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 3duv_1_B DATA FIRST_RESID 2 DATA SEQUENCE SFTVIIPARF ASSRLPGKPL ADIKGKPXIQ HVFEKALQSG ASRVIIATDN DATA SEQUENCE ENVADVAKSF GAEVCXTSVN HNSGTERLAE VVEKLAIPDN EIIVNIQGDE DATA SEQUENCE PLIPPVIVRQ VADNLAKFNV NXASLAVKIH DAEELFNPNA VKVLTDKDGY DATA SEQUENCE VLYFSRSVIP YDRDQFXNLQ DVQKVQLSDA YLRHIGIYAY RAGFIKQYVQ DATA SEQUENCE WAPTQLENLE KLEQLRVLYN GERIHVELAK EVPAVGVDTA EDLEKVRAIL DATA SEQUENCE AAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.791 174.600 0.319 0.000 1.055 2 S CA 0.000 58.318 58.200 0.196 0.000 1.107 2 S CB 0.000 63.246 63.200 0.077 0.000 0.593 3 F N 0.045 120.012 119.950 0.029 0.000 2.741 3 F HA 0.822 5.349 4.527 0.000 0.000 0.311 3 F C -0.711 175.114 175.800 0.041 0.000 1.149 3 F CA -0.413 57.612 58.000 0.042 0.000 0.930 3 F CB 1.222 40.252 39.000 0.048 0.000 1.312 3 F HN 0.531 nan 8.300 nan 0.000 0.450 4 T N 0.713 115.334 114.554 0.112 0.000 2.861 4 T HA 0.734 5.084 4.350 0.000 0.000 0.287 4 T C -1.617 173.188 174.700 0.175 0.000 1.003 4 T CA -0.577 61.535 62.100 0.019 0.000 0.977 4 T CB 1.445 70.333 68.868 0.033 0.000 0.996 4 T HN 0.772 nan 8.240 nan 0.000 0.448 5 V N 5.659 125.651 119.914 0.129 0.000 2.439 5 V HA 0.530 4.650 4.120 0.000 0.000 0.282 5 V C 0.010 176.197 176.094 0.155 0.000 1.039 5 V CA -0.717 61.697 62.300 0.189 0.000 0.913 5 V CB 1.144 33.072 31.823 0.176 0.000 0.983 5 V HN 0.825 nan 8.190 nan 0.000 0.460 6 I N 5.809 126.480 120.570 0.167 0.000 2.436 6 I HA 0.486 4.656 4.170 0.000 0.000 0.289 6 I C -0.672 175.536 176.117 0.150 0.000 1.010 6 I CA -0.411 60.976 61.300 0.145 0.000 1.098 6 I CB 2.026 40.099 38.000 0.123 0.000 1.266 6 I HN 0.421 nan 8.210 nan 0.000 0.434 7 I N 8.314 128.974 120.570 0.150 0.000 2.330 7 I HA 0.286 4.456 4.170 0.000 0.000 0.286 7 I C -2.241 173.950 176.117 0.124 0.000 1.025 7 I CA -1.892 59.496 61.300 0.146 0.000 1.197 7 I CB 1.443 39.551 38.000 0.180 0.000 1.358 7 I HN 0.226 nan 8.210 nan 0.000 0.467 8 P HA 0.174 nan 4.420 nan 0.000 0.282 8 P C -0.622 176.736 177.300 0.097 0.000 1.274 8 P CA -0.280 62.875 63.100 0.091 0.000 0.770 8 P CB 1.500 33.249 31.700 0.081 0.000 0.867 9 A N 4.165 127.046 122.820 0.102 0.000 3.204 9 A HA 0.262 4.582 4.320 0.000 0.000 0.327 9 A C 0.509 178.168 177.584 0.124 0.000 0.998 9 A CA -0.757 51.347 52.037 0.112 0.000 0.891 9 A CB -0.044 19.034 19.000 0.129 0.000 1.061 9 A HN 0.510 nan 8.150 nan 0.000 0.478 10 R N 0.453 121.019 120.500 0.110 0.000 2.570 10 R HA 0.163 4.503 4.340 0.000 0.000 0.277 10 R C 0.423 176.812 176.300 0.147 0.000 1.039 10 R CA 0.027 56.203 56.100 0.127 0.000 1.065 10 R CB 0.117 30.476 30.300 0.097 0.000 0.964 10 R HN 0.544 nan 8.270 nan 0.000 0.428 11 F N 3.743 123.716 119.950 0.038 0.000 2.074 11 F HA 0.205 4.732 4.527 0.000 0.000 0.290 11 F C 0.857 176.675 175.800 0.029 0.000 1.118 11 F CA 1.256 59.276 58.000 0.032 0.000 1.199 11 F CB -0.448 38.567 39.000 0.026 0.000 1.012 11 F HN 0.685 nan 8.300 nan 0.000 0.472 12 A N 0.424 123.294 122.820 0.084 0.000 2.531 12 A HA 0.365 4.685 4.320 0.000 0.000 0.236 12 A C 0.111 177.650 177.584 -0.075 0.000 1.062 12 A CA 0.810 52.835 52.037 -0.021 0.000 0.760 12 A CB -0.375 18.677 19.000 0.087 0.000 0.995 12 A HN 0.449 nan 8.150 nan 0.000 0.501 13 S N 1.317 116.955 115.700 -0.103 0.000 2.590 13 S HA 0.358 4.828 4.470 0.000 0.000 0.286 13 S C 0.701 175.263 174.600 -0.062 0.000 1.147 13 S CA 0.042 58.198 58.200 -0.074 0.000 0.963 13 S CB 0.692 63.832 63.200 -0.100 0.000 1.124 13 S HN 0.830 nan 8.310 nan 0.000 0.458 14 S N 4.250 119.932 115.700 -0.031 0.000 2.351 14 S HA -0.130 4.340 4.470 0.000 0.000 0.220 14 S C 1.926 176.509 174.600 -0.028 0.000 1.035 14 S CA 1.495 59.682 58.200 -0.022 0.000 1.031 14 S CB -0.327 62.868 63.200 -0.008 0.000 0.928 14 S HN 0.800 nan 8.310 nan 0.000 0.433 15 R N 0.328 120.813 120.500 -0.025 0.000 2.080 15 R HA 0.060 4.400 4.340 0.000 0.000 0.236 15 R C 0.338 176.616 176.300 -0.038 0.000 1.137 15 R CA 0.869 56.954 56.100 -0.025 0.000 0.943 15 R CB -0.254 30.035 30.300 -0.018 0.000 0.846 15 R HN 0.285 nan 8.270 nan 0.000 0.431 16 L N 1.978 123.168 121.223 -0.055 0.000 2.345 16 L HA 0.373 4.713 4.340 0.000 0.000 0.274 16 L C -2.458 174.339 176.870 -0.121 0.000 0.999 16 L CA -2.408 52.389 54.840 -0.072 0.000 0.849 16 L CB 2.138 44.158 42.059 -0.065 0.000 1.220 16 L HN -0.177 nan 8.230 nan 0.000 0.422 17 P HA 0.114 nan 4.420 nan 0.000 0.271 17 P C 0.704 177.839 177.300 -0.275 0.000 1.226 17 P CA 0.379 63.371 63.100 -0.180 0.000 0.765 17 P CB 0.951 32.595 31.700 -0.092 0.000 0.835 18 G N 2.976 111.404 108.800 -0.619 0.000 2.179 18 G HA2 -0.371 3.589 3.960 0.000 0.000 0.257 18 G HA3 -0.371 3.589 3.960 0.000 0.000 0.257 18 G C 1.242 175.925 174.900 -0.361 0.000 1.010 18 G CA 0.576 45.198 45.100 -0.796 0.000 0.736 18 G HN 0.597 nan 8.290 nan 0.000 0.513 19 K N 0.790 121.009 120.400 -0.302 0.000 2.056 19 K HA -0.242 4.078 4.320 0.000 0.000 0.225 19 K C 0.535 177.102 176.600 -0.054 0.000 1.053 19 K CA 2.461 58.665 56.287 -0.138 0.000 0.966 19 K CB -0.680 31.749 32.500 -0.119 0.000 0.735 19 K HN 0.466 nan 8.250 nan 0.000 0.455 20 P HA -0.168 nan 4.420 nan 0.000 0.218 20 P C 1.085 178.451 177.300 0.109 0.000 1.146 20 P CA 1.525 64.669 63.100 0.074 0.000 0.813 20 P CB -0.071 31.708 31.700 0.131 0.000 0.778 21 L N -1.423 119.868 121.223 0.114 0.000 2.628 21 L HA 0.278 4.619 4.340 0.000 0.000 0.229 21 L C 1.153 178.075 176.870 0.085 0.000 1.137 21 L CA -0.586 54.336 54.840 0.137 0.000 0.909 21 L CB -0.455 41.722 42.059 0.198 0.000 1.137 21 L HN -0.162 nan 8.230 nan 0.000 0.470 22 A N 0.920 123.764 122.820 0.039 0.000 2.567 22 A HA -0.070 4.250 4.320 0.000 0.000 0.240 22 A C 0.227 177.825 177.584 0.023 0.000 1.053 22 A CA 0.103 52.148 52.037 0.014 0.000 0.755 22 A CB -0.073 18.918 19.000 -0.016 0.000 0.978 22 A HN 0.255 nan 8.150 nan 0.000 0.507 23 D N 1.885 122.299 120.400 0.025 0.000 2.351 23 D HA 0.339 4.979 4.640 0.000 0.000 0.251 23 D C -0.617 175.685 176.300 0.003 0.000 1.137 23 D CA 0.310 54.330 54.000 0.032 0.000 0.879 23 D CB 0.408 41.230 40.800 0.038 0.000 1.181 23 D HN 0.408 nan 8.370 nan 0.000 0.448 24 I N 3.827 124.402 120.570 0.009 0.000 2.583 24 I HA 0.085 4.255 4.170 0.000 0.000 0.276 24 I C 0.091 176.245 176.117 0.061 0.000 1.089 24 I CA -0.601 60.669 61.300 -0.049 0.000 1.103 24 I CB 0.950 38.779 38.000 -0.285 0.000 1.209 24 I HN 0.450 nan 8.210 nan 0.000 0.484 25 K N 3.872 124.304 120.400 0.054 0.000 3.125 25 K HA -0.210 4.110 4.320 0.000 0.000 0.268 25 K C 0.848 177.502 176.600 0.090 0.000 1.078 25 K CA 0.624 56.957 56.287 0.076 0.000 0.775 25 K CB -1.451 31.109 32.500 0.099 0.000 1.253 25 K HN 1.175 nan 8.250 nan 0.000 0.486 26 G N -0.427 108.419 108.800 0.077 0.000 2.175 26 G HA2 -0.323 3.637 3.960 0.000 0.000 0.244 26 G HA3 -0.323 3.637 3.960 0.000 0.000 0.244 26 G C -0.132 174.816 174.900 0.080 0.000 0.982 26 G CA 0.722 45.862 45.100 0.066 0.000 0.641 26 G HN 0.327 nan 8.290 nan 0.000 0.527 27 K N 0.956 121.434 120.400 0.130 0.000 2.426 27 K HA 0.552 4.872 4.320 0.000 0.000 0.251 27 K C -2.508 174.193 176.600 0.168 0.000 0.941 27 K CA -2.041 54.323 56.287 0.127 0.000 0.808 27 K CB 3.202 35.733 32.500 0.052 0.000 1.265 27 K HN 0.015 nan 8.250 nan 0.000 0.432 31 Q N 1.335 121.086 119.800 -0.081 0.000 2.124 31 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 31 Q C 1.919 177.816 176.000 -0.173 0.000 0.977 31 Q CA 2.565 58.053 55.803 -0.525 0.000 0.850 31 Q CB -0.140 28.180 28.738 -0.697 0.000 0.901 31 Q HN 0.698 nan 8.270 nan 0.000 0.429 32 H N -1.039 117.973 119.070 -0.097 0.000 2.326 32 H HA -0.102 4.454 4.556 0.000 0.000 0.301 32 H C 2.017 177.335 175.328 -0.017 0.000 1.081 32 H CA 1.766 57.784 56.048 -0.049 0.000 1.334 32 H CB -0.090 29.654 29.762 -0.031 0.000 1.385 32 H HN 0.061 nan 8.280 nan 0.000 0.504 33 V N 0.528 120.534 119.914 0.153 0.000 2.407 33 V HA -0.256 3.864 4.120 0.000 0.000 0.248 33 V C 2.122 178.283 176.094 0.111 0.000 1.055 33 V CA 1.881 64.249 62.300 0.113 0.000 1.049 33 V CB -0.754 31.141 31.823 0.120 0.000 0.662 33 V HN 0.347 nan 8.190 nan 0.000 0.455 34 F N 1.416 121.355 119.950 -0.018 0.000 2.051 34 F HA -0.182 4.345 4.527 0.000 0.000 0.296 34 F C 2.504 178.281 175.800 -0.038 0.000 1.122 34 F CA 2.158 60.151 58.000 -0.011 0.000 1.201 34 F CB -0.204 38.776 39.000 -0.033 0.000 0.978 34 F HN 0.136 nan 8.300 nan 0.000 0.472 35 E N -0.058 120.027 120.200 -0.192 0.000 2.209 35 E HA -0.256 4.094 4.350 0.000 0.000 0.196 35 E C 1.915 178.383 176.600 -0.220 0.000 0.993 35 E CA 1.128 57.360 56.400 -0.280 0.000 0.819 35 E CB -0.138 29.471 29.700 -0.152 0.000 0.745 35 E HN 0.225 nan 8.360 nan 0.000 0.477 36 K N 1.066 121.388 120.400 -0.130 0.000 2.031 36 K HA -0.031 4.289 4.320 0.000 0.000 0.205 36 K C 1.874 178.424 176.600 -0.084 0.000 1.049 36 K CA 1.234 57.478 56.287 -0.072 0.000 0.939 36 K CB -0.310 32.183 32.500 -0.012 0.000 0.717 36 K HN 0.079 nan 8.250 nan 0.000 0.438 37 A N 0.588 123.345 122.820 -0.106 0.000 1.972 37 A HA -0.085 4.235 4.320 0.000 0.000 0.219 37 A C 2.107 179.600 177.584 -0.151 0.000 1.169 37 A CA 1.299 53.290 52.037 -0.077 0.000 0.635 37 A CB -0.650 18.323 19.000 -0.046 0.000 0.810 37 A HN 0.306 nan 8.150 nan 0.000 0.446 38 L N -0.892 120.152 121.223 -0.298 0.000 2.083 38 L HA -0.229 4.111 4.340 0.000 0.000 0.209 38 L C 2.455 179.234 176.870 -0.153 0.000 1.083 38 L CA 1.445 56.114 54.840 -0.285 0.000 0.752 38 L CB -0.492 41.335 42.059 -0.386 0.000 0.899 38 L HN 0.512 nan 8.230 nan 0.000 0.433 39 Q N -0.725 119.007 119.800 -0.113 0.000 2.403 39 Q HA -0.034 4.306 4.340 0.000 0.000 0.203 39 Q C 2.158 178.150 176.000 -0.013 0.000 0.932 39 Q CA 0.821 56.589 55.803 -0.059 0.000 0.945 39 Q CB 0.174 28.883 28.738 -0.049 0.000 1.045 39 Q HN 0.554 nan 8.270 nan 0.000 0.511 40 S N -0.440 115.265 115.700 0.008 0.000 2.428 40 S HA 0.022 4.492 4.470 0.000 0.000 0.230 40 S C 1.594 176.291 174.600 0.162 0.000 1.014 40 S CA 0.835 59.100 58.200 0.109 0.000 0.957 40 S CB 0.036 63.352 63.200 0.194 0.000 0.784 40 S HN 0.504 nan 8.310 nan 0.000 0.499 41 G N 0.560 109.376 108.800 0.027 0.000 2.168 41 G HA2 0.054 4.014 3.960 0.000 0.000 0.197 41 G HA3 0.054 4.014 3.960 0.000 0.000 0.197 41 G C 0.199 174.917 174.900 -0.304 0.000 0.997 41 G CA -0.085 44.998 45.100 -0.027 0.000 0.658 41 G HN 1.174 nan 8.290 nan 0.000 0.513 42 A N 0.283 122.794 122.820 -0.514 0.000 2.425 42 A HA 0.712 5.032 4.320 0.000 0.000 0.242 42 A C 1.569 178.855 177.584 -0.497 0.000 1.077 42 A CA 1.193 52.631 52.037 -0.999 0.000 0.781 42 A CB 0.470 19.101 19.000 -0.616 0.000 1.020 42 A HN 0.900 nan 8.150 nan 0.000 0.494 43 S N -0.169 115.265 115.700 -0.444 0.000 2.470 43 S HA 0.111 4.581 4.470 0.000 0.000 0.225 43 S C 0.901 175.422 174.600 -0.133 0.000 1.006 43 S CA 0.793 58.863 58.200 -0.218 0.000 0.934 43 S CB -0.069 63.035 63.200 -0.159 0.000 0.778 43 S HN 0.705 nan 8.310 nan 0.000 0.517 44 R N 0.454 120.877 120.500 -0.128 0.000 2.566 44 R HA 0.477 4.817 4.340 0.000 0.000 0.271 44 R C -2.339 173.957 176.300 -0.008 0.000 1.071 44 R CA -0.266 55.809 56.100 -0.041 0.000 0.915 44 R CB 1.497 31.790 30.300 -0.012 0.000 1.228 44 R HN -0.018 nan 8.270 nan 0.000 0.449 45 V N 5.940 125.889 119.914 0.058 0.000 2.444 45 V HA 0.516 4.636 4.120 0.000 0.000 0.294 45 V C -0.273 175.948 176.094 0.211 0.000 1.022 45 V CA -0.594 61.784 62.300 0.130 0.000 0.850 45 V CB 1.601 33.493 31.823 0.116 0.000 0.992 45 V HN 0.596 nan 8.190 nan 0.000 0.426 46 I N 5.499 126.174 120.570 0.176 0.000 2.436 46 I HA 0.474 4.644 4.170 0.000 0.000 0.289 46 I C -0.923 175.286 176.117 0.154 0.000 1.010 46 I CA -0.694 60.694 61.300 0.146 0.000 1.098 46 I CB 2.182 40.238 38.000 0.093 0.000 1.266 46 I HN 0.386 nan 8.210 nan 0.000 0.434 47 I N 5.845 126.493 120.570 0.130 0.000 2.291 47 I HA 0.313 4.484 4.170 0.000 0.000 0.292 47 I C 0.602 176.764 176.117 0.074 0.000 1.064 47 I CA 0.133 61.504 61.300 0.118 0.000 1.269 47 I CB 1.127 39.180 38.000 0.089 0.000 1.418 47 I HN 0.585 nan 8.210 nan 0.000 0.485 48 A N 4.853 127.721 122.820 0.081 0.000 2.269 48 A HA 0.716 5.036 4.320 0.000 0.000 0.302 48 A C 0.196 177.821 177.584 0.069 0.000 1.266 48 A CA -0.193 51.881 52.037 0.061 0.000 0.894 48 A CB 0.504 19.535 19.000 0.052 0.000 1.147 48 A HN 0.611 nan 8.150 nan 0.000 0.537 49 T N -0.007 114.584 114.554 0.060 0.000 2.838 49 T HA 0.541 4.891 4.350 0.000 0.000 0.292 49 T C -0.697 174.045 174.700 0.069 0.000 1.113 49 T CA 0.137 62.281 62.100 0.074 0.000 1.008 49 T CB 1.514 70.422 68.868 0.066 0.000 1.259 49 T HN 0.674 nan 8.240 nan 0.000 0.520 50 D N 0.629 121.077 120.400 0.080 0.000 2.540 50 D HA 0.198 4.838 4.640 0.000 0.000 0.229 50 D C -0.129 176.189 176.300 0.030 0.000 1.250 50 D CA -0.303 53.736 54.000 0.066 0.000 0.817 50 D CB -0.286 40.570 40.800 0.095 0.000 1.060 50 D HN 0.350 nan 8.370 nan 0.000 0.508 51 N N 0.287 118.989 118.700 0.002 0.000 2.296 51 N HA 0.126 4.866 4.740 0.000 0.000 0.294 51 N C 0.710 176.149 175.510 -0.118 0.000 1.033 51 N CA -0.330 52.660 53.050 -0.100 0.000 0.839 51 N CB 2.012 40.377 38.487 -0.204 0.000 1.395 51 N HN -0.300 nan 8.380 nan 0.000 0.479 52 E N 2.050 122.168 120.200 -0.137 0.000 2.077 52 E HA -0.158 4.192 4.350 0.000 0.000 0.193 52 E C 0.558 177.078 176.600 -0.134 0.000 0.989 52 E CA 1.245 57.575 56.400 -0.116 0.000 0.800 52 E CB -0.058 29.579 29.700 -0.105 0.000 0.746 52 E HN 0.698 nan 8.360 nan 0.000 0.452 53 N N -0.123 118.462 118.700 -0.192 0.000 2.084 53 N HA -0.137 4.604 4.740 0.000 0.000 0.190 53 N C 1.976 177.418 175.510 -0.114 0.000 1.030 53 N CA 1.250 54.198 53.050 -0.170 0.000 0.849 53 N CB 0.059 38.395 38.487 -0.253 0.000 1.012 53 N HN -0.054 nan 8.380 nan 0.000 0.423 54 V N 1.450 121.302 119.914 -0.102 0.000 2.407 54 V HA -0.218 3.902 4.120 0.000 0.000 0.248 54 V C 2.369 178.423 176.094 -0.066 0.000 1.055 54 V CA 1.837 64.133 62.300 -0.006 0.000 1.049 54 V CB -0.903 30.970 31.823 0.083 0.000 0.662 54 V HN 0.343 nan 8.190 nan 0.000 0.455 55 A N -0.003 122.764 122.820 -0.089 0.000 1.877 55 A HA -0.249 4.072 4.320 0.000 0.000 0.216 55 A C 2.044 179.525 177.584 -0.172 0.000 1.186 55 A CA 2.007 53.972 52.037 -0.120 0.000 0.620 55 A CB -0.603 18.343 19.000 -0.091 0.000 0.822 55 A HN 0.538 nan 8.150 nan 0.000 0.443 56 D N -0.121 120.193 120.400 -0.143 0.000 2.084 56 D HA -0.119 4.521 4.640 0.000 0.000 0.194 56 D C 2.156 178.335 176.300 -0.202 0.000 0.990 56 D CA 1.678 55.590 54.000 -0.148 0.000 0.826 56 D CB -0.586 40.153 40.800 -0.103 0.000 0.971 56 D HN 0.214 nan 8.370 nan 0.000 0.453 57 V N 1.770 121.581 119.914 -0.172 0.000 2.287 57 V HA -0.258 3.862 4.120 0.000 0.000 0.248 57 V C 2.597 178.343 176.094 -0.581 0.000 1.053 57 V CA 1.911 64.103 62.300 -0.179 0.000 1.027 57 V CB -0.890 30.930 31.823 -0.005 0.000 0.646 57 V HN 0.186 nan 8.190 nan 0.000 0.447 58 A N -0.449 121.943 122.820 -0.713 0.000 1.972 58 A HA -0.229 4.091 4.320 0.000 0.000 0.219 58 A C 2.298 179.078 177.584 -1.340 0.000 1.169 58 A CA 1.926 53.077 52.037 -1.477 0.000 0.635 58 A CB -0.388 18.248 19.000 -0.606 0.000 0.810 58 A HN 0.578 nan 8.150 nan 0.000 0.446 59 K N 0.116 120.115 120.400 -0.669 0.000 2.116 59 K HA -0.079 4.241 4.320 0.000 0.000 0.203 59 K C 2.361 178.745 176.600 -0.360 0.000 1.052 59 K CA 1.270 57.302 56.287 -0.424 0.000 0.952 59 K CB -0.167 32.187 32.500 -0.244 0.000 0.729 59 K HN 0.624 nan 8.250 nan 0.000 0.446 60 S N 1.469 116.961 115.700 -0.346 0.000 2.419 60 S HA -0.159 4.311 4.470 0.000 0.000 0.235 60 S C 1.484 176.041 174.600 -0.071 0.000 1.019 60 S CA 0.950 59.052 58.200 -0.164 0.000 0.982 60 S CB -0.523 62.620 63.200 -0.095 0.000 0.789 60 S HN 0.390 nan 8.310 nan 0.000 0.490 61 F N 0.253 120.145 119.950 -0.098 0.000 2.668 61 F HA 0.731 5.258 4.527 0.000 0.000 0.297 61 F C 1.234 176.971 175.800 -0.105 0.000 1.124 61 F CA -1.397 56.551 58.000 -0.086 0.000 1.353 61 F CB -0.595 38.356 39.000 -0.082 0.000 0.992 61 F HN 0.226 nan 8.300 nan 0.000 0.524 62 G N 0.393 109.190 108.800 -0.004 0.000 2.147 62 G HA2 -0.032 3.928 3.960 0.000 0.000 0.244 62 G HA3 -0.032 3.928 3.960 0.000 0.000 0.244 62 G C 0.194 175.086 174.900 -0.014 0.000 1.005 62 G CA -0.073 45.050 45.100 0.039 0.000 0.713 62 G HN 1.038 nan 8.290 nan 0.000 0.515 63 A N -0.207 122.397 122.820 -0.360 0.000 2.301 63 A HA 0.722 5.042 4.320 0.000 0.000 0.312 63 A C 0.374 177.847 177.584 -0.185 0.000 1.182 63 A CA 0.155 51.922 52.037 -0.451 0.000 0.826 63 A CB 0.740 19.165 19.000 -0.960 0.000 1.134 63 A HN 0.655 nan 8.150 nan 0.000 0.501 64 E N 1.445 121.649 120.200 0.006 0.000 2.344 64 E HA 0.380 4.730 4.350 0.000 0.000 0.270 64 E C -0.495 176.095 176.600 -0.017 0.000 1.021 64 E CA -0.293 56.109 56.400 0.004 0.000 0.887 64 E CB 0.705 30.441 29.700 0.060 0.000 0.997 64 E HN 0.697 nan 8.360 nan 0.000 0.429 65 V N 2.581 122.467 119.914 -0.046 0.000 2.735 65 V HA 0.608 4.728 4.120 0.000 0.000 0.310 65 V C -0.525 175.559 176.094 -0.016 0.000 1.061 65 V CA -1.000 61.277 62.300 -0.038 0.000 0.913 65 V CB 1.109 32.880 31.823 -0.087 0.000 1.005 65 V HN 0.899 nan 8.190 nan 0.000 0.428 69 S N 0.314 116.097 115.700 0.139 0.000 2.537 69 S HA 0.207 4.677 4.470 0.000 0.000 0.286 69 S C 1.785 176.386 174.600 0.002 0.000 1.299 69 S CA -0.094 58.099 58.200 -0.011 0.000 1.067 69 S CB 0.160 63.227 63.200 -0.223 0.000 0.864 69 S HN 1.705 nan 8.310 nan 0.000 0.494 70 V N 2.975 122.883 119.914 -0.011 0.000 3.305 70 V HA -0.020 4.101 4.120 0.000 0.000 0.269 70 V C 1.319 177.402 176.094 -0.017 0.000 1.157 70 V CA 1.713 64.025 62.300 0.019 0.000 1.157 70 V CB -1.266 30.570 31.823 0.022 0.000 0.772 70 V HN 0.870 nan 8.190 nan 0.000 0.498 71 N N -0.778 117.850 118.700 -0.120 0.000 2.515 71 N HA -0.008 4.732 4.740 0.000 0.000 0.185 71 N C 0.295 175.725 175.510 -0.134 0.000 1.109 71 N CA 0.020 52.986 53.050 -0.139 0.000 0.903 71 N CB -0.122 38.254 38.487 -0.186 0.000 0.969 71 N HN 0.569 nan 8.380 nan 0.000 0.450 72 H N 0.705 119.795 119.070 0.034 0.000 2.707 72 H HA 0.110 4.666 4.556 0.000 0.000 0.359 72 H C 0.605 175.959 175.328 0.044 0.000 1.113 72 H CA 0.349 56.421 56.048 0.040 0.000 1.422 72 H CB 0.818 30.604 29.762 0.039 0.000 1.443 72 H HN 0.155 nan 8.280 nan 0.000 0.591 73 N N 0.464 119.279 118.700 0.191 0.000 2.299 73 N HA -0.026 4.714 4.740 0.000 0.000 0.187 73 N C -0.068 175.510 175.510 0.113 0.000 1.099 73 N CA 0.218 53.343 53.050 0.124 0.000 0.867 73 N CB 0.696 39.244 38.487 0.102 0.000 0.974 73 N HN 0.573 nan 8.380 nan 0.000 0.477 74 S N -2.932 112.838 115.700 0.117 0.000 2.587 74 S HA 0.495 4.965 4.470 0.000 0.000 0.269 74 S C 0.934 175.551 174.600 0.028 0.000 1.154 74 S CA -0.400 57.843 58.200 0.072 0.000 0.824 74 S CB 1.045 64.283 63.200 0.063 0.000 1.118 74 S HN -0.041 nan 8.310 nan 0.000 0.462 75 G N 0.849 109.663 108.800 0.024 0.000 2.422 75 G HA2 -0.057 3.903 3.960 0.000 0.000 0.218 75 G HA3 -0.057 3.903 3.960 0.000 0.000 0.218 75 G C 1.072 175.938 174.900 -0.057 0.000 1.146 75 G CA 1.545 46.653 45.100 0.012 0.000 0.769 75 G HN 0.807 nan 8.290 nan 0.000 0.547 76 T N 0.837 115.320 114.554 -0.118 0.000 2.720 76 T HA -0.087 4.263 4.350 0.000 0.000 0.268 76 T C 2.164 176.691 174.700 -0.288 0.000 1.037 76 T CA 1.566 63.499 62.100 -0.279 0.000 1.144 76 T CB -0.170 68.305 68.868 -0.654 0.000 0.864 76 T HN 0.468 nan 8.240 nan 0.000 0.444 77 E N 0.450 120.541 120.200 -0.181 0.000 2.106 77 E HA -0.094 4.256 4.350 0.000 0.000 0.192 77 E C 2.445 178.712 176.600 -0.555 0.000 0.984 77 E CA 0.661 56.963 56.400 -0.163 0.000 0.806 77 E CB -0.071 29.661 29.700 0.052 0.000 0.750 77 E HN 0.314 nan 8.360 nan 0.000 0.458 78 R N 0.410 120.588 120.500 -0.537 0.000 2.075 78 R HA -0.141 4.199 4.340 0.000 0.000 0.232 78 R C 2.026 178.148 176.300 -0.298 0.000 1.126 78 R CA 0.931 56.693 56.100 -0.562 0.000 0.963 78 R CB -0.056 30.136 30.300 -0.180 0.000 0.858 78 R HN 0.078 nan 8.270 nan 0.000 0.435 79 L N 0.569 121.676 121.223 -0.193 0.000 2.201 79 L HA -0.037 4.303 4.340 0.000 0.000 0.212 79 L C 2.343 179.119 176.870 -0.156 0.000 1.105 79 L CA 1.688 56.452 54.840 -0.126 0.000 0.775 79 L CB -0.699 41.307 42.059 -0.089 0.000 0.913 79 L HN 0.256 nan 8.230 nan 0.000 0.440 80 A N -0.877 121.820 122.820 -0.206 0.000 1.933 80 A HA -0.249 4.071 4.320 0.000 0.000 0.218 80 A C 2.377 179.898 177.584 -0.106 0.000 1.175 80 A CA 1.791 53.730 52.037 -0.163 0.000 0.628 80 A CB -0.454 18.462 19.000 -0.139 0.000 0.814 80 A HN 0.495 nan 8.150 nan 0.000 0.444 81 E N -0.237 119.895 120.200 -0.113 0.000 2.107 81 E HA -0.096 4.254 4.350 0.000 0.000 0.191 81 E C 1.841 178.430 176.600 -0.019 0.000 0.982 81 E CA 1.205 57.589 56.400 -0.025 0.000 0.809 81 E CB -0.059 29.674 29.700 0.054 0.000 0.756 81 E HN 0.333 nan 8.360 nan 0.000 0.459 82 V N 0.630 120.523 119.914 -0.036 0.000 2.295 82 V HA -0.229 3.891 4.120 0.000 0.000 0.246 82 V C 2.438 178.523 176.094 -0.014 0.000 1.049 82 V CA 1.325 63.617 62.300 -0.013 0.000 1.024 82 V CB -0.346 31.473 31.823 -0.005 0.000 0.648 82 V HN 0.196 nan 8.190 nan 0.000 0.447 83 V N 0.033 119.928 119.914 -0.032 0.000 2.332 83 V HA -0.285 3.835 4.120 0.000 0.000 0.248 83 V C 2.578 178.658 176.094 -0.023 0.000 1.055 83 V CA 2.429 64.712 62.300 -0.029 0.000 1.038 83 V CB -0.467 31.322 31.823 -0.058 0.000 0.651 83 V HN 0.623 nan 8.190 nan 0.000 0.450 84 E N 0.379 120.563 120.200 -0.026 0.000 2.051 84 E HA -0.194 4.156 4.350 0.000 0.000 0.189 84 E C 2.112 178.707 176.600 -0.007 0.000 0.979 84 E CA 1.427 57.816 56.400 -0.018 0.000 0.803 84 E CB -0.275 29.415 29.700 -0.017 0.000 0.761 84 E HN 0.456 nan 8.360 nan 0.000 0.451 85 K N -0.350 120.049 120.400 -0.002 0.000 2.044 85 K HA -0.106 4.214 4.320 0.000 0.000 0.210 85 K C 1.175 177.776 176.600 0.003 0.000 1.049 85 K CA 1.301 57.590 56.287 0.004 0.000 0.927 85 K CB -0.243 32.263 32.500 0.009 0.000 0.713 85 K HN 0.148 nan 8.250 nan 0.000 0.443 86 L N 0.717 121.942 121.223 0.003 0.000 2.653 86 L HA 0.358 4.698 4.340 0.000 0.000 0.232 86 L C 0.029 176.901 176.870 0.004 0.000 1.169 86 L CA 0.598 55.441 54.840 0.005 0.000 0.951 86 L CB -0.689 41.376 42.059 0.010 0.000 1.181 86 L HN 0.307 nan 8.230 nan 0.000 0.460 87 A N 0.205 123.025 122.820 0.000 0.000 2.364 87 A HA -0.244 4.076 4.320 0.000 0.000 0.288 87 A C 0.535 178.121 177.584 0.002 0.000 1.433 87 A CA 0.508 52.544 52.037 -0.001 0.000 0.757 87 A CB -2.339 16.661 19.000 0.000 0.000 1.098 87 A HN 0.322 nan 8.150 nan 0.000 0.380 88 I N 0.787 121.358 120.570 0.003 0.000 2.371 88 I HA 0.240 4.410 4.170 0.000 0.000 0.290 88 I C -1.721 174.401 176.117 0.009 0.000 1.028 88 I CA -2.183 59.123 61.300 0.010 0.000 1.345 88 I CB 0.900 38.909 38.000 0.015 0.000 1.407 88 I HN 0.179 nan 8.210 nan 0.000 0.501 89 P HA -0.028 nan 4.420 nan 0.000 0.265 89 P C -0.008 177.304 177.300 0.019 0.000 1.187 89 P CA 0.033 63.142 63.100 0.015 0.000 0.766 89 P CB 0.504 32.216 31.700 0.020 0.000 0.820 90 D N 1.832 122.241 120.400 0.014 0.000 2.182 90 D HA -0.169 4.471 4.640 0.000 0.000 0.201 90 D C 1.314 177.638 176.300 0.039 0.000 0.986 90 D CA 1.604 55.615 54.000 0.018 0.000 0.847 90 D CB -0.550 40.256 40.800 0.011 0.000 0.942 90 D HN 0.553 nan 8.370 nan 0.000 0.467 91 N N 0.454 119.178 118.700 0.040 0.000 2.494 91 N HA -0.115 4.625 4.740 0.000 0.000 0.182 91 N C 0.488 176.037 175.510 0.065 0.000 1.076 91 N CA 0.171 53.252 53.050 0.051 0.000 0.908 91 N CB -0.160 38.352 38.487 0.041 0.000 0.967 91 N HN -0.046 nan 8.380 nan 0.000 0.449 92 E N 0.798 121.037 120.200 0.064 0.000 2.415 92 E HA 0.051 4.401 4.350 0.000 0.000 0.263 92 E C -0.329 176.341 176.600 0.115 0.000 0.995 92 E CA -0.279 56.169 56.400 0.082 0.000 0.915 92 E CB 0.279 30.019 29.700 0.067 0.000 0.951 92 E HN 0.140 nan 8.360 nan 0.000 0.449 93 I N 6.126 126.786 120.570 0.150 0.000 2.441 93 I HA 0.182 4.352 4.170 0.000 0.000 0.287 93 I C 0.332 176.596 176.117 0.244 0.000 1.049 93 I CA -0.200 61.214 61.300 0.190 0.000 1.381 93 I CB 0.175 38.289 38.000 0.190 0.000 1.409 93 I HN 0.556 nan 8.210 nan 0.000 0.523 94 I N 6.423 127.152 120.570 0.264 0.000 2.433 94 I HA 0.366 4.536 4.170 0.000 0.000 0.292 94 I C -0.416 175.900 176.117 0.331 0.000 1.001 94 I CA -0.774 60.704 61.300 0.296 0.000 1.119 94 I CB 2.265 40.418 38.000 0.254 0.000 1.289 94 I HN 0.114 nan 8.210 nan 0.000 0.438 95 V N 5.091 125.181 119.914 0.294 0.000 2.378 95 V HA 0.287 4.408 4.120 0.000 0.000 0.288 95 V C -0.205 176.013 176.094 0.208 0.000 1.016 95 V CA -0.699 61.716 62.300 0.192 0.000 0.840 95 V CB 1.584 33.483 31.823 0.127 0.000 0.994 95 V HN 0.700 nan 8.190 nan 0.000 0.431 96 N N 6.378 125.194 118.700 0.194 0.000 2.420 96 N HA 0.276 5.016 4.740 0.000 0.000 0.249 96 N C -0.814 174.763 175.510 0.111 0.000 1.033 96 N CA -0.429 52.747 53.050 0.209 0.000 0.944 96 N CB 0.683 39.367 38.487 0.328 0.000 1.113 96 N HN 0.467 nan 8.380 nan 0.000 0.502 97 I N 3.021 123.650 120.570 0.099 0.000 2.306 97 I HA 0.193 4.364 4.170 0.000 0.000 0.288 97 I C 0.608 176.762 176.117 0.061 0.000 1.036 97 I CA -0.499 60.829 61.300 0.046 0.000 1.221 97 I CB 0.545 38.581 38.000 0.059 0.000 1.385 97 I HN 0.430 nan 8.210 nan 0.000 0.472 98 Q N 3.325 123.143 119.800 0.032 0.000 2.349 98 Q HA 0.047 4.387 4.340 0.000 0.000 0.287 98 Q C 1.437 177.467 176.000 0.048 0.000 1.044 98 Q CA 0.239 56.072 55.803 0.049 0.000 0.918 98 Q CB 0.949 29.703 28.738 0.026 0.000 1.242 98 Q HN 0.863 nan 8.270 nan 0.000 0.405 99 G N 2.266 111.107 108.800 0.068 0.000 2.615 99 G HA2 -0.219 3.741 3.960 0.000 0.000 0.213 99 G HA3 -0.219 3.741 3.960 0.000 0.000 0.213 99 G C 0.322 175.251 174.900 0.048 0.000 1.135 99 G CA 0.817 45.962 45.100 0.075 0.000 0.772 99 G HN 0.768 nan 8.290 nan 0.000 0.542 100 D N -0.648 119.765 120.400 0.023 0.000 2.501 100 D HA 0.085 4.725 4.640 0.000 0.000 0.226 100 D C 0.254 176.543 176.300 -0.017 0.000 1.198 100 D CA -0.240 53.761 54.000 0.001 0.000 0.830 100 D CB 0.207 41.004 40.800 -0.006 0.000 1.014 100 D HN 0.085 nan 8.370 nan 0.000 0.496 101 E N 1.787 121.980 120.200 -0.012 0.000 3.170 101 E HA 0.153 4.503 4.350 0.000 0.000 0.212 101 E C -1.813 174.783 176.600 -0.007 0.000 1.143 101 E CA -1.410 54.973 56.400 -0.027 0.000 1.139 101 E CB 1.646 31.317 29.700 -0.048 0.000 1.346 101 E HN 0.245 nan 8.360 nan 0.000 0.432 102 P HA -0.015 nan 4.420 nan 0.000 0.237 102 P C 0.794 178.103 177.300 0.016 0.000 1.178 102 P CA 0.505 63.607 63.100 0.003 0.000 0.766 102 P CB 0.447 32.094 31.700 -0.087 0.000 0.876 103 L N -0.706 120.514 121.223 -0.005 0.000 2.959 103 L HA 0.341 4.681 4.340 0.000 0.000 0.259 103 L C 1.187 178.057 176.870 0.000 0.000 1.185 103 L CA -0.602 54.240 54.840 0.004 0.000 0.998 103 L CB 0.370 42.423 42.059 -0.010 0.000 1.337 103 L HN -0.097 nan 8.230 nan 0.000 0.555 104 I N 4.433 125.000 120.570 -0.005 0.000 2.587 104 I HA 0.102 4.273 4.170 0.000 0.000 0.284 104 I C -1.673 174.442 176.117 -0.004 0.000 1.134 104 I CA -1.405 59.887 61.300 -0.014 0.000 1.410 104 I CB 0.983 38.967 38.000 -0.025 0.000 1.392 104 I HN -0.087 nan 8.210 nan 0.000 0.545 105 P HA 0.160 nan 4.420 nan 0.000 0.271 105 P C -2.398 174.903 177.300 0.001 0.000 1.216 105 P CA -1.259 61.840 63.100 -0.000 0.000 0.771 105 P CB 0.406 32.106 31.700 -0.001 0.000 0.864 106 P HA -0.164 nan 4.420 nan 0.000 0.216 106 P C 1.681 178.997 177.300 0.025 0.000 1.150 106 P CA 0.775 63.886 63.100 0.018 0.000 0.843 106 P CB -0.060 31.647 31.700 0.012 0.000 0.787 107 V N 0.744 120.666 119.914 0.014 0.000 2.407 107 V HA -0.210 3.910 4.120 0.000 0.000 0.248 107 V C 2.044 178.136 176.094 -0.003 0.000 1.055 107 V CA 1.747 64.054 62.300 0.012 0.000 1.049 107 V CB -1.090 30.738 31.823 0.008 0.000 0.662 107 V HN 0.084 nan 8.190 nan 0.000 0.455 108 I N -2.238 118.325 120.570 -0.011 0.000 2.676 108 I HA -0.050 4.120 4.170 0.000 0.000 0.259 108 I C 2.144 178.227 176.117 -0.057 0.000 1.194 108 I CA 1.410 62.694 61.300 -0.028 0.000 1.473 108 I CB -0.643 37.341 38.000 -0.027 0.000 1.096 108 I HN 0.119 nan 8.210 nan 0.000 0.443 109 V N 1.997 121.882 119.914 -0.048 0.000 2.295 109 V HA -0.264 3.856 4.120 0.000 0.000 0.246 109 V C 2.920 178.850 176.094 -0.275 0.000 1.049 109 V CA 2.527 64.773 62.300 -0.091 0.000 1.024 109 V CB -1.003 30.842 31.823 0.037 0.000 0.648 109 V HN 0.554 nan 8.190 nan 0.000 0.447 110 R N 0.036 120.416 120.500 -0.200 0.000 2.096 110 R HA -0.229 4.111 4.340 0.000 0.000 0.235 110 R C 2.390 178.554 176.300 -0.227 0.000 1.127 110 R CA 2.013 57.937 56.100 -0.294 0.000 0.968 110 R CB -0.321 29.966 30.300 -0.022 0.000 0.861 110 R HN 0.641 nan 8.270 nan 0.000 0.440 111 Q N 0.228 119.957 119.800 -0.119 0.000 2.061 111 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 111 Q C 1.933 177.895 176.000 -0.063 0.000 0.984 111 Q CA 2.214 57.979 55.803 -0.064 0.000 0.846 111 Q CB 0.092 28.818 28.738 -0.020 0.000 0.902 111 Q HN 0.329 nan 8.270 nan 0.000 0.421 112 V N 0.884 120.744 119.914 -0.091 0.000 2.427 112 V HA -0.221 3.899 4.120 0.000 0.000 0.248 112 V C 2.368 178.405 176.094 -0.095 0.000 1.051 112 V CA 1.621 63.886 62.300 -0.058 0.000 1.048 112 V CB -1.201 30.576 31.823 -0.076 0.000 0.666 112 V HN 0.498 nan 8.190 nan 0.000 0.456 113 A N -0.054 122.623 122.820 -0.237 0.000 1.933 113 A HA -0.224 4.096 4.320 0.000 0.000 0.218 113 A C 1.994 179.500 177.584 -0.129 0.000 1.175 113 A CA 1.894 53.779 52.037 -0.253 0.000 0.628 113 A CB -0.496 18.130 19.000 -0.624 0.000 0.814 113 A HN 0.537 nan 8.150 nan 0.000 0.444 114 D N -0.274 120.052 120.400 -0.122 0.000 2.234 114 D HA -0.076 4.564 4.640 0.000 0.000 0.205 114 D C 1.410 177.674 176.300 -0.060 0.000 0.962 114 D CA 0.755 54.710 54.000 -0.075 0.000 0.855 114 D CB -0.542 40.214 40.800 -0.073 0.000 0.951 114 D HN 0.604 nan 8.370 nan 0.000 0.500 115 N N 0.473 119.170 118.700 -0.005 0.000 2.443 115 N HA -0.093 4.647 4.740 0.000 0.000 0.184 115 N C 1.540 177.102 175.510 0.087 0.000 1.037 115 N CA -0.054 53.048 53.050 0.085 0.000 0.896 115 N CB 0.211 38.847 38.487 0.248 0.000 0.959 115 N HN 0.064 nan 8.380 nan 0.000 0.442 116 L N 0.809 122.057 121.223 0.042 0.000 2.027 116 L HA -0.098 4.242 4.340 0.000 0.000 0.206 116 L C 2.522 179.400 176.870 0.013 0.000 1.074 116 L CA 1.460 56.328 54.840 0.047 0.000 0.745 116 L CB -1.568 40.512 42.059 0.035 0.000 0.898 116 L HN 0.157 nan 8.230 nan 0.000 0.433 117 A N -0.256 122.544 122.820 -0.033 0.000 1.872 117 A HA -0.170 4.150 4.320 0.000 0.000 0.214 117 A C 2.347 179.849 177.584 -0.137 0.000 1.187 117 A CA 1.155 53.157 52.037 -0.059 0.000 0.614 117 A CB -0.350 18.616 19.000 -0.057 0.000 0.826 117 A HN 0.287 nan 8.150 nan 0.000 0.442 118 K N -1.390 118.853 120.400 -0.261 0.000 2.074 118 K HA -0.167 4.153 4.320 0.000 0.000 0.209 118 K C 0.925 177.103 176.600 -0.704 0.000 1.048 118 K CA 1.827 57.782 56.287 -0.553 0.000 0.926 118 K CB -0.295 31.691 32.500 -0.857 0.000 0.713 118 K HN 0.540 nan 8.250 nan 0.000 0.444 119 F N -0.065 119.812 119.950 -0.122 0.000 2.678 119 F HA 0.211 4.738 4.527 0.000 0.000 0.305 119 F C 0.194 176.053 175.800 0.100 0.000 1.090 119 F CA -0.486 57.474 58.000 -0.067 0.000 1.272 119 F CB -0.044 38.738 39.000 -0.363 0.000 1.060 119 F HN 0.007 nan 8.300 nan 0.000 0.576 120 N N 1.677 120.457 118.700 0.132 0.000 2.727 120 N HA -0.144 4.596 4.740 0.000 0.000 0.251 120 N C -0.817 174.748 175.510 0.091 0.000 1.040 120 N CA 0.842 53.948 53.050 0.094 0.000 0.712 120 N CB -0.903 37.634 38.487 0.083 0.000 0.912 120 N HN 0.226 nan 8.380 nan 0.000 0.545 121 V N -2.441 117.533 119.914 0.100 0.000 3.074 121 V HA 0.587 4.707 4.120 0.000 0.000 0.314 121 V C 0.448 176.519 176.094 -0.039 0.000 1.117 121 V CA -1.096 61.232 62.300 0.047 0.000 1.014 121 V CB 2.144 34.050 31.823 0.139 0.000 1.057 121 V HN 0.181 nan 8.190 nan 0.000 0.438 125 S N -0.554 115.252 115.700 0.177 0.000 2.776 125 S HA 0.927 5.397 4.470 0.000 0.000 0.292 125 S C -1.391 173.255 174.600 0.077 0.000 1.187 125 S CA -0.509 57.759 58.200 0.114 0.000 0.834 125 S CB 1.052 64.431 63.200 0.299 0.000 1.199 125 S HN 0.998 nan 8.310 nan 0.000 0.514 126 L N 0.581 121.815 121.223 0.020 0.000 2.257 126 L HA 0.997 5.337 4.340 0.000 0.000 0.257 126 L C -0.558 176.330 176.870 0.029 0.000 1.033 126 L CA -1.052 53.788 54.840 -0.001 0.000 0.835 126 L CB 1.936 43.963 42.059 -0.053 0.000 1.398 126 L HN 0.821 nan 8.230 nan 0.000 0.429 127 A N 0.250 123.067 122.820 -0.006 0.000 2.604 127 A HA 0.767 5.087 4.320 0.000 0.000 0.295 127 A C -1.335 176.231 177.584 -0.029 0.000 1.067 127 A CA -0.531 51.505 52.037 -0.002 0.000 0.683 127 A CB 1.843 20.846 19.000 0.006 0.000 1.281 127 A HN 0.547 nan 8.150 nan 0.000 0.407 128 V N -1.139 118.758 119.914 -0.029 0.000 2.960 128 V HA 0.708 4.828 4.120 0.000 0.000 0.315 128 V C -0.290 175.769 176.094 -0.058 0.000 1.087 128 V CA -1.210 61.070 62.300 -0.034 0.000 0.982 128 V CB 1.466 33.275 31.823 -0.024 0.000 1.039 128 V HN 0.902 nan 8.190 nan 0.000 0.437 129 K N 2.243 122.587 120.400 -0.093 0.000 2.219 129 K HA 0.578 4.898 4.320 0.000 0.000 0.258 129 K C -0.795 175.637 176.600 -0.281 0.000 1.008 129 K CA -0.217 55.955 56.287 -0.192 0.000 0.928 129 K CB 1.015 33.353 32.500 -0.269 0.000 0.983 129 K HN 0.603 nan 8.250 nan 0.000 0.484 130 I N 2.429 122.847 120.570 -0.253 0.000 2.378 130 I HA 0.122 4.292 4.170 0.000 0.000 0.291 130 I C 0.814 176.767 176.117 -0.274 0.000 0.992 130 I CA -0.557 60.633 61.300 -0.184 0.000 1.154 130 I CB 1.143 39.118 38.000 -0.042 0.000 1.315 130 I HN 0.682 nan 8.210 nan 0.000 0.448 131 H N 2.783 121.876 119.070 0.039 0.000 2.681 131 H HA 0.221 4.777 4.556 0.000 0.000 0.268 131 H C -0.437 174.906 175.328 0.026 0.000 0.967 131 H CA 0.151 56.223 56.048 0.040 0.000 1.233 131 H CB 0.590 30.370 29.762 0.030 0.000 1.445 131 H HN 0.529 nan 8.280 nan 0.000 0.494 132 D N 0.154 120.622 120.400 0.114 0.000 2.168 132 D HA 0.347 4.987 4.640 0.000 0.000 0.246 132 D C 0.978 177.300 176.300 0.037 0.000 1.050 132 D CA -0.054 53.989 54.000 0.071 0.000 0.857 132 D CB 2.084 42.921 40.800 0.062 0.000 1.169 132 D HN 0.081 nan 8.370 nan 0.000 0.453 133 A N 2.315 125.168 122.820 0.055 0.000 1.940 133 A HA -0.227 4.093 4.320 0.000 0.000 0.219 133 A C 1.739 179.438 177.584 0.190 0.000 1.176 133 A CA 1.397 53.504 52.037 0.117 0.000 0.631 133 A CB -0.445 18.629 19.000 0.124 0.000 0.814 133 A HN 0.691 nan 8.150 nan 0.000 0.446 134 E N -0.711 119.539 120.200 0.084 0.000 2.085 134 E HA -0.256 4.094 4.350 0.000 0.000 0.194 134 E C 2.066 178.715 176.600 0.081 0.000 0.994 134 E CA 1.464 57.906 56.400 0.069 0.000 0.801 134 E CB -0.139 29.573 29.700 0.020 0.000 0.743 134 E HN 0.861 nan 8.360 nan 0.000 0.453 135 E N 0.696 120.922 120.200 0.044 0.000 2.106 135 E HA -0.201 4.149 4.350 0.000 0.000 0.192 135 E C 2.147 178.738 176.600 -0.015 0.000 0.984 135 E CA 0.607 57.017 56.400 0.016 0.000 0.806 135 E CB -0.011 29.693 29.700 0.007 0.000 0.750 135 E HN 0.138 nan 8.360 nan 0.000 0.458 136 L N 0.032 121.214 121.223 -0.067 0.000 2.083 136 L HA -0.083 4.257 4.340 0.000 0.000 0.209 136 L C 1.627 178.313 176.870 -0.307 0.000 1.083 136 L CA 1.684 56.382 54.840 -0.236 0.000 0.752 136 L CB -0.405 41.370 42.059 -0.473 0.000 0.899 136 L HN 0.158 nan 8.230 nan 0.000 0.433 137 F N -0.730 119.142 119.950 -0.130 0.000 2.780 137 F HA 0.121 4.648 4.527 0.000 0.000 0.299 137 F C 1.090 176.853 175.800 -0.061 0.000 1.146 137 F CA -0.210 57.724 58.000 -0.110 0.000 1.428 137 F CB -0.466 38.446 39.000 -0.147 0.000 1.115 137 F HN 0.127 nan 8.300 nan 0.000 0.583 138 N N 1.620 120.365 118.700 0.075 0.000 2.420 138 N HA 0.058 4.798 4.740 0.000 0.000 0.262 138 N C -1.984 173.542 175.510 0.027 0.000 1.144 138 N CA -1.733 51.346 53.050 0.048 0.000 0.952 138 N CB 1.297 39.803 38.487 0.031 0.000 1.081 138 N HN -0.083 nan 8.380 nan 0.000 0.480 139 P HA -0.028 nan 4.420 nan 0.000 0.222 139 P C 0.529 177.844 177.300 0.024 0.000 1.147 139 P CA 0.879 63.996 63.100 0.028 0.000 0.790 139 P CB 0.373 32.093 31.700 0.032 0.000 0.780 140 N N -0.520 118.192 118.700 0.021 0.000 2.457 140 N HA -0.002 4.738 4.740 0.000 0.000 0.180 140 N C 0.670 176.192 175.510 0.021 0.000 1.050 140 N CA 0.376 53.437 53.050 0.019 0.000 0.906 140 N CB -0.305 38.189 38.487 0.013 0.000 0.968 140 N HN 0.050 nan 8.380 nan 0.000 0.445 141 A N 1.364 124.195 122.820 0.019 0.000 2.310 141 A HA 0.385 4.705 4.320 0.000 0.000 0.300 141 A C 0.153 177.758 177.584 0.034 0.000 1.269 141 A CA -0.409 51.640 52.037 0.020 0.000 0.909 141 A CB 0.352 19.356 19.000 0.007 0.000 1.144 141 A HN -0.060 nan 8.150 nan 0.000 0.540 142 V N 3.975 123.927 119.914 0.064 0.000 2.455 142 V HA 0.154 4.274 4.120 0.000 0.000 0.273 142 V C 0.314 176.472 176.094 0.107 0.000 1.045 142 V CA -0.089 62.270 62.300 0.098 0.000 0.976 142 V CB 0.674 32.600 31.823 0.171 0.000 0.993 142 V HN 0.850 nan 8.190 nan 0.000 0.475 143 K N 3.332 123.770 120.400 0.064 0.000 2.098 143 K HA 0.751 5.071 4.320 0.000 0.000 0.261 143 K C -0.717 175.868 176.600 -0.025 0.000 0.987 143 K CA -0.353 55.957 56.287 0.038 0.000 0.916 143 K CB 1.912 34.438 32.500 0.043 0.000 1.039 143 K HN 0.443 nan 8.250 nan 0.000 0.455 144 V N 3.314 123.166 119.914 -0.103 0.000 2.932 144 V HA 0.685 4.805 4.120 0.000 0.000 0.307 144 V C -2.196 173.734 176.094 -0.274 0.000 1.147 144 V CA -0.922 61.177 62.300 -0.334 0.000 0.951 144 V CB 1.691 33.203 31.823 -0.517 0.000 1.031 144 V HN 0.560 nan 8.190 nan 0.000 0.426 145 L N 3.682 124.718 121.223 -0.312 0.000 2.422 145 L HA 0.997 5.337 4.340 0.000 0.000 0.264 145 L C -0.024 176.699 176.870 -0.245 0.000 0.984 145 L CA -0.329 54.375 54.840 -0.227 0.000 0.819 145 L CB 1.413 43.386 42.059 -0.144 0.000 1.330 145 L HN 0.817 nan 8.230 nan 0.000 0.410 146 T N -2.539 111.883 114.554 -0.220 0.000 2.883 146 T HA 0.815 5.165 4.350 0.000 0.000 0.284 146 T C -0.410 174.205 174.700 -0.141 0.000 1.041 146 T CA -0.470 61.509 62.100 -0.203 0.000 1.007 146 T CB 1.782 70.480 68.868 -0.283 0.000 1.220 146 T HN 0.815 nan 8.240 nan 0.000 0.552 147 D N -0.513 119.824 120.400 -0.106 0.000 2.511 147 D HA 0.214 4.854 4.640 0.000 0.000 0.276 147 D C 1.469 177.705 176.300 -0.108 0.000 1.220 147 D CA -0.846 53.113 54.000 -0.068 0.000 1.077 147 D CB 0.512 41.314 40.800 0.005 0.000 1.126 147 D HN 0.796 nan 8.370 nan 0.000 0.583 148 K N -0.894 119.461 120.400 -0.074 0.000 2.211 148 K HA -0.176 4.144 4.320 0.000 0.000 0.204 148 K C 0.194 176.723 176.600 -0.119 0.000 1.047 148 K CA 1.408 57.646 56.287 -0.081 0.000 0.935 148 K CB -0.268 32.207 32.500 -0.042 0.000 0.728 148 K HN 0.264 nan 8.250 nan 0.000 0.452 149 D N -0.172 120.130 120.400 -0.163 0.000 2.339 149 D HA 0.075 4.715 4.640 0.000 0.000 0.217 149 D C 1.074 177.055 176.300 -0.530 0.000 1.050 149 D CA 0.899 54.727 54.000 -0.286 0.000 0.856 149 D CB 1.011 41.634 40.800 -0.295 0.000 0.922 149 D HN 0.568 nan 8.370 nan 0.000 0.518 150 G N 0.645 109.151 108.800 -0.491 0.000 2.234 150 G HA2 -0.273 3.687 3.960 0.000 0.000 0.235 150 G HA3 -0.273 3.687 3.960 0.000 0.000 0.235 150 G C 0.178 174.684 174.900 -0.657 0.000 0.997 150 G CA -0.447 44.228 45.100 -0.708 0.000 0.623 150 G HN 0.382 nan 8.290 nan 0.000 0.514 151 Y N 1.287 121.455 120.300 -0.220 0.000 2.632 151 Y HA 0.321 4.871 4.550 0.000 0.000 0.329 151 Y C 1.422 177.227 175.900 -0.159 0.000 1.174 151 Y CA -0.629 57.393 58.100 -0.129 0.000 1.469 151 Y CB 0.794 39.242 38.460 -0.019 0.000 1.242 151 Y HN 0.056 nan 8.280 nan 0.000 0.540 152 V N 6.151 126.064 119.914 -0.002 0.000 2.599 152 V HA -0.150 3.970 4.120 0.000 0.000 0.300 152 V C 1.094 177.160 176.094 -0.047 0.000 1.034 152 V CA 0.383 62.599 62.300 -0.139 0.000 1.115 152 V CB 0.433 32.109 31.823 -0.245 0.000 0.934 152 V HN 0.848 nan 8.190 nan 0.000 0.485 153 L N 3.982 125.156 121.223 -0.082 0.000 2.130 153 L HA 0.218 4.558 4.340 0.000 0.000 0.200 153 L C 0.244 177.183 176.870 0.115 0.000 1.075 153 L CA 1.112 55.956 54.840 0.008 0.000 0.768 153 L CB 0.031 42.084 42.059 -0.010 0.000 0.933 153 L HN 0.645 nan 8.230 nan 0.000 0.451 154 Y N -1.416 118.794 120.300 -0.150 0.000 2.624 154 Y HA 0.465 5.015 4.550 0.000 0.000 0.334 154 Y C -1.646 174.142 175.900 -0.187 0.000 1.155 154 Y CA -1.915 56.143 58.100 -0.070 0.000 1.046 154 Y CB 1.421 39.876 38.460 -0.008 0.000 1.316 154 Y HN -0.204 nan 8.280 nan 0.000 0.457 155 F N 2.509 122.018 119.950 -0.736 0.000 2.495 155 F HA 0.720 5.247 4.527 0.000 0.000 0.327 155 F C 0.052 175.305 175.800 -0.912 0.000 1.103 155 F CA -0.435 57.212 58.000 -0.589 0.000 0.949 155 F CB 2.246 40.999 39.000 -0.411 0.000 1.142 155 F HN 0.374 nan 8.300 nan 0.000 0.457 156 S N 1.688 117.227 115.700 -0.267 0.000 2.567 156 S HA 0.425 4.895 4.470 0.000 0.000 0.270 156 S C 0.131 174.722 174.600 -0.015 0.000 1.152 156 S CA -0.783 57.312 58.200 -0.174 0.000 0.835 156 S CB 1.481 64.661 63.200 -0.034 0.000 1.115 156 S HN 0.736 nan 8.310 nan 0.000 0.459 157 R N 0.841 121.353 120.500 0.019 0.000 2.276 157 R HA 0.198 4.538 4.340 0.000 0.000 0.196 157 R C 0.780 177.097 176.300 0.028 0.000 0.961 157 R CA 0.119 56.236 56.100 0.029 0.000 1.024 157 R CB 0.067 30.387 30.300 0.034 0.000 0.940 157 R HN 0.462 nan 8.270 nan 0.000 0.480 158 S N 0.358 116.089 115.700 0.052 0.000 2.603 158 S HA 0.125 4.595 4.470 0.000 0.000 0.268 158 S C 0.305 174.923 174.600 0.029 0.000 1.317 158 S CA -0.576 57.658 58.200 0.056 0.000 1.012 158 S CB 1.054 64.317 63.200 0.105 0.000 0.926 158 S HN -0.077 nan 8.310 nan 0.000 0.539 159 V N 5.881 125.791 119.914 -0.007 0.000 2.364 159 V HA 0.241 4.361 4.120 0.000 0.000 0.252 159 V C 0.204 176.389 176.094 0.151 0.000 1.075 159 V CA 0.254 62.515 62.300 -0.064 0.000 1.033 159 V CB -1.389 30.265 31.823 -0.280 0.000 1.116 159 V HN 0.595 nan 8.190 nan 0.000 0.488 160 I N 3.725 124.409 120.570 0.189 0.000 2.686 160 I HA 0.727 4.897 4.170 0.000 0.000 0.295 160 I C -2.724 173.532 176.117 0.231 0.000 1.114 160 I CA -2.544 58.893 61.300 0.228 0.000 1.038 160 I CB 2.912 41.008 38.000 0.161 0.000 1.238 160 I HN 0.255 nan 8.210 nan 0.000 0.420 161 P HA 0.083 nan 4.420 nan 0.000 0.274 161 P C -1.382 176.098 177.300 0.300 0.000 1.231 161 P CA 0.072 63.234 63.100 0.103 0.000 0.790 161 P CB 0.724 32.374 31.700 -0.083 0.000 0.951 162 Y N 1.615 121.999 120.300 0.140 0.000 2.402 162 Y HA 0.131 4.681 4.550 0.000 0.000 0.333 162 Y C 0.449 176.362 175.900 0.022 0.000 1.076 162 Y CA 0.005 58.222 58.100 0.196 0.000 1.299 162 Y CB 0.212 38.767 38.460 0.158 0.000 1.197 162 Y HN 0.251 nan 8.280 nan 0.000 0.517 163 D N 6.630 126.640 120.400 -0.650 0.000 2.479 163 D HA 0.096 4.736 4.640 0.000 0.000 0.218 163 D C 1.107 176.852 176.300 -0.925 0.000 1.131 163 D CA -0.093 53.383 54.000 -0.873 0.000 0.916 163 D CB 0.435 40.390 40.800 -1.409 0.000 1.022 163 D HN 0.660 nan 8.370 nan 0.000 0.515 164 R N 2.915 123.181 120.500 -0.389 0.000 2.080 164 R HA -0.150 4.191 4.340 0.000 0.000 0.236 164 R C 0.377 176.611 176.300 -0.110 0.000 1.137 164 R CA 1.432 57.466 56.100 -0.110 0.000 0.943 164 R CB -0.154 30.228 30.300 0.136 0.000 0.846 164 R HN 0.400 nan 8.270 nan 0.000 0.431 165 D N -0.022 120.304 120.400 -0.123 0.000 2.310 165 D HA -0.126 4.514 4.640 0.000 0.000 0.212 165 D C 1.735 177.982 176.300 -0.090 0.000 0.965 165 D CA 0.865 54.819 54.000 -0.076 0.000 0.879 165 D CB 0.040 40.802 40.800 -0.063 0.000 0.921 165 D HN 0.458 nan 8.370 nan 0.000 0.510 166 Q N -1.219 118.460 119.800 -0.201 0.000 2.394 166 Q HA 0.022 4.362 4.340 0.000 0.000 0.218 166 Q C 0.140 176.210 176.000 0.117 0.000 0.907 166 Q CA 0.071 55.812 55.803 -0.104 0.000 0.919 166 Q CB 0.351 28.973 28.738 -0.192 0.000 1.051 166 Q HN -0.035 nan 8.270 nan 0.000 0.538 170 L N 2.397 123.672 121.223 0.086 0.000 2.660 170 L HA 0.013 4.353 4.340 0.000 0.000 0.272 170 L C 1.705 178.586 176.870 0.019 0.000 1.194 170 L CA 1.077 55.955 54.840 0.063 0.000 0.945 170 L CB 0.676 42.772 42.059 0.062 0.000 1.212 170 L HN 0.238 nan 8.230 nan 0.000 0.490 171 Q N 2.778 122.586 119.800 0.013 0.000 2.123 171 Q HA -0.036 4.304 4.340 0.000 0.000 0.196 171 Q C -0.387 175.600 176.000 -0.021 0.000 0.958 171 Q CA 1.143 56.945 55.803 -0.001 0.000 0.841 171 Q CB 0.419 29.160 28.738 0.004 0.000 0.915 171 Q HN 0.833 nan 8.270 nan 0.000 0.455 172 D N -0.924 119.460 120.400 -0.025 0.000 2.686 172 D HA 0.205 4.845 4.640 0.000 0.000 0.249 172 D C 0.497 176.756 176.300 -0.067 0.000 1.260 172 D CA -0.247 53.726 54.000 -0.044 0.000 0.910 172 D CB 1.981 42.763 40.800 -0.029 0.000 1.323 172 D HN -0.151 nan 8.370 nan 0.000 0.561 173 V N 3.418 123.261 119.914 -0.119 0.000 2.867 173 V HA -0.185 3.935 4.120 0.000 0.000 0.260 173 V C 1.929 177.945 176.094 -0.130 0.000 1.099 173 V CA 1.559 63.744 62.300 -0.190 0.000 1.122 173 V CB -0.504 31.143 31.823 -0.293 0.000 0.708 173 V HN 0.654 nan 8.190 nan 0.000 0.490 174 Q N -0.215 119.537 119.800 -0.081 0.000 2.398 174 Q HA -0.025 4.315 4.340 0.000 0.000 0.204 174 Q C 1.999 177.985 176.000 -0.023 0.000 0.932 174 Q CA 0.444 56.217 55.803 -0.050 0.000 0.916 174 Q CB 0.037 28.750 28.738 -0.041 0.000 1.024 174 Q HN 0.524 nan 8.270 nan 0.000 0.504 175 K N 1.029 121.419 120.400 -0.017 0.000 2.504 175 K HA 0.112 4.432 4.320 0.000 0.000 0.199 175 K C -0.617 175.999 176.600 0.026 0.000 1.028 175 K CA -0.108 56.181 56.287 0.004 0.000 1.164 175 K CB 0.486 32.988 32.500 0.003 0.000 0.877 175 K HN -0.069 nan 8.250 nan 0.000 0.508 176 V N 2.397 122.328 119.914 0.028 0.000 2.488 176 V HA 0.067 4.187 4.120 0.000 0.000 0.277 176 V C -0.183 175.966 176.094 0.092 0.000 1.046 176 V CA -0.313 62.037 62.300 0.084 0.000 0.986 176 V CB 1.143 33.018 31.823 0.085 0.000 0.989 176 V HN 0.236 nan 8.190 nan 0.000 0.475 177 Q N 5.192 125.058 119.800 0.110 0.000 2.401 177 Q HA 0.468 4.808 4.340 0.000 0.000 0.260 177 Q C -0.936 175.139 176.000 0.125 0.000 1.034 177 Q CA -0.228 55.632 55.803 0.095 0.000 0.737 177 Q CB 1.076 29.853 28.738 0.065 0.000 1.227 177 Q HN 0.719 nan 8.270 nan 0.000 0.488 178 L N 2.088 123.397 121.223 0.143 0.000 2.461 178 L HA 0.294 4.634 4.340 0.000 0.000 0.272 178 L C 0.525 177.511 176.870 0.193 0.000 1.197 178 L CA -0.184 54.766 54.840 0.183 0.000 0.836 178 L CB 0.570 42.697 42.059 0.114 0.000 1.105 178 L HN 0.748 nan 8.230 nan 0.000 0.477 179 S N -0.236 115.610 115.700 0.243 0.000 2.646 179 S HA 0.221 4.691 4.470 0.000 0.000 0.276 179 S C -0.326 174.366 174.600 0.153 0.000 1.222 179 S CA -1.071 57.211 58.200 0.138 0.000 1.014 179 S CB 1.315 64.546 63.200 0.052 0.000 0.991 179 S HN 0.467 nan 8.310 nan 0.000 0.533 180 D N 1.338 121.779 120.400 0.070 0.000 2.597 180 D HA 0.428 5.068 4.640 0.000 0.000 0.228 180 D C 0.637 176.899 176.300 -0.064 0.000 1.120 180 D CA 0.253 54.276 54.000 0.038 0.000 1.083 180 D CB -0.163 40.654 40.800 0.030 0.000 1.116 180 D HN 0.691 nan 8.370 nan 0.000 0.487 181 A N 1.158 123.883 122.820 -0.159 0.000 2.704 181 A HA 0.132 4.452 4.320 0.000 0.000 0.260 181 A C -0.390 176.831 177.584 -0.605 0.000 1.144 181 A CA -0.342 51.454 52.037 -0.402 0.000 0.985 181 A CB 0.241 18.933 19.000 -0.514 0.000 1.256 181 A HN 0.222 nan 8.150 nan 0.000 0.598 182 Y N -0.262 119.997 120.300 -0.069 0.000 2.360 182 Y HA 0.727 5.277 4.550 0.000 0.000 0.337 182 Y C -0.160 175.679 175.900 -0.103 0.000 1.039 182 Y CA -0.880 57.173 58.100 -0.077 0.000 1.109 182 Y CB 1.442 39.865 38.460 -0.062 0.000 1.201 182 Y HN 0.061 nan 8.280 nan 0.000 0.458 183 L N 3.589 124.832 121.223 0.033 0.000 2.410 183 L HA 0.581 4.921 4.340 0.000 0.000 0.270 183 L C -0.458 176.421 176.870 0.015 0.000 0.983 183 L CA -0.909 53.921 54.840 -0.016 0.000 0.822 183 L CB 2.316 44.334 42.059 -0.069 0.000 1.285 183 L HN 0.550 nan 8.230 nan 0.000 0.409 184 R N 2.135 122.643 120.500 0.014 0.000 2.312 184 R HA 0.276 4.616 4.340 0.000 0.000 0.311 184 R C -0.510 175.838 176.300 0.080 0.000 1.004 184 R CA -0.538 55.587 56.100 0.041 0.000 0.902 184 R CB 0.839 31.145 30.300 0.011 0.000 1.073 184 R HN 0.673 nan 8.270 nan 0.000 0.457 185 H N 5.806 124.885 119.070 0.015 0.000 2.646 185 H HA 0.146 4.702 4.556 0.000 0.000 0.325 185 H C -0.274 175.040 175.328 -0.024 0.000 1.075 185 H CA -0.325 55.744 56.048 0.035 0.000 1.421 185 H CB 0.685 30.552 29.762 0.175 0.000 1.461 185 H HN 0.496 nan 8.280 nan 0.000 0.525 186 I N 3.682 124.016 120.570 -0.395 0.000 2.428 186 I HA 0.051 4.221 4.170 0.000 0.000 0.289 186 I C 1.238 176.890 176.117 -0.775 0.000 1.019 186 I CA -0.308 60.740 61.300 -0.420 0.000 1.351 186 I CB 1.317 39.158 38.000 -0.265 0.000 1.412 186 I HN 0.744 nan 8.210 nan 0.000 0.513 187 G N 8.031 116.528 108.800 -0.504 0.000 3.008 187 G HA2 0.309 4.269 3.960 0.000 0.000 0.272 187 G HA3 0.309 4.269 3.960 0.000 0.000 0.272 187 G C -0.183 174.437 174.900 -0.467 0.000 0.764 187 G CA 0.129 44.932 45.100 -0.496 0.000 2.029 187 G HN 0.405 nan 8.290 nan 0.000 0.587 188 I N 1.187 121.325 120.570 -0.720 0.000 2.644 188 I HA 0.559 4.729 4.170 0.000 0.000 0.291 188 I C -1.795 173.937 176.117 -0.643 0.000 1.180 188 I CA -1.016 60.001 61.300 -0.472 0.000 1.040 188 I CB 2.206 40.046 38.000 -0.266 0.000 1.255 188 I HN 0.274 nan 8.210 nan 0.000 0.422 189 Y N 5.057 125.242 120.300 -0.192 0.000 2.524 189 Y HA 0.760 5.310 4.550 0.000 0.000 0.347 189 Y C 0.078 175.728 175.900 -0.417 0.000 1.005 189 Y CA -0.901 56.982 58.100 -0.362 0.000 1.025 189 Y CB 2.208 40.258 38.460 -0.684 0.000 1.275 189 Y HN 0.621 nan 8.280 nan 0.000 0.460 190 A N 3.210 125.914 122.820 -0.193 0.000 2.330 190 A HA 0.872 5.192 4.320 0.000 0.000 0.313 190 A C -1.637 175.951 177.584 0.006 0.000 1.124 190 A CA -0.649 51.347 52.037 -0.068 0.000 0.774 190 A CB 0.349 19.335 19.000 -0.023 0.000 1.198 190 A HN 0.812 nan 8.150 nan 0.000 0.465 191 Y N -0.157 120.219 120.300 0.127 0.000 2.521 191 Y HA 0.579 5.129 4.550 0.000 0.000 0.328 191 Y C -0.191 175.796 175.900 0.145 0.000 1.151 191 Y CA -1.541 56.641 58.100 0.136 0.000 1.054 191 Y CB 0.998 39.615 38.460 0.262 0.000 1.338 191 Y HN 0.627 nan 8.280 nan 0.000 0.453 192 R N 1.034 121.710 120.500 0.294 0.000 2.643 192 R HA 0.315 4.655 4.340 0.000 0.000 0.270 192 R C 1.100 177.467 176.300 0.111 0.000 1.061 192 R CA 0.539 56.748 56.100 0.182 0.000 1.107 192 R CB 0.951 31.337 30.300 0.143 0.000 0.999 192 R HN 0.942 nan 8.270 nan 0.000 0.460 193 A N 2.777 125.632 122.820 0.059 0.000 1.927 193 A HA -0.212 4.108 4.320 0.000 0.000 0.220 193 A C 2.177 179.737 177.584 -0.040 0.000 1.185 193 A CA 2.184 54.213 52.037 -0.013 0.000 0.639 193 A CB -1.168 17.833 19.000 0.003 0.000 0.820 193 A HN 0.951 nan 8.150 nan 0.000 0.451 194 G N -1.892 106.914 108.800 0.009 0.000 2.422 194 G HA2 -0.191 3.770 3.960 0.000 0.000 0.218 194 G HA3 -0.191 3.770 3.960 0.000 0.000 0.218 194 G C 1.407 176.295 174.900 -0.021 0.000 1.146 194 G CA 1.098 46.194 45.100 -0.007 0.000 0.769 194 G HN 0.510 nan 8.290 nan 0.000 0.547 195 F N 1.310 121.204 119.950 -0.093 0.000 2.259 195 F HA 0.150 4.677 4.527 0.000 0.000 0.298 195 F C 2.394 178.076 175.800 -0.197 0.000 1.088 195 F CA 0.518 58.454 58.000 -0.107 0.000 1.358 195 F CB -0.041 38.969 39.000 0.017 0.000 1.040 195 F HN 0.086 nan 8.300 nan 0.000 0.505 196 I N 0.170 120.542 120.570 -0.330 0.000 2.226 196 I HA -0.316 3.855 4.170 0.000 0.000 0.245 196 I C 2.261 178.166 176.117 -0.355 0.000 1.100 196 I CA 1.367 62.371 61.300 -0.493 0.000 1.374 196 I CB -0.520 37.165 38.000 -0.526 0.000 1.057 196 I HN 0.062 nan 8.210 nan 0.000 0.413 197 K N 0.273 120.505 120.400 -0.281 0.000 2.097 197 K HA -0.257 4.063 4.320 0.000 0.000 0.206 197 K C 2.168 178.567 176.600 -0.334 0.000 1.049 197 K CA 1.398 57.545 56.287 -0.233 0.000 0.933 197 K CB -0.197 32.204 32.500 -0.165 0.000 0.717 197 K HN 0.148 nan 8.250 nan 0.000 0.442 198 Q N 0.552 120.055 119.800 -0.494 0.000 2.119 198 Q HA -0.197 4.143 4.340 0.000 0.000 0.201 198 Q C 1.790 177.136 176.000 -1.091 0.000 0.972 198 Q CA 1.466 56.806 55.803 -0.772 0.000 0.847 198 Q CB -0.478 27.746 28.738 -0.856 0.000 0.903 198 Q HN 0.401 nan 8.270 nan 0.000 0.433 199 Y N 0.273 119.931 120.300 -1.070 0.000 2.081 199 Y HA -0.238 4.312 4.550 0.000 0.000 0.280 199 Y C 1.914 177.632 175.900 -0.303 0.000 1.163 199 Y CA 2.426 60.106 58.100 -0.700 0.000 1.135 199 Y CB -0.284 37.881 38.460 -0.491 0.000 0.970 199 Y HN 0.103 nan 8.280 nan 0.000 0.498 200 V N -1.522 118.327 119.914 -0.108 0.000 3.305 200 V HA -0.127 3.993 4.120 0.000 0.000 0.269 200 V C 1.720 177.743 176.094 -0.120 0.000 1.157 200 V CA 1.413 63.679 62.300 -0.057 0.000 1.157 200 V CB -0.471 31.362 31.823 0.017 0.000 0.772 200 V HN 0.428 nan 8.190 nan 0.000 0.498 201 Q N -0.875 118.784 119.800 -0.235 0.000 2.269 201 Q HA 0.036 4.376 4.340 0.000 0.000 0.201 201 Q C 0.667 176.621 176.000 -0.077 0.000 0.946 201 Q CA 0.357 56.052 55.803 -0.180 0.000 0.877 201 Q CB 0.073 28.654 28.738 -0.260 0.000 0.963 201 Q HN 0.760 nan 8.270 nan 0.000 0.472 202 W N 0.925 122.119 121.300 -0.176 0.000 2.184 202 W HA 0.388 5.048 4.660 0.000 0.000 0.338 202 W C 0.404 176.825 176.519 -0.163 0.000 1.257 202 W CA -1.428 55.815 57.345 -0.171 0.000 1.243 202 W CB 0.087 29.402 29.460 -0.243 0.000 1.122 202 W HN -0.118 nan 8.180 nan 0.000 0.585 203 A N 4.057 126.961 122.820 0.139 0.000 2.340 203 A HA 0.541 4.861 4.320 0.000 0.000 0.268 203 A C -2.169 175.412 177.584 -0.005 0.000 1.100 203 A CA -1.299 50.765 52.037 0.045 0.000 0.803 203 A CB -0.337 18.687 19.000 0.041 0.000 1.043 203 A HN 0.293 nan 8.150 nan 0.000 0.488 204 P HA 0.152 nan 4.420 nan 0.000 0.266 204 P C 0.106 177.362 177.300 -0.073 0.000 1.193 204 P CA 0.465 63.543 63.100 -0.037 0.000 0.770 204 P CB 0.572 32.266 31.700 -0.010 0.000 0.836 205 T N -1.444 113.039 114.554 -0.118 0.000 2.940 205 T HA 0.255 4.605 4.350 0.000 0.000 0.288 205 T C 0.919 175.500 174.700 -0.198 0.000 1.033 205 T CA -0.607 61.350 62.100 -0.238 0.000 1.033 205 T CB 1.559 70.168 68.868 -0.431 0.000 1.079 205 T HN 0.414 nan 8.240 nan 0.000 0.496 206 Q N 0.330 119.985 119.800 -0.242 0.000 2.123 206 Q HA 0.001 4.341 4.340 0.000 0.000 0.199 206 Q C 1.891 177.812 176.000 -0.132 0.000 0.966 206 Q CA 0.748 56.462 55.803 -0.149 0.000 0.845 206 Q CB -0.180 28.479 28.738 -0.131 0.000 0.907 206 Q HN 0.792 nan 8.270 nan 0.000 0.439 207 L N 1.166 122.261 121.223 -0.213 0.000 2.012 207 L HA -0.243 4.097 4.340 0.000 0.000 0.210 207 L C 2.556 179.410 176.870 -0.026 0.000 1.073 207 L CA 2.304 57.083 54.840 -0.101 0.000 0.748 207 L CB -0.511 41.473 42.059 -0.125 0.000 0.891 207 L HN 0.498 nan 8.230 nan 0.000 0.431 208 E N -1.092 119.080 120.200 -0.048 0.000 2.150 208 E HA -0.234 4.116 4.350 0.000 0.000 0.193 208 E C 1.551 178.156 176.600 0.009 0.000 0.985 208 E CA 1.247 57.649 56.400 0.003 0.000 0.814 208 E CB -0.318 29.394 29.700 0.019 0.000 0.752 208 E HN 0.514 nan 8.360 nan 0.000 0.466 209 N N 0.638 119.332 118.700 -0.010 0.000 2.354 209 N HA 0.014 4.754 4.740 0.000 0.000 0.179 209 N C 1.947 177.462 175.510 0.008 0.000 1.021 209 N CA 0.581 53.632 53.050 0.001 0.000 0.887 209 N CB 0.060 38.542 38.487 -0.010 0.000 0.974 209 N HN 0.265 nan 8.380 nan 0.000 0.437 210 L N 1.161 122.389 121.223 0.007 0.000 2.023 210 L HA -0.049 4.291 4.340 0.000 0.000 0.205 210 L C 2.121 179.012 176.870 0.035 0.000 1.073 210 L CA 1.049 55.901 54.840 0.020 0.000 0.745 210 L CB -0.215 41.858 42.059 0.024 0.000 0.900 210 L HN 0.052 nan 8.230 nan 0.000 0.435 211 E N -0.131 120.097 120.200 0.046 0.000 2.216 211 E HA -0.097 4.253 4.350 0.000 0.000 0.192 211 E C 0.014 176.635 176.600 0.034 0.000 0.988 211 E CA 0.204 56.633 56.400 0.048 0.000 0.834 211 E CB 0.275 30.008 29.700 0.055 0.000 0.772 211 E HN 0.180 nan 8.360 nan 0.000 0.479 212 K N -0.410 120.009 120.400 0.031 0.000 3.203 212 K HA -0.152 4.168 4.320 0.000 0.000 0.270 212 K C -0.788 175.833 176.600 0.034 0.000 1.132 212 K CA 0.437 56.744 56.287 0.033 0.000 0.794 212 K CB -2.165 30.355 32.500 0.033 0.000 1.270 212 K HN 0.156 nan 8.250 nan 0.000 0.491 213 L N 1.105 122.344 121.223 0.027 0.000 2.427 213 L HA 0.195 4.535 4.340 0.000 0.000 0.264 213 L C 1.752 178.632 176.870 0.017 0.000 0.989 213 L CA -0.643 54.201 54.840 0.007 0.000 0.865 213 L CB 1.505 43.540 42.059 -0.041 0.000 1.209 213 L HN 0.196 nan 8.230 nan 0.000 0.430 214 E N 2.511 122.735 120.200 0.041 0.000 2.171 214 E HA -0.296 4.054 4.350 0.000 0.000 0.197 214 E C 1.204 177.870 176.600 0.110 0.000 0.997 214 E CA 1.378 57.838 56.400 0.099 0.000 0.810 214 E CB 0.034 29.757 29.700 0.038 0.000 0.738 214 E HN 0.779 nan 8.360 nan 0.000 0.467 215 Q N 1.358 121.116 119.800 -0.070 0.000 2.437 215 Q HA -0.074 4.266 4.340 0.000 0.000 0.210 215 Q C 2.112 178.119 176.000 0.012 0.000 0.972 215 Q CA 0.822 56.552 55.803 -0.121 0.000 0.903 215 Q CB -0.372 28.084 28.738 -0.471 0.000 0.967 215 Q HN 0.446 nan 8.270 nan 0.000 0.486 216 L N 0.463 121.707 121.223 0.034 0.000 2.376 216 L HA 0.021 4.361 4.340 0.000 0.000 0.219 216 L C 2.761 179.719 176.870 0.146 0.000 1.133 216 L CA 0.686 55.598 54.840 0.121 0.000 0.816 216 L CB -0.389 41.740 42.059 0.116 0.000 0.933 216 L HN 0.224 nan 8.230 nan 0.000 0.449 217 R N 0.168 120.749 120.500 0.135 0.000 2.115 217 R HA -0.113 4.227 4.340 0.000 0.000 0.230 217 R C 2.112 178.416 176.300 0.007 0.000 1.111 217 R CA 1.093 57.224 56.100 0.051 0.000 0.976 217 R CB 0.028 30.295 30.300 -0.054 0.000 0.870 217 R HN 0.158 nan 8.270 nan 0.000 0.445 218 V N 1.378 121.413 119.914 0.202 0.000 2.270 218 V HA -0.245 3.875 4.120 0.000 0.000 0.245 218 V C 2.401 178.549 176.094 0.090 0.000 1.043 218 V CA 1.654 64.104 62.300 0.250 0.000 1.014 218 V CB -0.454 31.672 31.823 0.505 0.000 0.645 218 V HN 0.318 nan 8.190 nan 0.000 0.447 219 L N -1.325 119.998 121.223 0.166 0.000 2.046 219 L HA -0.211 4.129 4.340 0.000 0.000 0.208 219 L C 2.538 179.446 176.870 0.063 0.000 1.077 219 L CA 1.898 56.828 54.840 0.150 0.000 0.747 219 L CB -0.710 41.503 42.059 0.257 0.000 0.896 219 L HN 0.373 nan 8.230 nan 0.000 0.432 220 Y N 1.081 121.350 120.300 -0.052 0.000 2.256 220 Y HA -0.199 4.351 4.550 0.000 0.000 0.288 220 Y C 2.025 177.790 175.900 -0.226 0.000 1.155 220 Y CA 1.385 59.418 58.100 -0.111 0.000 1.203 220 Y CB -0.176 38.217 38.460 -0.112 0.000 0.980 220 Y HN 0.210 nan 8.280 nan 0.000 0.530 221 N N 0.025 118.486 118.700 -0.398 0.000 2.322 221 N HA 0.097 4.837 4.740 0.000 0.000 0.216 221 N C 0.935 176.209 175.510 -0.394 0.000 1.144 221 N CA 0.848 53.519 53.050 -0.631 0.000 0.830 221 N CB -0.003 37.654 38.487 -1.385 0.000 1.034 221 N HN 0.492 nan 8.380 nan 0.000 0.484 222 G N 1.396 110.050 108.800 -0.243 0.000 2.198 222 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 222 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 222 G C -0.013 174.875 174.900 -0.020 0.000 1.025 222 G CA 0.302 45.332 45.100 -0.117 0.000 0.769 222 G HN 0.391 nan 8.290 nan 0.000 0.507 223 E N -0.238 119.980 120.200 0.029 0.000 2.197 223 E HA 0.599 4.949 4.350 0.000 0.000 0.281 223 E C 0.658 177.332 176.600 0.123 0.000 0.995 223 E CA -0.994 55.505 56.400 0.165 0.000 0.808 223 E CB 0.499 30.457 29.700 0.430 0.000 1.093 223 E HN 0.387 nan 8.360 nan 0.000 0.394 224 R N 4.104 124.639 120.500 0.059 0.000 2.490 224 R HA 0.289 4.629 4.340 0.000 0.000 0.280 224 R C -0.558 175.794 176.300 0.086 0.000 1.077 224 R CA -0.305 55.801 56.100 0.010 0.000 1.065 224 R CB 0.431 30.632 30.300 -0.165 0.000 1.003 224 R HN 0.476 nan 8.270 nan 0.000 0.470 225 I N 3.828 124.497 120.570 0.164 0.000 2.545 225 I HA 0.228 4.398 4.170 0.000 0.000 0.292 225 I C -0.396 175.896 176.117 0.291 0.000 1.040 225 I CA -0.584 60.858 61.300 0.237 0.000 1.068 225 I CB 1.534 39.724 38.000 0.317 0.000 1.251 225 I HN 0.693 nan 8.210 nan 0.000 0.424 226 H N 5.736 124.925 119.070 0.200 0.000 2.459 226 H HA 0.660 5.216 4.556 0.000 0.000 0.332 226 H C -1.690 173.635 175.328 -0.004 0.000 1.094 226 H CA -0.423 55.678 56.048 0.089 0.000 1.224 226 H CB 2.171 31.957 29.762 0.040 0.000 1.449 226 H HN 0.310 nan 8.280 nan 0.000 0.484 227 V N 5.214 124.756 119.914 -0.620 0.000 2.604 227 V HA 0.215 4.335 4.120 0.000 0.000 0.305 227 V C -0.141 175.633 176.094 -0.534 0.000 1.043 227 V CA -0.728 61.370 62.300 -0.338 0.000 0.888 227 V CB 1.985 33.680 31.823 -0.214 0.000 0.995 227 V HN 0.805 nan 8.190 nan 0.000 0.429 228 E N 3.054 123.137 120.200 -0.195 0.000 2.227 228 E HA 0.561 4.911 4.350 0.000 0.000 0.268 228 E C -1.392 175.165 176.600 -0.072 0.000 0.907 228 E CA -0.936 55.392 56.400 -0.119 0.000 0.786 228 E CB 2.052 31.798 29.700 0.076 0.000 1.191 228 E HN 0.539 nan 8.360 nan 0.000 0.411 229 L N 3.364 124.544 121.223 -0.072 0.000 2.360 229 L HA 0.492 4.832 4.340 0.000 0.000 0.276 229 L C -0.733 176.126 176.870 -0.019 0.000 1.121 229 L CA 0.313 55.124 54.840 -0.050 0.000 0.845 229 L CB 0.657 42.683 42.059 -0.055 0.000 1.143 229 L HN 0.618 nan 8.230 nan 0.000 0.452 230 A N 4.710 127.520 122.820 -0.016 0.000 2.311 230 A HA 0.753 5.073 4.320 0.000 0.000 0.334 230 A C -0.665 176.920 177.584 0.001 0.000 1.139 230 A CA -0.731 51.303 52.037 -0.005 0.000 0.830 230 A CB 0.902 19.894 19.000 -0.012 0.000 1.234 230 A HN 0.647 nan 8.150 nan 0.000 0.483 231 K N 0.689 121.094 120.400 0.008 0.000 2.207 231 K HA 0.503 4.823 4.320 0.000 0.000 0.255 231 K C -0.984 175.626 176.600 0.017 0.000 0.941 231 K CA -0.082 56.215 56.287 0.018 0.000 0.825 231 K CB 0.711 33.222 32.500 0.018 0.000 1.119 231 K HN 0.730 nan 8.250 nan 0.000 0.430 232 E N 0.926 121.143 120.200 0.027 0.000 3.375 232 E HA -0.202 4.148 4.350 0.000 0.000 0.160 232 E C 0.395 177.004 176.600 0.016 0.000 1.617 232 E CA 0.434 56.848 56.400 0.023 0.000 0.787 232 E CB -1.265 28.444 29.700 0.015 0.000 1.087 232 E HN 0.463 nan 8.360 nan 0.000 0.375 233 V N 3.465 123.391 119.914 0.020 0.000 2.221 233 V HA -0.145 3.975 4.120 0.000 0.000 0.244 233 V C -0.659 175.436 176.094 0.001 0.000 1.043 233 V CA 2.320 64.624 62.300 0.007 0.000 0.996 233 V CB -0.396 31.433 31.823 0.009 0.000 0.636 233 V HN 0.636 nan 8.190 nan 0.000 0.454 234 P HA 0.325 nan 4.420 nan 0.000 0.244 234 P C -0.048 177.257 177.300 0.007 0.000 1.191 234 P CA 1.147 64.253 63.100 0.011 0.000 0.829 234 P CB 0.465 32.170 31.700 0.009 0.000 1.008 235 A N 0.049 122.866 122.820 -0.004 0.000 2.401 235 A HA 0.662 4.982 4.320 0.000 0.000 0.310 235 A C -1.017 176.553 177.584 -0.022 0.000 1.075 235 A CA -0.558 51.473 52.037 -0.011 0.000 0.746 235 A CB 1.968 20.958 19.000 -0.017 0.000 1.277 235 A HN -0.131 nan 8.150 nan 0.000 0.425 236 V N 0.499 120.398 119.914 -0.025 0.000 2.760 236 V HA 0.763 4.883 4.120 0.000 0.000 0.309 236 V C 0.647 176.718 176.094 -0.038 0.000 1.077 236 V CA -0.048 62.228 62.300 -0.040 0.000 0.910 236 V CB 1.119 32.916 31.823 -0.044 0.000 1.008 236 V HN 2.288 nan 8.190 nan 0.000 0.424 237 G N 2.825 111.596 108.800 -0.049 0.000 3.396 237 G HA2 -0.025 3.935 3.960 0.000 0.000 0.570 237 G HA3 -0.025 3.935 3.960 0.000 0.000 0.570 237 G C -0.656 174.227 174.900 -0.029 0.000 0.746 237 G CA -0.066 45.010 45.100 -0.040 0.000 1.148 237 G HN 1.163 nan 8.290 nan 0.000 0.549 238 V N 3.929 123.826 119.914 -0.028 0.000 2.304 238 V HA 0.371 4.491 4.120 0.000 0.000 0.278 238 V C 0.172 176.253 176.094 -0.022 0.000 1.018 238 V CA -0.260 62.024 62.300 -0.027 0.000 0.814 238 V CB 1.522 33.323 31.823 -0.035 0.000 1.021 238 V HN 0.838 nan 8.190 nan 0.000 0.440 239 D N 1.789 122.178 120.400 -0.017 0.000 2.469 239 D HA 0.093 4.733 4.640 0.000 0.000 0.240 239 D C 1.100 177.389 176.300 -0.018 0.000 1.087 239 D CA 0.675 54.666 54.000 -0.015 0.000 0.876 239 D CB 1.444 42.240 40.800 -0.006 0.000 1.160 239 D HN 0.659 nan 8.370 nan 0.000 0.497 240 T N -2.533 112.011 114.554 -0.017 0.000 2.940 240 T HA 0.633 4.983 4.350 0.000 0.000 0.288 240 T C 1.241 175.929 174.700 -0.021 0.000 1.045 240 T CA -0.255 61.834 62.100 -0.017 0.000 1.018 240 T CB 2.357 71.218 68.868 -0.011 0.000 1.151 240 T HN -0.134 nan 8.240 nan 0.000 0.529 241 A N -0.004 122.804 122.820 -0.020 0.000 1.972 241 A HA -0.052 4.268 4.320 0.000 0.000 0.219 241 A C 2.185 179.759 177.584 -0.018 0.000 1.169 241 A CA 1.918 53.944 52.037 -0.020 0.000 0.635 241 A CB -1.103 17.887 19.000 -0.017 0.000 0.810 241 A HN 1.011 nan 8.150 nan 0.000 0.446 242 E N -0.093 120.099 120.200 -0.014 0.000 2.072 242 E HA -0.213 4.137 4.350 0.000 0.000 0.191 242 E C 1.096 177.687 176.600 -0.015 0.000 0.985 242 E CA 1.251 57.644 56.400 -0.013 0.000 0.801 242 E CB -0.125 29.569 29.700 -0.009 0.000 0.750 242 E HN 0.566 nan 8.360 nan 0.000 0.452 243 D N 0.700 121.090 120.400 -0.016 0.000 2.178 243 D HA -0.164 4.476 4.640 0.000 0.000 0.201 243 D C 1.989 178.273 176.300 -0.027 0.000 0.980 243 D CA 0.484 54.473 54.000 -0.019 0.000 0.842 243 D CB -0.147 40.641 40.800 -0.019 0.000 0.948 243 D HN 0.201 nan 8.370 nan 0.000 0.472 244 L N 1.387 122.593 121.223 -0.029 0.000 2.046 244 L HA -0.131 4.209 4.340 0.000 0.000 0.208 244 L C 1.928 178.777 176.870 -0.034 0.000 1.077 244 L CA 1.685 56.503 54.840 -0.037 0.000 0.747 244 L CB -0.365 41.674 42.059 -0.033 0.000 0.896 244 L HN -0.148 nan 8.230 nan 0.000 0.432 245 E N -0.506 119.680 120.200 -0.024 0.000 2.274 245 E HA -0.216 4.134 4.350 0.000 0.000 0.194 245 E C 2.063 178.652 176.600 -0.019 0.000 0.996 245 E CA 0.644 57.032 56.400 -0.020 0.000 0.840 245 E CB 0.012 29.703 29.700 -0.014 0.000 0.772 245 E HN 0.411 nan 8.360 nan 0.000 0.491 246 K N 0.980 121.368 120.400 -0.020 0.000 2.057 246 K HA -0.073 4.247 4.320 0.000 0.000 0.206 246 K C 1.949 178.535 176.600 -0.023 0.000 1.050 246 K CA 0.954 57.231 56.287 -0.017 0.000 0.935 246 K CB -0.239 32.252 32.500 -0.015 0.000 0.715 246 K HN -0.089 nan 8.250 nan 0.000 0.439 247 V N 1.147 121.040 119.914 -0.035 0.000 2.379 247 V HA -0.151 3.969 4.120 0.000 0.000 0.245 247 V C 2.324 178.391 176.094 -0.046 0.000 1.044 247 V CA 1.943 64.214 62.300 -0.049 0.000 1.036 247 V CB -0.480 31.296 31.823 -0.078 0.000 0.664 247 V HN 0.305 nan 8.190 nan 0.000 0.453 248 R N 0.257 120.732 120.500 -0.043 0.000 2.096 248 R HA -0.103 4.237 4.340 0.000 0.000 0.235 248 R C 2.409 178.699 176.300 -0.017 0.000 1.127 248 R CA 1.436 57.517 56.100 -0.031 0.000 0.968 248 R CB -0.541 29.744 30.300 -0.025 0.000 0.861 248 R HN 0.542 nan 8.270 nan 0.000 0.440 249 A N 1.319 124.130 122.820 -0.015 0.000 1.873 249 A HA -0.098 4.222 4.320 0.000 0.000 0.215 249 A C 2.098 179.678 177.584 -0.006 0.000 1.186 249 A CA 1.072 53.104 52.037 -0.009 0.000 0.616 249 A CB -0.438 18.557 19.000 -0.008 0.000 0.823 249 A HN 0.174 nan 8.150 nan 0.000 0.442 250 I N -0.397 120.168 120.570 -0.009 0.000 2.700 250 I HA -0.207 3.963 4.170 0.000 0.000 0.261 250 I C 1.992 178.108 176.117 -0.002 0.000 1.219 250 I CA 0.828 62.125 61.300 -0.005 0.000 1.463 250 I CB -0.211 37.785 38.000 -0.007 0.000 1.092 250 I HN 0.301 nan 8.210 nan 0.000 0.452 251 L N -0.135 121.086 121.223 -0.003 0.000 2.316 251 L HA 0.109 4.449 4.340 0.000 0.000 0.207 251 L C 2.781 179.656 176.870 0.009 0.000 1.070 251 L CA 0.597 55.441 54.840 0.007 0.000 0.820 251 L CB -0.441 41.624 42.059 0.010 0.000 0.992 251 L HN 0.126 nan 8.230 nan 0.000 0.466 252 A N 0.610 123.433 122.820 0.005 0.000 1.978 252 A HA -0.114 4.206 4.320 0.000 0.000 0.220 252 A C 1.837 179.424 177.584 0.005 0.000 1.170 252 A CA 1.505 53.545 52.037 0.006 0.000 0.636 252 A CB -0.555 18.447 19.000 0.002 0.000 0.810 252 A HN 0.331 nan 8.150 nan 0.000 0.448 253 A N 0.679 123.502 122.820 0.004 0.000 2.916 253 A HA 0.376 4.696 4.320 0.000 0.000 0.254 253 A C 0.371 177.958 177.584 0.005 0.000 1.544 253 A CA -0.374 51.665 52.037 0.003 0.000 1.224 253 A CB -1.204 17.797 19.000 0.001 0.000 1.012 253 A HN 0.558 nan 8.150 nan 0.000 0.636 254 N N 0.000 118.704 118.700 0.007 0.000 1.763 254 N HA 0.000 4.740 4.740 0.000 0.000 0.220 254 N CA 0.000 53.055 53.050 0.008 0.000 0.885 254 N CB 0.000 38.492 38.487 0.008 0.000 1.341 254 N HN 0.000 nan 8.380 nan 0.000 0.667