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 1z8x_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVLVTGFEP FGGEKINPTE RIAKDLDGIK IGDAQVFGRV LPVVFGKAKE DATA SEQUENCE VLEKTLEEIK PDIAIHVGLA PGRSAISIER IAVNAIDARI PDNEGKKIED DATA SEQUENCE EPIVPGAPTA YFSTLPIKKI MKKLHERGIP AYISNSAGLY LSNYVMYLSL DATA SEQUENCE HHSATKGYPK MSGFIHVPYI PEQIIDKIGK GQVPPSMSYE MVLEAVKVAI DATA SEQUENCE EVALEELL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 1.665 122.105 120.400 0.067 0.000 2.397 2 K HA 0.858 5.200 4.320 0.037 0.000 0.253 2 K C -1.162 175.504 176.600 0.109 0.000 0.932 2 K CA -0.847 55.534 56.287 0.157 0.000 0.795 2 K CB 3.237 35.825 32.500 0.146 0.000 1.159 2 K HN 0.444 nan 8.250 nan 0.000 0.424 3 V N 3.937 123.955 119.914 0.172 0.000 2.487 3 V HA 0.366 4.508 4.120 0.037 0.000 0.298 3 V C -0.540 175.635 176.094 0.136 0.000 1.028 3 V CA -0.946 61.406 62.300 0.086 0.000 0.860 3 V CB 1.782 33.622 31.823 0.029 0.000 0.991 3 V HN 0.638 nan 8.190 nan 0.000 0.427 4 L N 5.934 127.163 121.223 0.011 0.000 2.296 4 L HA 0.719 5.080 4.340 0.037 0.000 0.286 4 L C -1.166 175.635 176.870 -0.116 0.000 1.023 4 L CA -0.364 54.466 54.840 -0.017 0.000 0.812 4 L CB 1.780 43.785 42.059 -0.090 0.000 1.223 4 L HN 0.461 nan 8.230 nan 0.000 0.421 5 V N 3.481 123.345 119.914 -0.083 0.000 2.487 5 V HA 0.502 4.644 4.120 0.037 0.000 0.298 5 V C 0.181 176.198 176.094 -0.127 0.000 1.028 5 V CA -0.465 61.745 62.300 -0.150 0.000 0.860 5 V CB 2.201 33.960 31.823 -0.106 0.000 0.991 5 V HN 0.895 nan 8.190 nan 0.000 0.427 6 T N 1.476 115.925 114.554 -0.175 0.000 2.932 6 T HA 0.922 5.294 4.350 0.037 0.000 0.289 6 T C -0.025 174.540 174.700 -0.226 0.000 1.039 6 T CA -0.316 61.692 62.100 -0.154 0.000 1.024 6 T CB 2.161 70.974 68.868 -0.091 0.000 1.090 6 T HN 0.988 nan 8.240 nan 0.000 0.496 7 G N 0.079 108.737 108.800 -0.236 0.000 2.798 7 G HA2 0.721 4.703 3.960 0.037 0.000 0.286 7 G HA3 0.721 4.703 3.960 0.037 0.000 0.286 7 G C -1.845 172.880 174.900 -0.292 0.000 1.389 7 G CA -1.067 43.925 45.100 -0.180 0.000 0.894 7 G HN 0.638 nan 8.290 nan 0.000 0.488 8 F N -0.050 119.953 119.950 0.089 0.000 2.579 8 F HA 0.424 4.972 4.527 0.034 0.000 0.324 8 F C 0.800 176.677 175.800 0.128 0.000 1.058 8 F CA -0.800 57.255 58.000 0.093 0.000 0.944 8 F CB 2.187 41.241 39.000 0.089 0.000 1.245 8 F HN 0.675 nan 8.300 nan 0.000 0.477 9 E N 1.467 121.879 120.200 0.354 0.000 2.376 9 E HA 0.382 4.754 4.350 0.037 0.000 0.254 9 E C -2.743 174.049 176.600 0.319 0.000 1.213 9 E CA -1.949 54.601 56.400 0.251 0.000 0.945 9 E CB -0.075 29.734 29.700 0.182 0.000 1.057 9 E HN 0.139 nan 8.360 nan 0.000 0.479 10 P HA 0.090 nan 4.420 nan 0.000 0.269 10 P C -1.080 176.390 177.300 0.284 0.000 1.215 10 P CA 0.180 63.403 63.100 0.204 0.000 0.780 10 P CB 0.152 31.910 31.700 0.096 0.000 0.898 11 F N -2.727 117.271 119.950 0.081 0.000 2.741 11 F HA 0.653 5.202 4.527 0.037 0.000 0.313 11 F C 0.707 176.549 175.800 0.071 0.000 1.153 11 F CA -0.661 57.380 58.000 0.069 0.000 0.931 11 F CB 0.440 39.479 39.000 0.065 0.000 1.335 11 F HN 0.531 nan 8.300 nan 0.000 0.460 12 G N 0.353 109.239 108.800 0.144 0.000 2.258 12 G HA2 0.218 4.200 3.960 0.037 0.000 0.274 12 G HA3 0.218 4.200 3.960 0.037 0.000 0.274 12 G C 1.256 176.113 174.900 -0.072 0.000 1.021 12 G CA 1.222 46.331 45.100 0.016 0.000 0.798 12 G HN 2.734 nan 8.290 nan 0.000 0.507 13 G N -1.711 107.063 108.800 -0.042 0.000 2.225 13 G HA2 -0.267 3.715 3.960 0.037 0.000 0.254 13 G HA3 -0.267 3.715 3.960 0.037 0.000 0.254 13 G C 0.291 175.151 174.900 -0.067 0.000 0.988 13 G CA 0.723 45.799 45.100 -0.039 0.000 0.625 13 G HN 0.976 nan 8.290 nan 0.000 0.527 14 E N 0.428 120.549 120.200 -0.132 0.000 2.413 14 E HA 0.289 4.661 4.350 0.037 0.000 0.263 14 E C 1.103 177.668 176.600 -0.059 0.000 1.015 14 E CA 0.011 56.343 56.400 -0.114 0.000 0.916 14 E CB 0.813 30.397 29.700 -0.195 0.000 0.947 14 E HN 0.179 nan 8.360 nan 0.000 0.440 15 K N 1.132 121.510 120.400 -0.036 0.000 2.228 15 K HA 0.103 4.445 4.320 0.037 0.000 0.202 15 K C 0.963 177.566 176.600 0.005 0.000 1.051 15 K CA 0.613 56.892 56.287 -0.014 0.000 0.960 15 K CB -0.047 32.442 32.500 -0.018 0.000 0.743 15 K HN 0.573 nan 8.250 nan 0.000 0.458 16 I N -3.555 117.023 120.570 0.012 0.000 3.074 16 I HA 0.478 4.670 4.170 0.037 0.000 0.310 16 I C -1.370 174.796 176.117 0.081 0.000 1.153 16 I CA -1.122 60.204 61.300 0.042 0.000 0.993 16 I CB 2.352 40.369 38.000 0.029 0.000 1.237 16 I HN -0.285 nan 8.210 nan 0.000 0.443 17 N N 4.017 122.792 118.700 0.125 0.000 2.540 17 N HA 0.406 5.168 4.740 0.037 0.000 0.275 17 N C -2.187 173.436 175.510 0.189 0.000 1.053 17 N CA -2.135 51.035 53.050 0.200 0.000 0.876 17 N CB 2.472 41.133 38.487 0.290 0.000 1.284 17 N HN 0.472 nan 8.380 nan 0.000 0.518 18 P HA -0.135 nan 4.420 nan 0.000 0.221 18 P C 1.069 178.527 177.300 0.264 0.000 1.145 18 P CA 1.335 64.577 63.100 0.237 0.000 0.795 18 P CB 0.066 31.944 31.700 0.298 0.000 0.775 19 T N -2.702 111.992 114.554 0.234 0.000 2.995 19 T HA -0.124 4.248 4.350 0.037 0.000 0.269 19 T C 1.892 176.676 174.700 0.140 0.000 1.091 19 T CA 0.963 63.172 62.100 0.183 0.000 1.128 19 T CB -0.676 68.306 68.868 0.190 0.000 0.891 19 T HN 0.238 nan 8.240 nan 0.000 0.492 20 E N 1.205 121.496 120.200 0.152 0.000 2.072 20 E HA -0.158 4.214 4.350 0.037 0.000 0.191 20 E C 2.495 179.146 176.600 0.086 0.000 0.985 20 E CA 0.699 57.162 56.400 0.105 0.000 0.801 20 E CB -0.155 29.611 29.700 0.110 0.000 0.750 20 E HN 0.541 nan 8.360 nan 0.000 0.452 21 R N 0.360 120.918 120.500 0.097 0.000 2.092 21 R HA -0.075 4.287 4.340 0.037 0.000 0.231 21 R C 2.341 178.755 176.300 0.189 0.000 1.119 21 R CA 1.337 57.481 56.100 0.073 0.000 0.970 21 R CB -0.213 30.029 30.300 -0.097 0.000 0.864 21 R HN 0.270 nan 8.270 nan 0.000 0.440 22 I N 0.578 121.302 120.570 0.256 0.000 2.163 22 I HA -0.280 3.912 4.170 0.037 0.000 0.243 22 I C 2.505 178.670 176.117 0.080 0.000 1.085 22 I CA 1.410 62.820 61.300 0.184 0.000 1.347 22 I CB -0.448 37.609 38.000 0.096 0.000 1.044 22 I HN 0.319 nan 8.210 nan 0.000 0.408 23 A N 0.787 123.635 122.820 0.048 0.000 1.902 23 A HA -0.234 4.108 4.320 0.037 0.000 0.217 23 A C 2.313 179.909 177.584 0.020 0.000 1.181 23 A CA 1.734 53.777 52.037 0.010 0.000 0.623 23 A CB -0.466 18.528 19.000 -0.010 0.000 0.818 23 A HN 0.339 nan 8.150 nan 0.000 0.443 24 K N -0.620 119.800 120.400 0.035 0.000 2.097 24 K HA -0.118 4.224 4.320 0.037 0.000 0.205 24 K C 1.374 177.990 176.600 0.027 0.000 1.050 24 K CA 1.347 57.650 56.287 0.026 0.000 0.938 24 K CB -0.194 32.321 32.500 0.025 0.000 0.718 24 K HN 0.354 nan 8.250 nan 0.000 0.442 25 D N 0.791 121.225 120.400 0.056 0.000 2.183 25 D HA -0.070 4.591 4.640 0.037 0.000 0.203 25 D C 1.670 177.984 176.300 0.023 0.000 0.969 25 D CA 0.920 54.956 54.000 0.060 0.000 0.842 25 D CB 0.109 40.990 40.800 0.135 0.000 0.957 25 D HN 0.133 nan 8.370 nan 0.000 0.484 26 L N 0.067 121.296 121.223 0.009 0.000 2.477 26 L HA 0.067 4.429 4.340 0.037 0.000 0.220 26 L C 0.549 177.393 176.870 -0.043 0.000 1.106 26 L CA -0.183 54.644 54.840 -0.021 0.000 0.851 26 L CB 0.028 42.070 42.059 -0.028 0.000 0.994 26 L HN -0.159 nan 8.230 nan 0.000 0.462 27 D N 0.551 120.931 120.400 -0.033 0.000 2.450 27 D HA 0.244 4.906 4.640 0.037 0.000 0.247 27 D C 1.238 177.480 176.300 -0.097 0.000 1.162 27 D CA 1.359 55.326 54.000 -0.055 0.000 0.879 27 D CB 0.888 41.676 40.800 -0.021 0.000 1.163 27 D HN 0.275 nan 8.370 nan 0.000 0.472 28 G N 3.039 111.728 108.800 -0.186 0.000 2.205 28 G HA2 -0.272 3.710 3.960 0.037 0.000 0.261 28 G HA3 -0.272 3.710 3.960 0.037 0.000 0.261 28 G C 0.739 175.536 174.900 -0.172 0.000 0.980 28 G CA 0.371 45.347 45.100 -0.206 0.000 0.632 28 G HN 0.813 nan 8.290 nan 0.000 0.533 29 I N -1.523 118.965 120.570 -0.136 0.000 2.764 29 I HA 0.747 4.939 4.170 0.037 0.000 0.294 29 I C 0.077 176.123 176.117 -0.118 0.000 1.045 29 I CA -0.704 60.534 61.300 -0.103 0.000 1.340 29 I CB 0.872 38.831 38.000 -0.069 0.000 1.436 29 I HN -0.018 nan 8.210 nan 0.000 0.567 30 K N 5.386 125.733 120.400 -0.089 0.000 2.316 30 K HA 0.634 4.976 4.320 0.037 0.000 0.251 30 K C -1.162 175.404 176.600 -0.056 0.000 0.934 30 K CA -0.611 55.628 56.287 -0.081 0.000 0.802 30 K CB 2.546 35.002 32.500 -0.073 0.000 1.171 30 K HN 0.568 nan 8.250 nan 0.000 0.426 31 I N 2.940 123.481 120.570 -0.048 0.000 2.464 31 I HA 0.234 4.426 4.170 0.037 0.000 0.277 31 I C 0.705 176.803 176.117 -0.030 0.000 1.040 31 I CA -0.080 61.198 61.300 -0.037 0.000 1.153 31 I CB 0.967 38.946 38.000 -0.036 0.000 1.274 31 I HN 1.005 nan 8.210 nan 0.000 0.469 32 G N 5.604 114.388 108.800 -0.028 0.000 2.531 32 G HA2 -0.263 3.719 3.960 0.037 0.000 0.274 32 G HA3 -0.263 3.719 3.960 0.037 0.000 0.274 32 G C 0.360 175.245 174.900 -0.024 0.000 1.159 32 G CA 0.265 45.352 45.100 -0.023 0.000 0.969 32 G HN 0.547 nan 8.290 nan 0.000 0.554 33 D N 1.942 122.330 120.400 -0.020 0.000 2.349 33 D HA 0.426 5.088 4.640 0.037 0.000 0.214 33 D C 1.321 177.610 176.300 -0.017 0.000 1.063 33 D CA 0.860 54.849 54.000 -0.019 0.000 0.847 33 D CB 0.224 41.016 40.800 -0.013 0.000 0.933 33 D HN 0.800 nan 8.370 nan 0.000 0.513 34 A N 1.029 123.838 122.820 -0.018 0.000 2.409 34 A HA 0.267 4.609 4.320 0.037 0.000 0.262 34 A C 0.226 177.792 177.584 -0.030 0.000 1.113 34 A CA -0.188 51.842 52.037 -0.010 0.000 0.790 34 A CB 0.762 19.757 19.000 -0.008 0.000 1.046 34 A HN -0.073 nan 8.150 nan 0.000 0.496 35 Q N 1.863 121.653 119.800 -0.016 0.000 2.257 35 Q HA 0.532 4.894 4.340 0.037 0.000 0.255 35 Q C -1.090 174.840 176.000 -0.115 0.000 0.920 35 Q CA -0.104 55.629 55.803 -0.116 0.000 0.927 35 Q CB 1.370 30.023 28.738 -0.142 0.000 1.229 35 Q HN 0.483 nan 8.270 nan 0.000 0.433 36 V N 5.345 125.117 119.914 -0.237 0.000 2.435 36 V HA 0.523 4.665 4.120 0.037 0.000 0.290 36 V C -0.819 175.089 176.094 -0.310 0.000 1.030 36 V CA -0.544 61.676 62.300 -0.134 0.000 0.881 36 V CB 0.871 32.641 31.823 -0.090 0.000 0.983 36 V HN 0.658 nan 8.190 nan 0.000 0.445 37 F N 2.180 122.099 119.950 -0.053 0.000 2.467 37 F HA 0.736 5.285 4.527 0.037 0.000 0.336 37 F C 0.730 176.496 175.800 -0.058 0.000 1.123 37 F CA -0.689 57.282 58.000 -0.048 0.000 0.964 37 F CB 1.976 40.948 39.000 -0.047 0.000 1.136 37 F HN 0.546 nan 8.300 nan 0.000 0.447 38 G N 3.692 112.545 108.800 0.089 0.000 2.417 38 G HA2 0.702 4.684 3.960 0.037 0.000 0.320 38 G HA3 0.702 4.684 3.960 0.037 0.000 0.320 38 G C -0.801 174.119 174.900 0.034 0.000 1.204 38 G CA -0.711 44.409 45.100 0.033 0.000 0.923 38 G HN 0.366 nan 8.290 nan 0.000 0.466 39 R N 1.497 122.000 120.500 0.004 0.000 2.686 39 R HA 0.470 4.832 4.340 0.037 0.000 0.283 39 R C -1.066 175.206 176.300 -0.046 0.000 0.978 39 R CA -0.803 55.292 56.100 -0.008 0.000 0.897 39 R CB 2.252 32.547 30.300 -0.007 0.000 1.192 39 R HN 0.342 nan 8.270 nan 0.000 0.457 40 V N 4.418 124.313 119.914 -0.032 0.000 2.439 40 V HA 0.443 4.585 4.120 0.037 0.000 0.282 40 V C 0.446 176.507 176.094 -0.055 0.000 1.039 40 V CA -0.671 61.604 62.300 -0.043 0.000 0.913 40 V CB 1.455 33.284 31.823 0.010 0.000 0.983 40 V HN 0.463 nan 8.190 nan 0.000 0.460 41 L N 7.047 128.193 121.223 -0.128 0.000 2.344 41 L HA 0.581 4.943 4.340 0.037 0.000 0.272 41 L C -2.230 174.706 176.870 0.110 0.000 1.035 41 L CA -1.856 52.936 54.840 -0.079 0.000 0.807 41 L CB 2.275 44.165 42.059 -0.282 0.000 1.237 41 L HN 0.420 nan 8.230 nan 0.000 0.442 42 P HA 0.090 nan 4.420 nan 0.000 0.281 42 P C -0.484 176.905 177.300 0.149 0.000 1.249 42 P CA -0.356 62.823 63.100 0.132 0.000 0.810 42 P CB 1.633 33.373 31.700 0.067 0.000 1.008 43 V N 3.095 123.034 119.914 0.041 0.000 2.056 43 V HA 0.118 4.260 4.120 0.037 0.000 0.267 43 V C 0.280 176.174 176.094 -0.332 0.000 1.535 43 V CA 0.095 62.248 62.300 -0.245 0.000 1.475 43 V CB -0.260 31.405 31.823 -0.263 0.000 1.441 43 V HN 0.268 nan 8.190 nan 0.000 0.500 44 V N 2.284 122.012 119.914 -0.311 0.000 2.655 44 V HA 0.443 4.585 4.120 0.037 0.000 0.301 44 V C -0.256 175.652 176.094 -0.309 0.000 1.082 44 V CA -0.898 61.231 62.300 -0.285 0.000 0.899 44 V CB 1.899 33.675 31.823 -0.079 0.000 1.014 44 V HN 0.434 nan 8.190 nan 0.000 0.429 45 F N 3.070 122.848 119.950 -0.286 0.000 2.545 45 F HA 0.457 4.977 4.527 -0.013 0.000 0.348 45 F C 1.690 177.424 175.800 -0.109 0.000 1.163 45 F CA 2.179 59.931 58.000 -0.415 0.000 1.331 45 F CB 0.541 39.237 39.000 -0.507 0.000 1.138 45 F HN 0.838 nan 8.300 nan 0.000 0.602 46 G N 1.453 110.410 108.800 0.262 0.000 5.155 46 G HA2 -0.452 3.530 3.960 0.037 0.000 0.239 46 G HA3 -0.452 3.530 3.960 0.037 0.000 0.239 46 G C 1.325 176.330 174.900 0.175 0.000 1.409 46 G CA 0.546 45.777 45.100 0.219 0.000 0.927 46 G HN 0.675 nan 8.290 nan 0.000 0.710 47 K N 1.381 121.850 120.400 0.114 0.000 2.063 47 K HA 0.173 4.515 4.320 0.037 0.000 0.208 47 K C 2.940 179.601 176.600 0.101 0.000 1.048 47 K CA 2.270 58.609 56.287 0.085 0.000 0.928 47 K CB -0.466 32.066 32.500 0.054 0.000 0.713 47 K HN 0.817 nan 8.250 nan 0.000 0.442 48 A N 1.528 124.427 122.820 0.131 0.000 1.940 48 A HA -0.226 4.116 4.320 0.037 0.000 0.219 48 A C 2.043 179.724 177.584 0.162 0.000 1.176 48 A CA 1.923 54.056 52.037 0.161 0.000 0.631 48 A CB -0.522 18.613 19.000 0.224 0.000 0.814 48 A HN 0.433 nan 8.150 nan 0.000 0.446 49 K N -0.147 120.397 120.400 0.240 0.000 2.026 49 K HA -0.187 4.155 4.320 0.037 0.000 0.208 49 K C 1.894 178.530 176.600 0.059 0.000 1.048 49 K CA 1.649 58.001 56.287 0.108 0.000 0.929 49 K CB -0.215 32.376 32.500 0.151 0.000 0.713 49 K HN 0.616 nan 8.250 nan 0.000 0.439 50 E N 0.141 120.388 120.200 0.079 0.000 2.038 50 E HA -0.185 4.186 4.350 0.037 0.000 0.195 50 E C 2.026 178.643 176.600 0.029 0.000 1.000 50 E CA 1.659 58.090 56.400 0.052 0.000 0.803 50 E CB -0.042 29.691 29.700 0.055 0.000 0.750 50 E HN 0.107 nan 8.360 nan 0.000 0.448 51 V N 1.905 121.836 119.914 0.029 0.000 2.343 51 V HA -0.260 3.882 4.120 0.037 0.000 0.247 51 V C 2.340 178.424 176.094 -0.016 0.000 1.051 51 V CA 1.404 63.709 62.300 0.009 0.000 1.036 51 V CB -0.481 31.350 31.823 0.013 0.000 0.654 51 V HN 0.341 nan 8.190 nan 0.000 0.451 52 L N -0.158 121.049 121.223 -0.026 0.000 1.989 52 L HA -0.170 4.192 4.340 0.037 0.000 0.211 52 L C 2.875 179.689 176.870 -0.092 0.000 1.071 52 L CA 1.935 56.734 54.840 -0.069 0.000 0.749 52 L CB -0.457 41.541 42.059 -0.100 0.000 0.890 52 L HN 0.378 nan 8.230 nan 0.000 0.431 53 E N 0.398 120.559 120.200 -0.064 0.000 2.058 53 E HA -0.251 4.121 4.350 0.037 0.000 0.194 53 E C 2.074 178.651 176.600 -0.038 0.000 0.997 53 E CA 1.346 57.712 56.400 -0.055 0.000 0.801 53 E CB -0.209 29.502 29.700 0.019 0.000 0.746 53 E HN 0.552 nan 8.360 nan 0.000 0.450 54 K N 0.165 120.556 120.400 -0.016 0.000 2.026 54 K HA -0.081 4.261 4.320 0.037 0.000 0.208 54 K C 2.313 178.894 176.600 -0.031 0.000 1.048 54 K CA 1.666 57.949 56.287 -0.008 0.000 0.929 54 K CB -0.286 32.214 32.500 -0.001 0.000 0.713 54 K HN 0.055 nan 8.250 nan 0.000 0.439 55 T N 2.105 116.629 114.554 -0.050 0.000 2.746 55 T HA -0.097 4.275 4.350 0.037 0.000 0.267 55 T C 1.906 176.546 174.700 -0.100 0.000 1.039 55 T CA 1.049 63.106 62.100 -0.072 0.000 1.142 55 T CB -0.201 68.629 68.868 -0.063 0.000 0.866 55 T HN 0.102 nan 8.240 nan 0.000 0.444 56 L N 0.637 121.787 121.223 -0.122 0.000 2.046 56 L HA -0.099 4.263 4.340 0.037 0.000 0.208 56 L C 2.824 179.715 176.870 0.036 0.000 1.077 56 L CA 1.519 56.276 54.840 -0.139 0.000 0.747 56 L CB -0.500 41.268 42.059 -0.484 0.000 0.896 56 L HN 0.357 nan 8.230 nan 0.000 0.432 57 E N 0.206 120.432 120.200 0.043 0.000 2.072 57 E HA -0.269 4.103 4.350 0.037 0.000 0.191 57 E C 2.090 178.699 176.600 0.015 0.000 0.985 57 E CA 1.190 57.670 56.400 0.133 0.000 0.801 57 E CB 0.071 29.838 29.700 0.112 0.000 0.750 57 E HN 0.439 nan 8.360 nan 0.000 0.452 58 E N 0.426 120.603 120.200 -0.038 0.000 2.015 58 E HA -0.186 4.186 4.350 0.037 0.000 0.191 58 E C 2.138 178.643 176.600 -0.158 0.000 0.991 58 E CA 1.408 57.760 56.400 -0.081 0.000 0.802 58 E CB -0.082 29.572 29.700 -0.076 0.000 0.759 58 E HN 0.375 nan 8.360 nan 0.000 0.447 59 I N 0.296 120.724 120.570 -0.236 0.000 2.584 59 I HA -0.092 4.100 4.170 0.037 0.000 0.255 59 I C 0.497 176.411 176.117 -0.338 0.000 1.145 59 I CA 0.400 61.450 61.300 -0.417 0.000 1.462 59 I CB -0.008 37.594 38.000 -0.663 0.000 1.102 59 I HN 0.033 nan 8.210 nan 0.000 0.433 60 K N 0.262 120.522 120.400 -0.234 0.000 3.419 60 K HA -0.152 4.190 4.320 0.037 0.000 0.272 60 K C -2.348 174.116 176.600 -0.226 0.000 0.973 60 K CA -0.304 55.781 56.287 -0.338 0.000 0.749 60 K CB -1.659 30.485 32.500 -0.595 0.000 1.403 60 K HN 0.251 nan 8.250 nan 0.000 0.456 61 P HA 0.002 nan 4.420 nan 0.000 0.272 61 P C 0.324 177.626 177.300 0.003 0.000 1.223 61 P CA -0.164 62.889 63.100 -0.078 0.000 0.784 61 P CB 0.570 32.221 31.700 -0.080 0.000 0.923 62 D N 0.953 121.349 120.400 -0.006 0.000 2.213 62 D HA 0.066 4.728 4.640 0.037 0.000 0.205 62 D C 0.650 176.955 176.300 0.009 0.000 0.961 62 D CA 1.276 55.284 54.000 0.012 0.000 0.853 62 D CB 0.403 41.204 40.800 0.001 0.000 0.967 62 D HN 0.326 nan 8.370 nan 0.000 0.496 63 I N 0.393 120.957 120.570 -0.011 0.000 2.582 63 I HA 0.409 4.601 4.170 0.037 0.000 0.292 63 I C -0.941 175.127 176.117 -0.080 0.000 1.066 63 I CA -0.862 60.416 61.300 -0.038 0.000 1.053 63 I CB 2.471 40.447 38.000 -0.040 0.000 1.241 63 I HN -0.246 nan 8.210 nan 0.000 0.421 64 A N 7.549 130.291 122.820 -0.129 0.000 2.335 64 A HA 0.824 5.166 4.320 0.037 0.000 0.304 64 A C -0.870 176.462 177.584 -0.420 0.000 1.118 64 A CA -0.348 51.521 52.037 -0.280 0.000 0.757 64 A CB 0.719 19.587 19.000 -0.220 0.000 1.188 64 A HN 0.659 nan 8.150 nan 0.000 0.460 65 I N 4.372 124.643 120.570 -0.498 0.000 2.420 65 I HA 0.269 4.461 4.170 0.037 0.000 0.282 65 I C -0.665 175.086 176.117 -0.611 0.000 1.019 65 I CA -0.519 60.515 61.300 -0.444 0.000 1.130 65 I CB 1.146 38.991 38.000 -0.258 0.000 1.262 65 I HN 0.621 nan 8.210 nan 0.000 0.454 66 H N 5.792 124.652 119.070 -0.351 0.000 2.517 66 H HA 0.471 5.051 4.556 0.040 0.000 0.317 66 H C -0.436 174.197 175.328 -1.157 0.000 1.080 66 H CA -0.455 55.239 56.048 -0.590 0.000 1.301 66 H CB 1.986 31.526 29.762 -0.369 0.000 1.425 66 H HN 0.193 nan 8.280 nan 0.000 0.471 67 V N 2.133 121.595 119.914 -0.753 0.000 2.715 67 V HA 0.734 4.876 4.120 0.037 0.000 0.310 67 V C 0.677 176.606 176.094 -0.274 0.000 1.054 67 V CA -0.751 61.168 62.300 -0.634 0.000 0.928 67 V CB 2.054 33.722 31.823 -0.258 0.000 1.007 67 V HN 0.962 nan 8.190 nan 0.000 0.437 68 G N 1.815 110.641 108.800 0.043 0.000 2.695 68 G HA2 0.603 4.585 3.960 0.037 0.000 0.290 68 G HA3 0.603 4.585 3.960 0.037 0.000 0.290 68 G C -1.828 173.380 174.900 0.513 0.000 1.410 68 G CA -0.745 44.675 45.100 0.533 0.000 0.844 68 G HN 0.660 nan 8.290 nan 0.000 0.478 69 L N 0.935 122.472 121.223 0.524 0.000 2.292 69 L HA 0.666 5.028 4.340 0.037 0.000 0.284 69 L C 0.171 177.256 176.870 0.359 0.000 1.065 69 L CA -0.755 54.324 54.840 0.398 0.000 0.806 69 L CB 1.401 43.688 42.059 0.381 0.000 1.175 69 L HN 0.637 nan 8.230 nan 0.000 0.431 70 A N 6.946 129.858 122.820 0.154 0.000 2.664 70 A HA 0.561 4.903 4.320 0.037 0.000 0.338 70 A C -2.461 175.006 177.584 -0.196 0.000 1.280 70 A CA -1.458 50.540 52.037 -0.066 0.000 0.809 70 A CB 0.194 19.090 19.000 -0.174 0.000 1.114 70 A HN 0.508 nan 8.150 nan 0.000 0.479 71 P HA 0.226 nan 4.420 nan 0.000 0.261 71 P C 1.240 178.383 177.300 -0.261 0.000 1.183 71 P CA 2.181 64.872 63.100 -0.682 0.000 0.761 71 P CB 0.741 32.172 31.700 -0.449 0.000 0.785 72 G N 2.611 111.324 108.800 -0.145 0.000 2.258 72 G HA2 -0.254 3.728 3.960 0.037 0.000 0.233 72 G HA3 -0.254 3.728 3.960 0.037 0.000 0.233 72 G C 0.365 175.291 174.900 0.044 0.000 1.006 72 G CA -0.453 44.668 45.100 0.035 0.000 0.620 72 G HN 0.534 nan 8.290 nan 0.000 0.511 73 R N 1.094 121.608 120.500 0.023 0.000 2.543 73 R HA 0.476 4.838 4.340 0.037 0.000 0.277 73 R C 1.846 178.221 176.300 0.125 0.000 1.074 73 R CA 0.620 56.778 56.100 0.097 0.000 1.076 73 R CB 0.839 31.211 30.300 0.120 0.000 0.993 73 R HN 0.414 nan 8.270 nan 0.000 0.459 74 S N 0.767 116.556 115.700 0.148 0.000 2.548 74 S HA 0.275 4.767 4.470 0.037 0.000 0.215 74 S C 0.495 175.191 174.600 0.160 0.000 0.976 74 S CA 0.119 58.398 58.200 0.132 0.000 0.908 74 S CB 0.544 63.796 63.200 0.086 0.000 0.781 74 S HN 0.613 nan 8.310 nan 0.000 0.519 75 A N 0.692 123.655 122.820 0.238 0.000 2.588 75 A HA 0.659 5.001 4.320 0.037 0.000 0.290 75 A C -0.788 176.906 177.584 0.184 0.000 1.136 75 A CA -0.896 51.278 52.037 0.228 0.000 0.681 75 A CB 0.411 19.591 19.000 0.300 0.000 1.282 75 A HN 0.183 nan 8.150 nan 0.000 0.421 76 I N 2.204 122.844 120.570 0.116 0.000 2.710 76 I HA 0.225 4.417 4.170 0.037 0.000 0.286 76 I C 0.698 176.742 176.117 -0.123 0.000 1.181 76 I CA 0.816 62.136 61.300 0.034 0.000 1.430 76 I CB 0.306 38.324 38.000 0.030 0.000 1.367 76 I HN 0.684 nan 8.210 nan 0.000 0.577 77 S N 6.891 122.484 115.700 -0.178 0.000 2.561 77 S HA 0.713 5.205 4.470 0.037 0.000 0.303 77 S C -0.683 173.839 174.600 -0.131 0.000 1.110 77 S CA -0.861 57.078 58.200 -0.436 0.000 1.034 77 S CB 1.655 64.514 63.200 -0.567 0.000 1.010 77 S HN 0.366 nan 8.310 nan 0.000 0.482 78 I N 2.843 123.332 120.570 -0.134 0.000 2.321 78 I HA 0.305 4.497 4.170 0.037 0.000 0.291 78 I C 0.044 176.189 176.117 0.047 0.000 0.998 78 I CA -0.600 60.694 61.300 -0.009 0.000 1.227 78 I CB 1.104 39.089 38.000 -0.026 0.000 1.368 78 I HN 0.572 nan 8.210 nan 0.000 0.466 79 E N 6.151 126.435 120.200 0.140 0.000 2.290 79 E HA 0.071 4.442 4.350 0.037 0.000 0.277 79 E C 0.712 177.407 176.600 0.159 0.000 1.035 79 E CA -0.035 56.467 56.400 0.170 0.000 0.873 79 E CB 1.411 31.249 29.700 0.229 0.000 1.029 79 E HN 0.519 nan 8.360 nan 0.000 0.419 80 R N 3.349 123.945 120.500 0.160 0.000 2.140 80 R HA 0.186 4.548 4.340 0.037 0.000 0.213 80 R C 0.609 177.090 176.300 0.301 0.000 1.059 80 R CA 0.515 56.727 56.100 0.188 0.000 1.000 80 R CB 0.471 30.868 30.300 0.161 0.000 0.910 80 R HN 0.584 nan 8.270 nan 0.000 0.455 81 I N 0.207 120.934 120.570 0.262 0.000 2.722 81 I HA 0.462 4.654 4.170 0.037 0.000 0.295 81 I C -1.763 174.468 176.117 0.189 0.000 1.161 81 I CA -1.019 60.433 61.300 0.253 0.000 1.032 81 I CB 2.246 40.381 38.000 0.225 0.000 1.244 81 I HN 0.089 nan 8.210 nan 0.000 0.421 82 A N 6.706 129.651 122.820 0.210 0.000 2.318 82 A HA 0.762 5.104 4.320 0.037 0.000 0.324 82 A C -1.262 176.496 177.584 0.290 0.000 1.170 82 A CA -0.466 51.724 52.037 0.256 0.000 0.810 82 A CB 1.405 20.599 19.000 0.323 0.000 1.198 82 A HN 0.429 nan 8.150 nan 0.000 0.484 83 V N 2.442 122.465 119.914 0.182 0.000 2.483 83 V HA 0.241 4.383 4.120 0.037 0.000 0.295 83 V C 0.435 176.411 176.094 -0.197 0.000 1.035 83 V CA -0.839 61.485 62.300 0.041 0.000 0.896 83 V CB 1.706 33.527 31.823 -0.003 0.000 0.986 83 V HN 0.901 nan 8.190 nan 0.000 0.447 84 N N 3.439 121.891 118.700 -0.413 0.000 3.103 84 N HA 0.419 5.181 4.740 0.037 0.000 0.305 84 N C -0.389 174.882 175.510 -0.398 0.000 1.232 84 N CA 0.359 52.921 53.050 -0.813 0.000 1.190 84 N CB -0.121 37.972 38.487 -0.657 0.000 1.461 84 N HN 0.927 nan 8.380 nan 0.000 0.538 85 A N 1.351 124.006 122.820 -0.276 0.000 2.605 85 A HA 0.622 4.964 4.320 0.037 0.000 0.294 85 A C -1.283 176.249 177.584 -0.087 0.000 1.062 85 A CA -0.678 51.266 52.037 -0.156 0.000 0.682 85 A CB 0.989 19.921 19.000 -0.113 0.000 1.278 85 A HN 0.264 nan 8.150 nan 0.000 0.410 86 I N 1.432 121.942 120.570 -0.099 0.000 2.439 86 I HA 0.444 4.636 4.170 0.037 0.000 0.285 86 I C -1.289 174.761 176.117 -0.111 0.000 1.021 86 I CA -0.236 60.996 61.300 -0.113 0.000 1.091 86 I CB 2.135 39.956 38.000 -0.298 0.000 1.242 86 I HN 0.587 nan 8.210 nan 0.000 0.439 87 D N 5.658 126.034 120.400 -0.039 0.000 2.472 87 D HA 0.389 5.051 4.640 0.037 0.000 0.248 87 D C -0.345 175.970 176.300 0.024 0.000 1.271 87 D CA -0.132 53.849 54.000 -0.031 0.000 0.888 87 D CB 1.372 42.154 40.800 -0.028 0.000 1.337 87 D HN 0.571 nan 8.370 nan 0.000 0.526 88 A N 2.375 125.230 122.820 0.059 0.000 2.450 88 A HA 0.268 4.610 4.320 0.037 0.000 0.255 88 A C 1.444 179.033 177.584 0.008 0.000 1.096 88 A CA -0.275 51.845 52.037 0.139 0.000 0.778 88 A CB 0.677 19.887 19.000 0.350 0.000 1.031 88 A HN 0.529 nan 8.150 nan 0.000 0.494 89 R N 1.690 122.137 120.500 -0.089 0.000 2.161 89 R HA 0.105 4.467 4.340 0.037 0.000 0.213 89 R C 0.347 176.591 176.300 -0.094 0.000 1.055 89 R CA 1.198 57.241 56.100 -0.095 0.000 0.996 89 R CB -0.203 30.023 30.300 -0.123 0.000 0.901 89 R HN 0.857 nan 8.270 nan 0.000 0.456 90 I N -2.260 118.220 120.570 -0.149 0.000 2.969 90 I HA 0.584 4.776 4.170 0.037 0.000 0.307 90 I C -2.794 173.359 176.117 0.062 0.000 1.149 90 I CA -3.120 58.137 61.300 -0.072 0.000 1.008 90 I CB 2.548 40.480 38.000 -0.114 0.000 1.232 90 I HN -0.205 nan 8.210 nan 0.000 0.435 91 P HA 0.140 nan 4.420 nan 0.000 0.274 91 P C -1.171 176.294 177.300 0.275 0.000 1.246 91 P CA 0.012 63.229 63.100 0.195 0.000 0.795 91 P CB 0.680 32.450 31.700 0.117 0.000 1.006 92 D N -0.512 120.034 120.400 0.243 0.000 2.447 92 D HA 0.011 4.673 4.640 0.037 0.000 0.265 92 D C 0.639 176.988 176.300 0.081 0.000 1.250 92 D CA -0.483 53.570 54.000 0.088 0.000 1.046 92 D CB -0.782 39.915 40.800 -0.172 0.000 1.095 92 D HN 0.318 nan 8.370 nan 0.000 0.555 93 N N -0.815 117.902 118.700 0.029 0.000 2.635 93 N HA -0.088 4.674 4.740 0.037 0.000 0.191 93 N C 0.216 175.755 175.510 0.048 0.000 1.155 93 N CA 0.281 53.367 53.050 0.059 0.000 0.927 93 N CB 0.189 38.709 38.487 0.056 0.000 0.976 93 N HN 0.353 nan 8.380 nan 0.000 0.448 94 E N -0.617 119.609 120.200 0.043 0.000 2.538 94 E HA 0.111 4.483 4.350 0.037 0.000 0.207 94 E C 0.993 177.626 176.600 0.054 0.000 1.002 94 E CA -0.105 56.322 56.400 0.045 0.000 0.952 94 E CB 0.830 30.554 29.700 0.040 0.000 1.031 94 E HN 0.317 nan 8.360 nan 0.000 0.476 95 G N 2.420 111.260 108.800 0.067 0.000 2.143 95 G HA2 -0.233 3.749 3.960 0.037 0.000 0.248 95 G HA3 -0.233 3.749 3.960 0.037 0.000 0.248 95 G C 0.012 174.955 174.900 0.072 0.000 0.991 95 G CA 0.086 45.226 45.100 0.066 0.000 0.689 95 G HN -0.015 nan 8.290 nan 0.000 0.522 96 K N 0.317 120.775 120.400 0.098 0.000 2.240 96 K HA 0.474 4.816 4.320 0.037 0.000 0.271 96 K C -0.072 176.610 176.600 0.137 0.000 1.018 96 K CA -0.700 55.645 56.287 0.098 0.000 0.874 96 K CB 1.950 34.513 32.500 0.105 0.000 1.098 96 K HN 0.295 nan 8.250 nan 0.000 0.458 97 K N 4.734 125.178 120.400 0.073 0.000 2.423 97 K HA 0.314 4.656 4.320 0.037 0.000 0.234 97 K C -0.429 176.156 176.600 -0.025 0.000 1.051 97 K CA -0.333 55.995 56.287 0.068 0.000 1.021 97 K CB 0.240 32.769 32.500 0.048 0.000 1.474 97 K HN 0.555 nan 8.250 nan 0.000 0.474 98 I N 3.163 123.656 120.570 -0.129 0.000 2.529 98 I HA 0.079 4.271 4.170 0.037 0.000 0.284 98 I C 0.112 176.121 176.117 -0.180 0.000 1.082 98 I CA 0.194 61.345 61.300 -0.248 0.000 1.406 98 I CB 0.905 38.568 38.000 -0.562 0.000 1.405 98 I HN 0.488 nan 8.210 nan 0.000 0.548 99 E N 4.968 125.088 120.200 -0.134 0.000 2.293 99 E HA 0.207 4.579 4.350 0.037 0.000 0.270 99 E C -1.314 175.229 176.600 -0.095 0.000 0.879 99 E CA -0.895 55.448 56.400 -0.095 0.000 0.756 99 E CB 1.586 31.250 29.700 -0.061 0.000 1.208 99 E HN 0.475 nan 8.360 nan 0.000 0.428 100 D N 2.629 122.979 120.400 -0.083 0.000 3.091 100 D HA -0.218 4.444 4.640 0.037 0.000 0.215 100 D C -0.551 175.696 176.300 -0.089 0.000 1.214 100 D CA 1.432 55.386 54.000 -0.077 0.000 0.870 100 D CB -0.364 40.401 40.800 -0.059 0.000 0.874 100 D HN 0.504 nan 8.370 nan 0.000 0.393 101 E N 0.653 120.788 120.200 -0.109 0.000 2.335 101 E HA 0.348 4.720 4.350 0.037 0.000 0.280 101 E C -2.772 173.755 176.600 -0.121 0.000 0.918 101 E CA -1.700 54.632 56.400 -0.113 0.000 0.765 101 E CB 2.538 32.156 29.700 -0.136 0.000 1.218 101 E HN -0.112 nan 8.360 nan 0.000 0.425 102 P HA 0.169 nan 4.420 nan 0.000 0.276 102 P C 0.407 177.630 177.300 -0.128 0.000 1.244 102 P CA -0.082 62.933 63.100 -0.141 0.000 0.801 102 P CB 1.280 32.905 31.700 -0.125 0.000 1.006 103 I N 0.344 120.799 120.570 -0.191 0.000 2.339 103 I HA -0.037 4.155 4.170 0.037 0.000 0.245 103 I C 0.680 176.749 176.117 -0.081 0.000 1.096 103 I CA 1.189 62.428 61.300 -0.102 0.000 1.408 103 I CB 0.101 37.976 38.000 -0.210 0.000 1.092 103 I HN 0.033 nan 8.210 nan 0.000 0.423 104 V N 2.365 122.194 119.914 -0.141 0.000 2.385 104 V HA 0.295 4.436 4.120 0.037 0.000 0.277 104 V C -2.464 173.578 176.094 -0.087 0.000 1.012 104 V CA -1.528 60.716 62.300 -0.094 0.000 0.832 104 V CB 1.008 32.729 31.823 -0.171 0.000 1.028 104 V HN -0.012 nan 8.190 nan 0.000 0.436 105 P HA 0.176 nan 4.420 nan 0.000 0.262 105 P C 1.152 178.435 177.300 -0.028 0.000 1.182 105 P CA 1.692 64.764 63.100 -0.046 0.000 0.761 105 P CB 0.636 32.318 31.700 -0.030 0.000 0.795 106 G N 1.708 110.490 108.800 -0.030 0.000 2.234 106 G HA2 -0.236 3.746 3.960 0.037 0.000 0.260 106 G HA3 -0.236 3.746 3.960 0.037 0.000 0.260 106 G C 0.528 175.430 174.900 0.003 0.000 0.987 106 G CA 0.127 45.221 45.100 -0.011 0.000 0.625 106 G HN 0.862 nan 8.290 nan 0.000 0.532 107 A N 0.729 123.550 122.820 0.002 0.000 2.296 107 A HA 0.731 5.073 4.320 0.037 0.000 0.264 107 A C -1.479 176.110 177.584 0.007 0.000 1.097 107 A CA -0.638 51.428 52.037 0.048 0.000 0.811 107 A CB 0.050 19.060 19.000 0.016 0.000 1.072 107 A HN 0.211 nan 8.150 nan 0.000 0.495 108 P HA 0.072 nan 4.420 nan 0.000 0.265 108 P C 0.767 177.986 177.300 -0.135 0.000 1.187 108 P CA 0.343 63.329 63.100 -0.191 0.000 0.766 108 P CB 0.321 31.720 31.700 -0.502 0.000 0.820 109 T N 0.432 114.902 114.554 -0.139 0.000 2.803 109 T HA 0.039 4.411 4.350 0.037 0.000 0.269 109 T C 0.739 175.384 174.700 -0.092 0.000 1.052 109 T CA 1.733 63.762 62.100 -0.119 0.000 1.136 109 T CB -0.130 68.673 68.868 -0.108 0.000 0.864 109 T HN 0.661 nan 8.240 nan 0.000 0.467 110 A N -0.651 122.080 122.820 -0.149 0.000 2.610 110 A HA 0.720 5.062 4.320 0.037 0.000 0.291 110 A C -2.148 175.243 177.584 -0.322 0.000 1.086 110 A CA -0.860 51.119 52.037 -0.098 0.000 0.677 110 A CB 1.051 19.964 19.000 -0.145 0.000 1.278 110 A HN 0.254 nan 8.150 nan 0.000 0.414 111 Y N -0.683 119.583 120.300 -0.057 0.000 2.457 111 Y HA 0.572 5.142 4.550 0.034 0.000 0.343 111 Y C -0.480 175.377 175.900 -0.071 0.000 0.994 111 Y CA -0.389 57.639 58.100 -0.120 0.000 1.031 111 Y CB 2.162 40.544 38.460 -0.131 0.000 1.246 111 Y HN 0.649 nan 8.280 nan 0.000 0.449 112 F N 1.275 121.349 119.950 0.206 0.000 2.389 112 F HA 0.234 4.784 4.527 0.038 0.000 0.337 112 F C 0.963 176.832 175.800 0.115 0.000 1.112 112 F CA -0.508 57.572 58.000 0.133 0.000 1.192 112 F CB 1.165 40.222 39.000 0.094 0.000 1.185 112 F HN 0.377 nan 8.300 nan 0.000 0.552 113 S N 0.800 116.693 115.700 0.321 0.000 2.568 113 S HA 0.019 4.511 4.470 0.037 0.000 0.282 113 S C 0.879 175.563 174.600 0.140 0.000 1.338 113 S CA -0.214 58.098 58.200 0.187 0.000 1.045 113 S CB 0.554 63.847 63.200 0.155 0.000 0.873 113 S HN 0.787 nan 8.310 nan 0.000 0.516 114 T N 3.138 117.743 114.554 0.086 0.000 3.145 114 T HA 0.337 4.709 4.350 0.037 0.000 0.255 114 T C 0.509 175.224 174.700 0.025 0.000 1.039 114 T CA -0.342 61.790 62.100 0.054 0.000 0.928 114 T CB -0.445 68.444 68.868 0.035 0.000 1.029 114 T HN 0.462 nan 8.240 nan 0.000 0.554 115 L N 2.540 123.777 121.223 0.024 0.000 2.418 115 L HA 0.370 4.732 4.340 0.037 0.000 0.265 115 L C -1.848 175.020 176.870 -0.003 0.000 1.143 115 L CA -2.457 52.383 54.840 0.001 0.000 0.809 115 L CB 0.475 42.532 42.059 -0.004 0.000 1.124 115 L HN -0.049 nan 8.230 nan 0.000 0.456 116 P HA 0.066 nan 4.420 nan 0.000 0.244 116 P C 0.980 178.263 177.300 -0.027 0.000 1.769 116 P CA -0.113 62.974 63.100 -0.021 0.000 1.102 116 P CB -0.189 31.497 31.700 -0.023 0.000 1.937 117 I N -0.424 120.133 120.570 -0.022 0.000 2.194 117 I HA -0.249 3.943 4.170 0.037 0.000 0.246 117 I C 1.537 177.629 176.117 -0.042 0.000 1.093 117 I CA 1.467 62.752 61.300 -0.025 0.000 1.355 117 I CB -0.751 37.244 38.000 -0.007 0.000 1.046 117 I HN -0.065 nan 8.210 nan 0.000 0.413 118 K N 1.838 122.213 120.400 -0.041 0.000 2.057 118 K HA -0.070 4.272 4.320 0.037 0.000 0.206 118 K C 2.074 178.637 176.600 -0.061 0.000 1.050 118 K CA 1.469 57.727 56.287 -0.048 0.000 0.935 118 K CB -0.380 32.098 32.500 -0.037 0.000 0.715 118 K HN 0.505 nan 8.250 nan 0.000 0.439 119 K N 0.488 120.858 120.400 -0.050 0.000 2.148 119 K HA 0.013 4.355 4.320 0.037 0.000 0.204 119 K C 2.254 178.816 176.600 -0.063 0.000 1.050 119 K CA 0.816 57.073 56.287 -0.049 0.000 0.942 119 K CB -0.104 32.375 32.500 -0.035 0.000 0.724 119 K HN 0.067 nan 8.250 nan 0.000 0.446 120 I N 1.054 121.584 120.570 -0.065 0.000 2.202 120 I HA -0.284 3.908 4.170 0.037 0.000 0.242 120 I C 2.648 178.697 176.117 -0.112 0.000 1.091 120 I CA 1.092 62.349 61.300 -0.072 0.000 1.368 120 I CB -0.143 37.822 38.000 -0.060 0.000 1.058 120 I HN 0.217 nan 8.210 nan 0.000 0.410 121 M N 0.697 120.207 119.600 -0.149 0.000 2.108 121 M HA -0.252 4.250 4.480 0.037 0.000 0.261 121 M C 2.385 178.405 176.300 -0.467 0.000 1.066 121 M CA 1.801 56.926 55.300 -0.290 0.000 1.107 121 M CB -0.167 32.281 32.600 -0.253 0.000 1.356 121 M HN 0.023 nan 8.290 nan 0.000 0.406 122 K N 0.565 120.805 120.400 -0.267 0.000 2.057 122 K HA -0.224 4.118 4.320 0.037 0.000 0.207 122 K C 1.955 178.502 176.600 -0.088 0.000 1.049 122 K CA 1.691 57.876 56.287 -0.171 0.000 0.931 122 K CB -0.197 32.260 32.500 -0.072 0.000 0.714 122 K HN 0.192 nan 8.250 nan 0.000 0.440 123 K N 1.158 121.514 120.400 -0.073 0.000 2.097 123 K HA -0.013 4.329 4.320 0.037 0.000 0.205 123 K C 2.186 178.779 176.600 -0.013 0.000 1.050 123 K CA 0.970 57.238 56.287 -0.031 0.000 0.938 123 K CB -0.283 32.197 32.500 -0.033 0.000 0.718 123 K HN 0.140 nan 8.250 nan 0.000 0.442 124 L N -0.372 120.827 121.223 -0.041 0.000 2.046 124 L HA -0.226 4.136 4.340 0.037 0.000 0.208 124 L C 2.274 179.218 176.870 0.124 0.000 1.077 124 L CA 1.731 56.580 54.840 0.016 0.000 0.747 124 L CB -0.555 41.502 42.059 -0.003 0.000 0.896 124 L HN 0.427 nan 8.230 nan 0.000 0.432 125 H N -0.492 118.589 119.070 0.017 0.000 2.387 125 H HA -0.156 4.421 4.556 0.036 0.000 0.299 125 H C 2.101 177.438 175.328 0.015 0.000 1.090 125 H CA 1.053 57.114 56.048 0.021 0.000 1.332 125 H CB 0.191 29.969 29.762 0.026 0.000 1.386 125 H HN 0.423 nan 8.280 nan 0.000 0.516 126 E N 0.501 120.782 120.200 0.135 0.000 2.204 126 E HA -0.103 4.269 4.350 0.037 0.000 0.195 126 E C 1.787 178.418 176.600 0.052 0.000 0.990 126 E CA 0.329 56.773 56.400 0.073 0.000 0.821 126 E CB 0.212 29.938 29.700 0.044 0.000 0.750 126 E HN 0.265 nan 8.360 nan 0.000 0.477 127 R N -0.332 120.199 120.500 0.052 0.000 2.310 127 R HA 0.054 4.416 4.340 0.037 0.000 0.202 127 R C 0.954 177.277 176.300 0.039 0.000 0.933 127 R CA 0.684 56.805 56.100 0.035 0.000 1.054 127 R CB 0.436 30.750 30.300 0.023 0.000 0.985 127 R HN 0.290 nan 8.270 nan 0.000 0.489 128 G N 1.579 110.411 108.800 0.054 0.000 2.147 128 G HA2 -0.250 3.731 3.960 0.037 0.000 0.244 128 G HA3 -0.250 3.731 3.960 0.037 0.000 0.244 128 G C 0.084 175.014 174.900 0.050 0.000 1.005 128 G CA -0.088 45.038 45.100 0.042 0.000 0.713 128 G HN 0.296 nan 8.290 nan 0.000 0.515 129 I N 2.252 122.870 120.570 0.081 0.000 2.328 129 I HA 0.272 4.464 4.170 0.037 0.000 0.287 129 I C -1.821 174.383 176.117 0.145 0.000 1.012 129 I CA -2.430 58.922 61.300 0.088 0.000 1.195 129 I CB 1.583 39.623 38.000 0.068 0.000 1.350 129 I HN -0.116 nan 8.210 nan 0.000 0.464 130 P HA 0.181 nan 4.420 nan 0.000 0.264 130 P C -0.742 176.688 177.300 0.217 0.000 1.193 130 P CA 0.119 63.297 63.100 0.131 0.000 0.763 130 P CB 1.048 32.802 31.700 0.089 0.000 0.810 131 A N 3.492 126.519 122.820 0.345 0.000 2.605 131 A HA 0.742 5.084 4.320 0.037 0.000 0.294 131 A C -1.677 176.168 177.584 0.435 0.000 1.062 131 A CA -0.628 51.588 52.037 0.299 0.000 0.682 131 A CB 1.212 20.300 19.000 0.147 0.000 1.278 131 A HN 0.608 nan 8.150 nan 0.000 0.410 132 Y N -0.853 119.537 120.300 0.149 0.000 2.670 132 Y HA 0.833 5.405 4.550 0.037 0.000 0.334 132 Y C -1.310 174.644 175.900 0.090 0.000 1.185 132 Y CA -1.606 56.569 58.100 0.125 0.000 1.053 132 Y CB 0.658 39.185 38.460 0.112 0.000 1.298 132 Y HN 0.418 nan 8.280 nan 0.000 0.459 133 I N 2.281 122.955 120.570 0.173 0.000 2.342 133 I HA 0.374 4.566 4.170 0.037 0.000 0.291 133 I C 0.196 176.409 176.117 0.160 0.000 1.010 133 I CA -0.035 61.310 61.300 0.075 0.000 1.308 133 I CB 1.243 39.298 38.000 0.092 0.000 1.400 133 I HN 0.663 nan 8.210 nan 0.000 0.488 134 S N 4.643 120.373 115.700 0.050 0.000 2.541 134 S HA 0.402 4.894 4.470 0.037 0.000 0.283 134 S C 0.579 175.266 174.600 0.145 0.000 1.196 134 S CA -0.475 57.810 58.200 0.143 0.000 1.062 134 S CB 0.334 63.582 63.200 0.080 0.000 1.009 134 S HN 0.664 nan 8.310 nan 0.000 0.502 135 N N 1.898 120.690 118.700 0.153 0.000 2.230 135 N HA 0.183 4.945 4.740 0.037 0.000 0.202 135 N C -0.881 174.702 175.510 0.122 0.000 1.119 135 N CA -0.185 52.949 53.050 0.140 0.000 0.851 135 N CB 0.760 39.325 38.487 0.130 0.000 0.990 135 N HN 0.386 nan 8.380 nan 0.000 0.497 136 S N -0.227 115.539 115.700 0.111 0.000 2.649 136 S HA 0.526 5.018 4.470 0.037 0.000 0.274 136 S C -0.443 174.202 174.600 0.075 0.000 1.176 136 S CA -0.654 57.597 58.200 0.084 0.000 0.988 136 S CB 1.098 64.335 63.200 0.060 0.000 1.071 136 S HN 0.154 nan 8.310 nan 0.000 0.478 137 A N 3.182 126.046 122.820 0.074 0.000 2.337 137 A HA 0.674 5.016 4.320 0.037 0.000 0.227 137 A C 1.325 178.927 177.584 0.031 0.000 1.259 137 A CA 0.512 52.596 52.037 0.079 0.000 0.870 137 A CB -1.188 17.812 19.000 0.001 0.000 0.927 137 A HN 2.150 nan 8.150 nan 0.000 0.497 138 G N -1.108 107.703 108.800 0.018 0.000 2.725 138 G HA2 -0.124 3.858 3.960 0.037 0.000 0.220 138 G HA3 -0.124 3.858 3.960 0.037 0.000 0.220 138 G C -0.143 174.783 174.900 0.043 0.000 1.357 138 G CA -0.205 44.904 45.100 0.015 0.000 0.866 138 G HN 0.661 nan 8.290 nan 0.000 0.548 139 L N 0.142 121.408 121.223 0.070 0.000 3.347 139 L HA 0.386 4.748 4.340 0.037 0.000 0.306 139 L C 0.376 177.365 176.870 0.198 0.000 1.301 139 L CA -0.414 54.481 54.840 0.092 0.000 0.985 139 L CB 0.169 42.254 42.059 0.042 0.000 1.400 139 L HN 0.582 nan 8.230 nan 0.000 0.601 140 Y N -0.336 119.983 120.300 0.031 0.000 3.052 140 Y HA 0.338 4.908 4.550 0.033 0.000 0.361 140 Y C 1.291 177.185 175.900 -0.009 0.000 1.255 140 Y CA -0.246 57.884 58.100 0.050 0.000 1.111 140 Y CB 0.351 38.755 38.460 -0.094 0.000 1.361 140 Y HN -0.100 nan 8.280 nan 0.000 0.810 141 L N -0.163 120.583 121.223 -0.795 0.000 2.141 141 L HA -0.147 4.215 4.340 0.037 0.000 0.209 141 L C 2.237 178.940 176.870 -0.277 0.000 1.094 141 L CA 1.576 55.954 54.840 -0.770 0.000 0.763 141 L CB -0.535 40.706 42.059 -1.364 0.000 0.908 141 L HN 0.487 nan 8.230 nan 0.000 0.437 142 S N -0.161 115.358 115.700 -0.301 0.000 2.348 142 S HA -0.225 4.266 4.470 0.037 0.000 0.221 142 S C 1.750 176.146 174.600 -0.340 0.000 1.033 142 S CA 1.852 59.865 58.200 -0.311 0.000 1.010 142 S CB -0.466 62.444 63.200 -0.483 0.000 0.891 142 S HN 0.489 nan 8.310 nan 0.000 0.442 143 N N 0.229 118.834 118.700 -0.157 0.000 2.166 143 N HA -0.161 4.601 4.740 0.037 0.000 0.186 143 N C 1.602 177.196 175.510 0.140 0.000 1.019 143 N CA 1.201 54.240 53.050 -0.019 0.000 0.856 143 N CB -0.379 38.136 38.487 0.047 0.000 0.993 143 N HN 0.442 nan 8.380 nan 0.000 0.426 144 Y N 0.926 121.248 120.300 0.037 0.000 2.097 144 Y HA -0.243 4.340 4.550 0.056 0.000 0.282 144 Y C 2.267 178.237 175.900 0.118 0.000 1.152 144 Y CA 2.283 60.446 58.100 0.105 0.000 1.136 144 Y CB -0.756 37.782 38.460 0.131 0.000 0.975 144 Y HN 0.093 nan 8.280 nan 0.000 0.498 145 V N -1.164 118.856 119.914 0.177 0.000 2.427 145 V HA -0.287 3.855 4.120 0.037 0.000 0.248 145 V C 2.381 178.437 176.094 -0.064 0.000 1.051 145 V CA 2.024 64.325 62.300 0.001 0.000 1.048 145 V CB -1.059 30.837 31.823 0.121 0.000 0.666 145 V HN 0.603 nan 8.190 nan 0.000 0.456 146 M N -0.644 119.021 119.600 0.108 0.000 2.080 146 M HA -0.193 4.309 4.480 0.037 0.000 0.260 146 M C 2.303 178.670 176.300 0.112 0.000 1.068 146 M CA 2.561 57.968 55.300 0.179 0.000 1.109 146 M CB -0.396 32.320 32.600 0.193 0.000 1.342 146 M HN 0.509 nan 8.290 nan 0.000 0.405 147 Y N 0.970 121.287 120.300 0.028 0.000 2.145 147 Y HA -0.218 4.354 4.550 0.037 0.000 0.286 147 Y C 1.904 177.803 175.900 -0.003 0.000 1.145 147 Y CA 1.989 60.124 58.100 0.057 0.000 1.148 147 Y CB -0.348 38.146 38.460 0.057 0.000 0.981 147 Y HN 0.199 nan 8.280 nan 0.000 0.507 148 L N -1.039 120.204 121.223 0.034 0.000 2.079 148 L HA -0.255 4.106 4.340 0.037 0.000 0.210 148 L C 2.787 179.600 176.870 -0.095 0.000 1.081 148 L CA 1.622 56.433 54.840 -0.049 0.000 0.752 148 L CB -0.764 41.189 42.059 -0.178 0.000 0.896 148 L HN 0.222 nan 8.230 nan 0.000 0.433 149 S N -0.015 115.605 115.700 -0.133 0.000 2.355 149 S HA -0.104 4.388 4.470 0.037 0.000 0.222 149 S C 1.965 176.484 174.600 -0.135 0.000 1.031 149 S CA 1.046 59.191 58.200 -0.092 0.000 0.993 149 S CB -0.129 63.084 63.200 0.022 0.000 0.859 149 S HN 0.296 nan 8.310 nan 0.000 0.453 150 L N 0.365 121.446 121.223 -0.237 0.000 2.141 150 L HA -0.057 4.305 4.340 0.037 0.000 0.209 150 L C 2.514 178.893 176.870 -0.819 0.000 1.094 150 L CA 1.545 56.111 54.840 -0.456 0.000 0.763 150 L CB -0.537 41.249 42.059 -0.456 0.000 0.908 150 L HN 0.441 nan 8.230 nan 0.000 0.437 151 H N -1.017 117.528 119.070 -0.875 0.000 2.357 151 H HA -0.218 4.361 4.556 0.038 0.000 0.301 151 H C 2.282 177.379 175.328 -0.385 0.000 1.082 151 H CA 2.026 57.640 56.048 -0.724 0.000 1.342 151 H CB 0.006 29.543 29.762 -0.376 0.000 1.389 151 H HN 0.323 nan 8.280 nan 0.000 0.511 152 H N -0.930 117.903 119.070 -0.396 0.000 2.353 152 H HA -0.116 4.461 4.556 0.035 0.000 0.300 152 H C 2.584 177.635 175.328 -0.462 0.000 1.090 152 H CA 1.924 57.730 56.048 -0.403 0.000 1.327 152 H CB -0.229 29.345 29.762 -0.313 0.000 1.383 152 H HN 0.323 nan 8.280 nan 0.000 0.508 153 S N -0.641 114.904 115.700 -0.258 0.000 2.368 153 S HA -0.158 4.334 4.470 0.037 0.000 0.225 153 S C 2.320 176.751 174.600 -0.282 0.000 1.030 153 S CA 1.102 59.154 58.200 -0.247 0.000 0.999 153 S CB -0.615 62.479 63.200 -0.177 0.000 0.844 153 S HN 0.599 nan 8.310 nan 0.000 0.459 154 A N -0.106 122.499 122.820 -0.359 0.000 1.968 154 A HA 0.036 4.378 4.320 0.037 0.000 0.217 154 A C 2.275 179.700 177.584 -0.265 0.000 1.169 154 A CA 1.878 53.759 52.037 -0.260 0.000 0.638 154 A CB -0.971 17.900 19.000 -0.216 0.000 0.812 154 A HN 0.580 nan 8.150 nan 0.000 0.446 155 T N -0.829 113.473 114.554 -0.420 0.000 3.044 155 T HA 0.054 4.426 4.350 0.037 0.000 0.255 155 T C 1.521 176.006 174.700 -0.359 0.000 1.073 155 T CA 0.936 62.798 62.100 -0.397 0.000 1.125 155 T CB 0.083 68.620 68.868 -0.553 0.000 0.908 155 T HN 0.282 nan 8.240 nan 0.000 0.480 156 K N 0.068 120.187 120.400 -0.470 0.000 2.373 156 K HA 0.374 4.716 4.320 0.037 0.000 0.200 156 K C 1.503 177.980 176.600 -0.205 0.000 1.054 156 K CA 0.586 56.621 56.287 -0.421 0.000 1.065 156 K CB 0.863 32.863 32.500 -0.833 0.000 0.886 156 K HN 0.361 nan 8.250 nan 0.000 0.546 157 G N 1.835 110.528 108.800 -0.177 0.000 2.176 157 G HA2 -0.299 3.683 3.960 0.037 0.000 0.253 157 G HA3 -0.299 3.683 3.960 0.037 0.000 0.253 157 G C -0.136 174.814 174.900 0.084 0.000 0.979 157 G CA 0.822 45.908 45.100 -0.024 0.000 0.641 157 G HN 0.397 nan 8.290 nan 0.000 0.530 158 Y N -1.554 118.732 120.300 -0.022 0.000 2.552 158 Y HA 0.763 5.335 4.550 0.037 0.000 0.337 158 Y C -2.944 173.011 175.900 0.091 0.000 1.094 158 Y CA -2.618 55.490 58.100 0.013 0.000 1.028 158 Y CB 0.952 39.417 38.460 0.009 0.000 1.321 158 Y HN 0.087 nan 8.280 nan 0.000 0.456 159 P HA 0.167 nan 4.420 nan 0.000 0.272 159 P C -0.461 176.876 177.300 0.062 0.000 1.230 159 P CA -0.208 62.976 63.100 0.141 0.000 0.788 159 P CB 1.901 33.637 31.700 0.060 0.000 0.949 160 K N 0.800 121.234 120.400 0.058 0.000 2.097 160 K HA 0.003 4.345 4.320 0.037 0.000 0.206 160 K C 0.966 177.570 176.600 0.006 0.000 1.049 160 K CA 1.408 57.711 56.287 0.027 0.000 0.933 160 K CB -0.160 32.354 32.500 0.023 0.000 0.717 160 K HN 0.503 nan 8.250 nan 0.000 0.442 161 M N 0.078 119.678 119.600 0.000 0.000 2.395 161 M HA 0.231 4.733 4.480 0.037 0.000 0.307 161 M C -1.010 175.278 176.300 -0.020 0.000 1.091 161 M CA -0.497 54.798 55.300 -0.009 0.000 0.919 161 M CB 2.552 35.144 32.600 -0.014 0.000 1.662 161 M HN -0.172 nan 8.290 nan 0.000 0.440 162 S N 1.398 117.092 115.700 -0.010 0.000 2.536 162 S HA 0.966 5.458 4.470 0.037 0.000 0.271 162 S C -0.930 173.695 174.600 0.042 0.000 1.134 162 S CA -0.334 57.865 58.200 -0.000 0.000 0.897 162 S CB 1.976 65.186 63.200 0.016 0.000 1.094 162 S HN 0.997 nan 8.310 nan 0.000 0.473 163 G N 1.877 110.713 108.800 0.059 0.000 2.550 163 G HA2 0.637 4.619 3.960 0.037 0.000 0.293 163 G HA3 0.637 4.619 3.960 0.037 0.000 0.293 163 G C -2.363 172.637 174.900 0.167 0.000 1.402 163 G CA -0.532 44.639 45.100 0.120 0.000 0.784 163 G HN 0.641 nan 8.290 nan 0.000 0.482 164 F N -0.187 119.794 119.950 0.052 0.000 2.565 164 F HA 0.818 5.366 4.527 0.036 0.000 0.313 164 F C -0.682 175.101 175.800 -0.029 0.000 1.091 164 F CA -1.098 56.917 58.000 0.026 0.000 0.915 164 F CB 2.025 41.046 39.000 0.034 0.000 1.208 164 F HN 0.329 nan 8.300 nan 0.000 0.453 165 I N 4.678 125.139 120.570 -0.182 0.000 2.478 165 I HA 0.269 4.461 4.170 0.037 0.000 0.287 165 I C -1.100 175.029 176.117 0.020 0.000 1.042 165 I CA -0.583 60.702 61.300 -0.025 0.000 1.067 165 I CB 1.957 39.893 38.000 -0.108 0.000 1.233 165 I HN 0.592 nan 8.210 nan 0.000 0.431 166 H N 4.208 123.420 119.070 0.238 0.000 2.463 166 H HA 0.608 5.185 4.556 0.035 0.000 0.332 166 H C -0.460 174.935 175.328 0.112 0.000 1.127 166 H CA -0.419 55.777 56.048 0.247 0.000 1.238 166 H CB 1.904 31.794 29.762 0.215 0.000 1.478 166 H HN 0.384 nan 8.280 nan 0.000 0.499 167 V N 1.691 121.763 119.914 0.263 0.000 2.815 167 V HA 0.649 4.791 4.120 0.037 0.000 0.314 167 V C -2.836 173.346 176.094 0.147 0.000 1.064 167 V CA -2.732 59.665 62.300 0.162 0.000 0.952 167 V CB 2.078 33.978 31.823 0.127 0.000 1.020 167 V HN 0.578 nan 8.190 nan 0.000 0.439 168 P HA 0.337 nan 4.420 nan 0.000 0.277 168 P C -1.099 176.285 177.300 0.139 0.000 1.276 168 P CA -0.208 62.952 63.100 0.099 0.000 0.788 168 P CB 0.167 31.946 31.700 0.131 0.000 1.114 169 Y N -0.198 120.166 120.300 0.107 0.000 2.457 169 Y HA 0.109 4.681 4.550 0.036 0.000 0.341 169 Y C 1.165 177.122 175.900 0.095 0.000 1.240 169 Y CA 0.166 58.321 58.100 0.093 0.000 1.437 169 Y CB -0.400 38.096 38.460 0.061 0.000 1.328 169 Y HN 0.134 nan 8.280 nan 0.000 0.588 170 I N 0.398 121.139 120.570 0.285 0.000 2.664 170 I HA 0.378 4.570 4.170 0.037 0.000 0.308 170 I C -2.128 174.066 176.117 0.130 0.000 0.984 170 I CA -2.507 58.912 61.300 0.198 0.000 1.213 170 I CB 1.329 39.457 38.000 0.214 0.000 1.379 170 I HN 0.319 nan 8.210 nan 0.000 0.501 171 P HA -0.276 nan 4.420 nan 0.000 0.217 171 P C 1.183 178.489 177.300 0.009 0.000 1.158 171 P CA 2.209 65.337 63.100 0.047 0.000 0.887 171 P CB -0.105 31.625 31.700 0.050 0.000 0.792 172 E N -0.128 120.081 120.200 0.015 0.000 2.267 172 E HA -0.238 4.134 4.350 0.037 0.000 0.197 172 E C 1.762 178.334 176.600 -0.045 0.000 0.998 172 E CA 0.942 57.334 56.400 -0.012 0.000 0.830 172 E CB -0.904 28.793 29.700 -0.006 0.000 0.751 172 E HN 0.415 nan 8.360 nan 0.000 0.491 173 Q N -0.042 119.724 119.800 -0.057 0.000 2.378 173 Q HA -0.004 4.358 4.340 0.037 0.000 0.205 173 Q C 1.915 177.742 176.000 -0.288 0.000 0.954 173 Q CA 0.415 56.129 55.803 -0.147 0.000 0.901 173 Q CB 0.221 28.893 28.738 -0.110 0.000 0.981 173 Q HN 0.392 nan 8.270 nan 0.000 0.483 174 I N 0.461 120.898 120.570 -0.221 0.000 2.716 174 I HA -0.164 4.028 4.170 0.037 0.000 0.259 174 I C 2.046 178.080 176.117 -0.138 0.000 1.172 174 I CA 0.584 61.753 61.300 -0.219 0.000 1.478 174 I CB -0.791 37.136 38.000 -0.123 0.000 1.104 174 I HN 0.173 nan 8.210 nan 0.000 0.439 175 I N 2.449 122.961 120.570 -0.096 0.000 2.091 175 I HA -0.331 3.861 4.170 0.037 0.000 0.240 175 I C 2.107 178.184 176.117 -0.068 0.000 1.046 175 I CA 2.259 63.520 61.300 -0.066 0.000 1.306 175 I CB -1.735 36.236 38.000 -0.049 0.000 1.018 175 I HN 0.349 nan 8.210 nan 0.000 0.404 176 D N 0.261 120.613 120.400 -0.079 0.000 2.363 176 D HA -0.120 4.542 4.640 0.037 0.000 0.220 176 D C 1.675 177.931 176.300 -0.075 0.000 0.994 176 D CA 0.573 54.533 54.000 -0.068 0.000 0.890 176 D CB -0.202 40.560 40.800 -0.063 0.000 0.906 176 D HN 0.243 nan 8.370 nan 0.000 0.530 177 K N 0.642 120.981 120.400 -0.102 0.000 2.116 177 K HA 0.070 4.412 4.320 0.037 0.000 0.203 177 K C 2.185 178.749 176.600 -0.061 0.000 1.052 177 K CA 0.368 56.597 56.287 -0.096 0.000 0.952 177 K CB -0.256 32.155 32.500 -0.148 0.000 0.729 177 K HN 0.321 nan 8.250 nan 0.000 0.446 178 I N 1.124 121.660 120.570 -0.057 0.000 2.236 178 I HA -0.252 3.940 4.170 0.037 0.000 0.249 178 I C 2.382 178.482 176.117 -0.028 0.000 1.102 178 I CA 1.633 62.911 61.300 -0.036 0.000 1.365 178 I CB -0.762 37.218 38.000 -0.033 0.000 1.051 178 I HN 0.228 nan 8.210 nan 0.000 0.420 179 G N 0.820 109.601 108.800 -0.030 0.000 2.421 179 G HA2 -0.151 3.831 3.960 0.037 0.000 0.217 179 G HA3 -0.151 3.831 3.960 0.037 0.000 0.217 179 G C 1.433 176.320 174.900 -0.021 0.000 1.143 179 G CA 0.203 45.289 45.100 -0.023 0.000 0.784 179 G HN 0.189 nan 8.290 nan 0.000 0.541 180 K N 1.030 121.415 120.400 -0.025 0.000 2.591 180 K HA 0.133 4.475 4.320 0.037 0.000 0.197 180 K C 1.222 177.814 176.600 -0.015 0.000 1.026 180 K CA 0.213 56.488 56.287 -0.020 0.000 1.127 180 K CB -0.662 31.824 32.500 -0.024 0.000 0.871 180 K HN 0.351 nan 8.250 nan 0.000 0.507 181 G N 1.982 110.773 108.800 -0.014 0.000 2.370 181 G HA2 -0.218 3.764 3.960 0.037 0.000 0.295 181 G HA3 -0.218 3.764 3.960 0.037 0.000 0.295 181 G C -0.482 174.414 174.900 -0.007 0.000 1.045 181 G CA 0.075 45.169 45.100 -0.009 0.000 1.199 181 G HN 0.260 nan 8.290 nan 0.000 0.513 182 Q N -1.729 118.065 119.800 -0.009 0.000 2.837 182 Q HA 0.315 4.677 4.340 0.037 0.000 0.239 182 Q C -1.088 174.907 176.000 -0.007 0.000 1.001 182 Q CA -0.456 55.346 55.803 -0.002 0.000 0.960 182 Q CB 1.550 30.291 28.738 0.004 0.000 1.923 182 Q HN 0.781 nan 8.270 nan 0.000 0.471 183 V N 4.765 124.681 119.914 0.003 0.000 2.327 183 V HA 0.430 4.572 4.120 0.037 0.000 0.272 183 V C -1.886 174.225 176.094 0.029 0.000 1.019 183 V CA -1.040 61.261 62.300 0.002 0.000 0.814 183 V CB 1.103 32.927 31.823 0.002 0.000 1.040 183 V HN 0.523 nan 8.190 nan 0.000 0.440 184 P HA 0.399 nan 4.420 nan 0.000 0.274 184 P C -2.734 174.641 177.300 0.125 0.000 1.246 184 P CA -1.431 61.739 63.100 0.118 0.000 0.795 184 P CB 0.286 32.128 31.700 0.238 0.000 1.006 185 P HA 0.164 nan 4.420 nan 0.000 0.272 185 P C -0.314 177.092 177.300 0.176 0.000 1.230 185 P CA 0.125 63.301 63.100 0.126 0.000 0.788 185 P CB 0.381 32.147 31.700 0.110 0.000 0.949 186 S N 0.667 116.451 115.700 0.139 0.000 2.638 186 S HA 0.834 5.326 4.470 0.037 0.000 0.274 186 S C -1.117 173.556 174.600 0.123 0.000 1.157 186 S CA -0.834 57.461 58.200 0.158 0.000 0.826 186 S CB 1.553 64.831 63.200 0.129 0.000 1.139 186 S HN 0.467 nan 8.310 nan 0.000 0.474 187 M N 2.363 122.039 119.600 0.128 0.000 2.371 187 M HA 0.473 4.975 4.480 0.037 0.000 0.287 187 M C -0.487 175.876 176.300 0.104 0.000 1.149 187 M CA -0.376 54.985 55.300 0.101 0.000 0.929 187 M CB 2.278 34.936 32.600 0.096 0.000 1.683 187 M HN 1.093 nan 8.290 nan 0.000 0.470 188 S N 2.815 118.565 115.700 0.083 0.000 2.563 188 S HA -0.025 4.467 4.470 0.037 0.000 0.284 188 S C 0.648 175.309 174.600 0.101 0.000 1.331 188 S CA -0.051 58.206 58.200 0.096 0.000 1.047 188 S CB 0.392 63.634 63.200 0.070 0.000 0.859 188 S HN 0.825 nan 8.310 nan 0.000 0.514 189 Y N 2.551 122.880 120.300 0.048 0.000 2.181 189 Y HA -0.107 4.464 4.550 0.036 0.000 0.288 189 Y C 2.005 177.926 175.900 0.036 0.000 1.146 189 Y CA 2.298 60.426 58.100 0.047 0.000 1.164 189 Y CB -0.608 37.876 38.460 0.041 0.000 0.982 189 Y HN 0.837 nan 8.280 nan 0.000 0.515 190 E N -0.048 120.121 120.200 -0.052 0.000 2.085 190 E HA -0.266 4.106 4.350 0.037 0.000 0.194 190 E C 2.355 178.866 176.600 -0.148 0.000 0.994 190 E CA 1.902 58.235 56.400 -0.111 0.000 0.801 190 E CB -0.475 29.230 29.700 0.009 0.000 0.743 190 E HN 0.649 nan 8.360 nan 0.000 0.453 191 M N -0.165 119.384 119.600 -0.084 0.000 2.156 191 M HA -0.117 4.385 4.480 0.037 0.000 0.264 191 M C 1.800 178.044 176.300 -0.093 0.000 1.067 191 M CA 1.116 56.380 55.300 -0.059 0.000 1.131 191 M CB 0.149 32.745 32.600 -0.008 0.000 1.368 191 M HN 0.035 nan 8.290 nan 0.000 0.416 192 V N 0.918 120.756 119.914 -0.127 0.000 2.343 192 V HA -0.255 3.887 4.120 0.037 0.000 0.247 192 V C 2.350 178.322 176.094 -0.204 0.000 1.051 192 V CA 1.587 63.812 62.300 -0.124 0.000 1.036 192 V CB -0.794 30.982 31.823 -0.079 0.000 0.654 192 V HN 0.568 nan 8.190 nan 0.000 0.451 193 L N 0.506 121.497 121.223 -0.387 0.000 2.027 193 L HA -0.132 4.230 4.340 0.037 0.000 0.206 193 L C 2.387 179.147 176.870 -0.184 0.000 1.074 193 L CA 2.332 56.960 54.840 -0.353 0.000 0.745 193 L CB -0.748 40.989 42.059 -0.537 0.000 0.898 193 L HN 0.376 nan 8.230 nan 0.000 0.433 194 E N -0.073 120.035 120.200 -0.153 0.000 2.110 194 E HA -0.166 4.206 4.350 0.037 0.000 0.193 194 E C 2.095 178.653 176.600 -0.070 0.000 0.988 194 E CA 1.448 57.795 56.400 -0.089 0.000 0.804 194 E CB -0.361 29.301 29.700 -0.064 0.000 0.745 194 E HN 0.559 nan 8.360 nan 0.000 0.458 195 A N -0.007 122.771 122.820 -0.069 0.000 1.908 195 A HA -0.160 4.182 4.320 0.037 0.000 0.218 195 A C 2.482 180.029 177.584 -0.061 0.000 1.181 195 A CA 1.745 53.752 52.037 -0.049 0.000 0.627 195 A CB -0.781 18.199 19.000 -0.034 0.000 0.818 195 A HN 0.207 nan 8.150 nan 0.000 0.445 196 V N 0.090 119.958 119.914 -0.078 0.000 2.358 196 V HA -0.255 3.887 4.120 0.037 0.000 0.246 196 V C 2.419 178.468 176.094 -0.076 0.000 1.047 196 V CA 2.267 64.516 62.300 -0.085 0.000 1.035 196 V CB -0.674 31.092 31.823 -0.095 0.000 0.658 196 V HN 0.540 nan 8.190 nan 0.000 0.452 197 K N -0.206 120.151 120.400 -0.071 0.000 2.057 197 K HA -0.139 4.203 4.320 0.037 0.000 0.207 197 K C 2.097 178.666 176.600 -0.051 0.000 1.049 197 K CA 1.395 57.646 56.287 -0.059 0.000 0.931 197 K CB -0.433 32.034 32.500 -0.055 0.000 0.714 197 K HN 0.323 nan 8.250 nan 0.000 0.440 198 V N 1.451 121.336 119.914 -0.048 0.000 2.343 198 V HA -0.271 3.871 4.120 0.037 0.000 0.247 198 V C 2.370 178.437 176.094 -0.045 0.000 1.051 198 V CA 2.041 64.317 62.300 -0.041 0.000 1.036 198 V CB -0.664 31.139 31.823 -0.034 0.000 0.654 198 V HN 0.371 nan 8.190 nan 0.000 0.451 199 A N -0.095 122.693 122.820 -0.053 0.000 1.902 199 A HA -0.193 4.149 4.320 0.037 0.000 0.217 199 A C 2.172 179.722 177.584 -0.057 0.000 1.181 199 A CA 1.997 53.999 52.037 -0.058 0.000 0.623 199 A CB -0.543 18.415 19.000 -0.069 0.000 0.818 199 A HN 0.516 nan 8.150 nan 0.000 0.443 200 I N -0.451 120.083 120.570 -0.060 0.000 2.179 200 I HA -0.285 3.907 4.170 0.037 0.000 0.242 200 I C 2.519 178.610 176.117 -0.042 0.000 1.088 200 I CA 1.782 63.049 61.300 -0.055 0.000 1.357 200 I CB -0.541 37.426 38.000 -0.055 0.000 1.051 200 I HN 0.439 nan 8.210 nan 0.000 0.409 201 E N 0.357 120.533 120.200 -0.039 0.000 2.058 201 E HA -0.190 4.182 4.350 0.037 0.000 0.194 201 E C 2.299 178.882 176.600 -0.029 0.000 0.997 201 E CA 1.459 57.840 56.400 -0.031 0.000 0.801 201 E CB -0.134 29.549 29.700 -0.029 0.000 0.746 201 E HN 0.293 nan 8.360 nan 0.000 0.450 202 V N 1.322 121.216 119.914 -0.032 0.000 2.358 202 V HA -0.258 3.884 4.120 0.037 0.000 0.246 202 V C 2.304 178.381 176.094 -0.028 0.000 1.047 202 V CA 1.757 64.039 62.300 -0.030 0.000 1.035 202 V CB -0.716 31.086 31.823 -0.035 0.000 0.658 202 V HN 0.327 nan 8.190 nan 0.000 0.452 203 A N -0.151 122.650 122.820 -0.032 0.000 1.902 203 A HA -0.161 4.181 4.320 0.037 0.000 0.217 203 A C 2.231 179.801 177.584 -0.023 0.000 1.181 203 A CA 1.785 53.804 52.037 -0.030 0.000 0.623 203 A CB -0.557 18.421 19.000 -0.038 0.000 0.818 203 A HN 0.489 nan 8.150 nan 0.000 0.443 204 L N -0.741 120.468 121.223 -0.024 0.000 2.042 204 L HA -0.235 4.127 4.340 0.037 0.000 0.210 204 L C 2.649 179.510 176.870 -0.016 0.000 1.076 204 L CA 1.817 56.646 54.840 -0.018 0.000 0.749 204 L CB -0.577 41.471 42.059 -0.018 0.000 0.893 204 L HN 0.492 nan 8.230 nan 0.000 0.432 205 E N -0.369 119.821 120.200 -0.017 0.000 2.072 205 E HA -0.258 4.114 4.350 0.037 0.000 0.191 205 E C 1.982 178.574 176.600 -0.013 0.000 0.985 205 E CA 1.077 57.468 56.400 -0.015 0.000 0.801 205 E CB 0.032 29.723 29.700 -0.016 0.000 0.750 205 E HN 0.294 nan 8.360 nan 0.000 0.452 206 E N 0.469 120.660 120.200 -0.015 0.000 2.358 206 E HA -0.056 4.316 4.350 0.037 0.000 0.195 206 E C -0.084 176.510 176.600 -0.010 0.000 1.010 206 E CA 0.075 56.467 56.400 -0.013 0.000 0.856 206 E CB 0.179 29.869 29.700 -0.016 0.000 0.795 206 E HN -0.025 nan 8.360 nan 0.000 0.504 207 L N 1.389 122.606 121.223 -0.010 0.000 2.325 207 L HA 0.263 4.625 4.340 0.037 0.000 0.284 207 L C -0.370 176.497 176.870 -0.006 0.000 1.089 207 L CA -0.043 54.793 54.840 -0.007 0.000 0.836 207 L CB -0.013 42.041 42.059 -0.008 0.000 1.184 207 L HN 0.188 nan 8.230 nan 0.000 0.444 208 L N 0.000 121.220 121.223 -0.004 0.000 2.949 208 L HA 0.000 4.362 4.340 0.037 0.000 0.249 208 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 208 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502