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 3l5e_1_A DATA FIRST_RESID 58 DATA SEQUENCE GSFVEMVDNL RGKSGQGYYV EMTVGSPPQT LNILVDTGSS NFAVGAAPHP DATA SEQUENCE FLHRYYQRQL SSTYRDLRKG VYVPYTQGKW EGELGTDLVS IPHGPNVTVR DATA SEQUENCE ANIAAITESD KFFINGSNWE GILGLAYAEI ARPDDSLEPF FDSLVKQTHV DATA SEQUENCE PNLFSLQLcG AGFPLNQSEV LASVGGSMII GGIDHSLYTG SLWYTPIRRE DATA SEQUENCE WYYEVIIVRV EINGQDLKMD cKEYNYDKSI VDSGTTNLRL PKKVFEAAVK DATA SEQUENCE SIKAASSTEK FPDGFWLGEQ LVcWQAGTTP WNIFPVISLY LMGEVTNQSF DATA SEQUENCE RITILPQQYL RPVEDVATSQ DDcYKFAISQ SSTGTVMGAV IMEGFYVVFD DATA SEQUENCE RARKRIGFAV SAcHVHDEFR TAAVEGPFVT LDMEDcGYNI 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 58 G HA2 0.000 nan 3.960 nan 0.000 0.244 58 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 58 G C 0.000 174.908 174.900 0.014 0.000 0.946 58 G CA 0.000 45.131 45.100 0.052 0.000 0.502 59 S N 0.934 116.621 115.700 -0.022 0.000 2.575 59 S HA 0.219 4.695 4.470 0.010 0.000 0.215 59 S C 0.241 174.516 174.600 -0.543 0.000 0.966 59 S CA 0.186 58.217 58.200 -0.282 0.000 0.911 59 S CB -0.129 62.830 63.200 -0.401 0.000 0.780 59 S HN 0.476 nan 8.310 nan 0.000 0.514 60 F N 0.329 120.293 119.950 0.024 0.000 2.627 60 F HA 0.345 4.877 4.527 0.010 0.000 0.329 60 F C 1.124 176.942 175.800 0.030 0.000 1.378 60 F CA -0.537 57.484 58.000 0.034 0.000 1.134 60 F CB 0.001 39.030 39.000 0.048 0.000 1.229 60 F HN -0.144 nan 8.300 nan 0.000 0.537 61 V N -0.076 119.895 119.914 0.096 0.000 2.469 61 V HA -0.304 3.822 4.120 0.010 0.000 0.251 61 V C 2.359 178.509 176.094 0.093 0.000 1.064 61 V CA 2.199 64.543 62.300 0.074 0.000 1.066 61 V CB -0.283 31.558 31.823 0.031 0.000 0.667 61 V HN 0.598 nan 8.190 nan 0.000 0.461 62 E N -0.665 119.604 120.200 0.115 0.000 2.265 62 E HA -0.173 4.183 4.350 0.010 0.000 0.196 62 E C 2.047 178.743 176.600 0.160 0.000 0.996 62 E CA 1.093 57.573 56.400 0.134 0.000 0.832 62 E CB -0.005 29.772 29.700 0.129 0.000 0.756 62 E HN 0.582 nan 8.360 nan 0.000 0.491 63 M N -0.215 119.484 119.600 0.166 0.000 2.414 63 M HA 0.107 4.593 4.480 0.010 0.000 0.251 63 M C 0.059 176.414 176.300 0.092 0.000 1.116 63 M CA -0.173 55.212 55.300 0.143 0.000 1.056 63 M CB 1.368 34.057 32.600 0.148 0.000 1.388 63 M HN -0.181 nan 8.290 nan 0.000 0.487 64 V N 2.630 122.594 119.914 0.083 0.000 2.655 64 V HA -0.057 4.069 4.120 0.010 0.000 0.300 64 V C 0.142 176.234 176.094 -0.004 0.000 1.044 64 V CA 0.549 62.871 62.300 0.037 0.000 1.095 64 V CB 0.448 32.290 31.823 0.032 0.000 0.952 64 V HN 0.532 nan 8.190 nan 0.000 0.485 65 D N 2.797 123.183 120.400 -0.023 0.000 2.907 65 D HA -0.160 4.486 4.640 0.010 0.000 0.226 65 D C 0.813 177.067 176.300 -0.077 0.000 1.141 65 D CA 1.208 55.179 54.000 -0.048 0.000 0.779 65 D CB -1.089 39.679 40.800 -0.052 0.000 1.095 65 D HN 0.914 nan 8.370 nan 0.000 0.430 66 N N -0.039 118.629 118.700 -0.053 0.000 2.336 66 N HA 0.014 4.760 4.740 0.010 0.000 0.189 66 N C 0.406 175.885 175.510 -0.052 0.000 1.113 66 N CA 0.108 53.124 53.050 -0.057 0.000 0.858 66 N CB 0.238 38.747 38.487 0.037 0.000 0.970 66 N HN 0.339 nan 8.380 nan 0.000 0.471 67 L N 0.016 121.197 121.223 -0.069 0.000 2.334 67 L HA 0.569 4.915 4.340 0.010 0.000 0.270 67 L C 0.358 177.125 176.870 -0.171 0.000 1.018 67 L CA -0.887 53.889 54.840 -0.107 0.000 0.811 67 L CB 1.618 43.653 42.059 -0.040 0.000 1.271 67 L HN -0.067 nan 8.230 nan 0.000 0.443 68 R N -0.054 120.197 120.500 -0.416 0.000 2.799 68 R HA 0.802 5.148 4.340 0.010 0.000 0.270 68 R C -0.566 175.379 176.300 -0.592 0.000 1.010 68 R CA -0.432 55.382 56.100 -0.478 0.000 0.916 68 R CB 2.361 32.322 30.300 -0.565 0.000 1.228 68 R HN 0.869 nan 8.270 nan 0.000 0.469 69 G N 0.926 109.530 108.800 -0.327 0.000 2.318 69 G HA2 -0.004 3.962 3.960 0.010 0.000 0.367 69 G HA3 -0.004 3.962 3.960 0.010 0.000 0.367 69 G C -1.763 172.763 174.900 -0.624 0.000 1.260 69 G CA -0.434 44.460 45.100 -0.344 0.000 1.055 69 G HN 0.692 nan 8.290 nan 0.000 0.484 70 K N -2.373 117.510 120.400 -0.862 0.000 2.615 70 K HA 0.693 5.019 4.320 0.010 0.000 0.291 70 K C 1.221 177.515 176.600 -0.509 0.000 1.017 70 K CA 0.094 55.985 56.287 -0.660 0.000 0.882 70 K CB 1.114 33.478 32.500 -0.227 0.000 1.522 70 K HN 1.326 nan 8.250 nan 0.000 0.412 71 S N -0.147 115.502 115.700 -0.086 0.000 2.383 71 S HA -0.134 4.342 4.470 0.010 0.000 0.229 71 S C 1.886 176.506 174.600 0.032 0.000 1.030 71 S CA 1.387 59.640 58.200 0.089 0.000 1.002 71 S CB -0.912 62.379 63.200 0.153 0.000 0.829 71 S HN 0.811 nan 8.310 nan 0.000 0.467 72 G N 0.448 109.250 108.800 0.004 0.000 2.484 72 G HA2 0.003 3.969 3.960 0.010 0.000 0.218 72 G HA3 0.003 3.969 3.960 0.010 0.000 0.218 72 G C 1.405 176.322 174.900 0.028 0.000 1.130 72 G CA 0.481 45.592 45.100 0.018 0.000 0.784 72 G HN 0.647 nan 8.290 nan 0.000 0.543 73 Q N -0.916 118.896 119.800 0.019 0.000 2.164 73 Q HA 0.377 4.723 4.340 0.010 0.000 0.226 73 Q C 0.666 176.816 176.000 0.249 0.000 0.813 73 Q CA 0.187 56.051 55.803 0.101 0.000 0.978 73 Q CB 1.841 30.607 28.738 0.046 0.000 1.149 73 Q HN 0.434 nan 8.270 nan 0.000 0.489 74 G N 0.828 109.672 108.800 0.075 0.000 2.650 74 G HA2 -0.209 3.757 3.960 0.010 0.000 0.686 74 G HA3 -0.209 3.757 3.960 0.010 0.000 0.686 74 G C -1.423 173.429 174.900 -0.080 0.000 1.205 74 G CA -0.977 44.152 45.100 0.048 0.000 0.781 74 G HN 0.119 nan 8.290 nan 0.000 0.648 75 Y N 0.430 120.744 120.300 0.024 0.000 2.360 75 Y HA 0.679 5.235 4.550 0.010 0.000 0.337 75 Y C 0.734 176.616 175.900 -0.029 0.000 1.039 75 Y CA -0.144 57.937 58.100 -0.032 0.000 1.109 75 Y CB 1.750 40.165 38.460 -0.076 0.000 1.201 75 Y HN 0.800 nan 8.280 nan 0.000 0.458 76 Y N 0.326 120.669 120.300 0.072 0.000 2.576 76 Y HA 0.839 5.395 4.550 0.010 0.000 0.346 76 Y C -1.741 174.179 175.900 0.033 0.000 1.018 76 Y CA -1.697 56.403 58.100 0.001 0.000 1.050 76 Y CB 1.004 39.493 38.460 0.049 0.000 1.280 76 Y HN 0.400 nan 8.280 nan 0.000 0.474 77 V N 1.369 121.390 119.914 0.179 0.000 2.914 77 V HA 0.412 4.537 4.120 0.010 0.000 0.314 77 V C -0.855 175.341 176.094 0.170 0.000 1.084 77 V CA -0.845 61.518 62.300 0.105 0.000 0.963 77 V CB 1.857 33.682 31.823 0.003 0.000 1.025 77 V HN 0.986 nan 8.190 nan 0.000 0.432 78 E N 4.901 125.202 120.200 0.168 0.000 2.313 78 E HA 0.530 4.886 4.350 0.010 0.000 0.276 78 E C -0.865 175.770 176.600 0.057 0.000 1.031 78 E CA -0.296 56.193 56.400 0.148 0.000 0.857 78 E CB 1.027 30.838 29.700 0.184 0.000 1.040 78 E HN 0.681 nan 8.360 nan 0.000 0.408 79 M N 1.734 121.352 119.600 0.029 0.000 2.667 79 M HA 0.337 4.823 4.480 0.010 0.000 0.286 79 M C -0.761 175.538 176.300 -0.001 0.000 1.270 79 M CA -0.919 54.367 55.300 -0.023 0.000 0.826 79 M CB 2.534 35.091 32.600 -0.072 0.000 1.743 79 M HN 0.581 nan 8.290 nan 0.000 0.460 80 T N -0.415 114.133 114.554 -0.011 0.000 2.876 80 T HA 0.828 5.184 4.350 0.010 0.000 0.289 80 T C -0.805 173.898 174.700 0.004 0.000 1.014 80 T CA -0.793 61.307 62.100 -0.001 0.000 0.986 80 T CB 1.595 70.463 68.868 0.000 0.000 1.021 80 T HN 0.703 nan 8.240 nan 0.000 0.458 81 V N -1.009 118.892 119.914 -0.023 0.000 2.789 81 V HA 0.991 5.117 4.120 0.010 0.000 0.311 81 V C 0.436 176.538 176.094 0.013 0.000 1.073 81 V CA 0.132 62.393 62.300 -0.065 0.000 0.921 81 V CB 0.638 32.248 31.823 -0.355 0.000 1.009 81 V HN 2.071 nan 8.190 nan 0.000 0.426 82 G N 3.004 111.855 108.800 0.086 0.000 2.756 82 G HA2 0.134 4.100 3.960 0.010 0.000 0.678 82 G HA3 0.134 4.100 3.960 0.010 0.000 0.678 82 G C -0.413 174.553 174.900 0.110 0.000 1.349 82 G CA -0.293 44.906 45.100 0.166 0.000 0.847 82 G HN 1.794 nan 8.290 nan 0.000 0.548 83 S N 2.484 118.251 115.700 0.111 0.000 2.707 83 S HA 0.699 5.175 4.470 0.010 0.000 0.303 83 S C -2.139 172.500 174.600 0.066 0.000 1.132 83 S CA -0.586 57.659 58.200 0.075 0.000 1.046 83 S CB 2.689 65.930 63.200 0.070 0.000 1.004 83 S HN 0.799 nan 8.310 nan 0.000 0.483 84 P HA 0.243 nan 4.420 nan 0.000 0.272 84 P C -2.810 174.517 177.300 0.045 0.000 1.240 84 P CA -1.505 61.618 63.100 0.039 0.000 0.791 84 P CB -0.669 31.046 31.700 0.026 0.000 0.978 85 P HA 0.061 nan 4.420 nan 0.000 0.264 85 P C -0.600 176.716 177.300 0.028 0.000 1.193 85 P CA 0.530 63.650 63.100 0.032 0.000 0.763 85 P CB 0.438 32.149 31.700 0.019 0.000 0.810 86 Q N 1.488 121.308 119.800 0.032 0.000 2.347 86 Q HA 0.293 4.639 4.340 0.010 0.000 0.262 86 Q C -0.175 175.827 176.000 0.004 0.000 0.980 86 Q CA -0.463 55.353 55.803 0.023 0.000 0.867 86 Q CB 1.245 30.021 28.738 0.062 0.000 1.242 86 Q HN 0.369 nan 8.270 nan 0.000 0.453 87 T N 3.840 118.394 114.554 -0.001 0.000 2.832 87 T HA 0.480 4.836 4.350 0.010 0.000 0.296 87 T C -0.184 174.511 174.700 -0.008 0.000 0.968 87 T CA -0.102 62.000 62.100 0.003 0.000 1.107 87 T CB 0.271 69.148 68.868 0.016 0.000 0.916 87 T HN 0.336 nan 8.240 nan 0.000 0.517 88 L N 3.125 124.351 121.223 0.005 0.000 2.424 88 L HA 0.501 4.846 4.340 0.010 0.000 0.258 88 L C -0.419 176.475 176.870 0.040 0.000 0.995 88 L CA -1.266 53.573 54.840 -0.001 0.000 0.821 88 L CB 2.150 44.206 42.059 -0.005 0.000 1.383 88 L HN 0.433 nan 8.230 nan 0.000 0.410 89 N N 2.449 121.167 118.700 0.029 0.000 2.438 89 N HA 0.555 5.301 4.740 0.010 0.000 0.282 89 N C -1.091 174.483 175.510 0.107 0.000 1.037 89 N CA -0.329 52.765 53.050 0.073 0.000 0.942 89 N CB 2.006 40.416 38.487 -0.127 0.000 1.136 89 N HN 0.312 nan 8.380 nan 0.000 0.481 90 I N 2.563 123.219 120.570 0.143 0.000 2.466 90 I HA 0.212 4.388 4.170 0.010 0.000 0.289 90 I C -0.008 176.080 176.117 -0.049 0.000 1.026 90 I CA -0.885 60.453 61.300 0.064 0.000 1.078 90 I CB 1.618 39.655 38.000 0.062 0.000 1.249 90 I HN 0.285 nan 8.210 nan 0.000 0.429 91 L N 7.658 128.669 121.223 -0.353 0.000 2.513 91 L HA 0.110 4.456 4.340 0.010 0.000 0.272 91 L C -0.169 176.495 176.870 -0.343 0.000 1.187 91 L CA 0.452 54.933 54.840 -0.599 0.000 0.895 91 L CB 0.624 41.871 42.059 -1.354 0.000 1.147 91 L HN 0.337 nan 8.230 nan 0.000 0.483 92 V N 5.247 125.025 119.914 -0.227 0.000 2.405 92 V HA 0.209 4.335 4.120 0.010 0.000 0.264 92 V C -0.217 175.753 176.094 -0.206 0.000 1.048 92 V CA -0.251 61.925 62.300 -0.208 0.000 0.966 92 V CB 0.779 32.511 31.823 -0.152 0.000 1.015 92 V HN 0.779 nan 8.190 nan 0.000 0.477 93 D N 3.434 123.704 120.400 -0.216 0.000 2.420 93 D HA 0.210 4.856 4.640 0.010 0.000 0.255 93 D C 1.139 177.373 176.300 -0.111 0.000 1.185 93 D CA -0.216 53.688 54.000 -0.159 0.000 0.904 93 D CB 1.669 42.364 40.800 -0.175 0.000 1.102 93 D HN 0.588 nan 8.370 nan 0.000 0.534 94 T N -0.258 114.250 114.554 -0.077 0.000 3.160 94 T HA 0.123 4.479 4.350 0.010 0.000 0.257 94 T C 1.504 176.306 174.700 0.171 0.000 1.147 94 T CA 0.328 62.440 62.100 0.021 0.000 1.064 94 T CB 0.164 68.980 68.868 -0.087 0.000 0.949 94 T HN 0.283 nan 8.240 nan 0.000 0.526 95 G N 0.835 109.695 108.800 0.099 0.000 3.189 95 G HA2 0.442 4.408 3.960 0.010 0.000 0.225 95 G HA3 0.442 4.408 3.960 0.010 0.000 0.225 95 G C 0.291 175.264 174.900 0.122 0.000 1.159 95 G CA 0.101 45.295 45.100 0.157 0.000 0.763 95 G HN 0.772 nan 8.290 nan 0.000 0.549 96 S N -2.055 113.667 115.700 0.037 0.000 2.705 96 S HA 0.646 5.122 4.470 0.010 0.000 0.280 96 S C -0.098 174.497 174.600 -0.007 0.000 1.174 96 S CA -0.326 57.882 58.200 0.013 0.000 0.823 96 S CB 1.775 65.007 63.200 0.053 0.000 1.162 96 S HN -0.067 nan 8.310 nan 0.000 0.487 97 S N 0.175 115.889 115.700 0.024 0.000 2.900 97 S HA 0.393 4.869 4.470 0.010 0.000 0.253 97 S C -0.601 174.063 174.600 0.106 0.000 1.029 97 S CA -0.451 57.771 58.200 0.036 0.000 1.096 97 S CB -0.376 62.831 63.200 0.012 0.000 1.067 97 S HN 0.670 nan 8.310 nan 0.000 0.610 98 N N 1.144 119.935 118.700 0.151 0.000 2.405 98 N HA 0.474 5.220 4.740 0.010 0.000 0.299 98 N C -1.325 174.301 175.510 0.193 0.000 1.075 98 N CA -0.474 52.703 53.050 0.211 0.000 0.884 98 N CB 1.115 39.805 38.487 0.338 0.000 1.194 98 N HN 0.281 nan 8.380 nan 0.000 0.491 99 F N 1.860 121.820 119.950 0.017 0.000 2.371 99 F HA 0.654 5.187 4.527 0.010 0.000 0.363 99 F C -0.558 175.179 175.800 -0.105 0.000 1.122 99 F CA -0.728 57.233 58.000 -0.065 0.000 1.129 99 F CB 0.317 39.301 39.000 -0.027 0.000 1.173 99 F HN 0.446 nan 8.300 nan 0.000 0.489 100 A N 6.483 129.096 122.820 -0.345 0.000 2.374 100 A HA 0.701 5.027 4.320 0.010 0.000 0.305 100 A C -1.394 175.914 177.584 -0.461 0.000 1.053 100 A CA -0.562 51.132 52.037 -0.571 0.000 0.726 100 A CB 1.501 19.819 19.000 -1.138 0.000 1.229 100 A HN 0.867 nan 8.150 nan 0.000 0.431 101 V N 0.140 119.834 119.914 -0.367 0.000 2.823 101 V HA 0.930 5.056 4.120 0.010 0.000 0.312 101 V C 0.441 176.577 176.094 0.071 0.000 1.072 101 V CA -0.253 61.965 62.300 -0.136 0.000 0.937 101 V CB 1.272 32.930 31.823 -0.276 0.000 1.013 101 V HN 1.575 nan 8.190 nan 0.000 0.430 102 G N 1.860 110.797 108.800 0.228 0.000 2.305 102 G HA2 0.501 4.467 3.960 0.010 0.000 0.243 102 G HA3 0.501 4.467 3.960 0.010 0.000 0.243 102 G C 0.521 175.508 174.900 0.146 0.000 1.288 102 G CA 0.183 45.397 45.100 0.188 0.000 0.901 102 G HN 1.968 nan 8.290 nan 0.000 0.516 103 A N 1.311 124.176 122.820 0.075 0.000 2.624 103 A HA 0.784 5.110 4.320 0.010 0.000 0.287 103 A C 0.651 178.136 177.584 -0.166 0.000 1.087 103 A CA 0.773 52.854 52.037 0.073 0.000 0.964 103 A CB 0.141 19.170 19.000 0.047 0.000 1.231 103 A HN 1.940 nan 8.150 nan 0.000 0.551 104 A N -0.070 122.460 122.820 -0.483 0.000 2.604 104 A HA 0.734 5.060 4.320 0.010 0.000 0.295 104 A C -3.300 173.745 177.584 -0.899 0.000 1.067 104 A CA -1.322 50.267 52.037 -0.745 0.000 0.683 104 A CB 0.419 19.242 19.000 -0.296 0.000 1.281 104 A HN 0.012 nan 8.150 nan 0.000 0.407 105 P HA 0.223 nan 4.420 nan 0.000 0.265 105 P C -0.790 176.402 177.300 -0.179 0.000 1.187 105 P CA 0.709 63.566 63.100 -0.405 0.000 0.766 105 P CB 0.165 31.747 31.700 -0.197 0.000 0.820 106 H N 2.913 121.857 119.070 -0.210 0.000 3.038 106 H HA 0.200 4.762 4.556 0.009 0.000 0.362 106 H C -2.191 173.046 175.328 -0.151 0.000 1.167 106 H CA -1.809 54.124 56.048 -0.191 0.000 1.197 106 H CB 1.985 31.601 29.762 -0.244 0.000 1.840 106 H HN 0.146 nan 8.280 nan 0.000 0.540 107 P HA -0.092 nan 4.420 nan 0.000 0.218 107 P C 0.857 178.293 177.300 0.226 0.000 1.146 107 P CA 1.454 64.441 63.100 -0.188 0.000 0.820 107 P CB -0.027 31.406 31.700 -0.445 0.000 0.778 108 F N -2.202 117.911 119.950 0.272 0.000 2.727 108 F HA 0.193 4.726 4.527 0.011 0.000 0.302 108 F C 0.853 176.639 175.800 -0.023 0.000 1.097 108 F CA -0.631 57.444 58.000 0.124 0.000 1.330 108 F CB 0.252 39.331 39.000 0.132 0.000 1.084 108 F HN -0.208 nan 8.300 nan 0.000 0.578 109 L N 1.199 122.495 121.223 0.122 0.000 2.329 109 L HA 0.259 4.605 4.340 0.010 0.000 0.279 109 L C 1.027 177.938 176.870 0.068 0.000 1.014 109 L CA -0.645 54.166 54.840 -0.047 0.000 0.814 109 L CB 1.211 43.139 42.059 -0.218 0.000 1.257 109 L HN 0.167 nan 8.230 nan 0.000 0.424 110 H N 2.594 121.659 119.070 -0.008 0.000 2.652 110 H HA 0.293 4.856 4.556 0.011 0.000 0.274 110 H C -0.143 175.183 175.328 -0.004 0.000 1.021 110 H CA -0.508 55.544 56.048 0.007 0.000 1.187 110 H CB 0.631 30.386 29.762 -0.012 0.000 1.505 110 H HN 0.684 nan 8.280 nan 0.000 0.530 111 R N -0.210 120.133 120.500 -0.263 0.000 2.690 111 R HA 0.427 4.773 4.340 0.010 0.000 0.269 111 R C -2.085 174.158 176.300 -0.095 0.000 1.037 111 R CA -0.950 55.002 56.100 -0.247 0.000 0.877 111 R CB 1.397 31.507 30.300 -0.317 0.000 1.255 111 R HN 0.099 nan 8.270 nan 0.000 0.467 112 Y N -1.806 118.428 120.300 -0.110 0.000 2.677 112 Y HA 0.460 5.014 4.550 0.008 0.000 0.334 112 Y C -1.716 174.200 175.900 0.026 0.000 1.196 112 Y CA -1.674 56.386 58.100 -0.066 0.000 1.059 112 Y CB 0.521 38.931 38.460 -0.084 0.000 1.315 112 Y HN 0.597 nan 8.280 nan 0.000 0.455 113 Y N 2.917 123.270 120.300 0.089 0.000 2.569 113 Y HA 0.309 4.866 4.550 0.012 0.000 0.332 113 Y C -0.477 175.454 175.900 0.052 0.000 1.120 113 Y CA -0.534 57.570 58.100 0.008 0.000 1.416 113 Y CB 0.773 39.220 38.460 -0.023 0.000 1.210 113 Y HN 0.691 nan 8.280 nan 0.000 0.528 114 Q N 7.349 127.093 119.800 -0.093 0.000 2.506 114 Q HA 0.272 4.618 4.340 0.010 0.000 0.242 114 Q C 0.924 176.653 176.000 -0.451 0.000 1.060 114 Q CA -0.456 55.210 55.803 -0.228 0.000 0.826 114 Q CB 1.027 29.677 28.738 -0.147 0.000 1.169 114 Q HN 0.813 nan 8.270 nan 0.000 0.521 115 R N 1.137 121.155 120.500 -0.804 0.000 2.105 115 R HA -0.203 4.143 4.340 0.010 0.000 0.239 115 R C 2.123 178.123 176.300 -0.500 0.000 1.135 115 R CA 1.531 57.054 56.100 -0.963 0.000 0.967 115 R CB 0.078 29.532 30.300 -1.409 0.000 0.861 115 R HN 0.588 nan 8.270 nan 0.000 0.442 116 Q N 1.082 120.687 119.800 -0.325 0.000 2.437 116 Q HA -0.130 4.216 4.340 0.010 0.000 0.210 116 Q C 1.386 177.338 176.000 -0.080 0.000 0.972 116 Q CA 1.405 57.117 55.803 -0.151 0.000 0.903 116 Q CB -0.003 28.672 28.738 -0.105 0.000 0.967 116 Q HN 0.446 nan 8.270 nan 0.000 0.486 117 L N 0.734 121.903 121.223 -0.090 0.000 2.607 117 L HA 0.264 4.610 4.340 0.010 0.000 0.228 117 L C 0.803 177.680 176.870 0.012 0.000 1.123 117 L CA -0.178 54.642 54.840 -0.033 0.000 0.890 117 L CB 0.431 42.467 42.059 -0.038 0.000 1.103 117 L HN -0.005 nan 8.230 nan 0.000 0.468 118 S N -0.365 115.353 115.700 0.030 0.000 2.438 118 S HA 0.186 4.662 4.470 0.010 0.000 0.316 118 S C 1.222 175.900 174.600 0.131 0.000 1.084 118 S CA -0.455 57.811 58.200 0.110 0.000 1.107 118 S CB 1.326 64.651 63.200 0.208 0.000 0.981 118 S HN 0.312 nan 8.310 nan 0.000 0.466 119 S N 3.030 118.792 115.700 0.102 0.000 2.481 119 S HA -0.090 4.386 4.470 0.010 0.000 0.231 119 S C 1.398 176.060 174.600 0.105 0.000 0.996 119 S CA 1.169 59.423 58.200 0.091 0.000 0.942 119 S CB -0.730 62.508 63.200 0.062 0.000 0.768 119 S HN 0.855 nan 8.310 nan 0.000 0.520 120 T N -2.246 112.385 114.554 0.129 0.000 3.069 120 T HA 0.231 4.586 4.350 0.010 0.000 0.252 120 T C 0.198 174.992 174.700 0.157 0.000 1.053 120 T CA -0.639 61.531 62.100 0.117 0.000 0.964 120 T CB -0.701 68.227 68.868 0.100 0.000 1.005 120 T HN 0.423 nan 8.240 nan 0.000 0.532 121 Y N 3.177 123.530 120.300 0.089 0.000 2.511 121 Y HA 0.399 4.953 4.550 0.006 0.000 0.332 121 Y C 0.095 176.037 175.900 0.071 0.000 1.177 121 Y CA -1.062 57.101 58.100 0.104 0.000 1.422 121 Y CB 0.387 38.892 38.460 0.075 0.000 1.271 121 Y HN 0.056 nan 8.280 nan 0.000 0.550 122 R N 4.767 124.846 120.500 -0.702 0.000 2.476 122 R HA 0.175 4.521 4.340 0.010 0.000 0.305 122 R C -1.560 174.226 176.300 -0.857 0.000 0.965 122 R CA -1.027 54.694 56.100 -0.631 0.000 0.867 122 R CB 1.213 31.369 30.300 -0.239 0.000 1.176 122 R HN 0.645 nan 8.270 nan 0.000 0.447 123 D N 3.331 123.299 120.400 -0.720 0.000 2.317 123 D HA 0.085 4.731 4.640 0.010 0.000 0.252 123 D C 0.659 176.890 176.300 -0.115 0.000 1.174 123 D CA -0.162 53.647 54.000 -0.319 0.000 0.866 123 D CB 1.193 41.944 40.800 -0.080 0.000 1.127 123 D HN 0.481 nan 8.370 nan 0.000 0.467 124 L N 3.587 124.794 121.223 -0.027 0.000 2.591 124 L HA 0.177 4.523 4.340 0.010 0.000 0.228 124 L C 0.903 177.786 176.870 0.023 0.000 1.133 124 L CA -0.082 54.761 54.840 0.004 0.000 0.880 124 L CB -0.184 41.896 42.059 0.035 0.000 1.033 124 L HN 0.474 nan 8.230 nan 0.000 0.450 125 R N 0.732 121.254 120.500 0.036 0.000 3.333 125 R HA -0.190 4.156 4.340 0.010 0.000 0.256 125 R C -0.070 176.255 176.300 0.041 0.000 1.010 125 R CA 0.655 56.778 56.100 0.039 0.000 0.680 125 R CB -1.608 28.706 30.300 0.023 0.000 1.102 125 R HN 0.270 nan 8.270 nan 0.000 0.440 126 K N -0.111 120.322 120.400 0.055 0.000 2.543 126 K HA 0.449 4.775 4.320 0.010 0.000 0.255 126 K C -0.233 176.407 176.600 0.066 0.000 0.934 126 K CA -0.088 56.230 56.287 0.052 0.000 0.810 126 K CB 1.966 34.495 32.500 0.049 0.000 1.315 126 K HN 0.145 nan 8.250 nan 0.000 0.433 127 G N 0.964 109.796 108.800 0.054 0.000 2.502 127 G HA2 0.592 4.558 3.960 0.010 0.000 0.305 127 G HA3 0.592 4.558 3.960 0.010 0.000 0.305 127 G C -1.282 173.655 174.900 0.061 0.000 1.190 127 G CA -0.532 44.605 45.100 0.062 0.000 0.933 127 G HN 0.370 nan 8.290 nan 0.000 0.503 128 V N 0.074 120.025 119.914 0.063 0.000 2.777 128 V HA 0.654 4.780 4.120 0.010 0.000 0.306 128 V C -2.110 173.950 176.094 -0.056 0.000 1.112 128 V CA -0.943 61.361 62.300 0.006 0.000 0.917 128 V CB 1.788 33.630 31.823 0.032 0.000 1.018 128 V HN 0.817 nan 8.190 nan 0.000 0.426 129 Y N 5.954 126.093 120.300 -0.268 0.000 2.331 129 Y HA 0.766 5.322 4.550 0.009 0.000 0.334 129 Y C -1.085 174.540 175.900 -0.458 0.000 0.960 129 Y CA -1.118 56.785 58.100 -0.329 0.000 1.130 129 Y CB 2.114 40.463 38.460 -0.185 0.000 1.164 129 Y HN 0.417 nan 8.280 nan 0.000 0.458 130 V N 9.561 128.840 119.914 -1.058 0.000 2.327 130 V HA 0.378 4.504 4.120 0.010 0.000 0.272 130 V C -2.438 173.165 176.094 -0.819 0.000 1.019 130 V CA -1.502 60.170 62.300 -1.047 0.000 0.814 130 V CB 1.022 31.985 31.823 -1.432 0.000 1.040 130 V HN 0.653 nan 8.190 nan 0.000 0.440 131 P HA 0.517 nan 4.420 nan 0.000 0.286 131 P C -1.518 175.656 177.300 -0.209 0.000 1.261 131 P CA -0.190 62.578 63.100 -0.553 0.000 0.821 131 P CB 1.655 33.033 31.700 -0.536 0.000 1.013 132 Y N -2.609 117.631 120.300 -0.100 0.000 2.818 132 Y HA 0.453 5.008 4.550 0.009 0.000 0.322 132 Y C 1.708 177.615 175.900 0.011 0.000 1.323 132 Y CA -0.939 57.149 58.100 -0.020 0.000 1.090 132 Y CB -0.720 37.769 38.460 0.049 0.000 1.328 132 Y HN 0.158 nan 8.280 nan 0.000 0.482 133 T N 0.101 114.800 114.554 0.241 0.000 2.481 133 T HA -0.284 4.072 4.350 0.010 0.000 0.252 133 T C 0.659 175.396 174.700 0.062 0.000 1.242 133 T CA 2.632 64.812 62.100 0.134 0.000 1.170 133 T CB -0.443 68.518 68.868 0.155 0.000 0.860 133 T HN 0.686 nan 8.240 nan 0.000 0.422 134 Q N 0.832 120.710 119.800 0.130 0.000 2.404 134 Q HA 0.514 4.860 4.340 0.010 0.000 0.368 134 Q C 0.285 176.260 176.000 -0.040 0.000 0.939 134 Q CA -0.414 55.423 55.803 0.056 0.000 1.099 134 Q CB 1.114 29.923 28.738 0.120 0.000 1.284 134 Q HN 0.593 nan 8.270 nan 0.000 0.421 135 G N 1.048 109.605 108.800 -0.405 0.000 2.344 135 G HA2 0.244 4.210 3.960 0.010 0.000 0.282 135 G HA3 0.244 4.210 3.960 0.010 0.000 0.282 135 G C -1.900 172.372 174.900 -1.046 0.000 1.281 135 G CA -0.762 44.019 45.100 -0.532 0.000 0.877 135 G HN 0.152 nan 8.290 nan 0.000 0.494 136 K N -1.359 118.677 120.400 -0.608 0.000 2.685 136 K HA 0.562 4.888 4.320 0.010 0.000 0.290 136 K C -1.628 175.015 176.600 0.071 0.000 1.018 136 K CA -1.055 55.019 56.287 -0.356 0.000 0.860 136 K CB 1.503 33.869 32.500 -0.224 0.000 1.498 136 K HN 1.430 nan 8.250 nan 0.000 0.390 137 W N 0.826 122.076 121.300 -0.085 0.000 3.032 137 W HA 0.643 5.306 4.660 0.006 0.000 0.335 137 W C -1.544 174.928 176.519 -0.078 0.000 1.154 137 W CA -0.589 56.615 57.345 -0.236 0.000 1.204 137 W CB 1.373 30.379 29.460 -0.757 0.000 1.416 137 W HN 0.716 nan 8.180 nan 0.000 0.521 138 E N 1.079 121.428 120.200 0.248 0.000 2.340 138 E HA 0.725 5.080 4.350 0.010 0.000 0.273 138 E C -0.361 176.412 176.600 0.287 0.000 0.891 138 E CA -0.796 55.708 56.400 0.173 0.000 0.757 138 E CB 2.862 32.646 29.700 0.141 0.000 1.231 138 E HN 0.738 nan 8.360 nan 0.000 0.439 139 G N 1.045 109.996 108.800 0.251 0.000 2.554 139 G HA2 0.383 4.349 3.960 0.010 0.000 0.306 139 G HA3 0.383 4.349 3.960 0.010 0.000 0.306 139 G C -1.500 173.506 174.900 0.177 0.000 1.320 139 G CA -0.708 44.536 45.100 0.240 0.000 0.800 139 G HN 0.385 nan 8.290 nan 0.000 0.481 140 E N -0.040 120.257 120.200 0.162 0.000 2.187 140 E HA 0.492 4.848 4.350 0.010 0.000 0.268 140 E C -0.519 176.186 176.600 0.175 0.000 0.896 140 E CA -0.534 55.952 56.400 0.142 0.000 0.766 140 E CB 2.545 32.313 29.700 0.114 0.000 1.142 140 E HN 0.289 nan 8.360 nan 0.000 0.408 141 L N 2.050 123.370 121.223 0.162 0.000 2.395 141 L HA 0.676 5.022 4.340 0.010 0.000 0.269 141 L C 0.702 177.676 176.870 0.173 0.000 1.133 141 L CA -0.131 54.810 54.840 0.167 0.000 0.812 141 L CB 0.945 43.085 42.059 0.134 0.000 1.125 141 L HN 0.706 nan 8.230 nan 0.000 0.452 142 G N 0.271 109.183 108.800 0.187 0.000 2.548 142 G HA2 0.575 4.541 3.960 0.010 0.000 0.301 142 G HA3 0.575 4.541 3.960 0.010 0.000 0.301 142 G C -1.281 173.707 174.900 0.147 0.000 1.349 142 G CA -0.081 45.108 45.100 0.148 0.000 0.792 142 G HN 0.601 nan 8.290 nan 0.000 0.481 143 T N -2.069 112.536 114.554 0.086 0.000 2.906 143 T HA 0.791 5.147 4.350 0.010 0.000 0.295 143 T C -1.467 173.331 174.700 0.163 0.000 1.075 143 T CA -0.597 61.576 62.100 0.121 0.000 1.005 143 T CB 2.960 71.865 68.868 0.063 0.000 1.136 143 T HN 0.693 nan 8.240 nan 0.000 0.498 144 D N -0.263 120.245 120.400 0.180 0.000 2.725 144 D HA 0.313 4.959 4.640 0.010 0.000 0.292 144 D C -1.092 175.295 176.300 0.146 0.000 1.288 144 D CA -0.635 53.481 54.000 0.193 0.000 0.784 144 D CB 1.736 42.711 40.800 0.292 0.000 1.308 144 D HN 0.685 nan 8.370 nan 0.000 0.429 145 L N 1.128 122.426 121.223 0.124 0.000 2.331 145 L HA 0.498 4.844 4.340 0.010 0.000 0.278 145 L C -0.184 176.747 176.870 0.101 0.000 1.106 145 L CA -0.573 54.325 54.840 0.095 0.000 0.824 145 L CB 1.169 43.272 42.059 0.072 0.000 1.142 145 L HN 0.080 nan 8.230 nan 0.000 0.443 146 V N 2.245 122.228 119.914 0.114 0.000 2.656 146 V HA 0.585 4.711 4.120 0.010 0.000 0.307 146 V C -0.250 175.901 176.094 0.094 0.000 1.051 146 V CA -0.420 61.951 62.300 0.118 0.000 0.893 146 V CB 2.107 34.051 31.823 0.201 0.000 0.999 146 V HN 0.856 nan 8.190 nan 0.000 0.426 147 S N 3.560 119.284 115.700 0.039 0.000 2.627 147 S HA 0.751 5.227 4.470 0.010 0.000 0.283 147 S C -0.895 173.693 174.600 -0.021 0.000 1.127 147 S CA -0.609 57.605 58.200 0.023 0.000 0.863 147 S CB 2.086 65.291 63.200 0.008 0.000 1.121 147 S HN 0.552 nan 8.310 nan 0.000 0.479 148 I N 2.344 122.905 120.570 -0.016 0.000 2.466 148 I HA 0.281 4.457 4.170 0.010 0.000 0.279 148 I C -2.097 173.989 176.117 -0.052 0.000 1.033 148 I CA -2.177 59.101 61.300 -0.036 0.000 1.123 148 I CB 2.030 40.019 38.000 -0.018 0.000 1.237 148 I HN 0.384 nan 8.210 nan 0.000 0.460 149 P HA -0.190 nan 4.420 nan 0.000 0.216 149 P C 0.380 177.447 177.300 -0.387 0.000 1.157 149 P CA 1.573 64.511 63.100 -0.271 0.000 0.880 149 P CB 0.055 31.544 31.700 -0.352 0.000 0.791 150 H N -0.978 118.110 119.070 0.030 0.000 2.423 150 H HA 0.552 5.115 4.556 0.010 0.000 0.227 150 H C 0.934 176.287 175.328 0.042 0.000 1.596 150 H CA 0.054 56.124 56.048 0.037 0.000 1.207 150 H CB -0.140 29.642 29.762 0.033 0.000 1.595 150 H HN 0.125 nan 8.280 nan 0.000 0.534 151 G N 1.098 109.949 108.800 0.086 0.000 2.871 151 G HA2 0.263 4.229 3.960 0.010 0.000 0.282 151 G HA3 0.263 4.229 3.960 0.010 0.000 0.282 151 G C -2.820 172.130 174.900 0.085 0.000 1.212 151 G CA -1.081 44.072 45.100 0.088 0.000 0.812 151 G HN -0.016 nan 8.290 nan 0.000 0.547 152 P HA 0.160 nan 4.420 nan 0.000 0.271 152 P C -0.789 176.539 177.300 0.047 0.000 1.218 152 P CA -0.281 62.864 63.100 0.076 0.000 0.780 152 P CB 0.816 32.550 31.700 0.056 0.000 0.901 153 N N 1.700 120.427 118.700 0.046 0.000 3.245 153 N HA 0.186 4.932 4.740 0.010 0.000 0.296 153 N C 0.008 175.530 175.510 0.020 0.000 1.254 153 N CA 0.081 53.148 53.050 0.027 0.000 1.190 153 N CB -0.095 38.409 38.487 0.028 0.000 1.460 153 N HN 0.288 nan 8.380 nan 0.000 0.538 154 V N -2.228 117.693 119.914 0.012 0.000 3.130 154 V HA 0.691 4.817 4.120 0.010 0.000 0.310 154 V C -0.085 176.008 176.094 -0.001 0.000 1.158 154 V CA -0.672 61.627 62.300 -0.002 0.000 1.029 154 V CB 2.222 34.031 31.823 -0.023 0.000 1.057 154 V HN 0.033 nan 8.190 nan 0.000 0.436 155 T N 2.128 116.677 114.554 -0.007 0.000 2.861 155 T HA 0.779 5.135 4.350 0.010 0.000 0.287 155 T C -0.507 174.185 174.700 -0.014 0.000 1.003 155 T CA -0.306 61.797 62.100 0.006 0.000 0.977 155 T CB 1.496 70.372 68.868 0.013 0.000 0.996 155 T HN 1.556 nan 8.240 nan 0.000 0.448 156 V N 1.112 121.024 119.914 -0.003 0.000 3.040 156 V HA 0.745 4.871 4.120 0.010 0.000 0.312 156 V C -0.469 175.630 176.094 0.008 0.000 1.115 156 V CA -1.561 60.714 62.300 -0.042 0.000 0.998 156 V CB 2.012 33.745 31.823 -0.150 0.000 1.042 156 V HN 0.832 nan 8.190 nan 0.000 0.433 157 R N 1.710 122.205 120.500 -0.008 0.000 2.221 157 R HA 0.791 5.137 4.340 0.010 0.000 0.327 157 R C -0.320 176.002 176.300 0.036 0.000 1.033 157 R CA 0.335 56.454 56.100 0.031 0.000 0.887 157 R CB 0.879 31.189 30.300 0.018 0.000 1.057 157 R HN 1.267 nan 8.270 nan 0.000 0.455 158 A N 4.073 126.961 122.820 0.114 0.000 2.469 158 A HA 0.443 4.769 4.320 0.010 0.000 0.299 158 A C -1.063 176.650 177.584 0.215 0.000 1.098 158 A CA -1.078 51.056 52.037 0.162 0.000 0.737 158 A CB 1.326 20.506 19.000 0.302 0.000 1.312 158 A HN 0.775 nan 8.150 nan 0.000 0.414 159 N N 0.377 119.204 118.700 0.213 0.000 2.518 159 N HA 0.393 5.139 4.740 0.010 0.000 0.266 159 N C -0.878 174.803 175.510 0.286 0.000 1.196 159 N CA 0.611 53.788 53.050 0.211 0.000 0.947 159 N CB 0.660 39.253 38.487 0.178 0.000 1.098 159 N HN 0.518 nan 8.380 nan 0.000 0.450 160 I N 0.769 121.458 120.570 0.198 0.000 2.534 160 I HA 0.312 4.488 4.170 0.010 0.000 0.288 160 I C -0.403 175.764 176.117 0.083 0.000 1.077 160 I CA -0.997 60.337 61.300 0.057 0.000 1.051 160 I CB 1.955 39.942 38.000 -0.022 0.000 1.234 160 I HN 0.367 nan 8.210 nan 0.000 0.425 161 A N 4.994 127.818 122.820 0.007 0.000 2.252 161 A HA 0.765 5.091 4.320 0.010 0.000 0.309 161 A C 0.228 177.832 177.584 0.032 0.000 1.285 161 A CA -0.442 51.658 52.037 0.105 0.000 0.900 161 A CB 0.588 19.722 19.000 0.224 0.000 1.157 161 A HN 0.805 nan 8.150 nan 0.000 0.536 162 A N 4.101 127.001 122.820 0.133 0.000 2.437 162 A HA 0.518 4.844 4.320 0.010 0.000 0.303 162 A C 0.135 177.784 177.584 0.109 0.000 1.324 162 A CA -0.307 51.808 52.037 0.130 0.000 0.983 162 A CB -0.533 18.535 19.000 0.115 0.000 1.142 162 A HN 0.771 nan 8.150 nan 0.000 0.541 163 I N 3.478 124.095 120.570 0.077 0.000 2.505 163 I HA 0.018 4.194 4.170 0.010 0.000 0.287 163 I C 1.568 177.753 176.117 0.114 0.000 1.104 163 I CA 0.403 61.773 61.300 0.116 0.000 1.387 163 I CB 0.847 38.883 38.000 0.061 0.000 1.404 163 I HN 0.828 nan 8.210 nan 0.000 0.528 164 T N 1.247 115.868 114.554 0.112 0.000 2.990 164 T HA 0.286 4.642 4.350 0.010 0.000 0.250 164 T C 0.476 175.221 174.700 0.076 0.000 1.041 164 T CA -0.057 62.078 62.100 0.060 0.000 1.010 164 T CB 0.291 69.182 68.868 0.039 0.000 1.003 164 T HN 0.581 nan 8.240 nan 0.000 0.499 165 E N 0.757 121.028 120.200 0.119 0.000 2.352 165 E HA 0.571 4.927 4.350 0.010 0.000 0.280 165 E C -1.500 175.193 176.600 0.154 0.000 0.930 165 E CA -0.793 55.680 56.400 0.123 0.000 0.765 165 E CB 2.438 32.182 29.700 0.074 0.000 1.219 165 E HN 0.378 nan 8.360 nan 0.000 0.434 166 S N 1.199 117.006 115.700 0.177 0.000 2.565 166 S HA 0.615 5.091 4.470 0.010 0.000 0.269 166 S C -1.704 173.005 174.600 0.182 0.000 1.153 166 S CA -1.004 57.292 58.200 0.160 0.000 0.835 166 S CB 2.255 65.513 63.200 0.097 0.000 1.122 166 S HN 0.433 nan 8.310 nan 0.000 0.462 167 D N 0.445 120.941 120.400 0.161 0.000 2.686 167 D HA 0.396 5.042 4.640 0.010 0.000 0.249 167 D C -0.935 175.472 176.300 0.179 0.000 1.260 167 D CA -0.363 53.722 54.000 0.141 0.000 0.910 167 D CB 0.936 41.774 40.800 0.063 0.000 1.323 167 D HN 0.723 nan 8.370 nan 0.000 0.561 168 K N 2.289 122.821 120.400 0.220 0.000 3.077 168 K HA -0.249 4.077 4.320 0.010 0.000 0.264 168 K C -0.059 176.760 176.600 0.364 0.000 1.008 168 K CA 0.470 56.907 56.287 0.251 0.000 0.740 168 K CB -1.283 31.327 32.500 0.184 0.000 1.273 168 K HN 0.431 nan 8.250 nan 0.000 0.477 169 F N 0.037 120.071 119.950 0.139 0.000 2.485 169 F HA 0.286 4.821 4.527 0.012 0.000 0.274 169 F C 0.628 176.383 175.800 -0.075 0.000 0.963 169 F CA -0.062 57.972 58.000 0.057 0.000 1.169 169 F CB 0.322 39.217 39.000 -0.176 0.000 1.145 169 F HN -0.040 nan 8.300 nan 0.000 0.682 170 F N 2.322 122.349 119.950 0.127 0.000 2.518 170 F HA 0.242 4.774 4.527 0.008 0.000 0.359 170 F C 0.051 175.794 175.800 -0.096 0.000 1.118 170 F CA 0.040 57.904 58.000 -0.226 0.000 1.287 170 F CB 0.211 39.031 39.000 -0.300 0.000 1.132 170 F HN -0.215 nan 8.300 nan 0.000 0.587 171 I N 2.648 123.057 120.570 -0.269 0.000 2.362 171 I HA 0.131 4.307 4.170 0.010 0.000 0.289 171 I C -0.022 175.841 176.117 -0.423 0.000 0.994 171 I CA -0.638 60.517 61.300 -0.241 0.000 1.158 171 I CB 1.392 39.217 38.000 -0.292 0.000 1.315 171 I HN 0.601 nan 8.210 nan 0.000 0.451 172 N N 4.789 123.033 118.700 -0.761 0.000 2.411 172 N HA 0.045 4.791 4.740 0.010 0.000 0.265 172 N C 1.066 176.276 175.510 -0.500 0.000 1.266 172 N CA 1.028 53.447 53.050 -1.052 0.000 0.889 172 N CB 0.420 38.035 38.487 -1.454 0.000 1.069 172 N HN 0.999 nan 8.380 nan 0.000 0.476 173 G N 1.762 110.344 108.800 -0.363 0.000 2.179 173 G HA2 -0.341 3.625 3.960 0.010 0.000 0.260 173 G HA3 -0.341 3.625 3.960 0.010 0.000 0.260 173 G C 0.874 175.649 174.900 -0.209 0.000 0.977 173 G CA 0.561 45.522 45.100 -0.232 0.000 0.641 173 G HN 0.766 nan 8.290 nan 0.000 0.533 174 S N -0.074 115.432 115.700 -0.324 0.000 2.453 174 S HA 0.041 4.517 4.470 0.010 0.000 0.231 174 S C 1.411 175.839 174.600 -0.286 0.000 1.005 174 S CA 1.336 59.339 58.200 -0.328 0.000 0.949 174 S CB -0.180 62.569 63.200 -0.752 0.000 0.774 174 S HN 1.521 nan 8.310 nan 0.000 0.510 175 N N 0.399 118.903 118.700 -0.326 0.000 2.909 175 N HA -0.117 4.629 4.740 0.010 0.000 0.242 175 N C -0.394 174.835 175.510 -0.469 0.000 0.975 175 N CA 1.504 54.377 53.050 -0.296 0.000 0.921 175 N CB -1.806 36.565 38.487 -0.192 0.000 1.112 175 N HN 0.888 nan 8.380 nan 0.000 0.581 176 W N -0.538 120.509 121.300 -0.422 0.000 2.639 176 W HA 0.680 5.345 4.660 0.008 0.000 0.347 176 W C 0.235 176.670 176.519 -0.140 0.000 1.067 176 W CA -0.627 56.497 57.345 -0.369 0.000 1.218 176 W CB 0.512 29.797 29.460 -0.291 0.000 1.393 176 W HN -0.041 nan 8.180 nan 0.000 0.557 177 E N 1.055 121.414 120.200 0.265 0.000 2.562 177 E HA 0.360 4.716 4.350 0.010 0.000 0.214 177 E C 0.523 177.370 176.600 0.412 0.000 0.979 177 E CA -0.019 56.492 56.400 0.184 0.000 1.002 177 E CB 1.394 31.078 29.700 -0.027 0.000 1.048 177 E HN 0.648 nan 8.360 nan 0.000 0.488 178 G N 0.770 109.865 108.800 0.491 0.000 2.550 178 G HA2 0.545 4.511 3.960 0.010 0.000 0.293 178 G HA3 0.545 4.511 3.960 0.010 0.000 0.293 178 G C -1.624 173.317 174.900 0.068 0.000 1.402 178 G CA -0.853 44.429 45.100 0.303 0.000 0.784 178 G HN 0.121 nan 8.290 nan 0.000 0.482 179 I N -2.149 118.396 120.570 -0.041 0.000 2.647 179 I HA 0.839 5.015 4.170 0.010 0.000 0.295 179 I C -1.540 174.569 176.117 -0.012 0.000 1.078 179 I CA -1.327 59.865 61.300 -0.180 0.000 1.048 179 I CB 2.398 40.249 38.000 -0.247 0.000 1.239 179 I HN 0.474 nan 8.210 nan 0.000 0.421 180 L N 5.371 126.540 121.223 -0.090 0.000 2.301 180 L HA 0.677 5.023 4.340 0.010 0.000 0.278 180 L C 0.259 177.055 176.870 -0.123 0.000 1.022 180 L CA 0.072 54.856 54.840 -0.094 0.000 0.854 180 L CB 0.894 42.780 42.059 -0.288 0.000 1.226 180 L HN 0.833 nan 8.230 nan 0.000 0.429 181 G N 5.132 113.913 108.800 -0.032 0.000 2.372 181 G HA2 0.357 4.323 3.960 0.010 0.000 0.286 181 G HA3 0.357 4.323 3.960 0.010 0.000 0.286 181 G C 0.451 175.319 174.900 -0.053 0.000 1.153 181 G CA -0.359 44.723 45.100 -0.030 0.000 0.985 181 G HN 0.736 nan 8.290 nan 0.000 0.429 182 L N 1.993 123.147 121.223 -0.115 0.000 2.607 182 L HA 0.258 4.604 4.340 0.010 0.000 0.228 182 L C 1.880 178.719 176.870 -0.051 0.000 1.123 182 L CA -0.134 54.605 54.840 -0.169 0.000 0.890 182 L CB -0.048 41.723 42.059 -0.480 0.000 1.103 182 L HN 0.588 nan 8.230 nan 0.000 0.468 183 A N -0.898 121.873 122.820 -0.082 0.000 2.275 183 A HA 0.407 4.733 4.320 0.010 0.000 0.282 183 A C -0.646 176.725 177.584 -0.356 0.000 1.275 183 A CA -0.184 51.646 52.037 -0.344 0.000 0.842 183 A CB 0.019 18.871 19.000 -0.246 0.000 1.280 183 A HN 0.090 nan 8.150 nan 0.000 0.508 184 Y N -1.576 118.609 120.300 -0.191 0.000 2.300 184 Y HA 0.405 4.960 4.550 0.009 0.000 0.328 184 Y C 1.684 177.566 175.900 -0.029 0.000 1.270 184 Y CA 0.260 58.318 58.100 -0.070 0.000 1.352 184 Y CB 0.758 39.182 38.460 -0.060 0.000 1.286 184 Y HN 0.668 nan 8.280 nan 0.000 0.536 185 A N 0.703 123.638 122.820 0.190 0.000 1.986 185 A HA -0.265 4.060 4.320 0.010 0.000 0.220 185 A C 2.016 179.655 177.584 0.092 0.000 1.171 185 A CA 2.011 54.118 52.037 0.117 0.000 0.640 185 A CB -0.812 18.252 19.000 0.107 0.000 0.811 185 A HN 0.968 nan 8.150 nan 0.000 0.451 186 E N 0.055 120.320 120.200 0.108 0.000 2.171 186 E HA -0.205 4.151 4.350 0.010 0.000 0.197 186 E C 1.477 178.121 176.600 0.074 0.000 0.997 186 E CA 1.593 58.046 56.400 0.088 0.000 0.810 186 E CB -0.262 29.507 29.700 0.114 0.000 0.738 186 E HN 0.857 nan 8.360 nan 0.000 0.467 187 I N -2.621 117.965 120.570 0.027 0.000 3.914 187 I HA 0.406 4.582 4.170 0.010 0.000 0.333 187 I C 0.425 176.534 176.117 -0.014 0.000 1.449 187 I CA -0.620 60.653 61.300 -0.046 0.000 1.135 187 I CB 0.471 38.294 38.000 -0.296 0.000 1.073 187 I HN -0.103 nan 8.210 nan 0.000 0.401 188 A N 1.838 124.676 122.820 0.030 0.000 2.371 188 A HA 0.634 4.960 4.320 0.010 0.000 0.257 188 A C 0.057 177.674 177.584 0.054 0.000 1.089 188 A CA -0.325 51.748 52.037 0.061 0.000 0.794 188 A CB 0.450 19.498 19.000 0.080 0.000 1.029 188 A HN 0.351 nan 8.150 nan 0.000 0.488 189 R N 1.396 121.936 120.500 0.068 0.000 2.664 189 R HA 0.402 4.748 4.340 0.010 0.000 0.286 189 R C -2.299 174.032 176.300 0.053 0.000 0.967 189 R CA -2.322 53.791 56.100 0.023 0.000 0.933 189 R CB 0.796 31.061 30.300 -0.059 0.000 1.146 189 R HN 0.408 nan 8.270 nan 0.000 0.468 190 P HA -0.074 nan 4.420 nan 0.000 0.221 190 P C -0.635 176.676 177.300 0.018 0.000 1.150 190 P CA 1.064 64.169 63.100 0.009 0.000 0.800 190 P CB 0.375 32.087 31.700 0.019 0.000 0.787 191 D N -3.601 116.819 120.400 0.033 0.000 2.692 191 D HA 0.095 4.741 4.640 0.010 0.000 0.303 191 D C -0.337 175.989 176.300 0.044 0.000 1.278 191 D CA -0.708 53.312 54.000 0.034 0.000 0.852 191 D CB -0.295 40.523 40.800 0.029 0.000 1.375 191 D HN -0.269 nan 8.370 nan 0.000 0.453 192 D N -0.800 119.625 120.400 0.041 0.000 2.378 192 D HA -0.095 4.551 4.640 0.010 0.000 0.227 192 D C 1.283 177.611 176.300 0.047 0.000 1.012 192 D CA 0.863 54.891 54.000 0.048 0.000 0.905 192 D CB -0.389 40.437 40.800 0.043 0.000 0.895 192 D HN 0.292 nan 8.370 nan 0.000 0.532 193 S N -0.638 115.088 115.700 0.043 0.000 2.496 193 S HA -0.006 4.470 4.470 0.010 0.000 0.224 193 S C 0.851 175.481 174.600 0.050 0.000 0.996 193 S CA -0.542 57.682 58.200 0.040 0.000 0.927 193 S CB -0.436 62.784 63.200 0.033 0.000 0.774 193 S HN 0.221 nan 8.310 nan 0.000 0.524 194 L N 3.339 124.599 121.223 0.062 0.000 2.334 194 L HA 0.368 4.714 4.340 0.010 0.000 0.286 194 L C 0.189 177.110 176.870 0.085 0.000 1.108 194 L CA -0.214 54.672 54.840 0.078 0.000 0.875 194 L CB 0.050 42.166 42.059 0.096 0.000 1.246 194 L HN 0.273 nan 8.230 nan 0.000 0.439 195 E N 6.221 126.464 120.200 0.072 0.000 2.493 195 E HA 0.046 4.402 4.350 0.010 0.000 0.255 195 E C -2.127 174.526 176.600 0.088 0.000 0.999 195 E CA -1.299 55.141 56.400 0.067 0.000 0.934 195 E CB 0.558 30.281 29.700 0.039 0.000 0.940 195 E HN 0.424 nan 8.360 nan 0.000 0.473 196 P HA -0.038 nan 4.420 nan 0.000 0.272 196 P C -0.031 177.336 177.300 0.111 0.000 1.230 196 P CA -0.184 62.989 63.100 0.122 0.000 0.788 196 P CB 0.374 32.135 31.700 0.101 0.000 0.949 197 F N 1.679 121.632 119.950 0.005 0.000 2.091 197 F HA -0.238 4.294 4.527 0.008 0.000 0.299 197 F C 1.947 177.701 175.800 -0.075 0.000 1.103 197 F CA 1.582 59.533 58.000 -0.082 0.000 1.228 197 F CB -0.712 38.140 39.000 -0.247 0.000 0.984 197 F HN 0.214 nan 8.300 nan 0.000 0.477 198 F N 1.244 121.097 119.950 -0.161 0.000 2.234 198 F HA -0.152 4.380 4.527 0.010 0.000 0.299 198 F C 1.978 177.639 175.800 -0.231 0.000 1.087 198 F CA 1.897 59.747 58.000 -0.249 0.000 1.340 198 F CB -0.568 38.379 39.000 -0.087 0.000 1.031 198 F HN -0.017 nan 8.300 nan 0.000 0.500 199 D N -0.745 119.643 120.400 -0.020 0.000 2.117 199 D HA -0.157 4.489 4.640 0.010 0.000 0.197 199 D C 2.452 178.648 176.300 -0.173 0.000 0.987 199 D CA 1.638 55.619 54.000 -0.032 0.000 0.829 199 D CB -0.493 40.329 40.800 0.035 0.000 0.961 199 D HN 0.141 nan 8.370 nan 0.000 0.460 200 S N 0.241 115.795 115.700 -0.243 0.000 2.368 200 S HA -0.129 4.347 4.470 0.010 0.000 0.225 200 S C 1.832 176.191 174.600 -0.402 0.000 1.030 200 S CA 0.456 58.490 58.200 -0.277 0.000 0.999 200 S CB -0.356 62.687 63.200 -0.261 0.000 0.844 200 S HN 0.191 nan 8.310 nan 0.000 0.459 201 L N 1.893 122.713 121.223 -0.672 0.000 2.012 201 L HA -0.072 4.274 4.340 0.010 0.000 0.210 201 L C 2.187 178.765 176.870 -0.487 0.000 1.073 201 L CA 1.682 56.107 54.840 -0.692 0.000 0.748 201 L CB -0.665 40.775 42.059 -1.031 0.000 0.891 201 L HN 0.134 nan 8.230 nan 0.000 0.431 202 V N -0.199 119.424 119.914 -0.485 0.000 2.427 202 V HA -0.277 3.849 4.120 0.010 0.000 0.248 202 V C 2.633 178.610 176.094 -0.196 0.000 1.051 202 V CA 2.067 64.187 62.300 -0.300 0.000 1.048 202 V CB -0.678 31.028 31.823 -0.196 0.000 0.666 202 V HN 0.541 nan 8.190 nan 0.000 0.456 203 K N -0.215 120.077 120.400 -0.179 0.000 2.097 203 K HA -0.175 4.151 4.320 0.010 0.000 0.205 203 K C 2.056 178.564 176.600 -0.153 0.000 1.050 203 K CA 1.440 57.649 56.287 -0.130 0.000 0.938 203 K CB -0.017 32.423 32.500 -0.100 0.000 0.718 203 K HN 0.511 nan 8.250 nan 0.000 0.442 204 Q N -0.002 119.686 119.800 -0.187 0.000 2.424 204 Q HA 0.008 4.354 4.340 0.010 0.000 0.204 204 Q C 0.445 176.315 176.000 -0.216 0.000 0.933 204 Q CA 0.784 56.480 55.803 -0.178 0.000 0.929 204 Q CB 0.953 29.595 28.738 -0.161 0.000 1.037 204 Q HN 0.396 nan 8.270 nan 0.000 0.511 205 T N -4.237 110.166 114.554 -0.251 0.000 2.693 205 T HA 0.266 4.621 4.350 0.010 0.000 0.278 205 T C -0.049 174.444 174.700 -0.345 0.000 0.994 205 T CA -0.738 61.191 62.100 -0.285 0.000 1.033 205 T CB 0.775 69.537 68.868 -0.176 0.000 1.342 205 T HN 0.056 nan 8.240 nan 0.000 0.538 206 H N -1.078 117.965 119.070 -0.045 0.000 2.520 206 H HA 0.499 5.062 4.556 0.011 0.000 0.284 206 H C 0.160 175.478 175.328 -0.015 0.000 1.037 206 H CA -0.325 55.710 56.048 -0.023 0.000 1.168 206 H CB 0.185 29.944 29.762 -0.005 0.000 1.497 206 H HN 0.233 nan 8.280 nan 0.000 0.547 207 V N 3.270 123.196 119.914 0.021 0.000 2.540 207 V HA 0.019 4.145 4.120 0.010 0.000 0.297 207 V C -1.775 174.332 176.094 0.022 0.000 1.024 207 V CA -1.381 60.925 62.300 0.011 0.000 1.105 207 V CB 0.609 32.378 31.823 -0.091 0.000 0.938 207 V HN 0.192 nan 8.190 nan 0.000 0.482 208 P HA 0.042 nan 4.420 nan 0.000 0.267 208 P C -0.062 177.334 177.300 0.160 0.000 1.200 208 P CA -0.187 62.977 63.100 0.107 0.000 0.772 208 P CB 0.296 32.066 31.700 0.116 0.000 0.855 209 N N 2.890 121.697 118.700 0.178 0.000 3.103 209 N HA 0.200 4.946 4.740 0.010 0.000 0.305 209 N C -0.966 174.730 175.510 0.310 0.000 1.232 209 N CA 0.300 53.538 53.050 0.313 0.000 1.190 209 N CB -1.172 37.450 38.487 0.225 0.000 1.461 209 N HN 0.327 nan 8.380 nan 0.000 0.538 210 L N 1.632 123.078 121.223 0.372 0.000 2.672 210 L HA 0.561 4.907 4.340 0.010 0.000 0.256 210 L C -1.845 175.135 176.870 0.182 0.000 0.946 210 L CA -0.900 54.013 54.840 0.123 0.000 0.889 210 L CB 0.997 43.075 42.059 0.032 0.000 1.441 210 L HN 0.140 nan 8.230 nan 0.000 0.418 211 F N 1.241 121.110 119.950 -0.135 0.000 2.626 211 F HA 0.920 5.454 4.527 0.011 0.000 0.311 211 F C -1.003 174.712 175.800 -0.141 0.000 1.088 211 F CA -0.479 57.431 58.000 -0.151 0.000 0.949 211 F CB 1.744 40.581 39.000 -0.271 0.000 1.322 211 F HN 0.473 nan 8.300 nan 0.000 0.461 212 S N 1.608 117.316 115.700 0.014 0.000 2.549 212 S HA 0.866 5.342 4.470 0.010 0.000 0.280 212 S C -1.616 173.034 174.600 0.084 0.000 1.109 212 S CA -0.843 57.269 58.200 -0.146 0.000 0.905 212 S CB 1.900 64.841 63.200 -0.431 0.000 1.081 212 S HN 0.871 nan 8.310 nan 0.000 0.477 213 L N 1.747 123.002 121.223 0.054 0.000 2.385 213 L HA 0.582 4.928 4.340 0.010 0.000 0.273 213 L C -0.507 176.479 176.870 0.193 0.000 0.990 213 L CA -0.425 54.498 54.840 0.139 0.000 0.821 213 L CB 2.135 44.270 42.059 0.127 0.000 1.279 213 L HN 0.784 nan 8.230 nan 0.000 0.412 214 Q N 4.786 124.692 119.800 0.177 0.000 2.401 214 Q HA 0.481 4.827 4.340 0.010 0.000 0.260 214 Q C -1.691 174.256 176.000 -0.087 0.000 1.034 214 Q CA -0.540 55.337 55.803 0.123 0.000 0.737 214 Q CB 1.298 30.078 28.738 0.069 0.000 1.227 214 Q HN 0.625 nan 8.270 nan 0.000 0.488 215 L N 3.155 124.261 121.223 -0.195 0.000 2.275 215 L HA 0.485 4.831 4.340 0.010 0.000 0.288 215 L C -0.583 176.082 176.870 -0.343 0.000 1.046 215 L CA -0.832 53.679 54.840 -0.547 0.000 0.805 215 L CB 1.319 42.922 42.059 -0.760 0.000 1.193 215 L HN 0.649 nan 8.230 nan 0.000 0.426 216 c N 3.137 121.572 118.600 -0.276 0.000 2.264 216 c HA 0.509 5.085 4.570 0.010 0.000 0.322 216 c C 1.031 175.146 174.090 0.042 0.000 1.210 216 c CA -0.945 55.340 56.329 -0.073 0.000 1.539 216 c CB 0.211 42.694 42.510 -0.045 0.000 2.167 216 c HN 0.931 nan 8.230 nan 0.000 0.463 217 G N 1.787 110.603 108.800 0.027 0.000 2.432 217 G HA2 0.454 4.420 3.960 0.010 0.000 0.257 217 G HA3 0.454 4.420 3.960 0.010 0.000 0.257 217 G C 0.803 175.637 174.900 -0.111 0.000 1.238 217 G CA 0.255 45.371 45.100 0.028 0.000 0.838 217 G HN 0.961 nan 8.290 nan 0.000 0.547 218 A N 0.846 123.520 122.820 -0.244 0.000 2.016 218 A HA 0.410 4.736 4.320 0.010 0.000 0.217 218 A C 2.162 179.349 177.584 -0.662 0.000 1.162 218 A CA 1.645 53.344 52.037 -0.564 0.000 0.662 218 A CB -0.470 17.973 19.000 -0.929 0.000 0.812 218 A HN 2.313 nan 8.150 nan 0.000 0.450 219 G N -2.411 106.174 108.800 -0.359 0.000 2.175 219 G HA2 -0.198 3.768 3.960 0.010 0.000 0.244 219 G HA3 -0.198 3.768 3.960 0.010 0.000 0.244 219 G C 0.114 175.091 174.900 0.129 0.000 0.982 219 G CA 0.440 45.491 45.100 -0.081 0.000 0.641 219 G HN 1.472 nan 8.290 nan 0.000 0.527 220 F N -2.277 117.720 119.950 0.079 0.000 2.741 220 F HA 0.764 5.297 4.527 0.010 0.000 0.313 220 F C -2.930 172.880 175.800 0.016 0.000 1.153 220 F CA -2.860 55.169 58.000 0.049 0.000 0.931 220 F CB 0.170 39.194 39.000 0.041 0.000 1.335 220 F HN -0.036 nan 8.300 nan 0.000 0.460 221 P HA 0.402 nan 4.420 nan 0.000 0.271 221 P C -1.138 176.252 177.300 0.150 0.000 1.216 221 P CA -0.099 63.056 63.100 0.092 0.000 0.776 221 P CB 0.822 32.557 31.700 0.059 0.000 0.881 222 L N 2.981 124.236 121.223 0.054 0.000 2.313 222 L HA 0.402 4.748 4.340 0.010 0.000 0.283 222 L C 0.819 177.712 176.870 0.038 0.000 1.013 222 L CA -0.961 53.918 54.840 0.065 0.000 0.816 222 L CB 1.287 43.349 42.059 0.006 0.000 1.236 222 L HN 0.407 nan 8.230 nan 0.000 0.419 223 N N 1.433 120.160 118.700 0.045 0.000 2.327 223 N HA 0.009 4.754 4.740 0.010 0.000 0.257 223 N C 0.640 176.155 175.510 0.009 0.000 1.281 223 N CA -0.427 52.634 53.050 0.020 0.000 0.942 223 N CB 0.392 38.889 38.487 0.018 0.000 1.199 223 N HN 0.647 nan 8.380 nan 0.000 0.532 224 Q N -0.452 119.346 119.800 -0.004 0.000 2.077 224 Q HA -0.201 4.145 4.340 0.010 0.000 0.206 224 Q C 1.406 177.406 176.000 0.000 0.000 0.989 224 Q CA 2.323 58.120 55.803 -0.011 0.000 0.853 224 Q CB -0.219 28.503 28.738 -0.026 0.000 0.907 224 Q HN 0.735 nan 8.270 nan 0.000 0.418 225 S N 0.589 116.291 115.700 0.003 0.000 2.368 225 S HA -0.155 4.321 4.470 0.010 0.000 0.224 225 S C 1.645 176.257 174.600 0.021 0.000 1.029 225 S CA 1.435 59.640 58.200 0.009 0.000 0.988 225 S CB -0.226 62.978 63.200 0.006 0.000 0.838 225 S HN 0.438 nan 8.310 nan 0.000 0.462 226 E N 0.488 120.705 120.200 0.028 0.000 2.077 226 E HA -0.090 4.266 4.350 0.010 0.000 0.193 226 E C 2.082 178.703 176.600 0.035 0.000 0.989 226 E CA 1.039 57.464 56.400 0.041 0.000 0.800 226 E CB -0.252 29.488 29.700 0.066 0.000 0.746 226 E HN 0.262 nan 8.360 nan 0.000 0.452 227 V N 1.091 121.021 119.914 0.027 0.000 2.809 227 V HA -0.147 3.979 4.120 0.010 0.000 0.256 227 V C 1.796 177.917 176.094 0.045 0.000 1.080 227 V CA 1.152 63.464 62.300 0.020 0.000 1.102 227 V CB -0.128 31.701 31.823 0.009 0.000 0.705 227 V HN 0.233 nan 8.190 nan 0.000 0.475 228 L N -0.268 120.986 121.223 0.052 0.000 2.270 228 L HA 0.120 4.466 4.340 0.010 0.000 0.210 228 L C 2.445 179.350 176.870 0.058 0.000 1.104 228 L CA 1.190 56.075 54.840 0.076 0.000 0.804 228 L CB -0.483 41.609 42.059 0.056 0.000 0.937 228 L HN 0.382 nan 8.230 nan 0.000 0.450 229 A N -1.568 121.275 122.820 0.038 0.000 2.220 229 A HA 0.078 4.404 4.320 0.010 0.000 0.211 229 A C 1.292 178.888 177.584 0.019 0.000 1.176 229 A CA 0.092 52.146 52.037 0.028 0.000 0.834 229 A CB 0.053 19.069 19.000 0.025 0.000 0.868 229 A HN 0.225 nan 8.150 nan 0.000 0.488 230 S N -0.237 115.474 115.700 0.017 0.000 2.610 230 S HA 0.457 4.933 4.470 0.010 0.000 0.273 230 S C -0.168 174.425 174.600 -0.011 0.000 1.274 230 S CA -0.388 57.817 58.200 0.008 0.000 1.023 230 S CB 0.906 64.112 63.200 0.011 0.000 0.962 230 S HN 0.177 nan 8.310 nan 0.000 0.523 231 V N 4.345 124.250 119.914 -0.014 0.000 2.455 231 V HA 0.368 4.494 4.120 0.010 0.000 0.273 231 V C 1.388 177.476 176.094 -0.009 0.000 1.045 231 V CA 0.382 62.666 62.300 -0.027 0.000 0.976 231 V CB 0.952 32.758 31.823 -0.029 0.000 0.993 231 V HN 1.101 nan 8.190 nan 0.000 0.475 232 G N 2.833 111.635 108.800 0.004 0.000 3.088 232 G HA2 0.566 4.532 3.960 0.010 0.000 0.217 232 G HA3 0.566 4.532 3.960 0.010 0.000 0.217 232 G C 0.533 175.471 174.900 0.063 0.000 1.159 232 G CA 0.545 45.718 45.100 0.122 0.000 0.760 232 G HN 1.299 nan 8.290 nan 0.000 0.550 233 G N -0.939 107.848 108.800 -0.021 0.000 2.325 233 G HA2 0.351 4.317 3.960 0.010 0.000 0.285 233 G HA3 0.351 4.317 3.960 0.010 0.000 0.285 233 G C -1.135 173.735 174.900 -0.051 0.000 1.303 233 G CA -0.187 44.871 45.100 -0.070 0.000 0.970 233 G HN 0.702 nan 8.290 nan 0.000 0.490 234 S N -0.437 115.240 115.700 -0.038 0.000 2.541 234 S HA 0.710 5.186 4.470 0.010 0.000 0.280 234 S C -0.433 174.187 174.600 0.034 0.000 1.112 234 S CA -0.406 57.795 58.200 0.002 0.000 0.925 234 S CB 1.740 64.949 63.200 0.014 0.000 1.067 234 S HN 0.957 nan 8.310 nan 0.000 0.479 235 M N 4.500 124.121 119.600 0.034 0.000 2.043 235 M HA 0.495 4.981 4.480 0.010 0.000 0.322 235 M C -1.765 174.573 176.300 0.063 0.000 0.962 235 M CA -0.673 54.656 55.300 0.048 0.000 0.927 235 M CB 0.241 32.834 32.600 -0.011 0.000 1.466 235 M HN 0.446 nan 8.290 nan 0.000 0.412 236 I N 6.562 127.180 120.570 0.079 0.000 2.297 236 I HA 0.273 4.449 4.170 0.010 0.000 0.291 236 I C -0.101 176.016 176.117 0.001 0.000 1.033 236 I CA -0.445 60.849 61.300 -0.011 0.000 1.253 236 I CB 0.421 38.360 38.000 -0.102 0.000 1.396 236 I HN 0.643 nan 8.210 nan 0.000 0.476 237 I N 5.573 126.162 120.570 0.031 0.000 2.312 237 I HA 0.288 4.464 4.170 0.010 0.000 0.291 237 I C 1.246 177.405 176.117 0.069 0.000 1.031 237 I CA 0.196 61.586 61.300 0.149 0.000 1.293 237 I CB 0.631 38.726 38.000 0.159 0.000 1.403 237 I HN 0.897 nan 8.210 nan 0.000 0.484 238 G N 4.482 113.368 108.800 0.143 0.000 2.157 238 G HA2 -0.113 3.853 3.960 0.010 0.000 0.239 238 G HA3 -0.113 3.853 3.960 0.010 0.000 0.239 238 G C 0.346 175.202 174.900 -0.073 0.000 0.982 238 G CA -0.090 45.061 45.100 0.085 0.000 0.650 238 G HN 1.152 nan 8.290 nan 0.000 0.527 239 G N -1.278 107.332 108.800 -0.316 0.000 2.488 239 G HA2 0.622 4.588 3.960 0.010 0.000 0.301 239 G HA3 0.622 4.588 3.960 0.010 0.000 0.301 239 G C -1.473 173.172 174.900 -0.426 0.000 1.339 239 G CA -0.512 44.304 45.100 -0.473 0.000 0.803 239 G HN 0.747 nan 8.290 nan 0.000 0.482 240 I N 1.120 121.558 120.570 -0.219 0.000 2.436 240 I HA 0.314 4.490 4.170 0.010 0.000 0.289 240 I C -1.209 174.934 176.117 0.043 0.000 1.010 240 I CA -0.652 60.634 61.300 -0.023 0.000 1.098 240 I CB 2.152 40.157 38.000 0.008 0.000 1.266 240 I HN 0.343 nan 8.210 nan 0.000 0.434 241 D N 5.694 126.197 120.400 0.173 0.000 2.329 241 D HA 0.167 4.813 4.640 0.010 0.000 0.232 241 D C 0.862 177.164 176.300 0.003 0.000 1.088 241 D CA -0.298 53.780 54.000 0.130 0.000 0.835 241 D CB 0.916 41.818 40.800 0.170 0.000 1.078 241 D HN 0.513 nan 8.370 nan 0.000 0.495 242 H N 1.771 120.952 119.070 0.185 0.000 2.545 242 H HA -0.084 4.478 4.556 0.010 0.000 0.282 242 H C 1.841 177.010 175.328 -0.266 0.000 1.020 242 H CA 0.877 56.896 56.048 -0.048 0.000 1.243 242 H CB 0.166 29.892 29.762 -0.059 0.000 1.377 242 H HN 0.391 nan 8.280 nan 0.000 0.581 243 S N 0.428 116.089 115.700 -0.065 0.000 2.522 243 S HA 0.017 4.492 4.470 0.010 0.000 0.227 243 S C 1.835 176.340 174.600 -0.158 0.000 0.986 243 S CA 0.054 58.190 58.200 -0.106 0.000 0.929 243 S CB -0.409 62.760 63.200 -0.053 0.000 0.769 243 S HN 0.293 nan 8.310 nan 0.000 0.529 244 L N 0.459 121.542 121.223 -0.234 0.000 2.591 244 L HA 0.309 4.655 4.340 0.010 0.000 0.228 244 L C 0.418 177.182 176.870 -0.176 0.000 1.133 244 L CA -0.169 54.474 54.840 -0.328 0.000 0.880 244 L CB -0.504 41.106 42.059 -0.748 0.000 1.033 244 L HN 0.586 nan 8.230 nan 0.000 0.450 245 Y N -2.342 117.848 120.300 -0.184 0.000 2.655 245 Y HA 0.680 5.236 4.550 0.010 0.000 0.336 245 Y C -0.352 175.569 175.900 0.035 0.000 1.154 245 Y CA -1.518 56.571 58.100 -0.018 0.000 1.055 245 Y CB 0.953 39.481 38.460 0.112 0.000 1.295 245 Y HN -0.096 nan 8.280 nan 0.000 0.465 246 T N -0.966 113.702 114.554 0.190 0.000 2.930 246 T HA 0.791 5.147 4.350 0.010 0.000 0.290 246 T C 0.404 175.236 174.700 0.220 0.000 1.052 246 T CA -0.259 61.888 62.100 0.078 0.000 1.017 246 T CB 1.084 69.989 68.868 0.061 0.000 1.137 246 T HN 2.301 nan 8.240 nan 0.000 0.511 247 G N 1.423 110.306 108.800 0.138 0.000 2.598 247 G HA2 -0.064 3.902 3.960 0.010 0.000 0.244 247 G HA3 -0.064 3.902 3.960 0.010 0.000 0.244 247 G C -0.176 174.884 174.900 0.267 0.000 1.302 247 G CA -0.218 44.989 45.100 0.178 0.000 0.903 247 G HN 1.229 nan 8.290 nan 0.000 0.575 248 S N -0.781 115.054 115.700 0.224 0.000 2.651 248 S HA 0.688 5.164 4.470 0.010 0.000 0.291 248 S C 0.355 174.981 174.600 0.042 0.000 1.141 248 S CA -0.562 57.716 58.200 0.131 0.000 1.027 248 S CB 1.487 64.665 63.200 -0.037 0.000 1.043 248 S HN 0.641 nan 8.310 nan 0.000 0.530 249 L N 1.704 122.824 121.223 -0.172 0.000 2.292 249 L HA 0.420 4.766 4.340 0.010 0.000 0.284 249 L C -1.208 175.308 176.870 -0.590 0.000 1.065 249 L CA -0.240 54.355 54.840 -0.408 0.000 0.806 249 L CB 0.689 42.428 42.059 -0.534 0.000 1.175 249 L HN 0.645 nan 8.230 nan 0.000 0.431 250 W N 2.461 123.354 121.300 -0.679 0.000 2.702 250 W HA 0.464 5.130 4.660 0.010 0.000 0.331 250 W C -0.839 175.073 176.519 -1.012 0.000 1.049 250 W CA -0.252 56.554 57.345 -0.898 0.000 1.230 250 W CB 1.293 29.886 29.460 -1.444 0.000 1.408 250 W HN 0.194 nan 8.180 nan 0.000 0.492 251 Y N 1.420 121.548 120.300 -0.286 0.000 2.409 251 Y HA 0.556 5.112 4.550 0.010 0.000 0.339 251 Y C 0.539 176.624 175.900 0.309 0.000 1.033 251 Y CA -0.794 57.297 58.100 -0.015 0.000 1.094 251 Y CB 2.194 40.623 38.460 -0.053 0.000 1.210 251 Y HN 0.140 nan 8.280 nan 0.000 0.456 252 T N 4.522 119.406 114.554 0.549 0.000 2.856 252 T HA 0.510 4.866 4.350 0.010 0.000 0.283 252 T C -2.852 172.025 174.700 0.295 0.000 1.008 252 T CA -2.610 59.773 62.100 0.471 0.000 0.997 252 T CB 1.084 70.191 68.868 0.397 0.000 0.992 252 T HN 0.244 nan 8.240 nan 0.000 0.454 253 P HA 0.284 nan 4.420 nan 0.000 0.271 253 P C -0.530 176.874 177.300 0.173 0.000 1.218 253 P CA -0.224 62.977 63.100 0.168 0.000 0.780 253 P CB 0.343 32.123 31.700 0.134 0.000 0.901 254 I N 3.376 124.048 120.570 0.169 0.000 2.379 254 I HA 0.137 4.313 4.170 0.010 0.000 0.290 254 I C 1.992 178.204 176.117 0.159 0.000 1.063 254 I CA -0.044 61.379 61.300 0.205 0.000 1.351 254 I CB 0.559 38.708 38.000 0.249 0.000 1.410 254 I HN 0.440 nan 8.210 nan 0.000 0.505 255 R N 5.506 126.112 120.500 0.176 0.000 2.073 255 R HA -0.029 4.317 4.340 0.010 0.000 0.234 255 R C 0.738 177.103 176.300 0.110 0.000 1.134 255 R CA 1.384 57.570 56.100 0.144 0.000 0.952 255 R CB 0.278 30.683 30.300 0.174 0.000 0.850 255 R HN 0.593 nan 8.270 nan 0.000 0.433 256 R N -0.209 120.387 120.500 0.160 0.000 2.643 256 R HA 0.123 4.469 4.340 0.010 0.000 0.269 256 R C -1.662 174.714 176.300 0.128 0.000 1.037 256 R CA -0.483 55.661 56.100 0.074 0.000 0.894 256 R CB 1.673 31.955 30.300 -0.029 0.000 1.238 256 R HN 0.023 nan 8.270 nan 0.000 0.459 257 E N 4.592 124.705 120.200 -0.146 0.000 1.924 257 E HA 0.128 4.484 4.350 0.010 0.000 0.261 257 E C -0.301 176.181 176.600 -0.196 0.000 1.088 257 E CA -0.093 55.951 56.400 -0.593 0.000 0.909 257 E CB 0.351 29.349 29.700 -1.171 0.000 1.112 257 E HN 0.507 nan 8.360 nan 0.000 0.425 258 W N 1.941 123.143 121.300 -0.163 0.000 4.558 258 W HA 0.191 4.856 4.660 0.009 0.000 0.167 258 W C -0.430 176.046 176.519 -0.072 0.000 3.435 258 W CA -0.225 57.071 57.345 -0.081 0.000 1.301 258 W CB -0.407 29.003 29.460 -0.083 0.000 2.030 258 W HN 0.089 nan 8.180 nan 0.000 0.464 259 Y N 0.614 120.671 120.300 -0.405 0.000 2.344 259 Y HA 0.345 4.902 4.550 0.011 0.000 0.330 259 Y C -0.145 175.655 175.900 -0.167 0.000 1.330 259 Y CA -0.448 57.416 58.100 -0.393 0.000 1.479 259 Y CB 0.139 38.209 38.460 -0.649 0.000 1.428 259 Y HN -0.161 nan 8.280 nan 0.000 0.544 260 Y N 1.046 121.529 120.300 0.304 0.000 2.632 260 Y HA 0.112 4.668 4.550 0.010 0.000 0.336 260 Y C 0.352 176.393 175.900 0.235 0.000 1.237 260 Y CA -0.265 58.035 58.100 0.333 0.000 1.595 260 Y CB -0.193 38.486 38.460 0.364 0.000 1.508 260 Y HN 0.408 nan 8.280 nan 0.000 0.480 261 E N 2.951 123.345 120.200 0.324 0.000 2.259 261 E HA 0.455 4.811 4.350 0.010 0.000 0.281 261 E C -0.769 175.983 176.600 0.253 0.000 1.027 261 E CA -0.546 56.019 56.400 0.275 0.000 0.838 261 E CB 0.864 30.807 29.700 0.406 0.000 1.066 261 E HN 0.434 nan 8.360 nan 0.000 0.401 262 V N 1.514 121.545 119.914 0.195 0.000 3.158 262 V HA 0.646 4.772 4.120 0.010 0.000 0.311 262 V C -0.518 175.650 176.094 0.123 0.000 1.181 262 V CA -0.995 61.400 62.300 0.159 0.000 1.054 262 V CB 1.685 33.593 31.823 0.142 0.000 1.085 262 V HN 0.607 nan 8.190 nan 0.000 0.446 263 I N 1.553 122.177 120.570 0.090 0.000 2.447 263 I HA 0.487 4.663 4.170 0.010 0.000 0.287 263 I C -0.769 175.361 176.117 0.022 0.000 1.023 263 I CA -0.416 60.931 61.300 0.078 0.000 1.083 263 I CB 1.878 39.931 38.000 0.089 0.000 1.245 263 I HN 0.504 nan 8.210 nan 0.000 0.434 264 I N 6.562 127.150 120.570 0.030 0.000 2.365 264 I HA 0.114 4.290 4.170 0.010 0.000 0.291 264 I C 1.124 177.280 176.117 0.064 0.000 1.004 264 I CA -0.195 61.092 61.300 -0.023 0.000 1.311 264 I CB 1.623 39.594 38.000 -0.050 0.000 1.401 264 I HN 0.503 nan 8.210 nan 0.000 0.491 265 V N 2.845 122.768 119.914 0.015 0.000 3.645 265 V HA 0.415 4.540 4.120 0.010 0.000 0.275 265 V C 0.467 176.590 176.094 0.047 0.000 1.356 265 V CA 0.026 62.362 62.300 0.060 0.000 1.051 265 V CB -0.077 31.753 31.823 0.012 0.000 0.828 265 V HN 0.866 nan 8.190 nan 0.000 0.441 266 R N -0.372 120.089 120.500 -0.065 0.000 2.634 266 R HA 0.672 5.018 4.340 0.010 0.000 0.263 266 R C -2.508 173.615 176.300 -0.295 0.000 1.060 266 R CA -0.358 55.625 56.100 -0.196 0.000 0.898 266 R CB 2.597 32.549 30.300 -0.579 0.000 1.253 266 R HN 0.049 nan 8.270 nan 0.000 0.461 267 V N 2.696 122.386 119.914 -0.372 0.000 2.638 267 V HA 0.487 4.613 4.120 0.010 0.000 0.306 267 V C -0.799 175.205 176.094 -0.150 0.000 1.052 267 V CA -0.721 61.379 62.300 -0.333 0.000 0.885 267 V CB 2.019 33.472 31.823 -0.618 0.000 0.999 267 V HN 0.795 nan 8.190 nan 0.000 0.424 268 E N 4.198 124.362 120.200 -0.060 0.000 2.288 268 E HA 0.623 4.979 4.350 0.010 0.000 0.268 268 E C -1.501 175.091 176.600 -0.013 0.000 0.885 268 E CA -0.873 55.513 56.400 -0.023 0.000 0.767 268 E CB 2.742 32.461 29.700 0.031 0.000 1.220 268 E HN 0.365 nan 8.360 nan 0.000 0.427 269 I N 3.057 123.626 120.570 -0.001 0.000 2.411 269 I HA 0.200 4.376 4.170 0.010 0.000 0.284 269 I C -0.179 175.964 176.117 0.044 0.000 1.012 269 I CA -0.685 60.630 61.300 0.024 0.000 1.119 269 I CB 0.729 38.736 38.000 0.012 0.000 1.261 269 I HN 0.591 nan 8.210 nan 0.000 0.448 270 N N 5.095 123.837 118.700 0.070 0.000 2.727 270 N HA -0.211 4.535 4.740 0.010 0.000 0.249 270 N C 1.213 176.750 175.510 0.044 0.000 1.048 270 N CA 1.389 54.480 53.050 0.070 0.000 0.714 270 N CB -0.726 37.807 38.487 0.077 0.000 0.959 270 N HN 1.118 nan 8.380 nan 0.000 0.544 271 G N -1.166 107.655 108.800 0.035 0.000 2.234 271 G HA2 -0.382 3.584 3.960 0.010 0.000 0.260 271 G HA3 -0.382 3.584 3.960 0.010 0.000 0.260 271 G C -0.045 174.858 174.900 0.004 0.000 0.987 271 G CA 0.661 45.775 45.100 0.024 0.000 0.625 271 G HN 0.700 nan 8.290 nan 0.000 0.532 272 Q N 1.064 120.865 119.800 0.003 0.000 2.294 272 Q HA 0.447 4.793 4.340 0.010 0.000 0.257 272 Q C -0.458 175.528 176.000 -0.025 0.000 0.955 272 Q CA -0.629 55.167 55.803 -0.011 0.000 0.936 272 Q CB 0.628 29.362 28.738 -0.006 0.000 1.188 272 Q HN 0.223 nan 8.270 nan 0.000 0.420 273 D N 3.650 124.026 120.400 -0.041 0.000 2.450 273 D HA -0.074 4.572 4.640 0.010 0.000 0.247 273 D C 0.623 176.910 176.300 -0.022 0.000 1.162 273 D CA 0.014 53.981 54.000 -0.054 0.000 0.879 273 D CB 0.960 41.717 40.800 -0.072 0.000 1.163 273 D HN 0.617 nan 8.370 nan 0.000 0.472 274 L N 4.168 125.391 121.223 -0.000 0.000 2.275 274 L HA -0.013 4.333 4.340 0.010 0.000 0.215 274 L C 1.601 178.505 176.870 0.058 0.000 1.119 274 L CA 1.178 56.041 54.840 0.039 0.000 0.790 274 L CB -0.670 41.439 42.059 0.083 0.000 0.919 274 L HN 0.761 nan 8.230 nan 0.000 0.443 275 K N -0.842 119.592 120.400 0.058 0.000 3.088 275 K HA -0.237 4.089 4.320 0.010 0.000 0.273 275 K C -0.005 176.592 176.600 -0.006 0.000 1.111 275 K CA 0.551 56.849 56.287 0.018 0.000 0.803 275 K CB -0.989 31.504 32.500 -0.012 0.000 1.226 275 K HN 0.341 nan 8.250 nan 0.000 0.485 276 M N 0.402 120.003 119.600 0.003 0.000 2.368 276 M HA 0.123 4.609 4.480 0.010 0.000 0.311 276 M C 0.405 176.531 176.300 -0.290 0.000 1.168 276 M CA -0.618 54.587 55.300 -0.159 0.000 1.044 276 M CB 0.542 33.004 32.600 -0.230 0.000 1.506 276 M HN 0.030 nan 8.290 nan 0.000 0.475 277 D N 1.111 121.349 120.400 -0.270 0.000 2.487 277 D HA -0.024 4.621 4.640 0.010 0.000 0.243 277 D C 1.054 177.099 176.300 -0.424 0.000 1.154 277 D CA -0.194 53.661 54.000 -0.242 0.000 0.876 277 D CB 0.942 41.637 40.800 -0.175 0.000 1.161 277 D HN 0.820 nan 8.370 nan 0.000 0.478 278 c N 3.836 122.243 118.600 -0.322 0.000 2.422 278 c HA -0.012 4.564 4.570 0.010 0.000 0.286 278 c C 2.078 176.041 174.090 -0.210 0.000 1.412 278 c CA 0.019 56.143 56.329 -0.343 0.000 1.786 278 c CB -0.693 41.819 42.510 0.002 0.000 1.835 278 c HN 0.621 nan 8.230 nan 0.000 0.533 279 K N 0.902 121.227 120.400 -0.126 0.000 2.209 279 K HA -0.088 4.238 4.320 0.010 0.000 0.204 279 K C 2.226 178.816 176.600 -0.017 0.000 1.048 279 K CA 1.368 57.660 56.287 0.007 0.000 0.940 279 K CB -0.167 32.369 32.500 0.060 0.000 0.729 279 K HN 0.638 nan 8.250 nan 0.000 0.451 280 E N -0.036 120.048 120.200 -0.193 0.000 2.153 280 E HA -0.185 4.171 4.350 0.010 0.000 0.194 280 E C 1.660 178.261 176.600 0.003 0.000 0.988 280 E CA 1.180 57.487 56.400 -0.155 0.000 0.811 280 E CB -0.093 29.449 29.700 -0.264 0.000 0.746 280 E HN 0.549 nan 8.360 nan 0.000 0.466 281 Y N 0.581 120.907 120.300 0.044 0.000 2.421 281 Y HA -0.031 4.525 4.550 0.010 0.000 0.292 281 Y C 1.380 177.309 175.900 0.048 0.000 1.136 281 Y CA 0.155 58.276 58.100 0.035 0.000 1.255 281 Y CB 0.195 38.660 38.460 0.008 0.000 0.991 281 Y HN 0.002 nan 8.280 nan 0.000 0.552 282 N N -0.908 117.918 118.700 0.211 0.000 2.416 282 N HA -0.005 4.741 4.740 0.010 0.000 0.267 282 N C -1.219 174.381 175.510 0.150 0.000 1.294 282 N CA -0.102 53.049 53.050 0.169 0.000 0.891 282 N CB 0.292 38.890 38.487 0.184 0.000 1.238 282 N HN 0.201 nan 8.380 nan 0.000 0.508 283 Y N 3.026 123.287 120.300 -0.066 0.000 2.404 283 Y HA 0.161 4.717 4.550 0.010 0.000 0.344 283 Y C 0.716 176.486 175.900 -0.217 0.000 0.970 283 Y CA -0.978 56.943 58.100 -0.299 0.000 1.180 283 Y CB 0.555 38.808 38.460 -0.344 0.000 1.138 283 Y HN 0.016 nan 8.280 nan 0.000 0.510 284 D N 3.928 123.942 120.400 -0.642 0.000 2.369 284 D HA 0.093 4.739 4.640 0.010 0.000 0.211 284 D C -0.502 175.822 176.300 0.040 0.000 1.077 284 D CA 0.094 53.815 54.000 -0.464 0.000 0.842 284 D CB 0.196 40.733 40.800 -0.438 0.000 0.947 284 D HN 0.630 nan 8.370 nan 0.000 0.509 285 K N -1.997 118.405 120.400 0.003 0.000 2.615 285 K HA 0.584 4.910 4.320 0.010 0.000 0.291 285 K C -1.573 175.039 176.600 0.021 0.000 1.017 285 K CA -0.864 55.480 56.287 0.095 0.000 0.882 285 K CB 1.218 33.783 32.500 0.107 0.000 1.522 285 K HN -0.189 nan 8.250 nan 0.000 0.412 286 S N 0.979 116.710 115.700 0.053 0.000 2.594 286 S HA 0.649 5.125 4.470 0.010 0.000 0.296 286 S C -0.627 173.988 174.600 0.025 0.000 1.124 286 S CA -0.839 57.377 58.200 0.026 0.000 1.011 286 S CB 0.543 63.778 63.200 0.058 0.000 1.016 286 S HN 0.589 nan 8.310 nan 0.000 0.485 287 I N -0.602 119.959 120.570 -0.014 0.000 3.042 287 I HA 0.799 4.975 4.170 0.010 0.000 0.310 287 I C -1.312 174.862 176.117 0.095 0.000 1.117 287 I CA -1.279 60.041 61.300 0.032 0.000 1.003 287 I CB 1.852 39.787 38.000 -0.107 0.000 1.228 287 I HN 0.253 nan 8.210 nan 0.000 0.443 288 V N 2.509 122.543 119.914 0.200 0.000 2.350 288 V HA 0.405 4.531 4.120 0.010 0.000 0.276 288 V C -1.001 175.241 176.094 0.247 0.000 1.028 288 V CA 0.085 62.520 62.300 0.226 0.000 0.860 288 V CB 0.898 32.870 31.823 0.248 0.000 0.990 288 V HN 0.751 nan 8.190 nan 0.000 0.453 289 D N 2.901 123.398 120.400 0.162 0.000 2.402 289 D HA 0.224 4.870 4.640 0.010 0.000 0.252 289 D C 1.078 177.431 176.300 0.090 0.000 1.294 289 D CA -0.085 53.988 54.000 0.122 0.000 0.948 289 D CB 1.876 42.715 40.800 0.065 0.000 1.202 289 D HN 0.458 nan 8.370 nan 0.000 0.561 290 S N 1.357 117.102 115.700 0.075 0.000 2.507 290 S HA -0.019 4.457 4.470 0.010 0.000 0.235 290 S C 1.845 176.464 174.600 0.032 0.000 0.988 290 S CA 0.690 58.922 58.200 0.055 0.000 0.944 290 S CB 0.011 63.218 63.200 0.011 0.000 0.762 290 S HN 0.416 nan 8.310 nan 0.000 0.526 291 G N 0.379 109.176 108.800 -0.006 0.000 2.813 291 G HA2 0.219 4.185 3.960 0.010 0.000 0.209 291 G HA3 0.219 4.185 3.960 0.010 0.000 0.209 291 G C 0.275 175.165 174.900 -0.018 0.000 1.150 291 G CA 0.123 45.193 45.100 -0.050 0.000 0.785 291 G HN 0.483 nan 8.290 nan 0.000 0.535 292 T N 0.182 114.744 114.554 0.015 0.000 2.829 292 T HA 0.385 4.741 4.350 0.010 0.000 0.282 292 T C 1.337 176.063 174.700 0.043 0.000 0.990 292 T CA -0.321 61.791 62.100 0.020 0.000 1.028 292 T CB 1.921 70.796 68.868 0.012 0.000 0.951 292 T HN -0.038 nan 8.240 nan 0.000 0.460 293 T N 3.113 117.692 114.554 0.041 0.000 2.770 293 T HA 0.011 4.367 4.350 0.010 0.000 0.258 293 T C 1.077 175.805 174.700 0.047 0.000 1.039 293 T CA 0.834 62.967 62.100 0.055 0.000 1.143 293 T CB -0.055 68.840 68.868 0.046 0.000 0.866 293 T HN 0.405 nan 8.240 nan 0.000 0.428 294 N N 1.109 119.820 118.700 0.018 0.000 2.413 294 N HA 0.384 5.130 4.740 0.010 0.000 0.266 294 N C -0.741 174.769 175.510 -0.000 0.000 1.238 294 N CA -0.745 52.302 53.050 -0.005 0.000 0.972 294 N CB 0.314 38.774 38.487 -0.044 0.000 1.210 294 N HN 0.098 nan 8.380 nan 0.000 0.547 295 L N 0.911 122.124 121.223 -0.017 0.000 2.278 295 L HA 0.327 4.672 4.340 0.010 0.000 0.287 295 L C -0.272 176.584 176.870 -0.023 0.000 1.072 295 L CA 0.041 54.877 54.840 -0.006 0.000 0.819 295 L CB -0.052 42.001 42.059 -0.011 0.000 1.176 295 L HN 0.341 nan 8.230 nan 0.000 0.435 296 R N 5.960 126.449 120.500 -0.017 0.000 2.460 296 R HA 0.715 5.061 4.340 0.010 0.000 0.303 296 R C -1.246 175.057 176.300 0.004 0.000 0.968 296 R CA -0.776 55.307 56.100 -0.029 0.000 0.889 296 R CB 1.500 31.767 30.300 -0.054 0.000 1.123 296 R HN 0.624 nan 8.270 nan 0.000 0.455 297 L N 3.344 124.595 121.223 0.046 0.000 2.370 297 L HA 0.512 4.858 4.340 0.010 0.000 0.266 297 L C -2.357 174.574 176.870 0.102 0.000 1.002 297 L CA -2.764 52.136 54.840 0.101 0.000 0.818 297 L CB 2.294 44.467 42.059 0.191 0.000 1.325 297 L HN 0.272 nan 8.230 nan 0.000 0.418 298 P HA -0.024 nan 4.420 nan 0.000 0.265 298 P C 0.288 177.683 177.300 0.158 0.000 1.187 298 P CA -0.009 63.156 63.100 0.108 0.000 0.766 298 P CB 0.677 32.470 31.700 0.155 0.000 0.820 299 K N 3.241 123.720 120.400 0.132 0.000 2.049 299 K HA -0.299 4.027 4.320 0.010 0.000 0.219 299 K C 1.515 178.231 176.600 0.193 0.000 1.056 299 K CA 1.973 58.355 56.287 0.158 0.000 0.946 299 K CB -0.126 32.442 32.500 0.113 0.000 0.723 299 K HN 0.249 nan 8.250 nan 0.000 0.453 300 K N 0.178 120.660 120.400 0.136 0.000 2.148 300 K HA -0.076 4.250 4.320 0.010 0.000 0.204 300 K C 2.147 178.811 176.600 0.106 0.000 1.050 300 K CA 1.057 57.400 56.287 0.093 0.000 0.942 300 K CB -0.319 32.200 32.500 0.032 0.000 0.724 300 K HN 0.125 nan 8.250 nan 0.000 0.446 301 V N 1.027 121.030 119.914 0.149 0.000 2.379 301 V HA -0.183 3.943 4.120 0.010 0.000 0.245 301 V C 2.102 178.288 176.094 0.153 0.000 1.044 301 V CA 1.331 63.736 62.300 0.174 0.000 1.036 301 V CB -0.596 31.375 31.823 0.247 0.000 0.664 301 V HN 0.098 nan 8.190 nan 0.000 0.453 302 F N 1.531 121.518 119.950 0.063 0.000 2.095 302 F HA -0.193 4.340 4.527 0.010 0.000 0.298 302 F C 2.349 178.182 175.800 0.053 0.000 1.104 302 F CA 2.136 60.171 58.000 0.059 0.000 1.232 302 F CB -0.236 38.801 39.000 0.062 0.000 0.987 302 F HN 0.204 nan 8.300 nan 0.000 0.475 303 E N 0.110 120.333 120.200 0.038 0.000 2.110 303 E HA -0.188 4.168 4.350 0.010 0.000 0.193 303 E C 2.351 178.861 176.600 -0.150 0.000 0.988 303 E CA 1.043 57.394 56.400 -0.083 0.000 0.804 303 E CB -0.402 29.330 29.700 0.052 0.000 0.745 303 E HN 0.517 nan 8.360 nan 0.000 0.458 304 A N 1.314 124.088 122.820 -0.076 0.000 1.897 304 A HA -0.024 4.302 4.320 0.010 0.000 0.215 304 A C 2.366 179.883 177.584 -0.111 0.000 1.181 304 A CA 1.443 53.439 52.037 -0.069 0.000 0.620 304 A CB -0.552 18.445 19.000 -0.004 0.000 0.821 304 A HN 0.284 nan 8.150 nan 0.000 0.443 305 A N -0.477 122.270 122.820 -0.122 0.000 1.877 305 A HA -0.014 4.312 4.320 0.010 0.000 0.216 305 A C 2.216 179.675 177.584 -0.210 0.000 1.186 305 A CA 1.813 53.770 52.037 -0.133 0.000 0.620 305 A CB -0.967 17.973 19.000 -0.099 0.000 0.822 305 A HN 0.381 nan 8.150 nan 0.000 0.443 306 V N 0.396 120.081 119.914 -0.381 0.000 2.407 306 V HA -0.273 3.853 4.120 0.010 0.000 0.248 306 V C 2.549 178.363 176.094 -0.467 0.000 1.055 306 V CA 2.379 64.393 62.300 -0.477 0.000 1.049 306 V CB -0.660 30.741 31.823 -0.703 0.000 0.662 306 V HN 0.723 nan 8.190 nan 0.000 0.455 307 K N -0.075 120.121 120.400 -0.340 0.000 2.063 307 K HA -0.216 4.110 4.320 0.010 0.000 0.208 307 K C 2.451 178.922 176.600 -0.214 0.000 1.048 307 K CA 1.906 58.031 56.287 -0.269 0.000 0.928 307 K CB -0.306 32.089 32.500 -0.175 0.000 0.713 307 K HN 0.400 nan 8.250 nan 0.000 0.442 308 S N 0.311 115.915 115.700 -0.159 0.000 2.387 308 S HA -0.039 4.437 4.470 0.010 0.000 0.226 308 S C 1.883 176.437 174.600 -0.076 0.000 1.026 308 S CA 0.885 59.027 58.200 -0.096 0.000 0.972 308 S CB -0.202 62.961 63.200 -0.061 0.000 0.814 308 S HN 0.360 nan 8.310 nan 0.000 0.477 309 I N 0.995 121.506 120.570 -0.097 0.000 2.315 309 I HA -0.142 4.034 4.170 0.010 0.000 0.248 309 I C 2.533 178.631 176.117 -0.032 0.000 1.117 309 I CA 1.088 62.398 61.300 0.016 0.000 1.404 309 I CB -0.221 37.848 38.000 0.114 0.000 1.071 309 I HN 0.241 nan 8.210 nan 0.000 0.419 310 K N 0.903 121.108 120.400 -0.326 0.000 2.057 310 K HA -0.144 4.182 4.320 0.010 0.000 0.207 310 K C 2.285 178.835 176.600 -0.084 0.000 1.049 310 K CA 1.539 57.641 56.287 -0.308 0.000 0.931 310 K CB -0.260 31.915 32.500 -0.541 0.000 0.714 310 K HN 0.301 nan 8.250 nan 0.000 0.440 311 A N 1.380 124.142 122.820 -0.097 0.000 1.902 311 A HA -0.116 4.210 4.320 0.010 0.000 0.217 311 A C 2.339 179.915 177.584 -0.013 0.000 1.181 311 A CA 1.851 53.858 52.037 -0.050 0.000 0.623 311 A CB -0.653 18.314 19.000 -0.055 0.000 0.818 311 A HN 0.343 nan 8.150 nan 0.000 0.443 312 A N 0.076 122.901 122.820 0.007 0.000 1.969 312 A HA -0.013 4.313 4.320 0.010 0.000 0.218 312 A C 2.182 179.778 177.584 0.020 0.000 1.169 312 A CA 1.960 54.016 52.037 0.031 0.000 0.635 312 A CB -0.649 18.396 19.000 0.075 0.000 0.810 312 A HN 1.031 nan 8.150 nan 0.000 0.445 313 S N -0.110 115.604 115.700 0.022 0.000 2.614 313 S HA 0.085 4.561 4.470 0.010 0.000 0.230 313 S C 1.375 175.988 174.600 0.022 0.000 0.952 313 S CA 0.619 58.788 58.200 -0.051 0.000 0.949 313 S CB -0.435 62.660 63.200 -0.174 0.000 0.786 313 S HN 0.768 nan 8.310 nan 0.000 0.478 314 S N 1.930 117.641 115.700 0.018 0.000 2.493 314 S HA -0.166 4.310 4.470 0.010 0.000 0.243 314 S C 1.840 176.427 174.600 -0.022 0.000 0.991 314 S CA 1.338 59.544 58.200 0.010 0.000 0.957 314 S CB -1.515 61.681 63.200 -0.007 0.000 0.756 314 S HN 0.776 nan 8.310 nan 0.000 0.521 315 T N -1.350 113.184 114.554 -0.034 0.000 3.051 315 T HA 0.145 4.501 4.350 0.010 0.000 0.269 315 T C 0.373 175.027 174.700 -0.077 0.000 1.127 315 T CA 0.419 62.491 62.100 -0.047 0.000 1.107 315 T CB -0.330 68.514 68.868 -0.040 0.000 0.898 315 T HN 0.581 nan 8.240 nan 0.000 0.517 316 E N 0.482 120.612 120.200 -0.117 0.000 2.272 316 E HA 0.510 4.866 4.350 0.010 0.000 0.269 316 E C -1.274 175.045 176.600 -0.467 0.000 0.877 316 E CA -1.019 55.209 56.400 -0.286 0.000 0.755 316 E CB 1.920 31.450 29.700 -0.284 0.000 1.192 316 E HN 0.032 nan 8.360 nan 0.000 0.422 317 K N 2.831 122.936 120.400 -0.491 0.000 2.183 317 K HA 0.407 4.733 4.320 0.010 0.000 0.274 317 K C -1.715 174.523 176.600 -0.604 0.000 1.009 317 K CA -0.125 55.955 56.287 -0.345 0.000 0.888 317 K CB 0.371 32.782 32.500 -0.149 0.000 1.078 317 K HN 0.254 nan 8.250 nan 0.000 0.459 318 F N 5.219 125.250 119.950 0.134 0.000 2.522 318 F HA 0.470 5.003 4.527 0.010 0.000 0.324 318 F C -1.709 174.173 175.800 0.137 0.000 1.077 318 F CA -2.179 55.803 58.000 -0.031 0.000 0.944 318 F CB 1.572 40.347 39.000 -0.375 0.000 1.175 318 F HN 0.517 nan 8.300 nan 0.000 0.468 319 P HA 0.029 nan 4.420 nan 0.000 0.269 319 P C -0.144 177.356 177.300 0.333 0.000 1.215 319 P CA -0.077 63.151 63.100 0.213 0.000 0.780 319 P CB 1.093 32.867 31.700 0.124 0.000 0.898 320 D N 2.072 122.658 120.400 0.310 0.000 2.158 320 D HA -0.129 4.517 4.640 0.010 0.000 0.197 320 D C 2.197 178.677 176.300 0.301 0.000 0.995 320 D CA 1.896 56.108 54.000 0.353 0.000 0.846 320 D CB -0.886 40.053 40.800 0.232 0.000 0.941 320 D HN 0.628 nan 8.370 nan 0.000 0.456 321 G N 0.060 108.989 108.800 0.216 0.000 2.432 321 G HA2 -0.277 3.689 3.960 0.010 0.000 0.219 321 G HA3 -0.277 3.689 3.960 0.010 0.000 0.219 321 G C 1.436 176.442 174.900 0.176 0.000 1.135 321 G CA 0.370 45.575 45.100 0.175 0.000 0.767 321 G HN 0.275 nan 8.290 nan 0.000 0.550 322 F N 0.405 120.352 119.950 -0.004 0.000 2.113 322 F HA 0.015 4.548 4.527 0.010 0.000 0.297 322 F C 2.239 177.958 175.800 -0.134 0.000 1.103 322 F CA 1.099 59.007 58.000 -0.152 0.000 1.248 322 F CB -0.379 38.386 39.000 -0.391 0.000 0.999 322 F HN 0.220 nan 8.300 nan 0.000 0.475 323 W N 0.489 121.770 121.300 -0.033 0.000 2.465 323 W HA -0.018 4.647 4.660 0.010 0.000 0.268 323 W C 1.792 178.413 176.519 0.170 0.000 1.242 323 W CA 0.358 57.592 57.345 -0.184 0.000 1.248 323 W CB -0.458 28.965 29.460 -0.061 0.000 1.118 323 W HN 0.002 nan 8.180 nan 0.000 0.587 324 L N 0.433 121.852 121.223 0.328 0.000 2.591 324 L HA 0.233 4.579 4.340 0.010 0.000 0.228 324 L C 1.878 178.859 176.870 0.186 0.000 1.133 324 L CA 0.627 55.632 54.840 0.276 0.000 0.880 324 L CB -0.850 41.328 42.059 0.198 0.000 1.033 324 L HN 0.248 nan 8.230 nan 0.000 0.450 325 G N 0.357 109.255 108.800 0.164 0.000 2.168 325 G HA2 -0.312 3.654 3.960 0.010 0.000 0.257 325 G HA3 -0.312 3.654 3.960 0.010 0.000 0.257 325 G C 0.709 175.648 174.900 0.066 0.000 0.997 325 G CA 0.789 45.946 45.100 0.095 0.000 0.708 325 G HN 0.513 nan 8.290 nan 0.000 0.520 326 E N -0.564 119.683 120.200 0.078 0.000 2.201 326 E HA 0.093 4.449 4.350 0.010 0.000 0.193 326 E C 1.411 178.059 176.600 0.080 0.000 0.957 326 E CA 0.839 57.283 56.400 0.074 0.000 0.858 326 E CB 0.096 29.842 29.700 0.077 0.000 0.816 326 E HN 0.830 nan 8.360 nan 0.000 0.475 327 Q N 1.391 121.252 119.800 0.103 0.000 2.306 327 Q HA 0.434 4.780 4.340 0.010 0.000 0.265 327 Q C -0.535 175.562 176.000 0.163 0.000 1.022 327 Q CA -1.158 54.712 55.803 0.111 0.000 0.853 327 Q CB 1.415 30.213 28.738 0.100 0.000 1.327 327 Q HN -0.023 nan 8.270 nan 0.000 0.449 328 L N 0.411 121.704 121.223 0.117 0.000 2.439 328 L HA 0.717 5.063 4.340 0.010 0.000 0.261 328 L C -0.223 176.683 176.870 0.059 0.000 1.153 328 L CA -0.747 54.172 54.840 0.130 0.000 0.808 328 L CB 0.765 42.861 42.059 0.061 0.000 1.126 328 L HN 0.540 nan 8.230 nan 0.000 0.460 329 V N -2.019 117.889 119.914 -0.009 0.000 2.680 329 V HA 0.828 4.954 4.120 0.010 0.000 0.309 329 V C -0.362 175.523 176.094 -0.348 0.000 1.052 329 V CA -0.577 61.531 62.300 -0.319 0.000 0.908 329 V CB 1.039 32.433 31.823 -0.715 0.000 1.001 329 V HN 1.047 nan 8.190 nan 0.000 0.431 330 c N 3.758 122.073 118.600 -0.476 0.000 2.634 330 c HA 0.800 5.376 4.570 0.010 0.000 0.313 330 c C -0.764 173.067 174.090 -0.430 0.000 1.198 330 c CA -0.437 55.715 56.329 -0.294 0.000 1.605 330 c CB 1.627 44.052 42.510 -0.142 0.000 2.196 330 c HN 0.986 nan 8.230 nan 0.000 0.486 331 W N 0.955 122.277 121.300 0.037 0.000 2.950 331 W HA 0.423 5.089 4.660 0.010 0.000 0.340 331 W C -0.148 176.379 176.519 0.014 0.000 1.139 331 W CA -0.453 56.905 57.345 0.021 0.000 1.188 331 W CB 1.208 30.677 29.460 0.014 0.000 1.426 331 W HN 0.717 nan 8.180 nan 0.000 0.531 332 Q N 1.520 121.465 119.800 0.243 0.000 2.333 332 Q HA 0.268 4.614 4.340 0.010 0.000 0.299 332 Q C 0.409 176.491 176.000 0.138 0.000 1.067 332 Q CA 0.173 56.059 55.803 0.138 0.000 0.943 332 Q CB 0.850 29.651 28.738 0.106 0.000 1.233 332 Q HN 0.463 nan 8.270 nan 0.000 0.401 333 A N 3.006 125.881 122.820 0.092 0.000 2.591 333 A HA 0.265 4.591 4.320 0.010 0.000 0.244 333 A C 1.247 178.878 177.584 0.078 0.000 1.031 333 A CA 0.851 52.936 52.037 0.080 0.000 0.767 333 A CB -0.975 18.051 19.000 0.044 0.000 0.942 333 A HN 1.395 nan 8.150 nan 0.000 0.514 334 G N 1.754 110.611 108.800 0.095 0.000 2.184 334 G HA2 -0.283 3.683 3.960 0.010 0.000 0.264 334 G HA3 -0.283 3.683 3.960 0.010 0.000 0.264 334 G C 0.914 175.852 174.900 0.062 0.000 0.975 334 G CA 1.372 46.525 45.100 0.089 0.000 0.642 334 G HN 2.210 nan 8.290 nan 0.000 0.536 335 T N -1.303 113.276 114.554 0.040 0.000 3.145 335 T HA 0.403 4.759 4.350 0.010 0.000 0.255 335 T C 0.918 175.449 174.700 -0.283 0.000 1.039 335 T CA 0.923 62.998 62.100 -0.041 0.000 0.928 335 T CB 0.137 69.021 68.868 0.028 0.000 1.029 335 T HN 0.389 nan 8.240 nan 0.000 0.554 336 T N 5.934 120.246 114.554 -0.404 0.000 2.866 336 T HA 0.139 4.495 4.350 0.010 0.000 0.293 336 T C -2.119 171.883 174.700 -1.163 0.000 1.005 336 T CA -0.488 60.940 62.100 -1.120 0.000 1.162 336 T CB 0.629 68.741 68.868 -1.261 0.000 0.968 336 T HN 0.272 nan 8.240 nan 0.000 0.530 337 P HA 0.134 nan 4.420 nan 0.000 0.220 337 P C 0.269 177.390 177.300 -0.299 0.000 1.806 337 P CA -0.418 62.343 63.100 -0.565 0.000 0.976 337 P CB -0.300 31.152 31.700 -0.413 0.000 1.952 338 W N 2.252 123.482 121.300 -0.115 0.000 2.305 338 W HA -0.300 4.366 4.660 0.010 0.000 0.308 338 W C 2.147 178.729 176.519 0.106 0.000 1.226 338 W CA 1.643 58.982 57.345 -0.009 0.000 1.253 338 W CB -1.547 27.891 29.460 -0.037 0.000 1.146 338 W HN 0.298 nan 8.180 nan 0.000 0.507 339 N N 1.618 120.485 118.700 0.278 0.000 2.364 339 N HA -0.203 4.543 4.740 0.010 0.000 0.183 339 N C 1.441 177.024 175.510 0.122 0.000 1.022 339 N CA 1.985 55.143 53.050 0.179 0.000 0.883 339 N CB -1.014 37.524 38.487 0.084 0.000 0.965 339 N HN 0.446 nan 8.380 nan 0.000 0.438 340 I N -4.086 116.530 120.570 0.077 0.000 3.059 340 I HA 0.223 4.399 4.170 0.010 0.000 0.270 340 I C -0.407 175.683 176.117 -0.045 0.000 1.238 340 I CA -0.120 61.163 61.300 -0.028 0.000 1.478 340 I CB -0.220 37.702 38.000 -0.130 0.000 1.097 340 I HN -0.156 nan 8.210 nan 0.000 0.455 341 F N 3.847 123.899 119.950 0.170 0.000 2.385 341 F HA 0.522 5.055 4.527 0.010 0.000 0.336 341 F C -1.956 174.005 175.800 0.269 0.000 1.100 341 F CA -2.558 55.601 58.000 0.265 0.000 1.116 341 F CB 0.533 39.697 39.000 0.272 0.000 1.166 341 F HN -0.110 nan 8.300 nan 0.000 0.511 342 P HA 0.231 nan 4.420 nan 0.000 0.278 342 P C -0.837 176.709 177.300 0.410 0.000 1.258 342 P CA -0.315 62.996 63.100 0.351 0.000 0.811 342 P CB 1.636 33.489 31.700 0.254 0.000 1.063 343 V N -0.468 119.610 119.914 0.272 0.000 2.904 343 V HA 0.511 4.637 4.120 0.010 0.000 0.305 343 V C 0.105 176.323 176.094 0.206 0.000 1.067 343 V CA -0.564 61.889 62.300 0.256 0.000 1.044 343 V CB 0.372 32.289 31.823 0.157 0.000 1.050 343 V HN 0.310 nan 8.190 nan 0.000 0.475 344 I N 2.273 122.954 120.570 0.185 0.000 2.466 344 I HA 0.486 4.662 4.170 0.010 0.000 0.289 344 I C -0.180 175.953 176.117 0.027 0.000 1.026 344 I CA -0.172 61.175 61.300 0.078 0.000 1.078 344 I CB 2.107 40.128 38.000 0.035 0.000 1.249 344 I HN 0.700 nan 8.210 nan 0.000 0.429 345 S N 6.874 122.556 115.700 -0.030 0.000 2.473 345 S HA 0.640 5.116 4.470 0.010 0.000 0.307 345 S C -0.511 174.000 174.600 -0.149 0.000 1.094 345 S CA -0.615 57.516 58.200 -0.116 0.000 1.070 345 S CB 1.396 64.510 63.200 -0.143 0.000 1.019 345 S HN 0.349 nan 8.310 nan 0.000 0.480 346 L N 3.666 124.734 121.223 -0.258 0.000 2.305 346 L HA 0.492 4.838 4.340 0.010 0.000 0.284 346 L C -1.300 175.334 176.870 -0.393 0.000 1.013 346 L CA -0.778 53.896 54.840 -0.276 0.000 0.819 346 L CB 0.746 42.620 42.059 -0.309 0.000 1.227 346 L HN 0.611 nan 8.230 nan 0.000 0.417 347 Y N 3.888 123.935 120.300 -0.421 0.000 2.313 347 Y HA 0.494 5.050 4.550 0.010 0.000 0.332 347 Y C 0.123 175.729 175.900 -0.489 0.000 1.071 347 Y CA -0.271 57.550 58.100 -0.465 0.000 1.169 347 Y CB 1.165 39.402 38.460 -0.372 0.000 1.192 347 Y HN 0.367 nan 8.280 nan 0.000 0.487 348 L N 4.021 124.868 121.223 -0.626 0.000 2.342 348 L HA 0.478 4.824 4.340 0.010 0.000 0.271 348 L C 0.017 176.659 176.870 -0.381 0.000 1.008 348 L CA -1.088 53.408 54.840 -0.573 0.000 0.818 348 L CB 1.815 43.347 42.059 -0.880 0.000 1.296 348 L HN 0.608 nan 8.230 nan 0.000 0.427 349 M N 1.399 120.929 119.600 -0.117 0.000 2.251 349 M HA 0.167 4.653 4.480 0.010 0.000 0.343 349 M C 0.449 176.845 176.300 0.159 0.000 1.245 349 M CA 0.391 55.711 55.300 0.033 0.000 1.061 349 M CB 0.627 33.270 32.600 0.071 0.000 1.723 349 M HN 0.724 nan 8.290 nan 0.000 0.449 350 G N 3.104 112.052 108.800 0.247 0.000 2.535 350 G HA2 0.236 4.202 3.960 0.010 0.000 0.303 350 G HA3 0.236 4.202 3.960 0.010 0.000 0.303 350 G C 0.051 175.122 174.900 0.285 0.000 1.237 350 G CA -0.427 44.917 45.100 0.407 0.000 0.986 350 G HN 0.890 nan 8.290 nan 0.000 0.494 351 E N -1.488 118.876 120.200 0.274 0.000 2.299 351 E HA 0.025 4.381 4.350 0.010 0.000 0.193 351 E C 0.435 177.112 176.600 0.128 0.000 0.998 351 E CA 0.159 56.661 56.400 0.170 0.000 0.851 351 E CB 0.405 30.180 29.700 0.125 0.000 0.795 351 E HN 0.068 nan 8.360 nan 0.000 0.492 352 V N 1.933 121.937 119.914 0.150 0.000 2.539 352 V HA 0.059 4.185 4.120 0.010 0.000 0.292 352 V C 0.395 176.556 176.094 0.111 0.000 1.045 352 V CA -0.402 61.967 62.300 0.115 0.000 0.945 352 V CB 1.692 33.587 31.823 0.119 0.000 0.993 352 V HN 0.062 nan 8.190 nan 0.000 0.464 353 T N 5.463 120.066 114.554 0.082 0.000 2.905 353 T HA -0.010 4.346 4.350 0.010 0.000 0.299 353 T C 0.895 175.642 174.700 0.078 0.000 1.024 353 T CA 0.439 62.582 62.100 0.072 0.000 1.151 353 T CB -0.311 68.589 68.868 0.053 0.000 0.987 353 T HN 0.854 nan 8.240 nan 0.000 0.535 354 N N 1.070 119.815 118.700 0.076 0.000 2.714 354 N HA -0.178 4.568 4.740 0.010 0.000 0.250 354 N C -0.154 175.416 175.510 0.099 0.000 1.117 354 N CA 0.957 54.052 53.050 0.075 0.000 0.719 354 N CB -0.839 37.684 38.487 0.059 0.000 1.081 354 N HN 0.861 nan 8.380 nan 0.000 0.557 355 Q N 0.336 120.212 119.800 0.128 0.000 2.356 355 Q HA 0.607 4.952 4.340 0.010 0.000 0.270 355 Q C -0.621 175.502 176.000 0.205 0.000 1.058 355 Q CA -0.553 55.351 55.803 0.168 0.000 0.802 355 Q CB 1.647 30.497 28.738 0.187 0.000 1.303 355 Q HN 0.279 nan 8.270 nan 0.000 0.444 356 S N 2.353 118.192 115.700 0.233 0.000 2.704 356 S HA 0.887 5.363 4.470 0.010 0.000 0.296 356 S C -0.869 173.904 174.600 0.288 0.000 1.138 356 S CA -0.706 57.628 58.200 0.223 0.000 0.875 356 S CB 1.157 64.454 63.200 0.161 0.000 1.151 356 S HN 0.648 nan 8.310 nan 0.000 0.500 357 F N -1.374 118.591 119.950 0.024 0.000 2.664 357 F HA 0.878 5.411 4.527 0.010 0.000 0.317 357 F C -0.727 174.884 175.800 -0.316 0.000 1.108 357 F CA -1.298 56.570 58.000 -0.219 0.000 0.957 357 F CB 1.343 39.961 39.000 -0.637 0.000 1.365 357 F HN 0.959 nan 8.300 nan 0.000 0.475 358 R N 1.886 122.173 120.500 -0.356 0.000 2.807 358 R HA 0.847 5.193 4.340 0.010 0.000 0.276 358 R C -1.537 174.505 176.300 -0.430 0.000 0.979 358 R CA -0.952 54.694 56.100 -0.756 0.000 0.928 358 R CB 2.541 32.010 30.300 -1.385 0.000 1.191 358 R HN 1.001 nan 8.270 nan 0.000 0.471 359 I N -0.821 119.437 120.570 -0.520 0.000 2.433 359 I HA 0.534 4.710 4.170 0.010 0.000 0.292 359 I C -1.106 174.884 176.117 -0.211 0.000 1.001 359 I CA -0.709 60.331 61.300 -0.433 0.000 1.119 359 I CB 2.556 39.969 38.000 -0.978 0.000 1.289 359 I HN 0.516 nan 8.210 nan 0.000 0.438 360 T N 7.474 122.057 114.554 0.048 0.000 2.812 360 T HA 0.626 4.982 4.350 0.010 0.000 0.282 360 T C -0.131 174.695 174.700 0.211 0.000 0.990 360 T CA -0.441 61.708 62.100 0.081 0.000 0.960 360 T CB 1.418 70.300 68.868 0.023 0.000 0.948 360 T HN 0.650 nan 8.240 nan 0.000 0.438 361 I N 0.816 121.502 120.570 0.193 0.000 2.750 361 I HA 0.741 4.917 4.170 0.010 0.000 0.308 361 I C -0.912 175.305 176.117 0.166 0.000 1.016 361 I CA -1.375 60.023 61.300 0.163 0.000 1.098 361 I CB 1.305 39.436 38.000 0.219 0.000 1.279 361 I HN 0.410 nan 8.210 nan 0.000 0.454 362 L N 2.503 123.772 121.223 0.077 0.000 2.331 362 L HA 0.537 4.883 4.340 0.010 0.000 0.268 362 L C -1.582 175.161 176.870 -0.212 0.000 1.015 362 L CA -1.751 53.102 54.840 0.022 0.000 0.807 362 L CB 1.335 43.364 42.059 -0.050 0.000 1.293 362 L HN 0.420 nan 8.230 nan 0.000 0.451 363 P HA -0.138 nan 4.420 nan 0.000 0.222 363 P C 0.888 177.879 177.300 -0.515 0.000 1.147 363 P CA 1.060 63.555 63.100 -1.008 0.000 0.790 363 P CB 0.288 31.762 31.700 -0.377 0.000 0.780 364 Q N -0.534 118.979 119.800 -0.480 0.000 2.364 364 Q HA -0.159 4.187 4.340 0.010 0.000 0.209 364 Q C 2.124 177.986 176.000 -0.231 0.000 0.977 364 Q CA 1.435 56.902 55.803 -0.560 0.000 0.885 364 Q CB -0.406 27.903 28.738 -0.716 0.000 0.941 364 Q HN 0.307 nan 8.270 nan 0.000 0.464 365 Q N -1.793 117.903 119.800 -0.175 0.000 2.287 365 Q HA -0.013 4.333 4.340 0.010 0.000 0.201 365 Q C 1.207 177.228 176.000 0.035 0.000 0.946 365 Q CA 0.877 56.657 55.803 -0.039 0.000 0.868 365 Q CB 0.011 28.756 28.738 0.011 0.000 0.967 365 Q HN 0.667 nan 8.270 nan 0.000 0.516 366 Y N -1.159 119.159 120.300 0.029 0.000 2.529 366 Y HA 0.380 4.936 4.550 0.010 0.000 0.290 366 Y C -0.220 175.683 175.900 0.006 0.000 1.177 366 Y CA -0.233 57.864 58.100 -0.004 0.000 1.305 366 Y CB -0.126 38.324 38.460 -0.018 0.000 1.047 366 Y HN -0.163 nan 8.280 nan 0.000 0.522 367 L N 2.988 124.209 121.223 -0.002 0.000 2.280 367 L HA 0.448 4.793 4.340 0.010 0.000 0.287 367 L C -0.051 176.972 176.870 0.255 0.000 1.023 367 L CA -0.719 54.185 54.840 0.107 0.000 0.819 367 L CB 1.493 43.462 42.059 -0.150 0.000 1.212 367 L HN 0.095 nan 8.230 nan 0.000 0.420 368 R N 5.260 125.928 120.500 0.280 0.000 2.221 368 R HA 0.367 4.713 4.340 0.010 0.000 0.327 368 R C -2.455 174.023 176.300 0.296 0.000 1.033 368 R CA -1.503 54.744 56.100 0.244 0.000 0.887 368 R CB 1.094 31.479 30.300 0.141 0.000 1.057 368 R HN 0.228 nan 8.270 nan 0.000 0.455 369 P HA -0.027 nan 4.420 nan 0.000 0.268 369 P C -1.123 176.170 177.300 -0.011 0.000 1.204 369 P CA -0.163 62.960 63.100 0.037 0.000 0.768 369 P CB 0.991 32.726 31.700 0.058 0.000 0.842 370 V N -0.289 119.574 119.914 -0.085 0.000 3.049 370 V HA 0.630 4.756 4.120 0.010 0.000 0.309 370 V C -0.427 175.631 176.094 -0.060 0.000 1.148 370 V CA -1.364 60.913 62.300 -0.038 0.000 0.990 370 V CB 2.120 33.943 31.823 -0.000 0.000 1.039 370 V HN 0.212 nan 8.190 nan 0.000 0.430 371 E N 1.756 121.939 120.200 -0.029 0.000 2.354 371 E HA 0.292 4.648 4.350 0.010 0.000 0.269 371 E C -0.466 176.118 176.600 -0.027 0.000 1.036 371 E CA 0.063 56.448 56.400 -0.025 0.000 0.876 371 E CB 1.032 30.725 29.700 -0.011 0.000 1.009 371 E HN 0.899 nan 8.360 nan 0.000 0.416 372 D N 2.428 122.811 120.400 -0.029 0.000 2.414 372 D HA -0.029 4.617 4.640 0.010 0.000 0.242 372 D C 0.849 177.139 176.300 -0.017 0.000 1.129 372 D CA -0.126 53.859 54.000 -0.026 0.000 0.885 372 D CB 1.158 41.942 40.800 -0.027 0.000 1.198 372 D HN 0.258 nan 8.370 nan 0.000 0.437 373 V N 3.039 122.944 119.914 -0.014 0.000 2.546 373 V HA -0.205 3.921 4.120 0.010 0.000 0.254 373 V C 1.805 177.894 176.094 -0.009 0.000 1.076 373 V CA 2.250 64.544 62.300 -0.009 0.000 1.087 373 V CB -0.779 31.040 31.823 -0.006 0.000 0.674 373 V HN 0.690 nan 8.190 nan 0.000 0.470 374 A N -0.538 122.275 122.820 -0.012 0.000 2.507 374 A HA 0.299 4.625 4.320 0.010 0.000 0.270 374 A C 1.419 178.997 177.584 -0.009 0.000 1.318 374 A CA 0.713 52.744 52.037 -0.010 0.000 0.924 374 A CB -0.670 18.324 19.000 -0.011 0.000 1.061 374 A HN 0.833 nan 8.150 nan 0.000 0.516 375 T N -1.528 113.020 114.554 -0.010 0.000 3.854 375 T HA -0.305 4.051 4.350 0.010 0.000 0.343 375 T C 0.850 175.546 174.700 -0.008 0.000 0.767 375 T CA 0.981 63.076 62.100 -0.008 0.000 1.840 375 T CB -2.956 65.907 68.868 -0.007 0.000 1.922 375 T HN 1.705 nan 8.240 nan 0.000 0.770 376 S N 0.527 116.222 115.700 -0.009 0.000 2.695 376 S HA 0.078 4.554 4.470 0.010 0.000 0.250 376 S C 1.046 175.644 174.600 -0.004 0.000 1.355 376 S CA 0.152 58.348 58.200 -0.006 0.000 0.965 376 S CB 0.290 63.486 63.200 -0.007 0.000 0.987 376 S HN 0.641 nan 8.310 nan 0.000 0.576 377 Q N 0.031 119.832 119.800 0.001 0.000 2.247 377 Q HA 0.225 4.570 4.340 0.010 0.000 0.204 377 Q C -0.778 175.232 176.000 0.017 0.000 0.872 377 Q CA -0.265 55.541 55.803 0.005 0.000 0.951 377 Q CB 0.144 28.885 28.738 0.005 0.000 1.099 377 Q HN 0.573 nan 8.270 nan 0.000 0.501 378 D N 1.320 121.730 120.400 0.017 0.000 2.357 378 D HA 0.072 4.718 4.640 0.010 0.000 0.242 378 D C -0.516 175.804 176.300 0.033 0.000 1.153 378 D CA 0.273 54.295 54.000 0.038 0.000 0.918 378 D CB 0.751 41.563 40.800 0.021 0.000 1.181 378 D HN -0.092 nan 8.370 nan 0.000 0.435 379 D N 0.544 120.996 120.400 0.087 0.000 2.329 379 D HA 0.273 4.919 4.640 0.010 0.000 0.232 379 D C -0.482 175.811 176.300 -0.012 0.000 1.088 379 D CA -0.187 53.840 54.000 0.044 0.000 0.835 379 D CB 0.577 41.495 40.800 0.198 0.000 1.078 379 D HN 0.170 nan 8.370 nan 0.000 0.495 380 c N 2.608 121.025 118.600 -0.305 0.000 2.667 380 c HA 0.726 5.302 4.570 0.010 0.000 0.323 380 c C -0.719 172.991 174.090 -0.633 0.000 1.214 380 c CA -0.781 55.383 56.329 -0.276 0.000 1.721 380 c CB 0.401 42.838 42.510 -0.123 0.000 2.275 380 c HN 0.557 nan 8.230 nan 0.000 0.491 381 Y N -0.489 119.887 120.300 0.127 0.000 2.609 381 Y HA 0.549 5.105 4.550 0.010 0.000 0.336 381 Y C -0.184 175.831 175.900 0.192 0.000 1.129 381 Y CA -0.995 57.204 58.100 0.166 0.000 1.040 381 Y CB 1.225 39.813 38.460 0.213 0.000 1.310 381 Y HN 0.452 nan 8.280 nan 0.000 0.460 382 K N 0.976 121.579 120.400 0.337 0.000 2.259 382 K HA 0.424 4.750 4.320 0.010 0.000 0.249 382 K C -1.497 175.228 176.600 0.209 0.000 0.942 382 K CA -0.960 55.473 56.287 0.244 0.000 0.816 382 K CB 1.933 34.513 32.500 0.135 0.000 1.155 382 K HN 0.531 nan 8.250 nan 0.000 0.428 383 F N 2.009 121.807 119.950 -0.253 0.000 2.502 383 F HA 0.159 4.693 4.527 0.010 0.000 0.371 383 F C 0.367 176.122 175.800 -0.074 0.000 1.083 383 F CA -0.469 57.322 58.000 -0.348 0.000 1.174 383 F CB 0.480 38.888 39.000 -0.987 0.000 1.096 383 F HN 0.599 nan 8.300 nan 0.000 0.545 384 A N 8.128 130.787 122.820 -0.269 0.000 2.833 384 A HA 0.434 4.760 4.320 0.010 0.000 0.293 384 A C -0.051 177.333 177.584 -0.332 0.000 1.338 384 A CA -0.270 51.645 52.037 -0.204 0.000 0.959 384 A CB -1.064 17.921 19.000 -0.026 0.000 1.094 384 A HN 0.630 nan 8.150 nan 0.000 0.569 385 I N 1.082 121.227 120.570 -0.709 0.000 2.465 385 I HA 0.436 4.612 4.170 0.010 0.000 0.291 385 I C -0.076 175.968 176.117 -0.122 0.000 1.014 385 I CA -0.387 60.647 61.300 -0.443 0.000 1.093 385 I CB 2.345 39.979 38.000 -0.610 0.000 1.267 385 I HN 0.328 nan 8.210 nan 0.000 0.431 386 S N 4.167 119.826 115.700 -0.069 0.000 2.638 386 S HA 0.531 5.007 4.470 0.010 0.000 0.274 386 S C -0.975 173.273 174.600 -0.585 0.000 1.157 386 S CA -1.017 56.981 58.200 -0.337 0.000 0.826 386 S CB 1.861 64.931 63.200 -0.217 0.000 1.139 386 S HN 0.642 nan 8.310 nan 0.000 0.474 387 Q N 0.402 119.596 119.800 -1.009 0.000 2.312 387 Q HA 0.744 5.090 4.340 0.010 0.000 0.236 387 Q C -0.409 175.433 176.000 -0.263 0.000 0.965 387 Q CA -0.586 54.842 55.803 -0.625 0.000 0.894 387 Q CB 1.220 29.585 28.738 -0.622 0.000 1.225 387 Q HN 0.631 nan 8.270 nan 0.000 0.478 388 S N 0.020 115.640 115.700 -0.134 0.000 2.569 388 S HA 0.420 4.896 4.470 0.010 0.000 0.280 388 S C -0.294 174.267 174.600 -0.066 0.000 1.111 388 S CA -0.206 57.939 58.200 -0.091 0.000 0.887 388 S CB 1.726 64.878 63.200 -0.080 0.000 1.095 388 S HN 0.781 nan 8.310 nan 0.000 0.476 389 S N 0.762 116.417 115.700 -0.074 0.000 2.629 389 S HA 0.148 4.624 4.470 0.010 0.000 0.236 389 S C 0.706 175.221 174.600 -0.141 0.000 1.010 389 S CA 0.421 58.575 58.200 -0.077 0.000 0.981 389 S CB -0.115 63.059 63.200 -0.043 0.000 0.919 389 S HN 0.888 nan 8.310 nan 0.000 0.514 390 T N -1.763 112.704 114.554 -0.144 0.000 3.252 390 T HA 0.628 4.984 4.350 0.010 0.000 0.286 390 T C 0.847 175.424 174.700 -0.205 0.000 1.013 390 T CA 0.059 62.053 62.100 -0.176 0.000 0.914 390 T CB 0.074 68.861 68.868 -0.134 0.000 1.131 390 T HN 1.280 nan 8.240 nan 0.000 0.529 391 G N 1.001 109.682 108.800 -0.198 0.000 2.655 391 G HA2 -0.005 3.961 3.960 0.010 0.000 0.680 391 G HA3 -0.005 3.961 3.960 0.010 0.000 0.680 391 G C -0.507 174.342 174.900 -0.085 0.000 1.302 391 G CA -0.674 44.335 45.100 -0.151 0.000 0.872 391 G HN 0.443 nan 8.290 nan 0.000 0.540 392 T N 0.071 114.600 114.554 -0.042 0.000 2.884 392 T HA 0.505 4.861 4.350 0.010 0.000 0.298 392 T C 0.310 174.984 174.700 -0.044 0.000 0.998 392 T CA 0.157 62.247 62.100 -0.018 0.000 1.124 392 T CB 1.304 70.181 68.868 0.015 0.000 0.931 392 T HN 1.156 nan 8.240 nan 0.000 0.531 393 V N 4.964 124.857 119.914 -0.033 0.000 2.443 393 V HA 0.325 4.451 4.120 0.010 0.000 0.293 393 V C -0.067 176.033 176.094 0.009 0.000 1.021 393 V CA -0.733 61.550 62.300 -0.029 0.000 0.848 393 V CB 1.503 33.299 31.823 -0.045 0.000 0.998 393 V HN 0.898 nan 8.190 nan 0.000 0.424 394 M N 4.553 124.176 119.600 0.038 0.000 2.497 394 M HA 0.377 4.863 4.480 0.010 0.000 0.336 394 M C 0.989 177.344 176.300 0.092 0.000 1.378 394 M CA 0.138 55.480 55.300 0.070 0.000 1.375 394 M CB 0.513 33.172 32.600 0.098 0.000 1.337 394 M HN 0.808 nan 8.290 nan 0.000 0.461 395 G N 1.039 109.883 108.800 0.074 0.000 2.508 395 G HA2 0.457 4.423 3.960 0.010 0.000 0.278 395 G HA3 0.457 4.423 3.960 0.010 0.000 0.278 395 G C 0.882 175.845 174.900 0.105 0.000 1.389 395 G CA -0.021 45.127 45.100 0.078 0.000 1.050 395 G HN 0.727 nan 8.290 nan 0.000 0.522 396 A N -1.099 121.787 122.820 0.110 0.000 1.940 396 A HA -0.051 4.275 4.320 0.010 0.000 0.219 396 A C 2.587 180.249 177.584 0.129 0.000 1.176 396 A CA 2.966 55.085 52.037 0.137 0.000 0.631 396 A CB -0.969 18.158 19.000 0.213 0.000 0.814 396 A HN 1.348 nan 8.150 nan 0.000 0.446 397 V N -2.188 117.795 119.914 0.115 0.000 2.594 397 V HA -0.168 3.958 4.120 0.010 0.000 0.253 397 V C 2.036 178.197 176.094 0.112 0.000 1.069 397 V CA 1.672 64.034 62.300 0.104 0.000 1.082 397 V CB -0.850 31.027 31.823 0.091 0.000 0.680 397 V HN 0.405 nan 8.190 nan 0.000 0.469 398 I N -0.086 120.567 120.570 0.140 0.000 2.333 398 I HA -0.041 4.135 4.170 0.010 0.000 0.246 398 I C 2.663 178.952 176.117 0.287 0.000 1.106 398 I CA 1.630 63.058 61.300 0.213 0.000 1.411 398 I CB -1.024 37.099 38.000 0.206 0.000 1.082 398 I HN 0.316 nan 8.210 nan 0.000 0.420 399 M N 0.184 119.920 119.600 0.227 0.000 2.279 399 M HA -0.195 4.291 4.480 0.010 0.000 0.264 399 M C 1.872 178.239 176.300 0.112 0.000 1.062 399 M CA 1.429 56.862 55.300 0.221 0.000 1.099 399 M CB -0.516 32.164 32.600 0.133 0.000 1.394 399 M HN 0.224 nan 8.290 nan 0.000 0.426 400 E N 0.034 120.259 120.200 0.040 0.000 2.333 400 E HA -0.117 4.239 4.350 0.010 0.000 0.198 400 E C 1.974 178.511 176.600 -0.104 0.000 1.007 400 E CA 0.835 57.216 56.400 -0.032 0.000 0.845 400 E CB -0.159 29.542 29.700 0.001 0.000 0.766 400 E HN 0.626 nan 8.360 nan 0.000 0.507 401 G N -0.253 108.391 108.800 -0.260 0.000 2.777 401 G HA2 0.050 4.016 3.960 0.010 0.000 0.211 401 G HA3 0.050 4.016 3.960 0.010 0.000 0.211 401 G C 0.162 174.404 174.900 -1.097 0.000 1.149 401 G CA 0.008 44.656 45.100 -0.753 0.000 0.785 401 G HN -0.001 nan 8.290 nan 0.000 0.536 402 F N -2.399 117.590 119.950 0.066 0.000 2.629 402 F HA 0.485 5.018 4.527 0.010 0.000 0.316 402 F C -0.972 174.893 175.800 0.109 0.000 1.081 402 F CA -1.767 56.288 58.000 0.092 0.000 0.954 402 F CB 1.440 40.541 39.000 0.169 0.000 1.337 402 F HN -0.111 nan 8.300 nan 0.000 0.474 403 Y N 2.186 122.563 120.300 0.128 0.000 2.350 403 Y HA 0.651 5.207 4.550 0.010 0.000 0.340 403 Y C -0.995 174.799 175.900 -0.177 0.000 1.006 403 Y CA -1.519 56.568 58.100 -0.022 0.000 1.166 403 Y CB 0.799 39.249 38.460 -0.017 0.000 1.168 403 Y HN 0.301 nan 8.280 nan 0.000 0.502 404 V N 7.453 127.109 119.914 -0.429 0.000 2.384 404 V HA 0.360 4.486 4.120 0.010 0.000 0.287 404 V C -0.612 174.921 176.094 -0.935 0.000 1.020 404 V CA -1.027 60.789 62.300 -0.806 0.000 0.850 404 V CB 1.305 32.709 31.823 -0.698 0.000 0.987 404 V HN 0.552 nan 8.190 nan 0.000 0.436 405 V N 5.636 124.922 119.914 -1.048 0.000 2.350 405 V HA 0.411 4.537 4.120 0.010 0.000 0.276 405 V C -0.400 175.185 176.094 -0.847 0.000 1.028 405 V CA -0.259 61.553 62.300 -0.813 0.000 0.860 405 V CB 0.990 32.451 31.823 -0.603 0.000 0.990 405 V HN 0.715 nan 8.190 nan 0.000 0.453 406 F N 2.914 122.340 119.950 -0.873 0.000 2.384 406 F HA 0.290 4.823 4.527 0.011 0.000 0.359 406 F C 0.774 176.197 175.800 -0.628 0.000 1.143 406 F CA -0.456 56.965 58.000 -0.963 0.000 1.216 406 F CB 0.523 38.405 39.000 -1.864 0.000 1.512 406 F HN 0.424 nan 8.300 nan 0.000 0.573 407 D N 2.972 123.244 120.400 -0.214 0.000 2.517 407 D HA 0.109 4.755 4.640 0.010 0.000 0.220 407 D C 1.395 177.710 176.300 0.024 0.000 1.158 407 D CA 0.087 54.036 54.000 -0.084 0.000 0.992 407 D CB 0.282 41.041 40.800 -0.068 0.000 1.058 407 D HN 0.437 nan 8.370 nan 0.000 0.516 408 R N 1.615 122.162 120.500 0.078 0.000 2.096 408 R HA -0.091 4.255 4.340 0.010 0.000 0.235 408 R C 2.119 178.526 176.300 0.179 0.000 1.127 408 R CA 1.388 57.626 56.100 0.230 0.000 0.968 408 R CB -0.034 30.430 30.300 0.274 0.000 0.861 408 R HN 0.361 nan 8.270 nan 0.000 0.440 409 A N 1.166 124.059 122.820 0.122 0.000 1.940 409 A HA -0.162 4.164 4.320 0.010 0.000 0.219 409 A C 1.725 179.337 177.584 0.048 0.000 1.176 409 A CA 1.355 53.444 52.037 0.087 0.000 0.631 409 A CB -0.198 18.842 19.000 0.066 0.000 0.814 409 A HN 0.232 nan 8.150 nan 0.000 0.446 410 R N -1.645 118.864 120.500 0.015 0.000 2.468 410 R HA 0.222 4.568 4.340 0.010 0.000 0.280 410 R C -0.048 176.254 176.300 0.004 0.000 0.963 410 R CA 0.129 56.216 56.100 -0.021 0.000 1.083 410 R CB 0.107 30.345 30.300 -0.104 0.000 1.200 410 R HN 0.461 nan 8.270 nan 0.000 0.541 411 K N 2.110 122.548 120.400 0.063 0.000 3.451 411 K HA -0.236 4.090 4.320 0.010 0.000 0.273 411 K C -1.103 175.556 176.600 0.099 0.000 0.944 411 K CA 0.821 57.169 56.287 0.101 0.000 0.734 411 K CB -0.642 31.897 32.500 0.065 0.000 1.437 411 K HN 0.463 nan 8.250 nan 0.000 0.454 412 R N -0.097 120.460 120.500 0.094 0.000 2.710 412 R HA 0.610 4.956 4.340 0.010 0.000 0.270 412 R C -0.962 175.394 176.300 0.093 0.000 1.021 412 R CA -1.160 55.009 56.100 0.115 0.000 0.889 412 R CB 1.116 31.459 30.300 0.071 0.000 1.243 412 R HN 0.072 nan 8.270 nan 0.000 0.464 413 I N 1.129 121.756 120.570 0.095 0.000 2.436 413 I HA 0.466 4.642 4.170 0.010 0.000 0.289 413 I C 0.076 176.075 176.117 -0.197 0.000 1.010 413 I CA -0.886 60.290 61.300 -0.207 0.000 1.098 413 I CB 2.314 40.108 38.000 -0.343 0.000 1.266 413 I HN 0.875 nan 8.210 nan 0.000 0.434 414 G N 5.148 113.600 108.800 -0.580 0.000 2.389 414 G HA2 0.734 4.700 3.960 0.010 0.000 0.328 414 G HA3 0.734 4.700 3.960 0.010 0.000 0.328 414 G C -1.331 173.007 174.900 -0.936 0.000 1.133 414 G CA -0.228 44.279 45.100 -0.989 0.000 0.891 414 G HN 0.333 nan 8.290 nan 0.000 0.485 415 F N 0.219 119.825 119.950 -0.574 0.000 2.556 415 F HA 0.733 5.266 4.527 0.010 0.000 0.314 415 F C 0.369 176.007 175.800 -0.271 0.000 1.106 415 F CA -0.572 57.209 58.000 -0.365 0.000 0.911 415 F CB 2.757 41.579 39.000 -0.297 0.000 1.190 415 F HN 0.727 nan 8.300 nan 0.000 0.448 416 A N 1.450 124.311 122.820 0.068 0.000 2.572 416 A HA 0.753 5.079 4.320 0.010 0.000 0.295 416 A C -1.418 176.387 177.584 0.368 0.000 1.072 416 A CA -0.853 51.271 52.037 0.145 0.000 0.691 416 A CB 1.172 20.105 19.000 -0.110 0.000 1.291 416 A HN 0.466 nan 8.150 nan 0.000 0.404 417 V N 1.716 121.826 119.914 0.328 0.000 2.540 417 V HA 0.205 4.331 4.120 0.010 0.000 0.297 417 V C 1.211 177.414 176.094 0.182 0.000 1.024 417 V CA 0.495 62.904 62.300 0.182 0.000 1.105 417 V CB 1.092 32.953 31.823 0.064 0.000 0.938 417 V HN 0.922 nan 8.190 nan 0.000 0.482 418 S N 4.129 119.872 115.700 0.071 0.000 2.548 418 S HA 0.374 4.850 4.470 0.010 0.000 0.277 418 S C 1.303 176.016 174.600 0.189 0.000 1.315 418 S CA -0.145 58.139 58.200 0.140 0.000 1.050 418 S CB 1.254 64.497 63.200 0.071 0.000 0.918 418 S HN 0.991 nan 8.310 nan 0.000 0.497 419 A N 3.213 126.094 122.820 0.103 0.000 2.121 419 A HA -0.035 4.291 4.320 0.010 0.000 0.218 419 A C 1.807 179.411 177.584 0.034 0.000 1.154 419 A CA 1.259 53.330 52.037 0.058 0.000 0.679 419 A CB -1.061 17.931 19.000 -0.014 0.000 0.795 419 A HN 1.239 nan 8.150 nan 0.000 0.458 420 c N -0.844 117.775 118.600 0.031 0.000 2.881 420 c HA 0.385 4.961 4.570 0.010 0.000 0.290 420 c C 0.780 174.863 174.090 -0.012 0.000 1.362 420 c CA -0.414 55.907 56.329 -0.014 0.000 1.757 420 c CB -1.973 40.518 42.510 -0.031 0.000 2.265 420 c HN 0.653 nan 8.230 nan 0.000 0.600 421 H N 0.458 119.500 119.070 -0.047 0.000 2.707 421 H HA 0.501 5.063 4.556 0.010 0.000 0.359 421 H C -0.741 174.571 175.328 -0.027 0.000 1.113 421 H CA -0.064 55.937 56.048 -0.079 0.000 1.422 421 H CB 0.908 30.576 29.762 -0.156 0.000 1.443 421 H HN 0.171 nan 8.280 nan 0.000 0.591 422 V N 6.089 125.922 119.914 -0.134 0.000 2.530 422 V HA 0.186 4.312 4.120 0.010 0.000 0.282 422 V C 0.646 176.588 176.094 -0.254 0.000 1.048 422 V CA 0.011 62.154 62.300 -0.261 0.000 0.997 422 V CB 0.413 32.108 31.823 -0.214 0.000 0.987 422 V HN 1.052 nan 8.190 nan 0.000 0.477 423 H N 2.437 121.278 119.070 -0.382 0.000 2.950 423 H HA 0.649 5.211 4.556 0.010 0.000 0.272 423 H C -1.501 173.624 175.328 -0.339 0.000 1.495 423 H CA -0.823 55.024 56.048 -0.335 0.000 1.183 423 H CB 1.729 31.351 29.762 -0.233 0.000 1.867 423 H HN 0.633 nan 8.280 nan 0.000 0.597 424 D N -1.469 118.863 120.400 -0.113 0.000 2.727 424 D HA 0.112 4.758 4.640 0.010 0.000 0.264 424 D C 0.885 177.166 176.300 -0.031 0.000 1.101 424 D CA -0.410 53.495 54.000 -0.158 0.000 1.122 424 D CB 0.872 41.598 40.800 -0.122 0.000 1.390 424 D HN 0.735 nan 8.370 nan 0.000 0.606 425 E N -0.879 119.160 120.200 -0.267 0.000 2.418 425 E HA -0.043 4.313 4.350 0.010 0.000 0.197 425 E C 0.745 177.096 176.600 -0.414 0.000 1.026 425 E CA 0.716 56.880 56.400 -0.394 0.000 0.862 425 E CB -0.439 28.886 29.700 -0.626 0.000 0.799 425 E HN 0.487 nan 8.360 nan 0.000 0.518 426 F N 0.628 120.616 119.950 0.063 0.000 2.622 426 F HA 0.354 4.887 4.527 0.010 0.000 0.288 426 F C 1.177 177.006 175.800 0.047 0.000 1.120 426 F CA -0.342 57.690 58.000 0.052 0.000 1.423 426 F CB 0.547 39.580 39.000 0.056 0.000 1.127 426 F HN -0.234 nan 8.300 nan 0.000 0.588 427 R N -0.742 119.877 120.500 0.198 0.000 2.771 427 R HA 0.560 4.906 4.340 0.010 0.000 0.274 427 R C -0.997 175.346 176.300 0.072 0.000 0.987 427 R CA -0.596 55.581 56.100 0.128 0.000 0.908 427 R CB 2.238 32.620 30.300 0.137 0.000 1.213 427 R HN -0.188 nan 8.270 nan 0.000 0.468 428 T N -0.241 114.336 114.554 0.037 0.000 2.896 428 T HA 0.652 5.008 4.350 0.010 0.000 0.297 428 T C -0.819 173.893 174.700 0.019 0.000 1.108 428 T CA -0.396 61.729 62.100 0.041 0.000 1.004 428 T CB 1.619 70.431 68.868 -0.093 0.000 1.159 428 T HN 0.675 nan 8.240 nan 0.000 0.499 429 A N 1.568 124.319 122.820 -0.115 0.000 2.386 429 A HA 0.784 5.110 4.320 0.010 0.000 0.246 429 A C 0.382 177.871 177.584 -0.158 0.000 1.089 429 A CA 0.164 52.025 52.037 -0.294 0.000 0.790 429 A CB -0.353 18.162 19.000 -0.808 0.000 1.042 429 A HN 1.516 nan 8.150 nan 0.000 0.497 430 A N -0.412 122.422 122.820 0.023 0.000 2.587 430 A HA 0.655 4.981 4.320 0.010 0.000 0.293 430 A C -1.336 176.345 177.584 0.162 0.000 1.087 430 A CA -0.399 51.686 52.037 0.079 0.000 0.692 430 A CB 1.495 20.518 19.000 0.039 0.000 1.291 430 A HN 1.430 nan 8.150 nan 0.000 0.407 431 V N 1.655 121.640 119.914 0.118 0.000 2.488 431 V HA 0.517 4.643 4.120 0.010 0.000 0.293 431 V C -0.623 175.452 176.094 -0.032 0.000 1.027 431 V CA -0.264 62.071 62.300 0.058 0.000 0.862 431 V CB 1.247 33.163 31.823 0.155 0.000 1.008 431 V HN 0.966 nan 8.190 nan 0.000 0.428 432 E N 2.291 122.379 120.200 -0.187 0.000 2.367 432 E HA 0.884 5.240 4.350 0.010 0.000 0.273 432 E C -0.073 176.153 176.600 -0.623 0.000 0.903 432 E CA -0.712 55.523 56.400 -0.274 0.000 0.764 432 E CB 2.964 32.638 29.700 -0.044 0.000 1.252 432 E HN 0.887 nan 8.360 nan 0.000 0.446 433 G N 1.260 109.539 108.800 -0.869 0.000 2.349 433 G HA2 0.401 4.367 3.960 0.010 0.000 0.294 433 G HA3 0.401 4.367 3.960 0.010 0.000 0.294 433 G C -2.990 171.518 174.900 -0.653 0.000 1.380 433 G CA -0.757 43.614 45.100 -1.214 0.000 0.811 433 G HN 0.372 nan 8.290 nan 0.000 0.519 434 P HA 0.792 nan 4.420 nan 0.000 0.283 434 P C -1.532 175.370 177.300 -0.664 0.000 1.278 434 P CA -0.604 62.239 63.100 -0.429 0.000 0.834 434 P CB 1.535 33.269 31.700 0.058 0.000 1.150 435 F N -1.345 118.615 119.950 0.016 0.000 2.565 435 F HA 0.285 4.818 4.527 0.010 0.000 0.313 435 F C 0.124 175.957 175.800 0.055 0.000 1.091 435 F CA -1.145 56.886 58.000 0.051 0.000 0.915 435 F CB 1.973 41.041 39.000 0.112 0.000 1.208 435 F HN -0.089 nan 8.300 nan 0.000 0.453 436 V N 2.253 122.291 119.914 0.206 0.000 2.470 436 V HA 0.344 4.470 4.120 0.010 0.000 0.276 436 V C -0.191 175.971 176.094 0.114 0.000 1.040 436 V CA 0.198 62.576 62.300 0.130 0.000 1.008 436 V CB 0.707 32.582 31.823 0.088 0.000 0.990 436 V HN 0.823 nan 8.190 nan 0.000 0.477 437 T N 6.667 121.276 114.554 0.092 0.000 2.928 437 T HA 0.580 4.936 4.350 0.010 0.000 0.296 437 T C -0.478 174.248 174.700 0.042 0.000 1.000 437 T CA -0.460 61.671 62.100 0.051 0.000 0.989 437 T CB 1.170 70.069 68.868 0.052 0.000 1.005 437 T HN 0.318 nan 8.240 nan 0.000 0.442 438 L N 1.936 123.173 121.223 0.023 0.000 2.375 438 L HA 0.492 4.838 4.340 0.010 0.000 0.268 438 L C 0.241 177.121 176.870 0.017 0.000 1.058 438 L CA -0.941 53.912 54.840 0.022 0.000 0.803 438 L CB 0.544 42.612 42.059 0.014 0.000 1.212 438 L HN 0.677 nan 8.230 nan 0.000 0.451 439 D N 1.533 121.944 120.400 0.019 0.000 2.702 439 D HA -0.225 4.421 4.640 0.010 0.000 0.233 439 D C 1.091 177.404 176.300 0.021 0.000 1.164 439 D CA 0.803 54.813 54.000 0.016 0.000 0.638 439 D CB -0.404 40.400 40.800 0.007 0.000 1.041 439 D HN 0.600 nan 8.370 nan 0.000 0.422 440 M N -0.514 119.104 119.600 0.031 0.000 2.296 440 M HA -0.126 4.360 4.480 0.010 0.000 0.265 440 M C 1.946 178.272 176.300 0.043 0.000 1.064 440 M CA 1.005 56.328 55.300 0.038 0.000 1.109 440 M CB 0.005 32.634 32.600 0.048 0.000 1.396 440 M HN -0.056 nan 8.290 nan 0.000 0.430 441 E N 0.783 121.007 120.200 0.039 0.000 2.204 441 E HA -0.168 4.188 4.350 0.010 0.000 0.195 441 E C 1.224 177.844 176.600 0.034 0.000 0.990 441 E CA 1.040 57.463 56.400 0.038 0.000 0.821 441 E CB -0.395 29.323 29.700 0.029 0.000 0.750 441 E HN 0.532 nan 8.360 nan 0.000 0.477 442 D N -0.213 120.202 120.400 0.026 0.000 2.371 442 D HA -0.065 4.581 4.640 0.010 0.000 0.221 442 D C 1.436 177.756 176.300 0.033 0.000 0.986 442 D CA 0.315 54.327 54.000 0.020 0.000 0.899 442 D CB -0.116 40.688 40.800 0.007 0.000 0.902 442 D HN 0.190 nan 8.370 nan 0.000 0.530 443 c N 0.734 119.363 118.600 0.048 0.000 2.514 443 c HA 0.186 4.762 4.570 0.010 0.000 0.271 443 c C 1.657 175.811 174.090 0.107 0.000 1.399 443 c CA -0.422 55.947 56.329 0.068 0.000 1.765 443 c CB -0.879 41.678 42.510 0.079 0.000 1.893 443 c HN 0.203 nan 8.230 nan 0.000 0.531 444 G N -0.716 108.145 108.800 0.102 0.000 2.406 444 G HA2 0.362 4.328 3.960 0.010 0.000 0.251 444 G HA3 0.362 4.328 3.960 0.010 0.000 0.251 444 G C -0.939 174.058 174.900 0.162 0.000 1.271 444 G CA 0.078 45.258 45.100 0.134 0.000 0.859 444 G HN 0.433 nan 8.290 nan 0.000 0.540 445 Y N 2.351 122.710 120.300 0.098 0.000 2.310 445 Y HA 0.435 4.991 4.550 0.010 0.000 0.326 445 Y C -0.081 175.876 175.900 0.094 0.000 1.151 445 Y CA -0.961 57.206 58.100 0.111 0.000 1.195 445 Y CB 1.225 39.793 38.460 0.179 0.000 1.210 445 Y HN 0.417 nan 8.280 nan 0.000 0.483 446 N N 6.532 124.790 118.700 -0.737 0.000 2.296 446 N HA 0.360 5.106 4.740 0.010 0.000 0.294 446 N C -0.611 174.463 175.510 -0.727 0.000 1.033 446 N CA -0.427 52.325 53.050 -0.497 0.000 0.839 446 N CB 2.013 40.345 38.487 -0.259 0.000 1.395 446 N HN 0.664 nan 8.380 nan 0.000 0.479 447 I N 0.000 120.380 120.570 -0.317 0.000 2.984 447 I HA 0.000 4.176 4.170 0.010 0.000 0.288 447 I CA 0.000 61.245 61.300 -0.092 0.000 1.566 447 I CB 0.000 38.036 38.000 0.060 0.000 1.214 447 I HN 0.000 nan 8.210 nan 0.000 0.494