466 Q N -0.079 119.785 119.800 0.107 0.000 2.244 466 Q HA 0.234 4.573 4.340 -0.000 0.000 0.278 466 Q C 0.764 176.852 176.000 0.147 0.000 1.093 466 Q CA 0.842 56.709 55.803 0.107 0.000 0.916 466 Q CB 0.182 28.989 28.738 0.115 0.000 1.159 466 Q HN 0.844 nan 8.270 nan 0.000 0.384 467 G N 2.535 111.320 108.800 -0.024 0.000 2.159 467 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.256 467 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.256 467 G C 0.094 174.911 174.900 -0.137 0.000 0.977 467 G CA 0.237 45.103 45.100 -0.390 0.000 0.652 467 G HN 0.610 nan 8.290 nan 0.000 0.531 468 Q N -0.191 119.637 119.800 0.046 0.000 2.311 468 Q HA 0.537 4.877 4.340 -0.000 0.000 0.272 468 Q C 1.417 177.432 176.000 0.026 0.000 1.012 468 Q CA -0.246 55.622 55.803 0.109 0.000 0.891 468 Q CB 0.351 29.148 28.738 0.098 0.000 1.201 468 Q HN 0.433 nan 8.270 nan 0.000 0.391 469 L N 2.467 123.715 121.223 0.042 0.000 2.357 469 L HA 0.171 4.511 4.340 -0.000 0.000 0.211 469 L C 0.782 177.618 176.870 -0.057 0.000 1.075 469 L CA 0.456 55.272 54.840 -0.040 0.000 0.830 469 L CB 0.402 42.402 42.059 -0.098 0.000 0.996 469 L HN 0.729 nan 8.230 nan 0.000 0.467 470 T N -4.908 109.631 114.554 -0.025 0.000 2.906 470 T HA 0.406 4.756 4.350 -0.000 0.000 0.295 470 T C 0.816 175.523 174.700 0.011 0.000 1.061 470 T CA -0.651 61.440 62.100 -0.016 0.000 1.000 470 T CB 2.335 71.203 68.868 0.001 0.000 1.103 470 T HN -0.252 nan 8.240 nan 0.000 0.486 471 V N 1.070 120.985 119.914 0.002 0.000 2.307 471 V HA -0.085 4.035 4.120 -0.000 0.000 0.245 471 V C 1.726 177.833 176.094 0.022 0.000 1.045 471 V CA 1.221 63.527 62.300 0.011 0.000 1.024 471 V CB -0.930 30.893 31.823 0.000 0.000 0.651 471 V HN 0.911 nan 8.190 nan 0.000 0.449 472 N N 0.222 118.937 118.700 0.025 0.000 2.454 472 N HA 0.466 5.205 4.740 -0.000 0.000 0.254 472 N C -0.079 175.459 175.510 0.048 0.000 1.228 472 N CA 0.612 53.681 53.050 0.033 0.000 0.900 472 N CB 0.968 39.476 38.487 0.036 0.000 1.089 472 N HN 0.716 nan 8.380 nan 0.000 0.449 473 K N 0.000 120.419 120.400 0.031 0.000 2.780 473 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 473 K CA 0.000 56.300 56.287 0.022 0.000 0.838 473 K CB 0.000 32.509 32.500 0.015 0.000 1.064 473 K HN 0.000 nan 8.250 nan 0.000 0.543