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 1j2z_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKIAKTAIIS PKAEINKGVE IGEFCVIGDG VKLDEGVKLH NNVTLQGHTF DATA SEQUENCE VGKNTEIFPF AVLGTQPQDL KYKGEYSELI IGEDNLIREF CMINPGTEGG DATA SEQUENCE IKKTLIGDKN LLMAYVHVAH DCVIGSHCIL ANGVTLAGHI EIGDYVNIGG DATA SEQUENCE LTAIHQFVRI AKGCMIAGKS ALGKDVPPYC TVEGNRAFIR GLNRHRMRQL DATA SEQUENCE LESKDIDFIY ALYKRLFRPI PSLRESAKLE LEEHANNPFV KEICSFILES DATA SEQUENCE SRGVAYKSS 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 0.000 174.559 174.600 -0.069 0.000 1.055 2 S CA 0.000 58.160 58.200 -0.066 0.000 1.107 2 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 3 K N 2.008 122.357 120.400 -0.084 0.000 2.378 3 K HA 0.706 5.026 4.320 0.000 0.000 0.252 3 K C -1.407 175.136 176.600 -0.095 0.000 0.931 3 K CA -0.537 55.699 56.287 -0.085 0.000 0.794 3 K CB 0.828 33.274 32.500 -0.090 0.000 1.181 3 K HN 0.284 nan 8.250 nan 0.000 0.425 4 I N 3.794 124.313 120.570 -0.085 0.000 2.354 4 I HA 0.391 4.561 4.170 0.000 0.000 0.286 4 I C -0.027 176.033 176.117 -0.096 0.000 1.007 4 I CA -1.177 60.070 61.300 -0.088 0.000 1.167 4 I CB 1.754 39.713 38.000 -0.069 0.000 1.320 4 I HN 0.762 nan 8.210 nan 0.000 0.458 5 A N 6.069 128.816 122.820 -0.121 0.000 2.540 5 A HA 0.014 4.334 4.320 0.000 0.000 0.239 5 A C 1.429 178.939 177.584 -0.123 0.000 1.061 5 A CA 0.107 52.057 52.037 -0.146 0.000 0.758 5 A CB 0.198 19.074 19.000 -0.207 0.000 0.991 5 A HN 0.918 nan 8.150 nan 0.000 0.502 6 K N 1.236 121.567 120.400 -0.115 0.000 2.211 6 K HA -0.133 4.188 4.320 0.000 0.000 0.203 6 K C 1.737 178.290 176.600 -0.078 0.000 1.050 6 K CA 1.856 58.094 56.287 -0.081 0.000 0.945 6 K CB -0.156 32.305 32.500 -0.066 0.000 0.732 6 K HN 0.915 nan 8.250 nan 0.000 0.451 7 T N -1.690 112.779 114.554 -0.140 0.000 3.055 7 T HA 0.181 4.531 4.350 0.000 0.000 0.265 7 T C 0.777 175.454 174.700 -0.038 0.000 1.111 7 T CA 0.217 62.249 62.100 -0.114 0.000 1.118 7 T CB -0.106 68.533 68.868 -0.382 0.000 0.909 7 T HN 0.198 nan 8.240 nan 0.000 0.501 8 A N 2.049 124.822 122.820 -0.079 0.000 2.498 8 A HA 0.505 4.825 4.320 0.000 0.000 0.239 8 A C 0.283 177.875 177.584 0.014 0.000 1.068 8 A CA -0.416 51.609 52.037 -0.020 0.000 0.766 8 A CB -0.139 18.829 19.000 -0.054 0.000 1.003 8 A HN 0.443 nan 8.150 nan 0.000 0.497 9 I N 3.274 123.867 120.570 0.039 0.000 2.307 9 I HA 0.322 4.492 4.170 0.000 0.000 0.289 9 I C -0.290 175.838 176.117 0.017 0.000 1.021 9 I CA -0.022 61.298 61.300 0.033 0.000 1.224 9 I CB 0.374 38.402 38.000 0.048 0.000 1.376 9 I HN 0.429 nan 8.210 nan 0.000 0.470 10 I N 4.453 125.028 120.570 0.008 0.000 2.439 10 I HA 0.173 4.343 4.170 0.000 0.000 0.285 10 I C 0.599 176.719 176.117 0.005 0.000 1.021 10 I CA -0.578 60.723 61.300 0.002 0.000 1.091 10 I CB 2.002 39.997 38.000 -0.009 0.000 1.242 10 I HN 0.494 nan 8.210 nan 0.000 0.439 11 S N 7.979 123.684 115.700 0.008 0.000 2.552 11 S HA 0.154 4.624 4.470 0.000 0.000 0.289 11 S C -0.983 173.624 174.600 0.011 0.000 1.304 11 S CA -0.808 57.399 58.200 0.011 0.000 1.063 11 S CB 0.673 63.881 63.200 0.014 0.000 0.848 11 S HN 0.523 nan 8.310 nan 0.000 0.499 12 P HA -0.043 nan 4.420 nan 0.000 0.226 12 P C 0.382 177.693 177.300 0.017 0.000 1.153 12 P CA 0.984 64.091 63.100 0.012 0.000 0.777 12 P CB 0.084 31.791 31.700 0.012 0.000 0.794 13 K N -0.442 119.972 120.400 0.022 0.000 2.400 13 K HA 0.219 4.539 4.320 0.000 0.000 0.194 13 K C 1.205 177.826 176.600 0.036 0.000 1.033 13 K CA -0.112 56.193 56.287 0.031 0.000 1.021 13 K CB 0.071 32.594 32.500 0.038 0.000 0.808 13 K HN 0.075 nan 8.250 nan 0.000 0.505 14 A N 2.005 124.842 122.820 0.028 0.000 2.386 14 A HA 0.095 4.415 4.320 0.000 0.000 0.248 14 A C -0.228 177.371 177.584 0.025 0.000 1.082 14 A CA -0.157 51.897 52.037 0.028 0.000 0.789 14 A CB 0.339 19.347 19.000 0.014 0.000 1.025 14 A HN 0.042 nan 8.150 nan 0.000 0.490 15 E N 1.636 121.855 120.200 0.031 0.000 2.092 15 E HA 0.358 4.708 4.350 0.000 0.000 0.271 15 E C -1.013 175.593 176.600 0.008 0.000 0.919 15 E CA -0.306 56.111 56.400 0.030 0.000 0.760 15 E CB 1.276 31.010 29.700 0.056 0.000 1.106 15 E HN 0.409 nan 8.360 nan 0.000 0.408 16 I N 2.558 123.126 120.570 -0.003 0.000 2.359 16 I HA 0.229 4.399 4.170 0.000 0.000 0.284 16 I C 0.798 176.904 176.117 -0.019 0.000 1.018 16 I CA -0.636 60.650 61.300 -0.023 0.000 1.173 16 I CB 0.550 38.533 38.000 -0.028 0.000 1.326 16 I HN 0.376 nan 8.210 nan 0.000 0.462 17 N N 3.733 122.420 118.700 -0.023 0.000 2.294 17 N HA 0.037 4.777 4.740 0.000 0.000 0.248 17 N C 0.279 175.775 175.510 -0.023 0.000 1.300 17 N CA -0.465 52.577 53.050 -0.014 0.000 0.925 17 N CB 0.902 39.384 38.487 -0.008 0.000 1.188 17 N HN 0.354 nan 8.380 nan 0.000 0.512 18 K N -0.392 119.998 120.400 -0.018 0.000 2.258 18 K HA 0.205 4.525 4.320 0.000 0.000 0.264 18 K C 0.561 177.142 176.600 -0.031 0.000 1.007 18 K CA 0.883 57.157 56.287 -0.022 0.000 0.941 18 K CB 0.301 32.792 32.500 -0.015 0.000 0.966 18 K HN 0.679 nan 8.250 nan 0.000 0.480 19 G N 0.830 109.608 108.800 -0.036 0.000 2.189 19 G HA2 -0.227 3.733 3.960 0.000 0.000 0.267 19 G HA3 -0.227 3.733 3.960 0.000 0.000 0.267 19 G C -0.205 174.661 174.900 -0.057 0.000 0.975 19 G CA 0.317 45.391 45.100 -0.043 0.000 0.644 19 G HN 0.509 nan 8.290 nan 0.000 0.537 20 V N 0.917 120.795 119.914 -0.060 0.000 2.555 20 V HA 0.389 4.509 4.120 0.000 0.000 0.286 20 V C 0.556 176.599 176.094 -0.085 0.000 1.044 20 V CA 0.042 62.298 62.300 -0.075 0.000 1.026 20 V CB 1.426 33.205 31.823 -0.073 0.000 0.981 20 V HN 0.408 nan 8.190 nan 0.000 0.480 21 E N 5.055 125.193 120.200 -0.104 0.000 2.166 21 E HA 0.607 4.957 4.350 0.000 0.000 0.275 21 E C -1.027 175.492 176.600 -0.134 0.000 0.941 21 E CA -0.455 55.870 56.400 -0.125 0.000 0.784 21 E CB 2.186 31.793 29.700 -0.154 0.000 1.115 21 E HN 0.531 nan 8.360 nan 0.000 0.399 22 I N 2.378 122.870 120.570 -0.129 0.000 2.439 22 I HA 0.301 4.471 4.170 0.000 0.000 0.285 22 I C 0.621 176.651 176.117 -0.145 0.000 1.021 22 I CA -0.715 60.511 61.300 -0.123 0.000 1.091 22 I CB 1.833 39.777 38.000 -0.093 0.000 1.242 22 I HN 0.559 nan 8.210 nan 0.000 0.439 23 G N 4.806 113.510 108.800 -0.160 0.000 2.653 23 G HA2 0.212 4.172 3.960 0.000 0.000 0.265 23 G HA3 0.212 4.172 3.960 0.000 0.000 0.265 23 G C -0.044 174.745 174.900 -0.184 0.000 1.237 23 G CA -0.446 44.546 45.100 -0.179 0.000 0.946 23 G HN 0.562 nan 8.290 nan 0.000 0.522 24 E N -0.518 119.534 120.200 -0.247 0.000 2.413 24 E HA 0.025 4.375 4.350 0.000 0.000 0.263 24 E C 0.009 176.430 176.600 -0.298 0.000 1.015 24 E CA 0.224 56.352 56.400 -0.453 0.000 0.916 24 E CB 0.207 29.520 29.700 -0.645 0.000 0.947 24 E HN 0.431 nan 8.360 nan 0.000 0.440 25 F N -2.020 117.919 119.950 -0.019 0.000 3.069 25 F HA -0.298 4.229 4.527 0.000 0.000 0.285 25 F C 0.700 176.500 175.800 0.000 0.000 0.827 25 F CA -0.182 57.819 58.000 0.001 0.000 1.108 25 F CB -2.052 36.965 39.000 0.027 0.000 1.252 25 F HN 0.346 nan 8.300 nan 0.000 0.483 26 C N 1.043 120.393 119.300 0.083 0.000 2.689 26 C HA 0.474 4.934 4.460 0.000 0.000 0.409 26 C C 0.997 176.024 174.990 0.062 0.000 1.293 26 C CA -0.478 58.571 59.018 0.053 0.000 2.136 26 C CB 0.814 28.549 27.740 -0.009 0.000 2.719 26 C HN 0.145 nan 8.230 nan 0.000 0.644 27 V N 4.717 124.663 119.914 0.053 0.000 2.376 27 V HA 0.433 4.553 4.120 0.000 0.000 0.287 27 V C -0.208 175.898 176.094 0.021 0.000 1.015 27 V CA -0.050 62.277 62.300 0.044 0.000 0.834 27 V CB 1.002 32.855 31.823 0.052 0.000 1.001 27 V HN 0.647 nan 8.190 nan 0.000 0.428 28 I N 4.308 124.885 120.570 0.012 0.000 2.411 28 I HA 0.525 4.695 4.170 0.000 0.000 0.284 28 I C 1.041 177.159 176.117 0.002 0.000 1.012 28 I CA -0.331 60.970 61.300 0.000 0.000 1.119 28 I CB 1.761 39.756 38.000 -0.008 0.000 1.261 28 I HN 0.686 nan 8.210 nan 0.000 0.448 29 G N 3.165 111.964 108.800 -0.003 0.000 2.651 29 G HA2 0.041 4.001 3.960 0.000 0.000 0.260 29 G HA3 0.041 4.001 3.960 0.000 0.000 0.260 29 G C 0.614 175.515 174.900 0.003 0.000 1.216 29 G CA -0.255 44.842 45.100 -0.006 0.000 0.913 29 G HN 0.811 nan 8.290 nan 0.000 0.535 30 D N -1.784 118.620 120.400 0.007 0.000 2.378 30 D HA 0.073 4.713 4.640 0.000 0.000 0.227 30 D C 1.558 177.889 176.300 0.051 0.000 1.012 30 D CA 0.696 54.712 54.000 0.027 0.000 0.905 30 D CB -0.051 40.768 40.800 0.032 0.000 0.895 30 D HN 0.438 nan 8.370 nan 0.000 0.532 31 G N -0.222 108.602 108.800 0.040 0.000 3.519 31 G HA2 0.298 4.258 3.960 0.000 0.000 0.269 31 G HA3 0.298 4.258 3.960 0.000 0.000 0.269 31 G C 0.023 174.982 174.900 0.098 0.000 1.028 31 G CA -0.297 44.867 45.100 0.106 0.000 0.809 31 G HN 0.170 nan 8.290 nan 0.000 0.521 32 V N 0.668 120.614 119.914 0.053 0.000 2.686 32 V HA 0.432 4.552 4.120 0.000 0.000 0.295 32 V C -0.141 175.983 176.094 0.050 0.000 1.057 32 V CA -0.268 62.057 62.300 0.042 0.000 1.012 32 V CB 1.503 33.328 31.823 0.003 0.000 1.006 32 V HN 0.169 nan 8.190 nan 0.000 0.477 33 K N 4.757 125.181 120.400 0.040 0.000 2.507 33 K HA 0.660 4.980 4.320 0.000 0.000 0.251 33 K C -1.624 174.875 176.600 -0.168 0.000 0.943 33 K CA -0.547 55.756 56.287 0.027 0.000 0.794 33 K CB 2.165 34.804 32.500 0.233 0.000 1.188 33 K HN 0.459 nan 8.250 nan 0.000 0.428 34 L N 2.474 123.602 121.223 -0.159 0.000 2.343 34 L HA 0.335 4.675 4.340 0.000 0.000 0.278 34 L C -0.218 176.528 176.870 -0.205 0.000 0.996 34 L CA -0.938 53.761 54.840 -0.235 0.000 0.831 34 L CB 1.357 43.330 42.059 -0.143 0.000 1.232 34 L HN 0.612 nan 8.230 nan 0.000 0.413 35 D N 2.067 122.281 120.400 -0.309 0.000 2.398 35 D HA 0.006 4.646 4.640 0.000 0.000 0.247 35 D C 0.078 176.324 176.300 -0.090 0.000 1.227 35 D CA -0.225 53.690 54.000 -0.142 0.000 0.980 35 D CB 0.960 41.693 40.800 -0.111 0.000 1.106 35 D HN 0.535 nan 8.370 nan 0.000 0.493 36 E N -0.649 119.530 120.200 -0.036 0.000 2.502 36 E HA 0.136 4.486 4.350 0.000 0.000 0.261 36 E C 0.704 177.277 176.600 -0.045 0.000 0.974 36 E CA 0.798 57.179 56.400 -0.032 0.000 0.936 36 E CB -0.061 29.633 29.700 -0.010 0.000 0.926 36 E HN 0.631 nan 8.360 nan 0.000 0.459 37 G N 2.721 111.491 108.800 -0.049 0.000 2.189 37 G HA2 -0.288 3.672 3.960 0.000 0.000 0.267 37 G HA3 -0.288 3.672 3.960 0.000 0.000 0.267 37 G C 0.296 175.155 174.900 -0.068 0.000 0.975 37 G CA 0.196 45.264 45.100 -0.053 0.000 0.644 37 G HN 0.536 nan 8.290 nan 0.000 0.537 38 V N 0.817 120.681 119.914 -0.084 0.000 2.673 38 V HA 0.357 4.477 4.120 0.000 0.000 0.303 38 V C 0.803 176.837 176.094 -0.100 0.000 1.046 38 V CA 0.945 63.187 62.300 -0.097 0.000 1.126 38 V CB 1.568 33.318 31.823 -0.122 0.000 0.934 38 V HN 0.433 nan 8.190 nan 0.000 0.487 39 K N 5.773 126.111 120.400 -0.102 0.000 2.450 39 K HA 0.552 4.872 4.320 0.000 0.000 0.257 39 K C -1.392 175.133 176.600 -0.124 0.000 0.953 39 K CA -0.605 55.601 56.287 -0.136 0.000 0.844 39 K CB 0.970 33.371 32.500 -0.165 0.000 1.103 39 K HN 0.604 nan 8.250 nan 0.000 0.429 40 L N 5.247 126.388 121.223 -0.136 0.000 2.296 40 L HA 0.400 4.740 4.340 0.000 0.000 0.286 40 L C 0.679 177.464 176.870 -0.142 0.000 1.023 40 L CA -0.972 53.808 54.840 -0.099 0.000 0.812 40 L CB 1.192 43.198 42.059 -0.089 0.000 1.223 40 L HN 0.656 nan 8.230 nan 0.000 0.421 41 H N 1.391 120.283 119.070 -0.296 0.000 2.309 41 H HA 0.069 4.626 4.556 0.000 0.000 0.341 41 H C -0.036 175.150 175.328 -0.237 0.000 1.677 41 H CA -0.473 55.389 56.048 -0.309 0.000 1.440 41 H CB 0.683 30.198 29.762 -0.412 0.000 1.693 41 H HN 0.630 nan 8.280 nan 0.000 0.608 42 N N 0.393 119.032 118.700 -0.102 0.000 2.453 42 N HA -0.107 4.633 4.740 0.000 0.000 0.253 42 N C -0.370 175.054 175.510 -0.142 0.000 1.252 42 N CA -0.242 52.739 53.050 -0.115 0.000 0.917 42 N CB 0.217 38.645 38.487 -0.098 0.000 1.117 42 N HN 0.551 nan 8.380 nan 0.000 0.442 43 N N -1.553 117.138 118.700 -0.015 0.000 2.740 43 N HA -0.156 4.584 4.740 0.000 0.000 0.248 43 N C -1.283 174.239 175.510 0.019 0.000 1.062 43 N CA 0.512 53.590 53.050 0.047 0.000 0.704 43 N CB -1.154 37.350 38.487 0.028 0.000 0.968 43 N HN 0.370 nan 8.380 nan 0.000 0.547 44 V N 0.872 120.785 119.914 -0.002 0.000 2.481 44 V HA 0.300 4.420 4.120 0.000 0.000 0.286 44 V C 0.840 176.954 176.094 0.034 0.000 1.042 44 V CA -0.070 62.230 62.300 0.001 0.000 0.928 44 V CB 2.003 33.806 31.823 -0.032 0.000 0.986 44 V HN 0.126 nan 8.190 nan 0.000 0.462 45 T N 6.921 121.503 114.554 0.046 0.000 2.770 45 T HA 0.611 4.961 4.350 0.000 0.000 0.283 45 T C -0.460 174.252 174.700 0.020 0.000 0.988 45 T CA -0.220 61.906 62.100 0.042 0.000 0.957 45 T CB 0.408 69.311 68.868 0.058 0.000 0.930 45 T HN 0.362 nan 8.240 nan 0.000 0.443 46 L N 4.186 125.413 121.223 0.007 0.000 2.343 46 L HA 0.533 4.873 4.340 0.000 0.000 0.278 46 L C -0.030 176.833 176.870 -0.011 0.000 0.996 46 L CA -0.862 53.974 54.840 -0.005 0.000 0.831 46 L CB 1.315 43.364 42.059 -0.016 0.000 1.232 46 L HN 0.399 nan 8.230 nan 0.000 0.413 47 Q N 1.575 121.364 119.800 -0.019 0.000 2.633 47 Q HA 0.697 5.037 4.340 0.000 0.000 0.292 47 Q C 0.350 176.305 176.000 -0.075 0.000 1.089 47 Q CA -0.259 55.519 55.803 -0.041 0.000 0.811 47 Q CB 2.185 30.901 28.738 -0.036 0.000 1.472 47 Q HN 0.705 nan 8.270 nan 0.000 0.464 48 G N 0.665 109.378 108.800 -0.145 0.000 2.692 48 G HA2 -0.235 3.725 3.960 0.000 0.000 0.248 48 G HA3 -0.235 3.725 3.960 0.000 0.000 0.248 48 G C -0.681 174.039 174.900 -0.300 0.000 1.340 48 G CA -0.293 44.630 45.100 -0.294 0.000 0.896 48 G HN 0.670 nan 8.290 nan 0.000 0.570 49 H N 1.049 120.156 119.070 0.061 0.000 2.982 49 H HA 0.425 4.981 4.556 0.000 0.000 0.261 49 H C 0.194 175.572 175.328 0.084 0.000 1.603 49 H CA 0.757 56.851 56.048 0.076 0.000 1.398 49 H CB -0.616 29.198 29.762 0.086 0.000 1.693 49 H HN 0.448 nan 8.280 nan 0.000 0.535 50 T N 3.216 117.848 114.554 0.130 0.000 2.807 50 T HA 0.274 4.624 4.350 0.000 0.000 0.279 50 T C -0.433 174.361 174.700 0.156 0.000 0.993 50 T CA -0.583 61.588 62.100 0.119 0.000 0.970 50 T CB 1.228 70.123 68.868 0.045 0.000 0.950 50 T HN 0.312 nan 8.240 nan 0.000 0.441 51 F N 3.607 123.576 119.950 0.031 0.000 2.482 51 F HA 0.672 5.199 4.527 0.000 0.000 0.331 51 F C -1.058 174.747 175.800 0.008 0.000 1.115 51 F CA -0.902 57.111 58.000 0.021 0.000 0.955 51 F CB 1.123 40.137 39.000 0.023 0.000 1.136 51 F HN 0.277 nan 8.300 nan 0.000 0.452 52 V N 6.340 125.813 119.914 -0.736 0.000 2.376 52 V HA 0.506 4.626 4.120 0.000 0.000 0.287 52 V C 0.612 176.260 176.094 -0.743 0.000 1.015 52 V CA -0.688 61.313 62.300 -0.498 0.000 0.834 52 V CB 0.959 32.613 31.823 -0.281 0.000 1.001 52 V HN 1.011 nan 8.190 nan 0.000 0.428 53 G N 3.714 112.278 108.800 -0.393 0.000 2.664 53 G HA2 0.203 4.163 3.960 0.000 0.000 0.242 53 G HA3 0.203 4.163 3.960 0.000 0.000 0.242 53 G C 0.005 174.831 174.900 -0.123 0.000 1.225 53 G CA -0.535 44.469 45.100 -0.160 0.000 0.849 53 G HN 0.714 nan 8.290 nan 0.000 0.581 54 K N 1.306 121.684 120.400 -0.037 0.000 2.530 54 K HA -0.096 4.224 4.320 0.000 0.000 0.280 54 K C 0.437 177.015 176.600 -0.036 0.000 1.004 54 K CA 0.555 56.822 56.287 -0.033 0.000 1.071 54 K CB 0.157 32.661 32.500 0.007 0.000 0.876 54 K HN 0.618 nan 8.250 nan 0.000 0.487 55 N N -0.086 118.587 118.700 -0.045 0.000 2.815 55 N HA -0.168 4.572 4.740 0.000 0.000 0.247 55 N C -0.604 174.883 175.510 -0.038 0.000 1.030 55 N CA 1.280 54.307 53.050 -0.038 0.000 0.881 55 N CB -1.392 37.082 38.487 -0.021 0.000 1.134 55 N HN 0.572 nan 8.380 nan 0.000 0.582 56 T N 1.312 115.835 114.554 -0.052 0.000 2.919 56 T HA 0.183 4.533 4.350 0.000 0.000 0.302 56 T C 0.484 175.161 174.700 -0.038 0.000 1.031 56 T CA 0.103 62.178 62.100 -0.042 0.000 1.127 56 T CB 1.714 70.548 68.868 -0.058 0.000 0.952 56 T HN 0.130 nan 8.240 nan 0.000 0.540 57 E N 2.790 122.988 120.200 -0.003 0.000 2.210 57 E HA 0.515 4.865 4.350 0.000 0.000 0.266 57 E C -1.151 175.466 176.600 0.028 0.000 0.883 57 E CA -0.623 55.776 56.400 -0.003 0.000 0.761 57 E CB 0.893 30.609 29.700 0.026 0.000 1.156 57 E HN 0.520 nan 8.360 nan 0.000 0.412 58 I N 4.527 125.082 120.570 -0.025 0.000 2.436 58 I HA 0.318 4.488 4.170 0.000 0.000 0.289 58 I C -0.623 175.402 176.117 -0.154 0.000 1.010 58 I CA -0.796 60.499 61.300 -0.008 0.000 1.098 58 I CB 1.000 38.985 38.000 -0.025 0.000 1.266 58 I HN 0.473 nan 8.210 nan 0.000 0.434 59 F N 5.913 125.662 119.950 -0.335 0.000 2.375 59 F HA 0.401 4.928 4.527 0.000 0.000 0.313 59 F C -1.865 173.686 175.800 -0.416 0.000 1.176 59 F CA -2.156 55.498 58.000 -0.577 0.000 1.142 59 F CB -0.126 38.512 39.000 -0.604 0.000 1.275 59 F HN 0.197 nan 8.300 nan 0.000 0.544 60 P HA -0.052 nan 4.420 nan 0.000 0.263 60 P C -0.399 176.576 177.300 -0.543 0.000 1.175 60 P CA 0.789 63.553 63.100 -0.559 0.000 0.761 60 P CB -0.100 31.142 31.700 -0.764 0.000 0.794 61 F N -1.706 118.158 119.950 -0.143 0.000 3.034 61 F HA -0.291 4.236 4.527 0.000 0.000 0.286 61 F C 0.864 176.610 175.800 -0.090 0.000 0.804 61 F CA -0.015 57.922 58.000 -0.104 0.000 1.161 61 F CB -1.907 37.028 39.000 -0.109 0.000 1.317 61 F HN 0.325 nan 8.300 nan 0.000 0.453 62 A N 0.488 123.322 122.820 0.023 0.000 2.340 62 A HA 0.700 5.020 4.320 0.000 0.000 0.268 62 A C -0.076 177.547 177.584 0.065 0.000 1.100 62 A CA -0.260 51.793 52.037 0.026 0.000 0.803 62 A CB 0.962 19.951 19.000 -0.019 0.000 1.043 62 A HN 0.200 nan 8.150 nan 0.000 0.488 63 V N 3.342 123.299 119.914 0.072 0.000 2.443 63 V HA 0.418 4.538 4.120 0.000 0.000 0.293 63 V C -0.540 175.582 176.094 0.046 0.000 1.021 63 V CA -0.148 62.190 62.300 0.063 0.000 0.848 63 V CB 0.973 32.840 31.823 0.074 0.000 0.998 63 V HN 0.720 nan 8.190 nan 0.000 0.424 64 L N 4.003 125.242 121.223 0.026 0.000 2.385 64 L HA 0.799 5.139 4.340 0.000 0.000 0.273 64 L C 1.006 177.878 176.870 0.004 0.000 0.990 64 L CA -0.266 54.583 54.840 0.016 0.000 0.821 64 L CB 1.822 43.884 42.059 0.005 0.000 1.279 64 L HN 0.831 nan 8.230 nan 0.000 0.412 65 G N 1.149 109.949 108.800 -0.001 0.000 2.194 65 G HA2 -0.263 3.697 3.960 0.000 0.000 0.236 65 G HA3 -0.263 3.697 3.960 0.000 0.000 0.236 65 G C 0.326 175.202 174.900 -0.039 0.000 0.987 65 G CA 0.133 45.222 45.100 -0.019 0.000 0.635 65 G HN 0.703 nan 8.290 nan 0.000 0.520 66 T N -0.028 114.510 114.554 -0.026 0.000 2.856 66 T HA 0.487 4.837 4.350 0.000 0.000 0.306 66 T C 0.791 175.443 174.700 -0.080 0.000 1.062 66 T CA 0.394 62.471 62.100 -0.038 0.000 1.083 66 T CB 0.946 69.805 68.868 -0.015 0.000 0.984 66 T HN 0.983 nan 8.240 nan 0.000 0.542 67 Q N 1.243 120.978 119.800 -0.110 0.000 2.386 67 Q HA 0.230 4.570 4.340 0.000 0.000 0.282 67 Q C -2.280 173.558 176.000 -0.271 0.000 1.050 67 Q CA -1.640 54.005 55.803 -0.263 0.000 0.918 67 Q CB -0.588 28.044 28.738 -0.177 0.000 1.266 67 Q HN 0.439 nan 8.270 nan 0.000 0.423 68 P HA -0.108 nan 4.420 nan 0.000 0.268 68 P C -0.337 176.892 177.300 -0.119 0.000 1.208 68 P CA 0.196 63.162 63.100 -0.223 0.000 0.777 68 P CB 0.652 32.145 31.700 -0.345 0.000 0.875 69 Q N -0.103 119.707 119.800 0.015 0.000 2.245 69 Q HA -0.080 4.260 4.340 0.000 0.000 0.201 69 Q C 0.445 176.470 176.000 0.041 0.000 0.955 69 Q CA 0.438 56.256 55.803 0.025 0.000 0.870 69 Q CB -0.246 28.510 28.738 0.030 0.000 0.945 69 Q HN 0.584 nan 8.270 nan 0.000 0.461 70 D N 0.533 120.961 120.400 0.047 0.000 2.629 70 D HA -0.135 4.505 4.640 0.000 0.000 0.228 70 D C 0.685 177.015 176.300 0.051 0.000 1.127 70 D CA -0.001 54.022 54.000 0.038 0.000 0.855 70 D CB 0.725 41.433 40.800 -0.153 0.000 1.180 70 D HN -0.044 nan 8.370 nan 0.000 0.484 71 L N 4.373 125.636 121.223 0.066 0.000 2.156 71 L HA 0.006 4.346 4.340 0.000 0.000 0.208 71 L C 2.073 178.984 176.870 0.069 0.000 1.095 71 L CA 1.565 56.445 54.840 0.066 0.000 0.770 71 L CB -0.551 41.540 42.059 0.054 0.000 0.914 71 L HN 0.600 nan 8.230 nan 0.000 0.439 72 K N -1.138 119.303 120.400 0.069 0.000 2.281 72 K HA -0.244 4.076 4.320 0.000 0.000 0.203 72 K C 0.318 176.956 176.600 0.064 0.000 1.046 72 K CA 0.390 56.715 56.287 0.063 0.000 0.938 72 K CB -0.299 32.248 32.500 0.078 0.000 0.737 72 K HN 0.293 nan 8.250 nan 0.000 0.458 73 Y N 1.978 122.243 120.300 -0.060 0.000 2.712 73 Y HA -0.085 4.465 4.550 0.000 0.000 0.333 73 Y C -0.117 175.763 175.900 -0.033 0.000 1.225 73 Y CA 0.649 58.712 58.100 -0.063 0.000 1.499 73 Y CB 0.568 38.971 38.460 -0.094 0.000 1.288 73 Y HN -0.120 nan 8.280 nan 0.000 0.575 74 K N 4.605 124.562 120.400 -0.739 0.000 3.029 74 K HA 0.310 4.630 4.320 0.000 0.000 0.169 74 K C 0.352 176.526 176.600 -0.709 0.000 1.090 74 K CA 0.284 56.254 56.287 -0.528 0.000 0.883 74 K CB -0.272 32.079 32.500 -0.248 0.000 1.080 74 K HN 1.035 nan 8.250 nan 0.000 0.613 75 G N 2.359 110.571 108.800 -0.980 0.000 2.361 75 G HA2 -0.322 3.638 3.960 0.000 0.000 0.294 75 G HA3 -0.322 3.638 3.960 0.000 0.000 0.294 75 G C -0.205 174.348 174.900 -0.578 0.000 1.004 75 G CA 0.798 45.560 45.100 -0.564 0.000 0.870 75 G HN 0.668 nan 8.290 nan 0.000 0.510 76 E N -1.176 118.555 120.200 -0.780 0.000 2.428 76 E HA 0.305 4.655 4.350 0.000 0.000 0.257 76 E C -0.365 176.218 176.600 -0.028 0.000 1.197 76 E CA -0.167 56.079 56.400 -0.257 0.000 0.974 76 E CB 0.321 30.022 29.700 0.001 0.000 0.976 76 E HN 0.406 nan 8.360 nan 0.000 0.463 77 Y N 0.510 120.880 120.300 0.117 0.000 2.594 77 Y HA 0.341 4.891 4.550 0.000 0.000 0.342 77 Y C 0.027 176.013 175.900 0.144 0.000 1.010 77 Y CA -0.554 57.623 58.100 0.129 0.000 1.270 77 Y CB 0.429 38.900 38.460 0.019 0.000 1.125 77 Y HN 0.181 nan 8.280 nan 0.000 0.513 78 S N 1.962 117.880 115.700 0.362 0.000 2.704 78 S HA 0.683 5.153 4.470 0.000 0.000 0.296 78 S C -0.708 174.058 174.600 0.277 0.000 1.138 78 S CA -1.162 57.198 58.200 0.267 0.000 0.875 78 S CB 2.320 65.659 63.200 0.232 0.000 1.151 78 S HN 0.591 nan 8.310 nan 0.000 0.500 79 E N 0.324 120.633 120.200 0.182 0.000 2.392 79 E HA 0.575 4.925 4.350 0.000 0.000 0.269 79 E C -1.519 175.150 176.600 0.115 0.000 0.924 79 E CA -0.781 55.724 56.400 0.174 0.000 0.784 79 E CB 2.082 31.866 29.700 0.139 0.000 1.292 79 E HN 0.287 nan 8.360 nan 0.000 0.447 80 L N 2.579 123.870 121.223 0.113 0.000 2.372 80 L HA 0.546 4.886 4.340 0.000 0.000 0.274 80 L C -1.617 175.322 176.870 0.115 0.000 0.988 80 L CA -0.584 54.304 54.840 0.080 0.000 0.833 80 L CB 0.821 42.912 42.059 0.053 0.000 1.236 80 L HN 0.539 nan 8.230 nan 0.000 0.410 81 I N 6.008 126.642 120.570 0.106 0.000 2.410 81 I HA 0.423 4.593 4.170 0.000 0.000 0.286 81 I C -0.506 175.695 176.117 0.141 0.000 1.009 81 I CA -0.358 61.041 61.300 0.164 0.000 1.111 81 I CB 1.998 40.063 38.000 0.107 0.000 1.262 81 I HN 0.455 nan 8.210 nan 0.000 0.443 82 I N 4.764 125.442 120.570 0.179 0.000 2.441 82 I HA 0.477 4.647 4.170 0.000 0.000 0.295 82 I C 0.994 177.190 176.117 0.131 0.000 0.994 82 I CA -0.343 61.014 61.300 0.094 0.000 1.144 82 I CB 1.912 39.924 38.000 0.021 0.000 1.314 82 I HN 0.638 nan 8.210 nan 0.000 0.445 83 G N 4.488 113.333 108.800 0.074 0.000 2.485 83 G HA2 0.281 4.241 3.960 0.000 0.000 0.260 83 G HA3 0.281 4.241 3.960 0.000 0.000 0.260 83 G C -0.318 174.602 174.900 0.033 0.000 1.459 83 G CA -0.375 44.769 45.100 0.074 0.000 1.060 83 G HN 0.642 nan 8.290 nan 0.000 0.546 84 E N -0.072 120.136 120.200 0.015 0.000 2.248 84 E HA 0.259 4.609 4.350 0.000 0.000 0.272 84 E C -0.756 175.824 176.600 -0.034 0.000 1.008 84 E CA -0.519 55.877 56.400 -0.006 0.000 0.856 84 E CB 1.128 30.833 29.700 0.009 0.000 1.120 84 E HN 0.421 nan 8.360 nan 0.000 0.397 85 D N 1.296 121.679 120.400 -0.029 0.000 2.751 85 D HA -0.162 4.478 4.640 0.000 0.000 0.233 85 D C -0.625 175.655 176.300 -0.033 0.000 1.149 85 D CA 0.813 54.797 54.000 -0.028 0.000 0.682 85 D CB -1.001 39.782 40.800 -0.029 0.000 1.068 85 D HN 0.384 nan 8.370 nan 0.000 0.429 86 N N 0.175 118.857 118.700 -0.030 0.000 2.508 86 N HA 0.507 5.247 4.740 0.000 0.000 0.285 86 N C 0.322 175.836 175.510 0.006 0.000 1.144 86 N CA -0.226 52.808 53.050 -0.026 0.000 0.978 86 N CB 1.301 39.769 38.487 -0.032 0.000 1.180 86 N HN 0.136 nan 8.380 nan 0.000 0.484 87 L N 2.359 123.589 121.223 0.013 0.000 2.343 87 L HA 0.529 4.869 4.340 0.000 0.000 0.278 87 L C -0.474 176.412 176.870 0.027 0.000 0.996 87 L CA -0.379 54.496 54.840 0.058 0.000 0.831 87 L CB 1.256 43.340 42.059 0.041 0.000 1.232 87 L HN 0.322 nan 8.230 nan 0.000 0.413 88 I N 4.028 124.639 120.570 0.069 0.000 2.411 88 I HA 0.392 4.562 4.170 0.000 0.000 0.284 88 I C 0.028 176.164 176.117 0.031 0.000 1.012 88 I CA -0.778 60.534 61.300 0.021 0.000 1.119 88 I CB 1.237 39.245 38.000 0.013 0.000 1.261 88 I HN 0.540 nan 8.210 nan 0.000 0.448 89 R N 3.459 123.892 120.500 -0.113 0.000 2.652 89 R HA 0.303 4.643 4.340 0.000 0.000 0.272 89 R C -0.115 176.049 176.300 -0.228 0.000 1.162 89 R CA -0.829 55.111 56.100 -0.267 0.000 1.199 89 R CB 0.285 30.361 30.300 -0.372 0.000 1.166 89 R HN 0.445 nan 8.270 nan 0.000 0.597 90 E N 0.321 120.297 120.200 -0.374 0.000 2.502 90 E HA -0.047 4.303 4.350 0.000 0.000 0.261 90 E C -0.227 176.017 176.600 -0.594 0.000 0.974 90 E CA 0.673 56.697 56.400 -0.627 0.000 0.936 90 E CB -0.282 28.858 29.700 -0.934 0.000 0.926 90 E HN 0.454 nan 8.360 nan 0.000 0.459 91 F N -1.772 118.116 119.950 -0.103 0.000 2.914 91 F HA -0.326 4.202 4.527 0.000 0.000 0.304 91 F C 0.340 176.108 175.800 -0.054 0.000 0.712 91 F CA -0.194 57.745 58.000 -0.102 0.000 1.211 91 F CB -2.057 36.764 39.000 -0.299 0.000 1.515 91 F HN 0.365 nan 8.300 nan 0.000 0.350 92 C N 2.001 121.336 119.300 0.058 0.000 2.657 92 C HA 0.528 4.988 4.460 0.000 0.000 0.404 92 C C 0.820 175.876 174.990 0.110 0.000 1.291 92 C CA -0.233 58.833 59.018 0.079 0.000 2.218 92 C CB 1.091 28.846 27.740 0.025 0.000 2.687 92 C HN 0.392 nan 8.230 nan 0.000 0.634 93 M N 4.268 123.958 119.600 0.149 0.000 2.165 93 M HA 0.582 5.062 4.480 0.000 0.000 0.283 93 M C -1.522 174.901 176.300 0.204 0.000 0.978 93 M CA -0.160 55.245 55.300 0.174 0.000 0.948 93 M CB 1.068 33.779 32.600 0.185 0.000 1.599 93 M HN 0.602 nan 8.290 nan 0.000 0.450 94 I N 4.802 125.432 120.570 0.100 0.000 2.466 94 I HA 0.397 4.567 4.170 0.000 0.000 0.289 94 I C -0.409 175.722 176.117 0.024 0.000 1.026 94 I CA -0.767 60.549 61.300 0.026 0.000 1.078 94 I CB 2.126 40.121 38.000 -0.008 0.000 1.249 94 I HN 0.559 nan 8.210 nan 0.000 0.429 95 N N 7.193 125.898 118.700 0.008 0.000 2.443 95 N HA 0.546 5.286 4.740 0.000 0.000 0.293 95 N C -2.594 172.903 175.510 -0.020 0.000 1.159 95 N CA -1.368 51.681 53.050 -0.002 0.000 0.904 95 N CB 1.738 40.239 38.487 0.024 0.000 1.214 95 N HN 0.266 nan 8.380 nan 0.000 0.513 96 P HA 0.177 nan 4.420 nan 0.000 0.282 96 P C 0.256 177.563 177.300 0.011 0.000 1.287 96 P CA -0.233 62.868 63.100 0.003 0.000 0.792 96 P CB 0.575 32.288 31.700 0.023 0.000 1.163 97 G N -0.485 108.347 108.800 0.053 0.000 2.516 97 G HA2 0.517 4.477 3.960 0.000 0.000 0.276 97 G HA3 0.517 4.477 3.960 0.000 0.000 0.276 97 G C -0.380 174.583 174.900 0.105 0.000 1.390 97 G CA -0.086 45.064 45.100 0.083 0.000 1.050 97 G HN 0.725 nan 8.290 nan 0.000 0.519 98 T N -4.081 110.562 114.554 0.148 0.000 2.865 98 T HA 0.427 4.777 4.350 0.000 0.000 0.294 98 T C 0.748 175.568 174.700 0.199 0.000 1.119 98 T CA -0.221 61.999 62.100 0.200 0.000 1.007 98 T CB 2.287 71.231 68.868 0.127 0.000 1.225 98 T HN 0.536 nan 8.240 nan 0.000 0.515 99 E N 0.549 120.865 120.200 0.193 0.000 2.150 99 E HA -0.028 4.322 4.350 0.000 0.000 0.193 99 E C 2.016 178.703 176.600 0.146 0.000 0.985 99 E CA 1.372 57.864 56.400 0.154 0.000 0.814 99 E CB -0.817 28.962 29.700 0.131 0.000 0.752 99 E HN 0.879 nan 8.360 nan 0.000 0.466 100 G N -0.035 108.865 108.800 0.167 0.000 2.534 100 G HA2 -0.028 3.932 3.960 0.000 0.000 0.217 100 G HA3 -0.028 3.932 3.960 0.000 0.000 0.217 100 G C 0.894 175.940 174.900 0.244 0.000 1.128 100 G CA 0.540 45.747 45.100 0.179 0.000 0.784 100 G HN 0.373 nan 8.290 nan 0.000 0.542 101 G N 0.773 109.757 108.800 0.306 0.000 3.380 101 G HA2 0.353 4.313 3.960 0.000 0.000 0.188 101 G HA3 0.353 4.313 3.960 0.000 0.000 0.188 101 G C 0.944 175.982 174.900 0.231 0.000 1.892 101 G CA 0.284 45.610 45.100 0.376 0.000 0.912 101 G HN 0.533 nan 8.290 nan 0.000 0.609 102 I N -3.395 117.287 120.570 0.187 0.000 3.936 102 I HA 0.446 4.616 4.170 0.000 0.000 0.330 102 I C 0.359 176.540 176.117 0.106 0.000 1.509 102 I CA -0.222 61.155 61.300 0.128 0.000 1.126 102 I CB 0.387 38.452 38.000 0.108 0.000 1.115 102 I HN 0.332 nan 8.210 nan 0.000 0.424 103 K N 1.891 122.367 120.400 0.125 0.000 3.130 103 K HA -0.224 4.096 4.320 0.000 0.000 0.282 103 K C -0.325 176.339 176.600 0.108 0.000 1.145 103 K CA 1.576 57.938 56.287 0.124 0.000 0.831 103 K CB -1.500 31.062 32.500 0.104 0.000 1.226 103 K HN 0.875 nan 8.250 nan 0.000 0.478 104 K N -2.039 118.415 120.400 0.090 0.000 2.685 104 K HA 0.390 4.710 4.320 0.000 0.000 0.290 104 K C -1.366 175.259 176.600 0.041 0.000 1.018 104 K CA -1.068 55.261 56.287 0.070 0.000 0.860 104 K CB 1.704 34.240 32.500 0.060 0.000 1.498 104 K HN -0.127 nan 8.250 nan 0.000 0.390 105 T N 1.714 116.285 114.554 0.028 0.000 2.812 105 T HA 0.501 4.851 4.350 0.000 0.000 0.282 105 T C -1.496 173.209 174.700 0.009 0.000 0.990 105 T CA -0.668 61.429 62.100 -0.005 0.000 0.960 105 T CB 0.879 69.732 68.868 -0.025 0.000 0.948 105 T HN 0.455 nan 8.240 nan 0.000 0.438 106 L N 4.723 125.946 121.223 0.000 0.000 2.365 106 L HA 0.752 5.092 4.340 0.000 0.000 0.273 106 L C -1.465 175.404 176.870 -0.002 0.000 1.000 106 L CA -0.609 54.237 54.840 0.011 0.000 0.819 106 L CB 1.242 43.309 42.059 0.015 0.000 1.284 106 L HN 0.649 nan 8.230 nan 0.000 0.418 107 I N 4.130 124.704 120.570 0.006 0.000 2.533 107 I HA 0.495 4.665 4.170 0.000 0.000 0.290 107 I C 0.688 176.801 176.117 -0.007 0.000 1.056 107 I CA -0.581 60.713 61.300 -0.010 0.000 1.057 107 I CB 2.036 40.027 38.000 -0.015 0.000 1.240 107 I HN 0.747 nan 8.210 nan 0.000 0.423 108 G N 4.621 113.403 108.800 -0.031 0.000 2.803 108 G HA2 0.200 4.160 3.960 0.000 0.000 0.177 108 G HA3 0.200 4.160 3.960 0.000 0.000 0.177 108 G C -0.460 174.401 174.900 -0.066 0.000 1.629 108 G CA -0.102 44.972 45.100 -0.043 0.000 1.077 108 G HN 0.562 nan 8.290 nan 0.000 0.556 109 D N -0.556 119.770 120.400 -0.125 0.000 2.299 109 D HA 0.356 4.996 4.640 0.000 0.000 0.243 109 D C -0.359 175.770 176.300 -0.284 0.000 0.982 109 D CA -0.555 53.347 54.000 -0.162 0.000 0.924 109 D CB 1.558 42.270 40.800 -0.146 0.000 1.238 109 D HN 0.383 nan 8.370 nan 0.000 0.484 110 K N 0.500 120.767 120.400 -0.223 0.000 3.156 110 K HA -0.153 4.167 4.320 0.000 0.000 0.266 110 K C -0.407 176.073 176.600 -0.199 0.000 0.966 110 K CA 0.462 56.612 56.287 -0.228 0.000 0.719 110 K CB -1.112 31.170 32.500 -0.364 0.000 1.333 110 K HN 0.368 nan 8.250 nan 0.000 0.468 111 N N 0.666 119.287 118.700 -0.132 0.000 2.443 111 N HA 0.513 5.253 4.740 0.000 0.000 0.293 111 N C -0.962 174.515 175.510 -0.054 0.000 1.159 111 N CA -0.732 52.262 53.050 -0.094 0.000 0.904 111 N CB 1.600 40.035 38.487 -0.087 0.000 1.214 111 N HN 0.068 nan 8.380 nan 0.000 0.513 112 L N 1.471 122.668 121.223 -0.042 0.000 2.372 112 L HA 0.497 4.837 4.340 0.000 0.000 0.274 112 L C -1.575 175.271 176.870 -0.040 0.000 0.988 112 L CA -0.366 54.451 54.840 -0.038 0.000 0.833 112 L CB 0.864 42.904 42.059 -0.033 0.000 1.236 112 L HN 0.370 nan 8.230 nan 0.000 0.410 113 L N 6.153 127.350 121.223 -0.044 0.000 2.318 113 L HA 0.466 4.806 4.340 0.000 0.000 0.277 113 L C 0.291 177.127 176.870 -0.056 0.000 1.008 113 L CA -0.427 54.390 54.840 -0.038 0.000 0.846 113 L CB 1.371 43.412 42.059 -0.030 0.000 1.220 113 L HN 0.691 nan 8.230 nan 0.000 0.423 114 M N 1.638 121.211 119.600 -0.047 0.000 2.043 114 M HA 0.301 4.781 4.480 0.000 0.000 0.272 114 M C 1.000 177.275 176.300 -0.042 0.000 1.279 114 M CA -0.021 55.241 55.300 -0.063 0.000 1.109 114 M CB 0.486 33.072 32.600 -0.024 0.000 1.377 114 M HN 0.693 nan 8.290 nan 0.000 0.469 115 A N -0.112 122.674 122.820 -0.057 0.000 2.507 115 A HA 0.148 4.468 4.320 0.000 0.000 0.235 115 A C -0.355 177.289 177.584 0.101 0.000 1.070 115 A CA -0.065 51.895 52.037 -0.128 0.000 0.768 115 A CB -0.665 18.162 19.000 -0.289 0.000 1.011 115 A HN 0.927 nan 8.150 nan 0.000 0.502 116 Y N -1.509 118.903 120.300 0.188 0.000 4.604 116 Y HA -0.198 4.353 4.550 0.000 0.000 0.230 116 Y C 0.455 176.417 175.900 0.103 0.000 1.066 116 Y CA 0.393 58.584 58.100 0.152 0.000 1.990 116 Y CB -2.600 35.914 38.460 0.092 0.000 1.619 116 Y HN 0.327 nan 8.280 nan 0.000 0.649 117 V N 1.877 121.898 119.914 0.179 0.000 2.555 117 V HA 0.114 4.234 4.120 0.000 0.000 0.286 117 V C 0.598 176.783 176.094 0.151 0.000 1.044 117 V CA -0.220 62.157 62.300 0.128 0.000 1.026 117 V CB 1.067 32.924 31.823 0.056 0.000 0.981 117 V HN 0.362 nan 8.190 nan 0.000 0.480 118 H N 4.481 123.576 119.070 0.041 0.000 2.505 118 H HA 0.574 5.130 4.556 0.000 0.000 0.338 118 H C -1.556 173.768 175.328 -0.006 0.000 1.057 118 H CA -0.686 55.375 56.048 0.022 0.000 1.202 118 H CB 1.980 31.758 29.762 0.026 0.000 1.466 118 H HN 0.430 nan 8.280 nan 0.000 0.499 119 V N 5.170 124.756 119.914 -0.548 0.000 2.334 119 V HA 0.365 4.485 4.120 0.000 0.000 0.281 119 V C 0.592 176.269 176.094 -0.696 0.000 1.016 119 V CA -0.558 61.442 62.300 -0.500 0.000 0.832 119 V CB 0.575 32.263 31.823 -0.225 0.000 0.999 119 V HN 0.912 nan 8.190 nan 0.000 0.439 120 A N 4.753 127.150 122.820 -0.705 0.000 2.327 120 A HA 0.435 4.755 4.320 0.000 0.000 0.255 120 A C 0.586 177.963 177.584 -0.344 0.000 1.099 120 A CA -0.411 51.359 52.037 -0.445 0.000 0.801 120 A CB 0.053 18.847 19.000 -0.344 0.000 1.062 120 A HN 1.047 nan 8.150 nan 0.000 0.496 121 H N -0.454 118.503 119.070 -0.189 0.000 3.016 121 H HA 0.020 4.576 4.556 0.000 0.000 0.345 121 H C -0.596 174.553 175.328 -0.298 0.000 1.066 121 H CA 0.882 56.806 56.048 -0.207 0.000 1.390 121 H CB 0.206 29.851 29.762 -0.195 0.000 1.344 121 H HN 0.766 nan 8.280 nan 0.000 0.605 122 D N -0.094 120.230 120.400 -0.126 0.000 3.059 122 D HA -0.184 4.456 4.640 0.000 0.000 0.220 122 D C -0.210 175.984 176.300 -0.177 0.000 1.169 122 D CA 0.840 54.751 54.000 -0.147 0.000 0.902 122 D CB -1.719 38.951 40.800 -0.217 0.000 1.116 122 D HN 0.484 nan 8.370 nan 0.000 0.417 123 C N 0.349 119.535 119.300 -0.191 0.000 2.520 123 C HA 0.541 5.001 4.460 0.000 0.000 0.376 123 C C 0.911 175.859 174.990 -0.071 0.000 1.268 123 C CA -0.530 58.400 59.018 -0.146 0.000 2.414 123 C CB 1.605 29.239 27.740 -0.176 0.000 2.521 123 C HN 0.109 nan 8.230 nan 0.000 0.618 124 V N 3.683 123.572 119.914 -0.041 0.000 2.482 124 V HA 0.461 4.581 4.120 0.000 0.000 0.295 124 V C -0.371 175.714 176.094 -0.015 0.000 1.026 124 V CA -0.084 62.208 62.300 -0.014 0.000 0.856 124 V CB 1.206 33.038 31.823 0.015 0.000 1.001 124 V HN 0.679 nan 8.190 nan 0.000 0.424 125 I N 3.409 123.965 120.570 -0.023 0.000 2.474 125 I HA 0.626 4.796 4.170 0.000 0.000 0.294 125 I C 1.120 177.220 176.117 -0.028 0.000 1.005 125 I CA -0.243 61.040 61.300 -0.028 0.000 1.113 125 I CB 2.158 40.133 38.000 -0.042 0.000 1.289 125 I HN 0.692 nan 8.210 nan 0.000 0.436 126 G N 3.643 112.424 108.800 -0.032 0.000 3.022 126 G HA2 0.370 4.330 3.960 0.000 0.000 0.157 126 G HA3 0.370 4.330 3.960 0.000 0.000 0.157 126 G C -0.247 174.600 174.900 -0.087 0.000 1.691 126 G CA -0.116 44.960 45.100 -0.040 0.000 1.079 126 G HN 0.536 nan 8.290 nan 0.000 0.549 127 S N -1.531 114.091 115.700 -0.130 0.000 2.638 127 S HA 0.527 4.997 4.470 0.000 0.000 0.302 127 S C -0.452 173.941 174.600 -0.346 0.000 1.096 127 S CA -0.445 57.595 58.200 -0.267 0.000 0.953 127 S CB 1.244 64.257 63.200 -0.311 0.000 1.107 127 S HN 0.600 nan 8.310 nan 0.000 0.503 128 H N -1.941 116.949 119.070 -0.301 0.000 2.899 128 H HA -0.169 4.388 4.556 0.000 0.000 0.282 128 H C -0.287 174.894 175.328 -0.246 0.000 1.198 128 H CA 0.536 56.364 56.048 -0.367 0.000 1.140 128 H CB -2.250 26.982 29.762 -0.883 0.000 1.317 128 H HN 0.440 nan 8.280 nan 0.000 0.375 129 C N 0.695 119.936 119.300 -0.099 0.000 2.351 129 C HA 0.728 5.188 4.460 0.000 0.000 0.359 129 C C 1.262 176.236 174.990 -0.027 0.000 1.193 129 C CA -0.531 58.460 59.018 -0.045 0.000 2.270 129 C CB 1.496 29.205 27.740 -0.052 0.000 2.369 129 C HN 0.346 nan 8.230 nan 0.000 0.553 130 I N 2.304 122.867 120.570 -0.010 0.000 2.500 130 I HA 0.357 4.527 4.170 0.000 0.000 0.286 130 I C -0.952 175.156 176.117 -0.014 0.000 1.063 130 I CA -0.087 61.207 61.300 -0.011 0.000 1.062 130 I CB 0.986 38.986 38.000 0.001 0.000 1.223 130 I HN 0.354 nan 8.210 nan 0.000 0.435 131 L N 5.931 127.142 121.223 -0.019 0.000 2.298 131 L HA 0.674 5.014 4.340 0.000 0.000 0.284 131 L C 0.535 177.400 176.870 -0.008 0.000 1.013 131 L CA -0.515 54.316 54.840 -0.015 0.000 0.824 131 L CB 1.597 43.645 42.059 -0.018 0.000 1.221 131 L HN 0.650 nan 8.230 nan 0.000 0.418 132 A N 3.908 126.725 122.820 -0.004 0.000 2.310 132 A HA 0.225 4.545 4.320 0.000 0.000 0.260 132 A C 0.377 177.981 177.584 0.033 0.000 1.112 132 A CA -0.445 51.595 52.037 0.005 0.000 0.804 132 A CB 0.078 19.077 19.000 -0.001 0.000 1.081 132 A HN 0.834 nan 8.150 nan 0.000 0.499 133 N N -0.188 118.545 118.700 0.055 0.000 2.219 133 N HA 0.103 4.843 4.740 0.000 0.000 0.263 133 N C 1.156 176.727 175.510 0.102 0.000 1.269 133 N CA 1.347 54.471 53.050 0.123 0.000 0.831 133 N CB 0.111 38.675 38.487 0.130 0.000 1.059 133 N HN 1.218 nan 8.380 nan 0.000 0.475 134 G N 1.009 109.909 108.800 0.168 0.000 2.180 134 G HA2 -0.300 3.660 3.960 0.000 0.000 0.263 134 G HA3 -0.300 3.660 3.960 0.000 0.000 0.263 134 G C 0.305 175.248 174.900 0.072 0.000 0.989 134 G CA 0.098 45.265 45.100 0.112 0.000 0.692 134 G HN 0.495 nan 8.290 nan 0.000 0.526 135 V N 1.058 121.007 119.914 0.060 0.000 2.599 135 V HA 0.372 4.492 4.120 0.000 0.000 0.300 135 V C 0.904 177.028 176.094 0.049 0.000 1.034 135 V CA 1.189 63.507 62.300 0.031 0.000 1.115 135 V CB 1.230 33.059 31.823 0.009 0.000 0.934 135 V HN 0.345 nan 8.190 nan 0.000 0.485 136 T N 7.266 121.844 114.554 0.040 0.000 2.791 136 T HA 0.541 4.891 4.350 0.000 0.000 0.288 136 T C -0.399 174.317 174.700 0.027 0.000 0.999 136 T CA -0.342 61.803 62.100 0.075 0.000 0.952 136 T CB 0.596 69.524 68.868 0.100 0.000 0.938 136 T HN 0.363 nan 8.240 nan 0.000 0.444 137 L N 2.978 124.182 121.223 -0.031 0.000 2.272 137 L HA 0.706 5.046 4.340 0.000 0.000 0.289 137 L C 0.871 177.682 176.870 -0.099 0.000 1.032 137 L CA -0.982 53.806 54.840 -0.087 0.000 0.810 137 L CB 1.154 43.123 42.059 -0.150 0.000 1.205 137 L HN 0.675 nan 8.230 nan 0.000 0.422 138 A N 2.758 125.551 122.820 -0.047 0.000 2.251 138 A HA 0.648 4.968 4.320 0.000 0.000 0.278 138 A C 0.630 178.072 177.584 -0.237 0.000 1.206 138 A CA 0.187 52.192 52.037 -0.054 0.000 0.822 138 A CB 0.037 19.065 19.000 0.046 0.000 1.187 138 A HN 0.741 nan 8.150 nan 0.000 0.504 139 G N -2.431 106.148 108.800 -0.367 0.000 2.569 139 G HA2 0.433 4.393 3.960 0.000 0.000 0.249 139 G HA3 0.433 4.393 3.960 0.000 0.000 0.249 139 G C 0.031 174.555 174.900 -0.627 0.000 1.216 139 G CA 0.396 45.014 45.100 -0.803 0.000 0.845 139 G HN 1.066 nan 8.290 nan 0.000 0.568 140 H N -1.466 117.281 119.070 -0.538 0.000 2.820 140 H HA -0.167 4.389 4.556 0.000 0.000 0.295 140 H C 0.325 175.471 175.328 -0.303 0.000 1.187 140 H CA 0.937 56.695 56.048 -0.483 0.000 1.144 140 H CB -1.898 27.217 29.762 -1.078 0.000 1.354 140 H HN 0.383 nan 8.280 nan 0.000 0.395 141 I N 1.358 121.838 120.570 -0.149 0.000 2.440 141 I HA 0.144 4.314 4.170 0.000 0.000 0.294 141 I C 0.697 176.808 176.117 -0.010 0.000 0.995 141 I CA 0.118 61.387 61.300 -0.051 0.000 1.306 141 I CB 1.275 39.235 38.000 -0.066 0.000 1.407 141 I HN 0.091 nan 8.210 nan 0.000 0.501 142 E N 6.385 126.614 120.200 0.047 0.000 2.191 142 E HA 0.566 4.916 4.350 0.000 0.000 0.263 142 E C -1.131 175.510 176.600 0.068 0.000 0.881 142 E CA -0.475 55.964 56.400 0.065 0.000 0.757 142 E CB 2.382 32.150 29.700 0.113 0.000 1.147 142 E HN 0.401 nan 8.360 nan 0.000 0.414 143 I N 2.441 123.032 120.570 0.034 0.000 2.418 143 I HA 0.342 4.512 4.170 0.000 0.000 0.287 143 I C 0.716 176.838 176.117 0.009 0.000 1.008 143 I CA -0.688 60.623 61.300 0.017 0.000 1.104 143 I CB 1.824 39.820 38.000 -0.008 0.000 1.264 143 I HN 0.559 nan 8.210 nan 0.000 0.438 144 G N 4.309 113.107 108.800 -0.002 0.000 2.553 144 G HA2 0.173 4.133 3.960 0.000 0.000 0.278 144 G HA3 0.173 4.133 3.960 0.000 0.000 0.278 144 G C -0.360 174.538 174.900 -0.003 0.000 1.349 144 G CA -0.400 44.695 45.100 -0.008 0.000 1.037 144 G HN 0.516 nan 8.290 nan 0.000 0.508 145 D N -1.180 119.237 120.400 0.029 0.000 2.357 145 D HA 0.186 4.827 4.640 0.000 0.000 0.242 145 D C -0.145 176.236 176.300 0.135 0.000 1.153 145 D CA 0.394 54.413 54.000 0.032 0.000 0.918 145 D CB 0.256 41.128 40.800 0.120 0.000 1.181 145 D HN 0.387 nan 8.370 nan 0.000 0.435 146 Y N -1.964 118.379 120.300 0.072 0.000 3.168 146 Y HA -0.224 4.326 4.550 0.000 0.000 0.207 146 Y C -0.259 175.650 175.900 0.015 0.000 1.280 146 Y CA -0.093 58.042 58.100 0.058 0.000 1.235 146 Y CB -1.774 36.710 38.460 0.040 0.000 1.370 146 Y HN 0.022 nan 8.280 nan 0.000 0.537 147 V N 1.146 121.105 119.914 0.075 0.000 2.435 147 V HA 0.335 4.455 4.120 0.000 0.000 0.290 147 V C 0.300 176.410 176.094 0.027 0.000 1.030 147 V CA -0.999 61.322 62.300 0.036 0.000 0.881 147 V CB 1.989 33.811 31.823 -0.002 0.000 0.983 147 V HN 0.371 nan 8.190 nan 0.000 0.445 148 N N 4.748 123.462 118.700 0.023 0.000 2.372 148 N HA 0.635 5.376 4.740 0.000 0.000 0.285 148 N C -1.287 174.217 175.510 -0.010 0.000 1.008 148 N CA -0.594 52.461 53.050 0.010 0.000 0.880 148 N CB 2.170 40.666 38.487 0.016 0.000 1.239 148 N HN 0.501 nan 8.380 nan 0.000 0.484 149 I N 1.313 121.873 120.570 -0.017 0.000 2.410 149 I HA 0.299 4.469 4.170 0.000 0.000 0.286 149 I C 0.920 177.022 176.117 -0.025 0.000 1.009 149 I CA -0.804 60.480 61.300 -0.026 0.000 1.111 149 I CB 1.722 39.706 38.000 -0.028 0.000 1.262 149 I HN 0.471 nan 8.210 nan 0.000 0.443 150 G N 3.871 112.652 108.800 -0.032 0.000 2.594 150 G HA2 0.367 4.327 3.960 0.000 0.000 0.243 150 G HA3 0.367 4.327 3.960 0.000 0.000 0.243 150 G C 0.502 175.388 174.900 -0.024 0.000 1.229 150 G CA -0.273 44.809 45.100 -0.030 0.000 0.843 150 G HN 0.783 nan 8.290 nan 0.000 0.578 151 G N -0.802 107.989 108.800 -0.017 0.000 2.474 151 G HA2 0.352 4.312 3.960 0.000 0.000 0.233 151 G HA3 0.352 4.312 3.960 0.000 0.000 0.233 151 G C 0.849 175.739 174.900 -0.016 0.000 1.278 151 G CA -0.043 45.053 45.100 -0.008 0.000 0.861 151 G HN 1.383 nan 8.290 nan 0.000 0.567 152 L N -0.386 120.831 121.223 -0.009 0.000 4.040 152 L HA -0.189 4.151 4.340 0.000 0.000 0.410 152 L C 0.705 177.562 176.870 -0.021 0.000 1.187 152 L CA 0.491 55.320 54.840 -0.017 0.000 0.956 152 L CB -2.560 39.481 42.059 -0.030 0.000 2.022 152 L HN 0.550 nan 8.230 nan 0.000 0.897 153 T N 0.364 114.904 114.554 -0.023 0.000 2.882 153 T HA 0.683 5.033 4.350 0.000 0.000 0.287 153 T C 0.463 175.140 174.700 -0.038 0.000 0.992 153 T CA 0.271 62.346 62.100 -0.040 0.000 1.076 153 T CB 1.762 70.599 68.868 -0.051 0.000 0.961 153 T HN 0.376 nan 8.240 nan 0.000 0.490 154 A N 3.887 126.670 122.820 -0.061 0.000 2.318 154 A HA 0.724 5.044 4.320 0.000 0.000 0.324 154 A C -0.624 176.857 177.584 -0.172 0.000 1.170 154 A CA -0.716 51.283 52.037 -0.063 0.000 0.810 154 A CB 0.486 19.479 19.000 -0.012 0.000 1.198 154 A HN 0.678 nan 8.150 nan 0.000 0.484 155 I N 3.647 124.144 120.570 -0.122 0.000 2.378 155 I HA 0.295 4.465 4.170 0.000 0.000 0.291 155 I C -0.106 175.976 176.117 -0.057 0.000 0.992 155 I CA -0.485 60.726 61.300 -0.148 0.000 1.154 155 I CB 0.932 38.892 38.000 -0.066 0.000 1.315 155 I HN 0.625 nan 8.210 nan 0.000 0.448 156 H N 4.158 123.252 119.070 0.039 0.000 2.603 156 H HA 0.153 4.709 4.556 0.000 0.000 0.370 156 H C 0.376 175.738 175.328 0.056 0.000 1.225 156 H CA -0.432 55.648 56.048 0.053 0.000 1.410 156 H CB 0.596 30.403 29.762 0.075 0.000 1.495 156 H HN 0.513 nan 8.280 nan 0.000 0.602 157 Q N 0.063 119.990 119.800 0.212 0.000 2.333 157 Q HA -0.039 4.301 4.340 0.000 0.000 0.299 157 Q C -0.563 175.577 176.000 0.234 0.000 1.067 157 Q CA 0.028 55.898 55.803 0.112 0.000 0.943 157 Q CB 0.105 28.938 28.738 0.157 0.000 1.233 157 Q HN 0.691 nan 8.270 nan 0.000 0.401 158 F N -1.270 118.764 119.950 0.139 0.000 2.871 158 F HA -0.258 4.269 4.527 0.000 0.000 0.326 158 F C 0.105 175.955 175.800 0.084 0.000 0.675 158 F CA 0.556 58.617 58.000 0.102 0.000 1.188 158 F CB -1.571 37.460 39.000 0.051 0.000 1.567 158 F HN 0.421 nan 8.300 nan 0.000 0.325 159 V N 1.345 121.378 119.914 0.199 0.000 2.811 159 V HA 0.248 4.368 4.120 0.000 0.000 0.302 159 V C 0.715 176.898 176.094 0.149 0.000 1.063 159 V CA 0.089 62.486 62.300 0.163 0.000 1.088 159 V CB 1.463 33.357 31.823 0.119 0.000 0.982 159 V HN 0.105 nan 8.190 nan 0.000 0.485 160 R N 4.639 125.251 120.500 0.186 0.000 2.480 160 R HA 0.642 4.982 4.340 0.000 0.000 0.306 160 R C -1.271 175.230 176.300 0.335 0.000 0.958 160 R CA -0.588 55.663 56.100 0.253 0.000 0.861 160 R CB 1.938 32.406 30.300 0.280 0.000 1.171 160 R HN 0.569 nan 8.270 nan 0.000 0.445 161 I N 2.553 123.245 120.570 0.203 0.000 2.382 161 I HA 0.369 4.539 4.170 0.000 0.000 0.286 161 I C 0.440 176.535 176.117 -0.037 0.000 1.002 161 I CA -0.612 60.741 61.300 0.088 0.000 1.135 161 I CB 1.857 39.874 38.000 0.029 0.000 1.288 161 I HN 0.675 nan 8.210 nan 0.000 0.448 162 A N 6.602 129.241 122.820 -0.301 0.000 2.267 162 A HA 0.288 4.608 4.320 0.000 0.000 0.271 162 A C 0.309 177.716 177.584 -0.294 0.000 1.131 162 A CA -0.396 51.348 52.037 -0.488 0.000 0.818 162 A CB 0.350 18.726 19.000 -1.042 0.000 1.118 162 A HN 0.763 nan 8.150 nan 0.000 0.501 163 K N -0.507 119.717 120.400 -0.294 0.000 2.469 163 K HA 0.252 4.572 4.320 0.000 0.000 0.274 163 K C 1.012 177.358 176.600 -0.424 0.000 0.983 163 K CA 1.017 57.153 56.287 -0.252 0.000 0.974 163 K CB -0.199 32.168 32.500 -0.222 0.000 0.913 163 K HN 1.742 nan 8.250 nan 0.000 0.493 164 G N 2.439 111.115 108.800 -0.207 0.000 2.203 164 G HA2 -0.288 3.672 3.960 0.000 0.000 0.263 164 G HA3 -0.288 3.672 3.960 0.000 0.000 0.263 164 G C 0.081 174.938 174.900 -0.071 0.000 1.012 164 G CA 0.258 45.270 45.100 -0.148 0.000 0.749 164 G HN 0.626 nan 8.290 nan 0.000 0.512 165 C N -0.113 119.141 119.300 -0.076 0.000 2.398 165 C HA 0.816 5.276 4.460 0.000 0.000 0.364 165 C C 0.742 175.728 174.990 -0.007 0.000 1.219 165 C CA -0.390 58.601 59.018 -0.044 0.000 2.312 165 C CB 1.357 29.055 27.740 -0.070 0.000 2.428 165 C HN 0.622 nan 8.230 nan 0.000 0.564 166 M N 3.264 122.858 119.600 -0.011 0.000 2.259 166 M HA 0.630 5.110 4.480 0.000 0.000 0.304 166 M C -1.570 174.705 176.300 -0.040 0.000 1.019 166 M CA -0.194 55.098 55.300 -0.013 0.000 0.922 166 M CB 0.732 33.331 32.600 -0.002 0.000 1.600 166 M HN 0.596 nan 8.290 nan 0.000 0.433 167 I N 4.352 124.895 120.570 -0.045 0.000 2.389 167 I HA 0.498 4.668 4.170 0.000 0.000 0.288 167 I C 0.361 176.437 176.117 -0.068 0.000 0.999 167 I CA -0.869 60.391 61.300 -0.066 0.000 1.129 167 I CB 1.764 39.728 38.000 -0.061 0.000 1.288 167 I HN 0.821 nan 8.210 nan 0.000 0.444 168 A N 4.632 127.399 122.820 -0.089 0.000 2.466 168 A HA 0.515 4.835 4.320 0.000 0.000 0.238 168 A C 0.816 178.357 177.584 -0.072 0.000 1.074 168 A CA 0.162 52.151 52.037 -0.080 0.000 0.774 168 A CB 0.075 19.016 19.000 -0.100 0.000 1.015 168 A HN 0.861 nan 8.150 nan 0.000 0.498 169 G N -0.767 107.999 108.800 -0.056 0.000 2.664 169 G HA2 0.388 4.348 3.960 0.000 0.000 0.242 169 G HA3 0.388 4.348 3.960 0.000 0.000 0.242 169 G C 0.366 175.235 174.900 -0.052 0.000 1.225 169 G CA 0.100 45.172 45.100 -0.047 0.000 0.849 169 G HN 0.977 nan 8.290 nan 0.000 0.581 170 K N -1.128 119.246 120.400 -0.044 0.000 3.088 170 K HA -0.170 4.150 4.320 0.000 0.000 0.273 170 K C 0.470 177.039 176.600 -0.051 0.000 1.111 170 K CA 0.724 56.986 56.287 -0.042 0.000 0.803 170 K CB -1.339 31.140 32.500 -0.036 0.000 1.226 170 K HN 0.402 nan 8.250 nan 0.000 0.485 171 S N -0.274 115.385 115.700 -0.068 0.000 2.672 171 S HA 0.665 5.135 4.470 0.000 0.000 0.276 171 S C -0.112 174.434 174.600 -0.089 0.000 1.207 171 S CA -0.438 57.710 58.200 -0.087 0.000 1.002 171 S CB 1.865 64.996 63.200 -0.115 0.000 0.998 171 S HN 0.361 nan 8.310 nan 0.000 0.542 172 A N 1.801 124.562 122.820 -0.098 0.000 2.466 172 A HA 0.616 4.936 4.320 0.000 0.000 0.291 172 A C -1.157 176.310 177.584 -0.195 0.000 1.234 172 A CA -0.480 51.464 52.037 -0.154 0.000 0.752 172 A CB 0.251 19.230 19.000 -0.034 0.000 1.153 172 A HN 0.571 nan 8.150 nan 0.000 0.458 173 L N 3.049 124.098 121.223 -0.289 0.000 2.272 173 L HA 0.729 5.069 4.340 0.000 0.000 0.289 173 L C 0.859 177.622 176.870 -0.179 0.000 1.032 173 L CA 0.513 55.251 54.840 -0.171 0.000 0.810 173 L CB 1.618 43.615 42.059 -0.102 0.000 1.205 173 L HN 0.623 nan 8.230 nan 0.000 0.422 174 G N 4.192 113.020 108.800 0.047 0.000 3.377 174 G HA2 0.222 4.182 3.960 0.000 0.000 0.257 174 G HA3 0.222 4.182 3.960 0.000 0.000 0.257 174 G C 0.263 175.268 174.900 0.175 0.000 1.038 174 G CA -0.211 45.026 45.100 0.228 0.000 0.809 174 G HN 0.476 nan 8.290 nan 0.000 0.526 175 K N 0.358 120.839 120.400 0.136 0.000 2.480 175 K HA 0.362 4.682 4.320 0.000 0.000 0.258 175 K C -1.476 175.214 176.600 0.149 0.000 0.990 175 K CA -0.966 55.407 56.287 0.143 0.000 0.857 175 K CB 1.823 34.415 32.500 0.154 0.000 1.384 175 K HN -0.131 nan 8.250 nan 0.000 0.446 176 D N 0.955 121.455 120.400 0.167 0.000 2.362 176 D HA 0.185 4.825 4.640 0.000 0.000 0.242 176 D C -0.679 175.803 176.300 0.302 0.000 1.132 176 D CA -0.022 54.122 54.000 0.240 0.000 0.907 176 D CB 1.030 41.935 40.800 0.175 0.000 1.195 176 D HN 0.000 nan 8.370 nan 0.000 0.429 177 V N 3.794 123.919 119.914 0.352 0.000 2.407 177 V HA 0.309 4.429 4.120 0.000 0.000 0.291 177 V C -2.093 174.094 176.094 0.156 0.000 1.018 177 V CA -1.565 60.871 62.300 0.226 0.000 0.842 177 V CB 1.810 33.682 31.823 0.081 0.000 0.996 177 V HN 0.477 nan 8.190 nan 0.000 0.426 178 P HA 0.207 nan 4.420 nan 0.000 0.272 178 P C -2.666 174.583 177.300 -0.084 0.000 1.240 178 P CA -1.498 61.644 63.100 0.069 0.000 0.791 178 P CB -0.010 31.973 31.700 0.471 0.000 0.978 179 P HA -0.110 nan 4.420 nan 0.000 0.265 179 P C -0.259 177.076 177.300 0.058 0.000 1.187 179 P CA 0.732 63.714 63.100 -0.196 0.000 0.766 179 P CB -0.301 31.277 31.700 -0.202 0.000 0.820 180 Y N -2.202 118.118 120.300 0.033 0.000 4.409 180 Y HA -0.255 4.295 4.550 0.000 0.000 0.228 180 Y C 0.703 176.577 175.900 -0.044 0.000 1.108 180 Y CA -0.122 57.988 58.100 0.016 0.000 1.955 180 Y CB -2.463 36.022 38.460 0.043 0.000 1.615 180 Y HN 0.318 nan 8.280 nan 0.000 0.665 181 C N 0.936 120.237 119.300 0.001 0.000 2.365 181 C HA 0.707 5.167 4.460 0.000 0.000 0.349 181 C C 0.965 175.921 174.990 -0.056 0.000 1.191 181 C CA -0.038 58.929 59.018 -0.084 0.000 2.114 181 C CB 1.241 28.887 27.740 -0.157 0.000 2.367 181 C HN 0.470 nan 8.230 nan 0.000 0.530 182 T N 0.009 114.523 114.554 -0.065 0.000 2.824 182 T HA 0.739 5.089 4.350 0.000 0.000 0.280 182 T C -0.680 173.964 174.700 -0.094 0.000 0.995 182 T CA -0.473 61.592 62.100 -0.059 0.000 1.009 182 T CB 0.967 69.811 68.868 -0.039 0.000 0.955 182 T HN 0.450 nan 8.240 nan 0.000 0.452 183 V N 2.173 122.018 119.914 -0.115 0.000 2.960 183 V HA 0.841 4.961 4.120 0.000 0.000 0.315 183 V C -0.278 175.667 176.094 -0.248 0.000 1.087 183 V CA -0.822 61.368 62.300 -0.183 0.000 0.982 183 V CB 1.822 33.567 31.823 -0.130 0.000 1.039 183 V HN 1.144 nan 8.190 nan 0.000 0.437 184 E N 0.799 120.738 120.200 -0.434 0.000 2.396 184 E HA 0.569 4.919 4.350 0.000 0.000 0.280 184 E C -0.711 175.523 176.600 -0.611 0.000 1.065 184 E CA 0.099 56.247 56.400 -0.421 0.000 0.831 184 E CB 2.199 31.697 29.700 -0.335 0.000 1.272 184 E HN 1.434 nan 8.360 nan 0.000 0.443 185 G N 2.548 111.152 108.800 -0.327 0.000 2.576 185 G HA2 -0.166 3.795 3.960 0.000 0.000 0.686 185 G HA3 -0.166 3.795 3.960 0.000 0.000 0.686 185 G C 0.014 174.860 174.900 -0.090 0.000 1.242 185 G CA -0.102 44.879 45.100 -0.199 0.000 0.819 185 G HN 0.540 nan 8.290 nan 0.000 0.655 186 N N 0.107 118.799 118.700 -0.014 0.000 1.997 186 N HA -0.110 4.630 4.740 0.000 0.000 0.198 186 N C 1.388 176.909 175.510 0.018 0.000 1.070 186 N CA 1.331 54.384 53.050 0.005 0.000 0.864 186 N CB -0.057 38.447 38.487 0.028 0.000 1.066 186 N HN 0.622 nan 8.380 nan 0.000 0.425 187 R N 1.397 121.933 120.500 0.061 0.000 3.268 187 R HA 0.269 4.609 4.340 0.000 0.000 0.217 187 R C -0.535 175.827 176.300 0.103 0.000 1.568 187 R CA -0.383 55.769 56.100 0.087 0.000 1.322 187 R CB -0.417 29.940 30.300 0.096 0.000 1.280 187 R HN 0.273 nan 8.270 nan 0.000 0.667 188 A N 3.401 126.227 122.820 0.009 0.000 2.609 188 A HA 0.080 4.400 4.320 0.000 0.000 0.232 188 A C -0.158 177.444 177.584 0.030 0.000 1.041 188 A CA 0.526 52.507 52.037 -0.094 0.000 0.753 188 A CB -0.164 18.765 19.000 -0.118 0.000 0.966 188 A HN 0.687 nan 8.150 nan 0.000 0.510 189 F N -0.569 119.384 119.950 0.005 0.000 2.643 189 F HA 0.727 5.255 4.527 0.000 0.000 0.314 189 F C -0.692 175.107 175.800 -0.003 0.000 1.096 189 F CA -1.782 56.239 58.000 0.034 0.000 0.953 189 F CB 0.937 39.959 39.000 0.036 0.000 1.345 189 F HN 0.391 nan 8.300 nan 0.000 0.468 190 I N 2.431 123.136 120.570 0.225 0.000 2.452 190 I HA 0.324 4.494 4.170 0.000 0.000 0.287 190 I C 0.753 176.958 176.117 0.146 0.000 1.079 190 I CA -0.109 61.213 61.300 0.037 0.000 1.387 190 I CB 1.154 39.069 38.000 -0.142 0.000 1.404 190 I HN 0.703 nan 8.210 nan 0.000 0.522 191 R N 4.111 124.640 120.500 0.048 0.000 2.362 191 R HA 0.358 4.698 4.340 0.000 0.000 0.227 191 R C 0.640 176.962 176.300 0.035 0.000 0.905 191 R CA -0.081 56.084 56.100 0.109 0.000 1.067 191 R CB 0.692 31.031 30.300 0.065 0.000 1.078 191 R HN 0.955 nan 8.270 nan 0.000 0.516 192 G N 0.075 108.857 108.800 -0.030 0.000 2.356 192 G HA2 0.060 4.020 3.960 0.000 0.000 0.266 192 G HA3 0.060 4.020 3.960 0.000 0.000 0.266 192 G C -1.703 173.154 174.900 -0.072 0.000 1.312 192 G CA -1.017 44.069 45.100 -0.023 0.000 0.922 192 G HN -0.051 nan 8.290 nan 0.000 0.480 193 L N 0.337 121.533 121.223 -0.045 0.000 2.334 193 L HA 0.484 4.824 4.340 0.000 0.000 0.272 193 L C 0.657 177.519 176.870 -0.014 0.000 1.020 193 L CA -0.740 54.043 54.840 -0.094 0.000 0.812 193 L CB 1.904 43.783 42.059 -0.299 0.000 1.264 193 L HN 0.697 nan 8.230 nan 0.000 0.439 194 N N 1.208 119.922 118.700 0.024 0.000 3.050 194 N HA 0.041 4.781 4.740 0.000 0.000 0.289 194 N C 1.191 176.751 175.510 0.083 0.000 1.209 194 N CA -0.189 52.907 53.050 0.076 0.000 1.154 194 N CB 0.281 38.837 38.487 0.114 0.000 1.444 194 N HN 0.509 nan 8.380 nan 0.000 0.529 195 R N 0.471 121.013 120.500 0.071 0.000 2.096 195 R HA -0.247 4.093 4.340 0.000 0.000 0.240 195 R C 2.168 178.512 176.300 0.073 0.000 1.139 195 R CA 1.587 57.730 56.100 0.073 0.000 0.952 195 R CB -0.346 30.032 30.300 0.131 0.000 0.854 195 R HN 0.605 nan 8.270 nan 0.000 0.436 196 H N 0.222 119.310 119.070 0.029 0.000 2.390 196 H HA -0.180 4.376 4.556 0.000 0.000 0.298 196 H C 2.060 177.400 175.328 0.020 0.000 1.106 196 H CA 2.221 58.283 56.048 0.024 0.000 1.297 196 H CB 0.095 29.873 29.762 0.026 0.000 1.375 196 H HN 0.110 nan 8.280 nan 0.000 0.509 197 R N 0.139 120.722 120.500 0.139 0.000 2.062 197 R HA -0.010 4.330 4.340 0.000 0.000 0.229 197 R C 2.845 179.140 176.300 -0.009 0.000 1.128 197 R CA 1.418 57.576 56.100 0.097 0.000 0.960 197 R CB -0.229 30.186 30.300 0.192 0.000 0.855 197 R HN 0.298 nan 8.270 nan 0.000 0.432 198 M N -0.024 119.565 119.600 -0.017 0.000 2.149 198 M HA -0.146 4.334 4.480 0.000 0.000 0.261 198 M C 2.166 178.370 176.300 -0.161 0.000 1.064 198 M CA 1.720 56.918 55.300 -0.169 0.000 1.102 198 M CB -0.281 32.154 32.600 -0.275 0.000 1.369 198 M HN 0.111 nan 8.290 nan 0.000 0.408 199 R N 0.657 121.077 120.500 -0.134 0.000 2.193 199 R HA -0.175 4.165 4.340 0.000 0.000 0.229 199 R C 2.178 178.389 176.300 -0.149 0.000 1.110 199 R CA 1.507 57.527 56.100 -0.133 0.000 0.988 199 R CB -0.258 29.965 30.300 -0.129 0.000 0.871 199 R HN 0.644 nan 8.270 nan 0.000 0.458 200 Q N -0.620 119.074 119.800 -0.177 0.000 2.391 200 Q HA 0.065 4.405 4.340 0.000 0.000 0.211 200 Q C 1.578 177.491 176.000 -0.144 0.000 0.908 200 Q CA 0.493 56.201 55.803 -0.158 0.000 0.920 200 Q CB 0.248 28.883 28.738 -0.173 0.000 1.056 200 Q HN 0.268 nan 8.270 nan 0.000 0.523 201 L N 0.112 121.241 121.223 -0.158 0.000 2.470 201 L HA 0.339 4.679 4.340 0.000 0.000 0.219 201 L C 0.531 177.343 176.870 -0.097 0.000 1.071 201 L CA 0.015 54.762 54.840 -0.155 0.000 0.850 201 L CB 0.488 42.425 42.059 -0.203 0.000 1.040 201 L HN 0.120 nan 8.230 nan 0.000 0.475 202 L N -0.579 120.570 121.223 -0.123 0.000 2.319 202 L HA 0.399 4.739 4.340 0.000 0.000 0.267 202 L C -0.351 176.455 176.870 -0.107 0.000 1.011 202 L CA -0.789 53.981 54.840 -0.117 0.000 0.818 202 L CB 1.916 43.831 42.059 -0.241 0.000 1.316 202 L HN -0.073 nan 8.230 nan 0.000 0.432 203 E N -0.138 120.011 120.200 -0.085 0.000 2.349 203 E HA 0.083 4.434 4.350 0.000 0.000 0.265 203 E C 0.754 177.298 176.600 -0.093 0.000 1.064 203 E CA 0.003 56.360 56.400 -0.071 0.000 0.886 203 E CB 1.367 31.042 29.700 -0.043 0.000 1.036 203 E HN 0.696 nan 8.360 nan 0.000 0.413 204 S N 3.544 119.205 115.700 -0.064 0.000 2.368 204 S HA -0.363 4.107 4.470 0.000 0.000 0.226 204 S C 1.781 176.349 174.600 -0.053 0.000 1.044 204 S CA 1.916 60.086 58.200 -0.051 0.000 1.062 204 S CB -0.438 62.743 63.200 -0.032 0.000 0.931 204 S HN 0.660 nan 8.310 nan 0.000 0.440 205 K N 1.704 122.073 120.400 -0.052 0.000 2.044 205 K HA -0.207 4.113 4.320 0.000 0.000 0.210 205 K C 1.542 178.094 176.600 -0.080 0.000 1.049 205 K CA 1.924 58.185 56.287 -0.044 0.000 0.927 205 K CB -0.697 31.780 32.500 -0.038 0.000 0.713 205 K HN 0.316 nan 8.250 nan 0.000 0.443 206 D N 0.966 121.254 120.400 -0.187 0.000 2.178 206 D HA -0.054 4.586 4.640 0.000 0.000 0.202 206 D C 2.097 178.171 176.300 -0.376 0.000 0.974 206 D CA 1.029 54.772 54.000 -0.429 0.000 0.841 206 D CB -0.078 40.290 40.800 -0.720 0.000 0.953 206 D HN 0.345 nan 8.370 nan 0.000 0.478 207 I N 1.392 121.824 120.570 -0.231 0.000 2.252 207 I HA -0.217 3.953 4.170 0.000 0.000 0.245 207 I C 1.899 178.063 176.117 0.078 0.000 1.102 207 I CA 0.965 62.180 61.300 -0.142 0.000 1.385 207 I CB -0.115 37.852 38.000 -0.056 0.000 1.064 207 I HN -0.135 nan 8.210 nan 0.000 0.414 208 D N 0.765 121.223 120.400 0.097 0.000 2.097 208 D HA -0.217 4.423 4.640 0.000 0.000 0.195 208 D C 1.976 178.350 176.300 0.124 0.000 0.989 208 D CA 1.316 55.403 54.000 0.145 0.000 0.827 208 D CB -0.406 40.426 40.800 0.052 0.000 0.966 208 D HN 0.262 nan 8.370 nan 0.000 0.456 209 F N 1.781 121.675 119.950 -0.094 0.000 2.126 209 F HA -0.186 4.341 4.527 0.000 0.000 0.299 209 F C 2.236 177.957 175.800 -0.131 0.000 1.096 209 F CA 1.202 59.123 58.000 -0.132 0.000 1.255 209 F CB -0.264 38.603 39.000 -0.221 0.000 0.997 209 F HN -0.145 nan 8.300 nan 0.000 0.479 210 I N -1.086 119.489 120.570 0.008 0.000 2.179 210 I HA -0.356 3.814 4.170 0.000 0.000 0.242 210 I C 2.150 178.245 176.117 -0.037 0.000 1.088 210 I CA 1.556 62.800 61.300 -0.093 0.000 1.357 210 I CB -0.806 37.099 38.000 -0.158 0.000 1.051 210 I HN 0.138 nan 8.210 nan 0.000 0.409 211 Y N 0.893 121.193 120.300 0.001 0.000 2.081 211 Y HA -0.338 4.212 4.550 0.000 0.000 0.280 211 Y C 2.722 178.631 175.900 0.015 0.000 1.163 211 Y CA 1.738 59.875 58.100 0.062 0.000 1.135 211 Y CB -0.614 37.857 38.460 0.019 0.000 0.970 211 Y HN 0.149 nan 8.280 nan 0.000 0.498 212 A N 0.080 122.945 122.820 0.075 0.000 1.883 212 A HA -0.218 4.102 4.320 0.000 0.000 0.217 212 A C 2.291 179.796 177.584 -0.131 0.000 1.186 212 A CA 1.742 53.744 52.037 -0.059 0.000 0.624 212 A CB -1.172 17.722 19.000 -0.176 0.000 0.822 212 A HN 0.545 nan 8.150 nan 0.000 0.444 213 L N -1.755 119.280 121.223 -0.314 0.000 1.990 213 L HA -0.260 4.080 4.340 0.000 0.000 0.213 213 L C 2.590 179.382 176.870 -0.130 0.000 1.072 213 L CA 2.203 56.838 54.840 -0.342 0.000 0.755 213 L CB -0.478 41.291 42.059 -0.484 0.000 0.889 213 L HN 0.599 nan 8.230 nan 0.000 0.432 214 Y N 0.016 120.334 120.300 0.029 0.000 2.224 214 Y HA -0.269 4.281 4.550 0.000 0.000 0.289 214 Y C 2.661 178.700 175.900 0.232 0.000 1.146 214 Y CA 1.212 59.417 58.100 0.175 0.000 1.182 214 Y CB -0.009 38.605 38.460 0.257 0.000 0.983 214 Y HN 0.183 nan 8.280 nan 0.000 0.524 215 K N -0.013 120.564 120.400 0.296 0.000 2.097 215 K HA -0.172 4.148 4.320 0.000 0.000 0.206 215 K C 2.065 178.754 176.600 0.148 0.000 1.049 215 K CA 1.375 57.791 56.287 0.214 0.000 0.933 215 K CB -0.148 32.435 32.500 0.138 0.000 0.717 215 K HN 0.301 nan 8.250 nan 0.000 0.442 216 R N 0.525 121.071 120.500 0.075 0.000 2.093 216 R HA 0.031 4.371 4.340 0.000 0.000 0.224 216 R C 2.336 178.640 176.300 0.008 0.000 1.101 216 R CA 0.731 56.847 56.100 0.027 0.000 0.979 216 R CB -0.217 30.074 30.300 -0.014 0.000 0.877 216 R HN 0.129 nan 8.270 nan 0.000 0.441 217 L N -0.367 120.842 121.223 -0.023 0.000 2.083 217 L HA -0.127 4.213 4.340 0.000 0.000 0.209 217 L C 1.230 177.949 176.870 -0.252 0.000 1.083 217 L CA 1.304 56.043 54.840 -0.169 0.000 0.752 217 L CB -0.125 41.767 42.059 -0.278 0.000 0.899 217 L HN 0.137 nan 8.230 nan 0.000 0.433 218 F N -0.341 119.658 119.950 0.082 0.000 2.663 218 F HA 0.151 4.678 4.527 0.000 0.000 0.299 218 F C 1.142 176.945 175.800 0.004 0.000 1.143 218 F CA -0.405 57.617 58.000 0.036 0.000 1.387 218 F CB -0.150 38.871 39.000 0.036 0.000 1.019 218 F HN -0.125 nan 8.300 nan 0.000 0.523 219 R N 1.832 122.400 120.500 0.113 0.000 2.594 219 R HA 0.057 4.397 4.340 0.000 0.000 0.272 219 R C -1.110 175.220 176.300 0.049 0.000 1.074 219 R CA -1.142 55.001 56.100 0.072 0.000 1.105 219 R CB 0.164 30.488 30.300 0.040 0.000 1.008 219 R HN -0.000 nan 8.270 nan 0.000 0.472 220 P HA -0.184 nan 4.420 nan 0.000 0.215 220 P C 1.094 178.402 177.300 0.013 0.000 1.157 220 P CA 1.458 64.570 63.100 0.020 0.000 0.863 220 P CB 0.130 31.840 31.700 0.018 0.000 0.787 221 I N 1.308 121.885 120.570 0.012 0.000 2.034 221 I HA -0.073 4.097 4.170 0.000 0.000 0.228 221 I C -0.787 175.332 176.117 0.002 0.000 1.041 221 I CA 0.700 62.005 61.300 0.007 0.000 1.321 221 I CB -2.397 35.607 38.000 0.007 0.000 1.062 221 I HN 0.068 nan 8.210 nan 0.000 0.389 222 P HA 0.025 nan 4.420 nan 0.000 0.268 222 P C -0.399 176.893 177.300 -0.013 0.000 1.204 222 P CA 0.131 63.227 63.100 -0.008 0.000 0.768 222 P CB 0.537 32.230 31.700 -0.011 0.000 0.842 223 S N 2.860 118.552 115.700 -0.013 0.000 2.572 223 S HA -0.020 4.450 4.470 0.000 0.000 0.267 223 S C 1.475 176.053 174.600 -0.037 0.000 1.361 223 S CA -0.624 57.566 58.200 -0.016 0.000 1.009 223 S CB 0.142 63.335 63.200 -0.011 0.000 0.888 223 S HN 0.549 nan 8.310 nan 0.000 0.553 224 L N 0.883 122.077 121.223 -0.049 0.000 2.012 224 L HA -0.157 4.183 4.340 0.000 0.000 0.210 224 L C 3.052 179.876 176.870 -0.077 0.000 1.073 224 L CA 2.033 56.811 54.840 -0.104 0.000 0.748 224 L CB -0.427 41.568 42.059 -0.106 0.000 0.891 224 L HN 0.958 nan 8.230 nan 0.000 0.431 225 R N -0.336 120.138 120.500 -0.043 0.000 2.083 225 R HA -0.212 4.128 4.340 0.000 0.000 0.237 225 R C 2.104 178.387 176.300 -0.028 0.000 1.137 225 R CA 1.796 57.877 56.100 -0.031 0.000 0.951 225 R CB -0.141 30.146 30.300 -0.020 0.000 0.851 225 R HN 0.360 nan 8.270 nan 0.000 0.434 226 E N 0.274 120.459 120.200 -0.026 0.000 2.110 226 E HA -0.111 4.239 4.350 0.000 0.000 0.193 226 E C 2.093 178.678 176.600 -0.024 0.000 0.988 226 E CA 1.407 57.794 56.400 -0.021 0.000 0.804 226 E CB -0.181 29.509 29.700 -0.017 0.000 0.745 226 E HN 0.321 nan 8.360 nan 0.000 0.458 227 S N 0.875 116.553 115.700 -0.037 0.000 2.383 227 S HA -0.080 4.390 4.470 0.000 0.000 0.227 227 S C 2.047 176.626 174.600 -0.036 0.000 1.026 227 S CA 0.915 59.091 58.200 -0.041 0.000 0.981 227 S CB -0.094 63.068 63.200 -0.064 0.000 0.818 227 S HN 0.392 nan 8.310 nan 0.000 0.472 228 A N 2.121 124.915 122.820 -0.042 0.000 1.877 228 A HA -0.118 4.202 4.320 0.000 0.000 0.216 228 A C 2.047 179.632 177.584 0.001 0.000 1.186 228 A CA 1.340 53.364 52.037 -0.022 0.000 0.620 228 A CB -0.409 18.579 19.000 -0.020 0.000 0.822 228 A HN 0.427 nan 8.150 nan 0.000 0.443 229 K N -0.365 120.032 120.400 -0.004 0.000 2.057 229 K HA -0.043 4.277 4.320 0.000 0.000 0.207 229 K C 1.872 178.473 176.600 0.002 0.000 1.049 229 K CA 1.343 57.631 56.287 0.002 0.000 0.931 229 K CB -0.417 32.081 32.500 -0.004 0.000 0.714 229 K HN 0.453 nan 8.250 nan 0.000 0.440 230 L N 0.838 122.058 121.223 -0.005 0.000 2.093 230 L HA -0.171 4.169 4.340 0.000 0.000 0.208 230 L C 2.433 179.301 176.870 -0.003 0.000 1.085 230 L CA 0.965 55.799 54.840 -0.010 0.000 0.755 230 L CB -0.241 41.808 42.059 -0.016 0.000 0.904 230 L HN 0.144 nan 8.230 nan 0.000 0.435 231 E N 0.494 120.707 120.200 0.023 0.000 2.110 231 E HA -0.173 4.177 4.350 0.000 0.000 0.193 231 E C 2.155 178.824 176.600 0.115 0.000 0.988 231 E CA 1.123 57.575 56.400 0.085 0.000 0.804 231 E CB -0.154 29.593 29.700 0.079 0.000 0.745 231 E HN 0.378 nan 8.360 nan 0.000 0.458 232 L N 0.082 121.347 121.223 0.071 0.000 2.217 232 L HA -0.091 4.249 4.340 0.000 0.000 0.211 232 L C 2.147 179.044 176.870 0.045 0.000 1.107 232 L CA 1.010 55.894 54.840 0.072 0.000 0.783 232 L CB -0.198 41.889 42.059 0.048 0.000 0.919 232 L HN 0.146 nan 8.230 nan 0.000 0.442 233 E N 0.091 120.297 120.200 0.010 0.000 2.033 233 E HA -0.158 4.192 4.350 0.000 0.000 0.189 233 E C 1.774 178.337 176.600 -0.060 0.000 0.979 233 E CA 0.802 57.192 56.400 -0.017 0.000 0.802 233 E CB 0.043 29.728 29.700 -0.024 0.000 0.763 233 E HN 0.476 nan 8.360 nan 0.000 0.449 234 E N 0.078 120.197 120.200 -0.134 0.000 2.516 234 E HA -0.083 4.267 4.350 0.000 0.000 0.199 234 E C 0.023 176.277 176.600 -0.577 0.000 1.069 234 E CA 0.528 56.726 56.400 -0.337 0.000 0.876 234 E CB 0.169 29.617 29.700 -0.421 0.000 0.843 234 E HN 0.300 nan 8.360 nan 0.000 0.530 235 H N -1.489 117.618 119.070 0.062 0.000 2.947 235 H HA 0.267 4.823 4.556 0.000 0.000 0.222 235 H C 0.537 175.898 175.328 0.054 0.000 1.414 235 H CA -0.061 56.036 56.048 0.081 0.000 1.224 235 H CB 0.396 30.250 29.762 0.154 0.000 2.100 235 H HN 0.073 nan 8.280 nan 0.000 0.524 236 A N 0.788 123.669 122.820 0.101 0.000 2.084 236 A HA -0.158 4.162 4.320 0.000 0.000 0.221 236 A C 0.879 178.498 177.584 0.058 0.000 1.161 236 A CA 1.134 53.209 52.037 0.064 0.000 0.653 236 A CB -0.025 18.994 19.000 0.033 0.000 0.802 236 A HN 0.280 nan 8.150 nan 0.000 0.457 237 N N 1.024 119.767 118.700 0.071 0.000 2.776 237 N HA 0.225 4.965 4.740 0.000 0.000 0.245 237 N C -1.369 174.153 175.510 0.020 0.000 1.121 237 N CA -0.099 52.971 53.050 0.033 0.000 0.852 237 N CB 0.660 39.160 38.487 0.022 0.000 1.142 237 N HN 0.395 nan 8.380 nan 0.000 0.514 238 N N 2.408 121.104 118.700 -0.007 0.000 3.127 238 N HA 0.076 4.816 4.740 0.000 0.000 0.239 238 N C -2.312 173.139 175.510 -0.099 0.000 1.200 238 N CA -0.803 52.203 53.050 -0.074 0.000 0.924 238 N CB 2.178 40.627 38.487 -0.064 0.000 1.583 238 N HN 0.034 nan 8.380 nan 0.000 0.645 239 P HA -0.140 nan 4.420 nan 0.000 0.216 239 P C 1.349 178.455 177.300 -0.323 0.000 1.153 239 P CA 1.308 64.200 63.100 -0.346 0.000 0.858 239 P CB 0.030 31.386 31.700 -0.572 0.000 0.789 240 F N -0.128 119.789 119.950 -0.055 0.000 2.134 240 F HA -0.130 4.397 4.527 0.000 0.000 0.299 240 F C 2.666 178.504 175.800 0.064 0.000 1.097 240 F CA 0.871 58.880 58.000 0.016 0.000 1.264 240 F CB -1.647 37.352 39.000 -0.001 0.000 1.001 240 F HN -0.272 nan 8.300 nan 0.000 0.479 241 V N 0.410 120.475 119.914 0.251 0.000 2.343 241 V HA -0.288 3.832 4.120 0.000 0.000 0.247 241 V C 2.249 178.416 176.094 0.122 0.000 1.051 241 V CA 1.835 64.256 62.300 0.202 0.000 1.036 241 V CB -0.634 31.330 31.823 0.235 0.000 0.654 241 V HN 0.298 nan 8.190 nan 0.000 0.451 242 K N -0.116 120.332 120.400 0.079 0.000 2.026 242 K HA -0.249 4.071 4.320 0.000 0.000 0.208 242 K C 2.244 178.887 176.600 0.071 0.000 1.048 242 K CA 1.885 58.206 56.287 0.056 0.000 0.929 242 K CB -0.229 32.279 32.500 0.014 0.000 0.713 242 K HN 0.543 nan 8.250 nan 0.000 0.439 243 E N 1.047 121.284 120.200 0.062 0.000 2.051 243 E HA -0.189 4.162 4.350 0.000 0.000 0.192 243 E C 1.994 178.678 176.600 0.139 0.000 0.991 243 E CA 1.129 57.580 56.400 0.084 0.000 0.799 243 E CB 0.035 29.774 29.700 0.065 0.000 0.748 243 E HN 0.243 nan 8.360 nan 0.000 0.449 244 I N 0.214 120.869 120.570 0.142 0.000 2.193 244 I HA -0.269 3.901 4.170 0.000 0.000 0.240 244 I C 2.545 178.774 176.117 0.187 0.000 1.084 244 I CA 0.588 61.980 61.300 0.155 0.000 1.365 244 I CB -0.202 37.819 38.000 0.035 0.000 1.064 244 I HN 0.321 nan 8.210 nan 0.000 0.410 245 C N 0.564 119.935 119.300 0.119 0.000 2.440 245 C HA -0.110 4.350 4.460 0.000 0.000 0.278 245 C C 3.298 178.351 174.990 0.105 0.000 1.295 245 C CA 1.232 60.306 59.018 0.095 0.000 1.738 245 C CB -1.105 26.673 27.740 0.063 0.000 1.987 245 C HN 0.640 nan 8.230 nan 0.000 0.492 246 S N 0.777 116.547 115.700 0.116 0.000 2.402 246 S HA -0.177 4.293 4.470 0.000 0.000 0.229 246 S C 1.671 176.343 174.600 0.120 0.000 1.021 246 S CA 1.247 59.504 58.200 0.095 0.000 0.974 246 S CB -0.863 62.390 63.200 0.088 0.000 0.800 246 S HN 0.571 nan 8.310 nan 0.000 0.484 247 F N 2.481 122.460 119.950 0.048 0.000 2.102 247 F HA 0.051 4.578 4.527 0.000 0.000 0.298 247 F C 1.949 177.785 175.800 0.060 0.000 1.105 247 F CA 1.218 59.254 58.000 0.059 0.000 1.239 247 F CB -0.444 38.603 39.000 0.078 0.000 0.991 247 F HN 0.145 nan 8.300 nan 0.000 0.474 248 I N 0.209 120.856 120.570 0.130 0.000 2.163 248 I HA -0.347 3.823 4.170 0.000 0.000 0.243 248 I C 2.317 178.397 176.117 -0.062 0.000 1.085 248 I CA 1.459 62.775 61.300 0.028 0.000 1.347 248 I CB -0.615 37.442 38.000 0.095 0.000 1.044 248 I HN 0.180 nan 8.210 nan 0.000 0.408 249 L N 0.074 121.279 121.223 -0.030 0.000 2.275 249 L HA -0.161 4.179 4.340 0.000 0.000 0.215 249 L C 1.977 178.807 176.870 -0.067 0.000 1.119 249 L CA 1.140 55.958 54.840 -0.037 0.000 0.790 249 L CB -0.501 41.551 42.059 -0.012 0.000 0.919 249 L HN 0.305 nan 8.230 nan 0.000 0.443 250 E N -0.721 119.412 120.200 -0.111 0.000 2.478 250 E HA -0.001 4.350 4.350 0.000 0.000 0.194 250 E C 0.880 177.374 176.600 -0.176 0.000 1.045 250 E CA -0.225 56.100 56.400 -0.124 0.000 0.868 250 E CB 0.382 30.015 29.700 -0.112 0.000 0.885 250 E HN 0.161 nan 8.360 nan 0.000 0.505 251 S N 0.066 115.627 115.700 -0.232 0.000 2.552 251 S HA -0.005 4.465 4.470 0.000 0.000 0.289 251 S C 1.007 175.542 174.600 -0.108 0.000 1.304 251 S CA -0.110 57.963 58.200 -0.212 0.000 1.063 251 S CB 0.888 63.981 63.200 -0.178 0.000 0.848 251 S HN 0.042 nan 8.310 nan 0.000 0.499 252 S N 4.391 120.043 115.700 -0.080 0.000 2.452 252 S HA 0.172 4.642 4.470 0.000 0.000 0.225 252 S C 1.757 176.331 174.600 -0.042 0.000 1.057 252 S CA -0.062 58.098 58.200 -0.068 0.000 0.949 252 S CB -0.025 63.125 63.200 -0.083 0.000 0.836 252 S HN 0.733 nan 8.310 nan 0.000 0.518 253 R N 1.199 121.699 120.500 -0.000 0.000 2.297 253 R HA 0.278 4.618 4.340 0.000 0.000 0.197 253 R C 0.895 177.223 176.300 0.047 0.000 0.943 253 R CA 0.492 56.614 56.100 0.037 0.000 1.038 253 R CB -0.036 30.321 30.300 0.096 0.000 0.957 253 R HN 0.411 nan 8.270 nan 0.000 0.484 254 G N 0.579 109.396 108.800 0.027 0.000 2.699 254 G HA2 -0.207 3.753 3.960 0.000 0.000 0.686 254 G HA3 -0.207 3.753 3.960 0.000 0.000 0.686 254 G C -0.599 174.351 174.900 0.084 0.000 1.301 254 G CA -0.895 44.233 45.100 0.046 0.000 0.816 254 G HN -0.004 nan 8.290 nan 0.000 0.595 255 V N 1.598 121.580 119.914 0.113 0.000 2.686 255 V HA 0.667 4.787 4.120 0.000 0.000 0.295 255 V C 1.460 177.683 176.094 0.214 0.000 1.057 255 V CA 0.208 62.621 62.300 0.187 0.000 1.012 255 V CB 1.215 33.178 31.823 0.232 0.000 1.006 255 V HN 2.100 nan 8.190 nan 0.000 0.477 256 A N 3.593 126.550 122.820 0.229 0.000 2.448 256 A HA 0.247 4.567 4.320 0.000 0.000 0.239 256 A C -0.357 177.373 177.584 0.243 0.000 1.080 256 A CA 0.051 52.222 52.037 0.223 0.000 0.779 256 A CB -0.150 18.958 19.000 0.181 0.000 1.026 256 A HN 0.783 nan 8.150 nan 0.000 0.499 257 Y N 0.513 120.892 120.300 0.132 0.000 2.480 257 Y HA 0.274 4.824 4.550 0.000 0.000 0.338 257 Y C 1.003 176.889 175.900 -0.023 0.000 1.220 257 Y CA 0.962 59.112 58.100 0.083 0.000 1.430 257 Y CB 0.683 39.189 38.460 0.078 0.000 1.311 257 Y HN 0.894 nan 8.280 nan 0.000 0.575 258 K N 0.534 120.785 120.400 -0.248 0.000 3.860 258 K HA 0.396 4.716 4.320 0.000 0.000 0.165 258 K C -0.014 176.552 176.600 -0.058 0.000 1.146 258 K CA 0.853 56.893 56.287 -0.411 0.000 1.673 258 K CB 0.258 32.105 32.500 -1.089 0.000 2.306 258 K HN 0.534 nan 8.250 nan 0.000 0.504 259 S N -1.433 114.191 115.700 -0.127 0.000 2.671 259 S HA 0.205 4.675 4.470 0.000 0.000 0.231 259 S C -0.909 173.688 174.600 -0.005 0.000 0.882 259 S CA -0.260 57.940 58.200 0.001 0.000 1.476 259 S CB 0.244 63.443 63.200 -0.002 0.000 1.257 259 S HN 0.408 nan 8.310 nan 0.000 0.633 260 S N 0.000 115.675 115.700 -0.042 0.000 2.498 260 S HA 0.000 4.470 4.470 0.000 0.000 0.327 260 S CA 0.000 58.203 58.200 0.004 0.000 1.107 260 S CB 0.000 63.223 63.200 0.038 0.000 0.593 260 S HN 0.000 nan 8.310 nan 0.000 0.517