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 1jmo_1_A DATA FIRST_RESID 54 DATA SEQUENCE GEEDDDXLDL EKIFSEDDDX IDIVDSLSVS PTDSDVSAGN ILQLFHGKSR DATA SEQUENCE IQRLNILNAK FAFNLYRVLK DQVNTFDNIF IAPVGISTAM GMISLGLKGE DATA SEQUENCE THEQVHSILH FKDFVNASSK YEITTIHNLF RKLTHRLFRR NFGYTLRSVN DATA SEQUENCE DLYIQKQFPI LLDFKTKVRE YYFAEAQIAD FSDPAFISKT NNHIMKLTKG DATA SEQUENCE LIKDALENID PATQMMILNC IYFKGSWVNK FPVEMTHNHN FRLNEREVVK DATA SEQUENCE VSMMQTKGNF LAANDQELDC DILQLEYVGG ISMLIVVPHK MSGMKTLEAQ DATA SEQUENCE LTPRVVERWQ KSMTNRTREV LLPKFKLEKN YNLVESLKLM GIRMLFDKNG DATA SEQUENCE NMAGISDQRI AIDLFKHQGT ITVNEEGTQA TTVTTVGFMP LSTQVRFTVD DATA SEQUENCE RPFLFLIYEH RTSCLLFMGR VANPSRS 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 54 G C 0.000 174.896 174.900 -0.006 0.000 0.946 54 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 55 E N 1.126 121.321 120.200 -0.007 0.000 2.359 55 E HA 0.242 4.592 4.350 0.000 0.000 0.187 55 E C -0.379 176.215 176.600 -0.010 0.000 1.081 55 E CA 0.190 56.586 56.400 -0.008 0.000 0.929 55 E CB 0.404 30.100 29.700 -0.007 0.000 1.086 55 E HN 0.242 nan 8.360 nan 0.000 0.462 56 E N 0.978 121.171 120.200 -0.012 0.000 2.288 56 E HA 0.217 4.567 4.350 0.000 0.000 0.268 56 E C -0.979 175.613 176.600 -0.014 0.000 0.885 56 E CA -0.558 55.833 56.400 -0.014 0.000 0.767 56 E CB 1.741 31.431 29.700 -0.017 0.000 1.220 56 E HN 0.041 nan 8.360 nan 0.000 0.427 57 D N 1.248 121.639 120.400 -0.015 0.000 2.177 57 D HA 0.169 4.809 4.640 0.000 0.000 0.247 57 D C -0.616 175.674 176.300 -0.017 0.000 1.063 57 D CA -0.232 53.759 54.000 -0.014 0.000 0.867 57 D CB 1.523 42.315 40.800 -0.014 0.000 1.168 57 D HN 0.174 nan 8.370 nan 0.000 0.445 58 D N 2.078 122.469 120.400 -0.016 0.000 2.493 58 D HA 0.127 4.767 4.640 0.000 0.000 0.235 58 D C -0.632 175.658 176.300 -0.017 0.000 1.117 58 D CA -0.387 53.602 54.000 -0.019 0.000 0.930 58 D CB 0.440 41.228 40.800 -0.020 0.000 1.010 58 D HN 0.157 nan 8.370 nan 0.000 0.514 62 D N 3.642 124.028 120.400 -0.024 0.000 2.508 62 D HA 0.239 4.879 4.640 0.000 0.000 0.224 62 D C 1.084 177.379 176.300 -0.009 0.000 1.171 62 D CA 0.003 53.998 54.000 -0.008 0.000 1.006 62 D CB 0.693 41.486 40.800 -0.012 0.000 1.073 62 D HN 0.461 nan 8.370 nan 0.000 0.513 63 L N 2.033 123.275 121.223 0.032 0.000 2.013 63 L HA -0.199 4.141 4.340 0.000 0.000 0.212 63 L C 2.159 179.129 176.870 0.167 0.000 1.073 63 L CA 1.232 56.135 54.840 0.104 0.000 0.753 63 L CB -0.297 41.892 42.059 0.216 0.000 0.890 63 L HN 0.396 nan 8.230 nan 0.000 0.432 64 E N -0.145 120.130 120.200 0.125 0.000 2.085 64 E HA -0.241 4.109 4.350 0.000 0.000 0.194 64 E C 2.256 178.905 176.600 0.082 0.000 0.994 64 E CA 0.983 57.453 56.400 0.117 0.000 0.801 64 E CB -0.056 29.687 29.700 0.073 0.000 0.743 64 E HN 0.267 nan 8.360 nan 0.000 0.453 65 K N 0.955 121.376 120.400 0.035 0.000 2.057 65 K HA -0.123 4.197 4.320 0.000 0.000 0.206 65 K C 2.108 178.692 176.600 -0.027 0.000 1.050 65 K CA 0.933 57.223 56.287 0.006 0.000 0.935 65 K CB -0.182 32.312 32.500 -0.009 0.000 0.715 65 K HN 0.141 nan 8.250 nan 0.000 0.439 66 I N -0.162 120.355 120.570 -0.089 0.000 2.179 66 I HA -0.261 3.910 4.170 0.000 0.000 0.242 66 I C 1.958 177.928 176.117 -0.245 0.000 1.088 66 I CA 1.368 62.534 61.300 -0.223 0.000 1.357 66 I CB -0.254 37.509 38.000 -0.395 0.000 1.051 66 I HN 0.033 nan 8.210 nan 0.000 0.409 67 F N 0.583 120.531 119.950 -0.003 0.000 2.661 67 F HA -0.108 4.419 4.527 0.000 0.000 0.298 67 F C 2.725 178.524 175.800 -0.001 0.000 1.137 67 F CA 0.751 58.749 58.000 -0.003 0.000 1.454 67 F CB -0.240 38.759 39.000 -0.003 0.000 1.103 67 F HN 0.113 nan 8.300 nan 0.000 0.577 68 S N -0.196 115.586 115.700 0.137 0.000 2.481 68 S HA -0.149 4.321 4.470 0.000 0.000 0.231 68 S C 1.411 176.045 174.600 0.058 0.000 0.996 68 S CA 0.894 59.145 58.200 0.086 0.000 0.942 68 S CB -0.417 62.816 63.200 0.054 0.000 0.768 68 S HN 0.497 nan 8.310 nan 0.000 0.520 69 E N 1.055 121.280 120.200 0.040 0.000 2.502 69 E HA 0.093 4.443 4.350 0.000 0.000 0.194 69 E C -0.406 176.216 176.600 0.037 0.000 1.062 69 E CA -0.095 56.318 56.400 0.021 0.000 0.867 69 E CB -0.034 29.660 29.700 -0.010 0.000 0.888 69 E HN 0.521 nan 8.360 nan 0.000 0.510 70 D N 0.850 121.295 120.400 0.076 0.000 2.449 70 D HA -0.074 4.566 4.640 0.000 0.000 0.236 70 D C 0.616 176.948 176.300 0.053 0.000 1.149 70 D CA 0.299 54.351 54.000 0.087 0.000 0.878 70 D CB 0.900 41.783 40.800 0.138 0.000 1.198 70 D HN -0.075 nan 8.370 nan 0.000 0.446 71 D N 0.341 120.766 120.400 0.042 0.000 2.144 71 D HA -0.133 4.507 4.640 0.000 0.000 0.199 71 D C 0.341 176.656 176.300 0.025 0.000 0.984 71 D CA 0.931 54.948 54.000 0.028 0.000 0.834 71 D CB 0.188 41.002 40.800 0.022 0.000 0.955 71 D HN 0.521 nan 8.370 nan 0.000 0.465 75 D N 2.790 123.196 120.400 0.009 0.000 2.336 75 D HA 0.216 4.856 4.640 0.000 0.000 0.229 75 D C 0.875 177.178 176.300 0.004 0.000 1.061 75 D CA 0.301 54.304 54.000 0.006 0.000 0.875 75 D CB 0.843 41.646 40.800 0.006 0.000 0.904 75 D HN 0.257 nan 8.370 nan 0.000 0.525 76 I N 2.001 122.575 120.570 0.006 0.000 2.618 76 I HA -0.064 4.106 4.170 0.000 0.000 0.284 76 I C -0.328 175.791 176.117 0.003 0.000 1.146 76 I CA 0.149 61.451 61.300 0.003 0.000 1.425 76 I CB 0.953 38.956 38.000 0.005 0.000 1.383 76 I HN -0.320 nan 8.210 nan 0.000 0.562 77 V N 8.325 128.239 119.914 0.001 0.000 2.311 77 V HA 0.270 4.390 4.120 0.000 0.000 0.275 77 V C 0.226 176.321 176.094 0.001 0.000 1.022 77 V CA -0.852 61.448 62.300 0.001 0.000 0.830 77 V CB 1.047 32.870 31.823 -0.000 0.000 1.012 77 V HN 0.655 nan 8.190 nan 0.000 0.452 78 D N 2.560 122.961 120.400 0.002 0.000 2.478 78 D HA 0.396 5.036 4.640 0.000 0.000 0.274 78 D C 0.384 176.685 176.300 0.002 0.000 1.234 78 D CA -0.115 53.886 54.000 0.002 0.000 1.069 78 D CB 1.336 42.138 40.800 0.003 0.000 1.113 78 D HN 0.585 nan 8.370 nan 0.000 0.571 79 S N -0.432 115.269 115.700 0.002 0.000 2.509 79 S HA 0.568 5.038 4.470 0.000 0.000 0.297 79 S C -0.132 174.469 174.600 0.002 0.000 1.118 79 S CA -0.932 57.269 58.200 0.002 0.000 1.074 79 S CB 0.913 64.114 63.200 0.001 0.000 1.038 79 S HN 0.288 nan 8.310 nan 0.000 0.498 80 L N 2.662 123.886 121.223 0.002 0.000 2.350 80 L HA 0.394 4.734 4.340 0.000 0.000 0.275 80 L C 0.514 177.385 176.870 0.002 0.000 1.099 80 L CA -0.649 54.192 54.840 0.002 0.000 0.808 80 L CB 1.378 43.438 42.059 0.002 0.000 1.149 80 L HN 0.909 nan 8.230 nan 0.000 0.442 81 S N 1.561 117.263 115.700 0.002 0.000 3.036 81 S HA 0.340 4.810 4.470 0.000 0.000 0.301 81 S C 0.267 174.868 174.600 0.002 0.000 1.205 81 S CA -1.000 57.201 58.200 0.002 0.000 0.999 81 S CB -0.248 62.953 63.200 0.002 0.000 1.337 81 S HN 0.308 nan 8.310 nan 0.000 0.515 82 V N 2.606 122.521 119.914 0.001 0.000 4.052 82 V HA -0.084 4.036 4.120 0.000 0.000 0.299 82 V C 1.920 178.014 176.094 0.001 0.000 1.079 82 V CA 0.245 62.545 62.300 0.001 0.000 1.167 82 V CB -0.408 31.415 31.823 0.001 0.000 1.153 82 V HN 0.822 nan 8.190 nan 0.000 0.479 83 S N 0.880 116.581 115.700 0.001 0.000 2.396 83 S HA 0.070 4.540 4.470 0.000 0.000 0.204 83 S C -1.240 173.361 174.600 0.001 0.000 1.060 83 S CA 1.307 59.508 58.200 0.001 0.000 1.098 83 S CB -0.677 62.523 63.200 0.001 0.000 1.022 83 S HN 0.947 nan 8.310 nan 0.000 0.413 84 P HA 0.463 nan 4.420 nan 0.000 0.300 84 P C -0.320 176.980 177.300 0.001 0.000 1.306 84 P CA -0.313 62.787 63.100 0.001 0.000 1.113 84 P CB 2.292 33.992 31.700 0.001 0.000 1.615 85 T N -2.036 112.519 114.554 0.001 0.000 3.463 85 T HA 0.251 4.601 4.350 0.000 0.000 0.203 85 T C -0.822 173.878 174.700 0.000 0.000 0.955 85 T CA 0.595 62.695 62.100 0.001 0.000 1.230 85 T CB -0.570 68.299 68.868 0.001 0.000 1.392 85 T HN 0.584 nan 8.240 nan 0.000 0.361 86 D N 0.614 121.014 120.400 0.000 0.000 3.814 86 D HA -0.003 4.637 4.640 0.000 0.000 0.219 86 D C -1.299 175.001 176.300 0.000 0.000 1.296 86 D CA 0.418 54.418 54.000 0.000 0.000 0.799 86 D CB -1.155 39.645 40.800 0.000 0.000 0.437 86 D HN 0.419 nan 8.370 nan 0.000 0.185 87 S N 1.222 116.922 115.700 0.000 0.000 2.627 87 S HA 0.662 5.132 4.470 0.000 0.000 0.268 87 S C -1.483 173.117 174.600 -0.000 0.000 1.130 87 S CA -0.708 57.492 58.200 -0.000 0.000 0.819 87 S CB 2.688 65.888 63.200 -0.000 0.000 1.100 87 S HN 0.553 nan 8.310 nan 0.000 0.465 88 D N -0.522 119.877 120.400 -0.001 0.000 2.871 88 D HA 0.366 5.006 4.640 0.000 0.000 0.330 88 D C -2.071 174.228 176.300 -0.001 0.000 1.364 88 D CA -0.121 53.878 54.000 -0.001 0.000 0.759 88 D CB 1.613 42.413 40.800 -0.001 0.000 1.325 88 D HN 0.507 nan 8.370 nan 0.000 0.452 89 V N 1.661 121.574 119.914 -0.002 0.000 2.716 89 V HA 0.287 4.407 4.120 0.000 0.000 0.284 89 V C -0.247 175.845 176.094 -0.004 0.000 1.129 89 V CA -0.255 62.043 62.300 -0.003 0.000 0.926 89 V CB 1.275 33.096 31.823 -0.003 0.000 1.051 89 V HN 0.643 nan 8.190 nan 0.000 0.458 90 S N 3.489 119.187 115.700 -0.004 0.000 2.614 90 S HA 0.572 5.042 4.470 0.000 0.000 0.251 90 S C 0.818 175.415 174.600 -0.006 0.000 1.388 90 S CA 0.622 58.819 58.200 -0.004 0.000 0.973 90 S CB 1.151 64.349 63.200 -0.004 0.000 0.926 90 S HN 1.339 nan 8.310 nan 0.000 0.580 91 A N 0.012 122.828 122.820 -0.007 0.000 3.792 91 A HA 0.828 5.148 4.320 0.000 0.000 0.176 91 A C 0.656 178.232 177.584 -0.014 0.000 1.354 91 A CA 0.023 52.054 52.037 -0.010 0.000 1.480 91 A CB -0.561 18.434 19.000 -0.008 0.000 1.585 91 A HN 2.042 nan 8.150 nan 0.000 0.640 92 G N 0.209 108.999 108.800 -0.017 0.000 2.860 92 G HA2 -0.082 3.878 3.960 0.000 0.000 0.547 92 G HA3 -0.082 3.878 3.960 0.000 0.000 0.547 92 G C -0.737 174.142 174.900 -0.035 0.000 1.103 92 G CA -0.087 44.998 45.100 -0.025 0.000 1.126 92 G HN 0.597 nan 8.290 nan 0.000 0.490 93 N N 1.935 120.609 118.700 -0.042 0.000 2.802 93 N HA 0.138 4.878 4.740 0.000 0.000 0.288 93 N C 1.508 176.968 175.510 -0.083 0.000 1.268 93 N CA -0.114 52.903 53.050 -0.055 0.000 1.035 93 N CB 0.209 38.665 38.487 -0.051 0.000 1.353 93 N HN 0.720 nan 8.380 nan 0.000 0.522 94 I N 0.439 120.959 120.570 -0.083 0.000 3.224 94 I HA -0.208 3.962 4.170 0.000 0.000 0.306 94 I C 0.645 176.663 176.117 -0.166 0.000 1.231 94 I CA 0.552 61.780 61.300 -0.121 0.000 1.421 94 I CB 0.455 38.402 38.000 -0.090 0.000 1.315 94 I HN 0.025 nan 8.210 nan 0.000 0.581 95 L N 5.991 127.043 121.223 -0.286 0.000 2.494 95 L HA 0.144 4.484 4.340 0.000 0.000 0.251 95 L C 0.894 177.544 176.870 -0.366 0.000 1.119 95 L CA 0.028 54.629 54.840 -0.399 0.000 1.026 95 L CB 0.488 42.054 42.059 -0.822 0.000 1.370 95 L HN 0.698 nan 8.230 nan 0.000 0.426 96 Q N 0.749 120.467 119.800 -0.137 0.000 2.322 96 Q HA 0.068 4.408 4.340 0.000 0.000 0.203 96 Q C 1.194 177.252 176.000 0.096 0.000 0.923 96 Q CA 0.202 55.998 55.803 -0.012 0.000 0.949 96 Q CB 0.321 29.152 28.738 0.155 0.000 1.039 96 Q HN 0.578 nan 8.270 nan 0.000 0.496 97 L N -0.695 120.566 121.223 0.063 0.000 2.395 97 L HA 0.043 4.383 4.340 0.000 0.000 0.218 97 L C 1.412 178.460 176.870 0.298 0.000 1.130 97 L CA 0.300 55.242 54.840 0.169 0.000 0.826 97 L CB -0.358 41.801 42.059 0.166 0.000 0.941 97 L HN 0.022 nan 8.230 nan 0.000 0.451 98 F N -0.957 118.940 119.950 -0.088 0.000 2.325 98 F HA -0.041 4.486 4.527 0.000 0.000 0.299 98 F C 1.554 177.298 175.800 -0.094 0.000 1.090 98 F CA -0.196 57.745 58.000 -0.099 0.000 1.392 98 F CB -0.886 38.028 39.000 -0.143 0.000 1.053 98 F HN 0.077 nan 8.300 nan 0.000 0.521 99 H N 0.568 119.754 119.070 0.193 0.000 3.157 99 H HA 0.175 4.731 4.556 0.000 0.000 0.299 99 H C 1.687 177.057 175.328 0.069 0.000 0.961 99 H CA 0.889 56.998 56.048 0.101 0.000 1.428 99 H CB -0.078 29.723 29.762 0.064 0.000 1.459 99 H HN 0.425 nan 8.280 nan 0.000 0.566 100 G N 3.377 112.275 108.800 0.163 0.000 2.184 100 G HA2 -0.262 3.698 3.960 0.000 0.000 0.264 100 G HA3 -0.262 3.698 3.960 0.000 0.000 0.264 100 G C 0.261 175.192 174.900 0.052 0.000 0.975 100 G CA -0.001 45.155 45.100 0.094 0.000 0.642 100 G HN 0.433 nan 8.290 nan 0.000 0.536 101 K N 1.598 122.019 120.400 0.036 0.000 2.201 101 K HA 0.525 4.845 4.320 0.000 0.000 0.278 101 K C 1.050 177.624 176.600 -0.043 0.000 1.027 101 K CA 0.274 56.545 56.287 -0.026 0.000 0.909 101 K CB 1.536 33.989 32.500 -0.080 0.000 1.062 101 K HN 0.594 nan 8.250 nan 0.000 0.465 102 S N 1.733 117.409 115.700 -0.040 0.000 2.587 102 S HA 0.075 4.545 4.470 0.000 0.000 0.260 102 S C 1.358 175.933 174.600 -0.041 0.000 1.353 102 S CA -0.281 57.905 58.200 -0.022 0.000 0.995 102 S CB 1.035 64.222 63.200 -0.020 0.000 0.912 102 S HN 0.689 nan 8.310 nan 0.000 0.568 103 R N -0.438 120.065 120.500 0.004 0.000 2.083 103 R HA -0.093 4.248 4.340 0.000 0.000 0.237 103 R C 2.163 178.422 176.300 -0.069 0.000 1.137 103 R CA 1.633 57.743 56.100 0.017 0.000 0.951 103 R CB -0.554 29.776 30.300 0.050 0.000 0.851 103 R HN 0.748 nan 8.270 nan 0.000 0.434 104 I N 1.312 121.820 120.570 -0.103 0.000 2.394 104 I HA -0.215 3.955 4.170 0.000 0.000 0.251 104 I C 1.771 177.786 176.117 -0.170 0.000 1.136 104 I CA 1.534 62.733 61.300 -0.169 0.000 1.425 104 I CB -0.150 37.775 38.000 -0.126 0.000 1.079 104 I HN 0.250 nan 8.210 nan 0.000 0.425 105 Q N -0.201 119.518 119.800 -0.136 0.000 2.119 105 Q HA -0.161 4.179 4.340 0.000 0.000 0.201 105 Q C 2.316 178.198 176.000 -0.196 0.000 0.972 105 Q CA 1.340 57.061 55.803 -0.137 0.000 0.847 105 Q CB -0.196 28.471 28.738 -0.118 0.000 0.903 105 Q HN 0.503 nan 8.270 nan 0.000 0.433 106 R N 0.173 120.490 120.500 -0.304 0.000 2.096 106 R HA -0.128 4.212 4.340 0.000 0.000 0.235 106 R C 2.245 178.412 176.300 -0.222 0.000 1.127 106 R CA 0.935 56.659 56.100 -0.626 0.000 0.968 106 R CB -0.319 29.433 30.300 -0.914 0.000 0.861 106 R HN 0.170 nan 8.270 nan 0.000 0.440 107 L N 1.311 122.431 121.223 -0.172 0.000 2.109 107 L HA -0.057 4.283 4.340 0.000 0.000 0.207 107 L C 1.466 178.235 176.870 -0.168 0.000 1.086 107 L CA 1.749 56.393 54.840 -0.327 0.000 0.760 107 L CB -0.410 41.147 42.059 -0.836 0.000 0.910 107 L HN 0.045 nan 8.230 nan 0.000 0.437 108 N N -0.201 118.409 118.700 -0.149 0.000 2.331 108 N HA -0.074 4.666 4.740 0.000 0.000 0.180 108 N C 1.917 177.435 175.510 0.013 0.000 1.019 108 N CA 1.440 54.454 53.050 -0.061 0.000 0.881 108 N CB -0.139 38.316 38.487 -0.053 0.000 0.972 108 N HN 0.433 nan 8.380 nan 0.000 0.435 109 I N 0.633 121.220 120.570 0.028 0.000 2.252 109 I HA -0.207 3.963 4.170 0.000 0.000 0.245 109 I C 1.924 178.118 176.117 0.128 0.000 1.102 109 I CA 0.822 62.184 61.300 0.103 0.000 1.385 109 I CB -0.058 38.040 38.000 0.163 0.000 1.064 109 I HN 0.055 nan 8.210 nan 0.000 0.414 110 L N 0.242 121.563 121.223 0.164 0.000 2.156 110 L HA -0.151 4.189 4.340 0.000 0.000 0.208 110 L C 2.166 179.126 176.870 0.149 0.000 1.095 110 L CA 0.870 55.809 54.840 0.165 0.000 0.770 110 L CB -0.620 41.597 42.059 0.263 0.000 0.914 110 L HN 0.291 nan 8.230 nan 0.000 0.439 111 N N 0.431 119.196 118.700 0.108 0.000 2.188 111 N HA -0.131 4.609 4.740 0.000 0.000 0.184 111 N C 1.874 177.419 175.510 0.059 0.000 1.018 111 N CA 1.439 54.565 53.050 0.128 0.000 0.858 111 N CB -0.214 38.345 38.487 0.119 0.000 0.989 111 N HN 0.296 nan 8.380 nan 0.000 0.426 112 A N 1.270 124.053 122.820 -0.062 0.000 1.898 112 A HA -0.150 4.170 4.320 0.000 0.000 0.216 112 A C 2.178 179.500 177.584 -0.437 0.000 1.181 112 A CA 1.510 53.338 52.037 -0.350 0.000 0.620 112 A CB -0.469 18.415 19.000 -0.193 0.000 0.819 112 A HN 0.304 nan 8.150 nan 0.000 0.442 113 K N -1.215 119.141 120.400 -0.074 0.000 2.063 113 K HA -0.202 4.118 4.320 0.000 0.000 0.208 113 K C 1.798 178.468 176.600 0.116 0.000 1.048 113 K CA 1.914 58.227 56.287 0.044 0.000 0.928 113 K CB -0.382 32.103 32.500 -0.026 0.000 0.713 113 K HN 0.438 nan 8.250 nan 0.000 0.442 114 F N 1.102 121.104 119.950 0.086 0.000 2.146 114 F HA -0.048 4.479 4.527 0.000 0.000 0.298 114 F C 1.913 177.661 175.800 -0.087 0.000 1.096 114 F CA 1.274 59.303 58.000 0.049 0.000 1.275 114 F CB -0.566 38.404 39.000 -0.050 0.000 1.008 114 F HN 0.081 nan 8.300 nan 0.000 0.480 115 A N 0.550 123.107 122.820 -0.438 0.000 1.883 115 A HA -0.167 4.153 4.320 0.000 0.000 0.217 115 A C 2.047 179.378 177.584 -0.423 0.000 1.186 115 A CA 1.901 53.587 52.037 -0.586 0.000 0.624 115 A CB -1.536 17.151 19.000 -0.522 0.000 0.822 115 A HN 0.428 nan 8.150 nan 0.000 0.444 116 F N 0.875 120.729 119.950 -0.159 0.000 2.171 116 F HA -0.125 4.402 4.527 0.000 0.000 0.300 116 F C 2.220 177.970 175.800 -0.083 0.000 1.090 116 F CA 1.038 58.980 58.000 -0.096 0.000 1.293 116 F CB -0.912 38.046 39.000 -0.069 0.000 1.013 116 F HN 0.226 nan 8.300 nan 0.000 0.486 117 N N 0.305 119.011 118.700 0.010 0.000 2.142 117 N HA -0.133 4.607 4.740 0.000 0.000 0.186 117 N C 2.200 177.608 175.510 -0.170 0.000 1.023 117 N CA 0.678 53.700 53.050 -0.047 0.000 0.852 117 N CB -0.686 37.782 38.487 -0.032 0.000 0.998 117 N HN 0.198 nan 8.380 nan 0.000 0.424 118 L N 0.270 121.257 121.223 -0.393 0.000 2.056 118 L HA -0.164 4.176 4.340 0.000 0.000 0.207 118 L C 2.081 178.792 176.870 -0.266 0.000 1.078 118 L CA 1.607 56.182 54.840 -0.442 0.000 0.749 118 L CB -0.960 40.625 42.059 -0.790 0.000 0.901 118 L HN 0.129 nan 8.230 nan 0.000 0.433 119 Y N 1.162 121.298 120.300 -0.274 0.000 2.128 119 Y HA -0.316 4.234 4.550 0.000 0.000 0.284 119 Y C 2.855 178.665 175.900 -0.150 0.000 1.154 119 Y CA 2.256 60.243 58.100 -0.188 0.000 1.149 119 Y CB -0.272 38.142 38.460 -0.078 0.000 0.976 119 Y HN 0.113 nan 8.280 nan 0.000 0.505 120 R N -0.366 120.126 120.500 -0.013 0.000 2.103 120 R HA -0.170 4.170 4.340 0.000 0.000 0.242 120 R C 2.163 178.352 176.300 -0.185 0.000 1.142 120 R CA 1.974 58.033 56.100 -0.070 0.000 0.960 120 R CB -0.755 29.545 30.300 0.000 0.000 0.858 120 R HN 0.352 nan 8.270 nan 0.000 0.439 121 V N 0.189 119.986 119.914 -0.195 0.000 2.407 121 V HA -0.157 3.963 4.120 0.000 0.000 0.245 121 V C 2.040 177.972 176.094 -0.268 0.000 1.041 121 V CA 1.370 63.550 62.300 -0.201 0.000 1.040 121 V CB -0.455 31.260 31.823 -0.180 0.000 0.671 121 V HN 0.272 nan 8.190 nan 0.000 0.455 122 L N 1.502 122.514 121.223 -0.352 0.000 2.046 122 L HA -0.201 4.139 4.340 0.000 0.000 0.208 122 L C 2.566 179.167 176.870 -0.448 0.000 1.077 122 L CA 2.487 57.071 54.840 -0.425 0.000 0.747 122 L CB -0.816 40.932 42.059 -0.518 0.000 0.896 122 L HN 0.522 nan 8.230 nan 0.000 0.432 123 K N -1.693 118.370 120.400 -0.562 0.000 2.147 123 K HA -0.163 4.157 4.320 0.000 0.000 0.205 123 K C 1.199 177.618 176.600 -0.302 0.000 1.049 123 K CA 1.732 57.719 56.287 -0.500 0.000 0.936 123 K CB -0.549 31.568 32.500 -0.639 0.000 0.722 123 K HN 0.246 nan 8.250 nan 0.000 0.446 124 D N 1.023 121.272 120.400 -0.252 0.000 2.352 124 D HA -0.038 4.602 4.640 0.000 0.000 0.232 124 D C 0.792 176.996 176.300 -0.160 0.000 1.055 124 D CA 0.657 54.553 54.000 -0.174 0.000 0.891 124 D CB 0.383 41.100 40.800 -0.138 0.000 0.897 124 D HN 0.475 nan 8.370 nan 0.000 0.529 125 Q N -0.104 119.582 119.800 -0.190 0.000 2.194 125 Q HA 0.151 4.491 4.340 0.000 0.000 0.214 125 Q C 0.324 176.237 176.000 -0.145 0.000 0.838 125 Q CA -0.103 55.606 55.803 -0.157 0.000 0.972 125 Q CB 1.618 30.255 28.738 -0.168 0.000 1.131 125 Q HN 0.140 nan 8.270 nan 0.000 0.498 126 V N -3.427 116.383 119.914 -0.174 0.000 3.156 126 V HA 0.545 4.666 4.120 0.000 0.000 0.311 126 V C -0.727 175.220 176.094 -0.245 0.000 1.208 126 V CA -1.356 60.837 62.300 -0.177 0.000 1.063 126 V CB 1.839 33.570 31.823 -0.152 0.000 1.098 126 V HN -0.013 nan 8.190 nan 0.000 0.452 127 N N 1.295 119.760 118.700 -0.391 0.000 2.513 127 N HA 0.214 4.955 4.740 0.000 0.000 0.274 127 N C 1.330 176.541 175.510 -0.498 0.000 1.189 127 N CA 0.474 53.162 53.050 -0.602 0.000 0.975 127 N CB 1.650 39.264 38.487 -1.454 0.000 1.157 127 N HN 1.052 nan 8.380 nan 0.000 0.465 128 T N -1.804 112.576 114.554 -0.292 0.000 2.977 128 T HA -0.151 4.199 4.350 0.000 0.000 0.271 128 T C 1.333 176.014 174.700 -0.032 0.000 1.105 128 T CA 1.027 63.066 62.100 -0.102 0.000 1.116 128 T CB -0.613 68.264 68.868 0.015 0.000 0.878 128 T HN 0.606 nan 8.240 nan 0.000 0.509 129 F N 0.234 120.195 119.950 0.019 0.000 2.765 129 F HA 0.506 5.033 4.527 0.000 0.000 0.302 129 F C -0.079 175.733 175.800 0.020 0.000 1.111 129 F CA -1.509 56.507 58.000 0.027 0.000 1.359 129 F CB -0.266 38.750 39.000 0.027 0.000 1.097 129 F HN -0.079 nan 8.300 nan 0.000 0.577 130 D N 1.543 121.816 120.400 -0.212 0.000 2.225 130 D HA 0.149 4.789 4.640 0.000 0.000 0.249 130 D C -0.144 176.151 176.300 -0.009 0.000 1.052 130 D CA -0.216 53.730 54.000 -0.090 0.000 0.909 130 D CB 0.853 41.548 40.800 -0.176 0.000 1.186 130 D HN 0.103 nan 8.370 nan 0.000 0.431 131 N N 0.750 119.467 118.700 0.029 0.000 2.424 131 N HA 0.402 5.142 4.740 0.000 0.000 0.257 131 N C -0.175 175.403 175.510 0.114 0.000 1.250 131 N CA -0.029 53.042 53.050 0.035 0.000 0.946 131 N CB 1.214 39.709 38.487 0.015 0.000 1.175 131 N HN 0.337 nan 8.380 nan 0.000 0.477 132 I N 0.729 121.405 120.570 0.176 0.000 2.619 132 I HA 0.377 4.547 4.170 0.000 0.000 0.292 132 I C -1.421 174.945 176.117 0.416 0.000 1.100 132 I CA -0.717 60.755 61.300 0.287 0.000 1.043 132 I CB 2.007 40.125 38.000 0.197 0.000 1.239 132 I HN 0.278 nan 8.210 nan 0.000 0.420 133 F N 7.982 128.120 119.950 0.314 0.000 2.607 133 F HA 0.707 5.234 4.527 0.000 0.000 0.322 133 F C -1.266 174.769 175.800 0.393 0.000 1.176 133 F CA -0.763 57.402 58.000 0.275 0.000 0.977 133 F CB 1.315 40.465 39.000 0.249 0.000 1.242 133 F HN 0.289 nan 8.300 nan 0.000 0.465 134 I N 2.409 122.815 120.570 -0.273 0.000 2.994 134 I HA 0.922 5.092 4.170 0.000 0.000 0.306 134 I C -1.403 174.618 176.117 -0.159 0.000 1.195 134 I CA -1.278 60.000 61.300 -0.037 0.000 1.001 134 I CB 2.354 40.383 38.000 0.048 0.000 1.244 134 I HN 0.690 nan 8.210 nan 0.000 0.437 135 A N 4.311 127.290 122.820 0.265 0.000 2.644 135 A HA 0.648 4.969 4.320 0.000 0.000 0.343 135 A C -2.065 175.536 177.584 0.028 0.000 1.324 135 A CA -1.575 50.511 52.037 0.082 0.000 0.846 135 A CB -0.062 19.064 19.000 0.209 0.000 1.128 135 A HN 0.664 nan 8.150 nan 0.000 0.484 136 P HA -0.229 nan 4.420 nan 0.000 0.216 136 P C 1.762 179.061 177.300 -0.001 0.000 1.154 136 P CA 1.582 64.620 63.100 -0.103 0.000 0.865 136 P CB 0.260 31.842 31.700 -0.196 0.000 0.789 137 V N -0.172 119.718 119.914 -0.039 0.000 2.332 137 V HA -0.190 3.930 4.120 0.000 0.000 0.248 137 V C 2.186 178.379 176.094 0.166 0.000 1.055 137 V CA 2.728 65.073 62.300 0.075 0.000 1.038 137 V CB -1.546 30.285 31.823 0.014 0.000 0.651 137 V HN 0.180 nan 8.190 nan 0.000 0.450 138 G N -0.305 108.603 108.800 0.179 0.000 2.418 138 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 138 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 138 G C 1.540 176.576 174.900 0.226 0.000 1.158 138 G CA 1.248 46.492 45.100 0.240 0.000 0.771 138 G HN 0.564 nan 8.290 nan 0.000 0.545 139 I N 0.872 121.547 120.570 0.175 0.000 2.179 139 I HA -0.164 4.006 4.170 0.000 0.000 0.242 139 I C 3.016 179.238 176.117 0.176 0.000 1.088 139 I CA 1.175 62.593 61.300 0.195 0.000 1.357 139 I CB -0.302 37.706 38.000 0.014 0.000 1.051 139 I HN 0.095 nan 8.210 nan 0.000 0.409 140 S N 0.325 116.106 115.700 0.134 0.000 2.368 140 S HA -0.186 4.284 4.470 0.000 0.000 0.225 140 S C 2.154 176.709 174.600 -0.075 0.000 1.030 140 S CA 2.049 60.289 58.200 0.066 0.000 0.999 140 S CB -0.529 62.817 63.200 0.243 0.000 0.844 140 S HN 0.661 nan 8.310 nan 0.000 0.459 141 T N 0.867 115.306 114.554 -0.190 0.000 2.821 141 T HA 0.067 4.417 4.350 0.000 0.000 0.267 141 T C 1.917 176.374 174.700 -0.405 0.000 1.046 141 T CA 1.110 62.869 62.100 -0.568 0.000 1.139 141 T CB -0.542 68.236 68.868 -0.149 0.000 0.871 141 T HN 0.312 nan 8.240 nan 0.000 0.454 142 A N 1.958 124.674 122.820 -0.174 0.000 1.933 142 A HA 0.050 4.370 4.320 0.000 0.000 0.218 142 A C 2.480 179.932 177.584 -0.220 0.000 1.175 142 A CA 1.781 53.696 52.037 -0.203 0.000 0.628 142 A CB -0.679 18.267 19.000 -0.091 0.000 0.814 142 A HN 0.447 nan 8.150 nan 0.000 0.444 143 M N -0.601 118.942 119.600 -0.094 0.000 2.200 143 M HA -0.024 4.456 4.480 0.000 0.000 0.265 143 M C 2.295 178.587 176.300 -0.013 0.000 1.066 143 M CA 1.236 56.513 55.300 -0.038 0.000 1.127 143 M CB -1.909 30.665 32.600 -0.042 0.000 1.379 143 M HN 0.452 nan 8.290 nan 0.000 0.420 144 G N 0.147 108.898 108.800 -0.082 0.000 2.421 144 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 144 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 144 G C 1.667 176.441 174.900 -0.209 0.000 1.171 144 G CA 0.930 45.945 45.100 -0.142 0.000 0.775 144 G HN 0.434 nan 8.290 nan 0.000 0.543 145 M N -0.026 119.079 119.600 -0.824 0.000 2.086 145 M HA -0.014 4.466 4.480 0.000 0.000 0.261 145 M C 2.342 178.467 176.300 -0.290 0.000 1.067 145 M CA 1.427 56.084 55.300 -1.070 0.000 1.116 145 M CB -0.195 31.628 32.600 -1.295 0.000 1.348 145 M HN 0.151 nan 8.290 nan 0.000 0.407 146 I N 0.851 121.318 120.570 -0.172 0.000 2.361 146 I HA -0.221 3.949 4.170 0.000 0.000 0.251 146 I C 2.471 178.623 176.117 0.059 0.000 1.133 146 I CA 2.009 63.312 61.300 0.006 0.000 1.413 146 I CB -0.841 37.105 38.000 -0.090 0.000 1.073 146 I HN 0.538 nan 8.210 nan 0.000 0.424 147 S N 0.211 115.954 115.700 0.073 0.000 2.474 147 S HA -0.106 4.364 4.470 0.000 0.000 0.235 147 S C 2.012 176.763 174.600 0.251 0.000 0.997 147 S CA 0.528 58.822 58.200 0.157 0.000 0.949 147 S CB -0.743 62.597 63.200 0.233 0.000 0.766 147 S HN 0.504 nan 8.310 nan 0.000 0.517 148 L N 0.808 122.161 121.223 0.217 0.000 2.191 148 L HA 0.023 4.363 4.340 0.000 0.000 0.212 148 L C 2.398 179.385 176.870 0.194 0.000 1.103 148 L CA 1.185 56.126 54.840 0.169 0.000 0.769 148 L CB -0.562 41.568 42.059 0.119 0.000 0.908 148 L HN 0.596 nan 8.230 nan 0.000 0.438 149 G N -1.056 107.791 108.800 0.078 0.000 3.453 149 G HA2 0.349 4.309 3.960 0.000 0.000 0.263 149 G HA3 0.349 4.309 3.960 0.000 0.000 0.263 149 G C 0.277 175.053 174.900 -0.207 0.000 1.060 149 G CA -0.358 44.573 45.100 -0.283 0.000 0.793 149 G HN 0.034 nan 8.290 nan 0.000 0.532 150 L N 0.442 121.645 121.223 -0.033 0.000 2.331 150 L HA 0.625 4.965 4.340 0.000 0.000 0.275 150 L C -0.190 176.703 176.870 0.039 0.000 1.022 150 L CA -0.815 54.026 54.840 0.000 0.000 0.812 150 L CB 2.003 44.091 42.059 0.047 0.000 1.257 150 L HN -0.029 nan 8.230 nan 0.000 0.435 151 K N 0.698 121.092 120.400 -0.010 0.000 2.482 151 K HA 0.762 5.082 4.320 0.000 0.000 0.257 151 K C 0.010 176.597 176.600 -0.023 0.000 0.969 151 K CA -0.489 55.762 56.287 -0.060 0.000 0.842 151 K CB 2.202 34.652 32.500 -0.083 0.000 1.359 151 K HN 0.732 nan 8.250 nan 0.000 0.441 152 G N 1.315 110.085 108.800 -0.050 0.000 2.547 152 G HA2 -0.300 3.660 3.960 0.000 0.000 0.271 152 G HA3 -0.300 3.660 3.960 0.000 0.000 0.271 152 G C 0.620 175.536 174.900 0.026 0.000 1.209 152 G CA 0.239 45.328 45.100 -0.019 0.000 0.959 152 G HN 0.629 nan 8.290 nan 0.000 0.563 153 E N 0.120 120.332 120.200 0.020 0.000 2.150 153 E HA -0.053 4.297 4.350 0.000 0.000 0.193 153 E C 2.908 179.530 176.600 0.035 0.000 0.985 153 E CA 1.718 58.136 56.400 0.030 0.000 0.814 153 E CB -0.749 28.961 29.700 0.017 0.000 0.752 153 E HN 0.552 nan 8.360 nan 0.000 0.466 154 T N 0.381 114.948 114.554 0.021 0.000 2.720 154 T HA -0.191 4.159 4.350 0.000 0.000 0.268 154 T C 1.704 176.420 174.700 0.026 0.000 1.037 154 T CA 1.493 63.593 62.100 0.000 0.000 1.144 154 T CB -0.357 68.492 68.868 -0.032 0.000 0.864 154 T HN 0.335 nan 8.240 nan 0.000 0.444 155 H N 1.108 120.153 119.070 -0.042 0.000 2.357 155 H HA -0.031 4.525 4.556 0.000 0.000 0.301 155 H C 2.073 177.400 175.328 -0.002 0.000 1.082 155 H CA 1.300 57.328 56.048 -0.035 0.000 1.342 155 H CB 0.100 29.806 29.762 -0.093 0.000 1.389 155 H HN 0.210 nan 8.280 nan 0.000 0.511 156 E N 1.076 121.364 120.200 0.147 0.000 2.077 156 E HA -0.153 4.197 4.350 0.000 0.000 0.193 156 E C 2.398 179.037 176.600 0.065 0.000 0.989 156 E CA 0.760 57.230 56.400 0.117 0.000 0.800 156 E CB -0.306 29.453 29.700 0.099 0.000 0.746 156 E HN 0.660 nan 8.360 nan 0.000 0.452 157 Q N 0.282 120.103 119.800 0.035 0.000 2.045 157 Q HA -0.141 4.199 4.340 0.000 0.000 0.206 157 Q C 2.384 178.377 176.000 -0.012 0.000 0.991 157 Q CA 1.696 57.508 55.803 0.015 0.000 0.851 157 Q CB -0.320 28.427 28.738 0.016 0.000 0.911 157 Q HN 0.124 nan 8.270 nan 0.000 0.418 158 V N 0.724 120.625 119.914 -0.022 0.000 2.255 158 V HA -0.300 3.821 4.120 0.000 0.000 0.247 158 V C 2.082 178.131 176.094 -0.075 0.000 1.051 158 V CA 2.053 64.319 62.300 -0.056 0.000 1.018 158 V CB -0.780 31.025 31.823 -0.030 0.000 0.641 158 V HN 0.476 nan 8.190 nan 0.000 0.445 159 H N -1.127 117.867 119.070 -0.126 0.000 2.457 159 H HA -0.114 4.443 4.556 0.000 0.000 0.294 159 H C 2.576 177.872 175.328 -0.053 0.000 1.064 159 H CA 1.421 57.476 56.048 0.011 0.000 1.330 159 H CB 0.224 30.039 29.762 0.088 0.000 1.395 159 H HN 0.453 nan 8.280 nan 0.000 0.541 160 S N 0.477 116.201 115.700 0.040 0.000 2.329 160 S HA -0.069 4.401 4.470 0.000 0.000 0.215 160 S C 2.203 176.695 174.600 -0.180 0.000 1.031 160 S CA 0.551 58.748 58.200 -0.005 0.000 0.985 160 S CB -0.200 63.013 63.200 0.022 0.000 0.917 160 S HN 0.260 nan 8.310 nan 0.000 0.441 161 I N 1.744 122.185 120.570 -0.215 0.000 2.361 161 I HA -0.104 4.066 4.170 0.000 0.000 0.251 161 I C 1.735 177.514 176.117 -0.563 0.000 1.133 161 I CA 0.714 61.829 61.300 -0.309 0.000 1.413 161 I CB -0.174 37.752 38.000 -0.124 0.000 1.073 161 I HN 0.334 nan 8.210 nan 0.000 0.424 162 L N -0.065 120.722 121.223 -0.726 0.000 2.554 162 L HA -0.048 4.292 4.340 0.000 0.000 0.226 162 L C 0.713 177.058 176.870 -0.875 0.000 1.137 162 L CA 1.138 55.262 54.840 -1.192 0.000 0.863 162 L CB -1.189 39.806 42.059 -1.774 0.000 0.985 162 L HN 0.439 nan 8.230 nan 0.000 0.451 163 H N -3.100 115.743 119.070 -0.377 0.000 3.109 163 H HA -0.196 4.360 4.556 0.000 0.000 0.245 163 H C 1.329 176.660 175.328 0.004 0.000 1.187 163 H CA 0.600 56.577 56.048 -0.118 0.000 1.136 163 H CB -2.006 27.744 29.762 -0.020 0.000 1.243 163 H HN 0.187 nan 8.280 nan 0.000 0.328 164 F N 0.865 120.824 119.950 0.015 0.000 2.259 164 F HA -0.027 4.500 4.527 0.000 0.000 0.298 164 F C 2.405 178.302 175.800 0.161 0.000 1.088 164 F CA 1.161 59.149 58.000 -0.020 0.000 1.358 164 F CB -0.175 38.580 39.000 -0.409 0.000 1.040 164 F HN 0.079 nan 8.300 nan 0.000 0.505 165 K N 0.317 120.924 120.400 0.346 0.000 2.057 165 K HA -0.183 4.137 4.320 0.000 0.000 0.207 165 K C 1.548 178.305 176.600 0.261 0.000 1.049 165 K CA 1.889 58.356 56.287 0.300 0.000 0.931 165 K CB -0.372 32.265 32.500 0.227 0.000 0.714 165 K HN 0.188 nan 8.250 nan 0.000 0.440 166 D N 0.056 120.611 120.400 0.259 0.000 2.144 166 D HA -0.163 4.477 4.640 0.000 0.000 0.199 166 D C 1.507 177.965 176.300 0.265 0.000 0.984 166 D CA 0.872 54.997 54.000 0.209 0.000 0.834 166 D CB -0.114 40.791 40.800 0.175 0.000 0.955 166 D HN 0.123 nan 8.370 nan 0.000 0.465 167 F N 0.922 121.010 119.950 0.231 0.000 2.113 167 F HA -0.179 4.348 4.527 0.000 0.000 0.297 167 F C 2.016 177.978 175.800 0.270 0.000 1.103 167 F CA 0.979 59.129 58.000 0.250 0.000 1.248 167 F CB -0.231 38.846 39.000 0.128 0.000 0.999 167 F HN -0.187 nan 8.300 nan 0.000 0.475 168 V N 0.730 120.822 119.914 0.297 0.000 2.392 168 V HA -0.333 3.787 4.120 0.000 0.000 0.249 168 V C 1.843 178.012 176.094 0.125 0.000 1.059 168 V CA 2.294 64.723 62.300 0.215 0.000 1.051 168 V CB -1.034 30.947 31.823 0.263 0.000 0.658 168 V HN 0.354 nan 8.190 nan 0.000 0.455 169 N N 0.025 118.793 118.700 0.112 0.000 2.396 169 N HA 0.000 4.740 4.740 0.000 0.000 0.180 169 N C 1.826 177.338 175.510 0.004 0.000 1.028 169 N CA 1.032 54.115 53.050 0.055 0.000 0.893 169 N CB -0.338 38.184 38.487 0.058 0.000 0.967 169 N HN 0.458 nan 8.380 nan 0.000 0.440 170 A N -0.604 122.234 122.820 0.029 0.000 1.917 170 A HA -0.074 4.247 4.320 0.000 0.000 0.219 170 A C 1.306 178.806 177.584 -0.139 0.000 1.182 170 A CA 1.455 53.507 52.037 0.025 0.000 0.633 170 A CB -0.338 18.830 19.000 0.279 0.000 0.819 170 A HN 0.278 nan 8.150 nan 0.000 0.448 171 S N -3.012 112.479 115.700 -0.348 0.000 2.595 171 S HA 0.433 4.903 4.470 0.000 0.000 0.281 171 S C 1.035 175.406 174.600 -0.382 0.000 1.117 171 S CA 0.262 58.114 58.200 -0.580 0.000 0.873 171 S CB 1.661 64.064 63.200 -1.328 0.000 1.108 171 S HN 0.770 nan 8.310 nan 0.000 0.477 172 S N 2.426 117.965 115.700 -0.268 0.000 2.402 172 S HA -0.107 4.364 4.470 0.000 0.000 0.229 172 S C 1.269 175.802 174.600 -0.112 0.000 1.021 172 S CA 1.145 59.262 58.200 -0.139 0.000 0.974 172 S CB -0.638 62.502 63.200 -0.099 0.000 0.800 172 S HN 0.818 nan 8.310 nan 0.000 0.484 173 K N 0.175 120.463 120.400 -0.187 0.000 2.504 173 K HA 0.165 4.485 4.320 0.000 0.000 0.199 173 K C -0.538 176.144 176.600 0.136 0.000 1.028 173 K CA -0.273 55.983 56.287 -0.052 0.000 1.164 173 K CB -0.337 32.130 32.500 -0.055 0.000 0.877 173 K HN 0.527 nan 8.250 nan 0.000 0.508 174 Y N 0.933 121.206 120.300 -0.044 0.000 2.341 174 Y HA 0.338 4.888 4.550 0.000 0.000 0.337 174 Y C -0.007 175.909 175.900 0.026 0.000 1.014 174 Y CA -1.324 56.753 58.100 -0.038 0.000 1.111 174 Y CB 1.826 40.140 38.460 -0.243 0.000 1.194 174 Y HN 0.099 nan 8.280 nan 0.000 0.462 175 E N 1.282 121.625 120.200 0.240 0.000 2.433 175 E HA 0.382 4.732 4.350 0.000 0.000 0.273 175 E C 0.368 177.063 176.600 0.158 0.000 0.950 175 E CA -0.550 55.952 56.400 0.170 0.000 0.796 175 E CB 1.563 31.337 29.700 0.123 0.000 1.330 175 E HN 0.603 nan 8.360 nan 0.000 0.455 176 I N 0.380 121.037 120.570 0.144 0.000 2.248 176 I HA -0.311 3.859 4.170 0.000 0.000 0.248 176 I C 1.456 177.587 176.117 0.023 0.000 1.107 176 I CA 1.517 62.887 61.300 0.118 0.000 1.373 176 I CB -0.323 37.789 38.000 0.187 0.000 1.055 176 I HN 0.546 nan 8.210 nan 0.000 0.418 177 T N -0.021 114.582 114.554 0.082 0.000 2.833 177 T HA -0.143 4.207 4.350 0.000 0.000 0.269 177 T C 1.845 176.559 174.700 0.023 0.000 1.054 177 T CA 1.835 63.981 62.100 0.077 0.000 1.135 177 T CB -0.343 68.573 68.868 0.081 0.000 0.869 177 T HN 0.428 nan 8.240 nan 0.000 0.466 178 T N 2.206 116.776 114.554 0.028 0.000 2.788 178 T HA 0.034 4.384 4.350 0.000 0.000 0.268 178 T C 1.954 176.549 174.700 -0.174 0.000 1.044 178 T CA 0.796 62.897 62.100 0.002 0.000 1.139 178 T CB -0.357 68.575 68.868 0.107 0.000 0.867 178 T HN 0.350 nan 8.240 nan 0.000 0.454 179 I N 0.766 121.156 120.570 -0.299 0.000 2.127 179 I HA -0.240 3.930 4.170 0.000 0.000 0.241 179 I C 2.700 178.557 176.117 -0.433 0.000 1.075 179 I CA 1.450 62.393 61.300 -0.595 0.000 1.334 179 I CB -0.472 37.082 38.000 -0.743 0.000 1.040 179 I HN 0.327 nan 8.210 nan 0.000 0.405 180 H N 0.784 119.769 119.070 -0.141 0.000 2.353 180 H HA -0.103 4.453 4.556 0.000 0.000 0.300 180 H C 2.055 177.365 175.328 -0.031 0.000 1.090 180 H CA 1.224 57.190 56.048 -0.137 0.000 1.327 180 H CB -0.586 28.907 29.762 -0.449 0.000 1.383 180 H HN 0.399 nan 8.280 nan 0.000 0.508 181 N N 0.866 119.629 118.700 0.105 0.000 2.120 181 N HA -0.098 4.642 4.740 0.000 0.000 0.188 181 N C 2.290 177.802 175.510 0.004 0.000 1.024 181 N CA 0.551 53.680 53.050 0.133 0.000 0.852 181 N CB -0.373 38.173 38.487 0.099 0.000 1.003 181 N HN 0.295 nan 8.380 nan 0.000 0.424 182 L N -0.407 120.732 121.223 -0.140 0.000 2.046 182 L HA -0.113 4.227 4.340 0.000 0.000 0.208 182 L C 2.034 178.786 176.870 -0.196 0.000 1.077 182 L CA 0.904 55.601 54.840 -0.238 0.000 0.747 182 L CB -0.407 41.366 42.059 -0.478 0.000 0.896 182 L HN 0.015 nan 8.230 nan 0.000 0.432 183 F N 0.032 119.883 119.950 -0.166 0.000 2.234 183 F HA -0.163 4.364 4.527 0.000 0.000 0.299 183 F C 2.764 178.514 175.800 -0.083 0.000 1.087 183 F CA 1.194 59.116 58.000 -0.130 0.000 1.340 183 F CB -0.507 38.373 39.000 -0.200 0.000 1.031 183 F HN -0.011 nan 8.300 nan 0.000 0.500 184 R N 0.465 121.007 120.500 0.071 0.000 2.073 184 R HA -0.191 4.149 4.340 0.000 0.000 0.234 184 R C 2.158 178.637 176.300 0.299 0.000 1.134 184 R CA 1.658 57.826 56.100 0.114 0.000 0.952 184 R CB -0.138 30.147 30.300 -0.025 0.000 0.850 184 R HN 0.035 nan 8.270 nan 0.000 0.433 185 K N 0.457 120.960 120.400 0.171 0.000 2.026 185 K HA -0.143 4.177 4.320 0.000 0.000 0.208 185 K C 1.956 178.669 176.600 0.188 0.000 1.048 185 K CA 1.292 57.683 56.287 0.172 0.000 0.929 185 K CB -0.458 32.087 32.500 0.076 0.000 0.713 185 K HN 0.091 nan 8.250 nan 0.000 0.439 186 L N 0.787 122.088 121.223 0.130 0.000 2.012 186 L HA -0.209 4.131 4.340 0.000 0.000 0.210 186 L C 1.822 178.793 176.870 0.168 0.000 1.073 186 L CA 1.994 56.899 54.840 0.108 0.000 0.748 186 L CB -0.944 41.164 42.059 0.081 0.000 0.891 186 L HN 0.224 nan 8.230 nan 0.000 0.431 187 T N -1.767 112.969 114.554 0.304 0.000 2.720 187 T HA -0.270 4.080 4.350 0.000 0.000 0.268 187 T C 1.756 176.593 174.700 0.228 0.000 1.037 187 T CA 1.745 64.085 62.100 0.399 0.000 1.144 187 T CB -0.494 68.703 68.868 0.549 0.000 0.864 187 T HN 0.604 nan 8.240 nan 0.000 0.444 188 H N 1.361 120.474 119.070 0.071 0.000 2.293 188 H HA 0.025 4.581 4.556 0.000 0.000 0.300 188 H C 2.512 177.834 175.328 -0.010 0.000 1.082 188 H CA 1.971 57.928 56.048 -0.152 0.000 1.308 188 H CB -0.177 29.533 29.762 -0.087 0.000 1.375 188 H HN 0.169 nan 8.280 nan 0.000 0.495 189 R N -0.063 120.447 120.500 0.016 0.000 2.103 189 R HA -0.129 4.211 4.340 0.000 0.000 0.242 189 R C 2.257 178.573 176.300 0.027 0.000 1.142 189 R CA 1.963 58.098 56.100 0.058 0.000 0.960 189 R CB -0.253 30.098 30.300 0.085 0.000 0.858 189 R HN 0.417 nan 8.270 nan 0.000 0.439 190 L N -0.988 120.151 121.223 -0.140 0.000 2.068 190 L HA -0.052 4.288 4.340 0.000 0.000 0.204 190 L C 1.795 178.416 176.870 -0.415 0.000 1.076 190 L CA 1.078 55.701 54.840 -0.362 0.000 0.753 190 L CB -0.234 41.367 42.059 -0.764 0.000 0.910 190 L HN 0.163 nan 8.230 nan 0.000 0.439 191 F N -0.936 119.040 119.950 0.042 0.000 2.717 191 F HA 0.168 4.695 4.527 0.000 0.000 0.295 191 F C 1.722 177.464 175.800 -0.097 0.000 1.117 191 F CA 0.016 58.026 58.000 0.018 0.000 1.361 191 F CB 0.053 39.078 39.000 0.042 0.000 1.112 191 F HN -0.187 nan 8.300 nan 0.000 0.594 192 R N 0.137 120.565 120.500 -0.121 0.000 2.633 192 R HA 0.376 4.717 4.340 0.000 0.000 0.348 192 R C -0.267 175.797 176.300 -0.393 0.000 1.100 192 R CA -0.018 55.905 56.100 -0.295 0.000 1.068 192 R CB 0.408 30.422 30.300 -0.478 0.000 1.351 192 R HN 0.060 nan 8.270 nan 0.000 0.575 193 R N -0.250 120.098 120.500 -0.254 0.000 2.680 193 R HA 0.240 4.580 4.340 0.000 0.000 0.269 193 R C -1.466 174.673 176.300 -0.270 0.000 1.026 193 R CA -0.779 55.139 56.100 -0.303 0.000 0.889 193 R CB 1.539 31.633 30.300 -0.344 0.000 1.241 193 R HN -0.076 nan 8.270 nan 0.000 0.463 194 N N 2.452 120.902 118.700 -0.418 0.000 2.476 194 N HA 0.206 4.946 4.740 0.000 0.000 0.257 194 N C -0.699 174.520 175.510 -0.485 0.000 0.970 194 N CA -0.119 52.718 53.050 -0.355 0.000 0.938 194 N CB 0.758 39.100 38.487 -0.242 0.000 1.144 194 N HN 0.463 nan 8.380 nan 0.000 0.500 195 F N 1.175 120.903 119.950 -0.370 0.000 2.695 195 F HA 0.353 4.880 4.527 0.000 0.000 0.303 195 F C 1.833 177.557 175.800 -0.126 0.000 1.091 195 F CA 0.166 58.051 58.000 -0.192 0.000 1.300 195 F CB 0.711 39.687 39.000 -0.041 0.000 1.071 195 F HN 0.707 nan 8.300 nan 0.000 0.578 196 G N -0.531 108.214 108.800 -0.090 0.000 2.273 196 G HA2 -0.165 3.795 3.960 0.000 0.000 0.162 196 G HA3 -0.165 3.795 3.960 0.000 0.000 0.162 196 G C -0.232 174.697 174.900 0.048 0.000 1.006 196 G CA -0.193 44.920 45.100 0.021 0.000 0.704 196 G HN 0.326 nan 8.290 nan 0.000 0.487 197 Y N -0.295 120.033 120.300 0.046 0.000 2.602 197 Y HA 0.836 5.386 4.550 0.000 0.000 0.342 197 Y C -0.014 175.870 175.900 -0.028 0.000 1.029 197 Y CA -1.206 56.855 58.100 -0.066 0.000 1.080 197 Y CB 0.931 39.361 38.460 -0.049 0.000 1.284 197 Y HN -0.028 nan 8.280 nan 0.000 0.485 198 T N 3.884 118.463 114.554 0.041 0.000 2.738 198 T HA 0.401 4.751 4.350 0.000 0.000 0.298 198 T C -0.888 173.999 174.700 0.312 0.000 0.962 198 T CA -0.387 61.772 62.100 0.100 0.000 0.972 198 T CB -0.037 68.879 68.868 0.081 0.000 0.928 198 T HN 0.630 nan 8.240 nan 0.000 0.474 199 L N 4.172 125.651 121.223 0.427 0.000 2.454 199 L HA 0.536 4.876 4.340 0.000 0.000 0.258 199 L C -0.644 176.544 176.870 0.531 0.000 1.025 199 L CA -0.730 54.486 54.840 0.626 0.000 0.901 199 L CB 0.822 43.311 42.059 0.717 0.000 1.210 199 L HN 0.374 nan 8.230 nan 0.000 0.457 200 R N 1.769 122.558 120.500 0.483 0.000 2.407 200 R HA 0.704 5.044 4.340 0.000 0.000 0.303 200 R C -0.798 175.684 176.300 0.303 0.000 0.981 200 R CA -0.107 56.188 56.100 0.326 0.000 0.905 200 R CB 1.930 32.347 30.300 0.194 0.000 1.099 200 R HN 0.506 nan 8.270 nan 0.000 0.459 201 S N 1.283 117.057 115.700 0.123 0.000 2.565 201 S HA 0.704 5.174 4.470 0.000 0.000 0.269 201 S C -1.799 172.737 174.600 -0.107 0.000 1.153 201 S CA -0.642 57.537 58.200 -0.036 0.000 0.835 201 S CB 1.296 64.287 63.200 -0.348 0.000 1.122 201 S HN 0.182 nan 8.310 nan 0.000 0.462 202 V N 3.522 123.400 119.914 -0.061 0.000 2.760 202 V HA 0.678 4.798 4.120 0.000 0.000 0.309 202 V C -0.898 175.192 176.094 -0.008 0.000 1.077 202 V CA -0.749 61.539 62.300 -0.019 0.000 0.910 202 V CB 2.076 33.929 31.823 0.051 0.000 1.008 202 V HN 0.864 nan 8.190 nan 0.000 0.424 203 N N 2.721 121.415 118.700 -0.010 0.000 2.716 203 N HA 0.326 5.066 4.740 0.000 0.000 0.245 203 N C -1.457 174.050 175.510 -0.006 0.000 1.495 203 N CA -0.207 52.845 53.050 0.002 0.000 0.759 203 N CB 0.791 39.256 38.487 -0.035 0.000 1.261 203 N HN 0.652 nan 8.380 nan 0.000 0.515 204 D N 0.093 120.516 120.400 0.038 0.000 2.450 204 D HA 0.458 5.098 4.640 0.000 0.000 0.238 204 D C -0.153 176.149 176.300 0.003 0.000 1.020 204 D CA -0.408 53.582 54.000 -0.016 0.000 1.010 204 D CB 1.675 42.445 40.800 -0.050 0.000 1.342 204 D HN 0.081 nan 8.370 nan 0.000 0.530 205 L N 0.683 121.852 121.223 -0.089 0.000 2.331 205 L HA 0.412 4.752 4.340 0.000 0.000 0.275 205 L C -0.852 175.945 176.870 -0.121 0.000 1.022 205 L CA -0.521 54.311 54.840 -0.014 0.000 0.812 205 L CB 0.528 42.595 42.059 0.014 0.000 1.257 205 L HN 0.379 nan 8.230 nan 0.000 0.435 206 Y N 2.940 123.334 120.300 0.158 0.000 2.326 206 Y HA 0.514 5.064 4.550 0.000 0.000 0.329 206 Y C -0.065 175.982 175.900 0.245 0.000 0.973 206 Y CA -0.326 57.906 58.100 0.219 0.000 1.162 206 Y CB 1.785 40.477 38.460 0.386 0.000 1.147 206 Y HN 0.335 nan 8.280 nan 0.000 0.456 207 I N 3.379 124.072 120.570 0.205 0.000 2.389 207 I HA 0.232 4.403 4.170 0.000 0.000 0.288 207 I C -0.407 175.802 176.117 0.153 0.000 0.999 207 I CA -1.250 60.156 61.300 0.177 0.000 1.129 207 I CB 1.562 39.623 38.000 0.101 0.000 1.288 207 I HN 0.450 nan 8.210 nan 0.000 0.444 208 Q N 5.957 125.910 119.800 0.254 0.000 2.304 208 Q HA -0.114 4.226 4.340 0.000 0.000 0.315 208 Q C 1.301 177.436 176.000 0.224 0.000 1.075 208 Q CA 0.680 56.625 55.803 0.237 0.000 0.988 208 Q CB 0.759 29.765 28.738 0.447 0.000 1.146 208 Q HN 0.664 nan 8.270 nan 0.000 0.383 209 K N 2.466 122.880 120.400 0.023 0.000 2.218 209 K HA -0.299 4.021 4.320 0.000 0.000 0.205 209 K C 1.004 177.599 176.600 -0.009 0.000 1.046 209 K CA 1.841 58.122 56.287 -0.010 0.000 0.933 209 K CB -0.021 32.427 32.500 -0.087 0.000 0.728 209 K HN 0.532 nan 8.250 nan 0.000 0.454 210 Q N 0.236 120.002 119.800 -0.056 0.000 2.437 210 Q HA 0.027 4.367 4.340 0.000 0.000 0.210 210 Q C -0.353 175.377 176.000 -0.450 0.000 0.972 210 Q CA 0.889 56.515 55.803 -0.295 0.000 0.903 210 Q CB 0.001 28.458 28.738 -0.468 0.000 0.967 210 Q HN 0.355 nan 8.270 nan 0.000 0.486 211 F N 1.760 121.705 119.950 -0.007 0.000 2.307 211 F HA 0.331 4.858 4.527 0.000 0.000 0.369 211 F C -1.996 173.799 175.800 -0.007 0.000 1.076 211 F CA -3.371 54.626 58.000 -0.006 0.000 1.149 211 F CB 0.584 39.585 39.000 0.002 0.000 1.410 211 F HN -0.134 nan 8.300 nan 0.000 0.481 212 P HA 0.034 nan 4.420 nan 0.000 0.265 212 P C -0.106 177.245 177.300 0.084 0.000 1.193 212 P CA 0.266 63.405 63.100 0.066 0.000 0.765 212 P CB 1.227 32.941 31.700 0.025 0.000 0.823 213 I N 3.398 124.017 120.570 0.081 0.000 2.371 213 I HA 0.134 4.304 4.170 0.000 0.000 0.290 213 I C 1.107 177.280 176.117 0.094 0.000 1.028 213 I CA -0.786 60.576 61.300 0.103 0.000 1.345 213 I CB 0.295 38.370 38.000 0.125 0.000 1.407 213 I HN 0.149 nan 8.210 nan 0.000 0.501 214 L N 5.952 127.234 121.223 0.097 0.000 2.490 214 L HA -0.067 4.273 4.340 0.000 0.000 0.274 214 L C 1.372 178.308 176.870 0.109 0.000 1.201 214 L CA -0.108 54.782 54.840 0.083 0.000 0.869 214 L CB 0.467 42.562 42.059 0.060 0.000 1.123 214 L HN 0.647 nan 8.230 nan 0.000 0.484 215 L N 3.007 124.268 121.223 0.065 0.000 2.013 215 L HA -0.266 4.074 4.340 0.000 0.000 0.212 215 L C 1.856 178.759 176.870 0.055 0.000 1.073 215 L CA 2.329 57.198 54.840 0.047 0.000 0.753 215 L CB -0.498 41.577 42.059 0.027 0.000 0.890 215 L HN 0.775 nan 8.230 nan 0.000 0.432 216 D N -1.794 118.647 120.400 0.068 0.000 2.149 216 D HA -0.289 4.351 4.640 0.000 0.000 0.198 216 D C 2.020 178.387 176.300 0.111 0.000 0.990 216 D CA 1.482 55.525 54.000 0.071 0.000 0.839 216 D CB -0.224 40.615 40.800 0.065 0.000 0.948 216 D HN 0.461 nan 8.370 nan 0.000 0.460 217 F N 0.638 120.575 119.950 -0.020 0.000 2.128 217 F HA -0.083 4.444 4.527 0.000 0.000 0.295 217 F C 2.207 177.993 175.800 -0.023 0.000 1.100 217 F CA 0.991 58.974 58.000 -0.028 0.000 1.260 217 F CB -0.017 38.961 39.000 -0.037 0.000 1.009 217 F HN -0.227 nan 8.300 nan 0.000 0.476 218 K N 0.283 120.671 120.400 -0.019 0.000 2.074 218 K HA -0.221 4.099 4.320 0.000 0.000 0.209 218 K C 2.006 178.516 176.600 -0.149 0.000 1.048 218 K CA 2.408 58.623 56.287 -0.120 0.000 0.926 218 K CB -0.710 31.780 32.500 -0.016 0.000 0.713 218 K HN 0.472 nan 8.250 nan 0.000 0.444 219 T N -2.403 112.101 114.554 -0.084 0.000 2.978 219 T HA 0.042 4.393 4.350 0.000 0.000 0.262 219 T C 1.782 176.436 174.700 -0.077 0.000 1.063 219 T CA 0.702 62.758 62.100 -0.073 0.000 1.140 219 T CB -0.093 68.754 68.868 -0.036 0.000 0.886 219 T HN 0.002 nan 8.240 nan 0.000 0.470 220 K N 1.115 121.479 120.400 -0.060 0.000 2.057 220 K HA 0.189 4.509 4.320 0.000 0.000 0.206 220 K C 2.288 178.897 176.600 0.014 0.000 1.050 220 K CA 0.738 57.046 56.287 0.036 0.000 0.935 220 K CB -1.020 31.500 32.500 0.034 0.000 0.715 220 K HN 0.211 nan 8.250 nan 0.000 0.439 221 V N 1.106 120.887 119.914 -0.221 0.000 2.287 221 V HA -0.290 3.830 4.120 0.000 0.000 0.248 221 V C 2.462 178.517 176.094 -0.064 0.000 1.053 221 V CA 2.111 64.280 62.300 -0.219 0.000 1.027 221 V CB -0.415 31.067 31.823 -0.568 0.000 0.646 221 V HN 0.339 nan 8.190 nan 0.000 0.447 222 R N -0.085 120.338 120.500 -0.128 0.000 2.073 222 R HA -0.220 4.120 4.340 0.000 0.000 0.234 222 R C 2.397 178.568 176.300 -0.215 0.000 1.134 222 R CA 2.154 58.183 56.100 -0.119 0.000 0.952 222 R CB -0.311 29.924 30.300 -0.108 0.000 0.850 222 R HN 0.688 nan 8.270 nan 0.000 0.433 223 E N -0.683 119.372 120.200 -0.241 0.000 2.047 223 E HA -0.199 4.151 4.350 0.000 0.000 0.191 223 E C 1.329 177.518 176.600 -0.684 0.000 0.987 223 E CA 1.216 57.344 56.400 -0.454 0.000 0.799 223 E CB -0.051 29.380 29.700 -0.447 0.000 0.752 223 E HN 0.495 nan 8.360 nan 0.000 0.449 224 Y N -1.931 118.181 120.300 -0.314 0.000 2.510 224 Y HA 0.018 4.568 4.550 0.000 0.000 0.273 224 Y C 0.807 176.338 175.900 -0.616 0.000 1.119 224 Y CA 0.513 58.360 58.100 -0.422 0.000 1.286 224 Y CB 0.478 38.736 38.460 -0.338 0.000 1.061 224 Y HN 0.114 nan 8.280 nan 0.000 0.542 225 Y N -3.137 117.120 120.300 -0.072 0.000 2.527 225 Y HA 0.221 4.771 4.550 0.000 0.000 0.247 225 Y C -0.143 175.855 175.900 0.165 0.000 1.138 225 Y CA -1.136 57.000 58.100 0.060 0.000 1.228 225 Y CB 0.002 38.469 38.460 0.011 0.000 1.252 225 Y HN -0.071 nan 8.280 nan 0.000 0.531 226 F N -0.477 119.541 119.950 0.113 0.000 3.100 226 F HA -0.273 4.254 4.527 0.000 0.000 0.283 226 F C 0.674 176.511 175.800 0.062 0.000 0.900 226 F CA 0.208 58.255 58.000 0.077 0.000 1.010 226 F CB -1.640 37.425 39.000 0.109 0.000 1.029 226 F HN 0.084 nan 8.300 nan 0.000 0.637 227 A N -1.099 121.813 122.820 0.153 0.000 2.389 227 A HA 0.923 5.243 4.320 0.000 0.000 0.293 227 A C -0.183 177.386 177.584 -0.025 0.000 1.186 227 A CA -0.628 51.448 52.037 0.065 0.000 0.828 227 A CB 1.704 20.728 19.000 0.041 0.000 1.369 227 A HN 0.051 nan 8.150 nan 0.000 0.446 228 E N -0.573 119.583 120.200 -0.073 0.000 2.317 228 E HA 0.572 4.922 4.350 0.000 0.000 0.270 228 E C -1.113 175.372 176.600 -0.192 0.000 0.885 228 E CA -0.636 55.689 56.400 -0.127 0.000 0.760 228 E CB 2.145 31.786 29.700 -0.099 0.000 1.227 228 E HN 0.782 nan 8.360 nan 0.000 0.434 229 A N 3.497 126.197 122.820 -0.200 0.000 2.366 229 A HA 0.286 4.606 4.320 0.000 0.000 0.322 229 A C -0.056 177.431 177.584 -0.163 0.000 1.397 229 A CA -0.624 51.319 52.037 -0.158 0.000 0.984 229 A CB 0.218 19.157 19.000 -0.101 0.000 1.149 229 A HN 0.315 nan 8.150 nan 0.000 0.540 230 Q N 1.769 121.385 119.800 -0.306 0.000 2.235 230 Q HA 0.391 4.731 4.340 0.000 0.000 0.250 230 Q C -0.257 175.653 176.000 -0.150 0.000 0.909 230 Q CA -0.203 55.415 55.803 -0.307 0.000 0.910 230 Q CB 1.789 30.124 28.738 -0.672 0.000 1.223 230 Q HN 0.711 nan 8.270 nan 0.000 0.432 231 I N 1.233 121.770 120.570 -0.055 0.000 2.575 231 I HA 0.327 4.497 4.170 0.000 0.000 0.285 231 I C 0.191 176.257 176.117 -0.084 0.000 1.085 231 I CA -0.048 61.228 61.300 -0.041 0.000 1.403 231 I CB 0.889 38.870 38.000 -0.032 0.000 1.409 231 I HN 0.600 nan 8.210 nan 0.000 0.557 232 A N 4.507 127.163 122.820 -0.273 0.000 2.569 232 A HA 0.645 4.966 4.320 0.000 0.000 0.290 232 A C -1.399 175.578 177.584 -1.012 0.000 1.136 232 A CA -0.442 51.074 52.037 -0.868 0.000 0.710 232 A CB 1.868 20.409 19.000 -0.765 0.000 1.303 232 A HN 0.610 nan 8.150 nan 0.000 0.413 233 D N 0.302 119.728 120.400 -1.623 0.000 2.429 233 D HA 0.381 5.021 4.640 0.000 0.000 0.255 233 D C -0.295 175.686 176.300 -0.531 0.000 1.257 233 D CA -0.309 53.227 54.000 -0.772 0.000 0.890 233 D CB -0.056 40.447 40.800 -0.496 0.000 1.267 233 D HN 0.286 nan 8.370 nan 0.000 0.521 234 F N 0.773 120.655 119.950 -0.113 0.000 2.333 234 F HA -0.117 4.410 4.527 0.000 0.000 0.300 234 F C 2.524 178.363 175.800 0.064 0.000 1.083 234 F CA 0.865 58.896 58.000 0.053 0.000 1.395 234 F CB 0.053 39.087 39.000 0.057 0.000 1.056 234 F HN 0.280 nan 8.300 nan 0.000 0.529 235 S N -1.874 113.931 115.700 0.174 0.000 2.593 235 S HA -0.036 4.434 4.470 0.000 0.000 0.217 235 S C 0.300 174.957 174.600 0.095 0.000 0.966 235 S CA -0.082 58.192 58.200 0.124 0.000 0.914 235 S CB -0.281 62.972 63.200 0.089 0.000 0.776 235 S HN 0.209 nan 8.310 nan 0.000 0.523 236 D N 2.363 122.824 120.400 0.101 0.000 2.441 236 D HA 0.344 4.984 4.640 0.000 0.000 0.231 236 D C -1.610 174.783 176.300 0.156 0.000 1.073 236 D CA -2.511 51.552 54.000 0.106 0.000 0.850 236 D CB 1.895 42.745 40.800 0.083 0.000 1.062 236 D HN -0.026 nan 8.370 nan 0.000 0.524 237 P HA -0.158 nan 4.420 nan 0.000 0.219 237 P C 0.996 178.343 177.300 0.078 0.000 1.146 237 P CA 0.749 63.906 63.100 0.094 0.000 0.808 237 P CB 0.302 32.040 31.700 0.064 0.000 0.779 238 A N -0.756 122.115 122.820 0.085 0.000 1.968 238 A HA -0.122 4.198 4.320 0.000 0.000 0.217 238 A C 2.038 179.663 177.584 0.068 0.000 1.169 238 A CA 0.818 52.892 52.037 0.061 0.000 0.638 238 A CB -1.596 17.439 19.000 0.059 0.000 0.812 238 A HN 0.170 nan 8.150 nan 0.000 0.446 239 F N 0.943 120.884 119.950 -0.015 0.000 2.113 239 F HA -0.116 4.411 4.527 0.000 0.000 0.297 239 F C 1.869 177.649 175.800 -0.033 0.000 1.103 239 F CA 1.285 59.266 58.000 -0.032 0.000 1.248 239 F CB -0.094 38.869 39.000 -0.061 0.000 0.999 239 F HN 0.121 nan 8.300 nan 0.000 0.475 240 I N 0.201 120.719 120.570 -0.087 0.000 2.163 240 I HA -0.274 3.896 4.170 0.000 0.000 0.243 240 I C 2.492 178.493 176.117 -0.193 0.000 1.085 240 I CA 1.509 62.709 61.300 -0.166 0.000 1.347 240 I CB -1.819 36.203 38.000 0.037 0.000 1.044 240 I HN 0.167 nan 8.210 nan 0.000 0.408 241 S N 0.824 116.462 115.700 -0.104 0.000 2.356 241 S HA -0.153 4.317 4.470 0.000 0.000 0.223 241 S C 1.928 176.465 174.600 -0.105 0.000 1.032 241 S CA 1.183 59.336 58.200 -0.079 0.000 1.005 241 S CB -0.162 63.017 63.200 -0.034 0.000 0.867 241 S HN 0.444 nan 8.310 nan 0.000 0.449 242 K N 0.675 120.997 120.400 -0.131 0.000 2.057 242 K HA -0.052 4.268 4.320 0.000 0.000 0.207 242 K C 2.336 178.848 176.600 -0.147 0.000 1.049 242 K CA 1.566 57.784 56.287 -0.116 0.000 0.931 242 K CB -0.541 31.896 32.500 -0.106 0.000 0.714 242 K HN 0.298 nan 8.250 nan 0.000 0.440 243 T N 1.640 116.001 114.554 -0.321 0.000 2.674 243 T HA -0.097 4.253 4.350 0.000 0.000 0.265 243 T C 1.619 176.234 174.700 -0.141 0.000 1.039 243 T CA 1.330 63.249 62.100 -0.301 0.000 1.150 243 T CB -0.292 68.176 68.868 -0.667 0.000 0.864 243 T HN 0.180 nan 8.240 nan 0.000 0.427 244 N N 1.584 120.187 118.700 -0.161 0.000 2.149 244 N HA -0.074 4.666 4.740 0.000 0.000 0.188 244 N C 1.816 177.297 175.510 -0.049 0.000 1.019 244 N CA 0.772 53.768 53.050 -0.090 0.000 0.857 244 N CB -0.563 37.877 38.487 -0.078 0.000 0.997 244 N HN 0.335 nan 8.380 nan 0.000 0.426 245 N N 0.171 118.847 118.700 -0.039 0.000 2.142 245 N HA -0.157 4.583 4.740 0.000 0.000 0.186 245 N C 1.583 177.106 175.510 0.021 0.000 1.023 245 N CA 0.839 53.882 53.050 -0.012 0.000 0.852 245 N CB -0.154 38.329 38.487 -0.007 0.000 0.998 245 N HN 0.370 nan 8.380 nan 0.000 0.424 246 H N 0.963 119.996 119.070 -0.061 0.000 2.389 246 H HA 0.131 4.687 4.556 0.000 0.000 0.299 246 H C 2.126 177.438 175.328 -0.026 0.000 1.081 246 H CA 1.186 57.210 56.048 -0.039 0.000 1.345 246 H CB -0.170 29.570 29.762 -0.037 0.000 1.393 246 H HN 0.160 nan 8.280 nan 0.000 0.520 247 I N -0.517 120.026 120.570 -0.045 0.000 2.315 247 I HA -0.260 3.910 4.170 0.000 0.000 0.248 247 I C 2.200 178.258 176.117 -0.099 0.000 1.117 247 I CA 0.764 62.018 61.300 -0.077 0.000 1.404 247 I CB -0.211 37.783 38.000 -0.011 0.000 1.071 247 I HN 0.339 nan 8.210 nan 0.000 0.419 248 M N 0.384 119.936 119.600 -0.079 0.000 2.086 248 M HA -0.213 4.267 4.480 0.000 0.000 0.261 248 M C 2.290 178.530 176.300 -0.100 0.000 1.067 248 M CA 1.910 57.163 55.300 -0.078 0.000 1.116 248 M CB -0.733 31.832 32.600 -0.059 0.000 1.348 248 M HN 0.037 nan 8.290 nan 0.000 0.407 249 K N 0.383 120.711 120.400 -0.119 0.000 2.057 249 K HA -0.009 4.311 4.320 0.000 0.000 0.207 249 K C 1.912 178.418 176.600 -0.156 0.000 1.049 249 K CA 1.048 57.260 56.287 -0.125 0.000 0.931 249 K CB -0.687 31.745 32.500 -0.114 0.000 0.714 249 K HN 0.300 nan 8.250 nan 0.000 0.440 250 L N 0.442 121.524 121.223 -0.234 0.000 2.083 250 L HA -0.122 4.218 4.340 0.000 0.000 0.209 250 L C 1.769 178.574 176.870 -0.109 0.000 1.083 250 L CA 1.625 56.350 54.840 -0.192 0.000 0.752 250 L CB -0.880 41.035 42.059 -0.241 0.000 0.899 250 L HN 0.298 nan 8.230 nan 0.000 0.433 251 T N -3.766 110.728 114.554 -0.100 0.000 3.278 251 T HA 0.111 4.461 4.350 0.000 0.000 0.251 251 T C 0.638 175.279 174.700 -0.098 0.000 1.039 251 T CA -0.471 61.585 62.100 -0.074 0.000 0.935 251 T CB -0.217 68.616 68.868 -0.058 0.000 1.034 251 T HN 0.219 nan 8.240 nan 0.000 0.575 252 K N 0.849 121.191 120.400 -0.097 0.000 3.071 252 K HA -0.238 4.082 4.320 0.000 0.000 0.262 252 K C 1.199 177.728 176.600 -0.119 0.000 0.977 252 K CA 0.481 56.709 56.287 -0.098 0.000 0.721 252 K CB -2.086 30.360 32.500 -0.090 0.000 1.293 252 K HN 0.972 nan 8.250 nan 0.000 0.475 253 G N -0.895 107.835 108.800 -0.116 0.000 2.179 253 G HA2 -0.337 3.623 3.960 0.000 0.000 0.260 253 G HA3 -0.337 3.623 3.960 0.000 0.000 0.260 253 G C 0.630 175.428 174.900 -0.170 0.000 0.977 253 G CA 0.325 45.352 45.100 -0.121 0.000 0.641 253 G HN 0.183 nan 8.290 nan 0.000 0.533 254 L N 0.258 121.341 121.223 -0.233 0.000 2.095 254 L HA 0.401 4.742 4.340 0.000 0.000 0.204 254 L C 1.722 178.478 176.870 -0.190 0.000 1.080 254 L CA 1.195 55.803 54.840 -0.388 0.000 0.759 254 L CB -0.207 41.506 42.059 -0.577 0.000 0.914 254 L HN 0.422 nan 8.230 nan 0.000 0.439 255 I N 1.079 121.596 120.570 -0.088 0.000 2.330 255 I HA 0.181 4.351 4.170 0.000 0.000 0.286 255 I C -0.121 175.982 176.117 -0.023 0.000 1.025 255 I CA -0.386 60.907 61.300 -0.012 0.000 1.197 255 I CB 0.443 38.456 38.000 0.022 0.000 1.358 255 I HN 0.145 nan 8.210 nan 0.000 0.467 256 K N 4.021 124.413 120.400 -0.013 0.000 2.281 256 K HA 0.534 4.854 4.320 0.000 0.000 0.242 256 K C -0.644 175.949 176.600 -0.010 0.000 0.971 256 K CA -0.844 55.431 56.287 -0.020 0.000 0.834 256 K CB 1.600 34.085 32.500 -0.025 0.000 1.181 256 K HN 0.297 nan 8.250 nan 0.000 0.435 257 D N -0.038 120.351 120.400 -0.018 0.000 2.837 257 D HA -0.233 4.407 4.640 0.000 0.000 0.230 257 D C 0.987 177.279 176.300 -0.013 0.000 1.152 257 D CA 1.165 55.156 54.000 -0.016 0.000 0.736 257 D CB -1.391 39.404 40.800 -0.007 0.000 1.084 257 D HN 0.754 nan 8.370 nan 0.000 0.429 258 A N -0.313 122.495 122.820 -0.020 0.000 1.927 258 A HA -0.128 4.192 4.320 0.000 0.000 0.220 258 A C 2.001 179.569 177.584 -0.027 0.000 1.185 258 A CA 1.346 53.374 52.037 -0.015 0.000 0.639 258 A CB -0.183 18.805 19.000 -0.020 0.000 0.820 258 A HN 0.454 nan 8.150 nan 0.000 0.451 259 L N -0.036 121.154 121.223 -0.054 0.000 2.872 259 L HA 0.158 4.498 4.340 0.000 0.000 0.245 259 L C -0.117 176.766 176.870 0.021 0.000 1.211 259 L CA -0.561 54.263 54.840 -0.028 0.000 1.013 259 L CB 0.005 42.014 42.059 -0.084 0.000 1.326 259 L HN 0.239 nan 8.230 nan 0.000 0.525 260 E N 1.022 121.228 120.200 0.010 0.000 2.408 260 E HA 0.008 4.358 4.350 0.000 0.000 0.259 260 E C 0.230 176.847 176.600 0.028 0.000 1.110 260 E CA -0.067 56.345 56.400 0.020 0.000 0.929 260 E CB 0.270 29.975 29.700 0.009 0.000 0.971 260 E HN 0.146 nan 8.360 nan 0.000 0.438 261 N N 0.913 119.632 118.700 0.030 0.000 2.678 261 N HA -0.230 4.510 4.740 0.000 0.000 0.268 261 N C -0.759 174.762 175.510 0.019 0.000 1.010 261 N CA 0.822 53.888 53.050 0.025 0.000 0.784 261 N CB -1.014 37.483 38.487 0.016 0.000 0.905 261 N HN 0.362 nan 8.380 nan 0.000 0.552 262 I N 0.045 120.632 120.570 0.028 0.000 2.465 262 I HA 0.117 4.287 4.170 0.000 0.000 0.291 262 I C 0.563 176.667 176.117 -0.022 0.000 1.014 262 I CA -0.926 60.362 61.300 -0.020 0.000 1.093 262 I CB 1.872 39.847 38.000 -0.042 0.000 1.267 262 I HN -0.050 nan 8.210 nan 0.000 0.431 263 D N 8.923 129.286 120.400 -0.062 0.000 2.581 263 D HA -0.031 4.609 4.640 0.000 0.000 0.238 263 D C -1.376 174.913 176.300 -0.018 0.000 1.145 263 D CA -1.159 52.819 54.000 -0.037 0.000 0.866 263 D CB 1.231 41.999 40.800 -0.053 0.000 1.151 263 D HN 0.287 nan 8.370 nan 0.000 0.500 264 P HA -0.097 nan 4.420 nan 0.000 0.228 264 P C 0.490 177.863 177.300 0.122 0.000 1.151 264 P CA 0.645 63.818 63.100 0.121 0.000 0.770 264 P CB 0.221 31.981 31.700 0.101 0.000 0.786 265 A N -0.729 122.128 122.820 0.062 0.000 2.345 265 A HA 0.181 4.501 4.320 0.000 0.000 0.225 265 A C 0.842 178.451 177.584 0.042 0.000 1.243 265 A CA 0.058 52.137 52.037 0.069 0.000 0.875 265 A CB -0.973 18.057 19.000 0.049 0.000 0.929 265 A HN 0.087 nan 8.150 nan 0.000 0.502 266 T N 1.189 115.713 114.554 -0.051 0.000 2.934 266 T HA 0.069 4.419 4.350 0.000 0.000 0.306 266 T C 1.063 175.749 174.700 -0.023 0.000 1.042 266 T CA 0.476 62.460 62.100 -0.194 0.000 1.145 266 T CB 0.783 69.243 68.868 -0.679 0.000 0.982 266 T HN 0.553 nan 8.240 nan 0.000 0.544 267 Q N 1.726 121.490 119.800 -0.061 0.000 2.349 267 Q HA 0.353 4.693 4.340 0.000 0.000 0.209 267 Q C 0.500 176.451 176.000 -0.082 0.000 0.920 267 Q CA 0.395 56.137 55.803 -0.101 0.000 0.901 267 Q CB 0.633 29.137 28.738 -0.391 0.000 1.021 267 Q HN 0.644 nan 8.270 nan 0.000 0.519 268 M N 0.793 120.351 119.600 -0.070 0.000 2.426 268 M HA 0.401 4.881 4.480 0.000 0.000 0.289 268 M C -2.145 174.158 176.300 0.006 0.000 1.168 268 M CA -0.667 54.644 55.300 0.019 0.000 0.933 268 M CB 2.041 34.594 32.600 -0.078 0.000 1.750 268 M HN 0.160 nan 8.290 nan 0.000 0.494 269 M N 3.588 123.250 119.600 0.104 0.000 2.578 269 M HA 0.639 5.119 4.480 0.000 0.000 0.276 269 M C -2.128 174.242 176.300 0.116 0.000 1.245 269 M CA -0.506 54.841 55.300 0.078 0.000 0.871 269 M CB 1.437 34.042 32.600 0.007 0.000 1.722 269 M HN 0.501 nan 8.290 nan 0.000 0.473 270 I N 2.260 122.842 120.570 0.019 0.000 2.353 270 I HA 0.537 4.707 4.170 0.000 0.000 0.293 270 I C -1.238 174.906 176.117 0.046 0.000 0.992 270 I CA -0.920 60.316 61.300 -0.108 0.000 1.268 270 I CB 1.633 39.250 38.000 -0.638 0.000 1.387 270 I HN 0.724 nan 8.210 nan 0.000 0.478 271 L N 7.737 129.039 121.223 0.131 0.000 2.294 271 L HA 0.432 4.772 4.340 0.000 0.000 0.283 271 L C -0.701 176.270 176.870 0.169 0.000 1.015 271 L CA 0.097 55.053 54.840 0.193 0.000 0.831 271 L CB 0.866 43.085 42.059 0.266 0.000 1.217 271 L HN 0.588 nan 8.230 nan 0.000 0.420 272 N N 4.977 123.812 118.700 0.226 0.000 2.540 272 N HA 0.459 5.199 4.740 0.000 0.000 0.275 272 N C -1.708 173.890 175.510 0.147 0.000 1.053 272 N CA -0.505 52.684 53.050 0.231 0.000 0.876 272 N CB 0.846 39.609 38.487 0.460 0.000 1.284 272 N HN 0.591 nan 8.380 nan 0.000 0.518 273 C N 3.798 123.155 119.300 0.094 0.000 2.455 273 C HA 0.680 5.140 4.460 0.000 0.000 0.320 273 C C -0.496 174.556 174.990 0.104 0.000 1.226 273 C CA -0.613 58.448 59.018 0.071 0.000 1.569 273 C CB -0.057 27.728 27.740 0.076 0.000 2.200 273 C HN 0.607 nan 8.230 nan 0.000 0.491 274 I N 2.342 123.006 120.570 0.156 0.000 2.769 274 I HA 0.476 4.646 4.170 0.000 0.000 0.298 274 I C -0.853 175.485 176.117 0.368 0.000 1.128 274 I CA -0.589 60.889 61.300 0.295 0.000 1.031 274 I CB 1.364 39.614 38.000 0.418 0.000 1.235 274 I HN 0.664 nan 8.210 nan 0.000 0.423 275 Y N 5.767 126.234 120.300 0.278 0.000 2.391 275 Y HA 0.739 5.290 4.550 0.000 0.000 0.341 275 Y C -1.886 174.192 175.900 0.297 0.000 0.965 275 Y CA -1.050 57.176 58.100 0.210 0.000 1.067 275 Y CB 1.557 40.085 38.460 0.113 0.000 1.199 275 Y HN 0.510 nan 8.280 nan 0.000 0.450 276 F N 6.356 125.997 119.950 -0.516 0.000 2.578 276 F HA 0.704 5.232 4.527 0.000 0.000 0.311 276 F C -1.846 173.592 175.800 -0.603 0.000 1.094 276 F CA -0.782 56.999 58.000 -0.364 0.000 0.923 276 F CB 1.760 40.502 39.000 -0.430 0.000 1.230 276 F HN 0.418 nan 8.300 nan 0.000 0.450 277 K N 3.602 123.102 120.400 -1.500 0.000 2.651 277 K HA 0.575 4.895 4.320 0.000 0.000 0.259 277 K C -0.999 174.797 176.600 -1.341 0.000 1.017 277 K CA -0.198 55.369 56.287 -1.201 0.000 0.897 277 K CB 1.200 33.376 32.500 -0.541 0.000 1.262 277 K HN 0.897 nan 8.250 nan 0.000 0.460 278 G N 0.597 108.457 108.800 -1.566 0.000 2.511 278 G HA2 0.511 4.471 3.960 0.000 0.000 0.316 278 G HA3 0.511 4.471 3.960 0.000 0.000 0.316 278 G C -1.117 173.387 174.900 -0.660 0.000 1.210 278 G CA -0.660 43.672 45.100 -1.281 0.000 0.969 278 G HN 0.465 nan 8.290 nan 0.000 0.492 279 S N -0.684 114.852 115.700 -0.273 0.000 2.552 279 S HA 0.413 4.883 4.470 0.000 0.000 0.314 279 S C -0.805 173.916 174.600 0.202 0.000 1.099 279 S CA -0.764 57.405 58.200 -0.051 0.000 1.070 279 S CB 0.303 63.515 63.200 0.020 0.000 0.998 279 S HN 0.412 nan 8.310 nan 0.000 0.474 280 W N 4.020 125.520 121.300 0.333 0.000 2.193 280 W HA 0.163 4.823 4.660 0.000 0.000 0.338 280 W C 1.542 178.158 176.519 0.162 0.000 1.310 280 W CA -0.759 56.721 57.345 0.225 0.000 1.243 280 W CB 0.470 30.033 29.460 0.172 0.000 1.165 280 W HN 0.455 nan 8.180 nan 0.000 0.566 281 V N 2.072 122.238 119.914 0.420 0.000 2.307 281 V HA -0.232 3.888 4.120 0.000 0.000 0.245 281 V C 0.692 176.905 176.094 0.198 0.000 1.045 281 V CA 1.411 63.865 62.300 0.256 0.000 1.024 281 V CB -0.554 31.393 31.823 0.207 0.000 0.651 281 V HN 0.467 nan 8.190 nan 0.000 0.449 282 N N 1.723 120.534 118.700 0.186 0.000 2.609 282 N HA 0.210 4.950 4.740 0.000 0.000 0.234 282 N C -0.249 175.271 175.510 0.017 0.000 1.001 282 N CA -0.207 52.886 53.050 0.071 0.000 0.926 282 N CB 0.931 39.446 38.487 0.048 0.000 1.130 282 N HN 0.628 nan 8.380 nan 0.000 0.510 283 K N 0.840 121.303 120.400 0.106 0.000 2.336 283 K HA 0.160 4.480 4.320 0.000 0.000 0.262 283 K C -0.817 175.785 176.600 0.002 0.000 0.992 283 K CA 0.103 56.498 56.287 0.179 0.000 0.927 283 K CB 0.389 33.023 32.500 0.224 0.000 0.956 283 K HN 0.037 nan 8.250 nan 0.000 0.495 284 F N 2.768 122.738 119.950 0.035 0.000 2.404 284 F HA 0.246 4.773 4.527 0.000 0.000 0.358 284 F C -1.752 174.071 175.800 0.039 0.000 1.120 284 F CA -2.320 55.673 58.000 -0.011 0.000 1.144 284 F CB 0.848 39.811 39.000 -0.062 0.000 1.133 284 F HN 0.463 nan 8.300 nan 0.000 0.495 285 P HA -0.044 nan 4.420 nan 0.000 0.268 285 P C 0.911 178.295 177.300 0.141 0.000 1.204 285 P CA 0.112 63.288 63.100 0.126 0.000 0.768 285 P CB 1.281 33.030 31.700 0.081 0.000 0.842 286 V N 1.435 121.417 119.914 0.114 0.000 2.594 286 V HA -0.229 3.891 4.120 0.000 0.000 0.253 286 V C 1.627 177.774 176.094 0.089 0.000 1.069 286 V CA 1.695 64.053 62.300 0.097 0.000 1.082 286 V CB -1.661 30.207 31.823 0.074 0.000 0.680 286 V HN 0.353 nan 8.190 nan 0.000 0.469 287 E N 0.636 120.884 120.200 0.081 0.000 2.347 287 E HA 0.015 4.365 4.350 0.000 0.000 0.196 287 E C 1.930 178.587 176.600 0.094 0.000 1.008 287 E CA 0.898 57.342 56.400 0.073 0.000 0.852 287 E CB -0.446 29.287 29.700 0.054 0.000 0.783 287 E HN 0.470 nan 8.360 nan 0.000 0.505 288 M N 0.324 119.996 119.600 0.121 0.000 2.514 288 M HA 0.078 4.558 4.480 0.000 0.000 0.258 288 M C 0.338 176.803 176.300 0.275 0.000 1.119 288 M CA 0.624 56.023 55.300 0.166 0.000 1.111 288 M CB -0.584 32.115 32.600 0.166 0.000 1.390 288 M HN -0.140 nan 8.290 nan 0.000 0.475 289 T N 3.336 118.003 114.554 0.189 0.000 2.769 289 T HA 0.158 4.508 4.350 0.000 0.000 0.293 289 T C 0.124 174.928 174.700 0.174 0.000 0.931 289 T CA 0.061 62.241 62.100 0.133 0.000 1.139 289 T CB -0.154 68.745 68.868 0.052 0.000 0.881 289 T HN 0.368 nan 8.240 nan 0.000 0.532 290 H N 1.445 120.553 119.070 0.062 0.000 2.946 290 H HA 0.443 4.999 4.556 0.000 0.000 0.365 290 H C -0.790 174.592 175.328 0.090 0.000 1.197 290 H CA -1.264 54.826 56.048 0.070 0.000 1.131 290 H CB 0.854 30.664 29.762 0.081 0.000 1.849 290 H HN 0.260 nan 8.280 nan 0.000 0.555 291 N N 0.796 119.546 118.700 0.084 0.000 2.518 291 N HA 0.157 4.897 4.740 0.000 0.000 0.266 291 N C -0.612 174.964 175.510 0.110 0.000 1.196 291 N CA 0.183 53.260 53.050 0.045 0.000 0.947 291 N CB 0.729 39.254 38.487 0.063 0.000 1.098 291 N HN 0.681 nan 8.380 nan 0.000 0.450 292 H N -0.064 118.993 119.070 -0.022 0.000 3.012 292 H HA 0.300 4.856 4.556 0.000 0.000 0.367 292 H C -0.933 174.436 175.328 0.069 0.000 1.211 292 H CA -0.786 55.286 56.048 0.039 0.000 1.139 292 H CB 1.073 30.816 29.762 -0.033 0.000 1.838 292 H HN 0.341 nan 8.280 nan 0.000 0.550 293 N N 2.465 121.246 118.700 0.135 0.000 2.470 293 N HA 0.083 4.823 4.740 0.000 0.000 0.268 293 N C -1.212 174.468 175.510 0.284 0.000 1.136 293 N CA 0.177 53.327 53.050 0.167 0.000 0.961 293 N CB 0.312 38.829 38.487 0.051 0.000 1.067 293 N HN 0.303 nan 8.380 nan 0.000 0.468 294 F N 1.867 121.883 119.950 0.110 0.000 2.427 294 F HA 0.344 4.871 4.527 0.000 0.000 0.346 294 F C 0.612 176.456 175.800 0.073 0.000 1.120 294 F CA -1.177 56.880 58.000 0.095 0.000 1.033 294 F CB 0.923 39.970 39.000 0.079 0.000 1.126 294 F HN 0.278 nan 8.300 nan 0.000 0.462 295 R N 5.667 125.935 120.500 -0.386 0.000 2.242 295 R HA 0.258 4.598 4.340 0.000 0.000 0.334 295 R C 0.183 176.433 176.300 -0.083 0.000 1.071 295 R CA -0.295 55.693 56.100 -0.186 0.000 0.922 295 R CB 0.362 30.536 30.300 -0.210 0.000 1.023 295 R HN 0.812 nan 8.270 nan 0.000 0.458 296 L N 3.398 124.699 121.223 0.131 0.000 2.095 296 L HA 0.094 4.434 4.340 0.000 0.000 0.204 296 L C 0.226 177.164 176.870 0.115 0.000 1.080 296 L CA 1.276 56.236 54.840 0.200 0.000 0.759 296 L CB -0.806 41.352 42.059 0.166 0.000 0.914 296 L HN 0.823 nan 8.230 nan 0.000 0.439 297 N N -3.843 114.893 118.700 0.060 0.000 3.378 297 N HA 0.076 4.816 4.740 0.000 0.000 0.294 297 N C -0.001 175.521 175.510 0.019 0.000 1.544 297 N CA -0.570 52.507 53.050 0.044 0.000 0.872 297 N CB 0.113 38.632 38.487 0.053 0.000 1.670 297 N HN -0.210 nan 8.380 nan 0.000 0.551 298 E N -0.789 119.422 120.200 0.018 0.000 2.515 298 E HA 0.073 4.423 4.350 0.000 0.000 0.201 298 E C 0.583 177.185 176.600 0.003 0.000 1.071 298 E CA 0.853 57.258 56.400 0.008 0.000 0.880 298 E CB -0.076 29.631 29.700 0.011 0.000 0.828 298 E HN 0.405 nan 8.360 nan 0.000 0.540 299 R N -0.556 119.948 120.500 0.007 0.000 2.507 299 R HA 0.234 4.574 4.340 0.000 0.000 0.230 299 R C -0.021 176.282 176.300 0.003 0.000 0.897 299 R CA 0.052 56.153 56.100 0.002 0.000 1.006 299 R CB 0.879 31.179 30.300 -0.000 0.000 1.341 299 R HN 0.068 nan 8.270 nan 0.000 0.604 300 E N 0.691 120.898 120.200 0.012 0.000 2.244 300 E HA 0.510 4.860 4.350 0.000 0.000 0.266 300 E C -1.507 175.116 176.600 0.037 0.000 0.914 300 E CA -0.745 55.667 56.400 0.019 0.000 0.794 300 E CB 3.290 32.999 29.700 0.016 0.000 1.210 300 E HN -0.229 nan 8.360 nan 0.000 0.414 301 V N 1.869 121.810 119.914 0.045 0.000 3.130 301 V HA 0.703 4.824 4.120 0.000 0.000 0.310 301 V C -1.607 174.541 176.094 0.089 0.000 1.158 301 V CA -0.701 61.642 62.300 0.071 0.000 1.029 301 V CB 2.310 34.160 31.823 0.045 0.000 1.057 301 V HN 0.421 nan 8.190 nan 0.000 0.436 302 V N 4.617 124.614 119.914 0.137 0.000 2.891 302 V HA 0.592 4.712 4.120 0.000 0.000 0.304 302 V C -0.965 175.210 176.094 0.135 0.000 1.171 302 V CA -0.831 61.539 62.300 0.116 0.000 0.943 302 V CB 2.320 34.208 31.823 0.108 0.000 1.037 302 V HN 0.913 nan 8.190 nan 0.000 0.427 303 K N 4.142 124.594 120.400 0.087 0.000 2.322 303 K HA 0.543 4.863 4.320 0.000 0.000 0.283 303 K C -0.365 176.279 176.600 0.073 0.000 1.042 303 K CA 0.100 56.437 56.287 0.084 0.000 0.958 303 K CB 1.388 33.919 32.500 0.052 0.000 0.984 303 K HN 0.955 nan 8.250 nan 0.000 0.473 304 V N -1.204 118.761 119.914 0.085 0.000 3.130 304 V HA 0.457 4.577 4.120 0.000 0.000 0.310 304 V C -0.121 175.980 176.094 0.011 0.000 1.158 304 V CA -1.035 61.288 62.300 0.037 0.000 1.029 304 V CB 2.101 33.936 31.823 0.020 0.000 1.057 304 V HN 0.561 nan 8.190 nan 0.000 0.436 305 S N 3.178 118.866 115.700 -0.021 0.000 2.465 305 S HA 0.517 4.987 4.470 0.000 0.000 0.280 305 S C -0.268 174.272 174.600 -0.100 0.000 1.232 305 S CA -0.033 58.135 58.200 -0.055 0.000 1.066 305 S CB 0.140 63.313 63.200 -0.044 0.000 0.929 305 S HN 0.817 nan 8.310 nan 0.000 0.494 306 M N 5.210 124.688 119.600 -0.204 0.000 2.205 306 M HA 0.472 4.952 4.480 0.000 0.000 0.344 306 M C -0.755 175.391 176.300 -0.257 0.000 1.085 306 M CA -0.169 54.969 55.300 -0.270 0.000 1.001 306 M CB 0.721 33.075 32.600 -0.410 0.000 1.626 306 M HN 0.536 nan 8.290 nan 0.000 0.442 307 M N 3.262 122.734 119.600 -0.214 0.000 2.342 307 M HA 0.453 4.933 4.480 0.000 0.000 0.332 307 M C -0.539 175.789 176.300 0.047 0.000 1.166 307 M CA -0.323 54.880 55.300 -0.162 0.000 1.086 307 M CB 1.501 33.754 32.600 -0.580 0.000 1.541 307 M HN 0.645 nan 8.290 nan 0.000 0.462 308 Q N 0.649 120.629 119.800 0.299 0.000 2.379 308 Q HA 0.619 4.959 4.340 0.000 0.000 0.278 308 Q C -1.592 174.585 176.000 0.295 0.000 1.068 308 Q CA -0.418 55.581 55.803 0.328 0.000 0.816 308 Q CB 2.931 31.828 28.738 0.265 0.000 1.387 308 Q HN 0.814 nan 8.270 nan 0.000 0.413 309 T N 1.253 115.876 114.554 0.114 0.000 2.739 309 T HA 0.536 4.886 4.350 0.000 0.000 0.303 309 T C -2.073 172.634 174.700 0.012 0.000 1.389 309 T CA -0.564 61.507 62.100 -0.048 0.000 1.001 309 T CB 1.799 70.412 68.868 -0.425 0.000 1.436 309 T HN 0.516 nan 8.240 nan 0.000 0.500 310 K N 0.434 120.840 120.400 0.011 0.000 2.513 310 K HA 0.697 5.017 4.320 0.000 0.000 0.251 310 K C -0.707 175.840 176.600 -0.088 0.000 0.939 310 K CA -0.391 55.914 56.287 0.031 0.000 0.793 310 K CB 1.682 34.181 32.500 -0.002 0.000 1.241 310 K HN 0.997 nan 8.250 nan 0.000 0.431 311 G N 1.540 110.188 108.800 -0.254 0.000 2.428 311 G HA2 0.140 4.100 3.960 0.000 0.000 0.304 311 G HA3 0.140 4.100 3.960 0.000 0.000 0.304 311 G C -1.737 172.637 174.900 -0.875 0.000 1.303 311 G CA -0.864 43.852 45.100 -0.641 0.000 0.825 311 G HN 0.507 nan 8.290 nan 0.000 0.484 312 N N 0.449 118.654 118.700 -0.826 0.000 2.420 312 N HA 0.547 5.287 4.740 0.000 0.000 0.249 312 N C -1.393 173.709 175.510 -0.681 0.000 1.033 312 N CA 0.272 52.992 53.050 -0.548 0.000 0.944 312 N CB 0.778 39.089 38.487 -0.293 0.000 1.113 312 N HN 0.209 nan 8.380 nan 0.000 0.502 313 F N 0.923 120.823 119.950 -0.083 0.000 2.563 313 F HA 0.472 4.999 4.527 0.000 0.000 0.316 313 F C 0.549 176.303 175.800 -0.077 0.000 1.076 313 F CA -0.857 57.081 58.000 -0.103 0.000 0.921 313 F CB 1.223 40.126 39.000 -0.162 0.000 1.209 313 F HN 0.037 nan 8.300 nan 0.000 0.462 314 L N 2.456 123.760 121.223 0.135 0.000 2.371 314 L HA 0.718 5.058 4.340 0.000 0.000 0.272 314 L C 0.032 176.915 176.870 0.022 0.000 1.124 314 L CA -0.259 54.620 54.840 0.065 0.000 0.816 314 L CB 0.859 42.954 42.059 0.059 0.000 1.129 314 L HN 0.839 nan 8.230 nan 0.000 0.448 315 A N 2.647 125.486 122.820 0.031 0.000 2.610 315 A HA 0.938 5.258 4.320 0.000 0.000 0.291 315 A C -1.546 176.075 177.584 0.062 0.000 1.086 315 A CA -0.069 51.980 52.037 0.021 0.000 0.677 315 A CB 1.783 20.829 19.000 0.075 0.000 1.278 315 A HN 0.821 nan 8.150 nan 0.000 0.414 316 A N 0.729 123.592 122.820 0.070 0.000 2.612 316 A HA 0.767 5.088 4.320 0.000 0.000 0.293 316 A C -1.521 176.095 177.584 0.054 0.000 1.075 316 A CA -0.523 51.550 52.037 0.060 0.000 0.680 316 A CB 1.324 20.350 19.000 0.044 0.000 1.279 316 A HN 1.015 nan 8.150 nan 0.000 0.411 317 N N 1.329 120.067 118.700 0.064 0.000 2.443 317 N HA 0.340 5.080 4.740 0.000 0.000 0.269 317 N C -1.860 173.692 175.510 0.070 0.000 0.985 317 N CA -0.135 52.964 53.050 0.081 0.000 0.921 317 N CB 1.729 40.282 38.487 0.110 0.000 1.195 317 N HN 0.658 nan 8.380 nan 0.000 0.492 318 D N 2.406 122.815 120.400 0.014 0.000 2.359 318 D HA 0.159 4.799 4.640 0.000 0.000 0.230 318 D C 0.790 177.138 176.300 0.079 0.000 1.118 318 D CA -0.093 53.954 54.000 0.078 0.000 0.844 318 D CB 1.297 42.179 40.800 0.137 0.000 1.059 318 D HN 0.392 nan 8.370 nan 0.000 0.493 319 Q N 2.290 122.156 119.800 0.111 0.000 2.187 319 Q HA -0.013 4.327 4.340 0.000 0.000 0.199 319 Q C 1.314 177.365 176.000 0.085 0.000 0.957 319 Q CA 1.094 56.962 55.803 0.107 0.000 0.857 319 Q CB 0.237 29.030 28.738 0.092 0.000 0.929 319 Q HN 0.620 nan 8.270 nan 0.000 0.453 320 E N -0.433 119.822 120.200 0.091 0.000 2.051 320 E HA -0.123 4.227 4.350 0.000 0.000 0.192 320 E C 1.095 177.738 176.600 0.071 0.000 0.991 320 E CA 0.992 57.437 56.400 0.074 0.000 0.799 320 E CB 0.049 29.793 29.700 0.072 0.000 0.748 320 E HN 0.330 nan 8.360 nan 0.000 0.449 321 L N 0.488 121.772 121.223 0.102 0.000 2.628 321 L HA 0.102 4.442 4.340 0.000 0.000 0.229 321 L C -0.057 176.816 176.870 0.004 0.000 1.137 321 L CA -0.227 54.666 54.840 0.087 0.000 0.909 321 L CB -0.087 42.089 42.059 0.195 0.000 1.137 321 L HN 0.092 nan 8.230 nan 0.000 0.470 322 D N 1.346 121.723 120.400 -0.039 0.000 2.737 322 D HA -0.188 4.452 4.640 0.000 0.000 0.238 322 D C -0.410 175.493 176.300 -0.662 0.000 1.157 322 D CA 0.690 54.584 54.000 -0.177 0.000 0.694 322 D CB -0.710 40.093 40.800 0.007 0.000 1.021 322 D HN 0.516 nan 8.370 nan 0.000 0.420 323 C N -0.626 118.215 119.300 -0.764 0.000 3.318 323 C HA 0.817 5.277 4.460 0.000 0.000 0.322 323 C C -0.818 173.890 174.990 -0.471 0.000 1.398 323 C CA -1.135 57.457 59.018 -0.709 0.000 1.339 323 C CB 2.197 29.753 27.740 -0.307 0.000 1.668 323 C HN 0.267 nan 8.230 nan 0.000 0.462 324 D N 1.183 121.442 120.400 -0.236 0.000 2.192 324 D HA 0.569 5.209 4.640 0.000 0.000 0.246 324 D C -0.951 175.366 176.300 0.029 0.000 1.042 324 D CA 0.039 54.015 54.000 -0.039 0.000 0.847 324 D CB 2.187 42.922 40.800 -0.108 0.000 1.186 324 D HN 0.647 nan 8.370 nan 0.000 0.461 325 I N 2.828 123.413 120.570 0.024 0.000 2.498 325 I HA 0.421 4.591 4.170 0.000 0.000 0.290 325 I C -1.722 174.314 176.117 -0.136 0.000 1.032 325 I CA -0.774 60.442 61.300 -0.140 0.000 1.073 325 I CB 1.861 39.545 38.000 -0.527 0.000 1.251 325 I HN 0.241 nan 8.210 nan 0.000 0.426 326 L N 7.292 128.269 121.223 -0.410 0.000 2.381 326 L HA 0.536 4.876 4.340 0.000 0.000 0.268 326 L C -1.050 175.615 176.870 -0.341 0.000 0.997 326 L CA -0.194 54.241 54.840 -0.675 0.000 0.818 326 L CB 1.867 42.952 42.059 -1.624 0.000 1.310 326 L HN 0.715 nan 8.230 nan 0.000 0.416 327 Q N 3.373 123.039 119.800 -0.224 0.000 2.331 327 Q HA 0.591 4.931 4.340 0.000 0.000 0.267 327 Q C -1.929 174.004 176.000 -0.112 0.000 1.006 327 Q CA -0.779 54.976 55.803 -0.079 0.000 0.818 327 Q CB 1.631 30.386 28.738 0.029 0.000 1.276 327 Q HN 0.645 nan 8.270 nan 0.000 0.450 328 L N 3.463 124.632 121.223 -0.090 0.000 2.325 328 L HA 0.411 4.751 4.340 0.000 0.000 0.281 328 L C -0.611 176.315 176.870 0.093 0.000 1.004 328 L CA -0.406 54.352 54.840 -0.137 0.000 0.823 328 L CB 1.664 43.507 42.059 -0.359 0.000 1.236 328 L HN 0.643 nan 8.230 nan 0.000 0.415 329 E N 2.229 122.523 120.200 0.156 0.000 2.289 329 E HA 0.332 4.682 4.350 0.000 0.000 0.278 329 E C -1.346 175.452 176.600 0.329 0.000 1.032 329 E CA 0.189 56.724 56.400 0.226 0.000 0.854 329 E CB 0.612 30.430 29.700 0.196 0.000 1.046 329 E HN 0.310 nan 8.360 nan 0.000 0.409 330 Y N 1.351 121.832 120.300 0.301 0.000 2.457 330 Y HA 0.359 4.909 4.550 0.000 0.000 0.333 330 Y C 0.042 176.054 175.900 0.186 0.000 1.119 330 Y CA -1.443 56.780 58.100 0.205 0.000 1.143 330 Y CB 1.380 39.898 38.460 0.096 0.000 1.230 330 Y HN 0.171 nan 8.280 nan 0.000 0.469 331 V N 1.997 122.134 119.914 0.372 0.000 2.655 331 V HA 0.243 4.363 4.120 0.000 0.000 0.300 331 V C 0.737 177.037 176.094 0.344 0.000 1.044 331 V CA 1.390 63.860 62.300 0.284 0.000 1.095 331 V CB 0.391 32.346 31.823 0.219 0.000 0.952 331 V HN 1.086 nan 8.190 nan 0.000 0.485 332 G N 3.313 112.302 108.800 0.315 0.000 2.138 332 G HA2 0.145 4.105 3.960 0.000 0.000 0.193 332 G HA3 0.145 4.105 3.960 0.000 0.000 0.193 332 G C 0.880 175.959 174.900 0.297 0.000 0.998 332 G CA -0.015 45.330 45.100 0.408 0.000 0.668 332 G HN 2.185 nan 8.290 nan 0.000 0.516 333 G N -0.630 108.291 108.800 0.202 0.000 2.147 333 G HA2 -0.045 3.915 3.960 0.000 0.000 0.244 333 G HA3 -0.045 3.915 3.960 0.000 0.000 0.244 333 G C 0.417 175.392 174.900 0.126 0.000 1.005 333 G CA 0.904 46.080 45.100 0.127 0.000 0.713 333 G HN 2.228 nan 8.290 nan 0.000 0.515 334 I N -2.153 118.506 120.570 0.150 0.000 2.785 334 I HA 0.926 5.097 4.170 0.000 0.000 0.302 334 I C -0.063 176.234 176.117 0.300 0.000 1.069 334 I CA -0.627 60.760 61.300 0.145 0.000 1.045 334 I CB 2.544 40.502 38.000 -0.070 0.000 1.236 334 I HN 0.444 nan 8.210 nan 0.000 0.429 335 S N 4.988 120.880 115.700 0.320 0.000 2.564 335 S HA 0.632 5.102 4.470 0.000 0.000 0.274 335 S C -0.789 174.029 174.600 0.362 0.000 1.124 335 S CA -0.893 57.503 58.200 0.327 0.000 0.869 335 S CB 2.068 65.421 63.200 0.255 0.000 1.105 335 S HN 0.897 nan 8.310 nan 0.000 0.472 336 M N 2.585 122.370 119.600 0.308 0.000 2.180 336 M HA 0.574 5.054 4.480 0.000 0.000 0.350 336 M C -1.982 174.487 176.300 0.282 0.000 1.125 336 M CA -1.007 54.512 55.300 0.366 0.000 1.031 336 M CB 1.020 33.848 32.600 0.380 0.000 1.623 336 M HN 0.768 nan 8.290 nan 0.000 0.451 337 L N 6.868 128.298 121.223 0.345 0.000 2.280 337 L HA 0.558 4.898 4.340 0.000 0.000 0.287 337 L C -1.144 175.884 176.870 0.262 0.000 1.023 337 L CA -0.058 54.938 54.840 0.259 0.000 0.819 337 L CB 1.174 43.442 42.059 0.349 0.000 1.212 337 L HN 0.656 nan 8.230 nan 0.000 0.420 338 I N 5.542 126.178 120.570 0.109 0.000 2.336 338 I HA 0.393 4.563 4.170 0.000 0.000 0.292 338 I C -0.724 175.444 176.117 0.084 0.000 0.991 338 I CA -0.771 60.617 61.300 0.146 0.000 1.227 338 I CB 1.575 39.553 38.000 -0.037 0.000 1.366 338 I HN 0.191 nan 8.210 nan 0.000 0.466 339 V N 7.331 127.347 119.914 0.169 0.000 2.409 339 V HA 0.392 4.512 4.120 0.000 0.000 0.291 339 V C -0.189 175.989 176.094 0.141 0.000 1.020 339 V CA -0.651 61.662 62.300 0.022 0.000 0.848 339 V CB 1.869 33.639 31.823 -0.088 0.000 0.990 339 V HN 0.413 nan 8.190 nan 0.000 0.430 340 V N 7.129 127.096 119.914 0.088 0.000 2.407 340 V HA 0.431 4.551 4.120 0.000 0.000 0.291 340 V C -2.227 173.857 176.094 -0.016 0.000 1.018 340 V CA -1.868 60.486 62.300 0.089 0.000 0.842 340 V CB 2.013 33.867 31.823 0.052 0.000 0.996 340 V HN 0.693 nan 8.190 nan 0.000 0.426 341 P HA 0.174 nan 4.420 nan 0.000 0.271 341 P C 0.452 177.751 177.300 -0.002 0.000 1.218 341 P CA 0.151 63.217 63.100 -0.056 0.000 0.780 341 P CB 0.965 32.667 31.700 0.004 0.000 0.901 342 H N 0.916 119.970 119.070 -0.026 0.000 2.353 342 H HA -0.024 4.532 4.556 0.000 0.000 0.300 342 H C 0.483 175.793 175.328 -0.029 0.000 1.090 342 H CA 0.976 56.999 56.048 -0.042 0.000 1.327 342 H CB 0.209 29.952 29.762 -0.032 0.000 1.383 342 H HN 0.355 nan 8.280 nan 0.000 0.508 343 K N 0.661 121.130 120.400 0.115 0.000 2.182 343 K HA 0.201 4.521 4.320 0.000 0.000 0.262 343 K C 0.305 176.933 176.600 0.046 0.000 0.957 343 K CA -0.362 55.964 56.287 0.065 0.000 0.842 343 K CB 1.958 34.495 32.500 0.062 0.000 1.099 343 K HN 0.081 nan 8.250 nan 0.000 0.438 344 M N 0.737 120.358 119.600 0.034 0.000 2.279 344 M HA -0.151 4.329 4.480 0.000 0.000 0.264 344 M C 1.726 178.052 176.300 0.044 0.000 1.062 344 M CA 1.556 56.878 55.300 0.036 0.000 1.099 344 M CB -0.221 32.394 32.600 0.026 0.000 1.394 344 M HN 0.637 nan 8.290 nan 0.000 0.426 345 S N -0.598 115.126 115.700 0.040 0.000 2.603 345 S HA 0.079 4.549 4.470 0.000 0.000 0.220 345 S C 1.570 176.193 174.600 0.040 0.000 0.967 345 S CA 0.430 58.654 58.200 0.040 0.000 0.920 345 S CB -0.510 62.712 63.200 0.036 0.000 0.773 345 S HN 0.517 nan 8.310 nan 0.000 0.529 346 G N 0.792 109.616 108.800 0.041 0.000 3.141 346 G HA2 0.216 4.176 3.960 0.000 0.000 0.218 346 G HA3 0.216 4.176 3.960 0.000 0.000 0.218 346 G C 0.932 175.857 174.900 0.041 0.000 1.170 346 G CA 0.163 45.285 45.100 0.038 0.000 0.769 346 G HN 0.448 nan 8.290 nan 0.000 0.546 347 M N 0.864 120.494 119.600 0.050 0.000 2.123 347 M HA 0.186 4.666 4.480 0.000 0.000 0.263 347 M C 2.331 178.668 176.300 0.062 0.000 1.069 347 M CA 1.549 56.887 55.300 0.063 0.000 1.133 347 M CB -0.267 32.377 32.600 0.073 0.000 1.356 347 M HN 0.062 nan 8.290 nan 0.000 0.415 348 K N -0.612 119.818 120.400 0.050 0.000 2.103 348 K HA -0.161 4.159 4.320 0.000 0.000 0.207 348 K C 1.891 178.514 176.600 0.038 0.000 1.048 348 K CA 2.030 58.342 56.287 0.041 0.000 0.930 348 K CB -0.678 31.838 32.500 0.027 0.000 0.716 348 K HN 0.672 nan 8.250 nan 0.000 0.444 349 T N 0.082 114.657 114.554 0.035 0.000 2.942 349 T HA -0.042 4.308 4.350 0.000 0.000 0.265 349 T C 1.813 176.533 174.700 0.032 0.000 1.062 349 T CA 0.329 62.446 62.100 0.028 0.000 1.139 349 T CB -0.113 68.770 68.868 0.026 0.000 0.883 349 T HN 0.028 nan 8.240 nan 0.000 0.468 350 L N 1.521 122.772 121.223 0.046 0.000 2.005 350 L HA -0.017 4.323 4.340 0.000 0.000 0.207 350 L C 2.372 179.265 176.870 0.039 0.000 1.072 350 L CA 2.136 57.013 54.840 0.062 0.000 0.744 350 L CB -1.087 41.019 42.059 0.078 0.000 0.895 350 L HN 0.397 nan 8.230 nan 0.000 0.433 351 E N 0.024 120.261 120.200 0.062 0.000 2.118 351 E HA -0.200 4.150 4.350 0.000 0.000 0.195 351 E C 2.095 178.730 176.600 0.058 0.000 0.992 351 E CA 1.254 57.710 56.400 0.094 0.000 0.804 351 E CB -0.152 29.677 29.700 0.214 0.000 0.741 351 E HN 0.635 nan 8.360 nan 0.000 0.458 352 A N 0.757 123.598 122.820 0.036 0.000 2.067 352 A HA -0.168 4.152 4.320 0.000 0.000 0.219 352 A C 1.777 179.354 177.584 -0.013 0.000 1.158 352 A CA 1.127 53.173 52.037 0.015 0.000 0.661 352 A CB -0.031 18.976 19.000 0.012 0.000 0.801 352 A HN 0.159 nan 8.150 nan 0.000 0.452 353 Q N -1.301 118.478 119.800 -0.036 0.000 2.194 353 Q HA 0.292 4.633 4.340 0.000 0.000 0.214 353 Q C -0.570 175.332 176.000 -0.164 0.000 0.838 353 Q CA -0.530 55.229 55.803 -0.073 0.000 0.972 353 Q CB 0.504 29.211 28.738 -0.051 0.000 1.131 353 Q HN 0.439 nan 8.270 nan 0.000 0.498 354 L N 2.412 123.498 121.223 -0.228 0.000 2.477 354 L HA 0.165 4.505 4.340 0.000 0.000 0.272 354 L C 0.032 176.574 176.870 -0.547 0.000 1.157 354 L CA 1.041 55.579 54.840 -0.503 0.000 0.889 354 L CB 0.389 42.055 42.059 -0.655 0.000 1.158 354 L HN 0.149 nan 8.230 nan 0.000 0.473 355 T N 1.750 116.003 114.554 -0.503 0.000 2.816 355 T HA 0.531 4.881 4.350 0.000 0.000 0.299 355 T C -2.365 172.327 174.700 -0.015 0.000 1.230 355 T CA -1.318 60.718 62.100 -0.108 0.000 1.007 355 T CB 1.517 70.348 68.868 -0.062 0.000 1.289 355 T HN 0.251 nan 8.240 nan 0.000 0.508 356 P HA 0.020 nan 4.420 nan 0.000 0.218 356 P C 1.603 178.906 177.300 0.005 0.000 1.149 356 P CA 0.708 63.924 63.100 0.193 0.000 0.817 356 P CB 0.105 31.911 31.700 0.176 0.000 0.785 357 R N -0.068 120.405 120.500 -0.045 0.000 2.081 357 R HA -0.104 4.237 4.340 0.000 0.000 0.235 357 R C 1.863 178.041 176.300 -0.203 0.000 1.131 357 R CA 1.404 57.449 56.100 -0.091 0.000 0.960 357 R CB -0.872 29.381 30.300 -0.078 0.000 0.856 357 R HN -0.002 nan 8.270 nan 0.000 0.436 358 V N 0.375 120.089 119.914 -0.334 0.000 2.295 358 V HA -0.238 3.882 4.120 0.000 0.000 0.246 358 V C 2.390 177.959 176.094 -0.874 0.000 1.049 358 V CA 1.746 63.660 62.300 -0.644 0.000 1.024 358 V CB -0.253 31.081 31.823 -0.816 0.000 0.648 358 V HN 0.209 nan 8.190 nan 0.000 0.447 359 V N -0.089 119.452 119.914 -0.623 0.000 2.332 359 V HA -0.311 3.809 4.120 0.000 0.000 0.248 359 V C 2.420 178.445 176.094 -0.115 0.000 1.055 359 V CA 2.402 64.514 62.300 -0.313 0.000 1.038 359 V CB -0.612 31.201 31.823 -0.018 0.000 0.651 359 V HN 0.680 nan 8.190 nan 0.000 0.450 360 E N 0.199 120.327 120.200 -0.119 0.000 2.106 360 E HA -0.234 4.116 4.350 0.000 0.000 0.192 360 E C 2.435 179.023 176.600 -0.020 0.000 0.984 360 E CA 1.108 57.476 56.400 -0.054 0.000 0.806 360 E CB -0.135 29.543 29.700 -0.037 0.000 0.750 360 E HN 0.468 nan 8.360 nan 0.000 0.458 361 R N -0.347 120.108 120.500 -0.076 0.000 2.073 361 R HA -0.159 4.181 4.340 0.000 0.000 0.234 361 R C 1.853 178.227 176.300 0.123 0.000 1.134 361 R CA 1.781 57.871 56.100 -0.018 0.000 0.952 361 R CB -0.259 29.987 30.300 -0.090 0.000 0.850 361 R HN 0.311 nan 8.270 nan 0.000 0.433 362 W N 1.337 122.641 121.300 0.007 0.000 2.355 362 W HA -0.133 4.527 4.660 0.000 0.000 0.309 362 W C 2.195 178.725 176.519 0.018 0.000 1.206 362 W CA 0.747 58.102 57.345 0.016 0.000 1.284 362 W CB -1.071 28.401 29.460 0.019 0.000 1.145 362 W HN 0.308 nan 8.180 nan 0.000 0.502 363 Q N 0.189 120.140 119.800 0.252 0.000 2.061 363 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 363 Q C 2.122 178.188 176.000 0.109 0.000 0.984 363 Q CA 1.868 57.757 55.803 0.142 0.000 0.846 363 Q CB -0.380 28.397 28.738 0.064 0.000 0.902 363 Q HN 0.276 nan 8.270 nan 0.000 0.421 364 K N 0.182 120.638 120.400 0.094 0.000 2.148 364 K HA -0.074 4.246 4.320 0.000 0.000 0.204 364 K C 2.194 178.844 176.600 0.084 0.000 1.050 364 K CA 1.371 57.703 56.287 0.075 0.000 0.942 364 K CB -0.015 32.520 32.500 0.058 0.000 0.724 364 K HN 0.164 nan 8.250 nan 0.000 0.446 365 S N 0.248 116.014 115.700 0.110 0.000 2.562 365 S HA 0.058 4.528 4.470 0.000 0.000 0.221 365 S C 0.891 175.546 174.600 0.092 0.000 0.975 365 S CA -0.034 58.229 58.200 0.104 0.000 0.918 365 S CB -0.176 63.105 63.200 0.134 0.000 0.772 365 S HN 0.079 nan 8.310 nan 0.000 0.531 366 M N 2.864 122.519 119.600 0.092 0.000 2.242 366 M HA 0.276 4.756 4.480 0.000 0.000 0.344 366 M C 0.097 176.433 176.300 0.061 0.000 1.140 366 M CA 0.021 55.365 55.300 0.073 0.000 1.160 366 M CB 1.124 33.767 32.600 0.070 0.000 1.491 366 M HN 0.354 nan 8.290 nan 0.000 0.459 367 T N -1.002 113.585 114.554 0.054 0.000 2.893 367 T HA 0.426 4.776 4.350 0.000 0.000 0.291 367 T C -0.693 174.030 174.700 0.040 0.000 1.028 367 T CA -1.094 61.033 62.100 0.044 0.000 0.995 367 T CB 1.463 70.356 68.868 0.041 0.000 1.051 367 T HN 0.555 nan 8.240 nan 0.000 0.470 368 N N 1.219 119.935 118.700 0.026 0.000 2.444 368 N HA 0.513 5.253 4.740 0.000 0.000 0.271 368 N C -0.761 174.749 175.510 -0.000 0.000 1.069 368 N CA -0.398 52.659 53.050 0.010 0.000 0.965 368 N CB 0.272 38.756 38.487 -0.006 0.000 1.092 368 N HN 0.587 nan 8.380 nan 0.000 0.476 369 R N 0.991 121.487 120.500 -0.007 0.000 2.629 369 R HA 0.295 4.635 4.340 0.000 0.000 0.266 369 R C -1.042 175.234 176.300 -0.039 0.000 1.051 369 R CA -0.796 55.297 56.100 -0.012 0.000 0.895 369 R CB 1.269 31.580 30.300 0.019 0.000 1.246 369 R HN 0.374 nan 8.270 nan 0.000 0.459 370 T N 4.037 118.557 114.554 -0.056 0.000 2.853 370 T HA 0.208 4.558 4.350 0.000 0.000 0.298 370 T C -0.064 174.627 174.700 -0.014 0.000 0.978 370 T CA 0.153 62.203 62.100 -0.083 0.000 1.152 370 T CB 0.060 68.884 68.868 -0.074 0.000 0.914 370 T HN 0.488 nan 8.240 nan 0.000 0.539 371 R N 1.827 122.338 120.500 0.018 0.000 2.716 371 R HA 0.445 4.785 4.340 0.000 0.000 0.271 371 R C -1.553 174.833 176.300 0.144 0.000 1.028 371 R CA -1.034 55.125 56.100 0.098 0.000 0.883 371 R CB 1.581 31.974 30.300 0.156 0.000 1.250 371 R HN 0.465 nan 8.270 nan 0.000 0.465 372 E N 0.892 121.164 120.200 0.119 0.000 2.216 372 E HA 0.445 4.795 4.350 0.000 0.000 0.279 372 E C -0.814 175.857 176.600 0.119 0.000 0.997 372 E CA -0.988 55.478 56.400 0.110 0.000 0.817 372 E CB 2.349 32.092 29.700 0.072 0.000 1.096 372 E HN 0.247 nan 8.360 nan 0.000 0.393 373 V N 4.137 124.098 119.914 0.078 0.000 2.540 373 V HA 0.302 4.422 4.120 0.000 0.000 0.302 373 V C -0.623 175.520 176.094 0.081 0.000 1.035 373 V CA -0.829 61.483 62.300 0.019 0.000 0.873 373 V CB 1.614 33.282 31.823 -0.259 0.000 0.992 373 V HN 0.522 nan 8.190 nan 0.000 0.428 374 L N 5.728 126.983 121.223 0.053 0.000 2.316 374 L HA 0.587 4.927 4.340 0.000 0.000 0.280 374 L C -0.930 175.897 176.870 -0.071 0.000 1.006 374 L CA -0.316 54.523 54.840 -0.002 0.000 0.836 374 L CB 1.452 43.457 42.059 -0.090 0.000 1.221 374 L HN 0.511 nan 8.230 nan 0.000 0.418 375 L N 7.592 128.739 121.223 -0.126 0.000 2.409 375 L HA 0.711 5.051 4.340 0.000 0.000 0.272 375 L C -2.466 174.282 176.870 -0.202 0.000 0.980 375 L CA -1.432 53.280 54.840 -0.213 0.000 0.826 375 L CB 2.505 44.379 42.059 -0.309 0.000 1.268 375 L HN 0.247 nan 8.230 nan 0.000 0.407 376 P HA 0.205 nan 4.420 nan 0.000 0.279 376 P C -1.454 175.897 177.300 0.085 0.000 1.239 376 P CA -0.463 62.640 63.100 0.005 0.000 0.789 376 P CB 0.724 32.472 31.700 0.079 0.000 0.933 377 K N 3.130 123.521 120.400 -0.015 0.000 2.154 377 K HA 0.590 4.910 4.320 0.000 0.000 0.264 377 K C -0.144 176.509 176.600 0.089 0.000 1.008 377 K CA -0.297 55.953 56.287 -0.062 0.000 0.937 377 K CB 0.363 32.788 32.500 -0.124 0.000 1.002 377 K HN 0.537 nan 8.250 nan 0.000 0.469 378 F N -2.058 117.822 119.950 -0.117 0.000 2.773 378 F HA 0.547 5.074 4.527 0.000 0.000 0.314 378 F C -1.797 173.912 175.800 -0.151 0.000 1.160 378 F CA -1.281 56.642 58.000 -0.129 0.000 0.920 378 F CB 1.713 40.635 39.000 -0.130 0.000 1.323 378 F HN 0.538 nan 8.300 nan 0.000 0.457 379 K N 2.146 122.577 120.400 0.052 0.000 2.615 379 K HA 0.622 4.942 4.320 0.000 0.000 0.249 379 K C -2.420 174.181 176.600 0.002 0.000 0.977 379 K CA -0.600 55.634 56.287 -0.088 0.000 0.833 379 K CB 1.613 34.046 32.500 -0.111 0.000 1.208 379 K HN 0.685 nan 8.250 nan 0.000 0.443 380 L N 3.478 124.661 121.223 -0.067 0.000 2.317 380 L HA 0.457 4.798 4.340 0.000 0.000 0.281 380 L C -0.663 176.147 176.870 -0.100 0.000 1.024 380 L CA -0.095 54.707 54.840 -0.063 0.000 0.810 380 L CB 1.567 43.580 42.059 -0.078 0.000 1.240 380 L HN 0.626 nan 8.230 nan 0.000 0.427 381 E N 3.753 123.948 120.200 -0.009 0.000 2.343 381 E HA 0.405 4.755 4.350 0.000 0.000 0.260 381 E C -1.014 175.582 176.600 -0.006 0.000 0.908 381 E CA -0.869 55.538 56.400 0.012 0.000 0.814 381 E CB 1.886 31.585 29.700 -0.001 0.000 1.302 381 E HN 0.223 nan 8.360 nan 0.000 0.408 382 K N 1.839 122.231 120.400 -0.012 0.000 2.295 382 K HA 0.507 4.827 4.320 0.000 0.000 0.239 382 K C -0.584 175.819 176.600 -0.328 0.000 0.991 382 K CA -1.110 55.021 56.287 -0.261 0.000 0.845 382 K CB 1.520 33.754 32.500 -0.445 0.000 1.197 382 K HN 0.331 nan 8.250 nan 0.000 0.441 383 N N 1.624 120.026 118.700 -0.497 0.000 2.621 383 N HA 0.218 4.958 4.740 0.000 0.000 0.271 383 N C -1.803 173.546 175.510 -0.267 0.000 1.181 383 N CA -0.238 52.649 53.050 -0.272 0.000 0.805 383 N CB 0.198 38.614 38.487 -0.119 0.000 1.351 383 N HN 0.431 nan 8.380 nan 0.000 0.539 384 Y N 0.714 121.049 120.300 0.059 0.000 2.534 384 Y HA 0.473 5.023 4.550 0.000 0.000 0.329 384 Y C 0.745 176.664 175.900 0.031 0.000 1.154 384 Y CA -1.173 56.944 58.100 0.028 0.000 1.192 384 Y CB 1.341 39.807 38.460 0.009 0.000 1.275 384 Y HN 0.364 nan 8.280 nan 0.000 0.491 385 N N 1.723 120.525 118.700 0.169 0.000 2.564 385 N HA 0.219 4.959 4.740 0.000 0.000 0.248 385 N C -0.452 175.041 175.510 -0.029 0.000 0.986 385 N CA -0.229 52.872 53.050 0.085 0.000 0.921 385 N CB 0.668 39.184 38.487 0.049 0.000 1.136 385 N HN 0.764 nan 8.380 nan 0.000 0.509 386 L N 2.415 123.553 121.223 -0.140 0.000 2.610 386 L HA 0.008 4.348 4.340 0.000 0.000 0.232 386 L C 1.828 178.517 176.870 -0.302 0.000 1.149 386 L CA 0.072 54.719 54.840 -0.321 0.000 0.872 386 L CB -0.095 41.549 42.059 -0.692 0.000 0.992 386 L HN 0.328 nan 8.230 nan 0.000 0.447 387 V N -0.055 119.701 119.914 -0.264 0.000 2.231 387 V HA -0.320 3.800 4.120 0.000 0.000 0.250 387 V C 2.584 178.362 176.094 -0.527 0.000 1.058 387 V CA 1.959 63.907 62.300 -0.588 0.000 1.022 387 V CB -0.374 31.159 31.823 -0.483 0.000 0.640 387 V HN 0.405 nan 8.190 nan 0.000 0.445 388 E N 0.381 120.395 120.200 -0.310 0.000 2.070 388 E HA -0.176 4.174 4.350 0.000 0.000 0.197 388 E C 2.508 178.980 176.600 -0.213 0.000 1.004 388 E CA 1.839 58.103 56.400 -0.227 0.000 0.805 388 E CB -0.675 28.931 29.700 -0.156 0.000 0.744 388 E HN 0.592 nan 8.360 nan 0.000 0.451 389 S N 0.193 115.759 115.700 -0.224 0.000 2.356 389 S HA -0.112 4.358 4.470 0.000 0.000 0.223 389 S C 2.047 176.544 174.600 -0.171 0.000 1.032 389 S CA 0.994 59.069 58.200 -0.208 0.000 1.005 389 S CB -0.287 62.759 63.200 -0.257 0.000 0.867 389 S HN 0.207 nan 8.310 nan 0.000 0.449 390 L N 1.033 122.146 121.223 -0.183 0.000 2.083 390 L HA -0.132 4.208 4.340 0.000 0.000 0.209 390 L C 2.458 179.312 176.870 -0.028 0.000 1.083 390 L CA 1.193 55.996 54.840 -0.061 0.000 0.752 390 L CB -0.433 41.638 42.059 0.021 0.000 0.899 390 L HN 0.251 nan 8.230 nan 0.000 0.433 391 K N -0.266 120.060 120.400 -0.124 0.000 2.026 391 K HA -0.181 4.139 4.320 0.000 0.000 0.208 391 K C 1.976 178.560 176.600 -0.027 0.000 1.048 391 K CA 1.095 57.356 56.287 -0.043 0.000 0.929 391 K CB -0.197 32.246 32.500 -0.095 0.000 0.713 391 K HN 0.065 nan 8.250 nan 0.000 0.439 392 L N 0.758 121.943 121.223 -0.063 0.000 2.187 392 L HA -0.113 4.227 4.340 0.000 0.000 0.213 392 L C 2.036 178.885 176.870 -0.036 0.000 1.100 392 L CA 1.620 56.428 54.840 -0.054 0.000 0.765 392 L CB -0.486 41.525 42.059 -0.080 0.000 0.904 392 L HN 0.262 nan 8.230 nan 0.000 0.437 393 M N -2.035 117.548 119.600 -0.028 0.000 2.558 393 M HA 0.126 4.606 4.480 0.000 0.000 0.255 393 M C 1.432 177.740 176.300 0.012 0.000 1.113 393 M CA 0.943 56.239 55.300 -0.008 0.000 1.097 393 M CB 0.029 32.636 32.600 0.011 0.000 1.426 393 M HN 0.409 nan 8.290 nan 0.000 0.488 394 G N 0.890 109.704 108.800 0.023 0.000 2.229 394 G HA2 -0.152 3.808 3.960 0.000 0.000 0.189 394 G HA3 -0.152 3.808 3.960 0.000 0.000 0.189 394 G C 0.116 175.050 174.900 0.057 0.000 1.000 394 G CA -0.700 44.418 45.100 0.031 0.000 0.663 394 G HN 0.373 nan 8.290 nan 0.000 0.493 395 I N 1.776 122.404 120.570 0.096 0.000 2.278 395 I HA 0.361 4.531 4.170 0.000 0.000 0.296 395 I C 1.474 177.741 176.117 0.249 0.000 1.121 395 I CA -0.183 61.210 61.300 0.155 0.000 1.267 395 I CB 0.648 38.783 38.000 0.225 0.000 1.447 395 I HN 0.138 nan 8.210 nan 0.000 0.509 396 R N 3.392 123.990 120.500 0.164 0.000 2.243 396 R HA 0.243 4.583 4.340 0.000 0.000 0.193 396 R C 1.959 178.337 176.300 0.130 0.000 0.933 396 R CA 0.313 56.524 56.100 0.186 0.000 1.105 396 R CB 0.053 30.413 30.300 0.100 0.000 1.169 396 R HN 0.470 nan 8.270 nan 0.000 0.599 397 M N 1.045 120.673 119.600 0.047 0.000 2.106 397 M HA -0.184 4.296 4.480 0.000 0.000 0.259 397 M C 2.140 178.394 176.300 -0.076 0.000 1.068 397 M CA 1.530 56.828 55.300 -0.005 0.000 1.100 397 M CB -0.403 32.188 32.600 -0.015 0.000 1.351 397 M HN 0.103 nan 8.290 nan 0.000 0.404 398 L N -0.002 121.115 121.223 -0.176 0.000 2.129 398 L HA -0.140 4.200 4.340 0.000 0.000 0.212 398 L C 1.258 177.776 176.870 -0.586 0.000 1.087 398 L CA 1.902 56.479 54.840 -0.439 0.000 0.757 398 L CB -0.478 41.179 42.059 -0.670 0.000 0.896 398 L HN 0.174 nan 8.230 nan 0.000 0.434 399 F N -0.951 118.994 119.950 -0.008 0.000 2.639 399 F HA 0.283 4.810 4.527 0.000 0.000 0.300 399 F C 0.546 176.336 175.800 -0.016 0.000 1.109 399 F CA -0.559 57.435 58.000 -0.009 0.000 1.335 399 F CB -0.092 38.911 39.000 0.005 0.000 1.014 399 F HN 0.015 nan 8.300 nan 0.000 0.537 400 D N 0.530 120.965 120.400 0.058 0.000 2.375 400 D HA 0.156 4.796 4.640 0.000 0.000 0.247 400 D C 0.795 177.092 176.300 -0.005 0.000 1.061 400 D CA -0.265 53.759 54.000 0.039 0.000 0.834 400 D CB 1.635 42.456 40.800 0.034 0.000 1.247 400 D HN 0.032 nan 8.370 nan 0.000 0.489 401 K N 1.813 122.212 120.400 -0.001 0.000 2.160 401 K HA -0.124 4.196 4.320 0.000 0.000 0.206 401 K C 1.136 177.724 176.600 -0.020 0.000 1.047 401 K CA 0.969 57.246 56.287 -0.017 0.000 0.930 401 K CB 0.137 32.636 32.500 -0.001 0.000 0.720 401 K HN 0.401 nan 8.250 nan 0.000 0.450 402 N N 0.717 119.410 118.700 -0.011 0.000 2.521 402 N HA -0.036 4.704 4.740 0.000 0.000 0.188 402 N C 0.697 176.193 175.510 -0.023 0.000 1.146 402 N CA 0.342 53.385 53.050 -0.012 0.000 0.893 402 N CB 0.124 38.609 38.487 -0.003 0.000 0.975 402 N HN 0.151 nan 8.380 nan 0.000 0.451 403 G N 0.838 109.616 108.800 -0.036 0.000 2.594 403 G HA2 -0.013 3.947 3.960 0.000 0.000 0.243 403 G HA3 -0.013 3.947 3.960 0.000 0.000 0.243 403 G C 0.009 174.872 174.900 -0.062 0.000 1.229 403 G CA -0.297 44.772 45.100 -0.052 0.000 0.843 403 G HN 0.125 nan 8.290 nan 0.000 0.578 404 N N 0.347 119.011 118.700 -0.060 0.000 2.462 404 N HA 0.314 5.054 4.740 0.000 0.000 0.242 404 N C 0.356 175.812 175.510 -0.090 0.000 1.010 404 N CA -0.240 52.772 53.050 -0.063 0.000 0.939 404 N CB 0.492 38.951 38.487 -0.046 0.000 1.127 404 N HN 0.314 nan 8.380 nan 0.000 0.509 405 M N 2.691 122.223 119.600 -0.113 0.000 2.876 405 M HA 0.279 4.759 4.480 0.000 0.000 0.367 405 M C 1.199 177.401 176.300 -0.164 0.000 1.242 405 M CA -0.424 54.778 55.300 -0.164 0.000 0.889 405 M CB 0.779 33.261 32.600 -0.198 0.000 1.353 405 M HN 0.520 nan 8.290 nan 0.000 0.511 406 A N 0.652 123.402 122.820 -0.117 0.000 2.032 406 A HA -0.059 4.261 4.320 0.000 0.000 0.221 406 A C 2.134 179.647 177.584 -0.118 0.000 1.165 406 A CA 2.162 54.142 52.037 -0.095 0.000 0.645 406 A CB -0.866 18.093 19.000 -0.068 0.000 0.807 406 A HN 0.673 nan 8.150 nan 0.000 0.453 407 G N -0.626 108.076 108.800 -0.162 0.000 2.484 407 G HA2 0.009 3.969 3.960 0.000 0.000 0.218 407 G HA3 0.009 3.969 3.960 0.000 0.000 0.218 407 G C 1.400 176.116 174.900 -0.308 0.000 1.130 407 G CA 0.940 45.934 45.100 -0.177 0.000 0.784 407 G HN 0.511 nan 8.290 nan 0.000 0.543 408 I N -0.720 119.572 120.570 -0.464 0.000 2.429 408 I HA 0.149 4.319 4.170 0.000 0.000 0.247 408 I C 1.091 177.084 176.117 -0.207 0.000 1.099 408 I CA 0.468 61.399 61.300 -0.615 0.000 1.422 408 I CB 0.288 37.856 38.000 -0.720 0.000 1.112 408 I HN 0.154 nan 8.210 nan 0.000 0.430 409 S N -0.583 115.035 115.700 -0.136 0.000 2.556 409 S HA 0.233 4.703 4.470 0.000 0.000 0.271 409 S C -0.359 174.232 174.600 -0.015 0.000 1.135 409 S CA -0.683 57.501 58.200 -0.027 0.000 0.858 409 S CB 1.497 64.718 63.200 0.034 0.000 1.114 409 S HN 0.084 nan 8.310 nan 0.000 0.468 410 D N 1.223 121.632 120.400 0.014 0.000 2.347 410 D HA 0.083 4.723 4.640 0.000 0.000 0.215 410 D C 0.282 176.600 176.300 0.030 0.000 0.976 410 D CA 0.792 54.797 54.000 0.009 0.000 0.884 410 D CB 0.282 41.086 40.800 0.007 0.000 0.915 410 D HN 0.431 nan 8.370 nan 0.000 0.526 411 Q N 0.283 120.129 119.800 0.077 0.000 2.193 411 Q HA 0.337 4.677 4.340 0.000 0.000 0.246 411 Q C 0.291 176.369 176.000 0.130 0.000 0.959 411 Q CA -0.364 55.521 55.803 0.137 0.000 0.904 411 Q CB 1.530 30.431 28.738 0.272 0.000 1.238 411 Q HN -0.022 nan 8.270 nan 0.000 0.469 412 R N 1.184 121.767 120.500 0.137 0.000 2.216 412 R HA 0.432 4.772 4.340 0.000 0.000 0.332 412 R C -0.228 176.087 176.300 0.024 0.000 1.056 412 R CA -0.112 56.024 56.100 0.060 0.000 0.901 412 R CB 0.287 30.616 30.300 0.048 0.000 1.039 412 R HN 0.464 nan 8.270 nan 0.000 0.456 413 I N 1.950 122.446 120.570 -0.123 0.000 2.493 413 I HA 0.384 4.554 4.170 0.000 0.000 0.298 413 I C 0.028 176.015 176.117 -0.217 0.000 0.998 413 I CA -0.836 60.268 61.300 -0.328 0.000 1.137 413 I CB 2.051 39.807 38.000 -0.407 0.000 1.310 413 I HN 0.532 nan 8.210 nan 0.000 0.445 414 A N 6.436 129.125 122.820 -0.218 0.000 2.271 414 A HA 0.653 4.973 4.320 0.000 0.000 0.317 414 A C -0.793 176.734 177.584 -0.096 0.000 1.245 414 A CA -0.423 51.547 52.037 -0.112 0.000 0.857 414 A CB 0.762 19.727 19.000 -0.059 0.000 1.175 414 A HN 0.600 nan 8.150 nan 0.000 0.512 415 I N 1.627 122.171 120.570 -0.045 0.000 2.312 415 I HA 0.510 4.680 4.170 0.000 0.000 0.290 415 I C -0.614 175.611 176.117 0.180 0.000 1.008 415 I CA -0.313 61.002 61.300 0.026 0.000 1.226 415 I CB 1.107 39.095 38.000 -0.019 0.000 1.371 415 I HN 0.534 nan 8.210 nan 0.000 0.468 416 D N 5.909 126.375 120.400 0.110 0.000 2.474 416 D HA 0.206 4.846 4.640 0.000 0.000 0.213 416 D C -0.520 175.828 176.300 0.081 0.000 1.120 416 D CA 0.393 54.454 54.000 0.102 0.000 0.836 416 D CB 0.571 41.386 40.800 0.026 0.000 1.019 416 D HN 0.380 nan 8.370 nan 0.000 0.507 417 L N 0.754 122.037 121.223 0.099 0.000 2.376 417 L HA 0.456 4.796 4.340 0.000 0.000 0.275 417 L C -1.737 175.268 176.870 0.227 0.000 0.987 417 L CA -0.796 54.111 54.840 0.111 0.000 0.828 417 L CB 1.616 43.690 42.059 0.023 0.000 1.249 417 L HN -0.124 nan 8.230 nan 0.000 0.409 418 F N 5.824 125.823 119.950 0.081 0.000 2.443 418 F HA 0.423 4.950 4.527 0.000 0.000 0.369 418 F C -0.127 175.746 175.800 0.121 0.000 1.090 418 F CA -0.985 57.090 58.000 0.123 0.000 1.129 418 F CB 0.534 39.617 39.000 0.139 0.000 1.367 418 F HN 0.562 nan 8.300 nan 0.000 0.465 419 K N 4.569 125.280 120.400 0.518 0.000 2.339 419 K HA 0.100 4.420 4.320 0.000 0.000 0.286 419 K C -1.444 175.449 176.600 0.489 0.000 1.050 419 K CA -0.156 56.353 56.287 0.370 0.000 0.956 419 K CB 0.481 33.110 32.500 0.215 0.000 0.990 419 K HN 0.714 nan 8.250 nan 0.000 0.475 420 H N 3.273 122.490 119.070 0.244 0.000 2.887 420 H HA 0.168 4.724 4.556 0.000 0.000 0.300 420 H C -1.553 173.865 175.328 0.149 0.000 1.038 420 H CA -0.525 55.650 56.048 0.212 0.000 1.352 420 H CB 0.911 30.728 29.762 0.093 0.000 1.473 420 H HN 0.482 nan 8.280 nan 0.000 0.503 421 Q N 4.417 124.131 119.800 -0.143 0.000 2.363 421 Q HA 0.419 4.759 4.340 0.000 0.000 0.265 421 Q C -0.953 174.992 176.000 -0.091 0.000 1.032 421 Q CA -0.786 54.954 55.803 -0.106 0.000 0.746 421 Q CB 1.287 30.017 28.738 -0.013 0.000 1.237 421 Q HN 0.955 nan 8.270 nan 0.000 0.475 422 G N 1.734 110.516 108.800 -0.030 0.000 2.420 422 G HA2 0.673 4.633 3.960 0.000 0.000 0.331 422 G HA3 0.673 4.633 3.960 0.000 0.000 0.331 422 G C -0.962 174.170 174.900 0.387 0.000 1.168 422 G CA -0.215 45.006 45.100 0.202 0.000 0.936 422 G HN 0.439 nan 8.290 nan 0.000 0.479 423 T N 1.056 115.807 114.554 0.328 0.000 2.881 423 T HA 0.570 4.920 4.350 0.000 0.000 0.290 423 T C -0.886 173.670 174.700 -0.240 0.000 1.000 423 T CA -0.221 61.905 62.100 0.044 0.000 0.978 423 T CB 1.488 70.395 68.868 0.065 0.000 0.997 423 T HN 0.560 nan 8.240 nan 0.000 0.443 424 I N 1.976 122.227 120.570 -0.532 0.000 2.619 424 I HA 0.585 4.755 4.170 0.000 0.000 0.292 424 I C -1.157 174.633 176.117 -0.545 0.000 1.100 424 I CA -0.297 60.626 61.300 -0.628 0.000 1.043 424 I CB 1.993 39.481 38.000 -0.853 0.000 1.239 424 I HN 0.527 nan 8.210 nan 0.000 0.420 425 T N 6.390 120.616 114.554 -0.547 0.000 2.792 425 T HA 0.533 4.883 4.350 0.000 0.000 0.280 425 T C -0.917 173.465 174.700 -0.530 0.000 0.990 425 T CA -0.415 61.400 62.100 -0.476 0.000 0.960 425 T CB 1.735 70.395 68.868 -0.346 0.000 0.939 425 T HN 0.276 nan 8.240 nan 0.000 0.439 426 V N 5.311 124.838 119.914 -0.645 0.000 2.407 426 V HA 0.563 4.683 4.120 0.000 0.000 0.291 426 V C -0.449 175.434 176.094 -0.351 0.000 1.018 426 V CA -0.865 61.090 62.300 -0.576 0.000 0.842 426 V CB 1.139 32.329 31.823 -1.056 0.000 0.996 426 V HN 1.031 nan 8.190 nan 0.000 0.426 427 N N 2.905 121.519 118.700 -0.144 0.000 3.387 427 N HA 0.367 5.107 4.740 0.000 0.000 0.322 427 N C 0.572 176.160 175.510 0.131 0.000 1.588 427 N CA -0.774 52.237 53.050 -0.065 0.000 0.778 427 N CB 0.588 39.031 38.487 -0.074 0.000 1.883 427 N HN 0.333 nan 8.380 nan 0.000 0.628 428 E N -0.730 119.533 120.200 0.106 0.000 2.511 428 E HA -0.013 4.337 4.350 0.000 0.000 0.196 428 E C -0.713 176.144 176.600 0.429 0.000 1.066 428 E CA 0.348 56.919 56.400 0.285 0.000 0.871 428 E CB -0.455 29.362 29.700 0.194 0.000 0.863 428 E HN 0.688 nan 8.360 nan 0.000 0.520 429 E N 0.798 121.158 120.200 0.266 0.000 2.415 429 E HA 0.353 4.703 4.350 0.000 0.000 0.263 429 E C 0.034 176.800 176.600 0.277 0.000 0.995 429 E CA 0.583 57.101 56.400 0.196 0.000 0.915 429 E CB 0.734 30.466 29.700 0.054 0.000 0.951 429 E HN 0.361 nan 8.360 nan 0.000 0.449 430 G N 1.133 110.087 108.800 0.256 0.000 2.523 430 G HA2 0.171 4.131 3.960 0.000 0.000 0.291 430 G HA3 0.171 4.131 3.960 0.000 0.000 0.291 430 G C 0.510 175.527 174.900 0.194 0.000 1.450 430 G CA -0.128 45.145 45.100 0.288 0.000 0.790 430 G HN 0.471 nan 8.290 nan 0.000 0.496 431 T N -1.553 113.107 114.554 0.177 0.000 2.371 431 T HA 0.131 4.481 4.350 0.000 0.000 0.235 431 T C 0.871 175.635 174.700 0.107 0.000 1.379 431 T CA 1.972 64.146 62.100 0.123 0.000 1.284 431 T CB -0.374 68.563 68.868 0.114 0.000 0.867 431 T HN 0.844 nan 8.240 nan 0.000 0.390 432 Q N -2.080 117.778 119.800 0.097 0.000 2.973 432 Q HA 0.425 4.765 4.340 0.000 0.000 0.313 432 Q C -0.178 175.848 176.000 0.044 0.000 0.860 432 Q CA -0.337 55.508 55.803 0.071 0.000 0.780 432 Q CB 0.905 29.676 28.738 0.056 0.000 1.485 432 Q HN 0.887 nan 8.270 nan 0.000 0.453 433 A N 0.285 123.124 122.820 0.031 0.000 5.395 433 A HA -0.313 4.007 4.320 0.000 0.000 0.332 433 A C 0.133 177.709 177.584 -0.014 0.000 1.754 433 A CA 3.755 55.798 52.037 0.009 0.000 0.716 433 A CB -2.516 16.487 19.000 0.006 0.000 1.411 433 A HN 2.315 nan 8.150 nan 0.000 0.398 434 T N -4.430 110.107 114.554 -0.028 0.000 3.971 434 T HA 0.283 4.633 4.350 0.000 0.000 0.375 434 T C 0.743 175.407 174.700 -0.060 0.000 0.759 434 T CA 1.251 63.314 62.100 -0.062 0.000 2.045 434 T CB -3.130 65.677 68.868 -0.103 0.000 1.801 434 T HN 2.765 nan 8.240 nan 0.000 0.877 435 T N 0.631 115.160 114.554 -0.041 0.000 0.872 435 T HA -0.058 4.292 4.350 0.000 0.000 0.740 435 T C 1.058 175.739 174.700 -0.032 0.000 0.992 435 T CA 0.559 62.639 62.100 -0.033 0.000 3.865 435 T CB -0.020 68.827 68.868 -0.035 0.000 2.191 435 T HN 1.438 nan 8.240 nan 0.000 0.395 436 V N 4.712 124.614 119.914 -0.019 0.000 2.443 436 V HA 0.166 4.286 4.120 0.000 0.000 0.326 436 V C 1.643 177.729 176.094 -0.013 0.000 1.580 436 V CA 0.064 62.355 62.300 -0.014 0.000 1.629 436 V CB -0.816 31.004 31.823 -0.005 0.000 1.471 436 V HN 1.164 nan 8.190 nan 0.000 0.532 437 T N -0.515 114.028 114.554 -0.018 0.000 2.616 437 T HA 0.285 4.635 4.350 0.000 0.000 0.327 437 T C 0.227 174.922 174.700 -0.009 0.000 1.049 437 T CA 0.733 62.825 62.100 -0.014 0.000 1.022 437 T CB 1.408 70.266 68.868 -0.018 0.000 1.009 437 T HN 0.766 nan 8.240 nan 0.000 0.535 438 T N 0.054 114.605 114.554 -0.005 0.000 3.738 438 T HA 0.387 4.737 4.350 0.000 0.000 0.427 438 T C -0.869 173.833 174.700 0.003 0.000 1.072 438 T CA -0.244 61.855 62.100 -0.002 0.000 1.040 438 T CB -0.610 68.256 68.868 -0.004 0.000 1.331 438 T HN 0.772 nan 8.240 nan 0.000 0.428 439 V N 4.215 124.134 119.914 0.009 0.000 5.994 439 V HA 0.912 5.032 4.120 0.000 0.000 0.290 439 V C 1.830 177.940 176.094 0.026 0.000 1.597 439 V CA 0.285 62.596 62.300 0.019 0.000 0.696 439 V CB 0.440 32.280 31.823 0.028 0.000 1.436 439 V HN 0.908 nan 8.190 nan 0.000 0.409 440 G N -0.995 107.836 108.800 0.051 0.000 2.756 440 G HA2 0.184 4.144 3.960 0.000 0.000 0.203 440 G HA3 0.184 4.144 3.960 0.000 0.000 0.203 440 G C -0.035 174.922 174.900 0.095 0.000 2.015 440 G CA -0.064 45.078 45.100 0.069 0.000 0.835 440 G HN 0.302 nan 8.290 nan 0.000 0.648 441 F N 1.761 121.707 119.950 -0.006 0.000 2.395 441 F HA 0.111 4.638 4.527 0.000 0.000 0.421 441 F C 0.371 176.167 175.800 -0.006 0.000 0.942 441 F CA 0.674 58.671 58.000 -0.006 0.000 1.107 441 F CB 0.208 39.205 39.000 -0.006 0.000 0.895 441 F HN 0.128 nan 8.300 nan 0.000 0.522 442 M N 10.182 129.411 119.600 -0.618 0.000 2.150 442 M HA 0.338 4.818 4.480 0.000 0.000 0.255 442 M C -2.680 173.297 176.300 -0.538 0.000 0.963 442 M CA -1.713 53.323 55.300 -0.440 0.000 1.033 442 M CB 1.234 33.712 32.600 -0.204 0.000 2.007 442 M HN 0.274 nan 8.290 nan 0.000 0.462 443 P HA 0.126 nan 4.420 nan 0.000 0.269 443 P C -0.107 177.072 177.300 -0.201 0.000 1.209 443 P CA -0.195 62.695 63.100 -0.350 0.000 0.776 443 P CB 0.870 32.449 31.700 -0.201 0.000 0.876 444 L N 0.567 121.703 121.223 -0.146 0.000 2.645 444 L HA 0.030 4.370 4.340 0.000 0.000 0.234 444 L C 1.448 178.278 176.870 -0.067 0.000 1.165 444 L CA 0.012 54.793 54.840 -0.099 0.000 0.944 444 L CB -0.485 41.524 42.059 -0.083 0.000 1.149 444 L HN 0.429 nan 8.230 nan 0.000 0.446 445 S N -1.842 113.822 115.700 -0.061 0.000 2.655 445 S HA 0.236 4.706 4.470 0.000 0.000 0.265 445 S C 0.498 175.075 174.600 -0.038 0.000 1.240 445 S CA -0.638 57.537 58.200 -0.042 0.000 0.986 445 S CB 0.798 63.978 63.200 -0.033 0.000 0.985 445 S HN 0.075 nan 8.310 nan 0.000 0.562 446 T N 2.358 116.894 114.554 -0.029 0.000 2.946 446 T HA 0.128 4.478 4.350 0.000 0.000 0.311 446 T C 0.334 175.021 174.700 -0.022 0.000 1.063 446 T CA 0.183 62.268 62.100 -0.024 0.000 1.139 446 T CB 0.066 68.922 68.868 -0.021 0.000 0.994 446 T HN 0.616 nan 8.240 nan 0.000 0.547 447 Q N 0.718 120.508 119.800 -0.017 0.000 2.249 447 Q HA 0.465 4.805 4.340 0.000 0.000 0.226 447 Q C -0.036 175.963 176.000 -0.001 0.000 0.983 447 Q CA -0.771 55.026 55.803 -0.011 0.000 0.930 447 Q CB 1.085 29.817 28.738 -0.009 0.000 1.193 447 Q HN 0.502 nan 8.270 nan 0.000 0.508 448 V N 2.140 122.059 119.914 0.008 0.000 2.421 448 V HA 0.165 4.285 4.120 0.000 0.000 0.271 448 V C -0.699 175.419 176.094 0.040 0.000 1.031 448 V CA 0.540 62.852 62.300 0.020 0.000 1.032 448 V CB -0.349 31.493 31.823 0.030 0.000 1.009 448 V HN 0.577 nan 8.190 nan 0.000 0.477 449 R N 5.280 125.801 120.500 0.035 0.000 2.725 449 R HA 0.415 4.755 4.340 0.000 0.000 0.277 449 R C -1.639 174.698 176.300 0.063 0.000 0.987 449 R CA -0.682 55.455 56.100 0.061 0.000 0.901 449 R CB 2.455 32.777 30.300 0.037 0.000 1.207 449 R HN 0.665 nan 8.270 nan 0.000 0.463 450 F N 1.598 121.529 119.950 -0.032 0.000 2.332 450 F HA 0.304 4.831 4.527 0.000 0.000 0.368 450 F C -0.513 175.232 175.800 -0.092 0.000 1.110 450 F CA -0.155 57.807 58.000 -0.063 0.000 1.087 450 F CB 1.407 40.358 39.000 -0.081 0.000 1.235 450 F HN 0.259 nan 8.300 nan 0.000 0.470 451 T N 6.042 120.512 114.554 -0.140 0.000 2.753 451 T HA 0.291 4.641 4.350 0.000 0.000 0.297 451 T C -0.223 174.390 174.700 -0.144 0.000 0.981 451 T CA -0.445 61.592 62.100 -0.106 0.000 0.956 451 T CB 0.819 69.615 68.868 -0.120 0.000 0.936 451 T HN 0.247 nan 8.240 nan 0.000 0.463 452 V N 5.162 125.026 119.914 -0.083 0.000 2.162 452 V HA 0.180 4.300 4.120 0.000 0.000 0.255 452 V C 0.621 176.659 176.094 -0.093 0.000 1.304 452 V CA -0.484 61.730 62.300 -0.143 0.000 1.198 452 V CB -0.439 31.186 31.823 -0.329 0.000 1.333 452 V HN 0.902 nan 8.190 nan 0.000 0.493 453 D N 2.175 122.470 120.400 -0.175 0.000 2.571 453 D HA 0.184 4.824 4.640 0.000 0.000 0.239 453 D C 0.453 176.225 176.300 -0.880 0.000 1.267 453 D CA -0.335 53.478 54.000 -0.312 0.000 0.823 453 D CB 0.523 41.220 40.800 -0.171 0.000 1.056 453 D HN 0.433 nan 8.370 nan 0.000 0.494 454 R N -0.184 119.899 120.500 -0.695 0.000 2.799 454 R HA 0.488 4.828 4.340 0.000 0.000 0.270 454 R C -2.957 173.345 176.300 0.003 0.000 1.010 454 R CA -2.131 53.602 56.100 -0.612 0.000 0.916 454 R CB 1.234 31.390 30.300 -0.239 0.000 1.228 454 R HN -0.166 nan 8.270 nan 0.000 0.469 455 P HA -0.081 nan 4.420 nan 0.000 0.261 455 P C -1.184 176.336 177.300 0.367 0.000 1.173 455 P CA 0.682 64.002 63.100 0.366 0.000 0.760 455 P CB 0.159 31.985 31.700 0.210 0.000 0.783 456 F N 1.278 121.341 119.950 0.189 0.000 2.664 456 F HA 0.707 5.234 4.527 0.000 0.000 0.317 456 F C -1.619 174.288 175.800 0.179 0.000 1.108 456 F CA -1.482 56.611 58.000 0.155 0.000 0.957 456 F CB 1.040 40.140 39.000 0.166 0.000 1.365 456 F HN -0.041 nan 8.300 nan 0.000 0.475 457 L N 1.956 123.368 121.223 0.315 0.000 2.322 457 L HA 0.690 5.030 4.340 0.000 0.000 0.269 457 L C -1.098 176.043 176.870 0.451 0.000 1.012 457 L CA -1.052 53.904 54.840 0.194 0.000 0.815 457 L CB 2.074 44.175 42.059 0.070 0.000 1.295 457 L HN 0.828 nan 8.230 nan 0.000 0.438 458 F N 0.743 120.820 119.950 0.212 0.000 2.591 458 F HA 0.735 5.262 4.527 0.000 0.000 0.309 458 F C -1.802 174.151 175.800 0.255 0.000 1.098 458 F CA -1.124 57.056 58.000 0.300 0.000 0.937 458 F CB 1.164 40.419 39.000 0.425 0.000 1.250 458 F HN 0.016 nan 8.300 nan 0.000 0.447 459 L N 4.664 126.100 121.223 0.356 0.000 2.362 459 L HA 0.572 4.912 4.340 0.000 0.000 0.275 459 L C -0.584 176.465 176.870 0.300 0.000 0.998 459 L CA -1.139 53.824 54.840 0.205 0.000 0.820 459 L CB 1.855 44.089 42.059 0.291 0.000 1.270 459 L HN 0.701 nan 8.230 nan 0.000 0.415 460 I N 3.742 124.409 120.570 0.162 0.000 2.354 460 I HA 0.339 4.509 4.170 0.000 0.000 0.286 460 I C -1.019 175.067 176.117 -0.051 0.000 1.007 460 I CA -0.607 60.823 61.300 0.215 0.000 1.167 460 I CB 0.970 39.174 38.000 0.339 0.000 1.320 460 I HN 0.432 nan 8.210 nan 0.000 0.458 461 Y N 4.039 124.403 120.300 0.106 0.000 2.446 461 Y HA 0.333 4.883 4.550 0.000 0.000 0.338 461 Y C 0.456 176.358 175.900 0.004 0.000 1.055 461 Y CA -0.649 57.471 58.100 0.034 0.000 1.101 461 Y CB 1.615 40.117 38.460 0.069 0.000 1.221 461 Y HN 0.412 nan 8.280 nan 0.000 0.460 462 E N 2.828 123.106 120.200 0.129 0.000 2.081 462 E HA 0.029 4.379 4.350 0.000 0.000 0.281 462 E C 0.599 177.256 176.600 0.095 0.000 0.986 462 E CA 0.007 56.428 56.400 0.034 0.000 0.796 462 E CB 0.415 30.065 29.700 -0.082 0.000 1.085 462 E HN 0.864 nan 8.360 nan 0.000 0.398 463 H N 5.563 124.657 119.070 0.040 0.000 2.289 463 H HA -0.187 4.369 4.556 0.000 0.000 0.296 463 H C 1.841 177.173 175.328 0.006 0.000 1.091 463 H CA 2.360 58.428 56.048 0.032 0.000 1.274 463 H CB 0.361 30.148 29.762 0.043 0.000 1.364 463 H HN 0.514 nan 8.280 nan 0.000 0.490 464 R N -0.039 120.532 120.500 0.118 0.000 2.091 464 R HA -0.110 4.230 4.340 0.000 0.000 0.238 464 R C 2.222 178.500 176.300 -0.037 0.000 1.136 464 R CA 2.246 58.377 56.100 0.052 0.000 0.959 464 R CB -0.200 30.132 30.300 0.052 0.000 0.856 464 R HN 0.493 nan 8.270 nan 0.000 0.437 465 T N -3.474 111.051 114.554 -0.048 0.000 3.060 465 T HA 0.168 4.518 4.350 0.000 0.000 0.249 465 T C 0.596 175.261 174.700 -0.058 0.000 1.079 465 T CA 0.372 62.436 62.100 -0.060 0.000 1.013 465 T CB 0.377 69.206 68.868 -0.064 0.000 0.975 465 T HN 0.177 nan 8.240 nan 0.000 0.518 466 S N -0.193 115.477 115.700 -0.050 0.000 3.635 466 S HA -0.174 4.296 4.470 0.000 0.000 0.328 466 S C 0.488 175.174 174.600 0.143 0.000 1.135 466 S CA 0.475 58.674 58.200 -0.002 0.000 0.942 466 S CB -2.709 60.449 63.200 -0.070 0.000 0.930 466 S HN 0.921 nan 8.310 nan 0.000 0.512 467 C N 2.141 121.498 119.300 0.094 0.000 2.482 467 C HA 0.570 5.031 4.460 0.000 0.000 0.378 467 C C 0.664 175.633 174.990 -0.035 0.000 1.284 467 C CA -0.686 58.347 59.018 0.026 0.000 1.826 467 C CB -0.444 27.260 27.740 -0.060 0.000 2.473 467 C HN 0.553 nan 8.230 nan 0.000 0.562 468 L N 7.926 129.049 121.223 -0.166 0.000 2.385 468 L HA 0.253 4.593 4.340 0.000 0.000 0.285 468 L C 0.587 177.203 176.870 -0.422 0.000 1.125 468 L CA 0.219 54.754 54.840 -0.509 0.000 0.890 468 L CB 0.148 41.895 42.059 -0.520 0.000 1.251 468 L HN 0.723 nan 8.230 nan 0.000 0.445 469 L N 5.141 126.070 121.223 -0.491 0.000 2.023 469 L HA 0.136 4.476 4.340 0.000 0.000 0.205 469 L C 0.297 176.536 176.870 -1.052 0.000 1.073 469 L CA 1.549 55.922 54.840 -0.778 0.000 0.745 469 L CB -0.683 40.847 42.059 -0.882 0.000 0.900 469 L HN 0.414 nan 8.230 nan 0.000 0.435 470 F N -2.074 117.740 119.950 -0.226 0.000 2.613 470 F HA 0.610 5.137 4.527 0.000 0.000 0.314 470 F C -0.073 175.589 175.800 -0.231 0.000 1.075 470 F CA -0.963 56.918 58.000 -0.198 0.000 0.945 470 F CB 1.625 40.637 39.000 0.021 0.000 1.310 470 F HN -0.238 nan 8.300 nan 0.000 0.467 471 M N 1.320 120.855 119.600 -0.110 0.000 2.371 471 M HA 0.833 5.313 4.480 0.000 0.000 0.287 471 M C -1.339 174.720 176.300 -0.402 0.000 1.149 471 M CA -0.014 55.111 55.300 -0.293 0.000 0.929 471 M CB 2.495 34.965 32.600 -0.216 0.000 1.683 471 M HN 0.784 nan 8.290 nan 0.000 0.470 472 G N 2.679 110.989 108.800 -0.817 0.000 2.649 472 G HA2 0.635 4.595 3.960 0.000 0.000 0.290 472 G HA3 0.635 4.595 3.960 0.000 0.000 0.290 472 G C -2.389 172.330 174.900 -0.301 0.000 1.426 472 G CA -0.863 43.937 45.100 -0.501 0.000 0.794 472 G HN 0.790 nan 8.290 nan 0.000 0.483 473 R N 0.249 120.765 120.500 0.027 0.000 2.532 473 R HA 0.553 4.893 4.340 0.000 0.000 0.297 473 R C -1.756 174.474 176.300 -0.116 0.000 0.984 473 R CA -0.477 55.618 56.100 -0.007 0.000 0.884 473 R CB 2.094 32.462 30.300 0.114 0.000 1.182 473 R HN 0.327 nan 8.270 nan 0.000 0.442 474 V N 4.863 124.491 119.914 -0.478 0.000 2.294 474 V HA 0.314 4.434 4.120 0.000 0.000 0.272 474 V C 0.871 176.744 176.094 -0.369 0.000 1.027 474 V CA -0.004 61.903 62.300 -0.656 0.000 0.823 474 V CB 0.944 31.911 31.823 -1.426 0.000 1.030 474 V HN 0.955 nan 8.190 nan 0.000 0.457 475 A N 4.245 126.982 122.820 -0.139 0.000 2.095 475 A HA 0.233 4.553 4.320 0.000 0.000 0.212 475 A C 0.945 178.569 177.584 0.067 0.000 1.162 475 A CA 0.503 52.568 52.037 0.047 0.000 0.753 475 A CB 0.053 19.103 19.000 0.083 0.000 0.840 475 A HN 0.641 nan 8.150 nan 0.000 0.468 476 N N -0.810 117.808 118.700 -0.137 0.000 2.747 476 N HA 0.156 4.896 4.740 0.000 0.000 0.262 476 N C -2.843 172.467 175.510 -0.333 0.000 1.261 476 N CA -1.173 51.739 53.050 -0.230 0.000 0.809 476 N CB 1.577 40.044 38.487 -0.033 0.000 1.450 476 N HN -0.113 nan 8.380 nan 0.000 0.560 477 P HA -0.080 nan 4.420 nan 0.000 0.231 477 P C 0.844 178.054 177.300 -0.149 0.000 1.158 477 P CA 0.813 63.712 63.100 -0.335 0.000 0.763 477 P CB 0.237 31.707 31.700 -0.383 0.000 0.805 478 S N -1.921 113.691 115.700 -0.146 0.000 2.527 478 S HA 0.101 4.571 4.470 0.000 0.000 0.222 478 S C 1.070 175.649 174.600 -0.034 0.000 0.985 478 S CA -0.302 57.859 58.200 -0.064 0.000 0.921 478 S CB -0.258 62.914 63.200 -0.046 0.000 0.772 478 S HN 0.094 nan 8.310 nan 0.000 0.529 479 R N 1.300 121.778 120.500 -0.036 0.000 2.856 479 R HA 0.635 4.975 4.340 0.000 0.000 0.258 479 R C 0.003 176.302 176.300 -0.002 0.000 1.066 479 R CA -0.276 55.820 56.100 -0.007 0.000 1.045 479 R CB 1.533 31.842 30.300 0.014 0.000 1.178 479 R HN 0.381 nan 8.270 nan 0.000 0.499 480 S N 0.000 115.706 115.700 0.011 0.000 2.498 480 S HA 0.000 4.470 4.470 0.000 0.000 0.327 480 S CA 0.000 58.209 58.200 0.015 0.000 1.107 480 S CB 0.000 63.204 63.200 0.006 0.000 0.593 480 S HN 0.000 nan 8.310 nan 0.000 0.517