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 2vgg_1_A DATA FIRST_RESID 64 DATA SEQUENCE AMADTFLEHL CLLDIDSEPV AARSTSIIAT IGPASRSVER LKEMIKAGMN DATA SEQUENCE IARLNFSHGS HEYHAESIAN VREAVESFAG SPLSYRPVAI ALDTKGPEIR DATA SEQUENCE TGILQGGPES EVELVKGSQV LVTVDPAFRT RGNANTVWVD YPNIVRVVPV DATA SEQUENCE GGRIYIDDGL ISLVVQXXXX EGLVTQVENG GVLGSRKGVN LPGAQVDLPG DATA SEQUENCE LSEQDVRDLR FGVEHGVDIV FASFVRKASD VAAVRAALGP EGHGIKIISK DATA SEQUENCE IENHEGVKRF DEILEVSDGI MVARGDLGIE IPAEKVFLAQ KMMIGRCNLA DATA SEQUENCE GKPVVCATQM LESMITKPRP TRAETSDVAN AVLDGADCIM LSGETAKGNF DATA SEQUENCE PVEAVKMQHA IAREAEAAVY HRQLFEELRR AAPLSRDPTE VTAIGAVEAA DATA SEQUENCE FKCCAAAIIV LTTTGHSAQL LSRYRPRAAV IAVTRSAQAA RQVHLCRGVF DATA SEQUENCE PLLYREPPEA IWADDVDRRV QFGIESGKLR GFLRVGDLVI VVTGWRPGSG DATA SEQUENCE YTNIMRVLSI 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 64 A HA 0.000 nan 4.320 nan 0.000 0.244 64 A C 0.000 177.797 177.584 0.355 0.000 1.274 64 A CA 0.000 52.276 52.037 0.398 0.000 0.836 64 A CB 0.000 19.215 19.000 0.358 0.000 0.831 65 M N 0.407 120.156 119.600 0.248 0.000 2.371 65 M HA 0.399 4.878 4.480 -0.002 0.000 0.246 65 M C 0.889 177.306 176.300 0.196 0.000 1.103 65 M CA 0.513 55.929 55.300 0.194 0.000 1.010 65 M CB -0.420 32.255 32.600 0.124 0.000 1.457 65 M HN 0.501 nan 8.290 nan 0.000 0.486 66 A N 1.351 124.306 122.820 0.226 0.000 2.407 66 A HA 0.143 4.462 4.320 -0.002 0.000 0.248 66 A C 0.762 178.490 177.584 0.241 0.000 1.082 66 A CA -0.164 51.964 52.037 0.151 0.000 0.785 66 A CB 0.417 19.439 19.000 0.037 0.000 1.020 66 A HN 0.284 nan 8.150 nan 0.000 0.489 67 D N 0.021 120.518 120.400 0.161 0.000 2.269 67 D HA -0.009 4.630 4.640 -0.002 0.000 0.208 67 D C 0.995 177.438 176.300 0.237 0.000 0.963 67 D CA 1.911 56.018 54.000 0.178 0.000 0.864 67 D CB 0.091 40.950 40.800 0.098 0.000 0.936 67 D HN 0.760 nan 8.370 nan 0.000 0.505 68 T N -3.640 111.021 114.554 0.178 0.000 2.858 68 T HA 0.313 4.662 4.350 -0.002 0.000 0.285 68 T C 0.728 175.455 174.700 0.045 0.000 1.052 68 T CA -0.883 61.327 62.100 0.183 0.000 1.009 68 T CB 1.121 70.056 68.868 0.112 0.000 1.241 68 T HN -0.096 nan 8.240 nan 0.000 0.542 69 F N -0.022 119.908 119.950 -0.034 0.000 2.187 69 F HA 0.092 4.618 4.527 -0.002 0.000 0.295 69 F C 1.976 177.724 175.800 -0.088 0.000 1.091 69 F CA 0.496 58.421 58.000 -0.125 0.000 1.308 69 F CB -0.085 38.937 39.000 0.037 0.000 1.030 69 F HN 0.465 nan 8.300 nan 0.000 0.487 70 L N 1.275 122.457 121.223 -0.067 0.000 1.944 70 L HA -0.286 4.053 4.340 -0.002 0.000 0.218 70 L C 2.330 179.076 176.870 -0.208 0.000 1.075 70 L CA 2.373 57.114 54.840 -0.166 0.000 0.767 70 L CB -1.280 40.750 42.059 -0.047 0.000 0.890 70 L HN 0.309 nan 8.230 nan 0.000 0.434 71 E N -1.593 118.533 120.200 -0.122 0.000 2.095 71 E HA -0.420 3.929 4.350 -0.002 0.000 0.212 71 E C 2.186 178.669 176.600 -0.195 0.000 1.044 71 E CA 1.866 58.194 56.400 -0.119 0.000 0.857 71 E CB -0.291 29.377 29.700 -0.054 0.000 0.764 71 E HN 0.707 nan 8.360 nan 0.000 0.462 72 H N 0.503 119.341 119.070 -0.386 0.000 2.261 72 H HA -0.212 4.343 4.556 -0.002 0.000 0.290 72 H C 2.136 177.238 175.328 -0.377 0.000 1.081 72 H CA 2.491 58.242 56.048 -0.496 0.000 1.196 72 H CB -0.699 28.494 29.762 -0.948 0.000 1.350 72 H HN 0.158 nan 8.280 nan 0.000 0.498 73 L N -0.535 120.301 121.223 -0.645 0.000 1.991 73 L HA -0.352 3.987 4.340 -0.002 0.000 0.221 73 L C 2.851 179.487 176.870 -0.391 0.000 1.079 73 L CA 1.959 56.457 54.840 -0.569 0.000 0.778 73 L CB -1.050 40.702 42.059 -0.512 0.000 0.893 73 L HN 0.522 nan 8.230 nan 0.000 0.437 74 C N -0.305 118.818 119.300 -0.294 0.000 2.399 74 C HA -0.134 4.325 4.460 -0.002 0.000 0.296 74 C C 2.319 177.202 174.990 -0.178 0.000 1.415 74 C CA 0.477 59.376 59.018 -0.197 0.000 1.798 74 C CB -1.209 26.443 27.740 -0.147 0.000 1.802 74 C HN 0.451 nan 8.230 nan 0.000 0.549 75 L N -0.486 120.600 121.223 -0.229 0.000 2.808 75 L HA 0.267 4.606 4.340 -0.002 0.000 0.246 75 L C 0.360 177.123 176.870 -0.178 0.000 1.153 75 L CA -0.024 54.712 54.840 -0.172 0.000 0.956 75 L CB -0.084 41.894 42.059 -0.136 0.000 1.270 75 L HN 0.268 nan 8.230 nan 0.000 0.528 76 L N 1.596 122.678 121.223 -0.235 0.000 2.562 76 L HA 0.002 4.341 4.340 -0.002 0.000 0.271 76 L C -0.062 176.745 176.870 -0.105 0.000 1.167 76 L CA 0.448 55.181 54.840 -0.178 0.000 0.917 76 L CB 0.114 42.054 42.059 -0.198 0.000 1.187 76 L HN 0.045 nan 8.230 nan 0.000 0.482 77 D N 3.481 123.840 120.400 -0.068 0.000 2.217 77 D HA 0.233 4.871 4.640 -0.002 0.000 0.243 77 D C 0.778 177.060 176.300 -0.031 0.000 1.054 77 D CA -0.553 53.421 54.000 -0.044 0.000 0.838 77 D CB 1.675 42.458 40.800 -0.029 0.000 1.162 77 D HN 0.453 nan 8.370 nan 0.000 0.472 78 I N -0.254 120.299 120.570 -0.028 0.000 3.428 78 I HA 0.139 4.307 4.170 -0.002 0.000 0.286 78 I C 0.200 176.310 176.117 -0.011 0.000 1.287 78 I CA 0.417 61.705 61.300 -0.020 0.000 1.396 78 I CB 0.234 38.221 38.000 -0.022 0.000 1.062 78 I HN 0.012 nan 8.210 nan 0.000 0.471 79 D N 0.819 121.213 120.400 -0.009 0.000 2.369 79 D HA 0.064 4.703 4.640 -0.002 0.000 0.211 79 D C 0.774 177.075 176.300 0.002 0.000 1.077 79 D CA 0.330 54.328 54.000 -0.003 0.000 0.842 79 D CB 0.494 41.291 40.800 -0.004 0.000 0.947 79 D HN 0.171 nan 8.370 nan 0.000 0.509 80 S N 1.948 117.649 115.700 0.002 0.000 3.024 80 S HA -0.004 4.464 4.470 -0.002 0.000 0.316 80 S C 0.195 174.805 174.600 0.016 0.000 1.197 80 S CA -0.439 57.767 58.200 0.011 0.000 1.097 80 S CB -0.246 62.962 63.200 0.012 0.000 1.471 80 S HN -0.070 nan 8.310 nan 0.000 0.543 81 E N 4.793 125.003 120.200 0.017 0.000 2.558 81 E HA 0.116 4.464 4.350 -0.002 0.000 0.255 81 E C -1.951 174.665 176.600 0.027 0.000 0.968 81 E CA -1.715 54.697 56.400 0.020 0.000 0.939 81 E CB -0.205 29.507 29.700 0.020 0.000 0.921 81 E HN 0.452 nan 8.360 nan 0.000 0.477 82 P HA 0.085 nan 4.420 nan 0.000 0.269 82 P C -0.685 176.638 177.300 0.038 0.000 1.215 82 P CA -0.191 62.930 63.100 0.034 0.000 0.780 82 P CB 0.660 32.373 31.700 0.023 0.000 0.898 83 V N 1.463 121.404 119.914 0.044 0.000 2.610 83 V HA 0.645 4.764 4.120 -0.002 0.000 0.288 83 V C -1.012 175.111 176.094 0.049 0.000 1.055 83 V CA 0.278 62.605 62.300 0.044 0.000 0.902 83 V CB 0.925 32.769 31.823 0.035 0.000 1.030 83 V HN 0.944 nan 8.190 nan 0.000 0.448 84 A N 4.653 127.511 122.820 0.064 0.000 2.360 84 A HA 0.664 4.983 4.320 -0.002 0.000 0.290 84 A C -0.269 177.377 177.584 0.104 0.000 0.839 84 A CA -0.090 51.986 52.037 0.065 0.000 0.632 84 A CB -0.346 18.680 19.000 0.043 0.000 1.121 84 A HN 2.301 nan 8.150 nan 0.000 0.346 85 A N 2.163 125.042 122.820 0.098 0.000 2.580 85 A HA 0.462 4.781 4.320 -0.002 0.000 0.244 85 A C 0.911 178.663 177.584 0.280 0.000 1.045 85 A CA 1.136 53.280 52.037 0.179 0.000 0.761 85 A CB -0.260 18.551 19.000 -0.314 0.000 0.962 85 A HN 2.055 nan 8.150 nan 0.000 0.512 86 R N 1.749 122.418 120.500 0.281 0.000 2.784 86 R HA 0.336 4.675 4.340 -0.002 0.000 0.266 86 R C 0.786 177.263 176.300 0.294 0.000 1.044 86 R CA 0.478 56.693 56.100 0.192 0.000 1.151 86 R CB 0.438 30.755 30.300 0.029 0.000 1.037 86 R HN 0.687 nan 8.270 nan 0.000 0.478 87 S N 0.463 116.255 115.700 0.154 0.000 2.619 87 S HA 0.056 4.525 4.470 -0.002 0.000 0.238 87 S C -0.129 174.451 174.600 -0.034 0.000 1.068 87 S CA -0.148 58.085 58.200 0.056 0.000 0.926 87 S CB 0.111 63.377 63.200 0.110 0.000 0.864 87 S HN 0.711 nan 8.310 nan 0.000 0.493 88 T N 3.270 117.832 114.554 0.013 0.000 2.784 88 T HA 0.384 4.733 4.350 -0.002 0.000 0.291 88 T C -0.055 174.653 174.700 0.013 0.000 0.942 88 T CA -0.017 62.087 62.100 0.006 0.000 1.161 88 T CB 0.913 69.791 68.868 0.015 0.000 0.885 88 T HN 0.299 nan 8.240 nan 0.000 0.534 89 S N 2.952 118.653 115.700 0.002 0.000 2.601 89 S HA 0.477 4.946 4.470 -0.002 0.000 0.271 89 S C 0.343 174.951 174.600 0.012 0.000 1.305 89 S CA -0.785 57.418 58.200 0.005 0.000 1.022 89 S CB 0.567 63.777 63.200 0.016 0.000 0.940 89 S HN 0.538 nan 8.310 nan 0.000 0.525 90 I N 2.036 122.607 120.570 0.003 0.000 2.441 90 I HA 0.432 4.601 4.170 -0.002 0.000 0.295 90 I C -0.633 175.496 176.117 0.019 0.000 0.994 90 I CA -0.456 60.856 61.300 0.020 0.000 1.144 90 I CB 1.213 39.233 38.000 0.034 0.000 1.314 90 I HN 0.410 nan 8.210 nan 0.000 0.445 91 I N 5.400 126.000 120.570 0.050 0.000 2.378 91 I HA 0.563 4.732 4.170 -0.002 0.000 0.291 91 I C -0.069 176.098 176.117 0.085 0.000 0.992 91 I CA -0.492 60.861 61.300 0.089 0.000 1.154 91 I CB 1.781 39.874 38.000 0.155 0.000 1.315 91 I HN 0.573 nan 8.210 nan 0.000 0.448 92 A N 4.380 127.249 122.820 0.082 0.000 2.318 92 A HA 0.677 4.995 4.320 -0.002 0.000 0.317 92 A C -0.192 177.453 177.584 0.101 0.000 1.159 92 A CA -0.483 51.602 52.037 0.080 0.000 0.799 92 A CB 0.992 20.026 19.000 0.057 0.000 1.194 92 A HN 0.634 nan 8.150 nan 0.000 0.479 93 T N 3.837 118.457 114.554 0.110 0.000 2.832 93 T HA 0.333 4.681 4.350 -0.002 0.000 0.296 93 T C 0.378 175.147 174.700 0.115 0.000 0.968 93 T CA 0.015 62.192 62.100 0.129 0.000 1.107 93 T CB 0.058 69.009 68.868 0.138 0.000 0.916 93 T HN 0.392 nan 8.240 nan 0.000 0.517 94 I N 3.414 124.060 120.570 0.127 0.000 2.441 94 I HA 0.574 4.742 4.170 -0.002 0.000 0.287 94 I C 0.985 177.189 176.117 0.146 0.000 1.049 94 I CA 0.105 61.472 61.300 0.113 0.000 1.381 94 I CB 0.459 38.520 38.000 0.101 0.000 1.409 94 I HN 0.823 nan 8.210 nan 0.000 0.523 95 G N 6.533 115.403 108.800 0.116 0.000 2.619 95 G HA2 0.452 4.411 3.960 -0.002 0.000 0.305 95 G HA3 0.452 4.411 3.960 -0.002 0.000 0.305 95 G C -2.623 172.339 174.900 0.104 0.000 1.330 95 G CA -0.441 44.745 45.100 0.143 0.000 0.789 95 G HN 0.250 nan 8.290 nan 0.000 0.487 96 P HA -0.083 nan 4.420 nan 0.000 0.217 96 P C 1.770 179.089 177.300 0.032 0.000 1.148 96 P CA 2.252 65.395 63.100 0.071 0.000 0.834 96 P CB 0.158 31.882 31.700 0.039 0.000 0.783 97 A N -1.004 121.831 122.820 0.025 0.000 2.235 97 A HA 0.104 4.423 4.320 -0.002 0.000 0.208 97 A C 1.214 178.805 177.584 0.011 0.000 1.172 97 A CA 1.254 53.294 52.037 0.006 0.000 0.786 97 A CB -0.675 18.326 19.000 0.002 0.000 0.804 97 A HN 0.292 nan 8.150 nan 0.000 0.479 98 S N -2.601 113.112 115.700 0.022 0.000 2.779 98 S HA 0.286 4.755 4.470 -0.002 0.000 0.235 98 S C 0.396 175.006 174.600 0.016 0.000 0.764 98 S CA -0.357 57.856 58.200 0.023 0.000 1.050 98 S CB -0.436 62.786 63.200 0.037 0.000 1.485 98 S HN 0.394 nan 8.310 nan 0.000 0.485 99 R N 1.785 122.285 120.500 -0.000 0.000 2.265 99 R HA 0.225 4.563 4.340 -0.002 0.000 0.194 99 R C 0.689 176.974 176.300 -0.026 0.000 0.931 99 R CA 0.781 56.862 56.100 -0.032 0.000 1.032 99 R CB 0.393 30.648 30.300 -0.075 0.000 0.980 99 R HN 0.579 nan 8.270 nan 0.000 0.497 100 S N 0.027 115.721 115.700 -0.011 0.000 2.488 100 S HA 0.017 4.486 4.470 -0.002 0.000 0.278 100 S C 1.590 176.191 174.600 0.003 0.000 1.259 100 S CA -0.609 57.587 58.200 -0.007 0.000 1.061 100 S CB 1.416 64.613 63.200 -0.004 0.000 0.910 100 S HN -0.031 nan 8.310 nan 0.000 0.491 101 V N 3.381 123.296 119.914 0.001 0.000 2.280 101 V HA -0.240 3.879 4.120 -0.002 0.000 0.258 101 V C 2.760 178.864 176.094 0.016 0.000 1.081 101 V CA 2.485 64.791 62.300 0.010 0.000 1.070 101 V CB -0.840 30.984 31.823 0.002 0.000 0.666 101 V HN 0.859 nan 8.190 nan 0.000 0.450 102 E N -0.587 119.618 120.200 0.007 0.000 2.072 102 E HA -0.196 4.153 4.350 -0.002 0.000 0.191 102 E C 2.302 178.917 176.600 0.025 0.000 0.985 102 E CA 1.298 57.705 56.400 0.010 0.000 0.801 102 E CB -0.305 29.396 29.700 0.002 0.000 0.750 102 E HN 0.578 nan 8.360 nan 0.000 0.452 103 R N 0.235 120.748 120.500 0.021 0.000 2.075 103 R HA -0.099 4.240 4.340 -0.002 0.000 0.232 103 R C 2.209 178.534 176.300 0.041 0.000 1.126 103 R CA 0.736 56.852 56.100 0.026 0.000 0.963 103 R CB -0.255 30.054 30.300 0.016 0.000 0.858 103 R HN 0.052 nan 8.270 nan 0.000 0.435 104 L N 1.274 122.523 121.223 0.043 0.000 1.989 104 L HA -0.169 4.169 4.340 -0.002 0.000 0.211 104 L C 1.978 178.905 176.870 0.094 0.000 1.071 104 L CA 1.916 56.791 54.840 0.058 0.000 0.749 104 L CB -1.005 41.087 42.059 0.055 0.000 0.890 104 L HN 0.198 nan 8.230 nan 0.000 0.431 105 K N -0.531 119.942 120.400 0.121 0.000 2.074 105 K HA -0.233 4.086 4.320 -0.002 0.000 0.209 105 K C 2.000 178.710 176.600 0.184 0.000 1.048 105 K CA 1.659 58.078 56.287 0.220 0.000 0.926 105 K CB -0.174 32.408 32.500 0.137 0.000 0.713 105 K HN 0.382 nan 8.250 nan 0.000 0.444 106 E N 0.528 120.790 120.200 0.104 0.000 2.058 106 E HA -0.178 4.171 4.350 -0.002 0.000 0.194 106 E C 2.043 178.675 176.600 0.053 0.000 0.997 106 E CA 1.442 57.888 56.400 0.076 0.000 0.801 106 E CB -0.031 29.700 29.700 0.052 0.000 0.746 106 E HN 0.283 nan 8.360 nan 0.000 0.450 107 M N 0.273 119.899 119.600 0.045 0.000 2.279 107 M HA -0.158 4.320 4.480 -0.002 0.000 0.264 107 M C 2.141 178.435 176.300 -0.009 0.000 1.062 107 M CA 1.057 56.370 55.300 0.022 0.000 1.099 107 M CB -0.117 32.500 32.600 0.028 0.000 1.394 107 M HN 0.167 nan 8.290 nan 0.000 0.426 108 I N 0.221 120.787 120.570 -0.006 0.000 2.163 108 I HA -0.279 3.889 4.170 -0.002 0.000 0.240 108 I C 2.157 178.186 176.117 -0.147 0.000 1.081 108 I CA 1.465 62.709 61.300 -0.093 0.000 1.353 108 I CB -0.668 37.267 38.000 -0.108 0.000 1.054 108 I HN 0.287 nan 8.210 nan 0.000 0.407 109 K N 1.221 121.566 120.400 -0.092 0.000 2.127 109 K HA -0.205 4.114 4.320 -0.002 0.000 0.208 109 K C 2.070 178.606 176.600 -0.108 0.000 1.047 109 K CA 1.785 58.017 56.287 -0.091 0.000 0.927 109 K CB -0.315 32.195 32.500 0.016 0.000 0.716 109 K HN 0.357 nan 8.250 nan 0.000 0.450 110 A N -0.086 122.686 122.820 -0.080 0.000 2.119 110 A HA 0.143 4.462 4.320 -0.002 0.000 0.216 110 A C 1.542 179.039 177.584 -0.145 0.000 1.152 110 A CA 1.197 53.175 52.037 -0.099 0.000 0.708 110 A CB 0.018 18.999 19.000 -0.032 0.000 0.805 110 A HN 0.454 nan 8.150 nan 0.000 0.460 111 G N -1.919 106.812 108.800 -0.114 0.000 2.234 111 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.153 111 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.153 111 G C 0.192 175.064 174.900 -0.047 0.000 1.013 111 G CA -0.015 45.034 45.100 -0.085 0.000 0.712 111 G HN 0.520 nan 8.290 nan 0.000 0.491 112 M N 0.909 120.476 119.600 -0.056 0.000 2.251 112 M HA 0.315 4.794 4.480 -0.002 0.000 0.343 112 M C 0.991 177.213 176.300 -0.131 0.000 1.245 112 M CA 1.240 56.506 55.300 -0.057 0.000 1.061 112 M CB 0.196 32.775 32.600 -0.035 0.000 1.723 112 M HN 0.228 nan 8.290 nan 0.000 0.449 113 N N 3.849 122.447 118.700 -0.171 0.000 2.445 113 N HA 0.353 5.091 4.740 -0.002 0.000 0.204 113 N C -0.683 174.660 175.510 -0.278 0.000 1.098 113 N CA -0.076 52.743 53.050 -0.385 0.000 0.859 113 N CB 0.662 38.741 38.487 -0.679 0.000 1.249 113 N HN 0.491 nan 8.380 nan 0.000 0.462 114 I N 0.710 121.213 120.570 -0.111 0.000 2.569 114 I HA 0.572 4.741 4.170 -0.002 0.000 0.296 114 I C -0.937 175.186 176.117 0.010 0.000 1.028 114 I CA -1.233 60.051 61.300 -0.026 0.000 1.082 114 I CB 2.062 40.094 38.000 0.052 0.000 1.264 114 I HN -0.058 nan 8.210 nan 0.000 0.429 115 A N 6.157 128.983 122.820 0.011 0.000 2.260 115 A HA 0.591 4.910 4.320 -0.002 0.000 0.314 115 A C -0.366 177.242 177.584 0.040 0.000 1.257 115 A CA -0.540 51.518 52.037 0.035 0.000 0.871 115 A CB 0.724 19.743 19.000 0.033 0.000 1.166 115 A HN 0.785 nan 8.150 nan 0.000 0.522 116 R N 3.217 123.773 120.500 0.093 0.000 2.294 116 R HA 0.545 4.883 4.340 -0.002 0.000 0.319 116 R C -1.378 175.006 176.300 0.140 0.000 0.984 116 R CA -0.470 55.700 56.100 0.118 0.000 0.861 116 R CB 0.550 30.998 30.300 0.246 0.000 1.104 116 R HN 0.739 nan 8.270 nan 0.000 0.451 117 L N 4.455 125.754 121.223 0.126 0.000 2.262 117 L HA 0.265 4.603 4.340 -0.002 0.000 0.288 117 L C 0.077 177.072 176.870 0.208 0.000 1.035 117 L CA -0.789 54.154 54.840 0.172 0.000 0.820 117 L CB 1.093 43.243 42.059 0.151 0.000 1.204 117 L HN 0.531 nan 8.230 nan 0.000 0.424 118 N N 3.096 121.950 118.700 0.257 0.000 2.555 118 N HA 0.070 4.809 4.740 -0.002 0.000 0.244 118 N C 0.436 176.107 175.510 0.269 0.000 1.114 118 N CA -0.211 53.003 53.050 0.273 0.000 0.963 118 N CB 0.269 38.927 38.487 0.284 0.000 1.276 118 N HN 0.322 nan 8.380 nan 0.000 0.510 119 F N 1.236 121.167 119.950 -0.031 0.000 2.724 119 F HA -0.029 4.497 4.527 -0.002 0.000 0.297 119 F C 2.096 177.906 175.800 0.016 0.000 1.200 119 F CA 0.367 58.359 58.000 -0.014 0.000 1.468 119 F CB -0.287 38.666 39.000 -0.077 0.000 1.116 119 F HN 0.437 nan 8.300 nan 0.000 0.599 120 S N -1.659 114.086 115.700 0.075 0.000 2.507 120 S HA -0.065 4.404 4.470 -0.002 0.000 0.235 120 S C 0.337 174.650 174.600 -0.479 0.000 0.988 120 S CA 0.686 58.753 58.200 -0.220 0.000 0.944 120 S CB -0.335 62.638 63.200 -0.379 0.000 0.762 120 S HN 0.291 nan 8.310 nan 0.000 0.526 121 H N -0.800 118.313 119.070 0.071 0.000 2.930 121 H HA 0.498 5.052 4.556 -0.002 0.000 0.371 121 H C 0.418 175.666 175.328 -0.133 0.000 1.169 121 H CA -0.060 55.969 56.048 -0.032 0.000 1.157 121 H CB 1.241 30.980 29.762 -0.039 0.000 1.789 121 H HN 0.275 nan 8.280 nan 0.000 0.547 122 G N 1.197 109.895 108.800 -0.171 0.000 2.785 122 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.685 122 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.685 122 G C 0.145 174.861 174.900 -0.307 0.000 1.480 122 G CA -0.066 44.747 45.100 -0.479 0.000 0.915 122 G HN 0.878 nan 8.290 nan 0.000 0.576 123 S N -0.222 115.319 115.700 -0.265 0.000 2.661 123 S HA 0.524 4.993 4.470 -0.002 0.000 0.265 123 S C 1.301 175.848 174.600 -0.089 0.000 1.225 123 S CA 0.518 58.625 58.200 -0.156 0.000 0.986 123 S CB 1.092 64.235 63.200 -0.095 0.000 1.008 123 S HN 0.793 nan 8.310 nan 0.000 0.565 124 H N 0.940 119.906 119.070 -0.174 0.000 2.321 124 H HA 0.007 4.562 4.556 -0.002 0.000 0.300 124 H C 1.992 177.258 175.328 -0.104 0.000 1.087 124 H CA 2.166 58.045 56.048 -0.281 0.000 1.319 124 H CB -0.656 29.045 29.762 -0.102 0.000 1.379 124 H HN 0.717 nan 8.280 nan 0.000 0.501 125 E N -0.126 120.168 120.200 0.157 0.000 2.118 125 E HA -0.201 4.148 4.350 -0.002 0.000 0.195 125 E C 2.129 178.766 176.600 0.061 0.000 0.992 125 E CA 1.035 57.515 56.400 0.133 0.000 0.804 125 E CB -0.702 29.062 29.700 0.107 0.000 0.741 125 E HN 0.610 nan 8.360 nan 0.000 0.458 126 Y N 0.503 120.710 120.300 -0.154 0.000 2.293 126 Y HA -0.214 4.335 4.550 -0.002 0.000 0.291 126 Y C 2.042 177.767 175.900 -0.292 0.000 1.137 126 Y CA 1.702 59.651 58.100 -0.253 0.000 1.202 126 Y CB 0.056 38.290 38.460 -0.376 0.000 0.990 126 Y HN 0.161 nan 8.280 nan 0.000 0.537 127 H N -0.743 118.264 119.070 -0.104 0.000 2.415 127 H HA 0.124 4.679 4.556 -0.002 0.000 0.297 127 H C 2.387 177.712 175.328 -0.004 0.000 1.048 127 H CA 0.929 56.896 56.048 -0.135 0.000 1.365 127 H CB -0.622 28.992 29.762 -0.247 0.000 1.421 127 H HN 0.477 nan 8.280 nan 0.000 0.533 128 A N 1.376 124.317 122.820 0.200 0.000 1.948 128 A HA -0.222 4.097 4.320 -0.002 0.000 0.220 128 A C 2.283 179.890 177.584 0.039 0.000 1.177 128 A CA 1.864 53.971 52.037 0.116 0.000 0.636 128 A CB -0.409 18.684 19.000 0.155 0.000 0.815 128 A HN 0.456 nan 8.150 nan 0.000 0.449 129 E N -0.255 119.925 120.200 -0.033 0.000 2.072 129 E HA -0.104 4.245 4.350 -0.002 0.000 0.191 129 E C 2.330 178.866 176.600 -0.105 0.000 0.985 129 E CA 1.222 57.570 56.400 -0.087 0.000 0.801 129 E CB -0.098 29.498 29.700 -0.174 0.000 0.750 129 E HN 0.650 nan 8.360 nan 0.000 0.452 130 S N 0.813 116.422 115.700 -0.152 0.000 2.368 130 S HA -0.147 4.322 4.470 -0.002 0.000 0.225 130 S C 2.031 176.635 174.600 0.006 0.000 1.030 130 S CA 0.872 59.019 58.200 -0.088 0.000 0.999 130 S CB -0.166 63.002 63.200 -0.054 0.000 0.844 130 S HN 0.187 nan 8.310 nan 0.000 0.459 131 I N 1.866 122.463 120.570 0.046 0.000 2.163 131 I HA -0.180 3.989 4.170 -0.002 0.000 0.240 131 I C 2.781 178.930 176.117 0.053 0.000 1.081 131 I CA 1.007 62.346 61.300 0.065 0.000 1.353 131 I CB -0.619 37.431 38.000 0.083 0.000 1.054 131 I HN 0.260 nan 8.210 nan 0.000 0.407 132 A N 0.962 123.810 122.820 0.047 0.000 1.927 132 A HA -0.317 4.002 4.320 -0.002 0.000 0.220 132 A C 2.040 179.644 177.584 0.032 0.000 1.185 132 A CA 2.658 54.721 52.037 0.043 0.000 0.639 132 A CB -1.237 17.784 19.000 0.035 0.000 0.820 132 A HN 0.571 nan 8.150 nan 0.000 0.451 133 N N -0.666 118.043 118.700 0.016 0.000 2.109 133 N HA -0.065 4.674 4.740 -0.002 0.000 0.188 133 N C 1.691 177.221 175.510 0.034 0.000 1.034 133 N CA 1.142 54.200 53.050 0.014 0.000 0.846 133 N CB -0.238 38.243 38.487 -0.009 0.000 1.010 133 N HN 0.239 nan 8.380 nan 0.000 0.425 134 V N 2.061 121.997 119.914 0.038 0.000 2.231 134 V HA -0.315 3.804 4.120 -0.002 0.000 0.250 134 V C 2.262 178.397 176.094 0.070 0.000 1.058 134 V CA 1.783 64.114 62.300 0.053 0.000 1.022 134 V CB -0.582 31.271 31.823 0.050 0.000 0.640 134 V HN 0.306 nan 8.190 nan 0.000 0.445 135 R N -0.553 119.989 120.500 0.069 0.000 2.119 135 R HA -0.267 4.071 4.340 -0.002 0.000 0.246 135 R C 2.376 178.730 176.300 0.089 0.000 1.146 135 R CA 2.099 58.250 56.100 0.084 0.000 0.962 135 R CB -0.384 29.962 30.300 0.075 0.000 0.863 135 R HN 0.696 nan 8.270 nan 0.000 0.442 136 E N 0.398 120.637 120.200 0.066 0.000 2.047 136 E HA -0.166 4.183 4.350 -0.002 0.000 0.191 136 E C 2.029 178.667 176.600 0.064 0.000 0.987 136 E CA 1.029 57.462 56.400 0.054 0.000 0.799 136 E CB -0.052 29.667 29.700 0.031 0.000 0.752 136 E HN 0.356 nan 8.360 nan 0.000 0.449 137 A N 0.622 123.487 122.820 0.075 0.000 1.892 137 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 137 A C 2.416 180.132 177.584 0.221 0.000 1.188 137 A CA 1.816 53.919 52.037 0.110 0.000 0.631 137 A CB -0.879 18.193 19.000 0.119 0.000 0.822 137 A HN 0.241 nan 8.150 nan 0.000 0.447 138 V N 0.366 120.407 119.914 0.211 0.000 2.261 138 V HA -0.193 3.925 4.120 -0.002 0.000 0.246 138 V C 2.330 178.649 176.094 0.374 0.000 1.047 138 V CA 2.052 64.513 62.300 0.269 0.000 1.015 138 V CB -0.783 31.129 31.823 0.148 0.000 0.642 138 V HN 0.541 nan 8.190 nan 0.000 0.446 139 E N 0.713 121.073 120.200 0.268 0.000 2.472 139 E HA -0.117 4.232 4.350 -0.002 0.000 0.200 139 E C 2.338 179.046 176.600 0.179 0.000 1.046 139 E CA 1.157 57.717 56.400 0.266 0.000 0.871 139 E CB -0.470 29.325 29.700 0.158 0.000 0.806 139 E HN 0.758 nan 8.360 nan 0.000 0.533 140 S N -0.289 115.460 115.700 0.082 0.000 2.500 140 S HA -0.090 4.379 4.470 -0.002 0.000 0.239 140 S C 1.383 175.849 174.600 -0.223 0.000 0.989 140 S CA 0.474 58.589 58.200 -0.140 0.000 0.951 140 S CB -0.385 62.627 63.200 -0.314 0.000 0.759 140 S HN 0.169 nan 8.310 nan 0.000 0.523 141 F N 0.843 120.870 119.950 0.128 0.000 2.678 141 F HA 0.569 5.095 4.527 -0.002 0.000 0.305 141 F C 2.169 178.104 175.800 0.225 0.000 1.090 141 F CA -0.143 57.946 58.000 0.148 0.000 1.272 141 F CB -0.152 38.924 39.000 0.126 0.000 1.060 141 F HN 0.254 nan 8.300 nan 0.000 0.576 142 A N 0.458 123.500 122.820 0.369 0.000 2.259 142 A HA 0.038 4.357 4.320 -0.002 0.000 0.212 142 A C 2.425 180.066 177.584 0.096 0.000 1.178 142 A CA 1.210 53.361 52.037 0.189 0.000 0.734 142 A CB -1.349 17.672 19.000 0.035 0.000 0.774 142 A HN 0.400 nan 8.150 nan 0.000 0.481 143 G N -0.938 107.933 108.800 0.118 0.000 2.559 143 G HA2 0.151 4.110 3.960 -0.002 0.000 0.216 143 G HA3 0.151 4.110 3.960 -0.002 0.000 0.216 143 G C 0.384 175.332 174.900 0.080 0.000 1.126 143 G CA 0.979 46.121 45.100 0.070 0.000 0.778 143 G HN 0.528 nan 8.290 nan 0.000 0.543 144 S N -0.128 115.646 115.700 0.123 0.000 2.423 144 S HA 0.342 4.811 4.470 -0.002 0.000 0.213 144 S C -2.272 172.423 174.600 0.158 0.000 1.131 144 S CA -0.756 57.515 58.200 0.119 0.000 1.155 144 S CB 2.425 65.694 63.200 0.114 0.000 1.202 144 S HN -0.106 nan 8.310 nan 0.000 0.441 145 P HA -0.079 nan 4.420 nan 0.000 0.217 145 P C 1.153 178.617 177.300 0.273 0.000 1.148 145 P CA 0.888 64.106 63.100 0.196 0.000 0.828 145 P CB 0.009 31.825 31.700 0.193 0.000 0.783 146 L N -1.758 119.570 121.223 0.176 0.000 2.275 146 L HA -0.073 4.266 4.340 -0.002 0.000 0.215 146 L C 1.809 178.702 176.870 0.038 0.000 1.119 146 L CA 1.280 56.145 54.840 0.042 0.000 0.790 146 L CB -0.612 41.439 42.059 -0.014 0.000 0.919 146 L HN -0.016 nan 8.230 nan 0.000 0.443 147 S N -2.356 113.407 115.700 0.105 0.000 2.526 147 S HA 0.050 4.519 4.470 -0.002 0.000 0.220 147 S C 0.365 175.034 174.600 0.115 0.000 1.017 147 S CA -0.512 57.732 58.200 0.073 0.000 0.930 147 S CB 0.089 63.336 63.200 0.078 0.000 0.856 147 S HN 0.306 nan 8.310 nan 0.000 0.497 148 Y N 4.286 124.629 120.300 0.072 0.000 2.745 148 Y HA 0.141 4.689 4.550 -0.002 0.000 0.335 148 Y C 0.114 176.050 175.900 0.060 0.000 1.212 148 Y CA -0.128 58.022 58.100 0.085 0.000 1.535 148 Y CB 0.117 38.656 38.460 0.132 0.000 1.220 148 Y HN -0.024 nan 8.280 nan 0.000 0.531 149 R N 8.555 128.774 120.500 -0.469 0.000 2.198 149 R HA 0.312 4.650 4.340 -0.002 0.000 0.339 149 R C -2.324 173.616 176.300 -0.599 0.000 1.020 149 R CA -1.758 54.112 56.100 -0.383 0.000 0.864 149 R CB 0.549 30.681 30.300 -0.280 0.000 1.105 149 R HN 0.532 nan 8.270 nan 0.000 0.463 150 P HA 0.095 nan 4.420 nan 0.000 0.272 150 P C -0.837 176.444 177.300 -0.031 0.000 1.254 150 P CA -0.358 62.620 63.100 -0.205 0.000 0.795 150 P CB 0.702 32.462 31.700 0.100 0.000 1.022 151 V N -0.245 119.676 119.914 0.013 0.000 2.752 151 V HA 0.548 4.667 4.120 -0.002 0.000 0.302 151 V C -0.111 176.008 176.094 0.042 0.000 1.133 151 V CA -0.816 61.471 62.300 -0.021 0.000 0.919 151 V CB 1.656 33.446 31.823 -0.056 0.000 1.026 151 V HN 0.733 nan 8.190 nan 0.000 0.429 152 A N 5.502 128.352 122.820 0.050 0.000 2.271 152 A HA 0.893 5.212 4.320 -0.002 0.000 0.288 152 A C -0.506 177.082 177.584 0.008 0.000 1.094 152 A CA -0.415 51.655 52.037 0.056 0.000 0.828 152 A CB 0.571 19.615 19.000 0.075 0.000 1.091 152 A HN 0.748 nan 8.150 nan 0.000 0.493 153 I N 0.620 121.183 120.570 -0.012 0.000 2.418 153 I HA 0.502 4.671 4.170 -0.002 0.000 0.287 153 I C 0.119 176.169 176.117 -0.112 0.000 1.008 153 I CA -0.278 61.002 61.300 -0.033 0.000 1.104 153 I CB 1.835 39.838 38.000 0.005 0.000 1.264 153 I HN 0.668 nan 8.210 nan 0.000 0.438 154 A N 7.370 130.080 122.820 -0.183 0.000 2.304 154 A HA 0.603 4.922 4.320 -0.002 0.000 0.314 154 A C -0.874 176.521 177.584 -0.315 0.000 1.187 154 A CA -0.495 51.292 52.037 -0.416 0.000 0.810 154 A CB 1.143 19.562 19.000 -0.969 0.000 1.183 154 A HN 0.775 nan 8.150 nan 0.000 0.487 155 L N 2.967 124.017 121.223 -0.289 0.000 2.315 155 L HA 0.267 4.606 4.340 -0.002 0.000 0.283 155 L C -0.530 176.238 176.870 -0.169 0.000 1.089 155 L CA -0.334 54.372 54.840 -0.222 0.000 0.833 155 L CB 0.511 42.388 42.059 -0.304 0.000 1.170 155 L HN 0.699 nan 8.230 nan 0.000 0.442 156 D N 3.931 124.331 120.400 -0.001 0.000 2.329 156 D HA 0.118 4.757 4.640 -0.002 0.000 0.232 156 D C -0.369 175.991 176.300 0.101 0.000 1.088 156 D CA -0.196 53.884 54.000 0.133 0.000 0.835 156 D CB 1.511 42.468 40.800 0.262 0.000 1.078 156 D HN 0.411 nan 8.370 nan 0.000 0.495 157 T N 2.848 117.443 114.554 0.067 0.000 2.898 157 T HA 0.028 4.376 4.350 -0.002 0.000 0.301 157 T C 1.308 176.080 174.700 0.121 0.000 1.049 157 T CA -0.229 61.899 62.100 0.046 0.000 1.095 157 T CB 1.267 70.151 68.868 0.027 0.000 0.976 157 T HN 0.425 nan 8.240 nan 0.000 0.539 158 K N 2.467 122.944 120.400 0.128 0.000 2.031 158 K HA 0.079 4.397 4.320 -0.002 0.000 0.205 158 K C 1.192 177.876 176.600 0.141 0.000 1.049 158 K CA 1.081 57.446 56.287 0.130 0.000 0.939 158 K CB -0.786 31.778 32.500 0.107 0.000 0.717 158 K HN 0.922 nan 8.250 nan 0.000 0.438 159 G N 1.019 109.889 108.800 0.115 0.000 2.726 159 G HA2 -0.231 3.727 3.960 -0.002 0.000 0.261 159 G HA3 -0.231 3.727 3.960 -0.002 0.000 0.261 159 G C -2.382 172.523 174.900 0.008 0.000 1.352 159 G CA -0.107 45.060 45.100 0.111 0.000 0.906 159 G HN 0.313 nan 8.290 nan 0.000 0.566 160 P HA 0.248 nan 4.420 nan 0.000 0.237 160 P C 0.204 177.241 177.300 -0.438 0.000 1.788 160 P CA 0.181 63.129 63.100 -0.254 0.000 1.061 160 P CB -0.114 31.413 31.700 -0.288 0.000 1.967 161 E N 1.310 121.349 120.200 -0.269 0.000 2.405 161 E HA 0.426 4.775 4.350 -0.002 0.000 0.253 161 E C 0.182 176.652 176.600 -0.218 0.000 1.257 161 E CA -0.626 55.620 56.400 -0.256 0.000 0.960 161 E CB 0.740 30.390 29.700 -0.084 0.000 1.077 161 E HN 0.279 nan 8.360 nan 0.000 0.512 162 I N 0.521 120.989 120.570 -0.171 0.000 2.533 162 I HA 0.399 4.567 4.170 -0.002 0.000 0.290 162 I C -0.461 175.623 176.117 -0.056 0.000 1.056 162 I CA -0.566 60.659 61.300 -0.124 0.000 1.057 162 I CB 1.808 39.708 38.000 -0.167 0.000 1.240 162 I HN 0.275 nan 8.210 nan 0.000 0.423 163 R N 2.298 122.778 120.500 -0.033 0.000 2.795 163 R HA 0.554 4.893 4.340 -0.002 0.000 0.275 163 R C -0.366 175.954 176.300 0.033 0.000 0.981 163 R CA -0.741 55.371 56.100 0.020 0.000 0.917 163 R CB 2.441 32.776 30.300 0.058 0.000 1.202 163 R HN 0.737 nan 8.270 nan 0.000 0.469 164 T N -1.083 113.519 114.554 0.081 0.000 2.726 164 T HA 0.370 4.719 4.350 -0.002 0.000 0.294 164 T C 0.893 175.757 174.700 0.272 0.000 1.013 164 T CA -0.409 61.778 62.100 0.144 0.000 0.996 164 T CB 0.859 69.803 68.868 0.126 0.000 1.016 164 T HN 0.581 nan 8.240 nan 0.000 0.529 165 G N -0.361 108.674 108.800 0.390 0.000 2.508 165 G HA2 0.507 4.465 3.960 -0.002 0.000 0.278 165 G HA3 0.507 4.465 3.960 -0.002 0.000 0.278 165 G C -0.447 174.557 174.900 0.173 0.000 1.389 165 G CA -1.107 44.212 45.100 0.364 0.000 1.050 165 G HN 0.738 nan 8.290 nan 0.000 0.522 166 I N 0.350 120.975 120.570 0.091 0.000 2.416 166 I HA 0.140 4.308 4.170 -0.002 0.000 0.288 166 I C 0.412 176.555 176.117 0.044 0.000 1.051 166 I CA -0.470 60.859 61.300 0.047 0.000 1.375 166 I CB 1.120 39.123 38.000 0.005 0.000 1.407 166 I HN 0.082 nan 8.210 nan 0.000 0.516 167 L N 6.082 127.332 121.223 0.046 0.000 2.516 167 L HA -0.055 4.284 4.340 -0.002 0.000 0.288 167 L C 0.785 177.665 176.870 0.018 0.000 1.246 167 L CA 0.515 55.380 54.840 0.042 0.000 0.844 167 L CB -0.328 41.752 42.059 0.037 0.000 1.106 167 L HN 0.671 nan 8.230 nan 0.000 0.509 168 Q N 3.195 123.006 119.800 0.018 0.000 2.292 168 Q HA 0.179 4.518 4.340 -0.002 0.000 0.290 168 Q C 0.687 176.681 176.000 -0.011 0.000 1.161 168 Q CA 0.797 56.597 55.803 -0.005 0.000 0.974 168 Q CB -0.331 28.408 28.738 0.001 0.000 1.136 168 Q HN 0.948 nan 8.270 nan 0.000 0.398 169 G N 3.116 111.902 108.800 -0.024 0.000 2.351 169 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.297 169 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.297 169 G C 0.086 174.978 174.900 -0.014 0.000 1.054 169 G CA 0.093 45.179 45.100 -0.023 0.000 1.123 169 G HN 1.045 nan 8.290 nan 0.000 0.512 170 G N -0.182 108.611 108.800 -0.011 0.000 2.802 170 G HA2 0.582 4.540 3.960 -0.002 0.000 0.273 170 G HA3 0.582 4.540 3.960 -0.002 0.000 0.273 170 G C -1.700 173.200 174.900 -0.000 0.000 3.313 170 G CA 0.150 45.247 45.100 -0.005 0.000 0.606 170 G HN 0.144 nan 8.290 nan 0.000 0.377 171 P HA 0.172 nan 4.420 nan 0.000 0.249 171 P C 0.558 177.857 177.300 -0.002 0.000 1.241 171 P CA 0.825 63.923 63.100 -0.003 0.000 0.781 171 P CB 0.433 32.127 31.700 -0.011 0.000 1.088 172 E N -2.298 117.901 120.200 -0.001 0.000 2.744 172 E HA 0.067 4.416 4.350 -0.002 0.000 0.210 172 E C 0.243 176.846 176.600 0.004 0.000 0.950 172 E CA -0.117 56.282 56.400 -0.001 0.000 1.282 172 E CB 0.211 29.907 29.700 -0.007 0.000 1.123 172 E HN 0.052 nan 8.360 nan 0.000 0.544 173 S N 0.267 115.972 115.700 0.007 0.000 2.730 173 S HA 0.489 4.958 4.470 -0.002 0.000 0.284 173 S C -0.080 174.530 174.600 0.017 0.000 1.153 173 S CA -0.715 57.490 58.200 0.010 0.000 0.995 173 S CB 1.423 64.627 63.200 0.007 0.000 1.058 173 S HN 0.017 nan 8.310 nan 0.000 0.552 174 E N 0.427 120.637 120.200 0.017 0.000 2.218 174 E HA 0.513 4.862 4.350 -0.002 0.000 0.263 174 E C -1.481 175.133 176.600 0.023 0.000 0.879 174 E CA -0.765 55.648 56.400 0.022 0.000 0.762 174 E CB 2.103 31.814 29.700 0.019 0.000 1.166 174 E HN 0.420 nan 8.360 nan 0.000 0.415 175 V N 2.817 122.749 119.914 0.029 0.000 2.532 175 V HA 0.154 4.273 4.120 -0.002 0.000 0.295 175 V C 0.129 176.241 176.094 0.030 0.000 1.041 175 V CA -0.518 61.800 62.300 0.030 0.000 0.926 175 V CB 1.680 33.526 31.823 0.037 0.000 0.992 175 V HN 0.646 nan 8.190 nan 0.000 0.457 176 E N 4.647 124.862 120.200 0.026 0.000 2.146 176 E HA 0.338 4.687 4.350 -0.002 0.000 0.282 176 E C -1.222 175.393 176.600 0.025 0.000 0.989 176 E CA -0.537 55.878 56.400 0.025 0.000 0.799 176 E CB 1.029 30.741 29.700 0.021 0.000 1.088 176 E HN 0.536 nan 8.360 nan 0.000 0.397 177 L N 4.990 126.229 121.223 0.026 0.000 2.281 177 L HA 0.280 4.618 4.340 -0.002 0.000 0.285 177 L C -0.128 176.752 176.870 0.018 0.000 1.074 177 L CA -0.696 54.158 54.840 0.023 0.000 0.817 177 L CB 1.136 43.210 42.059 0.024 0.000 1.168 177 L HN 0.326 nan 8.230 nan 0.000 0.434 178 V N 3.480 123.403 119.914 0.015 0.000 2.509 178 V HA 0.163 4.282 4.120 -0.002 0.000 0.284 178 V C 0.518 176.617 176.094 0.007 0.000 1.047 178 V CA -0.893 61.414 62.300 0.011 0.000 0.952 178 V CB 1.535 33.365 31.823 0.011 0.000 0.988 178 V HN 0.686 nan 8.190 nan 0.000 0.469 179 K N 2.858 123.261 120.400 0.006 0.000 2.484 179 K HA 0.288 4.606 4.320 -0.002 0.000 0.280 179 K C 1.186 177.786 176.600 0.000 0.000 1.013 179 K CA 1.138 57.426 56.287 0.002 0.000 1.029 179 K CB -0.088 32.414 32.500 0.004 0.000 0.902 179 K HN 1.130 nan 8.250 nan 0.000 0.481 180 G N 2.279 111.077 108.800 -0.004 0.000 2.176 180 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.253 180 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.253 180 G C -0.041 174.857 174.900 -0.003 0.000 0.979 180 G CA 0.414 45.511 45.100 -0.005 0.000 0.641 180 G HN 0.875 nan 8.290 nan 0.000 0.530 181 S N -0.349 115.350 115.700 -0.001 0.000 2.610 181 S HA 0.694 5.163 4.470 -0.002 0.000 0.273 181 S C 0.001 174.600 174.600 -0.001 0.000 1.274 181 S CA -0.331 57.869 58.200 0.001 0.000 1.023 181 S CB 2.053 65.257 63.200 0.006 0.000 0.962 181 S HN 0.373 nan 8.310 nan 0.000 0.523 182 Q N 0.522 120.323 119.800 0.001 0.000 2.352 182 Q HA 0.595 4.934 4.340 -0.002 0.000 0.260 182 Q C -0.951 175.051 176.000 0.004 0.000 0.976 182 Q CA 0.045 55.847 55.803 -0.001 0.000 0.881 182 Q CB 1.161 29.899 28.738 -0.000 0.000 1.235 182 Q HN 0.623 nan 8.270 nan 0.000 0.419 183 V N 3.133 123.047 119.914 0.000 0.000 2.841 183 V HA 0.414 4.533 4.120 -0.002 0.000 0.310 183 V C -1.417 174.677 176.094 -0.000 0.000 1.090 183 V CA -0.964 61.340 62.300 0.008 0.000 0.930 183 V CB 2.155 33.984 31.823 0.009 0.000 1.014 183 V HN 0.610 nan 8.190 nan 0.000 0.425 184 L N 5.050 126.277 121.223 0.007 0.000 2.295 184 L HA 0.720 5.059 4.340 -0.002 0.000 0.285 184 L C -0.561 176.303 176.870 -0.009 0.000 1.035 184 L CA 0.035 54.867 54.840 -0.013 0.000 0.806 184 L CB 1.759 43.802 42.059 -0.027 0.000 1.214 184 L HN 0.442 nan 8.230 nan 0.000 0.426 185 V N 3.963 123.857 119.914 -0.033 0.000 2.370 185 V HA 0.594 4.713 4.120 -0.002 0.000 0.283 185 V C 0.168 176.216 176.094 -0.077 0.000 1.023 185 V CA -0.434 61.843 62.300 -0.039 0.000 0.857 185 V CB 1.267 33.060 31.823 -0.050 0.000 0.985 185 V HN 0.927 nan 8.190 nan 0.000 0.443 186 T N 1.374 115.892 114.554 -0.061 0.000 2.950 186 T HA 0.601 4.950 4.350 -0.002 0.000 0.288 186 T C 0.516 175.138 174.700 -0.130 0.000 1.035 186 T CA -0.314 61.737 62.100 -0.082 0.000 1.028 186 T CB 1.966 70.741 68.868 -0.156 0.000 1.109 186 T HN 0.626 nan 8.240 nan 0.000 0.514 187 V N -3.020 116.855 119.914 -0.066 0.000 3.346 187 V HA 0.332 4.451 4.120 -0.002 0.000 0.309 187 V C 0.125 176.422 176.094 0.338 0.000 1.457 187 V CA -0.425 61.802 62.300 -0.121 0.000 1.069 187 V CB -0.148 31.587 31.823 -0.147 0.000 0.944 187 V HN 0.836 nan 8.190 nan 0.000 0.449 188 D N 2.839 123.512 120.400 0.454 0.000 2.338 188 D HA 0.246 4.885 4.640 -0.002 0.000 0.255 188 D C -1.269 175.273 176.300 0.403 0.000 1.237 188 D CA -1.603 52.612 54.000 0.358 0.000 0.883 188 D CB 2.120 43.016 40.800 0.161 0.000 1.087 188 D HN 0.120 nan 8.370 nan 0.000 0.485 189 P HA -0.280 nan 4.420 nan 0.000 0.222 189 P C 1.012 178.239 177.300 -0.121 0.000 1.159 189 P CA 1.983 65.128 63.100 0.075 0.000 0.920 189 P CB 0.129 31.875 31.700 0.078 0.000 0.793 190 A N -1.741 121.086 122.820 0.013 0.000 1.940 190 A HA -0.189 4.129 4.320 -0.002 0.000 0.219 190 A C 1.918 179.386 177.584 -0.193 0.000 1.176 190 A CA 1.612 53.612 52.037 -0.061 0.000 0.631 190 A CB -1.708 17.304 19.000 0.019 0.000 0.814 190 A HN 0.134 nan 8.150 nan 0.000 0.446 191 F N -0.437 119.347 119.950 -0.275 0.000 2.780 191 F HA 0.095 4.621 4.527 -0.002 0.000 0.299 191 F C 2.030 177.492 175.800 -0.564 0.000 1.146 191 F CA 0.647 58.492 58.000 -0.257 0.000 1.428 191 F CB -0.217 38.785 39.000 0.004 0.000 1.115 191 F HN 0.249 nan 8.300 nan 0.000 0.583 192 R N -0.306 119.554 120.500 -1.066 0.000 2.332 192 R HA -0.189 4.150 4.340 -0.002 0.000 0.239 192 R C 1.432 177.368 176.300 -0.606 0.000 1.160 192 R CA 1.741 56.845 56.100 -1.660 0.000 1.020 192 R CB -0.340 28.936 30.300 -1.707 0.000 0.859 192 R HN 0.219 nan 8.270 nan 0.000 0.478 193 T N -1.168 113.177 114.554 -0.347 0.000 3.058 193 T HA 0.249 4.598 4.350 -0.002 0.000 0.278 193 T C 0.310 174.946 174.700 -0.107 0.000 0.974 193 T CA -0.443 61.551 62.100 -0.177 0.000 0.893 193 T CB 0.280 69.041 68.868 -0.178 0.000 1.138 193 T HN 0.262 nan 8.240 nan 0.000 0.529 194 R N 1.452 121.889 120.500 -0.105 0.000 3.351 194 R HA 0.376 4.715 4.340 -0.002 0.000 0.296 194 R C 0.724 177.062 176.300 0.063 0.000 1.427 194 R CA -0.387 55.661 56.100 -0.087 0.000 1.257 194 R CB 0.421 30.537 30.300 -0.306 0.000 1.378 194 R HN 0.214 nan 8.270 nan 0.000 0.610 195 G N 1.358 110.209 108.800 0.084 0.000 2.349 195 G HA2 0.141 4.100 3.960 -0.002 0.000 0.281 195 G HA3 0.141 4.100 3.960 -0.002 0.000 0.281 195 G C -0.276 174.679 174.900 0.092 0.000 1.182 195 G CA -0.329 44.849 45.100 0.130 0.000 0.899 195 G HN 0.413 nan 8.290 nan 0.000 0.455 196 N N 0.404 119.165 118.700 0.102 0.000 3.038 196 N HA 0.588 5.327 4.740 -0.002 0.000 0.307 196 N C 1.275 176.825 175.510 0.066 0.000 1.441 196 N CA -0.109 52.984 53.050 0.073 0.000 0.772 196 N CB 0.952 39.478 38.487 0.065 0.000 1.651 196 N HN 0.311 nan 8.380 nan 0.000 0.593 197 A N -0.384 122.466 122.820 0.050 0.000 1.986 197 A HA -0.168 4.151 4.320 -0.002 0.000 0.220 197 A C 0.953 178.562 177.584 0.042 0.000 1.171 197 A CA 1.468 53.529 52.037 0.041 0.000 0.640 197 A CB -0.827 18.192 19.000 0.032 0.000 0.811 197 A HN 0.716 nan 8.150 nan 0.000 0.451 198 N N -0.821 117.908 118.700 0.049 0.000 2.204 198 N HA 0.089 4.828 4.740 -0.002 0.000 0.219 198 N C -0.842 174.703 175.510 0.058 0.000 1.151 198 N CA 0.336 53.413 53.050 0.045 0.000 0.867 198 N CB 0.934 39.444 38.487 0.039 0.000 1.043 198 N HN 0.238 nan 8.380 nan 0.000 0.516 199 T N 0.702 115.304 114.554 0.080 0.000 3.109 199 T HA 0.342 4.691 4.350 -0.002 0.000 0.311 199 T C -0.627 174.153 174.700 0.132 0.000 1.011 199 T CA -0.620 61.548 62.100 0.113 0.000 1.026 199 T CB 2.311 71.286 68.868 0.178 0.000 1.047 199 T HN -0.025 nan 8.240 nan 0.000 0.448 200 V N 1.258 121.249 119.914 0.128 0.000 2.876 200 V HA 0.943 5.061 4.120 -0.002 0.000 0.312 200 V C -1.458 174.768 176.094 0.220 0.000 1.085 200 V CA -1.105 61.294 62.300 0.165 0.000 0.945 200 V CB 2.094 33.982 31.823 0.108 0.000 1.017 200 V HN 0.966 nan 8.190 nan 0.000 0.428 201 W N 3.939 125.285 121.300 0.077 0.000 2.639 201 W HA 0.824 5.483 4.660 -0.002 0.000 0.347 201 W C -1.441 175.113 176.519 0.058 0.000 1.067 201 W CA -0.773 56.614 57.345 0.070 0.000 1.218 201 W CB 1.875 31.411 29.460 0.126 0.000 1.393 201 W HN 0.721 nan 8.180 nan 0.000 0.557 202 V N 4.730 124.053 119.914 -0.985 0.000 2.962 202 V HA 0.268 4.387 4.120 -0.002 0.000 0.313 202 V C -0.318 174.715 176.094 -1.767 0.000 1.099 202 V CA -0.607 61.099 62.300 -0.989 0.000 0.971 202 V CB 2.326 33.901 31.823 -0.413 0.000 1.028 202 V HN 0.649 nan 8.190 nan 0.000 0.430 203 D N 2.184 121.960 120.400 -1.040 0.000 2.370 203 D HA 0.035 4.674 4.640 -0.002 0.000 0.230 203 D C -0.322 175.862 176.300 -0.193 0.000 1.143 203 D CA 0.135 53.777 54.000 -0.598 0.000 0.834 203 D CB -0.127 40.621 40.800 -0.087 0.000 0.944 203 D HN 0.354 nan 8.370 nan 0.000 0.504 204 Y N 0.980 121.064 120.300 -0.360 0.000 2.842 204 Y HA 0.377 4.926 4.550 -0.002 0.000 0.334 204 Y C -2.029 173.750 175.900 -0.202 0.000 1.019 204 Y CA -2.803 55.168 58.100 -0.215 0.000 1.258 204 Y CB 1.672 40.026 38.460 -0.176 0.000 1.106 204 Y HN -0.212 nan 8.280 nan 0.000 0.545 205 P HA -0.182 nan 4.420 nan 0.000 0.216 205 P C 1.040 178.024 177.300 -0.527 0.000 1.150 205 P CA 1.550 64.417 63.100 -0.389 0.000 0.843 205 P CB 0.483 32.046 31.700 -0.228 0.000 0.787 206 N N -0.746 117.400 118.700 -0.923 0.000 2.443 206 N HA -0.099 4.640 4.740 -0.002 0.000 0.184 206 N C 1.677 176.896 175.510 -0.484 0.000 1.037 206 N CA 0.440 53.063 53.050 -0.713 0.000 0.896 206 N CB -0.767 37.298 38.487 -0.703 0.000 0.959 206 N HN 0.207 nan 8.380 nan 0.000 0.442 207 I N 0.992 121.258 120.570 -0.506 0.000 2.185 207 I HA -0.287 3.882 4.170 -0.002 0.000 0.246 207 I C 1.854 177.929 176.117 -0.069 0.000 1.088 207 I CA 1.229 62.493 61.300 -0.060 0.000 1.347 207 I CB 0.027 38.050 38.000 0.039 0.000 1.041 207 I HN 0.017 nan 8.210 nan 0.000 0.415 208 V N -1.081 118.760 119.914 -0.121 0.000 3.078 208 V HA -0.140 3.979 4.120 -0.002 0.000 0.265 208 V C 2.325 178.376 176.094 -0.072 0.000 1.122 208 V CA 1.692 63.939 62.300 -0.088 0.000 1.141 208 V CB -0.874 30.890 31.823 -0.098 0.000 0.735 208 V HN 0.494 nan 8.190 nan 0.000 0.498 209 R N 0.550 120.999 120.500 -0.085 0.000 2.225 209 R HA 0.148 4.487 4.340 -0.002 0.000 0.194 209 R C 1.562 177.845 176.300 -0.029 0.000 0.957 209 R CA 1.442 57.505 56.100 -0.062 0.000 1.042 209 R CB 0.540 30.791 30.300 -0.082 0.000 1.004 209 R HN 0.554 nan 8.270 nan 0.000 0.509 210 V N 0.418 120.327 119.914 -0.009 0.000 3.565 210 V HA 0.198 4.317 4.120 -0.002 0.000 0.260 210 V C 0.818 176.927 176.094 0.025 0.000 1.231 210 V CA 0.024 62.342 62.300 0.030 0.000 1.100 210 V CB 0.888 32.767 31.823 0.092 0.000 0.807 210 V HN -0.120 nan 8.190 nan 0.000 0.454 211 V N 3.892 123.814 119.914 0.014 0.000 2.348 211 V HA 0.394 4.512 4.120 -0.002 0.000 0.270 211 V C -1.959 174.129 176.094 -0.009 0.000 1.037 211 V CA -1.362 60.942 62.300 0.006 0.000 0.872 211 V CB 0.864 32.691 31.823 0.006 0.000 1.002 211 V HN 0.352 nan 8.190 nan 0.000 0.464 212 P HA 0.324 nan 4.420 nan 0.000 0.293 212 P C -0.400 176.890 177.300 -0.017 0.000 1.304 212 P CA -0.546 62.546 63.100 -0.013 0.000 0.767 212 P CB 0.501 32.195 31.700 -0.010 0.000 1.247 213 V N -0.041 119.863 119.914 -0.017 0.000 2.585 213 V HA 0.313 4.432 4.120 -0.002 0.000 0.296 213 V C 1.591 177.674 176.094 -0.018 0.000 1.035 213 V CA 1.317 63.606 62.300 -0.018 0.000 1.084 213 V CB -0.610 31.203 31.823 -0.016 0.000 0.953 213 V HN 1.022 nan 8.190 nan 0.000 0.483 214 G N 3.450 112.237 108.800 -0.022 0.000 2.160 214 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.251 214 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.251 214 G C 0.414 175.299 174.900 -0.025 0.000 1.008 214 G CA -0.096 44.990 45.100 -0.023 0.000 0.724 214 G HN 1.404 nan 8.290 nan 0.000 0.514 215 G N -0.791 107.994 108.800 -0.026 0.000 2.367 215 G HA2 0.618 4.577 3.960 -0.002 0.000 0.314 215 G HA3 0.618 4.577 3.960 -0.002 0.000 0.314 215 G C -0.058 174.816 174.900 -0.043 0.000 1.130 215 G CA -0.623 44.462 45.100 -0.024 0.000 0.864 215 G HN 0.441 nan 8.290 nan 0.000 0.486 216 R N 0.949 121.420 120.500 -0.047 0.000 2.404 216 R HA 0.515 4.853 4.340 -0.002 0.000 0.291 216 R C -0.482 175.765 176.300 -0.088 0.000 1.025 216 R CA -0.424 55.608 56.100 -0.114 0.000 0.991 216 R CB 0.770 30.972 30.300 -0.162 0.000 1.053 216 R HN 0.431 nan 8.270 nan 0.000 0.479 217 I N 3.992 124.477 120.570 -0.143 0.000 2.418 217 I HA 0.261 4.430 4.170 -0.002 0.000 0.287 217 I C -1.047 175.001 176.117 -0.115 0.000 1.008 217 I CA -0.725 60.536 61.300 -0.065 0.000 1.104 217 I CB 1.434 39.413 38.000 -0.035 0.000 1.264 217 I HN 0.519 nan 8.210 nan 0.000 0.438 218 Y N 6.143 126.447 120.300 0.006 0.000 2.387 218 Y HA 0.662 5.211 4.550 -0.002 0.000 0.336 218 Y C 0.001 175.910 175.900 0.015 0.000 1.067 218 Y CA -0.501 57.606 58.100 0.013 0.000 1.114 218 Y CB 1.797 40.267 38.460 0.017 0.000 1.208 218 Y HN 0.339 nan 8.280 nan 0.000 0.458 219 I N 2.091 122.772 120.570 0.186 0.000 2.647 219 I HA 0.232 4.401 4.170 -0.002 0.000 0.295 219 I C -1.147 175.040 176.117 0.116 0.000 1.078 219 I CA -0.995 60.376 61.300 0.119 0.000 1.048 219 I CB 1.963 40.008 38.000 0.076 0.000 1.239 219 I HN 0.619 nan 8.210 nan 0.000 0.421 220 D N 4.660 125.117 120.400 0.095 0.000 3.620 220 D HA -0.224 4.415 4.640 -0.002 0.000 0.237 220 D C 0.222 176.571 176.300 0.081 0.000 1.111 220 D CA 1.126 55.176 54.000 0.084 0.000 1.070 220 D CB -0.539 40.306 40.800 0.074 0.000 0.891 220 D HN 0.806 nan 8.370 nan 0.000 0.412 221 D N 1.250 121.693 120.400 0.072 0.000 3.077 221 D HA -0.193 4.445 4.640 -0.002 0.000 0.217 221 D C 1.185 177.503 176.300 0.030 0.000 1.162 221 D CA 3.141 57.171 54.000 0.050 0.000 0.943 221 D CB -1.180 39.650 40.800 0.050 0.000 1.122 221 D HN 1.462 nan 8.370 nan 0.000 0.413 222 G N -1.317 107.523 108.800 0.066 0.000 2.159 222 G HA2 -0.348 3.610 3.960 -0.002 0.000 0.256 222 G HA3 -0.348 3.610 3.960 -0.002 0.000 0.256 222 G C 0.992 176.008 174.900 0.193 0.000 0.977 222 G CA 0.456 45.611 45.100 0.091 0.000 0.652 222 G HN 0.542 nan 8.290 nan 0.000 0.531 223 L N -0.098 121.203 121.223 0.131 0.000 2.552 223 L HA 0.323 4.662 4.340 -0.002 0.000 0.227 223 L C 0.773 177.712 176.870 0.115 0.000 1.146 223 L CA 0.408 55.315 54.840 0.112 0.000 0.858 223 L CB -0.051 42.052 42.059 0.073 0.000 0.969 223 L HN 0.202 nan 8.230 nan 0.000 0.451 224 I N -1.083 119.569 120.570 0.137 0.000 2.533 224 I HA 0.269 4.437 4.170 -0.002 0.000 0.290 224 I C -0.443 175.710 176.117 0.060 0.000 1.056 224 I CA -0.057 61.294 61.300 0.085 0.000 1.057 224 I CB 2.001 40.039 38.000 0.064 0.000 1.240 224 I HN -0.244 nan 8.210 nan 0.000 0.423 225 S N 7.224 122.904 115.700 -0.034 0.000 2.557 225 S HA 0.825 5.294 4.470 -0.002 0.000 0.291 225 S C -1.225 173.273 174.600 -0.170 0.000 1.116 225 S CA -0.474 57.603 58.200 -0.205 0.000 0.992 225 S CB 1.049 64.079 63.200 -0.284 0.000 1.028 225 S HN 0.456 nan 8.310 nan 0.000 0.484 226 L N 4.030 125.134 121.223 -0.198 0.000 2.381 226 L HA 0.717 5.056 4.340 -0.002 0.000 0.268 226 L C -1.002 175.786 176.870 -0.137 0.000 0.997 226 L CA -1.118 53.647 54.840 -0.125 0.000 0.818 226 L CB 2.237 44.251 42.059 -0.075 0.000 1.310 226 L HN 0.378 nan 8.230 nan 0.000 0.416 227 V N 2.749 122.604 119.914 -0.097 0.000 2.417 227 V HA 0.289 4.407 4.120 -0.002 0.000 0.291 227 V C 0.135 176.197 176.094 -0.054 0.000 1.024 227 V CA -0.795 61.457 62.300 -0.079 0.000 0.861 227 V CB 1.997 33.780 31.823 -0.067 0.000 0.985 227 V HN 0.429 nan 8.190 nan 0.000 0.436 228 V N 6.651 126.537 119.914 -0.046 0.000 2.381 228 V HA 0.165 4.284 4.120 -0.002 0.000 0.257 228 V C 0.487 176.563 176.094 -0.030 0.000 1.057 228 V CA 0.030 62.308 62.300 -0.036 0.000 1.013 228 V CB 0.144 31.947 31.823 -0.032 0.000 1.069 228 V HN 1.081 nan 8.190 nan 0.000 0.484 235 G N 0.612 109.360 108.800 -0.086 0.000 2.692 235 G HA2 0.638 4.596 3.960 -0.002 0.000 0.291 235 G HA3 0.638 4.596 3.960 -0.002 0.000 0.291 235 G C -1.479 173.379 174.900 -0.069 0.000 1.423 235 G CA -1.053 43.991 45.100 -0.094 0.000 0.843 235 G HN 0.050 nan 8.290 nan 0.000 0.486 236 L N 1.126 122.309 121.223 -0.067 0.000 2.281 236 L HA 0.312 4.650 4.340 -0.002 0.000 0.285 236 L C 0.156 177.001 176.870 -0.043 0.000 1.074 236 L CA -0.827 53.982 54.840 -0.052 0.000 0.817 236 L CB 1.448 43.477 42.059 -0.051 0.000 1.168 236 L HN 0.134 nan 8.230 nan 0.000 0.434 237 V N 2.882 122.775 119.914 -0.035 0.000 2.439 237 V HA 0.192 4.311 4.120 -0.002 0.000 0.271 237 V C 0.570 176.647 176.094 -0.027 0.000 1.040 237 V CA -0.205 62.078 62.300 -0.028 0.000 1.002 237 V CB 0.691 32.500 31.823 -0.023 0.000 1.000 237 V HN 0.887 nan 8.190 nan 0.000 0.477 238 T N 2.192 116.731 114.554 -0.025 0.000 2.861 238 T HA 0.570 4.919 4.350 -0.002 0.000 0.287 238 T C -0.711 173.975 174.700 -0.024 0.000 1.003 238 T CA -0.785 61.298 62.100 -0.028 0.000 0.977 238 T CB 1.880 70.729 68.868 -0.032 0.000 0.996 238 T HN 0.569 nan 8.240 nan 0.000 0.448 239 Q N 1.731 121.514 119.800 -0.029 0.000 2.235 239 Q HA 0.517 4.855 4.340 -0.002 0.000 0.250 239 Q C -0.793 175.188 176.000 -0.032 0.000 0.909 239 Q CA -0.837 54.951 55.803 -0.025 0.000 0.910 239 Q CB 1.163 29.886 28.738 -0.025 0.000 1.223 239 Q HN 0.681 nan 8.270 nan 0.000 0.432 240 V N 4.969 124.869 119.914 -0.023 0.000 2.381 240 V HA -0.040 4.079 4.120 -0.002 0.000 0.257 240 V C 1.075 177.150 176.094 -0.031 0.000 1.057 240 V CA 0.372 62.657 62.300 -0.026 0.000 1.013 240 V CB 0.543 32.360 31.823 -0.011 0.000 1.069 240 V HN 0.953 nan 8.190 nan 0.000 0.484 241 E N 4.260 124.429 120.200 -0.052 0.000 1.999 241 E HA -0.078 4.271 4.350 -0.002 0.000 0.194 241 E C 0.593 177.174 176.600 -0.032 0.000 0.995 241 E CA 0.704 57.073 56.400 -0.052 0.000 0.825 241 E CB 0.200 29.846 29.700 -0.089 0.000 0.777 241 E HN 0.666 nan 8.360 nan 0.000 0.459 242 N N 0.718 119.397 118.700 -0.036 0.000 2.426 242 N HA 0.189 4.928 4.740 -0.002 0.000 0.257 242 N C -0.299 175.215 175.510 0.007 0.000 1.002 242 N CA 0.001 53.050 53.050 -0.002 0.000 0.942 242 N CB 1.584 40.085 38.487 0.024 0.000 1.112 242 N HN 0.193 nan 8.380 nan 0.000 0.499 243 G N 0.027 108.835 108.800 0.012 0.000 2.543 243 G HA2 0.703 4.662 3.960 -0.002 0.000 0.290 243 G HA3 0.703 4.662 3.960 -0.002 0.000 0.290 243 G C 0.151 175.066 174.900 0.025 0.000 1.310 243 G CA -0.017 45.092 45.100 0.016 0.000 1.025 243 G HN 0.679 nan 8.290 nan 0.000 0.502 244 G N -3.029 105.786 108.800 0.026 0.000 2.359 244 G HA2 0.325 4.284 3.960 -0.002 0.000 0.303 244 G HA3 0.325 4.284 3.960 -0.002 0.000 0.303 244 G C -1.260 173.659 174.900 0.031 0.000 1.293 244 G CA -0.279 44.838 45.100 0.029 0.000 0.964 244 G HN 1.159 nan 8.290 nan 0.000 0.531 245 V N 0.962 120.895 119.914 0.031 0.000 2.387 245 V HA 0.478 4.596 4.120 -0.002 0.000 0.260 245 V C 0.503 176.619 176.094 0.036 0.000 1.054 245 V CA -0.085 62.234 62.300 0.031 0.000 0.967 245 V CB 0.557 32.396 31.823 0.027 0.000 1.036 245 V HN 0.882 nan 8.190 nan 0.000 0.481 246 L N 5.851 127.097 121.223 0.039 0.000 2.309 246 L HA 0.940 5.279 4.340 -0.002 0.000 0.282 246 L C 0.458 177.355 176.870 0.045 0.000 1.036 246 L CA 0.571 55.438 54.840 0.046 0.000 0.806 246 L CB 1.485 43.575 42.059 0.051 0.000 1.220 246 L HN 0.563 nan 8.230 nan 0.000 0.429 247 G N 1.945 110.774 108.800 0.047 0.000 3.107 247 G HA2 0.457 4.415 3.960 -0.002 0.000 0.232 247 G HA3 0.457 4.415 3.960 -0.002 0.000 0.232 247 G C -1.104 173.829 174.900 0.056 0.000 1.339 247 G CA -0.731 44.395 45.100 0.044 0.000 1.033 247 G HN 0.611 nan 8.290 nan 0.000 0.567 248 S N 0.218 115.948 115.700 0.051 0.000 2.523 248 S HA 0.379 4.848 4.470 -0.002 0.000 0.275 248 S C 0.243 174.890 174.600 0.079 0.000 1.281 248 S CA -0.299 57.938 58.200 0.062 0.000 1.050 248 S CB 0.429 63.656 63.200 0.044 0.000 0.937 248 S HN 0.508 nan 8.310 nan 0.000 0.492 249 R N 1.887 122.448 120.500 0.102 0.000 2.877 249 R HA -0.157 4.182 4.340 -0.002 0.000 0.275 249 R C -0.817 175.549 176.300 0.110 0.000 0.924 249 R CA 0.687 56.857 56.100 0.117 0.000 0.715 249 R CB -1.290 29.077 30.300 0.112 0.000 1.761 249 R HN 0.557 nan 8.270 nan 0.000 0.498 250 K N 0.071 120.532 120.400 0.101 0.000 2.395 250 K HA 0.428 4.747 4.320 -0.002 0.000 0.247 250 K C 0.543 177.191 176.600 0.080 0.000 0.973 250 K CA -0.486 55.858 56.287 0.095 0.000 0.828 250 K CB 1.880 34.432 32.500 0.086 0.000 1.272 250 K HN 0.319 nan 8.250 nan 0.000 0.439 251 G N 0.600 109.450 108.800 0.082 0.000 2.432 251 G HA2 0.289 4.248 3.960 -0.002 0.000 0.239 251 G HA3 0.289 4.248 3.960 -0.002 0.000 0.239 251 G C -0.562 174.374 174.900 0.059 0.000 1.291 251 G CA -0.223 44.917 45.100 0.066 0.000 0.863 251 G HN 0.208 nan 8.290 nan 0.000 0.560 252 V N 3.708 123.641 119.914 0.032 0.000 2.604 252 V HA 0.443 4.562 4.120 -0.002 0.000 0.305 252 V C -0.460 175.647 176.094 0.020 0.000 1.043 252 V CA -1.035 61.283 62.300 0.031 0.000 0.888 252 V CB 1.915 33.737 31.823 -0.001 0.000 0.995 252 V HN 0.803 nan 8.190 nan 0.000 0.429 253 N N 4.730 123.471 118.700 0.068 0.000 2.249 253 N HA 0.615 5.354 4.740 -0.002 0.000 0.296 253 N C -1.437 174.131 175.510 0.097 0.000 1.051 253 N CA -0.523 52.567 53.050 0.067 0.000 0.815 253 N CB 2.914 41.449 38.487 0.080 0.000 1.487 253 N HN 0.446 nan 8.380 nan 0.000 0.475 254 L N 1.981 123.233 121.223 0.048 0.000 2.384 254 L HA 0.436 4.775 4.340 -0.002 0.000 0.261 254 L C -2.514 174.390 176.870 0.058 0.000 1.024 254 L CA -1.717 53.158 54.840 0.058 0.000 0.899 254 L CB 1.151 43.224 42.059 0.024 0.000 1.243 254 L HN 0.168 nan 8.230 nan 0.000 0.449 255 P HA 0.216 nan 4.420 nan 0.000 0.274 255 P C 1.097 178.417 177.300 0.034 0.000 1.237 255 P CA 0.254 63.395 63.100 0.069 0.000 0.793 255 P CB 1.210 32.977 31.700 0.112 0.000 0.977 256 G N 0.113 108.906 108.800 -0.012 0.000 2.322 256 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.264 256 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.264 256 G C 0.461 175.347 174.900 -0.024 0.000 0.992 256 G CA 0.451 45.524 45.100 -0.045 0.000 0.624 256 G HN 0.908 nan 8.290 nan 0.000 0.543 257 A N 0.197 123.018 122.820 0.001 0.000 2.293 257 A HA 0.712 5.031 4.320 -0.002 0.000 0.302 257 A C 0.414 178.005 177.584 0.011 0.000 1.119 257 A CA 0.327 52.370 52.037 0.011 0.000 0.823 257 A CB 0.515 19.530 19.000 0.025 0.000 1.097 257 A HN 0.912 nan 8.150 nan 0.000 0.491 258 Q N 1.310 121.122 119.800 0.020 0.000 2.290 258 Q HA 0.602 4.940 4.340 -0.002 0.000 0.259 258 Q C -1.201 174.811 176.000 0.019 0.000 0.941 258 Q CA -0.651 55.164 55.803 0.021 0.000 0.912 258 Q CB 1.373 30.129 28.738 0.029 0.000 1.244 258 Q HN 0.305 nan 8.270 nan 0.000 0.441 259 V N 2.955 122.854 119.914 -0.026 0.000 2.532 259 V HA 0.105 4.224 4.120 -0.002 0.000 0.295 259 V C -0.003 176.075 176.094 -0.027 0.000 1.041 259 V CA -0.352 61.897 62.300 -0.085 0.000 0.926 259 V CB 1.600 33.266 31.823 -0.261 0.000 0.992 259 V HN 1.000 nan 8.190 nan 0.000 0.457 260 D N 2.053 122.472 120.400 0.033 0.000 2.479 260 D HA 0.132 4.771 4.640 -0.002 0.000 0.218 260 D C 0.150 176.475 176.300 0.041 0.000 1.177 260 D CA -0.462 53.566 54.000 0.046 0.000 0.830 260 D CB 0.196 41.040 40.800 0.073 0.000 1.014 260 D HN 0.266 nan 8.370 nan 0.000 0.503 261 L N 2.384 123.607 121.223 -0.001 0.000 2.485 261 L HA 0.283 4.622 4.340 -0.002 0.000 0.275 261 L C -2.026 174.825 176.870 -0.032 0.000 1.207 261 L CA -1.282 53.550 54.840 -0.013 0.000 0.855 261 L CB 0.024 42.014 42.059 -0.115 0.000 1.114 261 L HN -0.116 nan 8.230 nan 0.000 0.485 262 P HA 0.155 nan 4.420 nan 0.000 0.271 262 P C 0.528 177.822 177.300 -0.010 0.000 1.218 262 P CA -0.124 62.974 63.100 -0.002 0.000 0.780 262 P CB 0.582 32.287 31.700 0.010 0.000 0.901 263 G N 1.511 110.314 108.800 0.005 0.000 2.421 263 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.216 263 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.216 263 G C 0.060 174.975 174.900 0.025 0.000 1.171 263 G CA 0.569 45.682 45.100 0.022 0.000 0.775 263 G HN 0.394 nan 8.290 nan 0.000 0.543 264 L N 1.917 123.151 121.223 0.019 0.000 2.301 264 L HA 0.416 4.755 4.340 -0.002 0.000 0.278 264 L C 0.479 177.361 176.870 0.021 0.000 1.022 264 L CA -0.683 54.170 54.840 0.021 0.000 0.854 264 L CB 1.523 43.593 42.059 0.017 0.000 1.226 264 L HN 0.202 nan 8.230 nan 0.000 0.429 265 S N 1.019 116.734 115.700 0.025 0.000 2.632 265 S HA 0.345 4.814 4.470 -0.002 0.000 0.271 265 S C 1.036 175.657 174.600 0.036 0.000 1.260 265 S CA -0.631 57.585 58.200 0.028 0.000 1.010 265 S CB 1.169 64.385 63.200 0.026 0.000 0.965 265 S HN 0.633 nan 8.310 nan 0.000 0.534 266 E N 0.330 120.553 120.200 0.037 0.000 2.086 266 E HA -0.288 4.061 4.350 -0.002 0.000 0.200 266 E C 1.986 178.622 176.600 0.060 0.000 1.012 266 E CA 1.774 58.201 56.400 0.045 0.000 0.812 266 E CB -0.214 29.511 29.700 0.041 0.000 0.743 266 E HN 0.718 nan 8.360 nan 0.000 0.453 267 Q N 1.123 120.959 119.800 0.060 0.000 2.045 267 Q HA -0.215 4.124 4.340 -0.002 0.000 0.206 267 Q C 1.568 177.630 176.000 0.103 0.000 0.991 267 Q CA 1.963 57.815 55.803 0.081 0.000 0.851 267 Q CB -0.297 28.480 28.738 0.066 0.000 0.911 267 Q HN 0.292 nan 8.270 nan 0.000 0.418 268 D N -0.969 119.476 120.400 0.074 0.000 2.133 268 D HA -0.159 4.480 4.640 -0.002 0.000 0.195 268 D C 1.885 178.213 176.300 0.045 0.000 0.997 268 D CA 1.556 55.589 54.000 0.055 0.000 0.840 268 D CB -0.123 40.701 40.800 0.039 0.000 0.947 268 D HN 0.177 nan 8.370 nan 0.000 0.452 269 V N 1.122 121.067 119.914 0.052 0.000 2.307 269 V HA -0.223 3.895 4.120 -0.002 0.000 0.245 269 V C 2.584 178.725 176.094 0.078 0.000 1.045 269 V CA 1.464 63.793 62.300 0.047 0.000 1.024 269 V CB -0.356 31.493 31.823 0.043 0.000 0.651 269 V HN 0.115 nan 8.190 nan 0.000 0.449 270 R N -0.141 120.435 120.500 0.126 0.000 2.083 270 R HA -0.202 4.137 4.340 -0.002 0.000 0.237 270 R C 2.100 178.551 176.300 0.253 0.000 1.137 270 R CA 2.047 58.276 56.100 0.216 0.000 0.951 270 R CB -0.514 29.951 30.300 0.274 0.000 0.851 270 R HN 0.520 nan 8.270 nan 0.000 0.434 271 D N 0.537 121.069 120.400 0.220 0.000 2.104 271 D HA -0.163 4.476 4.640 -0.002 0.000 0.194 271 D C 1.952 178.199 176.300 -0.087 0.000 0.994 271 D CA 1.128 55.172 54.000 0.074 0.000 0.830 271 D CB -0.223 40.567 40.800 -0.017 0.000 0.959 271 D HN 0.169 nan 8.370 nan 0.000 0.452 272 L N 0.455 121.646 121.223 -0.054 0.000 2.017 272 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 272 L C 2.523 179.387 176.870 -0.011 0.000 1.073 272 L CA 0.939 55.738 54.840 -0.068 0.000 0.745 272 L CB -0.321 41.706 42.059 -0.054 0.000 0.894 272 L HN -0.025 nan 8.230 nan 0.000 0.432 273 R N -0.044 120.478 120.500 0.037 0.000 2.096 273 R HA -0.226 4.113 4.340 -0.002 0.000 0.240 273 R C 2.163 178.500 176.300 0.061 0.000 1.139 273 R CA 1.688 57.814 56.100 0.043 0.000 0.952 273 R CB -1.572 28.770 30.300 0.069 0.000 0.854 273 R HN 0.285 nan 8.270 nan 0.000 0.436 274 F N 1.618 121.540 119.950 -0.047 0.000 2.063 274 F HA -0.251 4.275 4.527 -0.002 0.000 0.298 274 F C 2.367 178.184 175.800 0.028 0.000 1.109 274 F CA 2.146 60.126 58.000 -0.033 0.000 1.212 274 F CB -0.829 38.009 39.000 -0.270 0.000 0.973 274 F HN 0.158 nan 8.300 nan 0.000 0.480 275 G N 0.128 109.002 108.800 0.123 0.000 2.529 275 G HA2 -0.307 3.651 3.960 -0.002 0.000 0.219 275 G HA3 -0.307 3.651 3.960 -0.002 0.000 0.219 275 G C 1.664 176.523 174.900 -0.068 0.000 1.177 275 G CA 1.842 46.943 45.100 0.001 0.000 0.773 275 G HN 0.403 nan 8.290 nan 0.000 0.573 276 V N 0.738 120.610 119.914 -0.070 0.000 2.261 276 V HA -0.192 3.927 4.120 -0.002 0.000 0.246 276 V C 2.610 178.633 176.094 -0.119 0.000 1.047 276 V CA 2.276 64.529 62.300 -0.079 0.000 1.015 276 V CB -0.805 30.980 31.823 -0.064 0.000 0.642 276 V HN 0.468 nan 8.190 nan 0.000 0.446 277 E N -0.401 119.703 120.200 -0.160 0.000 2.108 277 E HA -0.267 4.082 4.350 -0.002 0.000 0.203 277 E C 1.980 178.326 176.600 -0.424 0.000 1.022 277 E CA 1.797 58.030 56.400 -0.278 0.000 0.823 277 E CB -0.254 29.259 29.700 -0.311 0.000 0.744 277 E HN 0.718 nan 8.360 nan 0.000 0.456 278 H N -1.172 117.678 119.070 -0.367 0.000 2.539 278 H HA 0.141 4.696 4.556 -0.002 0.000 0.269 278 H C 0.946 176.175 175.328 -0.165 0.000 0.980 278 H CA 0.647 56.509 56.048 -0.310 0.000 1.152 278 H CB 0.866 30.333 29.762 -0.491 0.000 1.407 278 H HN 0.315 nan 8.280 nan 0.000 0.564 279 G N 2.082 110.847 108.800 -0.057 0.000 2.246 279 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.273 279 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.273 279 G C 0.619 175.512 174.900 -0.012 0.000 1.055 279 G CA 0.434 45.514 45.100 -0.034 0.000 0.851 279 G HN 0.401 nan 8.290 nan 0.000 0.500 280 V N -3.079 116.825 119.914 -0.018 0.000 3.139 280 V HA 0.431 4.550 4.120 -0.002 0.000 0.307 280 V C 1.005 177.073 176.094 -0.044 0.000 1.095 280 V CA 0.750 63.034 62.300 -0.027 0.000 1.160 280 V CB 1.194 32.989 31.823 -0.046 0.000 1.003 280 V HN 0.218 nan 8.190 nan 0.000 0.489 281 D N 1.740 122.108 120.400 -0.054 0.000 2.392 281 D HA 0.334 4.973 4.640 -0.002 0.000 0.206 281 D C 0.187 176.444 176.300 -0.071 0.000 1.046 281 D CA 0.798 54.772 54.000 -0.044 0.000 0.865 281 D CB 0.987 41.777 40.800 -0.016 0.000 0.969 281 D HN 0.576 nan 8.370 nan 0.000 0.509 282 I N 0.861 121.350 120.570 -0.135 0.000 2.722 282 I HA 0.129 4.298 4.170 -0.002 0.000 0.292 282 I C -1.002 174.960 176.117 -0.259 0.000 1.267 282 I CA -0.772 60.419 61.300 -0.181 0.000 1.036 282 I CB 3.303 41.146 38.000 -0.262 0.000 1.281 282 I HN -0.405 nan 8.210 nan 0.000 0.423 283 V N 5.928 125.744 119.914 -0.164 0.000 2.311 283 V HA 0.327 4.446 4.120 -0.002 0.000 0.275 283 V C -0.487 175.604 176.094 -0.005 0.000 1.022 283 V CA -0.407 61.811 62.300 -0.136 0.000 0.830 283 V CB 0.679 32.456 31.823 -0.076 0.000 1.012 283 V HN 0.332 nan 8.190 nan 0.000 0.452 284 F N 3.956 123.887 119.950 -0.032 0.000 2.487 284 F HA 0.434 4.959 4.527 -0.002 0.000 0.364 284 F C 0.950 176.730 175.800 -0.034 0.000 1.126 284 F CA -0.996 56.988 58.000 -0.027 0.000 1.135 284 F CB 0.276 39.267 39.000 -0.016 0.000 1.127 284 F HN 0.503 nan 8.300 nan 0.000 0.559 285 A N 3.538 126.444 122.820 0.143 0.000 2.310 285 A HA 0.501 4.820 4.320 -0.002 0.000 0.300 285 A C 0.568 178.184 177.584 0.053 0.000 1.269 285 A CA -0.444 51.636 52.037 0.072 0.000 0.909 285 A CB -0.076 18.948 19.000 0.040 0.000 1.144 285 A HN 0.636 nan 8.150 nan 0.000 0.540 286 S N 1.074 116.813 115.700 0.066 0.000 2.587 286 S HA 0.298 4.767 4.470 -0.002 0.000 0.260 286 S C 0.252 174.914 174.600 0.104 0.000 1.353 286 S CA 0.004 58.220 58.200 0.028 0.000 0.995 286 S CB -0.309 62.982 63.200 0.153 0.000 0.912 286 S HN 0.746 nan 8.310 nan 0.000 0.568 287 F N -0.878 119.073 119.950 0.001 0.000 2.974 287 F HA -0.168 4.357 4.527 -0.002 0.000 0.245 287 F C 0.464 176.260 175.800 -0.006 0.000 0.996 287 F CA -0.163 57.833 58.000 -0.007 0.000 0.832 287 F CB -2.057 36.933 39.000 -0.017 0.000 0.729 287 F HN 0.158 nan 8.300 nan 0.000 0.780 288 V N 1.329 121.290 119.914 0.078 0.000 2.434 288 V HA -0.073 4.046 4.120 -0.002 0.000 0.281 288 V C 1.361 177.484 176.094 0.047 0.000 1.005 288 V CA 0.678 63.008 62.300 0.049 0.000 1.089 288 V CB 0.660 32.488 31.823 0.008 0.000 0.978 288 V HN 0.385 nan 8.190 nan 0.000 0.474 289 R N 3.913 124.443 120.500 0.051 0.000 2.335 289 R HA 0.288 4.626 4.340 -0.002 0.000 0.210 289 R C 0.243 176.553 176.300 0.017 0.000 0.892 289 R CA -0.091 56.035 56.100 0.042 0.000 1.048 289 R CB 0.278 30.611 30.300 0.054 0.000 1.067 289 R HN 0.771 nan 8.270 nan 0.000 0.524 290 K N -1.649 118.753 120.400 0.004 0.000 2.622 290 K HA 0.471 4.790 4.320 -0.002 0.000 0.273 290 K C -0.079 176.510 176.600 -0.019 0.000 0.957 290 K CA -0.211 56.071 56.287 -0.009 0.000 0.861 290 K CB 0.973 33.473 32.500 0.001 0.000 1.405 290 K HN -0.153 nan 8.250 nan 0.000 0.406 291 A N 1.745 124.546 122.820 -0.031 0.000 1.944 291 A HA -0.325 3.994 4.320 -0.002 0.000 0.222 291 A C 2.187 179.758 177.584 -0.023 0.000 1.237 291 A CA 3.239 55.255 52.037 -0.035 0.000 0.668 291 A CB -1.459 17.521 19.000 -0.034 0.000 0.830 291 A HN 1.069 nan 8.150 nan 0.000 0.471 292 S N -0.519 115.173 115.700 -0.013 0.000 2.419 292 S HA -0.205 4.264 4.470 -0.002 0.000 0.233 292 S C 1.460 176.057 174.600 -0.005 0.000 1.016 292 S CA 1.557 59.752 58.200 -0.008 0.000 0.974 292 S CB -0.554 62.645 63.200 -0.003 0.000 0.786 292 S HN 0.542 nan 8.310 nan 0.000 0.492 293 D N 1.370 121.768 120.400 -0.002 0.000 2.117 293 D HA -0.083 4.556 4.640 -0.002 0.000 0.197 293 D C 2.189 178.487 176.300 -0.003 0.000 0.987 293 D CA 1.499 55.502 54.000 0.004 0.000 0.829 293 D CB -0.632 40.178 40.800 0.015 0.000 0.961 293 D HN 0.450 nan 8.370 nan 0.000 0.460 294 V N 0.314 120.220 119.914 -0.013 0.000 2.667 294 V HA -0.047 4.071 4.120 -0.002 0.000 0.252 294 V C 2.089 178.169 176.094 -0.023 0.000 1.065 294 V CA 1.778 64.067 62.300 -0.019 0.000 1.083 294 V CB -0.321 31.485 31.823 -0.029 0.000 0.692 294 V HN 0.120 nan 8.190 nan 0.000 0.468 295 A N 0.909 123.717 122.820 -0.020 0.000 1.859 295 A HA -0.139 4.179 4.320 -0.002 0.000 0.217 295 A C 2.590 180.161 177.584 -0.022 0.000 1.198 295 A CA 2.997 55.022 52.037 -0.020 0.000 0.629 295 A CB -1.471 17.521 19.000 -0.013 0.000 0.830 295 A HN 1.076 nan 8.150 nan 0.000 0.446 296 A N -0.594 122.218 122.820 -0.014 0.000 1.849 296 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 296 A C 2.209 179.780 177.584 -0.021 0.000 1.202 296 A CA 2.413 54.442 52.037 -0.012 0.000 0.629 296 A CB -1.420 17.579 19.000 -0.002 0.000 0.834 296 A HN 0.687 nan 8.150 nan 0.000 0.447 297 V N -0.160 119.742 119.914 -0.020 0.000 2.311 297 V HA -0.380 3.739 4.120 -0.002 0.000 0.256 297 V C 2.666 178.727 176.094 -0.055 0.000 1.077 297 V CA 2.708 64.989 62.300 -0.031 0.000 1.067 297 V CB -0.884 30.923 31.823 -0.026 0.000 0.659 297 V HN 0.598 nan 8.190 nan 0.000 0.451 298 R N -0.621 119.841 120.500 -0.062 0.000 2.075 298 R HA -0.076 4.263 4.340 -0.002 0.000 0.232 298 R C 2.412 178.647 176.300 -0.109 0.000 1.126 298 R CA 1.428 57.467 56.100 -0.103 0.000 0.963 298 R CB -0.499 29.745 30.300 -0.094 0.000 0.858 298 R HN 0.547 nan 8.270 nan 0.000 0.435 299 A N 0.707 123.489 122.820 -0.064 0.000 1.858 299 A HA -0.149 4.170 4.320 -0.002 0.000 0.216 299 A C 2.332 179.890 177.584 -0.043 0.000 1.190 299 A CA 1.810 53.820 52.037 -0.045 0.000 0.617 299 A CB -0.993 17.994 19.000 -0.021 0.000 0.827 299 A HN 0.470 nan 8.150 nan 0.000 0.443 300 A N -0.800 121.999 122.820 -0.034 0.000 1.917 300 A HA -0.120 4.199 4.320 -0.002 0.000 0.219 300 A C 2.034 179.593 177.584 -0.041 0.000 1.182 300 A CA 1.865 53.887 52.037 -0.025 0.000 0.633 300 A CB -0.678 18.312 19.000 -0.017 0.000 0.819 300 A HN 0.478 nan 8.150 nan 0.000 0.448 301 L N -1.044 120.138 121.223 -0.068 0.000 2.261 301 L HA 0.066 4.405 4.340 -0.002 0.000 0.216 301 L C 1.520 178.336 176.870 -0.089 0.000 1.114 301 L CA 1.341 56.129 54.840 -0.086 0.000 0.777 301 L CB -1.457 40.531 42.059 -0.119 0.000 0.910 301 L HN 0.797 nan 8.230 nan 0.000 0.440 302 G N -1.961 106.786 108.800 -0.089 0.000 2.915 302 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.337 302 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.337 302 G C -1.624 173.237 174.900 -0.064 0.000 1.477 302 G CA -0.242 44.822 45.100 -0.059 0.000 0.916 302 G HN 0.170 nan 8.290 nan 0.000 0.550 303 P HA -0.028 nan 4.420 nan 0.000 0.215 303 P C 1.548 178.915 177.300 0.111 0.000 1.153 303 P CA 1.781 64.952 63.100 0.119 0.000 0.853 303 P CB -0.019 31.731 31.700 0.084 0.000 0.788 304 E N -0.770 119.451 120.200 0.034 0.000 2.455 304 E HA -0.064 4.284 4.350 -0.002 0.000 0.202 304 E C 1.370 177.973 176.600 0.005 0.000 1.045 304 E CA 1.233 57.642 56.400 0.015 0.000 0.872 304 E CB -0.677 29.015 29.700 -0.013 0.000 0.792 304 E HN 0.327 nan 8.360 nan 0.000 0.542 305 G N -0.255 108.534 108.800 -0.018 0.000 4.250 305 G HA2 0.111 4.070 3.960 -0.002 0.000 0.295 305 G HA3 0.111 4.070 3.960 -0.002 0.000 0.295 305 G C 0.308 175.147 174.900 -0.101 0.000 1.081 305 G CA -0.447 44.619 45.100 -0.057 0.000 0.854 305 G HN 0.131 nan 8.290 nan 0.000 0.524 306 H N 0.219 119.272 119.070 -0.027 0.000 2.421 306 H HA -0.033 4.521 4.556 -0.002 0.000 0.298 306 H C 2.677 177.988 175.328 -0.028 0.000 1.087 306 H CA 1.915 57.946 56.048 -0.028 0.000 1.330 306 H CB 0.429 30.174 29.762 -0.028 0.000 1.388 306 H HN 0.388 nan 8.280 nan 0.000 0.526 307 G N 0.432 109.275 108.800 0.073 0.000 2.509 307 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.218 307 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.218 307 G C 0.588 175.491 174.900 0.004 0.000 1.124 307 G CA -0.027 45.093 45.100 0.033 0.000 0.776 307 G HN 0.241 nan 8.290 nan 0.000 0.547 308 I N 1.621 122.180 120.570 -0.019 0.000 2.598 308 I HA 0.088 4.257 4.170 -0.002 0.000 0.284 308 I C -0.048 176.050 176.117 -0.031 0.000 1.140 308 I CA -0.092 61.186 61.300 -0.036 0.000 1.420 308 I CB 0.752 38.715 38.000 -0.061 0.000 1.387 308 I HN -0.074 nan 8.210 nan 0.000 0.553 309 K N 7.691 128.077 120.400 -0.024 0.000 2.234 309 K HA 0.493 4.812 4.320 -0.002 0.000 0.282 309 K C -0.382 176.215 176.600 -0.006 0.000 1.039 309 K CA -0.377 55.907 56.287 -0.006 0.000 0.928 309 K CB 1.631 34.139 32.500 0.013 0.000 1.039 309 K HN 0.521 nan 8.250 nan 0.000 0.470 310 I N 4.857 125.428 120.570 0.002 0.000 2.328 310 I HA 0.207 4.376 4.170 -0.002 0.000 0.287 310 I C -0.055 176.089 176.117 0.044 0.000 1.012 310 I CA -0.692 60.615 61.300 0.012 0.000 1.195 310 I CB 0.853 38.846 38.000 -0.012 0.000 1.350 310 I HN 0.231 nan 8.210 nan 0.000 0.464 311 I N 5.284 125.920 120.570 0.110 0.000 2.307 311 I HA 0.199 4.368 4.170 -0.002 0.000 0.289 311 I C 0.457 176.623 176.117 0.082 0.000 1.021 311 I CA -0.054 61.323 61.300 0.128 0.000 1.224 311 I CB 1.130 39.307 38.000 0.295 0.000 1.376 311 I HN 0.457 nan 8.210 nan 0.000 0.470 312 S N 6.892 122.602 115.700 0.016 0.000 2.528 312 S HA 0.247 4.715 4.470 -0.002 0.000 0.277 312 S C 0.286 174.870 174.600 -0.027 0.000 1.297 312 S CA -0.589 57.607 58.200 -0.007 0.000 1.052 312 S CB 0.776 63.954 63.200 -0.037 0.000 0.917 312 S HN 0.362 nan 8.310 nan 0.000 0.492 313 K N 2.837 123.210 120.400 -0.044 0.000 2.227 313 K HA 0.373 4.692 4.320 -0.002 0.000 0.280 313 K C -0.669 175.870 176.600 -0.102 0.000 1.041 313 K CA -0.472 55.753 56.287 -0.104 0.000 0.905 313 K CB 0.809 33.216 32.500 -0.155 0.000 1.068 313 K HN 0.426 nan 8.250 nan 0.000 0.470 314 I N 3.162 123.679 120.570 -0.088 0.000 2.330 314 I HA 0.159 4.328 4.170 -0.002 0.000 0.289 314 I C 0.603 176.655 176.117 -0.109 0.000 1.001 314 I CA 0.074 61.346 61.300 -0.047 0.000 1.193 314 I CB 1.231 39.257 38.000 0.044 0.000 1.345 314 I HN 0.754 nan 8.210 nan 0.000 0.461 315 E N 4.202 124.330 120.200 -0.119 0.000 2.702 315 E HA 0.090 4.439 4.350 -0.002 0.000 0.225 315 E C -0.678 175.911 176.600 -0.018 0.000 0.942 315 E CA -0.145 56.153 56.400 -0.169 0.000 1.210 315 E CB 0.860 30.248 29.700 -0.519 0.000 1.143 315 E HN 0.813 nan 8.360 nan 0.000 0.544 316 N N -1.800 116.922 118.700 0.038 0.000 3.020 316 N HA 0.024 4.763 4.740 -0.002 0.000 0.248 316 N C 0.303 175.869 175.510 0.094 0.000 1.480 316 N CA -0.677 52.431 53.050 0.096 0.000 0.874 316 N CB 0.421 39.003 38.487 0.159 0.000 1.433 316 N HN -0.194 nan 8.380 nan 0.000 0.530 317 H N -0.175 118.911 119.070 0.025 0.000 2.289 317 H HA -0.204 4.351 4.556 -0.002 0.000 0.294 317 H C 1.117 176.459 175.328 0.024 0.000 1.095 317 H CA 2.765 58.822 56.048 0.015 0.000 1.256 317 H CB 0.206 29.976 29.762 0.014 0.000 1.359 317 H HN 0.820 nan 8.280 nan 0.000 0.487 318 E N -0.398 119.846 120.200 0.073 0.000 2.070 318 E HA -0.147 4.202 4.350 -0.002 0.000 0.197 318 E C 2.498 179.092 176.600 -0.011 0.000 1.004 318 E CA 1.390 57.801 56.400 0.019 0.000 0.805 318 E CB -0.542 29.197 29.700 0.065 0.000 0.744 318 E HN 0.584 nan 8.360 nan 0.000 0.451 319 G N 0.185 108.998 108.800 0.022 0.000 2.469 319 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.219 319 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.219 319 G C 1.667 176.592 174.900 0.041 0.000 1.150 319 G CA 1.168 46.288 45.100 0.032 0.000 0.763 319 G HN 0.271 nan 8.290 nan 0.000 0.561 320 V N 0.655 120.553 119.914 -0.026 0.000 2.307 320 V HA -0.105 4.014 4.120 -0.002 0.000 0.245 320 V C 2.834 178.888 176.094 -0.066 0.000 1.045 320 V CA 1.866 64.130 62.300 -0.059 0.000 1.024 320 V CB -0.287 31.450 31.823 -0.143 0.000 0.651 320 V HN 0.191 nan 8.190 nan 0.000 0.449 321 K N 0.383 120.683 120.400 -0.167 0.000 2.209 321 K HA -0.063 4.256 4.320 -0.002 0.000 0.204 321 K C 1.836 178.426 176.600 -0.017 0.000 1.048 321 K CA 1.173 57.389 56.287 -0.119 0.000 0.940 321 K CB -0.241 32.156 32.500 -0.172 0.000 0.729 321 K HN 0.476 nan 8.250 nan 0.000 0.451 322 R N -0.751 119.755 120.500 0.010 0.000 2.468 322 R HA 0.110 4.449 4.340 -0.002 0.000 0.280 322 R C 1.476 177.792 176.300 0.026 0.000 0.963 322 R CA -0.337 55.771 56.100 0.015 0.000 1.083 322 R CB -0.173 30.124 30.300 -0.004 0.000 1.200 322 R HN 0.025 nan 8.270 nan 0.000 0.541 323 F N 2.908 122.821 119.950 -0.061 0.000 2.045 323 F HA -0.355 4.171 4.527 -0.002 0.000 0.297 323 F C 1.595 177.369 175.800 -0.043 0.000 1.114 323 F CA 2.096 60.063 58.000 -0.055 0.000 1.207 323 F CB 0.012 38.973 39.000 -0.066 0.000 0.964 323 F HN -0.006 nan 8.300 nan 0.000 0.486 324 D N 0.002 120.434 120.400 0.053 0.000 2.158 324 D HA -0.236 4.402 4.640 -0.002 0.000 0.197 324 D C 2.198 178.413 176.300 -0.141 0.000 0.995 324 D CA 1.702 55.679 54.000 -0.039 0.000 0.846 324 D CB -0.527 40.309 40.800 0.060 0.000 0.941 324 D HN 0.742 nan 8.370 nan 0.000 0.456 325 E N 0.689 120.825 120.200 -0.108 0.000 2.046 325 E HA -0.120 4.229 4.350 -0.002 0.000 0.190 325 E C 2.315 178.822 176.600 -0.156 0.000 0.982 325 E CA 0.577 56.917 56.400 -0.100 0.000 0.800 325 E CB -0.450 29.216 29.700 -0.057 0.000 0.756 325 E HN 0.226 nan 8.360 nan 0.000 0.449 326 I N 1.481 121.929 120.570 -0.204 0.000 2.163 326 I HA -0.282 3.887 4.170 -0.002 0.000 0.243 326 I C 2.847 178.782 176.117 -0.303 0.000 1.085 326 I CA 1.057 62.221 61.300 -0.226 0.000 1.347 326 I CB -0.507 37.364 38.000 -0.215 0.000 1.044 326 I HN 0.258 nan 8.210 nan 0.000 0.408 327 L N 0.859 121.769 121.223 -0.522 0.000 2.043 327 L HA -0.281 4.058 4.340 -0.002 0.000 0.212 327 L C 2.568 179.300 176.870 -0.230 0.000 1.075 327 L CA 1.900 56.456 54.840 -0.474 0.000 0.752 327 L CB -0.367 41.288 42.059 -0.673 0.000 0.891 327 L HN 0.357 nan 8.230 nan 0.000 0.432 328 E N -0.901 119.191 120.200 -0.181 0.000 2.085 328 E HA -0.236 4.113 4.350 -0.002 0.000 0.194 328 E C 2.048 178.600 176.600 -0.080 0.000 0.994 328 E CA 1.497 57.835 56.400 -0.102 0.000 0.801 328 E CB 0.089 29.741 29.700 -0.080 0.000 0.743 328 E HN 0.327 nan 8.360 nan 0.000 0.453 329 V N 0.412 120.273 119.914 -0.088 0.000 3.306 329 V HA -0.017 4.102 4.120 -0.002 0.000 0.264 329 V C 0.268 176.326 176.094 -0.060 0.000 1.149 329 V CA 0.468 62.730 62.300 -0.064 0.000 1.143 329 V CB 0.455 32.242 31.823 -0.060 0.000 0.767 329 V HN 0.105 nan 8.190 nan 0.000 0.476 330 S N -0.314 115.339 115.700 -0.079 0.000 2.690 330 S HA 0.324 4.793 4.470 -0.002 0.000 0.291 330 S C 0.479 175.055 174.600 -0.041 0.000 1.138 330 S CA -0.664 57.500 58.200 -0.060 0.000 1.013 330 S CB 1.378 64.531 63.200 -0.079 0.000 1.053 330 S HN 0.331 nan 8.310 nan 0.000 0.539 331 D N 0.566 120.955 120.400 -0.018 0.000 2.355 331 D HA 0.263 4.901 4.640 -0.002 0.000 0.218 331 D C 0.853 177.156 176.300 0.005 0.000 1.004 331 D CA 0.532 54.531 54.000 -0.002 0.000 0.880 331 D CB 0.344 41.152 40.800 0.012 0.000 0.911 331 D HN 0.670 nan 8.370 nan 0.000 0.528 332 G N -0.176 108.623 108.800 -0.002 0.000 2.321 332 G HA2 0.381 4.340 3.960 -0.002 0.000 0.296 332 G HA3 0.381 4.340 3.960 -0.002 0.000 0.296 332 G C -1.847 173.056 174.900 0.004 0.000 1.287 332 G CA -0.685 44.421 45.100 0.010 0.000 0.846 332 G HN -0.049 nan 8.290 nan 0.000 0.508 333 I N 0.204 120.785 120.570 0.019 0.000 2.994 333 I HA 0.597 4.766 4.170 -0.002 0.000 0.306 333 I C -0.572 175.528 176.117 -0.029 0.000 1.195 333 I CA -0.716 60.595 61.300 0.018 0.000 1.001 333 I CB 2.202 40.268 38.000 0.109 0.000 1.244 333 I HN 0.748 nan 8.210 nan 0.000 0.437 334 M N 4.450 124.006 119.600 -0.075 0.000 2.321 334 M HA 0.471 4.950 4.480 -0.002 0.000 0.315 334 M C -1.539 174.696 176.300 -0.109 0.000 1.052 334 M CA -0.658 54.548 55.300 -0.156 0.000 0.936 334 M CB 1.810 34.221 32.600 -0.314 0.000 1.639 334 M HN 0.258 nan 8.290 nan 0.000 0.433 335 V N 5.145 125.000 119.914 -0.100 0.000 2.313 335 V HA 0.280 4.399 4.120 -0.002 0.000 0.252 335 V C 0.656 176.684 176.094 -0.110 0.000 1.112 335 V CA -0.420 61.828 62.300 -0.086 0.000 0.984 335 V CB -0.028 31.750 31.823 -0.075 0.000 1.157 335 V HN 0.891 nan 8.190 nan 0.000 0.493 336 A N 5.386 128.127 122.820 -0.132 0.000 2.899 336 A HA 0.232 4.550 4.320 -0.002 0.000 0.287 336 A C 1.497 179.011 177.584 -0.118 0.000 1.715 336 A CA -0.197 51.749 52.037 -0.152 0.000 1.393 336 A CB -0.454 18.415 19.000 -0.218 0.000 1.070 336 A HN 0.861 nan 8.150 nan 0.000 0.587 337 R N 1.519 121.967 120.500 -0.087 0.000 2.189 337 R HA -0.068 4.271 4.340 -0.002 0.000 0.223 337 R C 2.230 178.495 176.300 -0.057 0.000 1.092 337 R CA 1.149 57.211 56.100 -0.063 0.000 0.989 337 R CB -0.069 30.206 30.300 -0.042 0.000 0.876 337 R HN 0.698 nan 8.270 nan 0.000 0.457 338 G N 1.394 110.158 108.800 -0.059 0.000 2.666 338 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.215 338 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.215 338 G C 0.926 175.797 174.900 -0.048 0.000 1.294 338 G CA 1.109 46.183 45.100 -0.043 0.000 0.811 338 G HN 0.186 nan 8.290 nan 0.000 0.594 339 D N 0.188 120.554 120.400 -0.056 0.000 2.092 339 D HA -0.128 4.511 4.640 -0.002 0.000 0.193 339 D C 2.508 178.790 176.300 -0.030 0.000 0.994 339 D CA 1.175 55.164 54.000 -0.019 0.000 0.828 339 D CB -0.355 40.417 40.800 -0.047 0.000 0.963 339 D HN 0.116 nan 8.370 nan 0.000 0.450 340 L N 1.274 122.459 121.223 -0.063 0.000 2.103 340 L HA -0.156 4.183 4.340 -0.002 0.000 0.215 340 L C 2.145 178.991 176.870 -0.040 0.000 1.080 340 L CA 2.121 56.935 54.840 -0.044 0.000 0.764 340 L CB -0.915 41.106 42.059 -0.062 0.000 0.890 340 L HN 0.059 nan 8.230 nan 0.000 0.435 341 G N -1.886 106.881 108.800 -0.055 0.000 2.848 341 G HA2 0.011 3.970 3.960 -0.002 0.000 0.208 341 G HA3 0.011 3.970 3.960 -0.002 0.000 0.208 341 G C 1.317 176.143 174.900 -0.122 0.000 1.152 341 G CA 0.691 45.752 45.100 -0.065 0.000 0.789 341 G HN 0.525 nan 8.290 nan 0.000 0.531 342 I N -1.104 119.382 120.570 -0.140 0.000 3.971 342 I HA 0.149 4.318 4.170 -0.002 0.000 0.303 342 I C 2.058 178.085 176.117 -0.150 0.000 1.233 342 I CA 0.015 61.153 61.300 -0.269 0.000 1.346 342 I CB 0.246 38.084 38.000 -0.271 0.000 1.273 342 I HN -0.095 nan 8.210 nan 0.000 0.448 343 E N 2.074 122.249 120.200 -0.042 0.000 2.106 343 E HA -0.018 4.331 4.350 -0.002 0.000 0.192 343 E C 0.935 177.549 176.600 0.023 0.000 0.984 343 E CA 0.996 57.407 56.400 0.020 0.000 0.806 343 E CB 0.145 29.884 29.700 0.064 0.000 0.750 343 E HN 0.537 nan 8.360 nan 0.000 0.458 344 I N -1.654 118.925 120.570 0.015 0.000 2.863 344 I HA 0.456 4.625 4.170 -0.002 0.000 0.311 344 I C -2.616 173.501 176.117 0.001 0.000 1.026 344 I CA -2.915 58.401 61.300 0.027 0.000 1.077 344 I CB 1.664 39.702 38.000 0.064 0.000 1.262 344 I HN -0.341 nan 8.210 nan 0.000 0.461 345 P HA 0.064 nan 4.420 nan 0.000 0.267 345 P C 0.375 177.683 177.300 0.013 0.000 1.200 345 P CA 0.101 63.212 63.100 0.019 0.000 0.772 345 P CB 0.867 32.588 31.700 0.034 0.000 0.855 346 A N 3.451 126.276 122.820 0.007 0.000 1.917 346 A HA -0.254 4.065 4.320 -0.002 0.000 0.219 346 A C 1.709 179.333 177.584 0.066 0.000 1.182 346 A CA 1.838 53.885 52.037 0.016 0.000 0.633 346 A CB -1.247 17.757 19.000 0.007 0.000 0.819 346 A HN 0.589 nan 8.150 nan 0.000 0.448 347 E N -0.043 120.207 120.200 0.083 0.000 2.333 347 E HA -0.166 4.183 4.350 -0.002 0.000 0.200 347 E C 1.657 178.401 176.600 0.240 0.000 1.010 347 E CA 1.552 58.042 56.400 0.149 0.000 0.841 347 E CB -0.186 29.588 29.700 0.124 0.000 0.757 347 E HN 0.704 nan 8.360 nan 0.000 0.508 348 K N -0.521 119.945 120.400 0.111 0.000 2.370 348 K HA 0.127 4.446 4.320 -0.002 0.000 0.194 348 K C 1.714 178.255 176.600 -0.097 0.000 1.070 348 K CA 0.070 56.351 56.287 -0.010 0.000 0.998 348 K CB 0.529 33.012 32.500 -0.027 0.000 0.911 348 K HN -0.072 nan 8.250 nan 0.000 0.533 349 V N 2.343 122.259 119.914 0.002 0.000 2.278 349 V HA -0.342 3.777 4.120 -0.002 0.000 0.251 349 V C 2.132 178.198 176.094 -0.047 0.000 1.062 349 V CA 2.343 64.629 62.300 -0.023 0.000 1.038 349 V CB -0.787 31.046 31.823 0.017 0.000 0.646 349 V HN 0.360 nan 8.190 nan 0.000 0.447 350 F N 0.782 120.709 119.950 -0.038 0.000 2.087 350 F HA -0.247 4.278 4.527 -0.002 0.000 0.299 350 F C 2.025 177.795 175.800 -0.050 0.000 1.100 350 F CA 1.920 59.897 58.000 -0.039 0.000 1.226 350 F CB -1.425 37.558 39.000 -0.027 0.000 0.983 350 F HN 0.109 nan 8.300 nan 0.000 0.479 351 L N 0.932 121.421 121.223 -1.224 0.000 1.990 351 L HA -0.226 4.113 4.340 -0.002 0.000 0.213 351 L C 3.072 179.699 176.870 -0.405 0.000 1.072 351 L CA 1.641 55.986 54.840 -0.826 0.000 0.755 351 L CB -1.431 40.166 42.059 -0.769 0.000 0.889 351 L HN 0.397 nan 8.230 nan 0.000 0.432 352 A N -0.479 122.150 122.820 -0.318 0.000 1.908 352 A HA -0.315 4.004 4.320 -0.002 0.000 0.218 352 A C 2.310 179.757 177.584 -0.229 0.000 1.181 352 A CA 2.186 54.077 52.037 -0.244 0.000 0.627 352 A CB -0.699 18.195 19.000 -0.177 0.000 0.818 352 A HN 0.592 nan 8.150 nan 0.000 0.445 353 Q N -0.414 119.285 119.800 -0.167 0.000 2.083 353 Q HA -0.153 4.186 4.340 -0.002 0.000 0.198 353 Q C 1.894 177.821 176.000 -0.122 0.000 0.969 353 Q CA 1.698 57.430 55.803 -0.118 0.000 0.838 353 Q CB -0.170 28.539 28.738 -0.049 0.000 0.900 353 Q HN 0.643 nan 8.270 nan 0.000 0.436 354 K N -0.048 120.285 120.400 -0.111 0.000 2.217 354 K HA -0.074 4.245 4.320 -0.002 0.000 0.202 354 K C 2.151 178.671 176.600 -0.133 0.000 1.051 354 K CA 0.989 57.227 56.287 -0.082 0.000 0.952 354 K CB -0.078 32.408 32.500 -0.023 0.000 0.736 354 K HN 0.329 nan 8.250 nan 0.000 0.453 355 M N 0.703 120.182 119.600 -0.202 0.000 2.098 355 M HA -0.116 4.363 4.480 -0.002 0.000 0.262 355 M C 1.923 178.027 176.300 -0.326 0.000 1.072 355 M CA 1.774 56.926 55.300 -0.246 0.000 1.133 355 M CB -0.232 32.196 32.600 -0.287 0.000 1.344 355 M HN 0.134 nan 8.290 nan 0.000 0.414 356 M N 0.069 119.400 119.600 -0.448 0.000 2.117 356 M HA -0.210 4.268 4.480 -0.002 0.000 0.262 356 M C 2.143 178.322 176.300 -0.202 0.000 1.065 356 M CA 1.587 56.519 55.300 -0.613 0.000 1.114 356 M CB -0.599 31.623 32.600 -0.629 0.000 1.361 356 M HN 0.255 nan 8.290 nan 0.000 0.408 357 I N 0.059 120.553 120.570 -0.128 0.000 2.208 357 I HA -0.230 3.939 4.170 -0.002 0.000 0.245 357 I C 2.596 178.691 176.117 -0.038 0.000 1.097 357 I CA 1.439 62.710 61.300 -0.050 0.000 1.363 357 I CB -0.999 36.974 38.000 -0.044 0.000 1.051 357 I HN 0.390 nan 8.210 nan 0.000 0.413 358 G N 0.528 109.288 108.800 -0.067 0.000 2.480 358 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.216 358 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.216 358 G C 1.761 176.649 174.900 -0.019 0.000 1.200 358 G CA 0.715 45.785 45.100 -0.049 0.000 0.782 358 G HN 0.223 nan 8.290 nan 0.000 0.554 359 R N -0.623 119.865 120.500 -0.020 0.000 2.083 359 R HA -0.079 4.260 4.340 -0.002 0.000 0.237 359 R C 2.799 179.169 176.300 0.117 0.000 1.137 359 R CA 1.658 57.803 56.100 0.075 0.000 0.951 359 R CB -0.904 29.504 30.300 0.179 0.000 0.851 359 R HN 0.429 nan 8.270 nan 0.000 0.434 360 C N 0.259 119.647 119.300 0.145 0.000 2.393 360 C HA -0.136 4.322 4.460 -0.002 0.000 0.276 360 C C 2.178 177.190 174.990 0.037 0.000 1.215 360 C CA 1.081 60.165 59.018 0.110 0.000 1.743 360 C CB -1.346 26.463 27.740 0.115 0.000 2.044 360 C HN 0.620 nan 8.230 nan 0.000 0.464 361 N N 0.545 119.255 118.700 0.016 0.000 2.049 361 N HA -0.244 4.495 4.740 -0.002 0.000 0.198 361 N C 1.562 177.059 175.510 -0.020 0.000 1.030 361 N CA 1.492 54.536 53.050 -0.010 0.000 0.870 361 N CB -0.363 38.118 38.487 -0.010 0.000 1.045 361 N HN 0.359 nan 8.380 nan 0.000 0.434 362 L N 1.030 122.251 121.223 -0.003 0.000 2.043 362 L HA -0.174 4.165 4.340 -0.002 0.000 0.212 362 L C 2.175 179.037 176.870 -0.013 0.000 1.075 362 L CA 1.603 56.440 54.840 -0.004 0.000 0.752 362 L CB -0.385 41.681 42.059 0.013 0.000 0.891 362 L HN 0.146 nan 8.230 nan 0.000 0.432 363 A N -1.491 121.329 122.820 -0.000 0.000 2.169 363 A HA 0.323 4.641 4.320 -0.002 0.000 0.212 363 A C 1.608 179.173 177.584 -0.032 0.000 1.153 363 A CA 0.656 52.688 52.037 -0.008 0.000 0.756 363 A CB -0.693 18.309 19.000 0.003 0.000 0.813 363 A HN 0.689 nan 8.150 nan 0.000 0.471 364 G N -0.296 108.474 108.800 -0.050 0.000 2.225 364 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.264 364 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.264 364 G C -0.082 174.794 174.900 -0.039 0.000 1.060 364 G CA 0.551 45.606 45.100 -0.076 0.000 0.833 364 G HN 0.583 nan 8.290 nan 0.000 0.498 365 K N 0.122 120.513 120.400 -0.016 0.000 2.259 365 K HA 0.494 4.813 4.320 -0.002 0.000 0.252 365 K C -2.685 173.918 176.600 0.006 0.000 0.936 365 K CA -2.226 54.060 56.287 -0.002 0.000 0.810 365 K CB 2.244 34.743 32.500 -0.002 0.000 1.143 365 K HN -0.060 nan 8.250 nan 0.000 0.427 366 P HA -0.026 nan 4.420 nan 0.000 0.265 366 P C -0.969 176.344 177.300 0.022 0.000 1.193 366 P CA -0.234 62.877 63.100 0.017 0.000 0.765 366 P CB 0.622 32.342 31.700 0.034 0.000 0.823 367 V N 4.764 124.687 119.914 0.015 0.000 2.656 367 V HA 0.456 4.574 4.120 -0.002 0.000 0.307 367 V C -0.936 175.150 176.094 -0.014 0.000 1.051 367 V CA -0.804 61.502 62.300 0.010 0.000 0.893 367 V CB 2.363 34.199 31.823 0.021 0.000 0.999 367 V HN 0.137 nan 8.190 nan 0.000 0.426 368 V N 5.999 125.884 119.914 -0.048 0.000 2.448 368 V HA 0.442 4.561 4.120 -0.002 0.000 0.295 368 V C -0.024 176.013 176.094 -0.094 0.000 1.025 368 V CA -0.568 61.679 62.300 -0.088 0.000 0.859 368 V CB 1.513 33.217 31.823 -0.198 0.000 0.988 368 V HN 1.037 nan 8.190 nan 0.000 0.431 369 C N 5.360 124.617 119.300 -0.071 0.000 2.330 369 C HA 0.921 5.380 4.460 -0.002 0.000 0.344 369 C C 0.380 175.326 174.990 -0.073 0.000 1.273 369 C CA 0.042 59.022 59.018 -0.064 0.000 1.879 369 C CB -0.219 27.500 27.740 -0.035 0.000 2.376 369 C HN 1.115 nan 8.230 nan 0.000 0.534 370 A N 4.164 126.937 122.820 -0.078 0.000 2.572 370 A HA 0.900 5.218 4.320 -0.002 0.000 0.295 370 A C -0.276 177.276 177.584 -0.053 0.000 1.072 370 A CA -0.093 51.897 52.037 -0.078 0.000 0.691 370 A CB 1.056 19.977 19.000 -0.132 0.000 1.291 370 A HN 1.536 nan 8.150 nan 0.000 0.404 371 T N 1.311 115.846 114.554 -0.031 0.000 0.575 371 T HA -0.077 4.272 4.350 -0.002 0.000 0.770 371 T C 0.089 174.786 174.700 -0.006 0.000 0.992 371 T CA 0.646 62.737 62.100 -0.016 0.000 4.059 371 T CB -1.294 67.557 68.868 -0.027 0.000 2.293 371 T HN 1.656 nan 8.240 nan 0.000 0.396 372 Q N -0.025 119.779 119.800 0.007 0.000 2.481 372 Q HA -0.266 4.072 4.340 -0.002 0.000 0.258 372 Q C 1.498 177.504 176.000 0.009 0.000 0.961 372 Q CA 1.512 57.321 55.803 0.010 0.000 1.121 372 Q CB -1.178 27.564 28.738 0.007 0.000 1.503 372 Q HN 0.851 nan 8.270 nan 0.000 0.544 373 M N -0.852 118.753 119.600 0.009 0.000 2.229 373 M HA -0.125 4.354 4.480 -0.002 0.000 0.264 373 M C 0.806 177.112 176.300 0.011 0.000 1.063 373 M CA 1.232 56.536 55.300 0.008 0.000 1.114 373 M CB 0.141 32.745 32.600 0.007 0.000 1.387 373 M HN 0.120 nan 8.290 nan 0.000 0.420 374 L N -0.336 120.898 121.223 0.017 0.000 3.288 374 L HA 0.188 4.527 4.340 -0.002 0.000 0.293 374 L C 1.319 178.202 176.870 0.023 0.000 1.294 374 L CA 0.186 55.037 54.840 0.018 0.000 1.006 374 L CB -0.166 41.907 42.059 0.024 0.000 1.407 374 L HN 0.057 nan 8.230 nan 0.000 0.592 375 E N 0.350 120.563 120.200 0.023 0.000 2.068 375 E HA -0.298 4.051 4.350 -0.002 0.000 0.207 375 E C 2.030 178.650 176.600 0.034 0.000 1.032 375 E CA 2.077 58.495 56.400 0.030 0.000 0.839 375 E CB -0.110 29.605 29.700 0.025 0.000 0.758 375 E HN 0.596 nan 8.360 nan 0.000 0.457 376 S N 0.731 116.444 115.700 0.021 0.000 2.420 376 S HA -0.169 4.299 4.470 -0.002 0.000 0.237 376 S C 1.972 176.588 174.600 0.027 0.000 1.023 376 S CA 1.273 59.485 58.200 0.020 0.000 0.991 376 S CB -0.458 62.742 63.200 0.001 0.000 0.792 376 S HN 0.219 nan 8.310 nan 0.000 0.488 377 M N 0.472 120.085 119.600 0.021 0.000 2.706 377 M HA 0.098 4.576 4.480 -0.002 0.000 0.251 377 M C 1.559 177.956 176.300 0.163 0.000 1.070 377 M CA 0.816 56.139 55.300 0.039 0.000 1.073 377 M CB -0.643 31.971 32.600 0.023 0.000 1.449 377 M HN 0.381 nan 8.290 nan 0.000 0.531 378 I N -0.649 120.000 120.570 0.131 0.000 2.676 378 I HA -0.205 3.963 4.170 -0.002 0.000 0.259 378 I C 1.815 178.047 176.117 0.191 0.000 1.194 378 I CA 1.094 62.478 61.300 0.141 0.000 1.473 378 I CB 0.050 38.101 38.000 0.084 0.000 1.096 378 I HN 0.237 nan 8.210 nan 0.000 0.443 379 T N -0.971 113.702 114.554 0.198 0.000 2.989 379 T HA 0.193 4.542 4.350 -0.002 0.000 0.250 379 T C 0.366 175.239 174.700 0.288 0.000 0.981 379 T CA -0.003 62.224 62.100 0.211 0.000 0.980 379 T CB 0.637 69.573 68.868 0.113 0.000 1.133 379 T HN 0.048 nan 8.240 nan 0.000 0.489 380 K N 1.736 122.205 120.400 0.114 0.000 2.267 380 K HA 0.387 4.706 4.320 -0.002 0.000 0.246 380 K C -2.278 173.964 176.600 -0.598 0.000 0.954 380 K CA -2.249 53.967 56.287 -0.119 0.000 0.824 380 K CB 1.942 34.394 32.500 -0.081 0.000 1.167 380 K HN -0.196 nan 8.250 nan 0.000 0.431 381 P HA 0.006 nan 4.420 nan 0.000 0.249 381 P C -0.502 176.484 177.300 -0.522 0.000 1.229 381 P CA 0.450 62.767 63.100 -1.306 0.000 0.788 381 P CB 0.530 31.623 31.700 -1.012 0.000 1.072 382 R N 0.557 120.862 120.500 -0.324 0.000 2.621 382 R HA 0.493 4.832 4.340 -0.002 0.000 0.284 382 R C -2.764 173.465 176.300 -0.117 0.000 0.998 382 R CA -2.360 53.638 56.100 -0.171 0.000 0.895 382 R CB 1.335 31.560 30.300 -0.126 0.000 1.195 382 R HN -0.000 nan 8.270 nan 0.000 0.450 383 P HA 0.194 nan 4.420 nan 0.000 0.278 383 P C -0.106 177.172 177.300 -0.037 0.000 1.266 383 P CA -0.339 62.733 63.100 -0.046 0.000 0.807 383 P CB 0.559 32.242 31.700 -0.029 0.000 1.094 384 T N -1.408 113.130 114.554 -0.025 0.000 2.816 384 T HA 0.221 4.570 4.350 -0.002 0.000 0.282 384 T C 1.442 176.130 174.700 -0.019 0.000 0.993 384 T CA -0.639 61.448 62.100 -0.022 0.000 0.994 384 T CB 0.454 69.313 68.868 -0.016 0.000 1.025 384 T HN 0.182 nan 8.240 nan 0.000 0.529 385 R N 0.706 121.195 120.500 -0.019 0.000 2.120 385 R HA -0.002 4.337 4.340 -0.002 0.000 0.234 385 R C 2.571 178.861 176.300 -0.017 0.000 1.123 385 R CA 1.357 57.446 56.100 -0.019 0.000 0.975 385 R CB -1.628 28.661 30.300 -0.019 0.000 0.866 385 R HN 0.837 nan 8.270 nan 0.000 0.446 386 A N 1.688 124.498 122.820 -0.016 0.000 1.898 386 A HA -0.154 4.165 4.320 -0.002 0.000 0.216 386 A C 2.012 179.589 177.584 -0.012 0.000 1.181 386 A CA 1.185 53.212 52.037 -0.016 0.000 0.620 386 A CB -0.254 18.737 19.000 -0.016 0.000 0.819 386 A HN 0.373 nan 8.150 nan 0.000 0.442 387 E N -0.839 119.356 120.200 -0.010 0.000 2.110 387 E HA -0.127 4.222 4.350 -0.002 0.000 0.193 387 E C 1.988 178.586 176.600 -0.005 0.000 0.988 387 E CA 1.403 57.800 56.400 -0.005 0.000 0.804 387 E CB -0.465 29.233 29.700 -0.004 0.000 0.745 387 E HN 0.504 nan 8.360 nan 0.000 0.458 388 T N 0.722 115.271 114.554 -0.008 0.000 2.652 388 T HA -0.224 4.125 4.350 -0.002 0.000 0.267 388 T C 2.101 176.798 174.700 -0.005 0.000 1.039 388 T CA 1.697 63.792 62.100 -0.007 0.000 1.153 388 T CB -0.341 68.520 68.868 -0.011 0.000 0.863 388 T HN 0.189 nan 8.240 nan 0.000 0.428 389 S N 0.710 116.405 115.700 -0.008 0.000 2.383 389 S HA -0.205 4.264 4.470 -0.002 0.000 0.229 389 S C 1.883 176.482 174.600 -0.003 0.000 1.030 389 S CA 2.133 60.328 58.200 -0.008 0.000 1.002 389 S CB -0.602 62.590 63.200 -0.014 0.000 0.829 389 S HN 0.504 nan 8.310 nan 0.000 0.467 390 D N 0.321 120.719 120.400 -0.003 0.000 2.084 390 D HA -0.079 4.560 4.640 -0.002 0.000 0.194 390 D C 1.983 178.287 176.300 0.006 0.000 0.990 390 D CA 1.457 55.459 54.000 0.002 0.000 0.826 390 D CB -0.494 40.307 40.800 0.001 0.000 0.971 390 D HN 0.294 nan 8.370 nan 0.000 0.453 391 V N 1.083 121.001 119.914 0.005 0.000 2.219 391 V HA -0.309 3.809 4.120 -0.002 0.000 0.248 391 V C 2.616 178.716 176.094 0.010 0.000 1.053 391 V CA 2.236 64.540 62.300 0.008 0.000 1.009 391 V CB -1.194 30.634 31.823 0.008 0.000 0.636 391 V HN 0.345 nan 8.190 nan 0.000 0.445 392 A N 0.367 123.192 122.820 0.009 0.000 1.873 392 A HA -0.312 4.007 4.320 -0.002 0.000 0.218 392 A C 2.059 179.657 177.584 0.024 0.000 1.193 392 A CA 2.361 54.407 52.037 0.015 0.000 0.629 392 A CB -0.943 18.064 19.000 0.012 0.000 0.826 392 A HN 0.649 nan 8.150 nan 0.000 0.447 393 N N 0.221 118.935 118.700 0.023 0.000 2.192 393 N HA -0.182 4.557 4.740 -0.002 0.000 0.188 393 N C 1.883 177.411 175.510 0.030 0.000 1.013 393 N CA 1.529 54.598 53.050 0.032 0.000 0.863 393 N CB -0.443 38.062 38.487 0.030 0.000 0.990 393 N HN 0.543 nan 8.380 nan 0.000 0.430 394 A N 0.842 123.674 122.820 0.020 0.000 1.898 394 A HA -0.053 4.266 4.320 -0.002 0.000 0.216 394 A C 2.584 180.177 177.584 0.015 0.000 1.181 394 A CA 1.078 53.124 52.037 0.014 0.000 0.620 394 A CB -0.675 18.328 19.000 0.006 0.000 0.819 394 A HN 0.095 nan 8.150 nan 0.000 0.442 395 V N -0.051 119.874 119.914 0.018 0.000 2.261 395 V HA -0.199 3.920 4.120 -0.002 0.000 0.246 395 V C 2.419 178.529 176.094 0.027 0.000 1.047 395 V CA 1.636 63.949 62.300 0.021 0.000 1.015 395 V CB -0.680 31.157 31.823 0.023 0.000 0.642 395 V HN 0.474 nan 8.190 nan 0.000 0.446 396 L N 0.011 121.258 121.223 0.039 0.000 2.265 396 L HA -0.146 4.193 4.340 -0.002 0.000 0.215 396 L C 2.104 178.998 176.870 0.040 0.000 1.117 396 L CA 1.685 56.557 54.840 0.054 0.000 0.782 396 L CB -1.462 40.648 42.059 0.084 0.000 0.914 396 L HN 0.403 nan 8.230 nan 0.000 0.441 397 D N -0.433 119.984 120.400 0.028 0.000 2.149 397 D HA -0.017 4.621 4.640 -0.002 0.000 0.201 397 D C 1.718 178.018 176.300 0.000 0.000 0.972 397 D CA 1.463 55.471 54.000 0.014 0.000 0.835 397 D CB 0.362 41.168 40.800 0.011 0.000 0.966 397 D HN 0.415 nan 8.370 nan 0.000 0.476 398 G N -0.372 108.431 108.800 0.004 0.000 2.321 398 G HA2 -0.013 3.945 3.960 -0.002 0.000 0.174 398 G HA3 -0.013 3.945 3.960 -0.002 0.000 0.174 398 G C 0.342 175.242 174.900 0.000 0.000 1.008 398 G CA 0.104 45.205 45.100 0.001 0.000 0.739 398 G HN 0.512 nan 8.290 nan 0.000 0.502 399 A N 0.366 123.185 122.820 -0.000 0.000 2.531 399 A HA 0.483 4.801 4.320 -0.002 0.000 0.236 399 A C 1.152 178.735 177.584 -0.001 0.000 1.062 399 A CA 1.022 53.057 52.037 -0.004 0.000 0.760 399 A CB 0.269 19.265 19.000 -0.007 0.000 0.995 399 A HN 0.237 nan 8.150 nan 0.000 0.501 400 D N 0.221 120.619 120.400 -0.003 0.000 2.183 400 D HA 0.043 4.681 4.640 -0.002 0.000 0.205 400 D C 0.023 176.324 176.300 0.002 0.000 0.962 400 D CA 1.203 55.202 54.000 -0.002 0.000 0.849 400 D CB 0.213 41.013 40.800 -0.000 0.000 0.978 400 D HN 0.550 nan 8.370 nan 0.000 0.488 401 C N 1.009 120.310 119.300 0.002 0.000 2.898 401 C HA 0.593 5.052 4.460 -0.002 0.000 0.304 401 C C -0.101 174.886 174.990 -0.005 0.000 1.237 401 C CA -1.075 57.948 59.018 0.008 0.000 1.529 401 C CB 2.067 29.821 27.740 0.024 0.000 2.021 401 C HN 0.164 nan 8.230 nan 0.000 0.474 402 I N -0.017 120.555 120.570 0.003 0.000 2.846 402 I HA 0.792 4.961 4.170 -0.002 0.000 0.307 402 I C -0.870 175.249 176.117 0.004 0.000 1.053 402 I CA -0.832 60.467 61.300 -0.003 0.000 1.050 402 I CB 1.822 39.826 38.000 0.006 0.000 1.239 402 I HN 0.686 nan 8.210 nan 0.000 0.439 403 M N 3.699 123.297 119.600 -0.004 0.000 2.716 403 M HA 0.668 5.147 4.480 -0.002 0.000 0.307 403 M C -1.783 174.531 176.300 0.023 0.000 1.223 403 M CA -0.764 54.542 55.300 0.010 0.000 0.871 403 M CB 2.861 35.446 32.600 -0.025 0.000 1.739 403 M HN 0.595 nan 8.290 nan 0.000 0.475 404 L N 0.503 121.752 121.223 0.043 0.000 2.401 404 L HA 0.584 4.923 4.340 -0.002 0.000 0.266 404 L C -0.569 176.338 176.870 0.062 0.000 0.991 404 L CA -0.237 54.633 54.840 0.050 0.000 0.818 404 L CB 2.420 44.513 42.059 0.056 0.000 1.321 404 L HN 0.796 nan 8.230 nan 0.000 0.413 405 S N 0.198 115.934 115.700 0.060 0.000 3.571 405 S HA 0.206 4.675 4.470 -0.002 0.000 0.175 405 S C 1.445 176.086 174.600 0.069 0.000 0.907 405 S CA 0.339 58.583 58.200 0.072 0.000 1.087 405 S CB -0.354 62.886 63.200 0.066 0.000 1.471 405 S HN 0.849 nan 8.310 nan 0.000 0.877 406 G N 1.695 110.531 108.800 0.060 0.000 2.556 406 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.220 406 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.220 406 G C 1.005 175.940 174.900 0.059 0.000 1.156 406 G CA 1.933 47.064 45.100 0.053 0.000 0.766 406 G HN 0.587 nan 8.290 nan 0.000 0.583 407 E N -0.219 120.019 120.200 0.063 0.000 2.169 407 E HA -0.145 4.203 4.350 -0.002 0.000 0.202 407 E C 2.641 179.288 176.600 0.078 0.000 1.016 407 E CA 2.017 58.462 56.400 0.075 0.000 0.817 407 E CB -0.298 29.444 29.700 0.070 0.000 0.736 407 E HN 0.675 nan 8.360 nan 0.000 0.462 408 T N -4.016 110.581 114.554 0.070 0.000 2.975 408 T HA 0.497 4.846 4.350 -0.002 0.000 0.257 408 T C 1.705 176.442 174.700 0.062 0.000 1.003 408 T CA 0.117 62.257 62.100 0.067 0.000 0.932 408 T CB 0.459 69.368 68.868 0.067 0.000 1.087 408 T HN 0.148 nan 8.240 nan 0.000 0.512 409 A N 2.219 125.078 122.820 0.066 0.000 1.903 409 A HA 0.296 4.615 4.320 -0.002 0.000 0.213 409 A C 2.167 179.777 177.584 0.043 0.000 1.185 409 A CA 0.933 53.010 52.037 0.067 0.000 0.628 409 A CB -0.136 18.912 19.000 0.080 0.000 0.830 409 A HN 0.438 nan 8.150 nan 0.000 0.446 410 K N -1.339 119.079 120.400 0.030 0.000 2.474 410 K HA 0.237 4.556 4.320 -0.002 0.000 0.202 410 K C 1.095 177.699 176.600 0.006 0.000 1.248 410 K CA 0.428 56.721 56.287 0.010 0.000 0.946 410 K CB 0.533 33.033 32.500 0.001 0.000 1.102 410 K HN 0.366 nan 8.250 nan 0.000 0.541 411 G N 0.667 109.482 108.800 0.025 0.000 2.599 411 G HA2 -0.021 3.937 3.960 -0.002 0.000 0.264 411 G HA3 -0.021 3.937 3.960 -0.002 0.000 0.264 411 G C 0.144 175.026 174.900 -0.031 0.000 1.200 411 G CA -0.442 44.677 45.100 0.032 0.000 0.896 411 G HN 0.082 nan 8.290 nan 0.000 0.536 412 N N -0.825 117.815 118.700 -0.101 0.000 2.521 412 N HA 0.038 4.777 4.740 -0.002 0.000 0.188 412 N C -0.204 174.856 175.510 -0.750 0.000 1.146 412 N CA 0.511 53.297 53.050 -0.440 0.000 0.893 412 N CB 0.071 38.190 38.487 -0.614 0.000 0.975 412 N HN 0.418 nan 8.380 nan 0.000 0.451 413 F N -0.546 119.414 119.950 0.018 0.000 2.605 413 F HA 0.293 4.819 4.527 -0.002 0.000 0.391 413 F C -1.629 174.184 175.800 0.021 0.000 1.429 413 F CA -1.372 56.639 58.000 0.019 0.000 1.138 413 F CB 1.401 40.412 39.000 0.018 0.000 1.198 413 F HN -0.134 nan 8.300 nan 0.000 0.516 414 P HA -0.166 nan 4.420 nan 0.000 0.214 414 P C 1.844 179.200 177.300 0.094 0.000 1.163 414 P CA 1.446 64.602 63.100 0.093 0.000 0.883 414 P CB 0.351 32.083 31.700 0.052 0.000 0.788 415 V N 0.705 120.670 119.914 0.084 0.000 2.287 415 V HA -0.236 3.882 4.120 -0.002 0.000 0.248 415 V C 2.568 178.716 176.094 0.090 0.000 1.053 415 V CA 2.296 64.640 62.300 0.074 0.000 1.027 415 V CB -1.619 30.243 31.823 0.064 0.000 0.646 415 V HN 0.074 nan 8.190 nan 0.000 0.447 416 E N 0.610 120.890 120.200 0.133 0.000 2.118 416 E HA -0.166 4.183 4.350 -0.002 0.000 0.195 416 E C 2.224 178.878 176.600 0.089 0.000 0.992 416 E CA 1.466 57.938 56.400 0.119 0.000 0.804 416 E CB -0.602 29.193 29.700 0.157 0.000 0.741 416 E HN 0.610 nan 8.360 nan 0.000 0.458 417 A N 0.407 123.290 122.820 0.104 0.000 1.902 417 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 417 A C 2.478 180.104 177.584 0.070 0.000 1.181 417 A CA 1.312 53.396 52.037 0.078 0.000 0.623 417 A CB -0.729 18.324 19.000 0.089 0.000 0.818 417 A HN 0.159 nan 8.150 nan 0.000 0.443 418 V N 0.290 120.247 119.914 0.070 0.000 2.295 418 V HA -0.296 3.823 4.120 -0.002 0.000 0.246 418 V C 2.477 178.620 176.094 0.082 0.000 1.049 418 V CA 2.411 64.750 62.300 0.065 0.000 1.024 418 V CB -0.665 31.186 31.823 0.047 0.000 0.648 418 V HN 0.560 nan 8.190 nan 0.000 0.447 419 K N -0.913 119.531 120.400 0.073 0.000 2.074 419 K HA -0.268 4.051 4.320 -0.002 0.000 0.209 419 K C 2.131 178.805 176.600 0.124 0.000 1.048 419 K CA 2.036 58.377 56.287 0.089 0.000 0.926 419 K CB -0.310 32.228 32.500 0.063 0.000 0.713 419 K HN 0.306 nan 8.250 nan 0.000 0.444 420 M N 1.559 121.208 119.600 0.082 0.000 2.059 420 M HA -0.212 4.267 4.480 -0.002 0.000 0.259 420 M C 2.028 178.367 176.300 0.065 0.000 1.072 420 M CA 1.744 57.080 55.300 0.060 0.000 1.117 420 M CB -0.200 32.419 32.600 0.033 0.000 1.320 420 M HN 0.062 nan 8.290 nan 0.000 0.408 421 Q N -1.410 118.430 119.800 0.067 0.000 2.133 421 Q HA -0.307 4.032 4.340 -0.002 0.000 0.208 421 Q C 2.123 178.172 176.000 0.081 0.000 0.991 421 Q CA 2.287 58.127 55.803 0.061 0.000 0.867 421 Q CB -0.697 28.076 28.738 0.060 0.000 0.911 421 Q HN 0.775 nan 8.270 nan 0.000 0.417 422 H N -0.017 119.070 119.070 0.028 0.000 2.387 422 H HA -0.045 4.510 4.556 -0.002 0.000 0.299 422 H C 1.856 177.208 175.328 0.039 0.000 1.090 422 H CA 1.696 57.765 56.048 0.036 0.000 1.332 422 H CB -0.026 29.757 29.762 0.036 0.000 1.386 422 H HN 0.247 nan 8.280 nan 0.000 0.516 423 A N 0.592 123.427 122.820 0.026 0.000 1.898 423 A HA -0.045 4.273 4.320 -0.002 0.000 0.216 423 A C 2.462 180.005 177.584 -0.068 0.000 1.181 423 A CA 1.470 53.484 52.037 -0.040 0.000 0.620 423 A CB -0.668 18.364 19.000 0.053 0.000 0.819 423 A HN 0.511 nan 8.150 nan 0.000 0.442 424 I N -0.115 120.436 120.570 -0.030 0.000 2.163 424 I HA -0.240 3.929 4.170 -0.002 0.000 0.240 424 I C 2.985 179.082 176.117 -0.034 0.000 1.081 424 I CA 1.028 62.314 61.300 -0.022 0.000 1.353 424 I CB -0.477 37.520 38.000 -0.004 0.000 1.054 424 I HN 0.316 nan 8.210 nan 0.000 0.407 425 A N 0.993 123.787 122.820 -0.043 0.000 1.903 425 A HA -0.259 4.060 4.320 -0.002 0.000 0.219 425 A C 2.443 179.998 177.584 -0.048 0.000 1.191 425 A CA 1.823 53.839 52.037 -0.035 0.000 0.638 425 A CB -0.701 18.281 19.000 -0.030 0.000 0.823 425 A HN 0.323 nan 8.150 nan 0.000 0.451 426 R N -0.704 119.723 120.500 -0.123 0.000 2.096 426 R HA -0.115 4.223 4.340 -0.002 0.000 0.235 426 R C 2.072 178.358 176.300 -0.022 0.000 1.127 426 R CA 1.392 57.438 56.100 -0.089 0.000 0.968 426 R CB -0.318 29.881 30.300 -0.169 0.000 0.861 426 R HN 0.628 nan 8.270 nan 0.000 0.440 427 E N 0.565 120.751 120.200 -0.023 0.000 2.028 427 E HA -0.113 4.236 4.350 -0.002 0.000 0.191 427 E C 2.059 178.673 176.600 0.024 0.000 0.988 427 E CA 1.132 57.535 56.400 0.004 0.000 0.799 427 E CB -0.257 29.442 29.700 -0.003 0.000 0.755 427 E HN 0.270 nan 8.360 nan 0.000 0.447 428 A N 1.671 124.502 122.820 0.019 0.000 1.948 428 A HA -0.251 4.068 4.320 -0.002 0.000 0.220 428 A C 2.017 179.635 177.584 0.057 0.000 1.177 428 A CA 1.821 53.880 52.037 0.036 0.000 0.636 428 A CB -0.553 18.464 19.000 0.029 0.000 0.815 428 A HN 0.234 nan 8.150 nan 0.000 0.449 429 E N -0.451 119.783 120.200 0.057 0.000 2.150 429 E HA -0.030 4.319 4.350 -0.002 0.000 0.193 429 E C 2.066 178.749 176.600 0.138 0.000 0.985 429 E CA 0.824 57.279 56.400 0.091 0.000 0.814 429 E CB -0.238 29.520 29.700 0.095 0.000 0.752 429 E HN 0.628 nan 8.360 nan 0.000 0.466 430 A N 0.729 123.621 122.820 0.120 0.000 2.209 430 A HA 0.131 4.450 4.320 -0.002 0.000 0.212 430 A C 2.077 179.759 177.584 0.164 0.000 1.158 430 A CA 1.083 53.210 52.037 0.150 0.000 0.742 430 A CB -0.120 18.941 19.000 0.101 0.000 0.790 430 A HN 0.249 nan 8.150 nan 0.000 0.472 431 A N -0.746 122.157 122.820 0.138 0.000 2.220 431 A HA 0.442 4.760 4.320 -0.002 0.000 0.211 431 A C 0.832 178.579 177.584 0.272 0.000 1.176 431 A CA 0.003 52.145 52.037 0.175 0.000 0.834 431 A CB -0.235 18.829 19.000 0.106 0.000 0.868 431 A HN 0.200 nan 8.150 nan 0.000 0.488 432 V N 0.359 120.341 119.914 0.113 0.000 2.720 432 V HA -0.135 3.983 4.120 -0.002 0.000 0.307 432 V C 0.476 176.518 176.094 -0.088 0.000 1.071 432 V CA 0.587 62.846 62.300 -0.067 0.000 1.199 432 V CB -0.079 31.514 31.823 -0.383 0.000 0.900 432 V HN 0.491 nan 8.190 nan 0.000 0.494 433 Y N 5.509 125.607 120.300 -0.337 0.000 2.812 433 Y HA 0.281 4.829 4.550 -0.003 0.000 0.354 433 Y C 1.572 177.346 175.900 -0.209 0.000 1.276 433 Y CA -0.910 56.919 58.100 -0.452 0.000 1.639 433 Y CB -0.882 37.137 38.460 -0.734 0.000 1.741 433 Y HN 0.772 nan 8.280 nan 0.000 0.479 434 H N 1.236 120.305 119.070 -0.002 0.000 2.292 434 H HA -0.307 4.248 4.556 -0.002 0.000 0.292 434 H C 2.266 177.450 175.328 -0.240 0.000 1.100 434 H CA 2.145 58.179 56.048 -0.022 0.000 1.238 434 H CB 0.031 29.884 29.762 0.152 0.000 1.355 434 H HN 0.511 nan 8.280 nan 0.000 0.484 435 R N 0.815 121.144 120.500 -0.286 0.000 2.317 435 R HA -0.323 4.016 4.340 -0.002 0.000 0.222 435 R C 2.445 178.448 176.300 -0.496 0.000 1.087 435 R CA 2.575 58.389 56.100 -0.476 0.000 0.840 435 R CB -0.548 29.367 30.300 -0.642 0.000 0.874 435 R HN 0.417 nan 8.270 nan 0.000 0.418 436 Q N -0.375 118.925 119.800 -0.833 0.000 2.133 436 Q HA -0.235 4.104 4.340 -0.002 0.000 0.208 436 Q C 2.209 178.065 176.000 -0.241 0.000 0.991 436 Q CA 2.096 57.612 55.803 -0.478 0.000 0.867 436 Q CB -0.170 28.345 28.738 -0.371 0.000 0.911 436 Q HN 0.402 nan 8.270 nan 0.000 0.417 437 L N -0.111 121.000 121.223 -0.185 0.000 1.976 437 L HA -0.170 4.169 4.340 -0.002 0.000 0.209 437 L C 2.079 179.006 176.870 0.095 0.000 1.071 437 L CA 1.846 56.667 54.840 -0.032 0.000 0.746 437 L CB -1.144 40.916 42.059 0.000 0.000 0.890 437 L HN 0.317 nan 8.230 nan 0.000 0.432 438 F N 0.785 120.696 119.950 -0.065 0.000 2.069 438 F HA -0.205 4.322 4.527 0.000 0.000 0.298 438 F C 2.468 178.237 175.800 -0.052 0.000 1.113 438 F CA 1.972 59.963 58.000 -0.014 0.000 1.214 438 F CB -0.746 38.195 39.000 -0.098 0.000 0.978 438 F HN 0.290 nan 8.300 nan 0.000 0.474 439 E N 0.111 120.145 120.200 -0.275 0.000 2.048 439 E HA -0.280 4.069 4.350 -0.002 0.000 0.202 439 E C 2.195 178.679 176.600 -0.193 0.000 1.021 439 E CA 1.963 58.164 56.400 -0.331 0.000 0.825 439 E CB -0.350 29.198 29.700 -0.253 0.000 0.756 439 E HN 0.537 nan 8.360 nan 0.000 0.454 440 E N 0.323 120.455 120.200 -0.114 0.000 2.070 440 E HA -0.231 4.118 4.350 -0.002 0.000 0.197 440 E C 2.357 178.949 176.600 -0.014 0.000 1.004 440 E CA 1.081 57.442 56.400 -0.065 0.000 0.805 440 E CB -0.237 29.426 29.700 -0.062 0.000 0.744 440 E HN 0.242 nan 8.360 nan 0.000 0.451 441 L N 0.494 121.751 121.223 0.057 0.000 1.961 441 L HA -0.206 4.132 4.340 -0.002 0.000 0.210 441 L C 2.704 179.667 176.870 0.156 0.000 1.072 441 L CA 1.302 56.229 54.840 0.145 0.000 0.749 441 L CB -0.554 41.670 42.059 0.274 0.000 0.889 441 L HN 0.044 nan 8.230 nan 0.000 0.432 442 R N -0.205 120.352 120.500 0.094 0.000 2.168 442 R HA -0.305 4.034 4.340 -0.002 0.000 0.242 442 R C 2.443 178.726 176.300 -0.028 0.000 1.123 442 R CA 2.341 58.413 56.100 -0.046 0.000 0.928 442 R CB -0.629 29.440 30.300 -0.386 0.000 0.873 442 R HN 0.283 nan 8.270 nan 0.000 0.434 443 R N -0.171 120.283 120.500 -0.077 0.000 2.094 443 R HA -0.195 4.144 4.340 -0.002 0.000 0.239 443 R C 2.285 178.574 176.300 -0.018 0.000 1.137 443 R CA 2.009 58.073 56.100 -0.060 0.000 0.943 443 R CB -0.362 29.894 30.300 -0.072 0.000 0.850 443 R HN 0.351 nan 8.270 nan 0.000 0.433 444 A N 0.518 123.339 122.820 0.000 0.000 1.930 444 A HA 0.142 4.460 4.320 -0.002 0.000 0.217 444 A C 1.067 178.671 177.584 0.034 0.000 1.175 444 A CA 0.937 52.981 52.037 0.012 0.000 0.627 444 A CB -0.483 18.523 19.000 0.010 0.000 0.815 444 A HN 0.482 nan 8.150 nan 0.000 0.443 445 A N 1.447 124.310 122.820 0.071 0.000 2.520 445 A HA 0.475 4.794 4.320 -0.002 0.000 0.245 445 A C -1.813 175.814 177.584 0.072 0.000 1.072 445 A CA -0.912 51.184 52.037 0.099 0.000 0.761 445 A CB -0.352 18.781 19.000 0.222 0.000 1.004 445 A HN 0.399 nan 8.150 nan 0.000 0.499 446 P HA 0.232 nan 4.420 nan 0.000 0.274 446 P C -0.030 177.299 177.300 0.050 0.000 1.246 446 P CA -0.373 62.752 63.100 0.042 0.000 0.795 446 P CB 0.448 32.168 31.700 0.034 0.000 1.006 447 L N 0.300 121.543 121.223 0.033 0.000 2.503 447 L HA 0.099 4.438 4.340 -0.002 0.000 0.287 447 L C 1.198 178.095 176.870 0.045 0.000 1.252 447 L CA 0.938 55.797 54.840 0.033 0.000 0.835 447 L CB -0.320 41.751 42.059 0.020 0.000 1.099 447 L HN 0.538 nan 8.230 nan 0.000 0.516 448 S N 0.058 115.787 115.700 0.049 0.000 2.607 448 S HA 0.551 5.019 4.470 -0.002 0.000 0.273 448 S C -0.119 174.509 174.600 0.047 0.000 1.148 448 S CA -0.779 57.453 58.200 0.055 0.000 0.833 448 S CB 2.066 65.313 63.200 0.078 0.000 1.130 448 S HN 0.635 nan 8.310 nan 0.000 0.470 449 R N 0.706 121.235 120.500 0.048 0.000 2.509 449 R HA 0.315 4.654 4.340 -0.002 0.000 0.297 449 R C -0.782 175.550 176.300 0.054 0.000 0.951 449 R CA -0.040 56.086 56.100 0.043 0.000 1.103 449 R CB 0.297 30.619 30.300 0.036 0.000 1.283 449 R HN 0.656 nan 8.270 nan 0.000 0.534 450 D N 0.167 120.605 120.400 0.063 0.000 2.325 450 D HA 0.112 4.750 4.640 -0.002 0.000 0.251 450 D C -1.698 174.651 176.300 0.081 0.000 1.196 450 D CA -2.320 51.725 54.000 0.075 0.000 0.866 450 D CB 1.678 42.527 40.800 0.082 0.000 1.101 450 D HN -0.108 nan 8.370 nan 0.000 0.476 451 P HA -0.182 nan 4.420 nan 0.000 0.217 451 P C 1.049 178.408 177.300 0.099 0.000 1.148 451 P CA 1.487 64.646 63.100 0.100 0.000 0.834 451 P CB 0.159 31.943 31.700 0.140 0.000 0.783 452 T N -0.621 113.992 114.554 0.098 0.000 2.643 452 T HA -0.169 4.179 4.350 -0.002 0.000 0.264 452 T C 1.624 176.362 174.700 0.063 0.000 1.045 452 T CA 1.221 63.367 62.100 0.077 0.000 1.155 452 T CB -0.793 68.111 68.868 0.061 0.000 0.863 452 T HN 0.290 nan 8.240 nan 0.000 0.420 453 E N 0.635 120.879 120.200 0.073 0.000 2.097 453 E HA -0.125 4.224 4.350 -0.002 0.000 0.196 453 E C 2.474 179.133 176.600 0.097 0.000 1.000 453 E CA 1.171 57.641 56.400 0.117 0.000 0.804 453 E CB -0.432 29.353 29.700 0.141 0.000 0.740 453 E HN 0.302 nan 8.360 nan 0.000 0.454 454 V N 1.292 121.247 119.914 0.070 0.000 2.287 454 V HA -0.275 3.844 4.120 -0.002 0.000 0.248 454 V C 2.405 178.518 176.094 0.031 0.000 1.053 454 V CA 2.301 64.626 62.300 0.042 0.000 1.027 454 V CB -0.996 30.853 31.823 0.044 0.000 0.646 454 V HN 0.312 nan 8.190 nan 0.000 0.447 455 T N 0.342 114.925 114.554 0.048 0.000 2.746 455 T HA -0.115 4.234 4.350 -0.002 0.000 0.267 455 T C 2.083 176.800 174.700 0.029 0.000 1.039 455 T CA 1.511 63.637 62.100 0.043 0.000 1.142 455 T CB -0.457 68.448 68.868 0.062 0.000 0.866 455 T HN 0.575 nan 8.240 nan 0.000 0.444 456 A N 1.400 124.246 122.820 0.043 0.000 1.845 456 A HA -0.022 4.297 4.320 -0.002 0.000 0.215 456 A C 2.320 179.910 177.584 0.009 0.000 1.195 456 A CA 1.460 53.530 52.037 0.055 0.000 0.616 456 A CB -0.924 18.150 19.000 0.124 0.000 0.832 456 A HN 0.516 nan 8.150 nan 0.000 0.443 457 I N -0.505 120.018 120.570 -0.077 0.000 2.286 457 I HA -0.145 4.024 4.170 -0.002 0.000 0.248 457 I C 2.288 178.361 176.117 -0.074 0.000 1.115 457 I CA 1.437 62.573 61.300 -0.273 0.000 1.392 457 I CB -0.348 37.358 38.000 -0.491 0.000 1.065 457 I HN 0.330 nan 8.210 nan 0.000 0.418 458 G N 0.169 108.949 108.800 -0.033 0.000 2.418 458 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.217 458 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.217 458 G C 1.746 176.647 174.900 0.001 0.000 1.158 458 G CA 0.725 45.826 45.100 0.001 0.000 0.771 458 G HN 0.558 nan 8.290 nan 0.000 0.545 459 A N 0.202 123.013 122.820 -0.015 0.000 1.883 459 A HA 0.032 4.351 4.320 -0.002 0.000 0.217 459 A C 2.632 180.170 177.584 -0.077 0.000 1.186 459 A CA 1.995 54.011 52.037 -0.035 0.000 0.624 459 A CB -0.764 18.216 19.000 -0.033 0.000 0.822 459 A HN 0.277 nan 8.150 nan 0.000 0.444 460 V N 0.126 119.977 119.914 -0.104 0.000 2.255 460 V HA -0.306 3.813 4.120 -0.002 0.000 0.247 460 V C 2.602 178.620 176.094 -0.127 0.000 1.051 460 V CA 2.588 64.754 62.300 -0.224 0.000 1.018 460 V CB -0.911 30.710 31.823 -0.336 0.000 0.641 460 V HN 0.739 nan 8.190 nan 0.000 0.445 461 E N 0.815 121.061 120.200 0.077 0.000 2.065 461 E HA -0.266 4.083 4.350 -0.002 0.000 0.201 461 E C 2.116 178.807 176.600 0.151 0.000 1.016 461 E CA 2.093 58.650 56.400 0.262 0.000 0.818 461 E CB -0.651 29.188 29.700 0.231 0.000 0.749 461 E HN 0.520 nan 8.360 nan 0.000 0.453 462 A N 0.773 123.625 122.820 0.054 0.000 1.908 462 A HA -0.091 4.228 4.320 -0.002 0.000 0.218 462 A C 2.467 180.044 177.584 -0.013 0.000 1.181 462 A CA 2.413 54.464 52.037 0.024 0.000 0.627 462 A CB -1.216 17.783 19.000 -0.001 0.000 0.818 462 A HN 0.433 nan 8.150 nan 0.000 0.445 463 A N -0.680 122.084 122.820 -0.093 0.000 1.859 463 A HA -0.165 4.154 4.320 -0.002 0.000 0.218 463 A C 2.011 179.473 177.584 -0.202 0.000 1.209 463 A CA 1.802 53.714 52.037 -0.209 0.000 0.639 463 A CB -1.084 17.692 19.000 -0.374 0.000 0.835 463 A HN 0.525 nan 8.150 nan 0.000 0.450 464 F N -0.077 119.828 119.950 -0.074 0.000 2.120 464 F HA -0.236 4.291 4.527 -0.001 0.000 0.300 464 F C 2.347 178.142 175.800 -0.008 0.000 1.095 464 F CA 1.890 59.866 58.000 -0.040 0.000 1.249 464 F CB -0.161 38.843 39.000 0.007 0.000 0.995 464 F HN 0.161 nan 8.300 nan 0.000 0.480 465 K N 0.701 121.214 120.400 0.188 0.000 2.211 465 K HA -0.182 4.137 4.320 -0.002 0.000 0.204 465 K C 1.465 178.108 176.600 0.072 0.000 1.047 465 K CA 1.706 58.065 56.287 0.118 0.000 0.935 465 K CB -0.570 31.980 32.500 0.083 0.000 0.728 465 K HN 0.465 nan 8.250 nan 0.000 0.452 466 C N -3.813 115.512 119.300 0.041 0.000 3.525 466 C HA 0.456 4.915 4.460 -0.002 0.000 0.289 466 C C 0.532 175.522 174.990 0.000 0.000 1.496 466 C CA -0.655 58.373 59.018 0.016 0.000 1.804 466 C CB -1.572 26.169 27.740 0.001 0.000 2.708 466 C HN 0.391 nan 8.230 nan 0.000 0.642 467 C N 2.333 121.632 119.300 -0.002 0.000 4.350 467 C HA 0.039 4.497 4.460 -0.002 0.000 0.302 467 C C 1.413 176.362 174.990 -0.069 0.000 1.390 467 C CA 0.351 59.352 59.018 -0.029 0.000 2.016 467 C CB -3.074 24.667 27.740 0.003 0.000 1.271 467 C HN 1.300 nan 8.230 nan 0.000 0.760 468 A N 0.203 122.964 122.820 -0.100 0.000 2.616 468 A HA 0.351 4.669 4.320 -0.002 0.000 0.234 468 A C 1.411 178.925 177.584 -0.117 0.000 1.024 468 A CA 1.226 53.198 52.037 -0.108 0.000 0.758 468 A CB 0.216 19.130 19.000 -0.143 0.000 0.939 468 A HN 1.954 nan 8.150 nan 0.000 0.510 469 A N 2.275 125.043 122.820 -0.086 0.000 1.968 469 A HA 0.440 4.759 4.320 -0.002 0.000 0.217 469 A C 1.222 178.734 177.584 -0.119 0.000 1.169 469 A CA 2.002 53.990 52.037 -0.080 0.000 0.638 469 A CB -0.371 18.603 19.000 -0.044 0.000 0.812 469 A HN 2.565 nan 8.150 nan 0.000 0.446 470 A N -1.847 120.899 122.820 -0.124 0.000 2.566 470 A HA 0.623 4.941 4.320 -0.002 0.000 0.290 470 A C -1.427 176.083 177.584 -0.124 0.000 1.071 470 A CA -0.559 51.387 52.037 -0.151 0.000 0.658 470 A CB 0.298 19.202 19.000 -0.160 0.000 1.285 470 A HN 0.268 nan 8.150 nan 0.000 0.427 471 I N 0.874 121.371 120.570 -0.121 0.000 2.406 471 I HA 0.432 4.601 4.170 -0.002 0.000 0.290 471 I C -0.880 175.200 176.117 -0.061 0.000 0.999 471 I CA -0.279 60.967 61.300 -0.090 0.000 1.124 471 I CB 1.719 39.660 38.000 -0.098 0.000 1.289 471 I HN 0.461 nan 8.210 nan 0.000 0.441 472 I N 7.347 127.891 120.570 -0.043 0.000 2.337 472 I HA 0.249 4.418 4.170 -0.002 0.000 0.285 472 I C -0.268 175.841 176.117 -0.014 0.000 1.041 472 I CA -0.723 60.563 61.300 -0.023 0.000 1.199 472 I CB 0.977 38.963 38.000 -0.022 0.000 1.370 472 I HN 0.253 nan 8.210 nan 0.000 0.470 473 V N 5.285 125.197 119.914 -0.003 0.000 2.539 473 V HA 0.424 4.543 4.120 -0.002 0.000 0.292 473 V C -0.151 175.950 176.094 0.013 0.000 1.045 473 V CA -0.911 61.392 62.300 0.004 0.000 0.945 473 V CB 1.645 33.471 31.823 0.006 0.000 0.993 473 V HN 0.342 nan 8.190 nan 0.000 0.464 474 L N 3.614 124.844 121.223 0.011 0.000 2.257 474 L HA 0.631 4.970 4.340 -0.002 0.000 0.290 474 L C 0.356 177.250 176.870 0.039 0.000 1.044 474 L CA 0.712 55.561 54.840 0.015 0.000 0.810 474 L CB 1.203 43.257 42.059 -0.010 0.000 1.193 474 L HN 0.996 nan 8.230 nan 0.000 0.425 475 T N 0.855 115.437 114.554 0.046 0.000 2.881 475 T HA 0.372 4.720 4.350 -0.002 0.000 0.290 475 T C 0.877 175.614 174.700 0.061 0.000 1.000 475 T CA -0.330 61.803 62.100 0.055 0.000 0.978 475 T CB 1.162 70.058 68.868 0.046 0.000 0.997 475 T HN 0.631 nan 8.240 nan 0.000 0.443 476 T N 2.306 116.898 114.554 0.063 0.000 2.937 476 T HA 0.049 4.398 4.350 -0.002 0.000 0.260 476 T C 1.688 176.416 174.700 0.047 0.000 1.051 476 T CA 1.448 63.582 62.100 0.057 0.000 1.141 476 T CB -0.052 68.847 68.868 0.051 0.000 0.879 476 T HN 0.833 nan 8.240 nan 0.000 0.459 477 T N -2.019 112.564 114.554 0.049 0.000 3.145 477 T HA 0.529 4.878 4.350 -0.002 0.000 0.281 477 T C 1.634 176.369 174.700 0.060 0.000 1.003 477 T CA 0.654 62.779 62.100 0.042 0.000 0.901 477 T CB 0.410 69.291 68.868 0.022 0.000 1.112 477 T HN 0.410 nan 8.240 nan 0.000 0.535 478 G N 1.616 110.455 108.800 0.064 0.000 2.347 478 G HA2 -0.432 3.527 3.960 -0.002 0.000 0.247 478 G HA3 -0.432 3.527 3.960 -0.002 0.000 0.247 478 G C 0.720 175.666 174.900 0.077 0.000 1.037 478 G CA 0.934 46.066 45.100 0.052 0.000 0.622 478 G HN 0.644 nan 8.290 nan 0.000 0.521 479 H N 1.547 120.613 119.070 -0.007 0.000 2.330 479 H HA -0.132 4.422 4.556 -0.002 0.000 0.290 479 H C 2.779 178.108 175.328 0.001 0.000 1.111 479 H CA 2.880 58.923 56.048 -0.007 0.000 1.226 479 H CB -0.362 29.392 29.762 -0.013 0.000 1.355 479 H HN 0.466 nan 8.280 nan 0.000 0.485 480 S N -0.575 115.105 115.700 -0.034 0.000 2.402 480 S HA -0.065 4.404 4.470 -0.002 0.000 0.229 480 S C 2.393 176.953 174.600 -0.067 0.000 1.021 480 S CA 0.742 58.896 58.200 -0.076 0.000 0.974 480 S CB -0.378 62.822 63.200 0.002 0.000 0.800 480 S HN 0.666 nan 8.310 nan 0.000 0.484 481 A N 1.263 124.059 122.820 -0.039 0.000 1.930 481 A HA -0.136 4.183 4.320 -0.002 0.000 0.217 481 A C 2.088 179.635 177.584 -0.061 0.000 1.175 481 A CA 1.515 53.528 52.037 -0.039 0.000 0.627 481 A CB -0.605 18.378 19.000 -0.030 0.000 0.815 481 A HN 0.548 nan 8.150 nan 0.000 0.443 482 Q N -0.236 119.520 119.800 -0.073 0.000 2.046 482 Q HA -0.111 4.228 4.340 -0.002 0.000 0.200 482 Q C 1.965 177.897 176.000 -0.113 0.000 0.975 482 Q CA 1.432 57.187 55.803 -0.079 0.000 0.836 482 Q CB -0.264 28.445 28.738 -0.049 0.000 0.896 482 Q HN 0.654 nan 8.270 nan 0.000 0.428 483 L N 0.357 121.480 121.223 -0.167 0.000 2.012 483 L HA -0.256 4.082 4.340 -0.002 0.000 0.210 483 L C 2.502 179.358 176.870 -0.023 0.000 1.073 483 L CA 1.177 55.938 54.840 -0.132 0.000 0.748 483 L CB -0.547 41.420 42.059 -0.152 0.000 0.891 483 L HN 0.350 nan 8.230 nan 0.000 0.431 484 L N -0.372 120.848 121.223 -0.004 0.000 2.012 484 L HA -0.241 4.097 4.340 -0.002 0.000 0.210 484 L C 2.906 179.784 176.870 0.014 0.000 1.073 484 L CA 1.775 56.639 54.840 0.040 0.000 0.748 484 L CB -0.713 41.342 42.059 -0.008 0.000 0.891 484 L HN 0.407 nan 8.230 nan 0.000 0.431 485 S N -0.523 115.152 115.700 -0.041 0.000 2.383 485 S HA -0.235 4.233 4.470 -0.002 0.000 0.227 485 S C 2.097 176.655 174.600 -0.069 0.000 1.026 485 S CA 0.709 58.879 58.200 -0.050 0.000 0.981 485 S CB -0.511 62.650 63.200 -0.065 0.000 0.818 485 S HN 0.287 nan 8.310 nan 0.000 0.472 486 R N 0.341 120.756 120.500 -0.141 0.000 2.227 486 R HA -0.225 4.114 4.340 -0.002 0.000 0.259 486 R C 1.566 177.675 176.300 -0.318 0.000 1.139 486 R CA 2.407 58.337 56.100 -0.283 0.000 0.969 486 R CB -0.626 29.373 30.300 -0.503 0.000 0.903 486 R HN 0.687 nan 8.270 nan 0.000 0.452 487 Y N -0.225 120.092 120.300 0.029 0.000 2.490 487 Y HA 0.148 4.697 4.550 -0.003 0.000 0.281 487 Y C 0.385 176.291 175.900 0.011 0.000 1.174 487 Y CA -0.302 57.836 58.100 0.064 0.000 1.295 487 Y CB 0.441 38.934 38.460 0.054 0.000 1.062 487 Y HN -0.040 nan 8.280 nan 0.000 0.522 488 R N -1.170 119.382 120.500 0.086 0.000 3.267 488 R HA -0.139 4.200 4.340 -0.002 0.000 0.254 488 R C -2.961 173.388 176.300 0.082 0.000 0.993 488 R CA 0.039 56.203 56.100 0.106 0.000 0.670 488 R CB -2.373 28.039 30.300 0.186 0.000 1.125 488 R HN 0.288 nan 8.270 nan 0.000 0.434 489 P HA 0.014 nan 4.420 nan 0.000 0.270 489 P C 0.817 177.923 177.300 -0.323 0.000 1.227 489 P CA -0.107 62.779 63.100 -0.357 0.000 0.788 489 P CB 0.524 32.011 31.700 -0.357 0.000 0.926 490 R N 1.057 121.173 120.500 -0.639 0.000 2.156 490 R HA 0.222 4.560 4.340 -0.002 0.000 0.207 490 R C 0.664 176.767 176.300 -0.328 0.000 1.040 490 R CA 0.335 56.128 56.100 -0.512 0.000 1.013 490 R CB -0.372 29.556 30.300 -0.620 0.000 0.931 490 R HN 0.518 nan 8.270 nan 0.000 0.465 491 A N 1.269 123.850 122.820 -0.399 0.000 2.445 491 A HA 0.506 4.825 4.320 -0.002 0.000 0.242 491 A C -0.005 177.460 177.584 -0.198 0.000 1.075 491 A CA 0.077 51.949 52.037 -0.275 0.000 0.777 491 A CB 0.207 19.034 19.000 -0.288 0.000 1.013 491 A HN 0.534 nan 8.150 nan 0.000 0.493 492 A N 1.529 124.234 122.820 -0.193 0.000 2.477 492 A HA 0.458 4.777 4.320 -0.002 0.000 0.246 492 A C 0.071 177.597 177.584 -0.096 0.000 1.078 492 A CA -0.155 51.791 52.037 -0.152 0.000 0.770 492 A CB -0.044 18.607 19.000 -0.581 0.000 1.011 492 A HN 1.110 nan 8.150 nan 0.000 0.494 493 V N 5.096 125.044 119.914 0.057 0.000 2.304 493 V HA 0.142 4.261 4.120 -0.002 0.000 0.262 493 V C 0.072 176.212 176.094 0.076 0.000 1.061 493 V CA 0.111 62.420 62.300 0.016 0.000 0.872 493 V CB 0.022 31.834 31.823 -0.018 0.000 1.077 493 V HN 0.660 nan 8.190 nan 0.000 0.480 494 I N 4.875 125.450 120.570 0.008 0.000 2.308 494 I HA 0.406 4.575 4.170 -0.002 0.000 0.293 494 I C 0.768 176.916 176.117 0.051 0.000 1.078 494 I CA 0.177 61.503 61.300 0.043 0.000 1.292 494 I CB 0.862 38.862 38.000 0.001 0.000 1.423 494 I HN 0.598 nan 8.210 nan 0.000 0.493 495 A N 7.182 130.045 122.820 0.072 0.000 2.260 495 A HA 0.652 4.971 4.320 -0.002 0.000 0.314 495 A C -0.367 177.273 177.584 0.094 0.000 1.257 495 A CA -0.443 51.628 52.037 0.056 0.000 0.871 495 A CB 0.725 19.741 19.000 0.027 0.000 1.166 495 A HN 0.451 nan 8.150 nan 0.000 0.522 496 V N 2.346 122.316 119.914 0.093 0.000 2.427 496 V HA 0.752 4.871 4.120 -0.002 0.000 0.286 496 V C 0.450 176.610 176.094 0.110 0.000 1.034 496 V CA -0.108 62.278 62.300 0.143 0.000 0.893 496 V CB 1.431 33.333 31.823 0.131 0.000 0.982 496 V HN 0.992 nan 8.190 nan 0.000 0.452 497 T N 3.878 118.522 114.554 0.150 0.000 2.889 497 T HA 0.392 4.741 4.350 -0.002 0.000 0.315 497 T C 0.457 175.247 174.700 0.150 0.000 1.291 497 T CA -0.592 61.580 62.100 0.121 0.000 1.028 497 T CB 1.781 70.704 68.868 0.092 0.000 1.235 497 T HN 0.640 nan 8.240 nan 0.000 0.491 498 R N 1.101 121.676 120.500 0.126 0.000 2.254 498 R HA 0.182 4.521 4.340 -0.002 0.000 0.195 498 R C 0.733 177.076 176.300 0.072 0.000 0.957 498 R CA 0.039 56.205 56.100 0.110 0.000 1.024 498 R CB 0.228 30.592 30.300 0.107 0.000 0.952 498 R HN 0.454 nan 8.270 nan 0.000 0.484 499 S N 0.767 116.509 115.700 0.070 0.000 2.416 499 S HA 0.234 4.703 4.470 -0.002 0.000 0.302 499 S C 1.235 175.875 174.600 0.066 0.000 1.120 499 S CA -0.327 57.906 58.200 0.055 0.000 1.067 499 S CB 1.018 64.246 63.200 0.046 0.000 1.057 499 S HN 0.350 nan 8.310 nan 0.000 0.518 500 A N 4.594 127.453 122.820 0.065 0.000 1.927 500 A HA -0.244 4.074 4.320 -0.002 0.000 0.220 500 A C 2.084 179.719 177.584 0.085 0.000 1.185 500 A CA 2.221 54.312 52.037 0.089 0.000 0.639 500 A CB -0.944 18.102 19.000 0.077 0.000 0.820 500 A HN 0.877 nan 8.150 nan 0.000 0.451 501 Q N -0.750 119.086 119.800 0.059 0.000 2.050 501 Q HA -0.062 4.277 4.340 -0.002 0.000 0.202 501 Q C 2.176 178.202 176.000 0.043 0.000 0.980 501 Q CA 1.855 57.686 55.803 0.048 0.000 0.840 501 Q CB -0.422 28.335 28.738 0.031 0.000 0.898 501 Q HN 0.597 nan 8.270 nan 0.000 0.424 502 A N 0.975 123.819 122.820 0.040 0.000 1.865 502 A HA -0.179 4.140 4.320 -0.002 0.000 0.217 502 A C 2.376 179.972 177.584 0.020 0.000 1.191 502 A CA 1.947 54.002 52.037 0.031 0.000 0.623 502 A CB -1.420 17.601 19.000 0.036 0.000 0.826 502 A HN 0.605 nan 8.150 nan 0.000 0.444 503 A N -0.689 122.156 122.820 0.041 0.000 2.093 503 A HA -0.221 4.097 4.320 -0.002 0.000 0.222 503 A C 2.230 179.801 177.584 -0.022 0.000 1.162 503 A CA 1.784 53.837 52.037 0.026 0.000 0.655 503 A CB -0.454 18.609 19.000 0.106 0.000 0.805 503 A HN 0.615 nan 8.150 nan 0.000 0.461 504 R N -1.344 119.179 120.500 0.039 0.000 2.057 504 R HA -0.014 4.325 4.340 -0.002 0.000 0.224 504 R C 2.355 178.695 176.300 0.067 0.000 1.136 504 R CA 1.236 57.390 56.100 0.090 0.000 0.968 504 R CB -0.341 30.021 30.300 0.103 0.000 0.863 504 R HN 0.637 nan 8.270 nan 0.000 0.433 505 Q N 0.440 120.260 119.800 0.033 0.000 2.226 505 Q HA -0.080 4.259 4.340 -0.002 0.000 0.204 505 Q C 2.018 178.025 176.000 0.011 0.000 0.975 505 Q CA 0.882 56.704 55.803 0.032 0.000 0.866 505 Q CB 0.081 28.832 28.738 0.022 0.000 0.915 505 Q HN 0.106 nan 8.270 nan 0.000 0.440 506 V N 0.687 120.569 119.914 -0.052 0.000 2.594 506 V HA -0.251 3.868 4.120 -0.002 0.000 0.253 506 V C 1.778 177.802 176.094 -0.116 0.000 1.069 506 V CA 1.494 63.736 62.300 -0.095 0.000 1.082 506 V CB -0.605 31.143 31.823 -0.126 0.000 0.680 506 V HN 0.482 nan 8.190 nan 0.000 0.469 507 H N -1.082 117.970 119.070 -0.030 0.000 2.518 507 H HA -0.126 4.428 4.556 -0.002 0.000 0.294 507 H C 1.940 177.246 175.328 -0.038 0.000 1.083 507 H CA 1.087 57.103 56.048 -0.053 0.000 1.264 507 H CB -0.035 29.711 29.762 -0.026 0.000 1.370 507 H HN 0.275 nan 8.280 nan 0.000 0.560 508 L N -0.101 121.180 121.223 0.097 0.000 2.633 508 L HA -0.041 4.297 4.340 -0.002 0.000 0.235 508 L C 0.382 177.267 176.870 0.025 0.000 1.163 508 L CA 0.477 55.362 54.840 0.075 0.000 0.859 508 L CB -0.306 41.799 42.059 0.076 0.000 0.973 508 L HN 0.142 nan 8.230 nan 0.000 0.451 509 C N 0.318 119.609 119.300 -0.015 0.000 2.293 509 C HA 0.370 4.828 4.460 -0.002 0.000 0.323 509 C C 0.856 175.797 174.990 -0.083 0.000 1.240 509 C CA -1.447 57.543 59.018 -0.046 0.000 1.497 509 C CB 0.732 28.438 27.740 -0.057 0.000 2.171 509 C HN 0.323 nan 8.230 nan 0.000 0.465 510 R N 1.925 122.388 120.500 -0.062 0.000 2.587 510 R HA 0.245 4.583 4.340 -0.002 0.000 0.268 510 R C 1.406 177.631 176.300 -0.126 0.000 0.978 510 R CA 1.960 58.015 56.100 -0.075 0.000 1.097 510 R CB 0.066 30.349 30.300 -0.029 0.000 0.917 510 R HN 1.250 nan 8.270 nan 0.000 0.414 511 G N 2.080 110.762 108.800 -0.197 0.000 2.189 511 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.267 511 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.267 511 G C -0.006 174.680 174.900 -0.357 0.000 0.975 511 G CA 0.343 45.320 45.100 -0.205 0.000 0.644 511 G HN 0.516 nan 8.290 nan 0.000 0.537 512 V N 0.296 119.943 119.914 -0.446 0.000 2.567 512 V HA 0.719 4.838 4.120 -0.002 0.000 0.289 512 V C -0.062 175.620 176.094 -0.687 0.000 1.049 512 V CA -0.256 61.823 62.300 -0.368 0.000 0.969 512 V CB 1.281 32.982 31.823 -0.203 0.000 0.995 512 V HN 0.211 nan 8.190 nan 0.000 0.471 513 F N 4.797 124.695 119.950 -0.086 0.000 2.577 513 F HA 0.502 5.028 4.527 -0.002 0.000 0.344 513 F C -2.455 173.335 175.800 -0.017 0.000 1.145 513 F CA -2.316 55.664 58.000 -0.032 0.000 0.996 513 F CB 1.819 40.792 39.000 -0.046 0.000 1.248 513 F HN 0.314 nan 8.300 nan 0.000 0.447 514 P HA 0.405 nan 4.420 nan 0.000 0.282 514 P C -0.967 176.436 177.300 0.172 0.000 1.249 514 P CA -0.398 62.732 63.100 0.051 0.000 0.806 514 P CB 1.549 33.195 31.700 -0.089 0.000 0.984 515 L N 2.856 124.207 121.223 0.212 0.000 2.376 515 L HA 0.374 4.713 4.340 -0.002 0.000 0.275 515 L C -0.379 176.714 176.870 0.371 0.000 0.987 515 L CA -1.153 53.876 54.840 0.316 0.000 0.828 515 L CB 1.958 44.196 42.059 0.298 0.000 1.249 515 L HN 0.244 nan 8.230 nan 0.000 0.409 516 L N 4.101 125.559 121.223 0.392 0.000 2.281 516 L HA 0.306 4.645 4.340 -0.002 0.000 0.285 516 L C -0.880 176.142 176.870 0.254 0.000 1.074 516 L CA 0.129 55.141 54.840 0.287 0.000 0.817 516 L CB 0.563 42.757 42.059 0.225 0.000 1.168 516 L HN 0.359 nan 8.230 nan 0.000 0.434 517 Y N 5.220 125.514 120.300 -0.009 0.000 2.335 517 Y HA 0.434 4.983 4.550 -0.002 0.000 0.339 517 Y C 0.938 176.700 175.900 -0.229 0.000 0.987 517 Y CA -0.257 57.672 58.100 -0.286 0.000 1.140 517 Y CB 1.030 39.335 38.460 -0.259 0.000 1.173 517 Y HN 0.761 nan 8.280 nan 0.000 0.486 518 R N 1.721 121.728 120.500 -0.822 0.000 2.167 518 R HA 0.083 4.422 4.340 -0.002 0.000 0.201 518 R C -0.068 175.881 176.300 -0.585 0.000 1.024 518 R CA -0.086 55.691 56.100 -0.539 0.000 1.053 518 R CB 0.121 30.190 30.300 -0.384 0.000 0.987 518 R HN 0.579 nan 8.270 nan 0.000 0.493 519 E N 2.896 122.539 120.200 -0.928 0.000 2.508 519 E HA -0.010 4.338 4.350 -0.002 0.000 0.266 519 E C -2.168 174.273 176.600 -0.265 0.000 1.010 519 E CA -1.040 55.039 56.400 -0.535 0.000 0.955 519 E CB -0.223 29.191 29.700 -0.477 0.000 0.946 519 E HN 0.066 nan 8.360 nan 0.000 0.454 520 P HA 0.240 nan 4.420 nan 0.000 0.277 520 P C -2.437 174.878 177.300 0.024 0.000 1.240 520 P CA -1.465 61.611 63.100 -0.040 0.000 0.798 520 P CB -0.386 31.293 31.700 -0.036 0.000 0.979 521 P HA 0.055 nan 4.420 nan 0.000 0.267 521 P C 0.060 177.405 177.300 0.075 0.000 1.200 521 P CA 0.309 63.465 63.100 0.093 0.000 0.772 521 P CB 0.332 32.088 31.700 0.095 0.000 0.855 522 E N 0.935 121.185 120.200 0.084 0.000 2.371 522 E HA 0.171 4.520 4.350 -0.002 0.000 0.257 522 E C 1.186 177.832 176.600 0.077 0.000 1.134 522 E CA -0.273 56.167 56.400 0.065 0.000 0.919 522 E CB 0.551 30.282 29.700 0.052 0.000 1.025 522 E HN 0.401 nan 8.360 nan 0.000 0.438 523 A N 2.100 124.956 122.820 0.060 0.000 1.841 523 A HA -0.066 4.253 4.320 -0.002 0.000 0.214 523 A C 1.247 178.884 177.584 0.089 0.000 1.195 523 A CA 0.809 52.883 52.037 0.062 0.000 0.611 523 A CB -0.481 18.545 19.000 0.042 0.000 0.835 523 A HN 0.579 nan 8.150 nan 0.000 0.443 524 I N -0.624 119.996 120.570 0.085 0.000 2.533 524 I HA -0.028 4.141 4.170 -0.002 0.000 0.284 524 I C 1.097 177.313 176.117 0.164 0.000 1.109 524 I CA -0.501 60.865 61.300 0.110 0.000 1.412 524 I CB 0.735 38.778 38.000 0.070 0.000 1.396 524 I HN 0.658 nan 8.210 nan 0.000 0.543 525 W N 6.344 127.642 121.300 -0.002 0.000 1.854 525 W HA -0.270 4.389 4.660 -0.002 0.000 0.292 525 W C 2.262 178.779 176.519 -0.004 0.000 0.987 525 W CA 2.150 59.491 57.345 -0.008 0.000 1.018 525 W CB -0.799 28.652 29.460 -0.016 0.000 1.128 525 W HN 0.670 nan 8.180 nan 0.000 0.492 526 A N 0.679 123.382 122.820 -0.194 0.000 1.698 526 A HA -0.496 3.823 4.320 -0.002 0.000 0.315 526 A C 1.723 179.145 177.584 -0.270 0.000 3.574 526 A CA 3.597 55.449 52.037 -0.307 0.000 0.952 526 A CB -1.873 17.084 19.000 -0.072 0.000 0.759 526 A HN 0.577 nan 8.150 nan 0.000 0.516 527 D N -0.845 119.483 120.400 -0.120 0.000 2.149 527 D HA -0.159 4.480 4.640 -0.002 0.000 0.194 527 D C 1.547 177.777 176.300 -0.116 0.000 1.001 527 D CA 1.763 55.712 54.000 -0.084 0.000 0.849 527 D CB -0.664 40.122 40.800 -0.022 0.000 0.939 527 D HN 0.770 nan 8.370 nan 0.000 0.449 528 D N -0.199 120.118 120.400 -0.138 0.000 2.097 528 D HA -0.125 4.514 4.640 -0.002 0.000 0.195 528 D C 2.057 178.204 176.300 -0.256 0.000 0.989 528 D CA 0.862 54.782 54.000 -0.132 0.000 0.827 528 D CB 0.097 40.872 40.800 -0.041 0.000 0.966 528 D HN -0.051 nan 8.370 nan 0.000 0.456 529 V N 0.828 120.475 119.914 -0.445 0.000 2.219 529 V HA -0.285 3.834 4.120 -0.002 0.000 0.248 529 V C 1.959 177.892 176.094 -0.268 0.000 1.053 529 V CA 2.265 64.303 62.300 -0.437 0.000 1.009 529 V CB -0.663 30.777 31.823 -0.639 0.000 0.636 529 V HN 0.270 nan 8.190 nan 0.000 0.445 530 D N -0.395 119.874 120.400 -0.217 0.000 2.149 530 D HA -0.178 4.461 4.640 -0.002 0.000 0.194 530 D C 2.356 178.601 176.300 -0.093 0.000 1.001 530 D CA 1.191 55.114 54.000 -0.129 0.000 0.849 530 D CB -0.346 40.397 40.800 -0.094 0.000 0.939 530 D HN 0.361 nan 8.370 nan 0.000 0.449 531 R N 0.472 120.915 120.500 -0.095 0.000 2.081 531 R HA -0.017 4.322 4.340 -0.002 0.000 0.235 531 R C 2.375 178.613 176.300 -0.102 0.000 1.131 531 R CA 0.734 56.808 56.100 -0.042 0.000 0.960 531 R CB -0.332 29.975 30.300 0.011 0.000 0.856 531 R HN 0.310 nan 8.270 nan 0.000 0.436 532 R N 0.296 120.618 120.500 -0.296 0.000 2.066 532 R HA -0.064 4.275 4.340 -0.002 0.000 0.232 532 R C 2.461 178.700 176.300 -0.102 0.000 1.131 532 R CA 1.288 57.143 56.100 -0.408 0.000 0.955 532 R CB -0.640 29.374 30.300 -0.477 0.000 0.851 532 R HN 0.004 nan 8.270 nan 0.000 0.432 533 V N 1.365 121.221 119.914 -0.097 0.000 2.219 533 V HA -0.319 3.800 4.120 -0.002 0.000 0.248 533 V C 2.309 178.401 176.094 -0.004 0.000 1.053 533 V CA 2.015 64.287 62.300 -0.046 0.000 1.009 533 V CB -0.556 31.229 31.823 -0.064 0.000 0.636 533 V HN 0.263 nan 8.190 nan 0.000 0.445 534 Q N -1.014 118.788 119.800 0.004 0.000 2.173 534 Q HA -0.248 4.091 4.340 -0.002 0.000 0.208 534 Q C 1.870 177.921 176.000 0.085 0.000 0.989 534 Q CA 2.181 58.004 55.803 0.033 0.000 0.872 534 Q CB -0.691 28.069 28.738 0.037 0.000 0.909 534 Q HN 0.676 nan 8.270 nan 0.000 0.420 535 F N -0.256 119.681 119.950 -0.020 0.000 2.095 535 F HA -0.144 4.382 4.527 -0.002 0.000 0.298 535 F C 1.969 177.793 175.800 0.041 0.000 1.104 535 F CA 1.959 59.984 58.000 0.041 0.000 1.232 535 F CB -0.799 38.247 39.000 0.077 0.000 0.987 535 F HN 0.125 nan 8.300 nan 0.000 0.475 536 G N 0.656 109.434 108.800 -0.038 0.000 2.418 536 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.217 536 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.217 536 G C 1.885 176.721 174.900 -0.106 0.000 1.158 536 G CA 1.131 46.170 45.100 -0.101 0.000 0.771 536 G HN 0.476 nan 8.290 nan 0.000 0.545 537 I N 0.203 120.736 120.570 -0.062 0.000 2.127 537 I HA -0.181 3.988 4.170 -0.002 0.000 0.241 537 I C 2.724 178.798 176.117 -0.071 0.000 1.075 537 I CA 1.579 62.851 61.300 -0.045 0.000 1.334 537 I CB -0.274 37.710 38.000 -0.026 0.000 1.040 537 I HN 0.283 nan 8.210 nan 0.000 0.405 538 E N 0.724 120.867 120.200 -0.094 0.000 2.038 538 E HA -0.210 4.138 4.350 -0.002 0.000 0.195 538 E C 2.212 178.718 176.600 -0.158 0.000 1.000 538 E CA 1.953 58.293 56.400 -0.100 0.000 0.803 538 E CB 0.083 29.744 29.700 -0.065 0.000 0.750 538 E HN 0.419 nan 8.360 nan 0.000 0.448 539 S N 0.027 115.558 115.700 -0.281 0.000 2.419 539 S HA -0.152 4.317 4.470 -0.002 0.000 0.235 539 S C 1.931 176.416 174.600 -0.193 0.000 1.019 539 S CA 0.859 58.892 58.200 -0.278 0.000 0.982 539 S CB -0.522 62.428 63.200 -0.416 0.000 0.789 539 S HN 0.463 nan 8.310 nan 0.000 0.490 540 G N 2.225 110.956 108.800 -0.114 0.000 2.414 540 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.215 540 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.215 540 G C 1.427 176.259 174.900 -0.112 0.000 1.188 540 G CA 0.750 45.839 45.100 -0.019 0.000 0.783 540 G HN 0.480 nan 8.290 nan 0.000 0.537 541 K N 0.015 120.360 120.400 -0.092 0.000 2.002 541 K HA 0.090 4.409 4.320 -0.002 0.000 0.209 541 K C 2.402 178.921 176.600 -0.136 0.000 1.048 541 K CA 0.850 57.082 56.287 -0.092 0.000 0.930 541 K CB -0.536 31.927 32.500 -0.062 0.000 0.714 541 K HN 0.170 nan 8.250 nan 0.000 0.438 542 L N 1.399 122.539 121.223 -0.139 0.000 2.051 542 L HA -0.257 4.082 4.340 -0.002 0.000 0.214 542 L C 1.818 178.562 176.870 -0.210 0.000 1.076 542 L CA 1.810 56.565 54.840 -0.142 0.000 0.758 542 L CB -0.149 41.837 42.059 -0.120 0.000 0.890 542 L HN 0.267 nan 8.230 nan 0.000 0.433 543 R N -0.742 119.549 120.500 -0.349 0.000 2.317 543 R HA 0.139 4.478 4.340 -0.002 0.000 0.208 543 R C 1.027 176.988 176.300 -0.566 0.000 0.914 543 R CA 0.577 56.364 56.100 -0.521 0.000 1.060 543 R CB 0.066 29.872 30.300 -0.824 0.000 1.015 543 R HN 0.521 nan 8.270 nan 0.000 0.498 544 G N 1.088 109.664 108.800 -0.374 0.000 2.225 544 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.264 544 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.264 544 G C 0.341 175.157 174.900 -0.139 0.000 1.060 544 G CA -0.063 44.908 45.100 -0.215 0.000 0.833 544 G HN 0.429 nan 8.290 nan 0.000 0.498 545 F N -0.589 119.284 119.950 -0.128 0.000 2.317 545 F HA 0.342 4.868 4.527 -0.002 0.000 0.293 545 F C 1.499 177.229 175.800 -0.116 0.000 1.085 545 F CA 0.365 58.270 58.000 -0.158 0.000 1.390 545 F CB 0.163 39.038 39.000 -0.209 0.000 1.077 545 F HN 0.190 nan 8.300 nan 0.000 0.517 546 L N -0.531 120.743 121.223 0.086 0.000 2.409 546 L HA 0.675 5.014 4.340 -0.002 0.000 0.262 546 L C -0.758 176.110 176.870 -0.003 0.000 0.992 546 L CA -1.170 53.687 54.840 0.029 0.000 0.817 546 L CB 1.843 43.915 42.059 0.021 0.000 1.350 546 L HN -0.261 nan 8.230 nan 0.000 0.411 547 R N 0.629 121.124 120.500 -0.007 0.000 2.854 547 R HA 0.616 4.954 4.340 -0.002 0.000 0.271 547 R C -0.861 175.432 176.300 -0.012 0.000 0.994 547 R CA -1.063 55.029 56.100 -0.013 0.000 0.945 547 R CB 2.569 32.862 30.300 -0.012 0.000 1.194 547 R HN 0.505 nan 8.270 nan 0.000 0.476 548 V N 0.896 120.803 119.914 -0.013 0.000 2.872 548 V HA 0.054 4.173 4.120 -0.002 0.000 0.302 548 V C 1.660 177.749 176.094 -0.009 0.000 1.166 548 V CA 1.412 63.705 62.300 -0.010 0.000 1.298 548 V CB -0.118 31.699 31.823 -0.009 0.000 0.894 548 V HN 1.106 nan 8.190 nan 0.000 0.509 549 G N 2.385 111.180 108.800 -0.008 0.000 2.299 549 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.237 549 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.237 549 G C -0.019 174.876 174.900 -0.009 0.000 1.027 549 G CA 0.219 45.315 45.100 -0.007 0.000 0.619 549 G HN 0.786 nan 8.290 nan 0.000 0.513 550 D N 0.655 121.048 120.400 -0.011 0.000 2.378 550 D HA 0.504 5.143 4.640 -0.002 0.000 0.238 550 D C 1.016 177.305 176.300 -0.018 0.000 1.180 550 D CA 0.214 54.205 54.000 -0.015 0.000 0.895 550 D CB 0.623 41.413 40.800 -0.017 0.000 1.192 550 D HN 0.387 nan 8.370 nan 0.000 0.438 551 L N 0.640 121.849 121.223 -0.023 0.000 2.334 551 L HA 0.617 4.955 4.340 -0.002 0.000 0.272 551 L C -0.167 176.681 176.870 -0.037 0.000 1.020 551 L CA -0.892 53.933 54.840 -0.026 0.000 0.812 551 L CB 1.825 43.869 42.059 -0.024 0.000 1.264 551 L HN 0.023 nan 8.230 nan 0.000 0.439 552 V N 2.701 122.593 119.914 -0.037 0.000 3.007 552 V HA 0.499 4.618 4.120 -0.002 0.000 0.311 552 V C -0.932 175.134 176.094 -0.046 0.000 1.120 552 V CA -0.617 61.655 62.300 -0.047 0.000 0.980 552 V CB 2.829 34.629 31.823 -0.038 0.000 1.033 552 V HN 0.374 nan 8.190 nan 0.000 0.429 553 I N 4.952 125.488 120.570 -0.057 0.000 2.339 553 I HA 0.437 4.606 4.170 -0.002 0.000 0.290 553 I C -0.149 175.942 176.117 -0.042 0.000 0.994 553 I CA -0.523 60.748 61.300 -0.050 0.000 1.191 553 I CB 1.458 39.419 38.000 -0.065 0.000 1.343 553 I HN 0.191 nan 8.210 nan 0.000 0.458 554 V N 7.388 127.284 119.914 -0.030 0.000 2.398 554 V HA 0.456 4.575 4.120 -0.002 0.000 0.286 554 V C 0.122 176.207 176.094 -0.015 0.000 1.026 554 V CA -0.686 61.599 62.300 -0.026 0.000 0.868 554 V CB 2.154 33.961 31.823 -0.027 0.000 0.982 554 V HN 0.420 nan 8.190 nan 0.000 0.443 555 V N 4.975 124.884 119.914 -0.009 0.000 2.448 555 V HA 0.797 4.916 4.120 -0.002 0.000 0.295 555 V C 0.264 176.369 176.094 0.018 0.000 1.025 555 V CA -0.090 62.216 62.300 0.010 0.000 0.859 555 V CB 1.829 33.658 31.823 0.010 0.000 0.988 555 V HN 1.106 nan 8.190 nan 0.000 0.431 556 T N 1.525 116.102 114.554 0.039 0.000 2.647 556 T HA 0.846 5.195 4.350 -0.002 0.000 0.295 556 T C -0.130 174.643 174.700 0.123 0.000 1.126 556 T CA -0.265 61.864 62.100 0.049 0.000 1.040 556 T CB 1.774 70.635 68.868 -0.012 0.000 1.472 556 T HN 0.927 nan 8.240 nan 0.000 0.500 557 G N -0.827 108.077 108.800 0.173 0.000 2.537 557 G HA2 0.511 4.470 3.960 -0.002 0.000 0.308 557 G HA3 0.511 4.470 3.960 -0.002 0.000 0.308 557 G C 0.472 175.626 174.900 0.424 0.000 1.237 557 G CA -0.673 44.595 45.100 0.280 0.000 0.968 557 G HN 0.941 nan 8.290 nan 0.000 0.481 558 W N 0.564 122.041 121.300 0.294 0.000 2.584 558 W HA 0.196 4.855 4.660 -0.002 0.000 0.264 558 W C 0.268 176.948 176.519 0.269 0.000 1.264 558 W CA 0.136 57.646 57.345 0.275 0.000 1.306 558 W CB -0.339 29.191 29.460 0.117 0.000 1.110 558 W HN 0.525 nan 8.180 nan 0.000 0.606 559 R N -0.510 119.688 120.500 -0.503 0.000 2.764 559 R HA 0.627 4.965 4.340 -0.002 0.000 0.270 559 R C -3.286 172.399 176.300 -1.026 0.000 1.014 559 R CA -2.076 53.297 56.100 -1.211 0.000 0.904 559 R CB 0.107 29.534 30.300 -1.456 0.000 1.236 559 R HN -0.388 nan 8.270 nan 0.000 0.466 560 P HA 0.503 nan 4.420 nan 0.000 0.274 560 P C -0.321 176.843 177.300 -0.226 0.000 1.237 560 P CA 0.406 63.218 63.100 -0.480 0.000 0.793 560 P CB 0.998 32.336 31.700 -0.603 0.000 0.977 561 G N -0.220 108.576 108.800 -0.007 0.000 2.408 561 G HA2 0.194 4.153 3.960 -0.002 0.000 0.682 561 G HA3 0.194 4.153 3.960 -0.002 0.000 0.682 561 G C -0.599 174.361 174.900 0.101 0.000 1.303 561 G CA -0.200 44.938 45.100 0.063 0.000 0.966 561 G HN 0.704 nan 8.290 nan 0.000 0.560 562 S N -1.009 114.702 115.700 0.018 0.000 2.687 562 S HA 0.730 5.199 4.470 -0.002 0.000 0.283 562 S C 1.510 175.949 174.600 -0.267 0.000 1.170 562 S CA 1.030 59.200 58.200 -0.049 0.000 1.008 562 S CB 1.382 64.550 63.200 -0.053 0.000 1.026 562 S HN 2.925 nan 8.310 nan 0.000 0.541 563 G N 0.660 109.334 108.800 -0.210 0.000 2.148 563 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.254 563 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.254 563 G C 0.069 174.728 174.900 -0.401 0.000 0.981 563 G CA 0.789 45.697 45.100 -0.320 0.000 0.670 563 G HN 0.873 nan 8.290 nan 0.000 0.528 564 Y N 0.209 120.520 120.300 0.018 0.000 2.682 564 Y HA 0.328 4.877 4.550 -0.002 0.000 0.251 564 Y C 1.508 177.465 175.900 0.095 0.000 1.172 564 Y CA -0.145 57.957 58.100 0.004 0.000 1.186 564 Y CB 0.763 39.011 38.460 -0.353 0.000 1.216 564 Y HN 0.162 nan 8.280 nan 0.000 0.540 565 T N 3.573 118.250 114.554 0.204 0.000 2.866 565 T HA -0.061 4.288 4.350 -0.002 0.000 0.293 565 T C 0.752 175.591 174.700 0.232 0.000 1.005 565 T CA 0.821 63.032 62.100 0.184 0.000 1.162 565 T CB -0.110 68.828 68.868 0.117 0.000 0.968 565 T HN 0.609 nan 8.240 nan 0.000 0.530 566 N N 3.168 122.018 118.700 0.249 0.000 2.297 566 N HA 0.107 4.846 4.740 -0.002 0.000 0.244 566 N C -0.850 174.761 175.510 0.169 0.000 1.412 566 N CA -0.243 52.945 53.050 0.230 0.000 0.837 566 N CB -0.259 38.426 38.487 0.331 0.000 1.336 566 N HN 0.513 nan 8.380 nan 0.000 0.508 567 I N 0.775 121.425 120.570 0.133 0.000 2.722 567 I HA 0.459 4.628 4.170 -0.002 0.000 0.295 567 I C -1.079 175.073 176.117 0.058 0.000 1.161 567 I CA -0.624 60.733 61.300 0.094 0.000 1.032 567 I CB 2.679 40.742 38.000 0.106 0.000 1.244 567 I HN 0.033 nan 8.210 nan 0.000 0.421 568 M N 5.780 125.402 119.600 0.038 0.000 2.263 568 M HA 0.569 5.048 4.480 -0.002 0.000 0.295 568 M C -1.707 174.600 176.300 0.011 0.000 1.028 568 M CA -0.392 54.919 55.300 0.019 0.000 0.921 568 M CB 2.037 34.645 32.600 0.014 0.000 1.601 568 M HN 0.620 nan 8.290 nan 0.000 0.440 569 R N 2.553 123.053 120.500 0.001 0.000 2.803 569 R HA 0.779 5.118 4.340 -0.002 0.000 0.276 569 R C -1.366 174.927 176.300 -0.011 0.000 0.978 569 R CA -1.020 55.078 56.100 -0.004 0.000 0.939 569 R CB 2.688 32.984 30.300 -0.007 0.000 1.179 569 R HN 0.500 nan 8.270 nan 0.000 0.472 570 V N 4.241 124.149 119.914 -0.010 0.000 2.357 570 V HA 0.418 4.537 4.120 -0.002 0.000 0.284 570 V C -0.522 175.564 176.094 -0.014 0.000 1.018 570 V CA -0.554 61.738 62.300 -0.014 0.000 0.841 570 V CB 1.263 33.079 31.823 -0.011 0.000 0.991 570 V HN 0.472 nan 8.190 nan 0.000 0.437 571 L N 4.285 125.497 121.223 -0.018 0.000 2.354 571 L HA 0.731 5.070 4.340 -0.002 0.000 0.269 571 L C 0.188 177.048 176.870 -0.018 0.000 1.005 571 L CA -0.585 54.244 54.840 -0.017 0.000 0.819 571 L CB 2.400 44.447 42.059 -0.019 0.000 1.311 571 L HN 0.646 nan 8.230 nan 0.000 0.423 572 S N 1.402 117.093 115.700 -0.014 0.000 2.525 572 S HA 0.678 5.147 4.470 -0.002 0.000 0.290 572 S C -0.197 174.395 174.600 -0.013 0.000 1.152 572 S CA -0.792 57.400 58.200 -0.013 0.000 1.072 572 S CB 1.483 64.678 63.200 -0.010 0.000 1.027 572 S HN 0.322 nan 8.310 nan 0.000 0.500 573 I N 0.000 120.562 120.570 -0.014 0.000 2.984 573 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 573 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 573 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 573 I HN 0.000 nan 8.210 nan 0.000 0.494