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 2qp8_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 3.965 3.960 0.008 0.000 0.244 58 G C 0.000 174.917 174.900 0.028 0.000 0.946 58 G CA 0.000 45.138 45.100 0.064 0.000 0.502 59 S N 0.974 116.677 115.700 0.005 0.000 2.556 59 S HA 0.245 4.720 4.470 0.008 0.000 0.216 59 S C 0.162 174.457 174.600 -0.509 0.000 0.970 59 S CA 0.028 58.081 58.200 -0.245 0.000 0.912 59 S CB -0.114 62.880 63.200 -0.344 0.000 0.790 59 S HN 0.475 nan 8.310 nan 0.000 0.504 60 F N 0.428 120.402 119.950 0.040 0.000 2.739 60 F HA 0.332 4.864 4.527 0.008 0.000 0.345 60 F C 1.175 176.998 175.800 0.039 0.000 1.373 60 F CA -0.528 57.500 58.000 0.047 0.000 1.160 60 F CB -0.015 39.022 39.000 0.062 0.000 1.137 60 F HN -0.128 nan 8.300 nan 0.000 0.524 61 V N -0.089 119.888 119.914 0.105 0.000 2.453 61 V HA -0.314 3.810 4.120 0.008 0.000 0.252 61 V C 2.369 178.522 176.094 0.098 0.000 1.068 61 V CA 2.296 64.644 62.300 0.080 0.000 1.070 61 V CB -0.330 31.514 31.823 0.035 0.000 0.664 61 V HN 0.619 nan 8.190 nan 0.000 0.461 62 E N -0.494 119.779 120.200 0.123 0.000 2.268 62 E HA -0.159 4.196 4.350 0.008 0.000 0.195 62 E C 2.049 178.747 176.600 0.163 0.000 0.995 62 E CA 1.019 57.502 56.400 0.138 0.000 0.836 62 E CB -0.003 29.777 29.700 0.133 0.000 0.763 62 E HN 0.606 nan 8.360 nan 0.000 0.491 63 M N 0.030 119.732 119.600 0.171 0.000 2.461 63 M HA 0.115 4.599 4.480 0.008 0.000 0.255 63 M C 0.202 176.559 176.300 0.096 0.000 1.137 63 M CA -0.155 55.233 55.300 0.146 0.000 1.086 63 M CB 1.289 33.978 32.600 0.149 0.000 1.356 63 M HN -0.176 nan 8.290 nan 0.000 0.487 64 V N 2.929 122.897 119.914 0.090 0.000 2.673 64 V HA -0.082 4.042 4.120 0.008 0.000 0.303 64 V C 0.130 176.225 176.094 0.001 0.000 1.046 64 V CA 0.693 63.018 62.300 0.042 0.000 1.126 64 V CB 0.244 32.090 31.823 0.038 0.000 0.934 64 V HN 0.553 nan 8.190 nan 0.000 0.487 65 D N 2.796 123.185 120.400 -0.018 0.000 2.981 65 D HA -0.164 4.480 4.640 0.008 0.000 0.223 65 D C 0.855 177.111 176.300 -0.073 0.000 1.151 65 D CA 1.202 55.175 54.000 -0.046 0.000 0.827 65 D CB -1.195 39.575 40.800 -0.050 0.000 1.101 65 D HN 0.914 nan 8.370 nan 0.000 0.426 66 N N 0.088 118.760 118.700 -0.047 0.000 2.336 66 N HA -0.005 4.740 4.740 0.008 0.000 0.189 66 N C 0.452 175.933 175.510 -0.048 0.000 1.113 66 N CA 0.169 53.190 53.050 -0.048 0.000 0.858 66 N CB 0.188 38.705 38.487 0.050 0.000 0.970 66 N HN 0.345 nan 8.380 nan 0.000 0.471 67 L N 0.118 121.301 121.223 -0.066 0.000 2.344 67 L HA 0.548 4.893 4.340 0.008 0.000 0.272 67 L C 0.358 177.128 176.870 -0.166 0.000 1.035 67 L CA -0.879 53.899 54.840 -0.104 0.000 0.807 67 L CB 1.482 43.517 42.059 -0.040 0.000 1.237 67 L HN -0.064 nan 8.230 nan 0.000 0.442 68 R N 0.111 120.367 120.500 -0.406 0.000 2.836 68 R HA 0.828 5.173 4.340 0.008 0.000 0.269 68 R C -0.483 175.476 176.300 -0.569 0.000 1.010 68 R CA -0.482 55.327 56.100 -0.485 0.000 0.930 68 R CB 2.276 32.262 30.300 -0.524 0.000 1.218 68 R HN 0.863 nan 8.270 nan 0.000 0.473 69 G N 0.882 109.507 108.800 -0.291 0.000 2.318 69 G HA2 0.003 3.968 3.960 0.008 0.000 0.367 69 G HA3 0.003 3.968 3.960 0.008 0.000 0.367 69 G C -1.759 172.815 174.900 -0.545 0.000 1.260 69 G CA -0.469 44.460 45.100 -0.285 0.000 1.055 69 G HN 0.703 nan 8.290 nan 0.000 0.484 70 K N -2.344 117.581 120.400 -0.793 0.000 2.607 70 K HA 0.699 5.024 4.320 0.008 0.000 0.287 70 K C 1.222 177.498 176.600 -0.541 0.000 0.996 70 K CA 0.106 56.013 56.287 -0.632 0.000 0.876 70 K CB 1.181 33.549 32.500 -0.219 0.000 1.496 70 K HN 1.320 nan 8.250 nan 0.000 0.415 71 S N -0.033 115.589 115.700 -0.129 0.000 2.370 71 S HA -0.139 4.335 4.470 0.008 0.000 0.226 71 S C 1.883 176.492 174.600 0.015 0.000 1.033 71 S CA 1.381 59.619 58.200 0.064 0.000 1.011 71 S CB -0.929 62.361 63.200 0.151 0.000 0.852 71 S HN 0.820 nan 8.310 nan 0.000 0.457 72 G N 0.461 109.256 108.800 -0.008 0.000 2.534 72 G HA2 0.010 3.975 3.960 0.008 0.000 0.217 72 G HA3 0.010 3.975 3.960 0.008 0.000 0.217 72 G C 1.366 176.272 174.900 0.010 0.000 1.128 72 G CA 0.462 45.566 45.100 0.006 0.000 0.784 72 G HN 0.659 nan 8.290 nan 0.000 0.542 73 Q N -0.969 118.831 119.800 0.000 0.000 2.164 73 Q HA 0.385 4.730 4.340 0.008 0.000 0.226 73 Q C 0.684 176.820 176.000 0.226 0.000 0.813 73 Q CA 0.148 55.998 55.803 0.077 0.000 0.978 73 Q CB 1.766 30.522 28.738 0.030 0.000 1.149 73 Q HN 0.425 nan 8.270 nan 0.000 0.489 74 G N 0.801 109.638 108.800 0.060 0.000 2.675 74 G HA2 -0.223 3.741 3.960 0.008 0.000 0.686 74 G HA3 -0.223 3.741 3.960 0.008 0.000 0.686 74 G C -1.326 173.523 174.900 -0.085 0.000 1.215 74 G CA -0.971 44.152 45.100 0.039 0.000 0.777 74 G HN 0.126 nan 8.290 nan 0.000 0.638 75 Y N 0.388 120.705 120.300 0.028 0.000 2.342 75 Y HA 0.671 5.225 4.550 0.007 0.000 0.334 75 Y C 0.766 176.651 175.900 -0.024 0.000 1.067 75 Y CA -0.066 58.021 58.100 -0.022 0.000 1.128 75 Y CB 1.651 40.071 38.460 -0.066 0.000 1.200 75 Y HN 0.803 nan 8.280 nan 0.000 0.464 76 Y N 0.152 120.496 120.300 0.075 0.000 2.576 76 Y HA 0.828 5.383 4.550 0.008 0.000 0.346 76 Y C -1.773 174.151 175.900 0.040 0.000 1.018 76 Y CA -1.693 56.409 58.100 0.003 0.000 1.050 76 Y CB 1.000 39.486 38.460 0.044 0.000 1.280 76 Y HN 0.412 nan 8.280 nan 0.000 0.474 77 V N 1.663 121.682 119.914 0.175 0.000 2.769 77 V HA 0.397 4.522 4.120 0.008 0.000 0.312 77 V C -0.767 175.433 176.094 0.177 0.000 1.061 77 V CA -0.848 61.515 62.300 0.105 0.000 0.931 77 V CB 1.814 33.644 31.823 0.011 0.000 1.010 77 V HN 0.983 nan 8.190 nan 0.000 0.433 78 E N 5.149 125.453 120.200 0.173 0.000 2.338 78 E HA 0.480 4.835 4.350 0.008 0.000 0.272 78 E C -0.833 175.805 176.600 0.064 0.000 1.029 78 E CA -0.222 56.270 56.400 0.154 0.000 0.872 78 E CB 0.901 30.713 29.700 0.187 0.000 1.015 78 E HN 0.672 nan 8.360 nan 0.000 0.417 79 M N 1.942 121.563 119.600 0.036 0.000 2.631 79 M HA 0.341 4.825 4.480 0.008 0.000 0.288 79 M C -0.710 175.591 176.300 0.001 0.000 1.260 79 M CA -0.939 54.352 55.300 -0.015 0.000 0.842 79 M CB 2.515 35.078 32.600 -0.063 0.000 1.743 79 M HN 0.564 nan 8.290 nan 0.000 0.461 80 T N -0.414 114.135 114.554 -0.008 0.000 2.876 80 T HA 0.816 5.171 4.350 0.008 0.000 0.289 80 T C -0.752 173.951 174.700 0.004 0.000 1.014 80 T CA -0.810 61.290 62.100 -0.000 0.000 0.986 80 T CB 1.571 70.441 68.868 0.002 0.000 1.021 80 T HN 0.692 nan 8.240 nan 0.000 0.458 81 V N -0.927 118.974 119.914 -0.022 0.000 2.709 81 V HA 0.982 5.106 4.120 0.008 0.000 0.308 81 V C 0.439 176.546 176.094 0.022 0.000 1.062 81 V CA 0.175 62.441 62.300 -0.058 0.000 0.901 81 V CB 0.602 32.228 31.823 -0.328 0.000 1.003 81 V HN 2.033 nan 8.190 nan 0.000 0.425 82 G N 3.227 112.082 108.800 0.090 0.000 2.757 82 G HA2 0.128 4.093 3.960 0.008 0.000 0.638 82 G HA3 0.128 4.093 3.960 0.008 0.000 0.638 82 G C -0.389 174.576 174.900 0.109 0.000 1.344 82 G CA -0.291 44.907 45.100 0.163 0.000 0.855 82 G HN 1.820 nan 8.290 nan 0.000 0.537 83 S N 2.381 118.146 115.700 0.109 0.000 2.707 83 S HA 0.694 5.169 4.470 0.008 0.000 0.303 83 S C -2.133 172.505 174.600 0.063 0.000 1.132 83 S CA -0.461 57.783 58.200 0.074 0.000 1.046 83 S CB 2.777 66.018 63.200 0.068 0.000 1.004 83 S HN 0.825 nan 8.310 nan 0.000 0.483 84 P HA 0.246 nan 4.420 nan 0.000 0.272 84 P C -2.780 174.547 177.300 0.044 0.000 1.230 84 P CA -1.482 61.641 63.100 0.038 0.000 0.788 84 P CB -0.489 31.226 31.700 0.025 0.000 0.949 85 P HA 0.031 nan 4.420 nan 0.000 0.264 85 P C -0.662 176.655 177.300 0.028 0.000 1.193 85 P CA 0.560 63.680 63.100 0.033 0.000 0.763 85 P CB 0.463 32.175 31.700 0.022 0.000 0.810 86 Q N 1.758 121.578 119.800 0.033 0.000 2.347 86 Q HA 0.276 4.621 4.340 0.008 0.000 0.262 86 Q C -0.100 175.903 176.000 0.005 0.000 0.980 86 Q CA -0.481 55.336 55.803 0.024 0.000 0.867 86 Q CB 1.161 29.936 28.738 0.062 0.000 1.242 86 Q HN 0.389 nan 8.270 nan 0.000 0.453 87 T N 3.995 118.550 114.554 0.002 0.000 2.814 87 T HA 0.432 4.786 4.350 0.008 0.000 0.297 87 T C -0.189 174.509 174.700 -0.004 0.000 0.956 87 T CA -0.040 62.064 62.100 0.007 0.000 1.123 87 T CB 0.196 69.076 68.868 0.019 0.000 0.902 87 T HN 0.335 nan 8.240 nan 0.000 0.528 88 L N 3.398 124.624 121.223 0.006 0.000 2.434 88 L HA 0.480 4.825 4.340 0.008 0.000 0.260 88 L C -0.370 176.526 176.870 0.043 0.000 0.983 88 L CA -1.263 53.576 54.840 -0.001 0.000 0.820 88 L CB 2.097 44.148 42.059 -0.013 0.000 1.361 88 L HN 0.444 nan 8.230 nan 0.000 0.410 89 N N 2.958 121.678 118.700 0.033 0.000 2.455 89 N HA 0.515 5.260 4.740 0.008 0.000 0.280 89 N C -0.989 174.594 175.510 0.122 0.000 1.055 89 N CA -0.299 52.803 53.050 0.087 0.000 0.961 89 N CB 1.898 40.322 38.487 -0.105 0.000 1.121 89 N HN 0.306 nan 8.380 nan 0.000 0.476 90 I N 2.564 123.230 120.570 0.161 0.000 2.447 90 I HA 0.196 4.370 4.170 0.008 0.000 0.287 90 I C -0.008 176.094 176.117 -0.025 0.000 1.023 90 I CA -0.917 60.435 61.300 0.087 0.000 1.083 90 I CB 1.499 39.551 38.000 0.086 0.000 1.245 90 I HN 0.285 nan 8.210 nan 0.000 0.434 91 L N 7.828 128.857 121.223 -0.324 0.000 2.559 91 L HA 0.089 4.434 4.340 0.008 0.000 0.274 91 L C -0.144 176.551 176.870 -0.291 0.000 1.205 91 L CA 0.510 54.996 54.840 -0.590 0.000 0.907 91 L CB 0.536 41.800 42.059 -1.325 0.000 1.153 91 L HN 0.336 nan 8.230 nan 0.000 0.490 92 V N 5.375 125.177 119.914 -0.187 0.000 2.405 92 V HA 0.206 4.331 4.120 0.008 0.000 0.264 92 V C -0.191 175.813 176.094 -0.150 0.000 1.048 92 V CA -0.260 61.943 62.300 -0.162 0.000 0.966 92 V CB 0.781 32.529 31.823 -0.126 0.000 1.015 92 V HN 0.790 nan 8.190 nan 0.000 0.477 93 D N 3.391 123.707 120.400 -0.139 0.000 2.440 93 D HA 0.220 4.865 4.640 0.008 0.000 0.252 93 D C 1.118 177.399 176.300 -0.033 0.000 1.180 93 D CA -0.224 53.734 54.000 -0.069 0.000 0.894 93 D CB 1.717 42.496 40.800 -0.035 0.000 1.111 93 D HN 0.578 nan 8.370 nan 0.000 0.544 94 T N -0.147 114.391 114.554 -0.027 0.000 3.160 94 T HA 0.135 4.490 4.350 0.008 0.000 0.257 94 T C 1.470 176.308 174.700 0.230 0.000 1.147 94 T CA 0.292 62.424 62.100 0.053 0.000 1.064 94 T CB 0.163 68.960 68.868 -0.118 0.000 0.949 94 T HN 0.294 nan 8.240 nan 0.000 0.526 95 G N 0.811 109.718 108.800 0.179 0.000 3.337 95 G HA2 0.458 4.423 3.960 0.008 0.000 0.246 95 G HA3 0.458 4.423 3.960 0.008 0.000 0.246 95 G C 0.239 175.284 174.900 0.242 0.000 1.131 95 G CA 0.083 45.331 45.100 0.246 0.000 0.773 95 G HN 0.773 nan 8.290 nan 0.000 0.544 96 S N -2.096 113.701 115.700 0.162 0.000 2.656 96 S HA 0.631 5.105 4.470 0.008 0.000 0.273 96 S C -0.096 174.546 174.600 0.071 0.000 1.168 96 S CA -0.306 57.970 58.200 0.126 0.000 0.817 96 S CB 1.711 65.091 63.200 0.302 0.000 1.146 96 S HN -0.064 nan 8.310 nan 0.000 0.475 97 S N 0.153 115.886 115.700 0.054 0.000 2.900 97 S HA 0.382 4.857 4.470 0.008 0.000 0.253 97 S C -0.588 174.089 174.600 0.129 0.000 1.029 97 S CA -0.442 57.794 58.200 0.060 0.000 1.096 97 S CB -0.354 62.850 63.200 0.007 0.000 1.067 97 S HN 0.675 nan 8.310 nan 0.000 0.610 98 N N 1.301 120.114 118.700 0.189 0.000 2.430 98 N HA 0.464 5.209 4.740 0.008 0.000 0.292 98 N C -1.254 174.464 175.510 0.347 0.000 1.051 98 N CA -0.422 52.791 53.050 0.271 0.000 0.917 98 N CB 1.037 39.722 38.487 0.329 0.000 1.164 98 N HN 0.281 nan 8.380 nan 0.000 0.484 99 F N 2.011 122.046 119.950 0.141 0.000 2.405 99 F HA 0.681 5.213 4.527 0.008 0.000 0.355 99 F C -0.410 175.405 175.800 0.026 0.000 1.121 99 F CA -0.610 57.428 58.000 0.062 0.000 1.112 99 F CB 0.403 39.437 39.000 0.056 0.000 1.126 99 F HN 0.472 nan 8.300 nan 0.000 0.481 100 A N 5.716 128.344 122.820 -0.320 0.000 2.520 100 A HA 0.721 5.046 4.320 0.008 0.000 0.298 100 A C -1.550 175.729 177.584 -0.507 0.000 1.051 100 A CA -0.521 51.186 52.037 -0.550 0.000 0.690 100 A CB 1.662 20.177 19.000 -0.809 0.000 1.281 100 A HN 1.041 nan 8.150 nan 0.000 0.402 101 V N -0.437 119.203 119.914 -0.456 0.000 2.841 101 V HA 0.917 5.042 4.120 0.008 0.000 0.310 101 V C 0.406 176.474 176.094 -0.043 0.000 1.090 101 V CA -0.222 61.956 62.300 -0.203 0.000 0.930 101 V CB 1.243 32.900 31.823 -0.277 0.000 1.014 101 V HN 1.812 nan 8.190 nan 0.000 0.425 102 G N 1.950 110.825 108.800 0.125 0.000 2.305 102 G HA2 0.501 4.466 3.960 0.008 0.000 0.243 102 G HA3 0.501 4.466 3.960 0.008 0.000 0.243 102 G C 0.551 175.501 174.900 0.084 0.000 1.288 102 G CA 0.206 45.362 45.100 0.094 0.000 0.901 102 G HN 2.003 nan 8.290 nan 0.000 0.516 103 A N 1.311 124.140 122.820 0.015 0.000 2.624 103 A HA 0.784 5.109 4.320 0.008 0.000 0.287 103 A C 0.666 178.141 177.584 -0.180 0.000 1.087 103 A CA 0.794 52.857 52.037 0.043 0.000 0.964 103 A CB 0.145 19.148 19.000 0.005 0.000 1.231 103 A HN 1.931 nan 8.150 nan 0.000 0.551 104 A N -0.185 122.327 122.820 -0.513 0.000 2.612 104 A HA 0.733 5.058 4.320 0.008 0.000 0.293 104 A C -3.281 173.733 177.584 -0.949 0.000 1.075 104 A CA -1.339 50.242 52.037 -0.760 0.000 0.680 104 A CB 0.413 19.230 19.000 -0.305 0.000 1.279 104 A HN 0.003 nan 8.150 nan 0.000 0.411 105 P HA 0.183 nan 4.420 nan 0.000 0.264 105 P C -0.856 176.322 177.300 -0.202 0.000 1.183 105 P CA 0.867 63.707 63.100 -0.434 0.000 0.763 105 P CB 0.129 31.698 31.700 -0.217 0.000 0.807 106 H N 3.580 122.512 119.070 -0.231 0.000 2.954 106 H HA 0.214 4.775 4.556 0.007 0.000 0.361 106 H C -2.215 173.010 175.328 -0.172 0.000 1.122 106 H CA -1.881 54.043 56.048 -0.206 0.000 1.217 106 H CB 2.005 31.620 29.762 -0.245 0.000 1.776 106 H HN 0.162 nan 8.280 nan 0.000 0.533 107 P HA -0.084 nan 4.420 nan 0.000 0.218 107 P C 0.775 178.169 177.300 0.156 0.000 1.146 107 P CA 1.466 64.416 63.100 -0.251 0.000 0.813 107 P CB -0.014 31.374 31.700 -0.521 0.000 0.778 108 F N -2.383 117.712 119.950 0.241 0.000 2.727 108 F HA 0.179 4.711 4.527 0.008 0.000 0.302 108 F C 0.823 176.585 175.800 -0.063 0.000 1.097 108 F CA -0.621 57.438 58.000 0.097 0.000 1.330 108 F CB 0.265 39.324 39.000 0.098 0.000 1.084 108 F HN -0.221 nan 8.300 nan 0.000 0.578 109 L N 1.376 122.647 121.223 0.080 0.000 2.307 109 L HA 0.245 4.590 4.340 0.008 0.000 0.284 109 L C 1.092 177.979 176.870 0.027 0.000 1.023 109 L CA -0.603 54.176 54.840 -0.102 0.000 0.810 109 L CB 1.108 43.013 42.059 -0.257 0.000 1.231 109 L HN 0.184 nan 8.230 nan 0.000 0.423 110 H N 2.628 121.681 119.070 -0.028 0.000 2.652 110 H HA 0.267 4.828 4.556 0.009 0.000 0.274 110 H C -0.110 175.212 175.328 -0.009 0.000 1.021 110 H CA -0.504 55.540 56.048 -0.007 0.000 1.187 110 H CB 0.639 30.387 29.762 -0.024 0.000 1.505 110 H HN 0.666 nan 8.280 nan 0.000 0.530 111 R N -0.132 120.218 120.500 -0.250 0.000 2.692 111 R HA 0.450 4.794 4.340 0.008 0.000 0.269 111 R C -2.052 174.200 176.300 -0.079 0.000 1.030 111 R CA -1.005 54.970 56.100 -0.208 0.000 0.882 111 R CB 1.468 31.613 30.300 -0.258 0.000 1.250 111 R HN 0.102 nan 8.270 nan 0.000 0.465 112 Y N -1.505 118.725 120.300 -0.116 0.000 2.656 112 Y HA 0.465 5.018 4.550 0.005 0.000 0.334 112 Y C -1.648 174.259 175.900 0.013 0.000 1.179 112 Y CA -1.728 56.325 58.100 -0.078 0.000 1.050 112 Y CB 0.672 39.074 38.460 -0.097 0.000 1.308 112 Y HN 0.605 nan 8.280 nan 0.000 0.456 113 Y N 3.013 123.356 120.300 0.072 0.000 2.569 113 Y HA 0.280 4.836 4.550 0.010 0.000 0.332 113 Y C -0.481 175.430 175.900 0.020 0.000 1.120 113 Y CA -0.523 57.570 58.100 -0.012 0.000 1.416 113 Y CB 0.726 39.159 38.460 -0.044 0.000 1.210 113 Y HN 0.701 nan 8.280 nan 0.000 0.528 114 Q N 7.416 127.155 119.800 -0.102 0.000 2.509 114 Q HA 0.272 4.617 4.340 0.008 0.000 0.236 114 Q C 0.978 176.699 176.000 -0.466 0.000 1.073 114 Q CA -0.458 55.194 55.803 -0.252 0.000 0.867 114 Q CB 0.980 29.611 28.738 -0.179 0.000 1.181 114 Q HN 0.805 nan 8.270 nan 0.000 0.526 115 R N 1.169 121.177 120.500 -0.820 0.000 2.117 115 R HA -0.206 4.139 4.340 0.008 0.000 0.243 115 R C 2.035 178.031 176.300 -0.507 0.000 1.143 115 R CA 1.527 57.042 56.100 -0.976 0.000 0.968 115 R CB 0.083 29.567 30.300 -1.359 0.000 0.863 115 R HN 0.582 nan 8.270 nan 0.000 0.444 116 Q N 0.992 120.599 119.800 -0.323 0.000 2.437 116 Q HA -0.109 4.236 4.340 0.008 0.000 0.210 116 Q C 1.449 177.399 176.000 -0.084 0.000 0.972 116 Q CA 1.358 57.070 55.803 -0.151 0.000 0.903 116 Q CB -0.096 28.581 28.738 -0.103 0.000 0.967 116 Q HN 0.435 nan 8.270 nan 0.000 0.486 117 L N 0.604 121.769 121.223 -0.097 0.000 2.607 117 L HA 0.256 4.601 4.340 0.008 0.000 0.228 117 L C 0.768 177.642 176.870 0.006 0.000 1.123 117 L CA -0.172 54.644 54.840 -0.039 0.000 0.890 117 L CB 0.408 42.439 42.059 -0.046 0.000 1.103 117 L HN -0.015 nan 8.230 nan 0.000 0.468 118 S N -0.405 115.309 115.700 0.023 0.000 2.422 118 S HA 0.169 4.644 4.470 0.008 0.000 0.308 118 S C 1.235 175.910 174.600 0.126 0.000 1.097 118 S CA -0.460 57.803 58.200 0.103 0.000 1.099 118 S CB 1.213 64.531 63.200 0.196 0.000 0.976 118 S HN 0.314 nan 8.310 nan 0.000 0.471 119 S N 3.032 118.791 115.700 0.098 0.000 2.481 119 S HA -0.088 4.387 4.470 0.008 0.000 0.231 119 S C 1.432 176.092 174.600 0.099 0.000 0.996 119 S CA 1.126 59.378 58.200 0.087 0.000 0.942 119 S CB -0.681 62.555 63.200 0.059 0.000 0.768 119 S HN 0.850 nan 8.310 nan 0.000 0.520 120 T N -2.557 112.072 114.554 0.126 0.000 3.069 120 T HA 0.221 4.576 4.350 0.008 0.000 0.252 120 T C 0.257 175.049 174.700 0.152 0.000 1.053 120 T CA -0.616 61.553 62.100 0.115 0.000 0.964 120 T CB -0.694 68.233 68.868 0.099 0.000 1.005 120 T HN 0.399 nan 8.240 nan 0.000 0.532 121 Y N 3.391 123.741 120.300 0.083 0.000 2.620 121 Y HA 0.344 4.898 4.550 0.006 0.000 0.330 121 Y C 0.120 176.057 175.900 0.062 0.000 1.186 121 Y CA -0.965 57.190 58.100 0.093 0.000 1.467 121 Y CB 0.309 38.803 38.460 0.058 0.000 1.262 121 Y HN 0.082 nan 8.280 nan 0.000 0.550 122 R N 4.882 124.959 120.500 -0.704 0.000 2.476 122 R HA 0.175 4.519 4.340 0.008 0.000 0.305 122 R C -1.516 174.272 176.300 -0.854 0.000 0.965 122 R CA -1.027 54.694 56.100 -0.632 0.000 0.867 122 R CB 1.194 31.350 30.300 -0.239 0.000 1.176 122 R HN 0.630 nan 8.270 nan 0.000 0.447 123 D N 3.465 123.427 120.400 -0.730 0.000 2.295 123 D HA 0.086 4.731 4.640 0.008 0.000 0.248 123 D C 0.710 176.940 176.300 -0.117 0.000 1.154 123 D CA -0.213 53.592 54.000 -0.324 0.000 0.857 123 D CB 1.186 41.935 40.800 -0.086 0.000 1.117 123 D HN 0.483 nan 8.370 nan 0.000 0.468 124 L N 3.568 124.774 121.223 -0.029 0.000 2.554 124 L HA 0.164 4.509 4.340 0.008 0.000 0.226 124 L C 0.942 177.826 176.870 0.022 0.000 1.137 124 L CA -0.068 54.774 54.840 0.003 0.000 0.863 124 L CB -0.222 41.855 42.059 0.031 0.000 0.985 124 L HN 0.483 nan 8.230 nan 0.000 0.451 125 R N 0.656 121.178 120.500 0.035 0.000 3.333 125 R HA -0.191 4.153 4.340 0.008 0.000 0.256 125 R C -0.049 176.277 176.300 0.043 0.000 1.010 125 R CA 0.641 56.764 56.100 0.039 0.000 0.680 125 R CB -1.665 28.649 30.300 0.023 0.000 1.102 125 R HN 0.291 nan 8.270 nan 0.000 0.440 126 K N -0.064 120.370 120.400 0.058 0.000 2.543 126 K HA 0.454 4.778 4.320 0.008 0.000 0.255 126 K C -0.145 176.502 176.600 0.078 0.000 0.934 126 K CA -0.131 56.192 56.287 0.059 0.000 0.810 126 K CB 1.889 34.422 32.500 0.055 0.000 1.315 126 K HN 0.145 nan 8.250 nan 0.000 0.433 127 G N 1.201 110.045 108.800 0.075 0.000 2.504 127 G HA2 0.542 4.507 3.960 0.008 0.000 0.288 127 G HA3 0.542 4.507 3.960 0.008 0.000 0.288 127 G C -1.255 173.713 174.900 0.113 0.000 1.182 127 G CA -0.516 44.641 45.100 0.096 0.000 0.894 127 G HN 0.391 nan 8.290 nan 0.000 0.521 128 V N 0.615 120.623 119.914 0.158 0.000 2.851 128 V HA 0.656 4.781 4.120 0.008 0.000 0.307 128 V C -2.065 174.126 176.094 0.163 0.000 1.129 128 V CA -0.976 61.418 62.300 0.157 0.000 0.932 128 V CB 1.876 33.823 31.823 0.207 0.000 1.024 128 V HN 0.807 nan 8.190 nan 0.000 0.426 129 Y N 5.739 125.965 120.300 -0.125 0.000 2.331 129 Y HA 0.788 5.341 4.550 0.006 0.000 0.334 129 Y C -1.116 174.480 175.900 -0.506 0.000 0.960 129 Y CA -0.852 57.090 58.100 -0.263 0.000 1.130 129 Y CB 2.038 40.401 38.460 -0.162 0.000 1.164 129 Y HN 0.459 nan 8.280 nan 0.000 0.458 130 V N 9.307 128.342 119.914 -1.466 0.000 2.409 130 V HA 0.454 4.579 4.120 0.008 0.000 0.290 130 V C -2.554 172.610 176.094 -1.550 0.000 1.017 130 V CA -1.592 59.766 62.300 -1.569 0.000 0.841 130 V CB 1.753 32.498 31.823 -1.797 0.000 1.003 130 V HN 0.687 nan 8.190 nan 0.000 0.426 131 P HA 0.514 nan 4.420 nan 0.000 0.300 131 P C -1.682 175.280 177.300 -0.564 0.000 1.326 131 P CA -0.433 62.229 63.100 -0.730 0.000 0.844 131 P CB 1.349 32.745 31.700 -0.507 0.000 0.992 132 Y N -0.061 120.123 120.300 -0.194 0.000 2.621 132 Y HA 0.276 4.830 4.550 0.007 0.000 0.334 132 Y C 2.286 178.174 175.900 -0.020 0.000 1.074 132 Y CA -0.418 57.642 58.100 -0.066 0.000 1.149 132 Y CB 0.827 39.298 38.460 0.019 0.000 1.302 132 Y HN 0.192 nan 8.280 nan 0.000 0.501 133 T N -0.290 114.371 114.554 0.177 0.000 2.699 133 T HA -0.254 4.100 4.350 0.008 0.000 0.268 133 T C 1.729 176.491 174.700 0.104 0.000 1.036 133 T CA 2.097 64.256 62.100 0.098 0.000 1.147 133 T CB -0.122 68.784 68.868 0.065 0.000 0.862 133 T HN 0.587 nan 8.240 nan 0.000 0.446 134 Q N 0.989 120.869 119.800 0.133 0.000 2.083 134 Q HA 0.186 4.531 4.340 0.008 0.000 0.198 134 Q C 0.942 177.024 176.000 0.137 0.000 0.969 134 Q CA 1.434 57.304 55.803 0.111 0.000 0.838 134 Q CB -0.272 28.516 28.738 0.083 0.000 0.900 134 Q HN 0.536 nan 8.270 nan 0.000 0.436 135 G N -1.101 107.818 108.800 0.199 0.000 2.634 135 G HA2 0.547 4.512 3.960 0.008 0.000 0.309 135 G HA3 0.547 4.512 3.960 0.008 0.000 0.309 135 G C -1.714 173.333 174.900 0.246 0.000 1.299 135 G CA -0.361 44.868 45.100 0.215 0.000 0.798 135 G HN 0.237 nan 8.290 nan 0.000 0.490 136 K N -1.278 119.234 120.400 0.185 0.000 2.555 136 K HA 0.676 5.001 4.320 0.008 0.000 0.279 136 K C -1.432 175.155 176.600 -0.023 0.000 0.986 136 K CA -1.087 55.187 56.287 -0.022 0.000 0.880 136 K CB 2.332 34.796 32.500 -0.060 0.000 1.474 136 K HN 1.025 nan 8.250 nan 0.000 0.433 137 W N 0.184 121.375 121.300 -0.181 0.000 3.118 137 W HA 0.561 5.224 4.660 0.005 0.000 0.328 137 W C -1.572 174.911 176.519 -0.061 0.000 1.239 137 W CA -0.671 56.564 57.345 -0.184 0.000 1.176 137 W CB 1.146 30.327 29.460 -0.464 0.000 1.433 137 W HN 0.645 nan 8.180 nan 0.000 0.562 138 E N 0.633 121.121 120.200 0.480 0.000 2.266 138 E HA 0.689 5.043 4.350 0.008 0.000 0.268 138 E C -0.232 176.633 176.600 0.441 0.000 0.879 138 E CA -0.690 55.963 56.400 0.422 0.000 0.762 138 E CB 2.746 32.606 29.700 0.266 0.000 1.199 138 E HN 0.701 nan 8.360 nan 0.000 0.422 139 G N 1.326 110.367 108.800 0.402 0.000 2.682 139 G HA2 0.409 4.373 3.960 0.008 0.000 0.303 139 G HA3 0.409 4.373 3.960 0.008 0.000 0.303 139 G C -1.388 173.621 174.900 0.182 0.000 1.341 139 G CA -0.675 44.567 45.100 0.237 0.000 0.784 139 G HN 0.397 nan 8.290 nan 0.000 0.497 140 E N 0.083 120.356 120.200 0.122 0.000 2.176 140 E HA 0.437 4.792 4.350 0.008 0.000 0.267 140 E C -0.516 176.165 176.600 0.135 0.000 0.893 140 E CA -0.517 55.954 56.400 0.118 0.000 0.761 140 E CB 2.539 32.294 29.700 0.092 0.000 1.133 140 E HN 0.258 nan 8.360 nan 0.000 0.409 141 L N 2.168 123.474 121.223 0.139 0.000 2.417 141 L HA 0.609 4.954 4.340 0.008 0.000 0.268 141 L C 0.737 177.699 176.870 0.154 0.000 1.158 141 L CA 0.017 54.941 54.840 0.140 0.000 0.819 141 L CB 0.807 42.937 42.059 0.118 0.000 1.112 141 L HN 0.713 nan 8.230 nan 0.000 0.458 142 G N 0.443 109.343 108.800 0.167 0.000 2.548 142 G HA2 0.576 4.541 3.960 0.008 0.000 0.301 142 G HA3 0.576 4.541 3.960 0.008 0.000 0.301 142 G C -1.270 173.714 174.900 0.140 0.000 1.349 142 G CA -0.062 45.122 45.100 0.141 0.000 0.792 142 G HN 0.596 nan 8.290 nan 0.000 0.481 143 T N -2.078 112.530 114.554 0.090 0.000 2.906 143 T HA 0.781 5.136 4.350 0.008 0.000 0.295 143 T C -1.467 173.334 174.700 0.168 0.000 1.075 143 T CA -0.591 61.582 62.100 0.123 0.000 1.005 143 T CB 2.952 71.859 68.868 0.065 0.000 1.136 143 T HN 0.725 nan 8.240 nan 0.000 0.498 144 D N -0.255 120.256 120.400 0.185 0.000 2.692 144 D HA 0.328 4.973 4.640 0.008 0.000 0.290 144 D C -1.125 175.266 176.300 0.152 0.000 1.281 144 D CA -0.667 53.452 54.000 0.198 0.000 0.804 144 D CB 1.654 42.637 40.800 0.305 0.000 1.331 144 D HN 0.693 nan 8.370 nan 0.000 0.432 145 L N 1.024 122.325 121.223 0.129 0.000 2.331 145 L HA 0.522 4.867 4.340 0.008 0.000 0.278 145 L C -0.191 176.744 176.870 0.107 0.000 1.106 145 L CA -0.618 54.283 54.840 0.101 0.000 0.824 145 L CB 1.201 43.306 42.059 0.076 0.000 1.142 145 L HN 0.085 nan 8.230 nan 0.000 0.443 146 V N 2.146 122.132 119.914 0.121 0.000 2.656 146 V HA 0.572 4.697 4.120 0.008 0.000 0.307 146 V C -0.247 175.906 176.094 0.098 0.000 1.051 146 V CA -0.426 61.949 62.300 0.125 0.000 0.893 146 V CB 2.072 34.019 31.823 0.206 0.000 0.999 146 V HN 0.844 nan 8.190 nan 0.000 0.426 147 S N 3.675 119.402 115.700 0.045 0.000 2.627 147 S HA 0.754 5.228 4.470 0.008 0.000 0.283 147 S C -0.857 173.736 174.600 -0.012 0.000 1.127 147 S CA -0.605 57.612 58.200 0.029 0.000 0.863 147 S CB 2.044 65.252 63.200 0.014 0.000 1.121 147 S HN 0.556 nan 8.310 nan 0.000 0.479 148 I N 2.333 122.898 120.570 -0.009 0.000 2.448 148 I HA 0.281 4.455 4.170 0.008 0.000 0.281 148 I C -2.123 173.966 176.117 -0.048 0.000 1.027 148 I CA -2.159 59.123 61.300 -0.029 0.000 1.111 148 I CB 1.991 39.984 38.000 -0.012 0.000 1.236 148 I HN 0.379 nan 8.210 nan 0.000 0.452 149 P HA -0.183 nan 4.420 nan 0.000 0.216 149 P C 0.409 177.470 177.300 -0.398 0.000 1.157 149 P CA 1.542 64.479 63.100 -0.271 0.000 0.880 149 P CB 0.072 31.566 31.700 -0.344 0.000 0.791 150 H N -1.219 117.871 119.070 0.034 0.000 2.452 150 H HA 0.517 5.078 4.556 0.008 0.000 0.240 150 H C 0.918 176.273 175.328 0.045 0.000 1.498 150 H CA 0.047 56.118 56.048 0.040 0.000 1.142 150 H CB -0.111 29.672 29.762 0.035 0.000 1.599 150 H HN 0.122 nan 8.280 nan 0.000 0.527 151 G N 1.125 109.977 108.800 0.086 0.000 3.107 151 G HA2 0.261 4.226 3.960 0.008 0.000 0.233 151 G HA3 0.261 4.226 3.960 0.008 0.000 0.233 151 G C -2.764 172.191 174.900 0.092 0.000 1.168 151 G CA -1.039 44.116 45.100 0.090 0.000 0.801 151 G HN -0.004 nan 8.290 nan 0.000 0.605 152 P HA 0.190 nan 4.420 nan 0.000 0.279 152 P C -0.876 176.457 177.300 0.056 0.000 1.239 152 P CA -0.345 62.806 63.100 0.085 0.000 0.789 152 P CB 1.056 32.799 31.700 0.072 0.000 0.933 153 N N 2.422 121.155 118.700 0.055 0.000 2.971 153 N HA 0.177 4.921 4.740 0.008 0.000 0.294 153 N C 0.062 175.590 175.510 0.030 0.000 1.210 153 N CA 0.180 53.251 53.050 0.035 0.000 1.157 153 N CB -0.129 38.379 38.487 0.034 0.000 1.450 153 N HN 0.314 nan 8.380 nan 0.000 0.527 154 V N -2.021 117.907 119.914 0.023 0.000 3.114 154 V HA 0.656 4.781 4.120 0.008 0.000 0.308 154 V C -0.190 175.910 176.094 0.011 0.000 1.168 154 V CA -0.726 61.582 62.300 0.012 0.000 1.015 154 V CB 2.215 34.035 31.823 -0.004 0.000 1.050 154 V HN 0.059 nan 8.190 nan 0.000 0.433 155 T N 2.709 117.266 114.554 0.005 0.000 2.848 155 T HA 0.770 5.125 4.350 0.008 0.000 0.285 155 T C -0.413 174.285 174.700 -0.004 0.000 0.995 155 T CA -0.328 61.781 62.100 0.015 0.000 0.970 155 T CB 1.428 70.308 68.868 0.021 0.000 0.976 155 T HN 1.575 nan 8.240 nan 0.000 0.441 156 V N 1.244 121.160 119.914 0.004 0.000 2.914 156 V HA 0.734 4.859 4.120 0.008 0.000 0.314 156 V C -0.372 175.729 176.094 0.011 0.000 1.084 156 V CA -1.533 60.744 62.300 -0.038 0.000 0.963 156 V CB 1.971 33.703 31.823 -0.152 0.000 1.025 156 V HN 0.846 nan 8.190 nan 0.000 0.432 157 R N 2.086 122.582 120.500 -0.006 0.000 2.221 157 R HA 0.782 5.126 4.340 0.008 0.000 0.327 157 R C -0.316 176.006 176.300 0.038 0.000 1.033 157 R CA 0.303 56.424 56.100 0.035 0.000 0.887 157 R CB 0.893 31.207 30.300 0.025 0.000 1.057 157 R HN 1.243 nan 8.270 nan 0.000 0.455 158 A N 4.168 127.059 122.820 0.119 0.000 2.469 158 A HA 0.426 4.751 4.320 0.008 0.000 0.299 158 A C -1.032 176.687 177.584 0.225 0.000 1.098 158 A CA -1.077 51.063 52.037 0.173 0.000 0.737 158 A CB 1.317 20.512 19.000 0.325 0.000 1.312 158 A HN 0.792 nan 8.150 nan 0.000 0.414 159 N N 0.485 119.318 118.700 0.222 0.000 2.492 159 N HA 0.372 5.117 4.740 0.008 0.000 0.262 159 N C -0.876 174.805 175.510 0.284 0.000 1.202 159 N CA 0.662 53.840 53.050 0.212 0.000 0.926 159 N CB 0.625 39.216 38.487 0.175 0.000 1.078 159 N HN 0.519 nan 8.380 nan 0.000 0.454 160 I N 0.798 121.474 120.570 0.176 0.000 2.534 160 I HA 0.311 4.486 4.170 0.008 0.000 0.288 160 I C -0.378 175.748 176.117 0.015 0.000 1.077 160 I CA -1.004 60.302 61.300 0.010 0.000 1.051 160 I CB 1.951 39.912 38.000 -0.065 0.000 1.234 160 I HN 0.364 nan 8.210 nan 0.000 0.425 161 A N 4.919 127.685 122.820 -0.089 0.000 2.269 161 A HA 0.774 5.099 4.320 0.008 0.000 0.302 161 A C 0.208 177.683 177.584 -0.181 0.000 1.266 161 A CA -0.423 51.577 52.037 -0.061 0.000 0.894 161 A CB 0.610 19.596 19.000 -0.023 0.000 1.147 161 A HN 0.808 nan 8.150 nan 0.000 0.537 162 A N 4.005 126.807 122.820 -0.030 0.000 2.343 162 A HA 0.536 4.861 4.320 0.008 0.000 0.305 162 A C 0.093 177.625 177.584 -0.086 0.000 1.308 162 A CA -0.335 51.694 52.037 -0.014 0.000 0.949 162 A CB -0.436 18.587 19.000 0.037 0.000 1.148 162 A HN 0.770 nan 8.150 nan 0.000 0.545 163 I N 3.459 123.919 120.570 -0.183 0.000 2.505 163 I HA 0.045 4.220 4.170 0.008 0.000 0.287 163 I C 1.552 177.663 176.117 -0.010 0.000 1.104 163 I CA 0.386 61.592 61.300 -0.157 0.000 1.387 163 I CB 0.975 38.812 38.000 -0.272 0.000 1.404 163 I HN 0.844 nan 8.210 nan 0.000 0.528 164 T N 1.180 115.760 114.554 0.044 0.000 2.990 164 T HA 0.289 4.643 4.350 0.008 0.000 0.249 164 T C 0.473 175.219 174.700 0.078 0.000 1.039 164 T CA -0.103 62.018 62.100 0.035 0.000 1.036 164 T CB 0.292 69.176 68.868 0.027 0.000 0.994 164 T HN 0.568 nan 8.240 nan 0.000 0.489 165 E N 0.972 121.256 120.200 0.140 0.000 2.343 165 E HA 0.596 4.951 4.350 0.008 0.000 0.278 165 E C -1.432 175.302 176.600 0.223 0.000 0.910 165 E CA -0.853 55.645 56.400 0.163 0.000 0.757 165 E CB 2.444 32.222 29.700 0.130 0.000 1.218 165 E HN 0.381 nan 8.360 nan 0.000 0.435 166 S N 1.193 117.036 115.700 0.238 0.000 2.570 166 S HA 0.618 5.093 4.470 0.008 0.000 0.270 166 S C -1.669 173.068 174.600 0.228 0.000 1.149 166 S CA -0.987 57.356 58.200 0.237 0.000 0.837 166 S CB 2.287 65.607 63.200 0.200 0.000 1.124 166 S HN 0.450 nan 8.310 nan 0.000 0.465 167 D N 0.405 120.932 120.400 0.212 0.000 2.736 167 D HA 0.382 5.027 4.640 0.008 0.000 0.243 167 D C -0.676 175.746 176.300 0.204 0.000 1.304 167 D CA -0.406 53.707 54.000 0.189 0.000 0.934 167 D CB 0.921 41.811 40.800 0.150 0.000 1.382 167 D HN 0.744 nan 8.370 nan 0.000 0.571 168 K N 1.985 122.506 120.400 0.202 0.000 3.088 168 K HA -0.259 4.066 4.320 0.008 0.000 0.273 168 K C 0.261 176.980 176.600 0.198 0.000 1.111 168 K CA 0.684 57.084 56.287 0.188 0.000 0.803 168 K CB -1.394 31.196 32.500 0.150 0.000 1.226 168 K HN 0.418 nan 8.250 nan 0.000 0.485 169 F N 0.308 120.267 119.950 0.014 0.000 2.287 169 F HA 0.252 4.785 4.527 0.010 0.000 0.276 169 F C 0.750 176.475 175.800 -0.126 0.000 1.047 169 F CA 0.075 58.015 58.000 -0.101 0.000 1.194 169 F CB 0.217 39.080 39.000 -0.229 0.000 1.118 169 F HN -0.061 nan 8.300 nan 0.000 0.556 170 F N 2.100 121.998 119.950 -0.086 0.000 2.518 170 F HA 0.212 4.742 4.527 0.006 0.000 0.359 170 F C 0.087 175.785 175.800 -0.171 0.000 1.118 170 F CA 0.018 57.798 58.000 -0.365 0.000 1.287 170 F CB 0.140 38.905 39.000 -0.392 0.000 1.132 170 F HN -0.218 nan 8.300 nan 0.000 0.587 171 I N 2.714 123.104 120.570 -0.299 0.000 2.362 171 I HA 0.124 4.298 4.170 0.008 0.000 0.289 171 I C 0.023 175.852 176.117 -0.480 0.000 0.994 171 I CA -0.626 60.491 61.300 -0.304 0.000 1.158 171 I CB 1.341 39.132 38.000 -0.348 0.000 1.315 171 I HN 0.607 nan 8.210 nan 0.000 0.451 172 N N 4.960 123.153 118.700 -0.845 0.000 2.411 172 N HA 0.017 4.761 4.740 0.008 0.000 0.265 172 N C 1.062 176.268 175.510 -0.507 0.000 1.266 172 N CA 1.017 53.432 53.050 -1.057 0.000 0.889 172 N CB 0.440 38.060 38.487 -1.444 0.000 1.069 172 N HN 1.004 nan 8.380 nan 0.000 0.476 173 G N 1.899 110.483 108.800 -0.360 0.000 2.159 173 G HA2 -0.341 3.624 3.960 0.008 0.000 0.256 173 G HA3 -0.341 3.624 3.960 0.008 0.000 0.256 173 G C 0.869 175.638 174.900 -0.217 0.000 0.977 173 G CA 0.586 45.546 45.100 -0.234 0.000 0.652 173 G HN 0.775 nan 8.290 nan 0.000 0.531 174 S N -0.139 115.358 115.700 -0.338 0.000 2.453 174 S HA 0.037 4.512 4.470 0.008 0.000 0.231 174 S C 1.370 175.796 174.600 -0.291 0.000 1.005 174 S CA 1.302 59.297 58.200 -0.342 0.000 0.949 174 S CB -0.173 62.564 63.200 -0.773 0.000 0.774 174 S HN 1.623 nan 8.310 nan 0.000 0.510 175 N N 0.432 118.933 118.700 -0.333 0.000 2.878 175 N HA -0.121 4.624 4.740 0.008 0.000 0.247 175 N C -0.390 174.830 175.510 -0.483 0.000 1.021 175 N CA 1.443 54.320 53.050 -0.288 0.000 0.873 175 N CB -1.861 36.534 38.487 -0.153 0.000 1.128 175 N HN 0.890 nan 8.380 nan 0.000 0.571 176 W N -0.530 120.497 121.300 -0.453 0.000 2.627 176 W HA 0.712 5.376 4.660 0.006 0.000 0.339 176 W C -0.000 176.411 176.519 -0.180 0.000 1.058 176 W CA -0.618 56.491 57.345 -0.393 0.000 1.223 176 W CB 0.679 29.946 29.460 -0.321 0.000 1.389 176 W HN -0.096 nan 8.180 nan 0.000 0.541 177 E N 1.666 122.003 120.200 0.228 0.000 2.601 177 E HA 0.348 4.702 4.350 0.008 0.000 0.219 177 E C 0.551 177.383 176.600 0.387 0.000 0.964 177 E CA 0.002 56.481 56.400 0.131 0.000 1.050 177 E CB 1.345 30.997 29.700 -0.081 0.000 1.068 177 E HN 0.659 nan 8.360 nan 0.000 0.496 178 G N -0.059 109.037 108.800 0.493 0.000 2.606 178 G HA2 0.632 4.597 3.960 0.008 0.000 0.300 178 G HA3 0.632 4.597 3.960 0.008 0.000 0.300 178 G C -1.719 173.294 174.900 0.188 0.000 1.360 178 G CA -0.700 44.596 45.100 0.327 0.000 0.783 178 G HN 0.065 nan 8.290 nan 0.000 0.484 179 I N -0.382 120.264 120.570 0.125 0.000 2.619 179 I HA 0.645 4.820 4.170 0.008 0.000 0.292 179 I C -1.642 174.584 176.117 0.183 0.000 1.100 179 I CA -1.202 60.131 61.300 0.055 0.000 1.043 179 I CB 2.150 40.256 38.000 0.176 0.000 1.239 179 I HN 0.454 nan 8.210 nan 0.000 0.420 180 L N 7.785 129.050 121.223 0.071 0.000 2.313 180 L HA 0.625 4.970 4.340 0.008 0.000 0.273 180 L C -0.025 176.852 176.870 0.012 0.000 1.028 180 L CA -0.089 54.777 54.840 0.043 0.000 0.871 180 L CB 0.907 42.849 42.059 -0.195 0.000 1.242 180 L HN 0.622 nan 8.230 nan 0.000 0.434 181 G N 5.074 113.945 108.800 0.118 0.000 2.372 181 G HA2 0.365 4.330 3.960 0.008 0.000 0.286 181 G HA3 0.365 4.330 3.960 0.008 0.000 0.286 181 G C 0.480 175.401 174.900 0.036 0.000 1.153 181 G CA -0.378 44.782 45.100 0.099 0.000 0.985 181 G HN 0.734 nan 8.290 nan 0.000 0.429 182 L N 1.966 123.166 121.223 -0.038 0.000 2.607 182 L HA 0.245 4.590 4.340 0.008 0.000 0.228 182 L C 1.918 178.788 176.870 -0.000 0.000 1.123 182 L CA -0.104 54.673 54.840 -0.104 0.000 0.890 182 L CB -0.088 41.721 42.059 -0.417 0.000 1.103 182 L HN 0.583 nan 8.230 nan 0.000 0.468 183 A N -0.865 121.935 122.820 -0.033 0.000 2.275 183 A HA 0.392 4.716 4.320 0.008 0.000 0.282 183 A C -0.628 176.758 177.584 -0.331 0.000 1.275 183 A CA -0.183 51.666 52.037 -0.313 0.000 0.842 183 A CB 0.004 18.881 19.000 -0.206 0.000 1.280 183 A HN 0.086 nan 8.150 nan 0.000 0.508 184 Y N -1.618 118.573 120.300 -0.182 0.000 2.300 184 Y HA 0.404 4.959 4.550 0.007 0.000 0.328 184 Y C 1.659 177.540 175.900 -0.031 0.000 1.270 184 Y CA 0.272 58.331 58.100 -0.068 0.000 1.352 184 Y CB 0.818 39.242 38.460 -0.060 0.000 1.286 184 Y HN 0.657 nan 8.280 nan 0.000 0.536 185 A N 0.670 123.606 122.820 0.193 0.000 2.024 185 A HA -0.241 4.084 4.320 0.008 0.000 0.220 185 A C 2.008 179.639 177.584 0.078 0.000 1.164 185 A CA 1.879 53.982 52.037 0.109 0.000 0.643 185 A CB -0.789 18.271 19.000 0.100 0.000 0.806 185 A HN 0.962 nan 8.150 nan 0.000 0.451 186 E N 0.244 120.503 120.200 0.098 0.000 2.171 186 E HA -0.201 4.153 4.350 0.008 0.000 0.197 186 E C 1.526 178.156 176.600 0.050 0.000 0.997 186 E CA 1.594 58.037 56.400 0.071 0.000 0.810 186 E CB -0.260 29.498 29.700 0.097 0.000 0.738 186 E HN 0.848 nan 8.360 nan 0.000 0.467 187 I N -2.547 118.026 120.570 0.005 0.000 3.941 187 I HA 0.403 4.578 4.170 0.008 0.000 0.335 187 I C 0.468 176.534 176.117 -0.084 0.000 1.402 187 I CA -0.583 60.667 61.300 -0.083 0.000 1.112 187 I CB 0.426 38.241 38.000 -0.308 0.000 1.043 187 I HN -0.093 nan 8.210 nan 0.000 0.395 188 A N 1.956 124.760 122.820 -0.028 0.000 2.371 188 A HA 0.590 4.915 4.320 0.008 0.000 0.257 188 A C 0.087 177.651 177.584 -0.032 0.000 1.089 188 A CA -0.352 51.678 52.037 -0.013 0.000 0.794 188 A CB 0.425 19.446 19.000 0.035 0.000 1.029 188 A HN 0.339 nan 8.150 nan 0.000 0.488 189 R N 1.669 122.138 120.500 -0.051 0.000 2.474 189 R HA 0.355 4.700 4.340 0.008 0.000 0.295 189 R C -2.271 174.029 176.300 -0.001 0.000 0.980 189 R CA -2.212 53.847 56.100 -0.068 0.000 0.934 189 R CB 0.650 30.839 30.300 -0.184 0.000 1.101 189 R HN 0.406 nan 8.270 nan 0.000 0.469 190 P HA -0.094 nan 4.420 nan 0.000 0.221 190 P C -0.670 176.629 177.300 -0.001 0.000 1.150 190 P CA 1.223 64.324 63.100 0.002 0.000 0.800 190 P CB 0.424 32.139 31.700 0.024 0.000 0.787 191 D N -3.969 116.436 120.400 0.009 0.000 2.713 191 D HA 0.045 4.690 4.640 0.008 0.000 0.306 191 D C -0.384 175.928 176.300 0.019 0.000 1.299 191 D CA -0.664 53.341 54.000 0.010 0.000 0.823 191 D CB -0.420 40.387 40.800 0.011 0.000 1.353 191 D HN -0.251 nan 8.370 nan 0.000 0.447 192 D N -0.915 119.497 120.400 0.020 0.000 2.392 192 D HA -0.088 4.557 4.640 0.008 0.000 0.228 192 D C 1.165 177.484 176.300 0.033 0.000 1.003 192 D CA 0.946 54.964 54.000 0.029 0.000 0.917 192 D CB -0.440 40.376 40.800 0.027 0.000 0.890 192 D HN 0.292 nan 8.370 nan 0.000 0.532 193 S N -0.771 114.946 115.700 0.029 0.000 2.528 193 S HA 0.028 4.503 4.470 0.008 0.000 0.219 193 S C 0.770 175.394 174.600 0.039 0.000 0.985 193 S CA -0.614 57.604 58.200 0.030 0.000 0.914 193 S CB -0.357 62.857 63.200 0.024 0.000 0.776 193 S HN 0.216 nan 8.310 nan 0.000 0.526 194 L N 3.376 124.628 121.223 0.048 0.000 2.302 194 L HA 0.392 4.737 4.340 0.008 0.000 0.285 194 L C 0.139 177.053 176.870 0.074 0.000 1.090 194 L CA -0.356 54.522 54.840 0.065 0.000 0.866 194 L CB 0.148 42.252 42.059 0.075 0.000 1.244 194 L HN 0.265 nan 8.230 nan 0.000 0.435 195 E N 6.174 126.414 120.200 0.066 0.000 2.480 195 E HA 0.057 4.412 4.350 0.008 0.000 0.258 195 E C -2.143 174.510 176.600 0.088 0.000 0.984 195 E CA -1.288 55.150 56.400 0.063 0.000 0.930 195 E CB 0.574 30.295 29.700 0.036 0.000 0.936 195 E HN 0.444 nan 8.360 nan 0.000 0.466 196 P HA -0.028 nan 4.420 nan 0.000 0.272 196 P C -0.054 177.316 177.300 0.118 0.000 1.230 196 P CA -0.191 62.989 63.100 0.133 0.000 0.788 196 P CB 0.376 32.145 31.700 0.114 0.000 0.949 197 F N 1.944 121.914 119.950 0.034 0.000 2.087 197 F HA -0.247 4.284 4.527 0.006 0.000 0.299 197 F C 1.865 177.629 175.800 -0.060 0.000 1.100 197 F CA 1.627 59.590 58.000 -0.061 0.000 1.226 197 F CB -0.615 38.242 39.000 -0.239 0.000 0.983 197 F HN 0.244 nan 8.300 nan 0.000 0.479 198 F N 1.123 120.985 119.950 -0.148 0.000 2.259 198 F HA -0.099 4.432 4.527 0.008 0.000 0.298 198 F C 1.908 177.586 175.800 -0.204 0.000 1.088 198 F CA 1.779 59.650 58.000 -0.216 0.000 1.358 198 F CB -0.537 38.428 39.000 -0.058 0.000 1.040 198 F HN -0.034 nan 8.300 nan 0.000 0.505 199 D N -0.773 119.623 120.400 -0.006 0.000 2.117 199 D HA -0.156 4.489 4.640 0.008 0.000 0.198 199 D C 2.385 178.582 176.300 -0.172 0.000 0.982 199 D CA 1.589 55.572 54.000 -0.027 0.000 0.828 199 D CB -0.304 40.522 40.800 0.044 0.000 0.967 199 D HN 0.146 nan 8.370 nan 0.000 0.464 200 S N 0.192 115.741 115.700 -0.252 0.000 2.368 200 S HA -0.098 4.377 4.470 0.008 0.000 0.224 200 S C 1.775 176.133 174.600 -0.403 0.000 1.029 200 S CA 0.285 58.315 58.200 -0.283 0.000 0.988 200 S CB -0.285 62.753 63.200 -0.270 0.000 0.838 200 S HN 0.173 nan 8.310 nan 0.000 0.462 201 L N 2.109 122.933 121.223 -0.665 0.000 1.989 201 L HA -0.079 4.265 4.340 0.008 0.000 0.211 201 L C 2.194 178.775 176.870 -0.482 0.000 1.071 201 L CA 1.743 56.174 54.840 -0.683 0.000 0.749 201 L CB -0.784 40.678 42.059 -0.994 0.000 0.890 201 L HN 0.139 nan 8.230 nan 0.000 0.431 202 V N -0.145 119.476 119.914 -0.489 0.000 2.358 202 V HA -0.290 3.835 4.120 0.008 0.000 0.246 202 V C 2.640 178.613 176.094 -0.201 0.000 1.047 202 V CA 2.110 64.228 62.300 -0.302 0.000 1.035 202 V CB -0.759 30.942 31.823 -0.203 0.000 0.658 202 V HN 0.545 nan 8.190 nan 0.000 0.452 203 K N -0.188 120.102 120.400 -0.182 0.000 2.097 203 K HA -0.183 4.141 4.320 0.008 0.000 0.205 203 K C 2.077 178.582 176.600 -0.157 0.000 1.050 203 K CA 1.479 57.685 56.287 -0.135 0.000 0.938 203 K CB -0.025 32.414 32.500 -0.102 0.000 0.718 203 K HN 0.532 nan 8.250 nan 0.000 0.442 204 Q N -0.018 119.670 119.800 -0.186 0.000 2.424 204 Q HA 0.005 4.350 4.340 0.008 0.000 0.204 204 Q C 0.519 176.396 176.000 -0.204 0.000 0.933 204 Q CA 0.822 56.521 55.803 -0.173 0.000 0.929 204 Q CB 0.920 29.565 28.738 -0.154 0.000 1.037 204 Q HN 0.394 nan 8.270 nan 0.000 0.511 205 T N -4.030 110.379 114.554 -0.241 0.000 2.645 205 T HA 0.274 4.629 4.350 0.008 0.000 0.273 205 T C -0.023 174.472 174.700 -0.342 0.000 0.960 205 T CA -0.738 61.210 62.100 -0.254 0.000 1.051 205 T CB 0.744 69.527 68.868 -0.142 0.000 1.366 205 T HN 0.034 nan 8.240 nan 0.000 0.536 206 H N -1.063 117.984 119.070 -0.039 0.000 2.549 206 H HA 0.490 5.051 4.556 0.009 0.000 0.279 206 H C 0.197 175.519 175.328 -0.009 0.000 1.018 206 H CA -0.272 55.766 56.048 -0.017 0.000 1.175 206 H CB 0.023 29.786 29.762 0.001 0.000 1.485 206 H HN 0.254 nan 8.280 nan 0.000 0.543 207 V N 3.172 123.104 119.914 0.029 0.000 2.540 207 V HA 0.010 4.135 4.120 0.008 0.000 0.297 207 V C -1.779 174.333 176.094 0.030 0.000 1.024 207 V CA -1.316 60.996 62.300 0.020 0.000 1.105 207 V CB 0.499 32.279 31.823 -0.071 0.000 0.938 207 V HN 0.180 nan 8.190 nan 0.000 0.482 208 P HA 0.015 nan 4.420 nan 0.000 0.266 208 P C -0.008 177.392 177.300 0.167 0.000 1.195 208 P CA -0.035 63.134 63.100 0.114 0.000 0.768 208 P CB 0.270 32.045 31.700 0.125 0.000 0.838 209 N N 3.466 122.275 118.700 0.183 0.000 3.050 209 N HA 0.203 4.947 4.740 0.008 0.000 0.289 209 N C -1.045 174.653 175.510 0.313 0.000 1.209 209 N CA 0.285 53.528 53.050 0.320 0.000 1.154 209 N CB -1.076 37.551 38.487 0.232 0.000 1.444 209 N HN 0.302 nan 8.380 nan 0.000 0.529 210 L N 1.915 123.357 121.223 0.365 0.000 2.591 210 L HA 0.560 4.905 4.340 0.008 0.000 0.257 210 L C -1.824 175.146 176.870 0.167 0.000 0.935 210 L CA -0.904 54.008 54.840 0.120 0.000 0.873 210 L CB 0.987 43.069 42.059 0.038 0.000 1.397 210 L HN 0.174 nan 8.230 nan 0.000 0.414 211 F N 1.460 121.331 119.950 -0.131 0.000 2.626 211 F HA 0.914 5.446 4.527 0.009 0.000 0.311 211 F C -0.974 174.745 175.800 -0.136 0.000 1.088 211 F CA -0.537 57.372 58.000 -0.151 0.000 0.949 211 F CB 1.804 40.642 39.000 -0.271 0.000 1.322 211 F HN 0.455 nan 8.300 nan 0.000 0.461 212 S N 1.791 117.510 115.700 0.032 0.000 2.549 212 S HA 0.853 5.328 4.470 0.008 0.000 0.280 212 S C -1.607 173.048 174.600 0.091 0.000 1.109 212 S CA -0.829 57.295 58.200 -0.126 0.000 0.905 212 S CB 1.832 64.788 63.200 -0.407 0.000 1.081 212 S HN 0.869 nan 8.310 nan 0.000 0.477 213 L N 1.918 123.176 121.223 0.059 0.000 2.356 213 L HA 0.575 4.919 4.340 0.008 0.000 0.277 213 L C -0.410 176.576 176.870 0.195 0.000 0.996 213 L CA -0.426 54.497 54.840 0.138 0.000 0.822 213 L CB 2.057 44.193 42.059 0.130 0.000 1.256 213 L HN 0.804 nan 8.230 nan 0.000 0.413 214 Q N 4.743 124.653 119.800 0.182 0.000 2.413 214 Q HA 0.492 4.836 4.340 0.008 0.000 0.258 214 Q C -1.627 174.323 176.000 -0.084 0.000 1.037 214 Q CA -0.533 55.345 55.803 0.126 0.000 0.764 214 Q CB 1.188 29.963 28.738 0.062 0.000 1.217 214 Q HN 0.621 nan 8.270 nan 0.000 0.490 215 L N 3.381 124.492 121.223 -0.186 0.000 2.264 215 L HA 0.474 4.819 4.340 0.008 0.000 0.289 215 L C -0.652 176.024 176.870 -0.324 0.000 1.044 215 L CA -0.857 53.666 54.840 -0.529 0.000 0.807 215 L CB 1.266 42.899 42.059 -0.709 0.000 1.192 215 L HN 0.674 nan 8.230 nan 0.000 0.425 216 c N 3.240 121.684 118.600 -0.260 0.000 2.225 216 c HA 0.499 5.073 4.570 0.008 0.000 0.323 216 c C 1.060 175.174 174.090 0.039 0.000 1.164 216 c CA -0.958 55.330 56.329 -0.068 0.000 1.565 216 c CB 0.127 42.609 42.510 -0.046 0.000 2.124 216 c HN 0.927 nan 8.230 nan 0.000 0.461 217 G N 1.816 110.631 108.800 0.024 0.000 2.432 217 G HA2 0.452 4.417 3.960 0.008 0.000 0.257 217 G HA3 0.452 4.417 3.960 0.008 0.000 0.257 217 G C 0.798 175.628 174.900 -0.117 0.000 1.238 217 G CA 0.232 45.344 45.100 0.021 0.000 0.838 217 G HN 0.960 nan 8.290 nan 0.000 0.547 218 A N 0.983 123.653 122.820 -0.250 0.000 2.016 218 A HA 0.414 4.739 4.320 0.008 0.000 0.217 218 A C 2.160 179.347 177.584 -0.661 0.000 1.162 218 A CA 1.588 53.280 52.037 -0.575 0.000 0.662 218 A CB -0.441 17.987 19.000 -0.953 0.000 0.812 218 A HN 2.301 nan 8.150 nan 0.000 0.450 219 G N -2.303 106.292 108.800 -0.341 0.000 2.175 219 G HA2 -0.211 3.753 3.960 0.008 0.000 0.244 219 G HA3 -0.211 3.753 3.960 0.008 0.000 0.244 219 G C 0.124 175.114 174.900 0.150 0.000 0.982 219 G CA 0.488 45.547 45.100 -0.068 0.000 0.641 219 G HN 1.520 nan 8.290 nan 0.000 0.527 220 F N -2.539 117.457 119.950 0.078 0.000 2.741 220 F HA 0.776 5.308 4.527 0.008 0.000 0.313 220 F C -3.002 172.808 175.800 0.017 0.000 1.153 220 F CA -2.861 55.169 58.000 0.050 0.000 0.931 220 F CB 0.221 39.246 39.000 0.041 0.000 1.335 220 F HN -0.058 nan 8.300 nan 0.000 0.460 221 P HA 0.354 nan 4.420 nan 0.000 0.271 221 P C -1.140 176.259 177.300 0.165 0.000 1.216 221 P CA 0.071 63.239 63.100 0.115 0.000 0.776 221 P CB 0.704 32.450 31.700 0.078 0.000 0.881 222 L N 3.381 124.641 121.223 0.063 0.000 2.325 222 L HA 0.389 4.733 4.340 0.008 0.000 0.281 222 L C 0.726 177.619 176.870 0.038 0.000 1.004 222 L CA -0.976 53.903 54.840 0.065 0.000 0.823 222 L CB 1.333 43.397 42.059 0.009 0.000 1.236 222 L HN 0.412 nan 8.230 nan 0.000 0.415 223 N N 1.522 120.248 118.700 0.044 0.000 2.327 223 N HA -0.008 4.737 4.740 0.008 0.000 0.257 223 N C 0.663 176.178 175.510 0.008 0.000 1.281 223 N CA -0.423 52.638 53.050 0.018 0.000 0.942 223 N CB 0.416 38.913 38.487 0.016 0.000 1.199 223 N HN 0.632 nan 8.380 nan 0.000 0.532 224 Q N -0.575 119.221 119.800 -0.007 0.000 2.112 224 Q HA -0.187 4.158 4.340 0.008 0.000 0.206 224 Q C 1.216 177.215 176.000 -0.003 0.000 0.987 224 Q CA 2.101 57.896 55.803 -0.014 0.000 0.858 224 Q CB -0.163 28.557 28.738 -0.030 0.000 0.905 224 Q HN 0.736 nan 8.270 nan 0.000 0.420 225 S N 0.333 116.034 115.700 0.001 0.000 2.395 225 S HA -0.083 4.391 4.470 0.008 0.000 0.225 225 S C 1.533 176.145 174.600 0.020 0.000 1.027 225 S CA 1.001 59.205 58.200 0.007 0.000 0.965 225 S CB -0.070 63.132 63.200 0.003 0.000 0.812 225 S HN 0.424 nan 8.310 nan 0.000 0.482 226 E N 0.657 120.873 120.200 0.027 0.000 2.106 226 E HA -0.078 4.276 4.350 0.008 0.000 0.192 226 E C 1.997 178.619 176.600 0.037 0.000 0.984 226 E CA 0.954 57.379 56.400 0.042 0.000 0.806 226 E CB -0.204 29.535 29.700 0.065 0.000 0.750 226 E HN 0.255 nan 8.360 nan 0.000 0.458 227 V N 1.137 121.068 119.914 0.029 0.000 2.970 227 V HA -0.128 3.997 4.120 0.008 0.000 0.260 227 V C 1.747 177.869 176.094 0.048 0.000 1.100 227 V CA 1.062 63.377 62.300 0.024 0.000 1.122 227 V CB -0.135 31.696 31.823 0.014 0.000 0.721 227 V HN 0.229 nan 8.190 nan 0.000 0.483 228 L N -0.200 121.054 121.223 0.053 0.000 2.270 228 L HA 0.152 4.497 4.340 0.008 0.000 0.210 228 L C 2.355 179.260 176.870 0.058 0.000 1.104 228 L CA 1.153 56.039 54.840 0.076 0.000 0.804 228 L CB -0.446 41.648 42.059 0.057 0.000 0.937 228 L HN 0.381 nan 8.230 nan 0.000 0.450 229 A N -1.583 121.260 122.820 0.038 0.000 2.303 229 A HA 0.114 4.439 4.320 0.008 0.000 0.217 229 A C 1.144 178.739 177.584 0.019 0.000 1.205 229 A CA 0.006 52.060 52.037 0.028 0.000 0.875 229 A CB 0.133 19.148 19.000 0.025 0.000 0.910 229 A HN 0.200 nan 8.150 nan 0.000 0.501 230 S N 0.093 115.804 115.700 0.018 0.000 2.562 230 S HA 0.462 4.937 4.470 0.008 0.000 0.275 230 S C -0.143 174.450 174.600 -0.011 0.000 1.281 230 S CA -0.376 57.830 58.200 0.009 0.000 1.045 230 S CB 0.852 64.059 63.200 0.012 0.000 0.962 230 S HN 0.202 nan 8.310 nan 0.000 0.503 231 V N 4.922 124.828 119.914 -0.014 0.000 2.470 231 V HA 0.341 4.466 4.120 0.008 0.000 0.276 231 V C 1.451 177.541 176.094 -0.007 0.000 1.040 231 V CA 0.446 62.730 62.300 -0.026 0.000 1.008 231 V CB 0.881 32.687 31.823 -0.029 0.000 0.990 231 V HN 1.100 nan 8.190 nan 0.000 0.477 232 G N 2.734 111.538 108.800 0.007 0.000 3.126 232 G HA2 0.569 4.534 3.960 0.008 0.000 0.224 232 G HA3 0.569 4.534 3.960 0.008 0.000 0.224 232 G C 0.530 175.470 174.900 0.066 0.000 1.142 232 G CA 0.545 45.721 45.100 0.128 0.000 0.759 232 G HN 1.301 nan 8.290 nan 0.000 0.550 233 G N -0.942 107.845 108.800 -0.022 0.000 2.302 233 G HA2 0.360 4.325 3.960 0.008 0.000 0.276 233 G HA3 0.360 4.325 3.960 0.008 0.000 0.276 233 G C -1.192 173.678 174.900 -0.051 0.000 1.316 233 G CA -0.159 44.897 45.100 -0.073 0.000 0.988 233 G HN 0.696 nan 8.290 nan 0.000 0.479 234 S N -0.389 115.289 115.700 -0.037 0.000 2.547 234 S HA 0.706 5.181 4.470 0.008 0.000 0.281 234 S C -0.472 174.149 174.600 0.035 0.000 1.118 234 S CA -0.437 57.766 58.200 0.004 0.000 0.947 234 S CB 1.738 64.949 63.200 0.018 0.000 1.053 234 S HN 0.901 nan 8.310 nan 0.000 0.482 235 M N 4.556 124.176 119.600 0.034 0.000 2.043 235 M HA 0.491 4.976 4.480 0.008 0.000 0.322 235 M C -1.773 174.564 176.300 0.061 0.000 0.962 235 M CA -0.683 54.645 55.300 0.046 0.000 0.927 235 M CB 0.240 32.833 32.600 -0.012 0.000 1.466 235 M HN 0.454 nan 8.290 nan 0.000 0.412 236 I N 6.528 127.143 120.570 0.076 0.000 2.297 236 I HA 0.288 4.463 4.170 0.008 0.000 0.291 236 I C -0.156 175.956 176.117 -0.008 0.000 1.033 236 I CA -0.526 60.765 61.300 -0.016 0.000 1.253 236 I CB 0.612 38.550 38.000 -0.104 0.000 1.396 236 I HN 0.608 nan 8.210 nan 0.000 0.476 237 I N 5.465 126.047 120.570 0.019 0.000 2.312 237 I HA 0.327 4.502 4.170 0.008 0.000 0.291 237 I C 1.240 177.395 176.117 0.062 0.000 1.031 237 I CA 0.069 61.453 61.300 0.140 0.000 1.293 237 I CB 0.517 38.616 38.000 0.165 0.000 1.403 237 I HN 0.894 nan 8.210 nan 0.000 0.484 238 G N 4.408 113.290 108.800 0.137 0.000 2.157 238 G HA2 -0.095 3.870 3.960 0.008 0.000 0.239 238 G HA3 -0.095 3.870 3.960 0.008 0.000 0.239 238 G C 0.365 175.222 174.900 -0.072 0.000 0.982 238 G CA -0.082 45.068 45.100 0.084 0.000 0.650 238 G HN 1.178 nan 8.290 nan 0.000 0.527 239 G N -1.253 107.354 108.800 -0.321 0.000 2.488 239 G HA2 0.617 4.582 3.960 0.008 0.000 0.301 239 G HA3 0.617 4.582 3.960 0.008 0.000 0.301 239 G C -1.472 173.189 174.900 -0.399 0.000 1.339 239 G CA -0.499 44.333 45.100 -0.447 0.000 0.803 239 G HN 0.750 nan 8.290 nan 0.000 0.482 240 I N 1.168 121.643 120.570 -0.159 0.000 2.436 240 I HA 0.311 4.486 4.170 0.008 0.000 0.289 240 I C -1.208 174.966 176.117 0.094 0.000 1.010 240 I CA -0.646 60.656 61.300 0.002 0.000 1.098 240 I CB 2.130 40.119 38.000 -0.017 0.000 1.266 240 I HN 0.350 nan 8.210 nan 0.000 0.434 241 D N 5.821 126.340 120.400 0.199 0.000 2.373 241 D HA 0.163 4.808 4.640 0.008 0.000 0.227 241 D C 0.872 177.175 176.300 0.004 0.000 1.091 241 D CA -0.300 53.801 54.000 0.169 0.000 0.840 241 D CB 0.886 41.809 40.800 0.206 0.000 1.060 241 D HN 0.523 nan 8.370 nan 0.000 0.502 242 H N 1.784 120.960 119.070 0.176 0.000 2.545 242 H HA -0.081 4.480 4.556 0.008 0.000 0.282 242 H C 1.798 176.950 175.328 -0.293 0.000 1.020 242 H CA 0.864 56.871 56.048 -0.069 0.000 1.243 242 H CB 0.245 29.965 29.762 -0.071 0.000 1.377 242 H HN 0.390 nan 8.280 nan 0.000 0.581 243 S N 0.398 116.049 115.700 -0.081 0.000 2.522 243 S HA 0.018 4.492 4.470 0.008 0.000 0.227 243 S C 1.856 176.355 174.600 -0.168 0.000 0.986 243 S CA 0.082 58.212 58.200 -0.116 0.000 0.929 243 S CB -0.395 62.770 63.200 -0.059 0.000 0.769 243 S HN 0.286 nan 8.310 nan 0.000 0.529 244 L N 0.354 121.428 121.223 -0.249 0.000 2.558 244 L HA 0.312 4.656 4.340 0.008 0.000 0.225 244 L C 0.403 177.163 176.870 -0.183 0.000 1.128 244 L CA -0.166 54.473 54.840 -0.335 0.000 0.868 244 L CB -0.427 41.182 42.059 -0.750 0.000 1.006 244 L HN 0.568 nan 8.230 nan 0.000 0.454 245 Y N -2.374 117.812 120.300 -0.189 0.000 2.644 245 Y HA 0.690 5.245 4.550 0.008 0.000 0.338 245 Y C -0.334 175.587 175.900 0.035 0.000 1.119 245 Y CA -1.556 56.532 58.100 -0.021 0.000 1.060 245 Y CB 0.937 39.462 38.460 0.109 0.000 1.294 245 Y HN -0.103 nan 8.280 nan 0.000 0.472 246 T N -0.971 113.702 114.554 0.199 0.000 2.924 246 T HA 0.784 5.139 4.350 0.008 0.000 0.291 246 T C 0.372 175.213 174.700 0.234 0.000 1.045 246 T CA -0.231 61.924 62.100 0.091 0.000 1.015 246 T CB 1.085 69.994 68.868 0.068 0.000 1.103 246 T HN 2.297 nan 8.240 nan 0.000 0.496 247 G N 1.563 110.456 108.800 0.155 0.000 2.598 247 G HA2 -0.070 3.895 3.960 0.008 0.000 0.244 247 G HA3 -0.070 3.895 3.960 0.008 0.000 0.244 247 G C -0.202 174.870 174.900 0.287 0.000 1.302 247 G CA -0.270 44.947 45.100 0.194 0.000 0.903 247 G HN 1.255 nan 8.290 nan 0.000 0.575 248 S N -0.538 115.306 115.700 0.240 0.000 2.617 248 S HA 0.652 5.127 4.470 0.008 0.000 0.283 248 S C 0.454 175.089 174.600 0.058 0.000 1.189 248 S CA -0.568 57.721 58.200 0.148 0.000 1.036 248 S CB 1.402 64.609 63.200 0.013 0.000 1.014 248 S HN 0.635 nan 8.310 nan 0.000 0.522 249 L N 2.133 123.261 121.223 -0.157 0.000 2.305 249 L HA 0.366 4.711 4.340 0.008 0.000 0.281 249 L C -1.095 175.428 176.870 -0.579 0.000 1.085 249 L CA -0.209 54.391 54.840 -0.400 0.000 0.813 249 L CB 0.489 42.227 42.059 -0.536 0.000 1.157 249 L HN 0.641 nan 8.230 nan 0.000 0.436 250 W N 2.748 123.664 121.300 -0.640 0.000 2.587 250 W HA 0.458 5.123 4.660 0.008 0.000 0.324 250 W C -0.733 175.188 176.519 -0.996 0.000 1.040 250 W CA -0.287 56.532 57.345 -0.877 0.000 1.222 250 W CB 1.098 29.729 29.460 -1.381 0.000 1.381 250 W HN 0.199 nan 8.180 nan 0.000 0.483 251 Y N 1.477 121.580 120.300 -0.329 0.000 2.360 251 Y HA 0.544 5.098 4.550 0.008 0.000 0.337 251 Y C 0.574 176.630 175.900 0.260 0.000 1.039 251 Y CA -0.817 57.251 58.100 -0.053 0.000 1.109 251 Y CB 2.085 40.502 38.460 -0.071 0.000 1.201 251 Y HN 0.161 nan 8.280 nan 0.000 0.458 252 T N 4.501 119.375 114.554 0.534 0.000 2.856 252 T HA 0.501 4.856 4.350 0.008 0.000 0.283 252 T C -2.853 172.028 174.700 0.301 0.000 1.008 252 T CA -2.617 59.774 62.100 0.484 0.000 0.997 252 T CB 1.108 70.239 68.868 0.438 0.000 0.992 252 T HN 0.251 nan 8.240 nan 0.000 0.454 253 P HA 0.258 nan 4.420 nan 0.000 0.271 253 P C -0.539 176.868 177.300 0.178 0.000 1.216 253 P CA -0.156 63.047 63.100 0.171 0.000 0.776 253 P CB 0.331 32.116 31.700 0.140 0.000 0.881 254 I N 3.695 124.370 120.570 0.174 0.000 2.379 254 I HA 0.125 4.299 4.170 0.008 0.000 0.290 254 I C 1.966 178.183 176.117 0.167 0.000 1.063 254 I CA 0.042 61.469 61.300 0.211 0.000 1.351 254 I CB 0.569 38.723 38.000 0.256 0.000 1.410 254 I HN 0.452 nan 8.210 nan 0.000 0.505 255 R N 5.734 126.346 120.500 0.187 0.000 2.081 255 R HA 0.008 4.353 4.340 0.008 0.000 0.235 255 R C 0.740 177.115 176.300 0.126 0.000 1.131 255 R CA 1.313 57.506 56.100 0.156 0.000 0.960 255 R CB 0.296 30.708 30.300 0.186 0.000 0.856 255 R HN 0.611 nan 8.270 nan 0.000 0.436 256 R N -0.099 120.508 120.500 0.179 0.000 2.594 256 R HA 0.101 4.446 4.340 0.008 0.000 0.265 256 R C -1.610 174.786 176.300 0.161 0.000 1.070 256 R CA -0.504 55.656 56.100 0.099 0.000 0.909 256 R CB 1.587 31.881 30.300 -0.009 0.000 1.243 256 R HN 0.087 nan 8.270 nan 0.000 0.455 257 E N 4.947 125.069 120.200 -0.131 0.000 1.814 257 E HA 0.081 4.435 4.350 0.008 0.000 0.264 257 E C -0.204 176.282 176.600 -0.191 0.000 1.179 257 E CA -0.018 56.014 56.400 -0.614 0.000 0.972 257 E CB 0.295 29.385 29.700 -1.018 0.000 1.077 257 E HN 0.475 nan 8.360 nan 0.000 0.417 258 W N 1.898 123.110 121.300 -0.148 0.000 4.500 258 W HA 0.164 4.828 4.660 0.007 0.000 0.166 258 W C -0.374 176.120 176.519 -0.042 0.000 3.462 258 W CA -0.286 57.019 57.345 -0.066 0.000 1.183 258 W CB -0.458 28.955 29.460 -0.079 0.000 2.096 258 W HN 0.064 nan 8.180 nan 0.000 0.378 259 Y N 0.818 120.851 120.300 -0.446 0.000 2.282 259 Y HA 0.281 4.836 4.550 0.009 0.000 0.335 259 Y C -0.036 175.757 175.900 -0.178 0.000 1.335 259 Y CA -0.163 57.697 58.100 -0.398 0.000 1.529 259 Y CB -0.012 38.069 38.460 -0.631 0.000 1.429 259 Y HN -0.135 nan 8.280 nan 0.000 0.563 260 Y N 0.878 121.360 120.300 0.305 0.000 2.568 260 Y HA 0.114 4.669 4.550 0.008 0.000 0.338 260 Y C 0.369 176.404 175.900 0.225 0.000 1.245 260 Y CA -0.325 57.971 58.100 0.327 0.000 1.667 260 Y CB -0.275 38.408 38.460 0.372 0.000 1.568 260 Y HN 0.406 nan 8.280 nan 0.000 0.471 261 E N 3.106 123.491 120.200 0.308 0.000 2.259 261 E HA 0.463 4.817 4.350 0.008 0.000 0.281 261 E C -0.791 175.958 176.600 0.248 0.000 1.027 261 E CA -0.592 55.962 56.400 0.257 0.000 0.838 261 E CB 0.845 30.774 29.700 0.383 0.000 1.066 261 E HN 0.436 nan 8.360 nan 0.000 0.401 262 V N 1.643 121.672 119.914 0.192 0.000 3.155 262 V HA 0.636 4.761 4.120 0.008 0.000 0.313 262 V C -0.468 175.702 176.094 0.126 0.000 1.162 262 V CA -1.003 61.394 62.300 0.161 0.000 1.048 262 V CB 1.693 33.604 31.823 0.147 0.000 1.092 262 V HN 0.612 nan 8.190 nan 0.000 0.447 263 I N 1.872 122.500 120.570 0.096 0.000 2.410 263 I HA 0.475 4.650 4.170 0.008 0.000 0.286 263 I C -0.685 175.449 176.117 0.027 0.000 1.009 263 I CA -0.413 60.936 61.300 0.083 0.000 1.111 263 I CB 1.786 39.843 38.000 0.095 0.000 1.262 263 I HN 0.501 nan 8.210 nan 0.000 0.443 264 I N 6.743 127.334 120.570 0.035 0.000 2.371 264 I HA 0.096 4.271 4.170 0.008 0.000 0.290 264 I C 1.165 177.328 176.117 0.077 0.000 1.028 264 I CA -0.209 61.082 61.300 -0.014 0.000 1.345 264 I CB 1.547 39.522 38.000 -0.041 0.000 1.407 264 I HN 0.503 nan 8.210 nan 0.000 0.501 265 V N 2.962 122.890 119.914 0.023 0.000 3.643 265 V HA 0.398 4.523 4.120 0.008 0.000 0.280 265 V C 0.507 176.632 176.094 0.051 0.000 1.351 265 V CA 0.065 62.404 62.300 0.064 0.000 1.073 265 V CB -0.118 31.715 31.823 0.017 0.000 0.863 265 V HN 0.881 nan 8.190 nan 0.000 0.436 266 R N -0.398 120.068 120.500 -0.056 0.000 2.664 266 R HA 0.659 5.003 4.340 0.008 0.000 0.260 266 R C -2.501 173.614 176.300 -0.309 0.000 1.062 266 R CA -0.363 55.622 56.100 -0.191 0.000 0.902 266 R CB 2.534 32.492 30.300 -0.571 0.000 1.258 266 R HN 0.046 nan 8.270 nan 0.000 0.465 267 V N 2.690 122.376 119.914 -0.380 0.000 2.638 267 V HA 0.495 4.620 4.120 0.008 0.000 0.306 267 V C -0.805 175.196 176.094 -0.154 0.000 1.052 267 V CA -0.735 61.357 62.300 -0.346 0.000 0.885 267 V CB 2.021 33.472 31.823 -0.620 0.000 0.999 267 V HN 0.788 nan 8.190 nan 0.000 0.424 268 E N 4.254 124.414 120.200 -0.066 0.000 2.288 268 E HA 0.609 4.964 4.350 0.008 0.000 0.268 268 E C -1.514 175.077 176.600 -0.015 0.000 0.885 268 E CA -0.881 55.503 56.400 -0.025 0.000 0.767 268 E CB 2.807 32.525 29.700 0.029 0.000 1.220 268 E HN 0.363 nan 8.360 nan 0.000 0.427 269 I N 3.050 123.618 120.570 -0.002 0.000 2.382 269 I HA 0.190 4.364 4.170 0.008 0.000 0.285 269 I C -0.119 176.024 176.117 0.043 0.000 1.007 269 I CA -0.686 60.628 61.300 0.023 0.000 1.142 269 I CB 0.727 38.734 38.000 0.012 0.000 1.289 269 I HN 0.585 nan 8.210 nan 0.000 0.453 270 N N 5.171 123.913 118.700 0.070 0.000 2.721 270 N HA -0.215 4.529 4.740 0.008 0.000 0.249 270 N C 1.217 176.752 175.510 0.043 0.000 1.072 270 N CA 1.364 54.454 53.050 0.067 0.000 0.710 270 N CB -0.826 37.705 38.487 0.074 0.000 0.993 270 N HN 1.117 nan 8.380 nan 0.000 0.547 271 G N -1.056 107.764 108.800 0.034 0.000 2.205 271 G HA2 -0.382 3.583 3.960 0.008 0.000 0.261 271 G HA3 -0.382 3.583 3.960 0.008 0.000 0.261 271 G C -0.083 174.819 174.900 0.004 0.000 0.980 271 G CA 0.659 45.772 45.100 0.022 0.000 0.632 271 G HN 0.685 nan 8.290 nan 0.000 0.533 272 Q N 1.024 120.826 119.800 0.003 0.000 2.294 272 Q HA 0.433 4.778 4.340 0.008 0.000 0.257 272 Q C -0.449 175.537 176.000 -0.024 0.000 0.955 272 Q CA -0.654 55.143 55.803 -0.011 0.000 0.936 272 Q CB 0.600 29.335 28.738 -0.005 0.000 1.188 272 Q HN 0.223 nan 8.270 nan 0.000 0.420 273 D N 3.651 124.027 120.400 -0.040 0.000 2.487 273 D HA -0.097 4.548 4.640 0.008 0.000 0.243 273 D C 0.654 176.943 176.300 -0.018 0.000 1.154 273 D CA 0.061 54.031 54.000 -0.051 0.000 0.876 273 D CB 0.921 41.681 40.800 -0.067 0.000 1.161 273 D HN 0.629 nan 8.370 nan 0.000 0.478 274 L N 4.390 125.615 121.223 0.003 0.000 2.362 274 L HA -0.019 4.326 4.340 0.008 0.000 0.219 274 L C 1.499 178.405 176.870 0.060 0.000 1.134 274 L CA 1.178 56.042 54.840 0.039 0.000 0.807 274 L CB -0.690 41.410 42.059 0.067 0.000 0.927 274 L HN 0.817 nan 8.230 nan 0.000 0.447 275 K N -0.470 119.966 120.400 0.060 0.000 3.071 275 K HA -0.234 4.090 4.320 0.008 0.000 0.265 275 K C -0.409 176.189 176.600 -0.003 0.000 1.060 275 K CA 0.593 56.892 56.287 0.020 0.000 0.767 275 K CB -1.142 31.352 32.500 -0.010 0.000 1.241 275 K HN 0.401 nan 8.250 nan 0.000 0.486 276 M N 0.626 120.227 119.600 0.002 0.000 2.528 276 M HA 0.180 4.664 4.480 0.008 0.000 0.318 276 M C 0.222 176.347 176.300 -0.292 0.000 1.195 276 M CA -0.841 54.361 55.300 -0.162 0.000 1.000 276 M CB 0.913 33.369 32.600 -0.241 0.000 1.615 276 M HN 0.082 nan 8.290 nan 0.000 0.469 277 D N 1.279 121.518 120.400 -0.269 0.000 2.487 277 D HA -0.019 4.626 4.640 0.008 0.000 0.243 277 D C 1.083 177.130 176.300 -0.421 0.000 1.154 277 D CA -0.150 53.706 54.000 -0.240 0.000 0.876 277 D CB 0.989 41.687 40.800 -0.171 0.000 1.161 277 D HN 0.849 nan 8.370 nan 0.000 0.478 278 c N 3.684 122.094 118.600 -0.317 0.000 2.409 278 c HA -0.034 4.541 4.570 0.008 0.000 0.288 278 c C 2.211 176.178 174.090 -0.205 0.000 1.395 278 c CA 0.144 56.281 56.329 -0.320 0.000 1.792 278 c CB -0.810 41.711 42.510 0.019 0.000 1.847 278 c HN 0.714 nan 8.230 nan 0.000 0.534 279 K N 0.863 121.182 120.400 -0.135 0.000 2.211 279 K HA -0.106 4.219 4.320 0.008 0.000 0.203 279 K C 2.037 178.616 176.600 -0.035 0.000 1.050 279 K CA 1.229 57.509 56.287 -0.011 0.000 0.945 279 K CB -0.142 32.377 32.500 0.032 0.000 0.732 279 K HN 0.482 nan 8.250 nan 0.000 0.451 280 E N -0.075 120.004 120.200 -0.200 0.000 2.204 280 E HA -0.185 4.170 4.350 0.008 0.000 0.194 280 E C 1.647 178.242 176.600 -0.007 0.000 0.989 280 E CA 1.166 57.475 56.400 -0.151 0.000 0.824 280 E CB -0.212 29.335 29.700 -0.254 0.000 0.756 280 E HN 0.565 nan 8.360 nan 0.000 0.477 281 Y N 0.648 120.973 120.300 0.042 0.000 2.421 281 Y HA -0.024 4.531 4.550 0.008 0.000 0.292 281 Y C 1.348 177.272 175.900 0.041 0.000 1.136 281 Y CA 0.281 58.399 58.100 0.030 0.000 1.255 281 Y CB 0.205 38.668 38.460 0.004 0.000 0.991 281 Y HN 0.003 nan 8.280 nan 0.000 0.552 282 N N -0.923 117.895 118.700 0.196 0.000 2.351 282 N HA -0.008 4.736 4.740 0.008 0.000 0.254 282 N C -1.205 174.384 175.510 0.131 0.000 1.241 282 N CA -0.081 53.063 53.050 0.157 0.000 0.883 282 N CB 0.286 38.879 38.487 0.177 0.000 1.202 282 N HN 0.191 nan 8.380 nan 0.000 0.512 283 Y N 2.972 123.225 120.300 -0.078 0.000 2.404 283 Y HA 0.160 4.715 4.550 0.008 0.000 0.344 283 Y C 0.675 176.441 175.900 -0.223 0.000 0.970 283 Y CA -1.159 56.762 58.100 -0.299 0.000 1.180 283 Y CB 0.525 38.788 38.460 -0.329 0.000 1.138 283 Y HN 0.009 nan 8.280 nan 0.000 0.510 284 D N 3.713 123.697 120.400 -0.694 0.000 2.349 284 D HA 0.093 4.738 4.640 0.008 0.000 0.214 284 D C -0.499 175.827 176.300 0.044 0.000 1.063 284 D CA 0.152 53.872 54.000 -0.467 0.000 0.847 284 D CB 0.094 40.660 40.800 -0.390 0.000 0.933 284 D HN 0.624 nan 8.370 nan 0.000 0.513 285 K N -2.340 118.061 120.400 0.003 0.000 2.658 285 K HA 0.564 4.888 4.320 0.008 0.000 0.293 285 K C -1.592 175.015 176.600 0.012 0.000 1.026 285 K CA -0.877 55.467 56.287 0.095 0.000 0.871 285 K CB 0.975 33.549 32.500 0.123 0.000 1.524 285 K HN -0.185 nan 8.250 nan 0.000 0.400 286 S N 0.988 116.713 115.700 0.042 0.000 2.561 286 S HA 0.648 5.123 4.470 0.008 0.000 0.303 286 S C -0.561 174.043 174.600 0.007 0.000 1.110 286 S CA -0.859 57.350 58.200 0.015 0.000 1.034 286 S CB 0.563 63.793 63.200 0.050 0.000 1.010 286 S HN 0.576 nan 8.310 nan 0.000 0.482 287 I N -0.607 119.942 120.570 -0.035 0.000 2.934 287 I HA 0.802 4.976 4.170 0.008 0.000 0.306 287 I C -1.250 174.921 176.117 0.091 0.000 1.110 287 I CA -1.285 60.019 61.300 0.007 0.000 1.019 287 I CB 1.855 39.759 38.000 -0.159 0.000 1.227 287 I HN 0.248 nan 8.210 nan 0.000 0.434 288 V N 2.691 122.728 119.914 0.205 0.000 2.350 288 V HA 0.400 4.525 4.120 0.008 0.000 0.276 288 V C -0.924 175.330 176.094 0.267 0.000 1.028 288 V CA 0.063 62.507 62.300 0.240 0.000 0.860 288 V CB 0.922 32.898 31.823 0.256 0.000 0.990 288 V HN 0.746 nan 8.190 nan 0.000 0.453 289 D N 2.902 123.414 120.400 0.187 0.000 2.358 289 D HA 0.212 4.857 4.640 0.008 0.000 0.253 289 D C 1.050 177.422 176.300 0.120 0.000 1.288 289 D CA -0.106 53.985 54.000 0.152 0.000 0.950 289 D CB 1.866 42.724 40.800 0.098 0.000 1.197 289 D HN 0.476 nan 8.370 nan 0.000 0.550 290 S N 1.256 117.017 115.700 0.102 0.000 2.507 290 S HA 0.009 4.484 4.470 0.008 0.000 0.235 290 S C 1.712 176.350 174.600 0.063 0.000 0.988 290 S CA 0.564 58.812 58.200 0.079 0.000 0.944 290 S CB 0.087 63.306 63.200 0.030 0.000 0.762 290 S HN 0.391 nan 8.310 nan 0.000 0.526 291 G N 0.354 109.178 108.800 0.041 0.000 3.233 291 G HA2 0.365 4.329 3.960 0.008 0.000 0.227 291 G HA3 0.365 4.329 3.960 0.008 0.000 0.227 291 G C -0.088 174.824 174.900 0.021 0.000 1.175 291 G CA -0.157 44.944 45.100 0.002 0.000 0.781 291 G HN 0.459 nan 8.290 nan 0.000 0.542 292 T N -0.428 114.156 114.554 0.049 0.000 2.848 292 T HA 0.346 4.701 4.350 0.008 0.000 0.285 292 T C 1.185 175.921 174.700 0.059 0.000 0.995 292 T CA -0.406 61.721 62.100 0.044 0.000 0.970 292 T CB 2.064 70.954 68.868 0.036 0.000 0.976 292 T HN -0.046 nan 8.240 nan 0.000 0.441 293 T N 2.854 117.439 114.554 0.052 0.000 2.701 293 T HA -0.024 4.331 4.350 0.008 0.000 0.263 293 T C 1.081 175.813 174.700 0.053 0.000 1.040 293 T CA 1.056 63.194 62.100 0.062 0.000 1.147 293 T CB -0.116 68.780 68.868 0.047 0.000 0.865 293 T HN 0.422 nan 8.240 nan 0.000 0.426 294 N N 1.263 119.978 118.700 0.025 0.000 2.445 294 N HA 0.342 5.087 4.740 0.008 0.000 0.264 294 N C -0.698 174.816 175.510 0.007 0.000 1.227 294 N CA -0.711 52.341 53.050 0.002 0.000 0.963 294 N CB 0.278 38.744 38.487 -0.035 0.000 1.188 294 N HN 0.092 nan 8.380 nan 0.000 0.491 295 L N 1.329 122.546 121.223 -0.009 0.000 2.315 295 L HA 0.247 4.591 4.340 0.008 0.000 0.283 295 L C -0.181 176.680 176.870 -0.016 0.000 1.089 295 L CA 0.156 54.994 54.840 -0.003 0.000 0.833 295 L CB -0.245 41.806 42.059 -0.014 0.000 1.170 295 L HN 0.350 nan 8.230 nan 0.000 0.442 296 R N 6.031 126.525 120.500 -0.010 0.000 2.393 296 R HA 0.677 5.021 4.340 0.008 0.000 0.310 296 R C -1.200 175.104 176.300 0.007 0.000 0.968 296 R CA -0.754 55.333 56.100 -0.022 0.000 0.867 296 R CB 1.402 31.672 30.300 -0.049 0.000 1.124 296 R HN 0.607 nan 8.270 nan 0.000 0.450 297 L N 3.682 124.937 121.223 0.053 0.000 2.362 297 L HA 0.504 4.849 4.340 0.008 0.000 0.271 297 L C -2.314 174.615 176.870 0.099 0.000 1.002 297 L CA -2.689 52.214 54.840 0.105 0.000 0.818 297 L CB 2.238 44.419 42.059 0.202 0.000 1.298 297 L HN 0.250 nan 8.230 nan 0.000 0.420 298 P HA -0.051 nan 4.420 nan 0.000 0.265 298 P C 0.335 177.722 177.300 0.144 0.000 1.187 298 P CA 0.141 63.294 63.100 0.089 0.000 0.766 298 P CB 0.638 32.417 31.700 0.132 0.000 0.820 299 K N 3.816 124.286 120.400 0.117 0.000 2.049 299 K HA -0.300 4.024 4.320 0.008 0.000 0.219 299 K C 1.365 178.078 176.600 0.189 0.000 1.056 299 K CA 2.175 58.549 56.287 0.146 0.000 0.946 299 K CB -0.160 32.401 32.500 0.102 0.000 0.723 299 K HN 0.307 nan 8.250 nan 0.000 0.453 300 K N -0.100 120.384 120.400 0.139 0.000 2.097 300 K HA -0.092 4.233 4.320 0.008 0.000 0.206 300 K C 2.028 178.695 176.600 0.112 0.000 1.049 300 K CA 1.403 57.751 56.287 0.100 0.000 0.933 300 K CB 0.049 32.577 32.500 0.046 0.000 0.717 300 K HN 0.045 nan 8.250 nan 0.000 0.442 301 V N 0.885 120.890 119.914 0.153 0.000 2.453 301 V HA -0.199 3.926 4.120 0.008 0.000 0.247 301 V C 1.908 178.095 176.094 0.155 0.000 1.048 301 V CA 1.383 63.788 62.300 0.174 0.000 1.049 301 V CB -0.498 31.469 31.823 0.240 0.000 0.672 301 V HN 0.205 nan 8.190 nan 0.000 0.457 302 F N 1.575 121.562 119.950 0.062 0.000 2.102 302 F HA -0.186 4.346 4.527 0.008 0.000 0.298 302 F C 2.375 178.208 175.800 0.055 0.000 1.105 302 F CA 2.117 60.153 58.000 0.060 0.000 1.239 302 F CB -0.240 38.797 39.000 0.061 0.000 0.991 302 F HN 0.206 nan 8.300 nan 0.000 0.474 303 E N 0.232 120.475 120.200 0.071 0.000 2.085 303 E HA -0.220 4.135 4.350 0.008 0.000 0.194 303 E C 2.363 178.886 176.600 -0.129 0.000 0.994 303 E CA 1.140 57.511 56.400 -0.048 0.000 0.801 303 E CB -0.473 29.266 29.700 0.065 0.000 0.743 303 E HN 0.517 nan 8.360 nan 0.000 0.453 304 A N 1.386 124.170 122.820 -0.061 0.000 1.898 304 A HA -0.034 4.291 4.320 0.008 0.000 0.216 304 A C 2.372 179.894 177.584 -0.104 0.000 1.181 304 A CA 1.502 53.503 52.037 -0.061 0.000 0.620 304 A CB -0.532 18.469 19.000 0.002 0.000 0.819 304 A HN 0.283 nan 8.150 nan 0.000 0.442 305 A N -0.499 122.249 122.820 -0.119 0.000 1.898 305 A HA 0.014 4.339 4.320 0.008 0.000 0.216 305 A C 2.209 179.668 177.584 -0.207 0.000 1.181 305 A CA 1.728 53.687 52.037 -0.131 0.000 0.620 305 A CB -0.934 18.005 19.000 -0.101 0.000 0.819 305 A HN 0.372 nan 8.150 nan 0.000 0.442 306 V N 0.389 120.078 119.914 -0.376 0.000 2.343 306 V HA -0.278 3.846 4.120 0.008 0.000 0.247 306 V C 2.541 178.358 176.094 -0.462 0.000 1.051 306 V CA 2.392 64.407 62.300 -0.475 0.000 1.036 306 V CB -0.667 30.753 31.823 -0.672 0.000 0.654 306 V HN 0.699 nan 8.190 nan 0.000 0.451 307 K N -0.132 120.071 120.400 -0.328 0.000 2.057 307 K HA -0.209 4.116 4.320 0.008 0.000 0.207 307 K C 2.464 178.939 176.600 -0.208 0.000 1.049 307 K CA 1.832 57.964 56.287 -0.259 0.000 0.931 307 K CB -0.275 32.125 32.500 -0.167 0.000 0.714 307 K HN 0.407 nan 8.250 nan 0.000 0.440 308 S N 0.305 115.912 115.700 -0.156 0.000 2.387 308 S HA -0.022 4.453 4.470 0.008 0.000 0.226 308 S C 1.865 176.421 174.600 -0.074 0.000 1.026 308 S CA 0.794 58.938 58.200 -0.094 0.000 0.972 308 S CB -0.174 62.990 63.200 -0.060 0.000 0.814 308 S HN 0.343 nan 8.310 nan 0.000 0.477 309 I N 1.059 121.573 120.570 -0.093 0.000 2.353 309 I HA -0.135 4.039 4.170 0.008 0.000 0.248 309 I C 2.483 178.586 176.117 -0.024 0.000 1.119 309 I CA 1.029 62.345 61.300 0.026 0.000 1.417 309 I CB -0.257 37.825 38.000 0.137 0.000 1.078 309 I HN 0.243 nan 8.210 nan 0.000 0.421 310 K N 1.122 121.328 120.400 -0.324 0.000 2.026 310 K HA -0.153 4.172 4.320 0.008 0.000 0.208 310 K C 2.301 178.850 176.600 -0.085 0.000 1.048 310 K CA 1.602 57.712 56.287 -0.296 0.000 0.929 310 K CB -0.303 31.880 32.500 -0.529 0.000 0.713 310 K HN 0.299 nan 8.250 nan 0.000 0.439 311 A N 1.467 124.229 122.820 -0.097 0.000 1.933 311 A HA -0.115 4.210 4.320 0.008 0.000 0.218 311 A C 2.349 179.925 177.584 -0.014 0.000 1.175 311 A CA 1.855 53.862 52.037 -0.050 0.000 0.628 311 A CB -0.632 18.335 19.000 -0.054 0.000 0.814 311 A HN 0.346 nan 8.150 nan 0.000 0.444 312 A N 0.007 122.832 122.820 0.008 0.000 1.968 312 A HA 0.020 4.345 4.320 0.008 0.000 0.217 312 A C 2.167 179.764 177.584 0.021 0.000 1.169 312 A CA 1.855 53.911 52.037 0.032 0.000 0.638 312 A CB -0.594 18.451 19.000 0.075 0.000 0.812 312 A HN 1.001 nan 8.150 nan 0.000 0.446 313 S N -0.087 115.627 115.700 0.024 0.000 2.614 313 S HA 0.067 4.541 4.470 0.008 0.000 0.230 313 S C 1.384 175.992 174.600 0.014 0.000 0.952 313 S CA 0.617 58.788 58.200 -0.047 0.000 0.949 313 S CB -0.465 62.641 63.200 -0.157 0.000 0.786 313 S HN 0.750 nan 8.310 nan 0.000 0.478 314 S N 1.903 117.610 115.700 0.012 0.000 2.493 314 S HA -0.164 4.311 4.470 0.008 0.000 0.243 314 S C 1.819 176.401 174.600 -0.029 0.000 0.991 314 S CA 1.317 59.518 58.200 0.002 0.000 0.957 314 S CB -1.488 61.705 63.200 -0.012 0.000 0.756 314 S HN 0.783 nan 8.310 nan 0.000 0.521 315 T N -1.188 113.341 114.554 -0.041 0.000 3.072 315 T HA 0.144 4.499 4.350 0.008 0.000 0.266 315 T C 0.310 174.958 174.700 -0.087 0.000 1.127 315 T CA 0.285 62.352 62.100 -0.053 0.000 1.107 315 T CB -0.363 68.479 68.868 -0.043 0.000 0.910 315 T HN 0.601 nan 8.240 nan 0.000 0.513 316 E N 0.566 120.687 120.200 -0.132 0.000 2.256 316 E HA 0.518 4.873 4.350 0.008 0.000 0.268 316 E C -1.273 175.038 176.600 -0.481 0.000 0.877 316 E CA -1.064 55.148 56.400 -0.314 0.000 0.757 316 E CB 1.869 31.357 29.700 -0.355 0.000 1.183 316 E HN -0.022 nan 8.360 nan 0.000 0.418 317 K N 2.785 122.893 120.400 -0.487 0.000 2.211 317 K HA 0.387 4.712 4.320 0.008 0.000 0.275 317 K C -1.713 174.550 176.600 -0.562 0.000 1.024 317 K CA -0.159 55.930 56.287 -0.329 0.000 0.887 317 K CB 0.302 32.715 32.500 -0.144 0.000 1.084 317 K HN 0.281 nan 8.250 nan 0.000 0.463 318 F N 5.524 125.550 119.950 0.126 0.000 2.508 318 F HA 0.456 4.987 4.527 0.008 0.000 0.325 318 F C -1.646 174.229 175.800 0.126 0.000 1.090 318 F CA -2.113 55.862 58.000 -0.043 0.000 0.945 318 F CB 1.517 40.268 39.000 -0.415 0.000 1.156 318 F HN 0.526 nan 8.300 nan 0.000 0.463 319 P HA -0.003 nan 4.420 nan 0.000 0.269 319 P C -0.169 177.326 177.300 0.324 0.000 1.215 319 P CA -0.065 63.160 63.100 0.209 0.000 0.780 319 P CB 1.173 32.944 31.700 0.120 0.000 0.898 320 D N 2.208 122.788 120.400 0.300 0.000 2.149 320 D HA -0.127 4.518 4.640 0.008 0.000 0.198 320 D C 2.192 178.670 176.300 0.295 0.000 0.990 320 D CA 1.900 56.106 54.000 0.342 0.000 0.839 320 D CB -0.888 40.049 40.800 0.229 0.000 0.948 320 D HN 0.650 nan 8.370 nan 0.000 0.460 321 G N 0.111 109.039 108.800 0.214 0.000 2.450 321 G HA2 -0.279 3.686 3.960 0.008 0.000 0.220 321 G HA3 -0.279 3.686 3.960 0.008 0.000 0.220 321 G C 1.442 176.448 174.900 0.176 0.000 1.130 321 G CA 0.350 45.553 45.100 0.173 0.000 0.760 321 G HN 0.264 nan 8.290 nan 0.000 0.557 322 F N 0.421 120.368 119.950 -0.004 0.000 2.084 322 F HA 0.000 4.532 4.527 0.008 0.000 0.296 322 F C 2.256 177.975 175.800 -0.136 0.000 1.111 322 F CA 1.190 59.095 58.000 -0.158 0.000 1.224 322 F CB -0.373 38.390 39.000 -0.396 0.000 0.991 322 F HN 0.223 nan 8.300 nan 0.000 0.471 323 W N 0.525 121.816 121.300 -0.015 0.000 2.525 323 W HA -0.025 4.639 4.660 0.008 0.000 0.259 323 W C 1.795 178.422 176.519 0.180 0.000 1.253 323 W CA 0.374 57.623 57.345 -0.161 0.000 1.262 323 W CB -0.480 28.948 29.460 -0.054 0.000 1.122 323 W HN 0.004 nan 8.180 nan 0.000 0.607 324 L N 0.422 121.845 121.223 0.334 0.000 2.599 324 L HA 0.230 4.575 4.340 0.008 0.000 0.230 324 L C 1.905 178.891 176.870 0.194 0.000 1.141 324 L CA 0.666 55.674 54.840 0.280 0.000 0.877 324 L CB -0.954 41.222 42.059 0.196 0.000 1.009 324 L HN 0.249 nan 8.230 nan 0.000 0.447 325 G N 0.482 109.384 108.800 0.170 0.000 2.153 325 G HA2 -0.303 3.662 3.960 0.008 0.000 0.252 325 G HA3 -0.303 3.662 3.960 0.008 0.000 0.252 325 G C 0.676 175.613 174.900 0.063 0.000 0.994 325 G CA 0.705 45.864 45.100 0.098 0.000 0.698 325 G HN 0.543 nan 8.290 nan 0.000 0.521 326 E N -1.040 119.205 120.200 0.074 0.000 2.413 326 E HA 0.128 4.483 4.350 0.008 0.000 0.203 326 E C 1.062 177.707 176.600 0.076 0.000 0.957 326 E CA 0.135 56.576 56.400 0.069 0.000 0.950 326 E CB 0.476 30.218 29.700 0.071 0.000 0.957 326 E HN 0.586 nan 8.360 nan 0.000 0.497 327 Q N 1.677 121.536 119.800 0.099 0.000 2.337 327 Q HA 0.319 4.664 4.340 0.008 0.000 0.266 327 Q C -1.029 175.071 176.000 0.166 0.000 1.023 327 Q CA -1.019 54.852 55.803 0.113 0.000 0.829 327 Q CB 1.189 29.995 28.738 0.114 0.000 1.306 327 Q HN 0.021 nan 8.270 nan 0.000 0.449 328 L N 1.886 123.179 121.223 0.117 0.000 2.439 328 L HA 0.695 5.040 4.340 0.008 0.000 0.261 328 L C -0.473 176.432 176.870 0.058 0.000 1.153 328 L CA -0.553 54.364 54.840 0.128 0.000 0.808 328 L CB 0.606 42.701 42.059 0.061 0.000 1.126 328 L HN 0.340 nan 8.230 nan 0.000 0.460 329 V N -1.665 118.246 119.914 -0.005 0.000 2.680 329 V HA 0.838 4.963 4.120 0.008 0.000 0.309 329 V C -0.404 175.485 176.094 -0.341 0.000 1.052 329 V CA -0.574 61.541 62.300 -0.310 0.000 0.908 329 V CB 1.091 32.506 31.823 -0.680 0.000 1.001 329 V HN 1.061 nan 8.190 nan 0.000 0.431 330 c N 3.873 122.178 118.600 -0.492 0.000 2.712 330 c HA 0.783 5.358 4.570 0.008 0.000 0.308 330 c C -0.761 173.066 174.090 -0.439 0.000 1.201 330 c CA -0.475 55.673 56.329 -0.303 0.000 1.554 330 c CB 1.547 43.970 42.510 -0.145 0.000 2.117 330 c HN 0.990 nan 8.230 nan 0.000 0.480 331 W N 1.091 122.413 121.300 0.036 0.000 2.864 331 W HA 0.427 5.092 4.660 0.008 0.000 0.343 331 W C -0.114 176.414 176.519 0.014 0.000 1.109 331 W CA -0.465 56.893 57.345 0.022 0.000 1.192 331 W CB 1.194 30.663 29.460 0.015 0.000 1.426 331 W HN 0.715 nan 8.180 nan 0.000 0.529 332 Q N 1.619 121.564 119.800 0.242 0.000 2.333 332 Q HA 0.256 4.601 4.340 0.008 0.000 0.299 332 Q C 0.435 176.519 176.000 0.139 0.000 1.067 332 Q CA 0.144 56.030 55.803 0.139 0.000 0.943 332 Q CB 0.842 29.643 28.738 0.104 0.000 1.233 332 Q HN 0.475 nan 8.270 nan 0.000 0.401 333 A N 3.315 126.192 122.820 0.094 0.000 2.592 333 A HA 0.214 4.539 4.320 0.008 0.000 0.250 333 A C 1.278 178.910 177.584 0.080 0.000 1.017 333 A CA 0.934 53.019 52.037 0.080 0.000 0.794 333 A CB -1.038 17.988 19.000 0.044 0.000 0.917 333 A HN 1.452 nan 8.150 nan 0.000 0.515 334 G N 1.783 110.641 108.800 0.097 0.000 2.184 334 G HA2 -0.281 3.683 3.960 0.008 0.000 0.264 334 G HA3 -0.281 3.683 3.960 0.008 0.000 0.264 334 G C 0.912 175.851 174.900 0.066 0.000 0.975 334 G CA 1.360 46.515 45.100 0.092 0.000 0.642 334 G HN 2.238 nan 8.290 nan 0.000 0.536 335 T N -1.471 113.110 114.554 0.045 0.000 3.105 335 T HA 0.397 4.752 4.350 0.008 0.000 0.253 335 T C 0.925 175.465 174.700 -0.268 0.000 1.047 335 T CA 0.911 62.992 62.100 -0.031 0.000 0.944 335 T CB 0.171 69.061 68.868 0.037 0.000 1.016 335 T HN 0.387 nan 8.240 nan 0.000 0.544 336 T N 6.015 120.332 114.554 -0.395 0.000 2.822 336 T HA 0.130 4.484 4.350 0.008 0.000 0.288 336 T C -2.042 171.974 174.700 -1.141 0.000 0.991 336 T CA -0.471 60.958 62.100 -1.118 0.000 1.176 336 T CB 0.623 68.729 68.868 -1.270 0.000 0.951 336 T HN 0.280 nan 8.240 nan 0.000 0.526 337 P HA 0.115 nan 4.420 nan 0.000 0.220 337 P C 0.271 177.393 177.300 -0.297 0.000 1.806 337 P CA -0.413 62.359 63.100 -0.547 0.000 0.976 337 P CB -0.288 31.176 31.700 -0.393 0.000 1.952 338 W N 2.310 123.536 121.300 -0.122 0.000 2.305 338 W HA -0.281 4.384 4.660 0.008 0.000 0.308 338 W C 2.109 178.688 176.519 0.099 0.000 1.226 338 W CA 1.626 58.959 57.345 -0.020 0.000 1.253 338 W CB -1.508 27.923 29.460 -0.049 0.000 1.146 338 W HN 0.309 nan 8.180 nan 0.000 0.507 339 N N 1.521 120.381 118.700 0.265 0.000 2.443 339 N HA -0.180 4.564 4.740 0.008 0.000 0.184 339 N C 1.439 177.023 175.510 0.124 0.000 1.037 339 N CA 1.831 54.987 53.050 0.177 0.000 0.896 339 N CB -0.994 37.541 38.487 0.079 0.000 0.959 339 N HN 0.428 nan 8.380 nan 0.000 0.442 340 I N -4.015 116.606 120.570 0.085 0.000 3.059 340 I HA 0.222 4.397 4.170 0.008 0.000 0.270 340 I C -0.404 175.693 176.117 -0.033 0.000 1.238 340 I CA -0.145 61.144 61.300 -0.018 0.000 1.478 340 I CB -0.232 37.696 38.000 -0.121 0.000 1.097 340 I HN -0.161 nan 8.210 nan 0.000 0.455 341 F N 4.061 124.112 119.950 0.168 0.000 2.384 341 F HA 0.501 5.033 4.527 0.008 0.000 0.338 341 F C -1.928 174.033 175.800 0.268 0.000 1.103 341 F CA -2.535 55.623 58.000 0.262 0.000 1.157 341 F CB 0.477 39.641 39.000 0.273 0.000 1.167 341 F HN -0.108 nan 8.300 nan 0.000 0.529 342 P HA 0.202 nan 4.420 nan 0.000 0.279 342 P C -0.785 176.761 177.300 0.409 0.000 1.252 342 P CA -0.296 63.015 63.100 0.350 0.000 0.811 342 P CB 1.728 33.578 31.700 0.250 0.000 1.035 343 V N 0.096 120.173 119.914 0.271 0.000 2.953 343 V HA 0.472 4.597 4.120 0.008 0.000 0.304 343 V C 0.102 176.315 176.094 0.199 0.000 1.073 343 V CA -0.475 61.975 62.300 0.250 0.000 1.064 343 V CB 0.269 32.186 31.823 0.156 0.000 1.047 343 V HN 0.316 nan 8.190 nan 0.000 0.478 344 I N 2.633 123.309 120.570 0.177 0.000 2.436 344 I HA 0.453 4.627 4.170 0.008 0.000 0.289 344 I C -0.162 175.969 176.117 0.022 0.000 1.010 344 I CA -0.180 61.162 61.300 0.070 0.000 1.098 344 I CB 2.029 40.041 38.000 0.020 0.000 1.266 344 I HN 0.698 nan 8.210 nan 0.000 0.434 345 S N 7.071 122.753 115.700 -0.030 0.000 2.449 345 S HA 0.640 5.114 4.470 0.008 0.000 0.310 345 S C -0.447 174.069 174.600 -0.141 0.000 1.096 345 S CA -0.618 57.516 58.200 -0.111 0.000 1.095 345 S CB 1.332 64.452 63.200 -0.134 0.000 1.007 345 S HN 0.354 nan 8.310 nan 0.000 0.474 346 L N 3.721 124.794 121.223 -0.249 0.000 2.305 346 L HA 0.492 4.836 4.340 0.008 0.000 0.284 346 L C -1.299 175.347 176.870 -0.373 0.000 1.013 346 L CA -0.811 53.867 54.840 -0.270 0.000 0.819 346 L CB 0.699 42.571 42.059 -0.312 0.000 1.227 346 L HN 0.603 nan 8.230 nan 0.000 0.417 347 Y N 3.881 123.929 120.300 -0.419 0.000 2.313 347 Y HA 0.506 5.061 4.550 0.008 0.000 0.332 347 Y C 0.127 175.740 175.900 -0.478 0.000 1.071 347 Y CA -0.406 57.418 58.100 -0.459 0.000 1.169 347 Y CB 1.091 39.329 38.460 -0.369 0.000 1.192 347 Y HN 0.360 nan 8.280 nan 0.000 0.487 348 L N 4.098 124.959 121.223 -0.603 0.000 2.342 348 L HA 0.480 4.824 4.340 0.008 0.000 0.271 348 L C 0.056 176.707 176.870 -0.365 0.000 1.008 348 L CA -1.118 53.382 54.840 -0.567 0.000 0.818 348 L CB 1.796 43.323 42.059 -0.888 0.000 1.296 348 L HN 0.617 nan 8.230 nan 0.000 0.427 349 M N 1.654 121.195 119.600 -0.099 0.000 2.261 349 M HA 0.148 4.633 4.480 0.008 0.000 0.350 349 M C 0.457 176.872 176.300 0.191 0.000 1.343 349 M CA 0.427 55.759 55.300 0.054 0.000 1.003 349 M CB 0.524 33.175 32.600 0.085 0.000 1.848 349 M HN 0.727 nan 8.290 nan 0.000 0.456 350 G N 3.488 112.452 108.800 0.273 0.000 2.535 350 G HA2 0.255 4.220 3.960 0.008 0.000 0.303 350 G HA3 0.255 4.220 3.960 0.008 0.000 0.303 350 G C -0.074 175.002 174.900 0.293 0.000 1.237 350 G CA -0.482 44.878 45.100 0.432 0.000 0.986 350 G HN 0.895 nan 8.290 nan 0.000 0.494 351 E N -1.466 118.896 120.200 0.269 0.000 2.442 351 E HA 0.058 4.413 4.350 0.008 0.000 0.195 351 E C 0.271 176.945 176.600 0.124 0.000 1.030 351 E CA 0.015 56.514 56.400 0.164 0.000 0.869 351 E CB 0.533 30.297 29.700 0.107 0.000 0.857 351 E HN 0.073 nan 8.360 nan 0.000 0.505 352 V N 1.981 121.982 119.914 0.146 0.000 2.481 352 V HA 0.074 4.199 4.120 0.008 0.000 0.286 352 V C 0.445 176.605 176.094 0.110 0.000 1.042 352 V CA -0.593 61.774 62.300 0.111 0.000 0.928 352 V CB 1.645 33.536 31.823 0.113 0.000 0.986 352 V HN 0.054 nan 8.190 nan 0.000 0.462 353 T N 5.452 120.055 114.554 0.081 0.000 2.891 353 T HA -0.013 4.342 4.350 0.008 0.000 0.296 353 T C 0.952 175.700 174.700 0.080 0.000 1.025 353 T CA 0.555 62.699 62.100 0.073 0.000 1.149 353 T CB -0.309 68.591 68.868 0.053 0.000 1.007 353 T HN 0.868 nan 8.240 nan 0.000 0.528 354 N N 0.854 119.602 118.700 0.080 0.000 2.741 354 N HA -0.170 4.575 4.740 0.008 0.000 0.251 354 N C -0.133 175.440 175.510 0.105 0.000 1.112 354 N CA 0.969 54.066 53.050 0.080 0.000 0.750 354 N CB -0.789 37.736 38.487 0.063 0.000 1.119 354 N HN 0.843 nan 8.380 nan 0.000 0.561 355 Q N 0.513 120.394 119.800 0.134 0.000 2.353 355 Q HA 0.585 4.930 4.340 0.008 0.000 0.268 355 Q C -0.580 175.552 176.000 0.219 0.000 1.045 355 Q CA -0.499 55.410 55.803 0.177 0.000 0.811 355 Q CB 1.552 30.406 28.738 0.194 0.000 1.305 355 Q HN 0.294 nan 8.270 nan 0.000 0.447 356 S N 2.326 118.176 115.700 0.249 0.000 2.709 356 S HA 0.878 5.353 4.470 0.008 0.000 0.302 356 S C -0.810 173.983 174.600 0.322 0.000 1.127 356 S CA -0.709 57.639 58.200 0.247 0.000 0.905 356 S CB 1.177 64.486 63.200 0.182 0.000 1.151 356 S HN 0.600 nan 8.310 nan 0.000 0.510 357 F N -1.405 118.582 119.950 0.061 0.000 2.664 357 F HA 0.878 5.409 4.527 0.008 0.000 0.317 357 F C -0.725 174.904 175.800 -0.285 0.000 1.108 357 F CA -1.337 56.551 58.000 -0.187 0.000 0.957 357 F CB 1.374 40.024 39.000 -0.584 0.000 1.365 357 F HN 0.939 nan 8.300 nan 0.000 0.475 358 R N 1.918 122.195 120.500 -0.371 0.000 2.750 358 R HA 0.840 5.184 4.340 0.008 0.000 0.281 358 R C -1.514 174.522 176.300 -0.440 0.000 0.972 358 R CA -0.958 54.681 56.100 -0.770 0.000 0.912 358 R CB 2.508 31.955 30.300 -1.421 0.000 1.187 358 R HN 0.991 nan 8.270 nan 0.000 0.464 359 I N -0.741 119.517 120.570 -0.521 0.000 2.433 359 I HA 0.525 4.699 4.170 0.008 0.000 0.292 359 I C -1.089 174.900 176.117 -0.212 0.000 1.001 359 I CA -0.695 60.344 61.300 -0.434 0.000 1.119 359 I CB 2.513 39.940 38.000 -0.954 0.000 1.289 359 I HN 0.516 nan 8.210 nan 0.000 0.438 360 T N 7.626 122.206 114.554 0.043 0.000 2.792 360 T HA 0.616 4.971 4.350 0.008 0.000 0.280 360 T C -0.108 174.715 174.700 0.206 0.000 0.990 360 T CA -0.444 61.702 62.100 0.077 0.000 0.960 360 T CB 1.348 70.227 68.868 0.019 0.000 0.939 360 T HN 0.642 nan 8.240 nan 0.000 0.439 361 I N 0.935 121.617 120.570 0.186 0.000 2.648 361 I HA 0.717 4.892 4.170 0.008 0.000 0.304 361 I C -0.911 175.309 176.117 0.171 0.000 1.009 361 I CA -1.341 60.058 61.300 0.165 0.000 1.114 361 I CB 1.346 39.475 38.000 0.216 0.000 1.293 361 I HN 0.403 nan 8.210 nan 0.000 0.449 362 L N 3.447 124.722 121.223 0.086 0.000 2.365 362 L HA 0.513 4.858 4.340 0.008 0.000 0.267 362 L C -1.479 175.290 176.870 -0.169 0.000 1.033 362 L CA -1.749 53.113 54.840 0.036 0.000 0.802 362 L CB 1.491 43.523 42.059 -0.046 0.000 1.267 362 L HN 0.455 nan 8.230 nan 0.000 0.457 363 P HA -0.153 nan 4.420 nan 0.000 0.222 363 P C 0.698 177.694 177.300 -0.508 0.000 1.147 363 P CA 1.076 63.591 63.100 -0.974 0.000 0.790 363 P CB 0.321 31.775 31.700 -0.411 0.000 0.780 364 Q N -0.333 119.184 119.800 -0.472 0.000 2.364 364 Q HA -0.133 4.212 4.340 0.008 0.000 0.207 364 Q C 2.091 177.950 176.000 -0.235 0.000 0.970 364 Q CA 1.403 56.873 55.803 -0.555 0.000 0.888 364 Q CB -0.567 27.719 28.738 -0.753 0.000 0.951 364 Q HN 0.331 nan 8.270 nan 0.000 0.469 365 Q N -1.573 118.122 119.800 -0.174 0.000 2.226 365 Q HA -0.006 4.339 4.340 0.008 0.000 0.199 365 Q C 1.294 177.314 176.000 0.033 0.000 0.945 365 Q CA 0.968 56.747 55.803 -0.040 0.000 0.861 365 Q CB -0.150 28.597 28.738 0.014 0.000 0.953 365 Q HN 0.699 nan 8.270 nan 0.000 0.490 366 Y N -1.233 119.083 120.300 0.027 0.000 2.490 366 Y HA 0.387 4.942 4.550 0.008 0.000 0.281 366 Y C -0.148 175.753 175.900 0.002 0.000 1.174 366 Y CA -0.303 57.794 58.100 -0.006 0.000 1.295 366 Y CB -0.110 38.338 38.460 -0.020 0.000 1.062 366 Y HN -0.168 nan 8.280 nan 0.000 0.522 367 L N 3.051 124.249 121.223 -0.040 0.000 2.280 367 L HA 0.449 4.793 4.340 0.008 0.000 0.287 367 L C 0.003 177.010 176.870 0.228 0.000 1.023 367 L CA -0.690 54.195 54.840 0.076 0.000 0.819 367 L CB 1.461 43.418 42.059 -0.171 0.000 1.212 367 L HN 0.100 nan 8.230 nan 0.000 0.420 368 R N 5.062 125.722 120.500 0.265 0.000 2.221 368 R HA 0.374 4.718 4.340 0.008 0.000 0.327 368 R C -2.477 174.001 176.300 0.297 0.000 1.033 368 R CA -1.562 54.681 56.100 0.239 0.000 0.887 368 R CB 1.182 31.563 30.300 0.135 0.000 1.057 368 R HN 0.237 nan 8.270 nan 0.000 0.455 369 P HA -0.057 nan 4.420 nan 0.000 0.267 369 P C -1.168 176.128 177.300 -0.007 0.000 1.205 369 P CA -0.026 63.106 63.100 0.054 0.000 0.765 369 P CB 0.916 32.666 31.700 0.083 0.000 0.828 370 V N 0.304 120.168 119.914 -0.084 0.000 3.007 370 V HA 0.625 4.750 4.120 0.008 0.000 0.311 370 V C -0.477 175.580 176.094 -0.061 0.000 1.120 370 V CA -1.388 60.889 62.300 -0.039 0.000 0.980 370 V CB 2.199 34.021 31.823 -0.002 0.000 1.033 370 V HN 0.207 nan 8.190 nan 0.000 0.429 371 E N 1.917 122.098 120.200 -0.031 0.000 2.316 371 E HA 0.269 4.623 4.350 0.008 0.000 0.275 371 E C -0.378 176.204 176.600 -0.029 0.000 1.029 371 E CA 0.105 56.489 56.400 -0.027 0.000 0.871 371 E CB 1.023 30.715 29.700 -0.013 0.000 1.022 371 E HN 0.920 nan 8.360 nan 0.000 0.418 372 D N 2.804 123.184 120.400 -0.033 0.000 2.458 372 D HA -0.060 4.585 4.640 0.008 0.000 0.243 372 D C 0.674 176.962 176.300 -0.020 0.000 1.146 372 D CA 0.001 53.983 54.000 -0.029 0.000 0.877 372 D CB 0.976 41.758 40.800 -0.030 0.000 1.176 372 D HN 0.292 nan 8.370 nan 0.000 0.461 373 V N 3.263 123.166 119.914 -0.017 0.000 3.099 373 V HA -0.159 3.966 4.120 0.008 0.000 0.269 373 V C 1.721 177.808 176.094 -0.012 0.000 1.150 373 V CA 1.984 64.276 62.300 -0.012 0.000 1.165 373 V CB -1.005 30.812 31.823 -0.009 0.000 0.756 373 V HN 0.692 nan 8.190 nan 0.000 0.527 374 A N -0.718 122.093 122.820 -0.015 0.000 2.431 374 A HA 0.296 4.620 4.320 0.008 0.000 0.239 374 A C 1.527 179.103 177.584 -0.012 0.000 1.230 374 A CA 0.889 52.918 52.037 -0.013 0.000 0.928 374 A CB -0.105 18.887 19.000 -0.014 0.000 1.006 374 A HN 0.859 nan 8.150 nan 0.000 0.520 375 T N -1.748 112.798 114.554 -0.013 0.000 6.478 375 T HA -0.313 4.042 4.350 0.008 0.000 0.314 375 T C 0.979 175.673 174.700 -0.011 0.000 1.477 375 T CA 1.405 63.498 62.100 -0.012 0.000 2.503 375 T CB -2.983 65.879 68.868 -0.010 0.000 2.322 375 T HN 1.748 nan 8.240 nan 0.000 1.095 376 S N 1.171 116.864 115.700 -0.011 0.000 2.659 376 S HA 0.082 4.557 4.470 0.008 0.000 0.243 376 S C 1.131 175.727 174.600 -0.006 0.000 1.375 376 S CA 0.451 58.645 58.200 -0.009 0.000 0.991 376 S CB 0.087 63.281 63.200 -0.009 0.000 0.898 376 S HN 0.690 nan 8.310 nan 0.000 0.520 377 Q N 0.220 120.019 119.800 -0.002 0.000 2.219 377 Q HA 0.253 4.597 4.340 0.008 0.000 0.209 377 Q C -0.814 175.195 176.000 0.015 0.000 0.854 377 Q CA -0.307 55.497 55.803 0.002 0.000 0.960 377 Q CB 0.195 28.934 28.738 0.002 0.000 1.116 377 Q HN 0.556 nan 8.270 nan 0.000 0.500 378 D N 1.603 122.012 120.400 0.015 0.000 2.362 378 D HA 0.053 4.698 4.640 0.008 0.000 0.242 378 D C -0.427 175.892 176.300 0.031 0.000 1.132 378 D CA 0.359 54.381 54.000 0.037 0.000 0.907 378 D CB 0.700 41.513 40.800 0.023 0.000 1.195 378 D HN -0.066 nan 8.370 nan 0.000 0.429 379 D N 0.641 121.091 120.400 0.084 0.000 2.317 379 D HA 0.254 4.898 4.640 0.008 0.000 0.234 379 D C -0.405 175.881 176.300 -0.025 0.000 1.112 379 D CA -0.149 53.874 54.000 0.038 0.000 0.840 379 D CB 0.636 41.551 40.800 0.190 0.000 1.078 379 D HN 0.170 nan 8.370 nan 0.000 0.486 380 c N 2.647 121.049 118.600 -0.330 0.000 2.614 380 c HA 0.701 5.276 4.570 0.008 0.000 0.320 380 c C -0.725 172.988 174.090 -0.627 0.000 1.200 380 c CA -0.768 55.390 56.329 -0.285 0.000 1.700 380 c CB 0.391 42.823 42.510 -0.131 0.000 2.275 380 c HN 0.559 nan 8.230 nan 0.000 0.492 381 Y N -0.281 120.098 120.300 0.133 0.000 2.597 381 Y HA 0.550 5.105 4.550 0.008 0.000 0.340 381 Y C -0.160 175.855 175.900 0.192 0.000 1.097 381 Y CA -0.997 57.203 58.100 0.167 0.000 1.037 381 Y CB 1.275 39.861 38.460 0.210 0.000 1.305 381 Y HN 0.453 nan 8.280 nan 0.000 0.463 382 K N 1.041 121.641 120.400 0.333 0.000 2.259 382 K HA 0.422 4.747 4.320 0.008 0.000 0.249 382 K C -1.532 175.182 176.600 0.190 0.000 0.942 382 K CA -0.947 55.481 56.287 0.234 0.000 0.816 382 K CB 1.981 34.556 32.500 0.125 0.000 1.155 382 K HN 0.517 nan 8.250 nan 0.000 0.428 383 F N 2.006 121.788 119.950 -0.281 0.000 2.471 383 F HA 0.180 4.711 4.527 0.008 0.000 0.365 383 F C 0.405 176.154 175.800 -0.085 0.000 1.095 383 F CA -0.550 57.228 58.000 -0.369 0.000 1.174 383 F CB 0.462 38.850 39.000 -1.019 0.000 1.105 383 F HN 0.621 nan 8.300 nan 0.000 0.535 384 A N 8.064 130.731 122.820 -0.255 0.000 2.797 384 A HA 0.411 4.736 4.320 0.008 0.000 0.287 384 A C 0.011 177.407 177.584 -0.314 0.000 1.369 384 A CA -0.233 51.689 52.037 -0.191 0.000 0.968 384 A CB -1.124 17.860 19.000 -0.027 0.000 1.069 384 A HN 0.629 nan 8.150 nan 0.000 0.571 385 I N 1.088 121.253 120.570 -0.676 0.000 2.436 385 I HA 0.412 4.586 4.170 0.008 0.000 0.289 385 I C -0.023 176.044 176.117 -0.084 0.000 1.010 385 I CA -0.376 60.659 61.300 -0.441 0.000 1.098 385 I CB 2.288 39.902 38.000 -0.643 0.000 1.266 385 I HN 0.318 nan 8.210 nan 0.000 0.434 386 S N 4.333 120.028 115.700 -0.008 0.000 2.651 386 S HA 0.455 4.929 4.470 0.008 0.000 0.279 386 S C -0.943 173.375 174.600 -0.469 0.000 1.148 386 S CA -0.904 57.167 58.200 -0.214 0.000 0.837 386 S CB 2.031 65.130 63.200 -0.169 0.000 1.138 386 S HN 0.649 nan 8.310 nan 0.000 0.478 387 Q N 0.554 119.813 119.800 -0.903 0.000 2.293 387 Q HA 0.547 4.892 4.340 0.008 0.000 0.251 387 Q C -0.679 175.162 176.000 -0.266 0.000 0.930 387 Q CA -0.220 55.190 55.803 -0.655 0.000 0.893 387 Q CB 1.006 29.302 28.738 -0.736 0.000 1.215 387 Q HN 0.744 nan 8.270 nan 0.000 0.425 388 S N 0.980 116.593 115.700 -0.144 0.000 2.542 388 S HA 0.406 4.881 4.470 0.008 0.000 0.293 388 S C -0.084 174.468 174.600 -0.080 0.000 1.089 388 S CA -0.243 57.898 58.200 -0.098 0.000 0.961 388 S CB 1.540 64.691 63.200 -0.082 0.000 1.062 388 S HN 0.719 nan 8.310 nan 0.000 0.483 389 S N 0.979 116.628 115.700 -0.085 0.000 2.559 389 S HA 0.136 4.610 4.470 0.008 0.000 0.226 389 S C 0.722 175.234 174.600 -0.146 0.000 1.000 389 S CA 0.369 58.515 58.200 -0.089 0.000 0.948 389 S CB -0.074 63.095 63.200 -0.053 0.000 0.870 389 S HN 0.865 nan 8.310 nan 0.000 0.497 390 T N -1.773 112.691 114.554 -0.151 0.000 3.339 390 T HA 0.625 4.979 4.350 0.008 0.000 0.292 390 T C 0.794 175.368 174.700 -0.210 0.000 1.012 390 T CA 0.063 62.057 62.100 -0.176 0.000 0.937 390 T CB 0.047 68.838 68.868 -0.129 0.000 1.164 390 T HN 1.276 nan 8.240 nan 0.000 0.509 391 G N 1.051 109.722 108.800 -0.215 0.000 2.655 391 G HA2 -0.012 3.952 3.960 0.008 0.000 0.680 391 G HA3 -0.012 3.952 3.960 0.008 0.000 0.680 391 G C -0.481 174.358 174.900 -0.101 0.000 1.302 391 G CA -0.675 44.324 45.100 -0.170 0.000 0.872 391 G HN 0.473 nan 8.290 nan 0.000 0.540 392 T N 0.092 114.614 114.554 -0.054 0.000 2.901 392 T HA 0.472 4.827 4.350 0.008 0.000 0.301 392 T C 0.401 175.069 174.700 -0.054 0.000 1.012 392 T CA 0.195 62.279 62.100 -0.026 0.000 1.135 392 T CB 1.268 70.141 68.868 0.008 0.000 0.936 392 T HN 1.143 nan 8.240 nan 0.000 0.539 393 V N 5.264 125.155 119.914 -0.039 0.000 2.376 393 V HA 0.305 4.430 4.120 0.008 0.000 0.287 393 V C 0.033 176.133 176.094 0.010 0.000 1.015 393 V CA -0.688 61.593 62.300 -0.032 0.000 0.834 393 V CB 1.337 33.135 31.823 -0.042 0.000 1.001 393 V HN 0.901 nan 8.190 nan 0.000 0.428 394 M N 4.634 124.257 119.600 0.039 0.000 2.497 394 M HA 0.366 4.851 4.480 0.008 0.000 0.336 394 M C 0.991 177.350 176.300 0.100 0.000 1.378 394 M CA 0.124 55.467 55.300 0.072 0.000 1.375 394 M CB 0.480 33.137 32.600 0.095 0.000 1.337 394 M HN 0.777 nan 8.290 nan 0.000 0.461 395 G N 1.030 109.879 108.800 0.082 0.000 2.535 395 G HA2 0.464 4.429 3.960 0.008 0.000 0.282 395 G HA3 0.464 4.429 3.960 0.008 0.000 0.282 395 G C 0.874 175.844 174.900 0.117 0.000 1.350 395 G CA -0.039 45.115 45.100 0.090 0.000 1.039 395 G HN 0.720 nan 8.290 nan 0.000 0.509 396 A N -1.094 121.800 122.820 0.122 0.000 1.940 396 A HA -0.050 4.275 4.320 0.008 0.000 0.219 396 A C 2.580 180.248 177.584 0.139 0.000 1.176 396 A CA 2.931 55.057 52.037 0.148 0.000 0.631 396 A CB -0.950 18.183 19.000 0.222 0.000 0.814 396 A HN 1.348 nan 8.150 nan 0.000 0.446 397 V N -2.144 117.843 119.914 0.122 0.000 2.594 397 V HA -0.167 3.958 4.120 0.008 0.000 0.253 397 V C 2.038 178.202 176.094 0.117 0.000 1.069 397 V CA 1.656 64.022 62.300 0.110 0.000 1.082 397 V CB -0.850 31.030 31.823 0.094 0.000 0.680 397 V HN 0.415 nan 8.190 nan 0.000 0.469 398 I N -0.071 120.586 120.570 0.145 0.000 2.333 398 I HA -0.054 4.121 4.170 0.008 0.000 0.246 398 I C 2.682 178.977 176.117 0.295 0.000 1.106 398 I CA 1.692 63.122 61.300 0.216 0.000 1.411 398 I CB -1.017 37.105 38.000 0.204 0.000 1.082 398 I HN 0.318 nan 8.210 nan 0.000 0.420 399 M N 0.311 120.055 119.600 0.240 0.000 2.267 399 M HA -0.199 4.286 4.480 0.008 0.000 0.263 399 M C 1.890 178.267 176.300 0.129 0.000 1.063 399 M CA 1.495 56.937 55.300 0.237 0.000 1.090 399 M CB -0.542 32.149 32.600 0.152 0.000 1.392 399 M HN 0.228 nan 8.290 nan 0.000 0.422 400 E N 0.061 120.293 120.200 0.053 0.000 2.333 400 E HA -0.124 4.230 4.350 0.008 0.000 0.198 400 E C 1.995 178.538 176.600 -0.096 0.000 1.007 400 E CA 0.893 57.281 56.400 -0.021 0.000 0.845 400 E CB -0.220 29.485 29.700 0.008 0.000 0.766 400 E HN 0.643 nan 8.360 nan 0.000 0.507 401 G N -0.201 108.448 108.800 -0.252 0.000 2.777 401 G HA2 0.056 4.021 3.960 0.008 0.000 0.211 401 G HA3 0.056 4.021 3.960 0.008 0.000 0.211 401 G C 0.159 174.416 174.900 -1.071 0.000 1.149 401 G CA -0.007 44.653 45.100 -0.733 0.000 0.785 401 G HN 0.001 nan 8.290 nan 0.000 0.536 402 F N -2.378 117.614 119.950 0.070 0.000 2.613 402 F HA 0.469 5.001 4.527 0.008 0.000 0.314 402 F C -0.940 174.930 175.800 0.116 0.000 1.075 402 F CA -1.732 56.327 58.000 0.098 0.000 0.945 402 F CB 1.493 40.598 39.000 0.175 0.000 1.310 402 F HN -0.102 nan 8.300 nan 0.000 0.467 403 Y N 2.255 122.636 120.300 0.135 0.000 2.350 403 Y HA 0.641 5.195 4.550 0.008 0.000 0.340 403 Y C -0.964 174.837 175.900 -0.165 0.000 1.006 403 Y CA -1.387 56.707 58.100 -0.011 0.000 1.166 403 Y CB 0.785 39.243 38.460 -0.003 0.000 1.168 403 Y HN 0.296 nan 8.280 nan 0.000 0.502 404 V N 7.405 127.060 119.914 -0.431 0.000 2.409 404 V HA 0.364 4.489 4.120 0.008 0.000 0.291 404 V C -0.676 174.863 176.094 -0.925 0.000 1.020 404 V CA -1.038 60.783 62.300 -0.798 0.000 0.848 404 V CB 1.375 32.776 31.823 -0.703 0.000 0.990 404 V HN 0.553 nan 8.190 nan 0.000 0.430 405 V N 5.608 124.894 119.914 -1.046 0.000 2.350 405 V HA 0.414 4.539 4.120 0.008 0.000 0.276 405 V C -0.422 175.172 176.094 -0.834 0.000 1.028 405 V CA -0.272 61.544 62.300 -0.807 0.000 0.860 405 V CB 0.959 32.414 31.823 -0.613 0.000 0.990 405 V HN 0.714 nan 8.190 nan 0.000 0.453 406 F N 2.983 122.420 119.950 -0.856 0.000 2.384 406 F HA 0.291 4.823 4.527 0.009 0.000 0.359 406 F C 0.747 176.177 175.800 -0.618 0.000 1.143 406 F CA -0.438 56.994 58.000 -0.946 0.000 1.216 406 F CB 0.535 38.445 39.000 -1.817 0.000 1.512 406 F HN 0.424 nan 8.300 nan 0.000 0.573 407 D N 3.206 123.484 120.400 -0.203 0.000 2.522 407 D HA 0.123 4.768 4.640 0.008 0.000 0.218 407 D C 1.401 177.719 176.300 0.030 0.000 1.149 407 D CA 0.032 53.986 54.000 -0.076 0.000 0.981 407 D CB 0.276 41.044 40.800 -0.055 0.000 1.041 407 D HN 0.439 nan 8.370 nan 0.000 0.518 408 R N 1.645 122.195 120.500 0.083 0.000 2.091 408 R HA -0.129 4.216 4.340 0.008 0.000 0.238 408 R C 2.047 178.456 176.300 0.181 0.000 1.136 408 R CA 1.481 57.721 56.100 0.233 0.000 0.959 408 R CB -0.073 30.387 30.300 0.268 0.000 0.856 408 R HN 0.377 nan 8.270 nan 0.000 0.437 409 A N 1.153 124.048 122.820 0.124 0.000 1.940 409 A HA -0.155 4.170 4.320 0.008 0.000 0.219 409 A C 1.780 179.394 177.584 0.049 0.000 1.176 409 A CA 1.296 53.387 52.037 0.090 0.000 0.631 409 A CB -0.199 18.843 19.000 0.070 0.000 0.814 409 A HN 0.237 nan 8.150 nan 0.000 0.446 410 R N -1.538 118.973 120.500 0.017 0.000 2.468 410 R HA 0.194 4.538 4.340 0.008 0.000 0.280 410 R C 0.013 176.315 176.300 0.003 0.000 0.963 410 R CA 0.229 56.316 56.100 -0.023 0.000 1.083 410 R CB 0.089 30.325 30.300 -0.106 0.000 1.200 410 R HN 0.484 nan 8.270 nan 0.000 0.541 411 K N 2.088 122.525 120.400 0.062 0.000 3.257 411 K HA -0.233 4.092 4.320 0.008 0.000 0.270 411 K C -1.135 175.524 176.600 0.099 0.000 0.984 411 K CA 0.810 57.157 56.287 0.100 0.000 0.739 411 K CB -0.673 31.866 32.500 0.066 0.000 1.351 411 K HN 0.454 nan 8.250 nan 0.000 0.463 412 R N 0.106 120.662 120.500 0.094 0.000 2.710 412 R HA 0.603 4.948 4.340 0.008 0.000 0.270 412 R C -0.928 175.429 176.300 0.096 0.000 1.021 412 R CA -1.157 55.012 56.100 0.115 0.000 0.889 412 R CB 1.119 31.456 30.300 0.061 0.000 1.243 412 R HN 0.081 nan 8.270 nan 0.000 0.464 413 I N 1.347 121.972 120.570 0.092 0.000 2.406 413 I HA 0.458 4.633 4.170 0.008 0.000 0.290 413 I C 0.096 176.083 176.117 -0.216 0.000 0.999 413 I CA -0.923 60.247 61.300 -0.218 0.000 1.124 413 I CB 2.239 40.035 38.000 -0.341 0.000 1.289 413 I HN 0.876 nan 8.210 nan 0.000 0.441 414 G N 5.338 113.772 108.800 -0.609 0.000 2.389 414 G HA2 0.723 4.688 3.960 0.008 0.000 0.328 414 G HA3 0.723 4.688 3.960 0.008 0.000 0.328 414 G C -1.300 173.038 174.900 -0.937 0.000 1.133 414 G CA -0.238 44.248 45.100 -1.024 0.000 0.891 414 G HN 0.333 nan 8.290 nan 0.000 0.485 415 F N 0.444 120.052 119.950 -0.569 0.000 2.540 415 F HA 0.735 5.267 4.527 0.008 0.000 0.317 415 F C 0.400 176.042 175.800 -0.262 0.000 1.104 415 F CA -0.620 57.164 58.000 -0.360 0.000 0.913 415 F CB 2.722 41.544 39.000 -0.297 0.000 1.170 415 F HN 0.710 nan 8.300 nan 0.000 0.450 416 A N 1.538 124.400 122.820 0.071 0.000 2.539 416 A HA 0.743 5.068 4.320 0.008 0.000 0.296 416 A C -1.346 176.461 177.584 0.371 0.000 1.073 416 A CA -0.862 51.262 52.037 0.146 0.000 0.700 416 A CB 1.167 20.096 19.000 -0.117 0.000 1.296 416 A HN 0.468 nan 8.150 nan 0.000 0.405 417 V N 1.816 121.929 119.914 0.332 0.000 2.557 417 V HA 0.164 4.288 4.120 0.008 0.000 0.301 417 V C 1.237 177.441 176.094 0.184 0.000 1.026 417 V CA 0.540 62.951 62.300 0.185 0.000 1.137 417 V CB 0.979 32.845 31.823 0.070 0.000 0.917 417 V HN 0.924 nan 8.190 nan 0.000 0.484 418 S N 4.258 120.004 115.700 0.077 0.000 2.549 418 S HA 0.341 4.815 4.470 0.008 0.000 0.279 418 S C 1.311 176.023 174.600 0.186 0.000 1.321 418 S CA -0.150 58.134 58.200 0.140 0.000 1.054 418 S CB 1.165 64.408 63.200 0.073 0.000 0.899 418 S HN 1.002 nan 8.310 nan 0.000 0.497 419 A N 3.301 126.183 122.820 0.103 0.000 2.172 419 A HA -0.017 4.308 4.320 0.008 0.000 0.216 419 A C 1.756 179.362 177.584 0.037 0.000 1.154 419 A CA 1.138 53.212 52.037 0.061 0.000 0.701 419 A CB -1.049 17.944 19.000 -0.011 0.000 0.789 419 A HN 1.222 nan 8.150 nan 0.000 0.465 420 c N -0.771 117.850 118.600 0.036 0.000 2.994 420 c HA 0.392 4.966 4.570 0.008 0.000 0.284 420 c C 0.736 174.822 174.090 -0.008 0.000 1.404 420 c CA -0.460 55.862 56.329 -0.011 0.000 1.775 420 c CB -1.954 40.538 42.510 -0.030 0.000 2.458 420 c HN 0.649 nan 8.230 nan 0.000 0.593 421 H N 0.321 119.363 119.070 -0.046 0.000 2.629 421 H HA 0.524 5.085 4.556 0.008 0.000 0.357 421 H C -0.666 174.643 175.328 -0.031 0.000 1.121 421 H CA -0.202 55.798 56.048 -0.080 0.000 1.406 421 H CB 0.858 30.526 29.762 -0.156 0.000 1.456 421 H HN 0.159 nan 8.280 nan 0.000 0.579 422 V N 5.812 125.646 119.914 -0.134 0.000 2.530 422 V HA 0.181 4.306 4.120 0.008 0.000 0.282 422 V C 0.674 176.613 176.094 -0.259 0.000 1.048 422 V CA 0.034 62.176 62.300 -0.264 0.000 0.997 422 V CB 0.327 32.017 31.823 -0.222 0.000 0.987 422 V HN 1.058 nan 8.190 nan 0.000 0.477 423 H N 2.459 121.296 119.070 -0.389 0.000 2.984 423 H HA 0.660 5.220 4.556 0.008 0.000 0.277 423 H C -1.478 173.647 175.328 -0.338 0.000 1.502 423 H CA -0.810 55.037 56.048 -0.336 0.000 1.195 423 H CB 1.724 31.346 29.762 -0.233 0.000 1.866 423 H HN 0.633 nan 8.280 nan 0.000 0.594 424 D N -1.508 118.832 120.400 -0.100 0.000 2.727 424 D HA 0.113 4.758 4.640 0.008 0.000 0.264 424 D C 0.829 177.116 176.300 -0.022 0.000 1.101 424 D CA -0.438 53.474 54.000 -0.146 0.000 1.122 424 D CB 0.880 41.610 40.800 -0.117 0.000 1.390 424 D HN 0.726 nan 8.370 nan 0.000 0.606 425 E N -0.875 119.175 120.200 -0.250 0.000 2.427 425 E HA -0.019 4.336 4.350 0.008 0.000 0.196 425 E C 0.729 177.081 176.600 -0.414 0.000 1.028 425 E CA 0.626 56.796 56.400 -0.384 0.000 0.864 425 E CB -0.437 28.887 29.700 -0.626 0.000 0.813 425 E HN 0.471 nan 8.360 nan 0.000 0.514 426 F N 0.739 120.727 119.950 0.063 0.000 2.678 426 F HA 0.350 4.882 4.527 0.008 0.000 0.291 426 F C 1.095 176.923 175.800 0.048 0.000 1.123 426 F CA -0.342 57.690 58.000 0.053 0.000 1.395 426 F CB 0.579 39.612 39.000 0.056 0.000 1.121 426 F HN -0.241 nan 8.300 nan 0.000 0.592 427 R N -0.708 119.910 120.500 0.196 0.000 2.771 427 R HA 0.548 4.893 4.340 0.008 0.000 0.274 427 R C -0.972 175.372 176.300 0.074 0.000 0.987 427 R CA -0.579 55.597 56.100 0.127 0.000 0.908 427 R CB 2.255 32.637 30.300 0.136 0.000 1.213 427 R HN -0.195 nan 8.270 nan 0.000 0.468 428 T N -0.006 114.569 114.554 0.036 0.000 2.896 428 T HA 0.661 5.016 4.350 0.008 0.000 0.297 428 T C -0.693 174.016 174.700 0.015 0.000 1.108 428 T CA -0.412 61.709 62.100 0.034 0.000 1.004 428 T CB 1.581 70.391 68.868 -0.097 0.000 1.159 428 T HN 0.670 nan 8.240 nan 0.000 0.499 429 A N 1.719 124.468 122.820 -0.117 0.000 2.386 429 A HA 0.775 5.100 4.320 0.008 0.000 0.246 429 A C 0.381 177.871 177.584 -0.156 0.000 1.089 429 A CA 0.146 52.011 52.037 -0.287 0.000 0.790 429 A CB -0.343 18.185 19.000 -0.787 0.000 1.042 429 A HN 1.500 nan 8.150 nan 0.000 0.497 430 A N -0.371 122.462 122.820 0.022 0.000 2.587 430 A HA 0.656 4.981 4.320 0.008 0.000 0.293 430 A C -1.326 176.351 177.584 0.156 0.000 1.087 430 A CA -0.399 51.683 52.037 0.075 0.000 0.692 430 A CB 1.481 20.501 19.000 0.033 0.000 1.291 430 A HN 1.451 nan 8.150 nan 0.000 0.407 431 V N 1.570 121.551 119.914 0.111 0.000 2.488 431 V HA 0.533 4.658 4.120 0.008 0.000 0.293 431 V C -0.663 175.401 176.094 -0.050 0.000 1.027 431 V CA -0.311 62.018 62.300 0.048 0.000 0.862 431 V CB 1.291 33.203 31.823 0.149 0.000 1.008 431 V HN 0.945 nan 8.190 nan 0.000 0.428 432 E N 2.395 122.465 120.200 -0.217 0.000 2.340 432 E HA 0.849 5.204 4.350 0.008 0.000 0.273 432 E C -0.123 176.090 176.600 -0.645 0.000 0.891 432 E CA -0.729 55.494 56.400 -0.295 0.000 0.757 432 E CB 3.027 32.693 29.700 -0.056 0.000 1.231 432 E HN 0.879 nan 8.360 nan 0.000 0.439 433 G N 1.650 109.896 108.800 -0.923 0.000 2.495 433 G HA2 0.476 4.441 3.960 0.008 0.000 0.294 433 G HA3 0.476 4.441 3.960 0.008 0.000 0.294 433 G C -2.979 171.521 174.900 -0.667 0.000 1.397 433 G CA -0.746 43.592 45.100 -1.270 0.000 0.790 433 G HN 0.372 nan 8.290 nan 0.000 0.486 434 P HA 0.781 nan 4.420 nan 0.000 0.285 434 P C -1.610 175.279 177.300 -0.684 0.000 1.285 434 P CA -0.629 62.215 63.100 -0.428 0.000 0.854 434 P CB 1.730 33.476 31.700 0.076 0.000 1.180 435 F N -1.082 118.885 119.950 0.029 0.000 2.540 435 F HA 0.273 4.805 4.527 0.008 0.000 0.317 435 F C 0.191 176.028 175.800 0.061 0.000 1.104 435 F CA -1.149 56.886 58.000 0.058 0.000 0.913 435 F CB 2.004 41.073 39.000 0.114 0.000 1.170 435 F HN -0.076 nan 8.300 nan 0.000 0.450 436 V N 2.400 122.437 119.914 0.206 0.000 2.479 436 V HA 0.289 4.414 4.120 0.008 0.000 0.281 436 V C -0.123 176.042 176.094 0.119 0.000 1.031 436 V CA 0.256 62.636 62.300 0.132 0.000 1.038 436 V CB 0.545 32.422 31.823 0.090 0.000 0.981 436 V HN 0.821 nan 8.190 nan 0.000 0.478 437 T N 6.770 121.383 114.554 0.099 0.000 2.937 437 T HA 0.551 4.905 4.350 0.008 0.000 0.297 437 T C -0.443 174.286 174.700 0.048 0.000 0.991 437 T CA -0.441 61.694 62.100 0.058 0.000 0.990 437 T CB 1.056 69.960 68.868 0.060 0.000 0.991 437 T HN 0.325 nan 8.240 nan 0.000 0.440 438 L N 2.357 123.597 121.223 0.027 0.000 2.360 438 L HA 0.455 4.800 4.340 0.008 0.000 0.271 438 L C 0.304 177.185 176.870 0.020 0.000 1.057 438 L CA -0.744 54.111 54.840 0.025 0.000 0.803 438 L CB 0.558 42.627 42.059 0.018 0.000 1.207 438 L HN 0.700 nan 8.230 nan 0.000 0.445 439 D N 1.720 122.133 120.400 0.022 0.000 2.751 439 D HA -0.225 4.419 4.640 0.008 0.000 0.233 439 D C 1.154 177.469 176.300 0.025 0.000 1.149 439 D CA 0.806 54.817 54.000 0.020 0.000 0.682 439 D CB -0.500 40.306 40.800 0.010 0.000 1.068 439 D HN 0.618 nan 8.370 nan 0.000 0.429 440 M N -0.410 119.211 119.600 0.035 0.000 2.358 440 M HA -0.154 4.331 4.480 0.008 0.000 0.264 440 M C 1.926 178.255 176.300 0.048 0.000 1.064 440 M CA 1.179 56.505 55.300 0.043 0.000 1.093 440 M CB -0.035 32.597 32.600 0.054 0.000 1.401 440 M HN -0.043 nan 8.290 nan 0.000 0.440 441 E N 0.695 120.921 120.200 0.043 0.000 2.204 441 E HA -0.165 4.190 4.350 0.008 0.000 0.195 441 E C 1.221 177.844 176.600 0.039 0.000 0.990 441 E CA 1.042 57.467 56.400 0.042 0.000 0.821 441 E CB -0.433 29.286 29.700 0.032 0.000 0.750 441 E HN 0.546 nan 8.360 nan 0.000 0.477 442 D N -0.196 120.222 120.400 0.031 0.000 2.371 442 D HA -0.061 4.583 4.640 0.008 0.000 0.221 442 D C 1.404 177.727 176.300 0.038 0.000 0.986 442 D CA 0.298 54.313 54.000 0.025 0.000 0.899 442 D CB -0.173 40.634 40.800 0.011 0.000 0.902 442 D HN 0.189 nan 8.370 nan 0.000 0.530 443 c N 0.671 119.302 118.600 0.052 0.000 2.514 443 c HA 0.205 4.780 4.570 0.008 0.000 0.271 443 c C 1.642 175.798 174.090 0.109 0.000 1.399 443 c CA -0.391 55.979 56.329 0.069 0.000 1.765 443 c CB -0.827 41.730 42.510 0.079 0.000 1.893 443 c HN 0.208 nan 8.230 nan 0.000 0.531 444 G N -0.881 107.984 108.800 0.108 0.000 2.415 444 G HA2 0.400 4.364 3.960 0.008 0.000 0.269 444 G HA3 0.400 4.364 3.960 0.008 0.000 0.269 444 G C -1.024 173.984 174.900 0.180 0.000 1.209 444 G CA 0.031 45.218 45.100 0.145 0.000 0.835 444 G HN 0.402 nan 8.290 nan 0.000 0.534 445 Y N 2.211 122.572 120.300 0.102 0.000 2.310 445 Y HA 0.397 4.952 4.550 0.007 0.000 0.326 445 Y C -0.103 175.854 175.900 0.095 0.000 1.151 445 Y CA -0.958 57.211 58.100 0.114 0.000 1.195 445 Y CB 1.126 39.698 38.460 0.186 0.000 1.210 445 Y HN 0.405 nan 8.280 nan 0.000 0.483 446 N N 7.160 125.485 118.700 -0.626 0.000 2.399 446 N HA 0.339 5.083 4.740 0.008 0.000 0.280 446 N C -0.436 174.598 175.510 -0.792 0.000 1.008 446 N CA -0.421 52.340 53.050 -0.482 0.000 0.894 446 N CB 1.929 40.262 38.487 -0.257 0.000 1.273 446 N HN 0.668 nan 8.380 nan 0.000 0.486 447 I N 0.000 120.310 120.570 -0.433 0.000 2.984 447 I HA 0.000 4.175 4.170 0.008 0.000 0.288 447 I CA 0.000 61.180 61.300 -0.200 0.000 1.566 447 I CB 0.000 38.012 38.000 0.020 0.000 1.214 447 I HN 0.000 nan 8.210 nan 0.000 0.494