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 2ptk_1_A DATA FIRST_RESID 83 DATA SEQUENCE VTTFVALYDY ESRTETDLSF KKGERLQIVN NTEGDWWLAH SLTTGQTGYI DATA SEQUENCE PSNYVAPSDS IQAEEWYFGK ITRRESERLL LNPENPRGTF LVRESETTKG DATA SEQUENCE AYCLSVSDFD NAKGLNVKHY KIRKLDSGGF YITSRTQFSS LQQLVAYYSK DATA SEQUENCE HADGLCHRLT NVCPTSKPQT QGLAKDAWEI PRESLRLEVK LGQGCFGEVW DATA SEQUENCE MGTWNGTTRV AIKTLKPXXX XPEAFLQEAQ VMKKLRHEKL VQLYAVVSEE DATA SEQUENCE PIYIVTEYMS KGSLLDFLKG EMGKYLRLPQ LVDMAAQIAS GMAYVERMNY DATA SEQUENCE VHRDLRAANI LVGENLVCKV ADFGLXXXXX XXXXXXXXXX XFPIKWTAPE DATA SEQUENCE AALYGRFTIK SDVWSFGILL TELTTKGRVP YPGMVNREVL DQVERGYRMP DATA SEQUENCE CPPECPESLH DLMCQCWRKD PEERPTFEYL QAFLEDYFTS TEPQXQ 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 83 V HA 0.000 nan 4.120 nan 0.000 0.244 83 V C 0.000 176.061 176.094 -0.055 0.000 1.182 83 V CA 0.000 62.268 62.300 -0.054 0.000 1.235 83 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 84 T N 1.208 115.753 114.554 -0.015 0.000 3.043 84 T HA 0.130 4.486 4.350 0.011 0.000 0.272 84 T C 0.778 175.553 174.700 0.125 0.000 0.990 84 T CA 0.868 63.000 62.100 0.053 0.000 0.897 84 T CB 0.332 69.239 68.868 0.066 0.000 1.111 84 T HN 0.595 nan 8.240 nan 0.000 0.529 85 T N 2.029 116.592 114.554 0.016 0.000 2.814 85 T HA 0.510 4.867 4.350 0.011 0.000 0.297 85 T C -0.481 174.182 174.700 -0.063 0.000 0.956 85 T CA -0.198 61.924 62.100 0.036 0.000 1.123 85 T CB 0.313 69.169 68.868 -0.020 0.000 0.902 85 T HN -0.006 nan 8.240 nan 0.000 0.528 86 F N 1.444 121.369 119.950 -0.042 0.000 2.518 86 F HA 0.712 5.247 4.527 0.014 0.000 0.338 86 F C 0.239 176.002 175.800 -0.063 0.000 1.065 86 F CA -1.194 56.784 58.000 -0.036 0.000 1.012 86 F CB 1.560 40.562 39.000 0.002 0.000 1.297 86 F HN 0.371 nan 8.300 nan 0.000 0.489 87 V N 1.049 121.026 119.914 0.104 0.000 2.789 87 V HA 0.805 4.932 4.120 0.011 0.000 0.311 87 V C -0.971 175.129 176.094 0.011 0.000 1.073 87 V CA -0.901 61.408 62.300 0.016 0.000 0.921 87 V CB 1.595 33.390 31.823 -0.046 0.000 1.009 87 V HN 0.929 nan 8.190 nan 0.000 0.426 88 A N 6.144 128.977 122.820 0.020 0.000 2.451 88 A HA 0.465 4.792 4.320 0.011 0.000 0.266 88 A C 0.800 178.382 177.584 -0.003 0.000 1.119 88 A CA -0.146 51.962 52.037 0.118 0.000 0.786 88 A CB 0.164 19.410 19.000 0.410 0.000 1.061 88 A HN 1.003 nan 8.150 nan 0.000 0.503 89 L N 1.552 122.667 121.223 -0.180 0.000 2.270 89 L HA 0.069 4.415 4.340 0.011 0.000 0.210 89 L C -0.193 176.173 176.870 -0.840 0.000 1.104 89 L CA 0.768 55.204 54.840 -0.672 0.000 0.804 89 L CB -0.550 40.822 42.059 -1.144 0.000 0.937 89 L HN 0.801 nan 8.230 nan 0.000 0.450 90 Y N -2.084 118.256 120.300 0.067 0.000 2.625 90 Y HA 0.375 4.932 4.550 0.012 0.000 0.338 90 Y C -0.860 175.120 175.900 0.133 0.000 1.123 90 Y CA -2.249 55.875 58.100 0.039 0.000 1.046 90 Y CB 0.325 38.728 38.460 -0.094 0.000 1.299 90 Y HN -0.180 nan 8.280 nan 0.000 0.464 91 D N 0.735 121.269 120.400 0.224 0.000 2.348 91 D HA 0.237 4.884 4.640 0.011 0.000 0.253 91 D C -1.322 174.979 176.300 0.003 0.000 1.161 91 D CA 0.190 54.233 54.000 0.071 0.000 0.876 91 D CB 0.573 41.401 40.800 0.047 0.000 1.160 91 D HN 0.500 nan 8.370 nan 0.000 0.459 92 Y N 0.990 120.986 120.300 -0.506 0.000 2.446 92 Y HA 0.447 5.003 4.550 0.011 0.000 0.345 92 Y C -0.931 174.746 175.900 -0.372 0.000 0.984 92 Y CA -1.142 56.643 58.100 -0.525 0.000 1.058 92 Y CB 1.822 39.669 38.460 -1.022 0.000 1.220 92 Y HN 0.203 nan 8.280 nan 0.000 0.455 93 E N 2.887 122.483 120.200 -1.005 0.000 2.199 93 E HA 0.330 4.686 4.350 0.011 0.000 0.269 93 E C -0.992 175.120 176.600 -0.814 0.000 0.899 93 E CA -0.571 55.445 56.400 -0.640 0.000 0.772 93 E CB 1.918 31.398 29.700 -0.366 0.000 1.155 93 E HN 0.596 nan 8.360 nan 0.000 0.408 94 S N 3.006 118.551 115.700 -0.258 0.000 2.576 94 S HA 0.178 4.654 4.470 0.011 0.000 0.272 94 S C 0.456 175.028 174.600 -0.046 0.000 1.352 94 S CA 0.149 58.341 58.200 -0.013 0.000 1.021 94 S CB 0.225 63.471 63.200 0.076 0.000 0.887 94 S HN 0.579 nan 8.310 nan 0.000 0.542 95 R N 0.652 121.191 120.500 0.066 0.000 2.526 95 R HA 0.224 4.571 4.340 0.011 0.000 0.346 95 R C -0.257 176.034 176.300 -0.014 0.000 0.926 95 R CA -0.176 55.949 56.100 0.042 0.000 1.147 95 R CB 0.160 30.579 30.300 0.199 0.000 1.629 95 R HN 0.659 nan 8.270 nan 0.000 0.516 96 T N -3.070 111.499 114.554 0.025 0.000 2.792 96 T HA 0.284 4.641 4.350 0.011 0.000 0.303 96 T C 0.113 174.820 174.700 0.013 0.000 1.310 96 T CA -0.760 61.333 62.100 -0.012 0.000 1.007 96 T CB 2.317 71.205 68.868 0.033 0.000 1.335 96 T HN -0.164 nan 8.240 nan 0.000 0.504 97 E N 0.385 120.582 120.200 -0.005 0.000 2.208 97 E HA 0.018 4.374 4.350 0.011 0.000 0.193 97 E C 2.214 178.831 176.600 0.028 0.000 0.988 97 E CA 1.870 58.273 56.400 0.005 0.000 0.828 97 E CB -0.249 29.445 29.700 -0.010 0.000 0.763 97 E HN 0.836 nan 8.360 nan 0.000 0.478 98 T N -1.090 113.492 114.554 0.047 0.000 3.035 98 T HA -0.051 4.305 4.350 0.011 0.000 0.259 98 T C 0.680 175.436 174.700 0.093 0.000 1.078 98 T CA 0.422 62.560 62.100 0.063 0.000 1.132 98 T CB -0.202 68.744 68.868 0.130 0.000 0.900 98 T HN 0.075 nan 8.240 nan 0.000 0.480 99 D N 1.751 122.240 120.400 0.147 0.000 2.432 99 D HA 0.478 5.125 4.640 0.011 0.000 0.258 99 D C -0.109 176.332 176.300 0.235 0.000 1.146 99 D CA -1.039 53.102 54.000 0.236 0.000 1.015 99 D CB 1.184 42.158 40.800 0.291 0.000 1.107 99 D HN 0.550 nan 8.370 nan 0.000 0.529 100 L N -2.375 119.043 121.223 0.325 0.000 2.431 100 L HA 0.651 4.998 4.340 0.011 0.000 0.266 100 L C -0.931 176.237 176.870 0.498 0.000 0.978 100 L CA -0.646 54.385 54.840 0.318 0.000 0.822 100 L CB 2.330 44.528 42.059 0.232 0.000 1.310 100 L HN 0.242 nan 8.230 nan 0.000 0.409 101 S N 2.680 118.595 115.700 0.359 0.000 2.592 101 S HA 0.781 5.257 4.470 0.011 0.000 0.271 101 S C -0.672 174.152 174.600 0.373 0.000 1.326 101 S CA -0.153 58.225 58.200 0.295 0.000 1.024 101 S CB 0.517 63.760 63.200 0.071 0.000 0.921 101 S HN 0.655 nan 8.310 nan 0.000 0.527 102 F N -1.329 118.767 119.950 0.242 0.000 2.635 102 F HA 0.564 5.097 4.527 0.011 0.000 0.314 102 F C -0.931 174.969 175.800 0.165 0.000 1.119 102 F CA -1.199 56.901 58.000 0.167 0.000 1.000 102 F CB 0.969 40.059 39.000 0.150 0.000 1.278 102 F HN 0.205 nan 8.300 nan 0.000 0.446 103 K N 2.263 122.804 120.400 0.234 0.000 2.144 103 K HA 0.212 4.539 4.320 0.011 0.000 0.270 103 K C -0.332 176.402 176.600 0.223 0.000 1.005 103 K CA -0.926 55.451 56.287 0.150 0.000 0.932 103 K CB 1.471 34.031 32.500 0.100 0.000 1.021 103 K HN 0.878 nan 8.250 nan 0.000 0.462 104 K N 0.800 121.299 120.400 0.166 0.000 2.473 104 K HA -0.117 4.209 4.320 0.011 0.000 0.277 104 K C 0.679 177.333 176.600 0.090 0.000 1.052 104 K CA 1.395 57.766 56.287 0.140 0.000 1.114 104 K CB -0.240 32.307 32.500 0.079 0.000 0.869 104 K HN 0.762 nan 8.250 nan 0.000 0.481 105 G N 2.739 111.584 108.800 0.075 0.000 2.376 105 G HA2 -0.244 3.722 3.960 0.011 0.000 0.208 105 G HA3 -0.244 3.722 3.960 0.011 0.000 0.208 105 G C -0.346 174.580 174.900 0.043 0.000 1.032 105 G CA -0.065 45.053 45.100 0.030 0.000 0.641 105 G HN 0.691 nan 8.290 nan 0.000 0.503 106 E N 0.999 121.253 120.200 0.091 0.000 2.565 106 E HA 0.176 4.533 4.350 0.011 0.000 0.268 106 E C 0.376 176.991 176.600 0.026 0.000 1.000 106 E CA 0.494 56.938 56.400 0.073 0.000 0.964 106 E CB 0.330 30.113 29.700 0.138 0.000 0.955 106 E HN 0.345 nan 8.360 nan 0.000 0.459 107 R N 2.686 123.186 120.500 -0.001 0.000 2.198 107 R HA 0.299 4.645 4.340 0.011 0.000 0.339 107 R C -0.445 175.832 176.300 -0.038 0.000 1.020 107 R CA -0.264 55.827 56.100 -0.015 0.000 0.864 107 R CB 0.476 30.764 30.300 -0.020 0.000 1.105 107 R HN 0.293 nan 8.270 nan 0.000 0.463 108 L N 2.033 123.243 121.223 -0.021 0.000 2.352 108 L HA 0.450 4.797 4.340 0.011 0.000 0.269 108 L C -0.013 176.883 176.870 0.044 0.000 1.034 108 L CA -0.839 53.976 54.840 -0.042 0.000 0.806 108 L CB 1.568 43.563 42.059 -0.107 0.000 1.244 108 L HN 0.476 nan 8.230 nan 0.000 0.447 109 Q N 2.602 122.423 119.800 0.034 0.000 2.341 109 Q HA 0.579 4.926 4.340 0.011 0.000 0.268 109 Q C -1.469 174.582 176.000 0.085 0.000 1.013 109 Q CA -0.375 55.490 55.803 0.102 0.000 0.798 109 Q CB 1.460 30.285 28.738 0.145 0.000 1.253 109 Q HN 0.549 nan 8.270 nan 0.000 0.457 110 I N 4.535 125.146 120.570 0.068 0.000 2.468 110 I HA 0.181 4.357 4.170 0.011 0.000 0.284 110 I C 0.600 176.677 176.117 -0.066 0.000 1.038 110 I CA -0.533 60.727 61.300 -0.066 0.000 1.083 110 I CB 1.768 39.571 38.000 -0.329 0.000 1.223 110 I HN 0.464 nan 8.210 nan 0.000 0.443 111 V N 3.724 123.603 119.914 -0.059 0.000 2.407 111 V HA -0.014 4.112 4.120 0.011 0.000 0.245 111 V C 0.744 176.767 176.094 -0.119 0.000 1.041 111 V CA 1.297 63.562 62.300 -0.058 0.000 1.040 111 V CB -0.454 31.349 31.823 -0.032 0.000 0.671 111 V HN 0.681 nan 8.190 nan 0.000 0.455 112 N N 1.931 120.528 118.700 -0.172 0.000 2.558 112 N HA 0.205 4.951 4.740 0.011 0.000 0.242 112 N C -0.201 175.022 175.510 -0.478 0.000 0.979 112 N CA -0.127 52.791 53.050 -0.221 0.000 0.931 112 N CB 0.497 38.913 38.487 -0.119 0.000 1.122 112 N HN 0.687 nan 8.380 nan 0.000 0.508 113 N N -0.188 118.147 118.700 -0.608 0.000 2.920 113 N HA 0.046 4.792 4.740 0.011 0.000 0.310 113 N C -0.144 174.955 175.510 -0.685 0.000 1.384 113 N CA -0.520 51.807 53.050 -1.205 0.000 1.083 113 N CB 0.482 38.376 38.487 -0.989 0.000 1.389 113 N HN 0.031 nan 8.380 nan 0.000 0.521 114 T N 0.758 115.073 114.554 -0.399 0.000 2.898 114 T HA -0.026 4.330 4.350 0.011 0.000 0.301 114 T C 0.183 174.951 174.700 0.112 0.000 1.049 114 T CA -0.375 61.668 62.100 -0.095 0.000 1.095 114 T CB 0.472 69.317 68.868 -0.039 0.000 0.976 114 T HN 0.270 nan 8.240 nan 0.000 0.539 115 E N 2.067 122.357 120.200 0.151 0.000 2.729 115 E HA 0.286 4.642 4.350 0.011 0.000 0.246 115 E C 0.350 177.101 176.600 0.252 0.000 0.984 115 E CA 0.412 56.948 56.400 0.226 0.000 0.951 115 E CB -0.006 29.770 29.700 0.127 0.000 0.914 115 E HN 0.802 nan 8.360 nan 0.000 0.509 116 G N 2.302 111.301 108.800 0.332 0.000 2.523 116 G HA2 0.124 4.091 3.960 0.011 0.000 0.291 116 G HA3 0.124 4.091 3.960 0.011 0.000 0.291 116 G C -0.253 174.598 174.900 -0.082 0.000 1.450 116 G CA -0.620 44.596 45.100 0.194 0.000 0.790 116 G HN 0.246 nan 8.290 nan 0.000 0.496 117 D N -0.921 119.391 120.400 -0.147 0.000 2.271 117 D HA 0.103 4.750 4.640 0.011 0.000 0.206 117 D C -0.351 175.474 176.300 -0.792 0.000 0.967 117 D CA 0.953 54.693 54.000 -0.434 0.000 0.867 117 D CB 0.391 41.036 40.800 -0.260 0.000 0.960 117 D HN 0.332 nan 8.370 nan 0.000 0.509 118 W N 0.031 121.132 121.300 -0.331 0.000 2.839 118 W HA 0.345 5.012 4.660 0.012 0.000 0.334 118 W C -0.744 175.757 176.519 -0.030 0.000 1.064 118 W CA -0.950 56.225 57.345 -0.283 0.000 1.236 118 W CB 1.133 30.437 29.460 -0.259 0.000 1.405 118 W HN -0.253 nan 8.180 nan 0.000 0.478 119 W N 4.155 125.561 121.300 0.176 0.000 2.736 119 W HA 0.482 5.148 4.660 0.010 0.000 0.335 119 W C -0.700 175.999 176.519 0.301 0.000 1.059 119 W CA -2.008 55.430 57.345 0.154 0.000 1.226 119 W CB 1.063 30.477 29.460 -0.077 0.000 1.416 119 W HN 0.077 nan 8.180 nan 0.000 0.505 120 L N 3.367 124.908 121.223 0.530 0.000 2.361 120 L HA 0.600 4.946 4.340 0.011 0.000 0.278 120 L C -0.025 176.906 176.870 0.103 0.000 1.113 120 L CA 0.462 55.397 54.840 0.160 0.000 0.849 120 L CB -0.014 42.030 42.059 -0.026 0.000 1.155 120 L HN 0.406 nan 8.230 nan 0.000 0.452 121 A N 4.745 127.604 122.820 0.065 0.000 2.430 121 A HA 0.549 4.875 4.320 0.011 0.000 0.300 121 A C -1.449 176.190 177.584 0.091 0.000 1.124 121 A CA -0.581 51.485 52.037 0.049 0.000 0.766 121 A CB 1.032 20.026 19.000 -0.010 0.000 1.328 121 A HN 0.883 nan 8.150 nan 0.000 0.424 122 H N 0.994 120.054 119.070 -0.016 0.000 2.658 122 H HA 0.524 5.086 4.556 0.011 0.000 0.337 122 H C -0.944 174.388 175.328 0.007 0.000 1.009 122 H CA -0.130 55.916 56.048 -0.004 0.000 1.231 122 H CB 1.569 31.328 29.762 -0.005 0.000 1.508 122 H HN 0.656 nan 8.280 nan 0.000 0.517 123 S N 5.236 120.758 115.700 -0.297 0.000 2.474 123 S HA 0.125 4.601 4.470 0.011 0.000 0.276 123 S C 1.380 175.683 174.600 -0.494 0.000 1.227 123 S CA -0.729 57.307 58.200 -0.275 0.000 1.050 123 S CB 0.283 63.443 63.200 -0.066 0.000 0.939 123 S HN 0.706 nan 8.310 nan 0.000 0.490 124 L N 4.322 125.340 121.223 -0.342 0.000 2.395 124 L HA -0.005 4.341 4.340 0.011 0.000 0.218 124 L C 2.255 179.055 176.870 -0.117 0.000 1.130 124 L CA 0.730 55.419 54.840 -0.251 0.000 0.826 124 L CB -0.750 41.237 42.059 -0.121 0.000 0.941 124 L HN 0.658 nan 8.230 nan 0.000 0.451 125 T N -1.783 112.721 114.554 -0.084 0.000 2.852 125 T HA -0.093 4.263 4.350 0.011 0.000 0.256 125 T C 1.896 176.593 174.700 -0.006 0.000 1.038 125 T CA 1.688 63.774 62.100 -0.023 0.000 1.141 125 T CB -0.239 68.633 68.868 0.006 0.000 0.869 125 T HN 0.429 nan 8.240 nan 0.000 0.439 126 T N -1.366 113.185 114.554 -0.005 0.000 3.037 126 T HA 0.432 4.789 4.350 0.011 0.000 0.252 126 T C 1.911 176.634 174.700 0.038 0.000 1.073 126 T CA 0.672 62.788 62.100 0.027 0.000 1.091 126 T CB -0.087 68.813 68.868 0.053 0.000 0.935 126 T HN 0.571 nan 8.240 nan 0.000 0.488 127 G N 1.077 109.885 108.800 0.014 0.000 2.159 127 G HA2 -0.222 3.744 3.960 0.011 0.000 0.256 127 G HA3 -0.222 3.744 3.960 0.011 0.000 0.256 127 G C -0.069 174.957 174.900 0.210 0.000 0.977 127 G CA -0.096 45.093 45.100 0.148 0.000 0.652 127 G HN 0.589 nan 8.290 nan 0.000 0.531 128 Q N 0.363 120.243 119.800 0.134 0.000 2.306 128 Q HA 0.717 5.063 4.340 0.011 0.000 0.241 128 Q C 0.274 176.392 176.000 0.197 0.000 0.948 128 Q CA 0.261 56.149 55.803 0.142 0.000 0.886 128 Q CB 1.317 30.120 28.738 0.109 0.000 1.227 128 Q HN 0.256 nan 8.270 nan 0.000 0.457 129 T N 0.039 114.672 114.554 0.132 0.000 2.893 129 T HA 0.869 5.225 4.350 0.011 0.000 0.293 129 T C -0.577 174.138 174.700 0.025 0.000 1.027 129 T CA -0.375 61.779 62.100 0.090 0.000 0.988 129 T CB 1.816 70.704 68.868 0.033 0.000 1.043 129 T HN 0.700 nan 8.240 nan 0.000 0.461 130 G N 1.149 109.942 108.800 -0.012 0.000 2.340 130 G HA2 0.417 4.383 3.960 0.011 0.000 0.298 130 G HA3 0.417 4.383 3.960 0.011 0.000 0.298 130 G C -2.033 172.859 174.900 -0.014 0.000 1.498 130 G CA -0.941 44.121 45.100 -0.063 0.000 0.847 130 G HN 0.476 nan 8.290 nan 0.000 0.594 131 Y N -0.462 119.927 120.300 0.149 0.000 2.480 131 Y HA 0.487 5.043 4.550 0.010 0.000 0.338 131 Y C 1.225 177.297 175.900 0.286 0.000 1.220 131 Y CA 0.392 58.620 58.100 0.214 0.000 1.430 131 Y CB 0.720 39.295 38.460 0.192 0.000 1.311 131 Y HN 0.646 nan 8.280 nan 0.000 0.575 132 I N 0.571 121.403 120.570 0.437 0.000 2.865 132 I HA 0.586 4.762 4.170 0.011 0.000 0.302 132 I C -2.997 172.944 176.117 -0.294 0.000 1.140 132 I CA -3.120 58.252 61.300 0.119 0.000 1.021 132 I CB 2.160 40.104 38.000 -0.094 0.000 1.233 132 I HN 0.194 nan 8.210 nan 0.000 0.427 133 P HA 0.094 nan 4.420 nan 0.000 0.276 133 P C 0.717 177.520 177.300 -0.828 0.000 1.264 133 P CA -0.040 62.255 63.100 -1.342 0.000 0.769 133 P CB 1.178 31.957 31.700 -1.536 0.000 0.840 134 S N 3.913 118.975 115.700 -1.064 0.000 2.392 134 S HA -0.288 4.188 4.470 0.011 0.000 0.232 134 S C 1.371 175.565 174.600 -0.677 0.000 1.041 134 S CA 1.865 59.248 58.200 -1.362 0.000 1.026 134 S CB -1.601 60.357 63.200 -2.070 0.000 0.845 134 S HN 0.622 nan 8.310 nan 0.000 0.465 135 N N -0.691 117.783 118.700 -0.376 0.000 2.575 135 N HA -0.040 4.707 4.740 0.011 0.000 0.192 135 N C 0.609 176.235 175.510 0.193 0.000 1.200 135 N CA 0.356 53.366 53.050 -0.066 0.000 0.897 135 N CB -0.372 38.090 38.487 -0.041 0.000 0.990 135 N HN 0.440 nan 8.380 nan 0.000 0.449 136 Y N 0.305 120.564 120.300 -0.069 0.000 2.507 136 Y HA 0.304 4.861 4.550 0.011 0.000 0.254 136 Y C 0.369 176.321 175.900 0.087 0.000 1.171 136 Y CA -0.901 57.313 58.100 0.191 0.000 1.238 136 Y CB 0.283 38.922 38.460 0.298 0.000 1.148 136 Y HN 0.095 nan 8.280 nan 0.000 0.525 137 V N -2.875 117.107 119.914 0.114 0.000 3.181 137 V HA 1.037 5.163 4.120 0.011 0.000 0.308 137 V C -0.760 175.459 176.094 0.207 0.000 1.214 137 V CA -1.444 60.925 62.300 0.115 0.000 1.053 137 V CB 1.504 33.397 31.823 0.116 0.000 1.069 137 V HN -0.080 nan 8.190 nan 0.000 0.441 138 A N 1.210 124.174 122.820 0.241 0.000 2.589 138 A HA 0.963 5.289 4.320 0.011 0.000 0.296 138 A C -3.342 174.201 177.584 -0.068 0.000 1.062 138 A CA -1.630 50.499 52.037 0.153 0.000 0.686 138 A CB 1.784 20.777 19.000 -0.011 0.000 1.282 138 A HN 0.703 nan 8.150 nan 0.000 0.404 139 P HA 0.096 nan 4.420 nan 0.000 0.266 139 P C 0.973 178.076 177.300 -0.328 0.000 1.195 139 P CA 0.464 63.164 63.100 -0.666 0.000 0.768 139 P CB 0.738 32.086 31.700 -0.587 0.000 0.838 140 S N 1.345 116.877 115.700 -0.278 0.000 2.382 140 S HA -0.167 4.309 4.470 0.011 0.000 0.228 140 S C 0.996 175.498 174.600 -0.164 0.000 1.027 140 S CA 1.367 59.461 58.200 -0.176 0.000 0.991 140 S CB -0.795 62.326 63.200 -0.131 0.000 0.823 140 S HN 0.627 nan 8.310 nan 0.000 0.469 141 D N 1.974 122.272 120.400 -0.170 0.000 2.881 141 D HA 0.209 4.855 4.640 0.011 0.000 0.240 141 D C 0.132 176.343 176.300 -0.148 0.000 1.249 141 D CA -0.164 53.753 54.000 -0.138 0.000 0.839 141 D CB -0.223 40.509 40.800 -0.114 0.000 1.042 141 D HN 0.372 nan 8.370 nan 0.000 0.475 142 S N -0.862 114.732 115.700 -0.176 0.000 2.599 142 S HA 0.383 4.860 4.470 0.011 0.000 0.294 142 S C 0.695 175.155 174.600 -0.233 0.000 1.094 142 S CA -0.861 57.232 58.200 -0.179 0.000 0.931 142 S CB 1.635 64.734 63.200 -0.168 0.000 1.093 142 S HN -0.065 nan 8.310 nan 0.000 0.488 143 I N 1.893 122.297 120.570 -0.276 0.000 2.361 143 I HA -0.039 4.138 4.170 0.011 0.000 0.251 143 I C 2.199 178.048 176.117 -0.448 0.000 1.133 143 I CA 1.709 62.725 61.300 -0.474 0.000 1.413 143 I CB -0.586 37.009 38.000 -0.674 0.000 1.073 143 I HN 0.824 nan 8.210 nan 0.000 0.424 144 Q N 0.237 119.910 119.800 -0.212 0.000 2.364 144 Q HA 0.039 4.385 4.340 0.011 0.000 0.207 144 Q C 2.078 177.978 176.000 -0.168 0.000 0.970 144 Q CA 1.308 57.085 55.803 -0.043 0.000 0.888 144 Q CB -0.428 28.317 28.738 0.012 0.000 0.951 144 Q HN 0.604 nan 8.270 nan 0.000 0.469 145 A N 0.253 122.934 122.820 -0.231 0.000 2.206 145 A HA -0.041 4.285 4.320 0.011 0.000 0.211 145 A C 0.327 177.707 177.584 -0.339 0.000 1.158 145 A CA 0.198 52.085 52.037 -0.249 0.000 0.761 145 A CB 0.114 18.986 19.000 -0.214 0.000 0.801 145 A HN 0.047 nan 8.150 nan 0.000 0.473 146 E N 0.542 120.455 120.200 -0.478 0.000 2.265 146 E HA 0.055 4.412 4.350 0.011 0.000 0.272 146 E C 0.388 176.602 176.600 -0.643 0.000 1.067 146 E CA -0.008 55.920 56.400 -0.787 0.000 0.900 146 E CB 0.809 29.623 29.700 -1.477 0.000 1.017 146 E HN 0.515 nan 8.360 nan 0.000 0.431 147 E N 3.248 123.152 120.200 -0.494 0.000 2.333 147 E HA -0.170 4.187 4.350 0.011 0.000 0.200 147 E C 0.991 177.496 176.600 -0.158 0.000 1.010 147 E CA 1.237 57.466 56.400 -0.285 0.000 0.841 147 E CB 0.125 29.746 29.700 -0.131 0.000 0.757 147 E HN 0.657 nan 8.360 nan 0.000 0.508 148 W N -1.513 119.769 121.300 -0.029 0.000 3.127 148 W HA 0.200 4.862 4.660 0.003 0.000 0.344 148 W C -0.322 176.301 176.519 0.174 0.000 1.151 148 W CA -0.743 56.609 57.345 0.012 0.000 1.765 148 W CB -0.261 29.148 29.460 -0.085 0.000 1.085 148 W HN -0.111 nan 8.180 nan 0.000 0.596 149 Y N 1.631 121.934 120.300 0.006 0.000 2.385 149 Y HA 0.301 4.860 4.550 0.015 0.000 0.341 149 Y C -0.074 175.818 175.900 -0.012 0.000 0.965 149 Y CA -1.523 56.630 58.100 0.090 0.000 1.180 149 Y CB 0.235 38.547 38.460 -0.247 0.000 1.139 149 Y HN -0.159 nan 8.280 nan 0.000 0.502 150 F N 3.651 123.382 119.950 -0.365 0.000 2.765 150 F HA 0.251 4.783 4.527 0.009 0.000 0.302 150 F C 1.653 177.231 175.800 -0.371 0.000 1.111 150 F CA 0.513 58.351 58.000 -0.269 0.000 1.359 150 F CB -0.151 38.759 39.000 -0.149 0.000 1.097 150 F HN 0.859 nan 8.300 nan 0.000 0.577 151 G N 1.482 109.847 108.800 -0.725 0.000 2.602 151 G HA2 -0.389 3.577 3.960 0.011 0.000 0.310 151 G HA3 -0.389 3.577 3.960 0.011 0.000 0.310 151 G C 0.900 175.714 174.900 -0.143 0.000 1.183 151 G CA 0.413 45.252 45.100 -0.436 0.000 0.979 151 G HN 0.415 nan 8.290 nan 0.000 0.545 152 K N 0.742 121.136 120.400 -0.009 0.000 2.827 152 K HA 0.521 4.847 4.320 0.011 0.000 0.222 152 K C 0.792 177.404 176.600 0.020 0.000 1.114 152 K CA -0.328 55.978 56.287 0.031 0.000 1.206 152 K CB 0.340 32.870 32.500 0.049 0.000 1.035 152 K HN 0.636 nan 8.250 nan 0.000 0.464 153 I N 2.520 123.106 120.570 0.026 0.000 2.588 153 I HA -0.059 4.117 4.170 0.011 0.000 0.283 153 I C 0.532 176.659 176.117 0.016 0.000 1.119 153 I CA -0.012 61.310 61.300 0.037 0.000 1.419 153 I CB 0.957 39.010 38.000 0.087 0.000 1.394 153 I HN 0.399 nan 8.210 nan 0.000 0.562 154 T N 4.452 119.007 114.554 0.001 0.000 2.900 154 T HA 0.104 4.461 4.350 0.011 0.000 0.307 154 T C 1.307 176.004 174.700 -0.004 0.000 1.065 154 T CA -0.122 61.976 62.100 -0.004 0.000 1.105 154 T CB 0.892 69.754 68.868 -0.010 0.000 0.979 154 T HN 0.869 nan 8.240 nan 0.000 0.544 155 R N 1.365 121.850 120.500 -0.025 0.000 2.105 155 R HA -0.121 4.225 4.340 0.011 0.000 0.239 155 R C 2.129 178.423 176.300 -0.009 0.000 1.135 155 R CA 1.042 57.110 56.100 -0.054 0.000 0.967 155 R CB -0.107 30.060 30.300 -0.222 0.000 0.861 155 R HN 0.600 nan 8.270 nan 0.000 0.442 156 R N 0.365 120.855 120.500 -0.016 0.000 2.075 156 R HA -0.018 4.328 4.340 0.011 0.000 0.226 156 R C 1.982 178.290 176.300 0.013 0.000 1.114 156 R CA 0.918 57.022 56.100 0.008 0.000 0.972 156 R CB -0.268 30.037 30.300 0.008 0.000 0.869 156 R HN 0.297 nan 8.270 nan 0.000 0.437 157 E N 0.734 120.933 120.200 -0.001 0.000 2.208 157 E HA -0.067 4.289 4.350 0.011 0.000 0.193 157 E C 1.910 178.488 176.600 -0.038 0.000 0.988 157 E CA 1.237 57.629 56.400 -0.013 0.000 0.828 157 E CB -0.085 29.606 29.700 -0.016 0.000 0.763 157 E HN 0.317 nan 8.360 nan 0.000 0.478 158 S N 0.489 116.166 115.700 -0.038 0.000 2.387 158 S HA -0.088 4.388 4.470 0.011 0.000 0.226 158 S C 1.905 176.464 174.600 -0.069 0.000 1.026 158 S CA 0.793 58.933 58.200 -0.101 0.000 0.972 158 S CB -0.184 62.990 63.200 -0.043 0.000 0.814 158 S HN 0.198 nan 8.310 nan 0.000 0.477 159 E N 1.437 121.649 120.200 0.019 0.000 2.047 159 E HA -0.135 4.221 4.350 0.011 0.000 0.191 159 E C 2.354 178.950 176.600 -0.007 0.000 0.987 159 E CA 0.994 57.410 56.400 0.027 0.000 0.799 159 E CB -0.200 29.552 29.700 0.088 0.000 0.752 159 E HN 0.594 nan 8.360 nan 0.000 0.449 160 R N 1.108 121.606 120.500 -0.003 0.000 2.094 160 R HA -0.205 4.141 4.340 0.011 0.000 0.239 160 R C 2.298 178.582 176.300 -0.027 0.000 1.137 160 R CA 1.495 57.592 56.100 -0.006 0.000 0.943 160 R CB -0.412 29.886 30.300 -0.003 0.000 0.850 160 R HN 0.153 nan 8.270 nan 0.000 0.433 161 L N 0.579 121.767 121.223 -0.058 0.000 1.994 161 L HA -0.192 4.154 4.340 0.011 0.000 0.208 161 L C 2.588 179.404 176.870 -0.090 0.000 1.071 161 L CA 1.279 56.071 54.840 -0.080 0.000 0.745 161 L CB -0.417 41.552 42.059 -0.150 0.000 0.892 161 L HN 0.294 nan 8.230 nan 0.000 0.431 162 L N -0.794 120.360 121.223 -0.115 0.000 2.265 162 L HA -0.199 4.148 4.340 0.011 0.000 0.215 162 L C 2.014 178.850 176.870 -0.058 0.000 1.117 162 L CA 0.341 55.119 54.840 -0.102 0.000 0.782 162 L CB -0.233 41.753 42.059 -0.122 0.000 0.914 162 L HN 0.231 nan 8.230 nan 0.000 0.441 163 L N -0.332 120.869 121.223 -0.037 0.000 2.610 163 L HA 0.028 4.374 4.340 0.011 0.000 0.232 163 L C 0.988 177.850 176.870 -0.014 0.000 1.149 163 L CA 0.458 55.288 54.840 -0.016 0.000 0.872 163 L CB -1.364 40.696 42.059 0.002 0.000 0.992 163 L HN 0.243 nan 8.230 nan 0.000 0.447 164 N N 1.188 119.875 118.700 -0.021 0.000 2.411 164 N HA -0.038 4.709 4.740 0.011 0.000 0.261 164 N C -1.512 173.982 175.510 -0.026 0.000 1.248 164 N CA -0.991 52.049 53.050 -0.016 0.000 0.885 164 N CB 1.211 39.688 38.487 -0.016 0.000 1.062 164 N HN 0.007 nan 8.380 nan 0.000 0.471 165 P HA -0.146 nan 4.420 nan 0.000 0.218 165 P C -0.380 176.885 177.300 -0.059 0.000 1.148 165 P CA 1.320 64.393 63.100 -0.046 0.000 0.822 165 P CB 0.014 31.690 31.700 -0.040 0.000 0.784 166 E N 0.554 120.730 120.200 -0.040 0.000 2.594 166 E HA 0.148 4.505 4.350 0.011 0.000 0.300 166 E C -0.063 176.514 176.600 -0.038 0.000 1.568 166 E CA -0.162 56.214 56.400 -0.039 0.000 1.811 166 E CB -0.814 28.872 29.700 -0.022 0.000 1.458 166 E HN 0.147 nan 8.360 nan 0.000 0.470 167 N N 2.633 121.301 118.700 -0.053 0.000 2.558 167 N HA 0.172 4.918 4.740 0.011 0.000 0.285 167 N C -2.600 172.866 175.510 -0.073 0.000 1.112 167 N CA -1.461 51.559 53.050 -0.050 0.000 0.857 167 N CB 1.831 40.291 38.487 -0.045 0.000 1.376 167 N HN 0.109 nan 8.380 nan 0.000 0.526 168 P HA 0.041 nan 4.420 nan 0.000 0.270 168 P C 0.180 177.392 177.300 -0.147 0.000 1.221 168 P CA -0.081 62.956 63.100 -0.105 0.000 0.788 168 P CB 1.331 32.989 31.700 -0.070 0.000 0.904 169 R N -0.069 120.295 120.500 -0.226 0.000 2.756 169 R HA 0.271 4.617 4.340 0.011 0.000 0.264 169 R C 1.526 177.491 176.300 -0.559 0.000 1.026 169 R CA 1.686 57.575 56.100 -0.351 0.000 1.121 169 R CB -0.597 29.452 30.300 -0.419 0.000 0.999 169 R HN 0.876 nan 8.270 nan 0.000 0.449 170 G N 1.159 109.729 108.800 -0.382 0.000 2.179 170 G HA2 -0.279 3.687 3.960 0.011 0.000 0.260 170 G HA3 -0.279 3.687 3.960 0.011 0.000 0.260 170 G C 0.125 175.080 174.900 0.092 0.000 0.977 170 G CA 0.362 45.395 45.100 -0.110 0.000 0.641 170 G HN 0.610 nan 8.290 nan 0.000 0.533 171 T N 1.572 116.151 114.554 0.041 0.000 2.888 171 T HA 0.521 4.877 4.350 0.011 0.000 0.301 171 T C 0.084 174.875 174.700 0.151 0.000 1.001 171 T CA 0.946 63.103 62.100 0.094 0.000 1.147 171 T CB 0.393 69.257 68.868 -0.008 0.000 0.931 171 T HN 0.973 nan 8.240 nan 0.000 0.541 172 F N 2.946 122.872 119.950 -0.041 0.000 2.790 172 F HA 0.894 5.427 4.527 0.010 0.000 0.337 172 F C -1.557 174.227 175.800 -0.027 0.000 1.163 172 F CA -1.952 56.013 58.000 -0.059 0.000 0.997 172 F CB 0.896 39.854 39.000 -0.070 0.000 1.437 172 F HN 0.470 nan 8.300 nan 0.000 0.512 173 L N -0.752 120.429 121.223 -0.070 0.000 2.775 173 L HA 0.867 5.213 4.340 0.011 0.000 0.263 173 L C -2.077 174.911 176.870 0.195 0.000 1.017 173 L CA -1.046 53.759 54.840 -0.058 0.000 0.891 173 L CB 1.581 43.432 42.059 -0.345 0.000 1.482 173 L HN 0.625 nan 8.230 nan 0.000 0.410 174 V N 0.960 121.067 119.914 0.321 0.000 2.656 174 V HA 0.918 5.044 4.120 0.011 0.000 0.307 174 V C -0.303 175.854 176.094 0.105 0.000 1.051 174 V CA -0.334 62.143 62.300 0.295 0.000 0.893 174 V CB 1.844 33.958 31.823 0.485 0.000 0.999 174 V HN 1.034 nan 8.190 nan 0.000 0.426 175 R N 2.439 122.973 120.500 0.057 0.000 2.870 175 R HA 0.734 5.080 4.340 0.011 0.000 0.262 175 R C -1.238 175.173 176.300 0.185 0.000 1.112 175 R CA -1.160 54.886 56.100 -0.090 0.000 0.976 175 R CB 1.677 31.967 30.300 -0.015 0.000 1.261 175 R HN 0.505 nan 8.270 nan 0.000 0.453 176 E N 0.901 121.225 120.200 0.208 0.000 2.200 176 E HA 0.152 4.508 4.350 0.011 0.000 0.283 176 E C -0.777 175.941 176.600 0.197 0.000 1.015 176 E CA -0.583 56.045 56.400 0.380 0.000 0.819 176 E CB 1.684 31.583 29.700 0.332 0.000 1.081 176 E HN 0.453 nan 8.360 nan 0.000 0.397 177 S N 3.206 119.010 115.700 0.174 0.000 2.466 177 S HA -0.033 4.444 4.470 0.011 0.000 0.286 177 S C 0.932 175.564 174.600 0.054 0.000 1.221 177 S CA -0.396 57.859 58.200 0.092 0.000 1.091 177 S CB 0.175 63.419 63.200 0.074 0.000 0.956 177 S HN 0.570 nan 8.310 nan 0.000 0.501 178 E N 3.261 123.485 120.200 0.039 0.000 2.472 178 E HA -0.084 4.272 4.350 0.011 0.000 0.200 178 E C 1.201 177.811 176.600 0.016 0.000 1.046 178 E CA 1.147 57.564 56.400 0.028 0.000 0.871 178 E CB -0.406 29.306 29.700 0.021 0.000 0.806 178 E HN 0.829 nan 8.360 nan 0.000 0.533 179 T N -0.329 114.230 114.554 0.007 0.000 3.538 179 T HA -0.076 4.280 4.350 0.011 0.000 0.204 179 T C 1.486 176.188 174.700 0.004 0.000 0.870 179 T CA 0.646 62.746 62.100 0.001 0.000 1.727 179 T CB -0.833 68.028 68.868 -0.010 0.000 1.685 179 T HN 0.134 nan 8.240 nan 0.000 0.454 180 T N 2.878 117.433 114.554 0.002 0.000 3.058 180 T HA 0.204 4.561 4.350 0.011 0.000 0.249 180 T C 0.183 174.879 174.700 -0.007 0.000 0.949 180 T CA -0.521 61.578 62.100 -0.001 0.000 1.204 180 T CB -0.895 67.973 68.868 -0.000 0.000 0.963 180 T HN 0.248 nan 8.240 nan 0.000 0.634 181 K N 3.089 123.486 120.400 -0.006 0.000 2.508 181 K HA 0.326 4.652 4.320 0.011 0.000 0.273 181 K C 1.677 178.251 176.600 -0.043 0.000 0.964 181 K CA 1.320 57.599 56.287 -0.013 0.000 0.948 181 K CB -0.588 31.911 32.500 -0.002 0.000 0.917 181 K HN 0.877 nan 8.250 nan 0.000 0.512 182 G N 0.636 109.392 108.800 -0.073 0.000 2.458 182 G HA2 -0.327 3.639 3.960 0.011 0.000 0.237 182 G HA3 -0.327 3.639 3.960 0.011 0.000 0.237 182 G C 0.441 175.177 174.900 -0.273 0.000 1.113 182 G CA 0.645 45.663 45.100 -0.137 0.000 0.655 182 G HN 0.985 nan 8.290 nan 0.000 0.513 183 A N -0.413 122.304 122.820 -0.171 0.000 2.366 183 A HA 0.670 4.997 4.320 0.011 0.000 0.250 183 A C -0.079 177.407 177.584 -0.164 0.000 1.099 183 A CA 0.510 52.459 52.037 -0.146 0.000 0.794 183 A CB 0.327 19.307 19.000 -0.035 0.000 1.056 183 A HN 0.878 nan 8.150 nan 0.000 0.499 184 Y N -2.096 118.301 120.300 0.162 0.000 2.630 184 Y HA 0.603 5.158 4.550 0.009 0.000 0.337 184 Y C 0.288 176.270 175.900 0.137 0.000 1.051 184 Y CA -1.320 56.890 58.100 0.184 0.000 1.121 184 Y CB 1.835 40.442 38.460 0.244 0.000 1.299 184 Y HN 0.881 nan 8.280 nan 0.000 0.498 185 C N 2.281 121.787 119.300 0.342 0.000 2.797 185 C HA 0.782 5.249 4.460 0.011 0.000 0.306 185 C C -1.645 173.459 174.990 0.190 0.000 1.207 185 C CA -0.840 58.313 59.018 0.225 0.000 1.507 185 C CB 0.501 28.357 27.740 0.194 0.000 2.028 185 C HN 0.748 nan 8.230 nan 0.000 0.475 186 L N 4.866 126.188 121.223 0.166 0.000 2.318 186 L HA 0.603 4.949 4.340 0.011 0.000 0.277 186 L C -0.309 176.637 176.870 0.128 0.000 1.008 186 L CA 0.518 55.437 54.840 0.132 0.000 0.846 186 L CB 1.514 43.602 42.059 0.049 0.000 1.220 186 L HN 0.747 nan 8.230 nan 0.000 0.423 187 S N 4.162 119.895 115.700 0.056 0.000 2.422 187 S HA 0.709 5.186 4.470 0.011 0.000 0.308 187 S C -0.498 174.063 174.600 -0.065 0.000 1.097 187 S CA -0.551 57.560 58.200 -0.148 0.000 1.099 187 S CB 1.246 64.311 63.200 -0.224 0.000 0.976 187 S HN 0.410 nan 8.310 nan 0.000 0.471 188 V N 3.166 123.043 119.914 -0.062 0.000 2.604 188 V HA 0.531 4.657 4.120 0.011 0.000 0.305 188 V C 0.285 176.362 176.094 -0.028 0.000 1.043 188 V CA -1.017 61.305 62.300 0.036 0.000 0.888 188 V CB 1.910 33.819 31.823 0.144 0.000 0.995 188 V HN 0.922 nan 8.190 nan 0.000 0.429 189 S N 2.416 118.104 115.700 -0.020 0.000 2.584 189 S HA 0.610 5.086 4.470 0.011 0.000 0.273 189 S C -0.578 174.014 174.600 -0.013 0.000 1.311 189 S CA -0.362 57.818 58.200 -0.033 0.000 1.034 189 S CB 1.972 65.148 63.200 -0.040 0.000 0.939 189 S HN 0.790 nan 8.310 nan 0.000 0.513 190 D N -0.296 120.113 120.400 0.016 0.000 2.898 190 D HA 0.687 5.333 4.640 0.011 0.000 0.266 190 D C -1.654 174.744 176.300 0.163 0.000 1.173 190 D CA -0.622 53.413 54.000 0.058 0.000 1.078 190 D CB 1.499 42.333 40.800 0.058 0.000 1.326 190 D HN 0.569 nan 8.370 nan 0.000 0.622 191 F N 1.010 120.943 119.950 -0.029 0.000 2.730 191 F HA 0.243 4.776 4.527 0.010 0.000 0.319 191 F C -2.359 173.434 175.800 -0.012 0.000 1.020 191 F CA -0.664 57.320 58.000 -0.027 0.000 1.136 191 F CB 0.819 39.798 39.000 -0.036 0.000 1.411 191 F HN 0.113 nan 8.300 nan 0.000 0.651 192 D N 4.851 124.813 120.400 -0.730 0.000 2.890 192 D HA 0.200 4.847 4.640 0.011 0.000 0.233 192 D C 0.130 176.059 176.300 -0.617 0.000 1.306 192 D CA -0.586 53.008 54.000 -0.677 0.000 0.929 192 D CB 1.567 42.194 40.800 -0.289 0.000 1.512 192 D HN 0.570 nan 8.370 nan 0.000 0.568 193 N N 0.996 119.330 118.700 -0.609 0.000 2.133 193 N HA -0.233 4.514 4.740 0.011 0.000 0.193 193 N C 1.582 176.982 175.510 -0.184 0.000 1.012 193 N CA 2.229 55.089 53.050 -0.316 0.000 0.871 193 N CB 0.009 38.383 38.487 -0.188 0.000 1.011 193 N HN 0.582 nan 8.380 nan 0.000 0.435 194 A N -1.021 121.699 122.820 -0.167 0.000 2.252 194 A HA 0.114 4.441 4.320 0.011 0.000 0.207 194 A C 1.764 179.285 177.584 -0.106 0.000 1.194 194 A CA 0.799 52.770 52.037 -0.110 0.000 0.809 194 A CB 0.008 18.955 19.000 -0.090 0.000 0.814 194 A HN 0.216 nan 8.150 nan 0.000 0.482 195 K N -2.791 117.529 120.400 -0.134 0.000 2.645 195 K HA 0.368 4.695 4.320 0.011 0.000 0.203 195 K C 0.915 177.461 176.600 -0.090 0.000 1.653 195 K CA 0.967 57.191 56.287 -0.105 0.000 1.138 195 K CB 0.363 32.804 32.500 -0.098 0.000 1.515 195 K HN 0.818 nan 8.250 nan 0.000 0.592 196 G N 1.375 110.100 108.800 -0.125 0.000 2.601 196 G HA2 -0.311 3.655 3.960 0.011 0.000 0.252 196 G HA3 -0.311 3.655 3.960 0.011 0.000 0.252 196 G C -0.675 174.277 174.900 0.086 0.000 1.294 196 G CA -0.131 44.969 45.100 -0.000 0.000 0.912 196 G HN 0.135 nan 8.290 nan 0.000 0.574 197 L N 2.130 123.447 121.223 0.157 0.000 2.513 197 L HA 0.306 4.653 4.340 0.011 0.000 0.272 197 L C 0.995 177.894 176.870 0.047 0.000 1.187 197 L CA 0.715 55.630 54.840 0.125 0.000 0.895 197 L CB -0.313 41.793 42.059 0.079 0.000 1.147 197 L HN 0.861 nan 8.230 nan 0.000 0.483 198 N N 1.690 120.411 118.700 0.036 0.000 2.774 198 N HA 0.740 5.486 4.740 0.011 0.000 0.264 198 N C -1.608 173.895 175.510 -0.011 0.000 1.415 198 N CA -1.068 51.986 53.050 0.006 0.000 0.815 198 N CB 2.186 40.668 38.487 -0.009 0.000 1.514 198 N HN 0.084 nan 8.380 nan 0.000 0.523 199 V N 0.538 120.434 119.914 -0.031 0.000 2.524 199 V HA 0.353 4.479 4.120 0.011 0.000 0.297 199 V C -0.926 175.055 176.094 -0.188 0.000 1.035 199 V CA -0.843 61.387 62.300 -0.117 0.000 0.867 199 V CB 1.518 33.261 31.823 -0.133 0.000 1.004 199 V HN 0.619 nan 8.190 nan 0.000 0.426 200 K N 4.150 124.406 120.400 -0.241 0.000 2.227 200 K HA 0.499 4.825 4.320 0.011 0.000 0.280 200 K C -0.591 175.689 176.600 -0.533 0.000 1.041 200 K CA -0.480 55.599 56.287 -0.347 0.000 0.905 200 K CB 1.144 33.424 32.500 -0.367 0.000 1.068 200 K HN 0.670 nan 8.250 nan 0.000 0.470 201 H N 3.343 122.200 119.070 -0.354 0.000 2.661 201 H HA 0.165 4.727 4.556 0.010 0.000 0.290 201 H C -0.764 174.388 175.328 -0.293 0.000 1.082 201 H CA -0.506 55.408 56.048 -0.223 0.000 1.234 201 H CB 0.284 29.979 29.762 -0.112 0.000 1.387 201 H HN 0.429 nan 8.280 nan 0.000 0.476 202 Y N 2.099 122.423 120.300 0.039 0.000 2.367 202 Y HA 0.096 4.653 4.550 0.012 0.000 0.342 202 Y C 0.904 176.823 175.900 0.031 0.000 0.979 202 Y CA -0.609 57.496 58.100 0.008 0.000 1.161 202 Y CB 0.870 39.285 38.460 -0.074 0.000 1.155 202 Y HN 0.448 nan 8.280 nan 0.000 0.503 203 K N 3.082 123.577 120.400 0.159 0.000 2.298 203 K HA 0.421 4.748 4.320 0.011 0.000 0.280 203 K C -1.279 175.378 176.600 0.096 0.000 1.032 203 K CA -0.264 56.093 56.287 0.116 0.000 0.958 203 K CB 0.382 32.921 32.500 0.065 0.000 0.978 203 K HN 0.593 nan 8.250 nan 0.000 0.472 204 I N 4.170 124.813 120.570 0.122 0.000 2.355 204 I HA 0.265 4.441 4.170 0.011 0.000 0.288 204 I C -0.132 176.027 176.117 0.069 0.000 0.999 204 I CA -0.366 61.007 61.300 0.122 0.000 1.163 204 I CB 1.570 39.717 38.000 0.246 0.000 1.316 204 I HN 0.538 nan 8.210 nan 0.000 0.454 205 R N 4.311 124.653 120.500 -0.263 0.000 2.196 205 R HA 0.250 4.596 4.340 0.011 0.000 0.340 205 R C -0.040 176.214 176.300 -0.076 0.000 1.043 205 R CA -0.737 55.173 56.100 -0.316 0.000 0.883 205 R CB 0.329 30.201 30.300 -0.714 0.000 1.078 205 R HN 0.210 nan 8.270 nan 0.000 0.462 206 K N 5.548 125.984 120.400 0.061 0.000 2.083 206 K HA 0.036 4.362 4.320 0.011 0.000 0.246 206 K C -0.688 175.820 176.600 -0.152 0.000 1.160 206 K CA -0.301 55.914 56.287 -0.120 0.000 1.060 206 K CB -0.432 32.057 32.500 -0.019 0.000 1.417 206 K HN 0.369 nan 8.250 nan 0.000 0.329 207 L N 4.401 125.604 121.223 -0.033 0.000 2.653 207 L HA -0.124 4.222 4.340 0.011 0.000 0.288 207 L C 1.655 178.480 176.870 -0.075 0.000 1.243 207 L CA 0.827 55.692 54.840 0.043 0.000 0.906 207 L CB 0.092 42.210 42.059 0.098 0.000 1.154 207 L HN 0.858 nan 8.230 nan 0.000 0.498 208 D N 1.303 121.681 120.400 -0.036 0.000 2.133 208 D HA -0.243 4.403 4.640 0.011 0.000 0.192 208 D C 1.013 177.280 176.300 -0.056 0.000 1.001 208 D CA 1.917 55.890 54.000 -0.045 0.000 0.844 208 D CB 0.045 40.833 40.800 -0.021 0.000 0.944 208 D HN 0.630 nan 8.370 nan 0.000 0.447 209 S N -0.290 115.383 115.700 -0.045 0.000 2.795 209 S HA 0.287 4.763 4.470 0.011 0.000 0.236 209 S C 1.755 176.318 174.600 -0.063 0.000 0.973 209 S CA 0.643 58.816 58.200 -0.044 0.000 0.982 209 S CB -0.298 62.880 63.200 -0.036 0.000 0.786 209 S HN 0.791 nan 8.310 nan 0.000 0.538 210 G N 1.183 109.914 108.800 -0.114 0.000 2.420 210 G HA2 -0.195 3.771 3.960 0.011 0.000 0.221 210 G HA3 -0.195 3.771 3.960 0.011 0.000 0.221 210 G C 0.558 175.275 174.900 -0.305 0.000 1.117 210 G CA -0.192 44.806 45.100 -0.171 0.000 0.657 210 G HN 1.138 nan 8.290 nan 0.000 0.512 211 G N 0.355 109.070 108.800 -0.141 0.000 2.469 211 G HA2 0.351 4.317 3.960 0.011 0.000 0.229 211 G HA3 0.351 4.317 3.960 0.011 0.000 0.229 211 G C -0.409 174.438 174.900 -0.088 0.000 1.222 211 G CA 0.722 45.794 45.100 -0.045 0.000 0.861 211 G HN 0.715 nan 8.290 nan 0.000 0.538 212 F N 0.891 121.046 119.950 0.342 0.000 2.556 212 F HA 0.635 5.163 4.527 0.002 0.000 0.314 212 F C -0.235 175.930 175.800 0.608 0.000 1.106 212 F CA -0.629 57.635 58.000 0.439 0.000 0.911 212 F CB 2.363 41.611 39.000 0.414 0.000 1.190 212 F HN 0.693 nan 8.300 nan 0.000 0.448 213 Y N 0.916 121.534 120.300 0.529 0.000 2.573 213 Y HA 0.568 5.123 4.550 0.008 0.000 0.328 213 Y C -1.043 175.071 175.900 0.356 0.000 1.170 213 Y CA -1.351 57.007 58.100 0.431 0.000 1.078 213 Y CB 0.510 39.090 38.460 0.201 0.000 1.341 213 Y HN 0.454 nan 8.280 nan 0.000 0.459 214 I N 1.210 122.036 120.570 0.427 0.000 3.854 214 I HA 0.159 4.335 4.170 0.011 0.000 0.312 214 I C -0.140 176.154 176.117 0.296 0.000 1.273 214 I CA 0.662 62.099 61.300 0.229 0.000 1.298 214 I CB 0.619 38.678 38.000 0.099 0.000 1.071 214 I HN 0.823 nan 8.210 nan 0.000 0.428 215 T N -2.133 112.697 114.554 0.460 0.000 2.883 215 T HA 0.252 4.608 4.350 0.011 0.000 0.301 215 T C 0.588 175.527 174.700 0.399 0.000 1.158 215 T CA -0.574 61.763 62.100 0.394 0.000 1.007 215 T CB 2.087 71.111 68.868 0.261 0.000 1.186 215 T HN -0.245 nan 8.240 nan 0.000 0.499 216 S N 0.457 116.247 115.700 0.150 0.000 2.377 216 S HA -0.021 4.456 4.470 0.011 0.000 0.223 216 S C 1.894 176.395 174.600 -0.166 0.000 1.030 216 S CA 0.282 58.354 58.200 -0.213 0.000 0.970 216 S CB -0.198 62.889 63.200 -0.188 0.000 0.830 216 S HN 0.560 nan 8.310 nan 0.000 0.473 217 R N 1.974 122.437 120.500 -0.062 0.000 2.377 217 R HA -0.028 4.319 4.340 0.011 0.000 0.207 217 R C -0.686 175.545 176.300 -0.115 0.000 1.075 217 R CA 0.818 56.874 56.100 -0.073 0.000 1.035 217 R CB -0.434 29.855 30.300 -0.017 0.000 0.857 217 R HN 0.292 nan 8.270 nan 0.000 0.475 218 T N 0.597 115.068 114.554 -0.138 0.000 3.335 218 T HA 0.300 4.656 4.350 0.011 0.000 0.321 218 T C -1.016 173.384 174.700 -0.499 0.000 0.960 218 T CA -0.690 61.227 62.100 -0.305 0.000 1.034 218 T CB 1.942 70.719 68.868 -0.152 0.000 1.040 218 T HN 0.064 nan 8.240 nan 0.000 0.454 219 Q N 1.953 121.297 119.800 -0.761 0.000 2.458 219 Q HA 0.855 5.201 4.340 0.011 0.000 0.282 219 Q C -1.320 174.019 176.000 -1.101 0.000 1.106 219 Q CA -1.085 54.269 55.803 -0.747 0.000 0.814 219 Q CB 2.390 30.961 28.738 -0.278 0.000 1.425 219 Q HN 0.563 nan 8.270 nan 0.000 0.437 220 F N -1.292 118.733 119.950 0.124 0.000 2.692 220 F HA 0.354 4.880 4.527 -0.001 0.000 0.320 220 F C 0.906 176.830 175.800 0.208 0.000 1.123 220 F CA -0.965 57.099 58.000 0.106 0.000 0.961 220 F CB 0.965 40.019 39.000 0.090 0.000 1.383 220 F HN 0.598 nan 8.300 nan 0.000 0.483 221 S N -1.297 114.637 115.700 0.389 0.000 2.492 221 S HA 0.245 4.721 4.470 0.011 0.000 0.218 221 S C 0.258 175.153 174.600 0.491 0.000 1.016 221 S CA 0.476 58.879 58.200 0.338 0.000 0.916 221 S CB -0.346 62.968 63.200 0.189 0.000 0.791 221 S HN 0.714 nan 8.310 nan 0.000 0.513 222 S N -0.067 115.874 115.700 0.402 0.000 2.549 222 S HA 0.633 5.109 4.470 0.011 0.000 0.280 222 S C 0.292 174.842 174.600 -0.082 0.000 1.109 222 S CA -0.902 57.422 58.200 0.206 0.000 0.905 222 S CB 1.278 64.554 63.200 0.125 0.000 1.081 222 S HN 0.123 nan 8.310 nan 0.000 0.477 223 L N 1.167 122.150 121.223 -0.400 0.000 2.191 223 L HA -0.127 4.219 4.340 0.011 0.000 0.212 223 L C 2.518 179.297 176.870 -0.151 0.000 1.103 223 L CA 1.253 55.843 54.840 -0.417 0.000 0.769 223 L CB -0.413 41.394 42.059 -0.420 0.000 0.908 223 L HN 0.755 nan 8.230 nan 0.000 0.438 224 Q N -0.931 118.922 119.800 0.089 0.000 2.170 224 Q HA -0.259 4.088 4.340 0.011 0.000 0.203 224 Q C 2.082 178.093 176.000 0.019 0.000 0.976 224 Q CA 1.438 57.395 55.803 0.257 0.000 0.858 224 Q CB -0.115 28.767 28.738 0.240 0.000 0.907 224 Q HN 0.390 nan 8.270 nan 0.000 0.433 225 Q N 0.488 120.253 119.800 -0.058 0.000 2.062 225 Q HA -0.056 4.290 4.340 0.011 0.000 0.196 225 Q C 1.853 177.633 176.000 -0.367 0.000 0.967 225 Q CA 0.930 56.675 55.803 -0.096 0.000 0.832 225 Q CB -0.269 28.495 28.738 0.043 0.000 0.899 225 Q HN 0.473 nan 8.270 nan 0.000 0.442 226 L N -0.279 120.474 121.223 -0.784 0.000 1.990 226 L HA -0.196 4.151 4.340 0.011 0.000 0.213 226 L C 2.001 178.563 176.870 -0.513 0.000 1.072 226 L CA 1.764 55.768 54.840 -1.394 0.000 0.755 226 L CB -0.525 40.850 42.059 -1.140 0.000 0.889 226 L HN 0.199 nan 8.230 nan 0.000 0.432 227 V N 0.585 120.223 119.914 -0.460 0.000 2.332 227 V HA -0.340 3.786 4.120 0.011 0.000 0.248 227 V C 2.943 178.833 176.094 -0.339 0.000 1.055 227 V CA 1.818 63.819 62.300 -0.498 0.000 1.038 227 V CB -1.313 29.991 31.823 -0.863 0.000 0.651 227 V HN 0.676 nan 8.190 nan 0.000 0.450 228 A N -0.749 121.935 122.820 -0.227 0.000 1.883 228 A HA -0.311 4.016 4.320 0.011 0.000 0.217 228 A C 2.185 179.706 177.584 -0.106 0.000 1.186 228 A CA 2.378 54.350 52.037 -0.108 0.000 0.624 228 A CB -0.860 18.119 19.000 -0.035 0.000 0.822 228 A HN 0.653 nan 8.150 nan 0.000 0.444 229 Y N -0.894 119.229 120.300 -0.295 0.000 2.145 229 Y HA -0.225 4.333 4.550 0.014 0.000 0.286 229 Y C 1.954 177.650 175.900 -0.341 0.000 1.145 229 Y CA 1.797 59.675 58.100 -0.370 0.000 1.148 229 Y CB -0.533 37.655 38.460 -0.453 0.000 0.981 229 Y HN 0.377 nan 8.280 nan 0.000 0.507 230 Y N -0.790 119.309 120.300 -0.334 0.000 2.583 230 Y HA 0.009 4.568 4.550 0.014 0.000 0.293 230 Y C 2.398 178.083 175.900 -0.359 0.000 1.157 230 Y CA 1.043 58.907 58.100 -0.393 0.000 1.315 230 Y CB -0.333 37.910 38.460 -0.362 0.000 1.021 230 Y HN 0.041 nan 8.280 nan 0.000 0.536 231 S N -0.763 114.817 115.700 -0.199 0.000 2.603 231 S HA 0.027 4.503 4.470 0.011 0.000 0.220 231 S C 1.513 176.053 174.600 -0.100 0.000 0.967 231 S CA 0.598 58.694 58.200 -0.174 0.000 0.920 231 S CB 0.015 63.127 63.200 -0.146 0.000 0.773 231 S HN 0.405 nan 8.310 nan 0.000 0.529 232 K N -0.287 120.059 120.400 -0.089 0.000 2.562 232 K HA 0.197 4.524 4.320 0.011 0.000 0.218 232 K C -0.968 175.576 176.600 -0.093 0.000 1.374 232 K CA 0.111 56.388 56.287 -0.016 0.000 0.996 232 K CB 0.763 33.341 32.500 0.130 0.000 1.127 232 K HN 0.182 nan 8.250 nan 0.000 0.603 233 H N -1.042 117.764 119.070 -0.439 0.000 2.840 233 H HA 0.337 4.902 4.556 0.015 0.000 0.340 233 H C 0.202 175.363 175.328 -0.278 0.000 1.004 233 H CA -0.406 55.358 56.048 -0.473 0.000 1.288 233 H CB 1.964 31.152 29.762 -0.956 0.000 1.607 233 H HN 0.045 nan 8.280 nan 0.000 0.522 234 A N 1.768 124.524 122.820 -0.108 0.000 1.841 234 A HA -0.085 4.241 4.320 0.011 0.000 0.214 234 A C 0.481 178.103 177.584 0.063 0.000 1.195 234 A CA 1.309 53.312 52.037 -0.056 0.000 0.611 234 A CB -0.491 18.448 19.000 -0.103 0.000 0.835 234 A HN 0.941 nan 8.150 nan 0.000 0.443 235 D N -2.455 117.986 120.400 0.069 0.000 2.708 235 D HA -0.085 4.561 4.640 0.011 0.000 0.236 235 D C 0.906 177.287 176.300 0.136 0.000 1.146 235 D CA 2.035 56.130 54.000 0.158 0.000 0.662 235 D CB -1.337 39.652 40.800 0.315 0.000 1.059 235 D HN 1.278 nan 8.370 nan 0.000 0.428 236 G N -2.137 106.698 108.800 0.059 0.000 2.345 236 G HA2 -0.310 3.656 3.960 0.011 0.000 0.218 236 G HA3 -0.310 3.656 3.960 0.011 0.000 0.218 236 G C 0.263 175.162 174.900 -0.002 0.000 1.058 236 G CA -0.136 44.992 45.100 0.046 0.000 0.632 236 G HN 0.410 nan 8.290 nan 0.000 0.508 237 L N 2.505 123.644 121.223 -0.139 0.000 2.514 237 L HA 0.214 4.561 4.340 0.011 0.000 0.280 237 L C 2.643 179.486 176.870 -0.046 0.000 1.223 237 L CA 0.495 55.125 54.840 -0.349 0.000 0.864 237 L CB 0.453 42.153 42.059 -0.598 0.000 1.118 237 L HN 0.793 nan 8.230 nan 0.000 0.494 238 C N 1.152 120.548 119.300 0.160 0.000 2.396 238 C HA -0.135 4.332 4.460 0.011 0.000 0.277 238 C C 1.172 176.254 174.990 0.152 0.000 1.231 238 C CA 0.588 59.712 59.018 0.177 0.000 1.775 238 C CB -1.175 26.703 27.740 0.229 0.000 2.036 238 C HN 0.799 nan 8.230 nan 0.000 0.484 239 H N -0.007 119.061 119.070 -0.003 0.000 2.990 239 H HA 0.436 4.999 4.556 0.010 0.000 0.343 239 H C -0.888 174.395 175.328 -0.076 0.000 1.270 239 H CA -0.658 55.377 56.048 -0.022 0.000 1.118 239 H CB 1.505 31.272 29.762 0.008 0.000 1.861 239 H HN 0.304 nan 8.280 nan 0.000 0.544 240 R N 2.893 123.219 120.500 -0.290 0.000 2.265 240 R HA 0.231 4.577 4.340 0.011 0.000 0.314 240 R C -0.381 175.921 176.300 0.004 0.000 1.053 240 R CA -0.536 55.470 56.100 -0.157 0.000 0.931 240 R CB 0.249 30.402 30.300 -0.245 0.000 1.024 240 R HN 0.460 nan 8.270 nan 0.000 0.457 241 L N 5.151 126.276 121.223 -0.163 0.000 2.700 241 L HA -0.096 4.250 4.340 0.011 0.000 0.276 241 L C 1.488 178.280 176.870 -0.130 0.000 1.200 241 L CA 0.448 55.069 54.840 -0.364 0.000 0.951 241 L CB 0.299 41.843 42.059 -0.858 0.000 1.226 241 L HN 0.936 nan 8.230 nan 0.000 0.489 242 T N 1.151 115.766 114.554 0.102 0.000 3.518 242 T HA 0.038 4.394 4.350 0.011 0.000 0.211 242 T C 0.728 175.604 174.700 0.294 0.000 0.940 242 T CA -0.226 61.982 62.100 0.181 0.000 1.307 242 T CB 0.255 69.226 68.868 0.171 0.000 1.392 242 T HN 0.526 nan 8.240 nan 0.000 0.382 243 N N 1.380 120.235 118.700 0.258 0.000 2.472 243 N HA 0.405 5.151 4.740 0.011 0.000 0.277 243 N C -0.852 174.718 175.510 0.100 0.000 1.081 243 N CA -0.265 52.890 53.050 0.175 0.000 0.973 243 N CB 1.555 40.088 38.487 0.078 0.000 1.105 243 N HN 0.242 nan 8.380 nan 0.000 0.470 244 V N 3.172 123.074 119.914 -0.020 0.000 2.555 244 V HA -0.019 4.108 4.120 0.011 0.000 0.286 244 V C 0.837 176.843 176.094 -0.146 0.000 1.044 244 V CA -0.689 61.430 62.300 -0.302 0.000 1.026 244 V CB 0.865 32.654 31.823 -0.057 0.000 0.981 244 V HN 0.744 nan 8.190 nan 0.000 0.480 245 C N 9.430 128.604 119.300 -0.210 0.000 2.638 245 C HA 0.253 4.719 4.460 0.011 0.000 0.410 245 C C -1.440 173.615 174.990 0.107 0.000 1.404 245 C CA -1.082 57.876 59.018 -0.100 0.000 1.651 245 C CB -0.362 27.197 27.740 -0.301 0.000 2.495 245 C HN 0.783 nan 8.230 nan 0.000 0.606 246 P HA 0.430 nan 4.420 nan 0.000 0.275 246 P C -0.688 176.747 177.300 0.225 0.000 1.270 246 P CA 0.118 63.300 63.100 0.137 0.000 0.791 246 P CB 0.513 32.254 31.700 0.069 0.000 1.089 247 T N -1.776 112.895 114.554 0.195 0.000 3.802 247 T HA 0.274 4.630 4.350 0.011 0.000 0.397 247 T C -0.554 174.220 174.700 0.122 0.000 1.404 247 T CA -0.458 61.765 62.100 0.204 0.000 1.151 247 T CB -0.149 68.939 68.868 0.366 0.000 1.329 247 T HN 0.182 nan 8.240 nan 0.000 0.474 248 S N 3.237 118.968 115.700 0.051 0.000 2.617 248 S HA 0.408 4.885 4.470 0.011 0.000 0.259 248 S C 0.269 174.790 174.600 -0.132 0.000 1.301 248 S CA -0.796 57.403 58.200 -0.001 0.000 0.984 248 S CB 0.297 63.492 63.200 -0.008 0.000 0.954 248 S HN 0.739 nan 8.310 nan 0.000 0.572 249 K N 2.081 122.360 120.400 -0.200 0.000 2.382 249 K HA 0.231 4.557 4.320 0.011 0.000 0.275 249 K C -2.209 174.068 176.600 -0.538 0.000 1.009 249 K CA -1.196 54.752 56.287 -0.564 0.000 0.970 249 K CB -0.492 31.871 32.500 -0.228 0.000 0.934 249 K HN 0.389 nan 8.250 nan 0.000 0.479 250 P HA 0.059 nan 4.420 nan 0.000 0.318 250 P C -0.565 176.676 177.300 -0.098 0.000 1.309 250 P CA -0.346 62.488 63.100 -0.443 0.000 0.736 250 P CB 0.526 31.905 31.700 -0.535 0.000 1.440 251 Q N -0.147 119.670 119.800 0.028 0.000 2.307 251 Q HA 0.270 4.617 4.340 0.011 0.000 0.262 251 Q C -0.025 176.109 176.000 0.223 0.000 0.961 251 Q CA -0.254 55.651 55.803 0.170 0.000 0.882 251 Q CB 1.493 30.307 28.738 0.126 0.000 1.264 251 Q HN 0.515 nan 8.270 nan 0.000 0.446 252 T N 0.359 115.040 114.554 0.211 0.000 2.856 252 T HA 0.120 4.476 4.350 0.011 0.000 0.306 252 T C 0.367 175.098 174.700 0.050 0.000 1.062 252 T CA -0.598 61.477 62.100 -0.041 0.000 1.083 252 T CB 0.723 69.470 68.868 -0.202 0.000 0.984 252 T HN 0.251 nan 8.240 nan 0.000 0.542 253 Q N 1.798 121.549 119.800 -0.081 0.000 2.490 253 Q HA 0.513 4.860 4.340 0.011 0.000 0.226 253 Q C 0.748 176.866 176.000 0.197 0.000 1.132 253 Q CA 0.740 56.563 55.803 0.034 0.000 0.928 253 Q CB 0.219 28.912 28.738 -0.076 0.000 1.299 253 Q HN 1.280 nan 8.270 nan 0.000 0.528 254 G N 0.916 109.916 108.800 0.333 0.000 2.612 254 G HA2 -0.198 3.769 3.960 0.011 0.000 0.686 254 G HA3 -0.198 3.769 3.960 0.011 0.000 0.686 254 G C 0.140 175.140 174.900 0.167 0.000 1.274 254 G CA -0.643 44.658 45.100 0.336 0.000 0.849 254 G HN 0.499 nan 8.290 nan 0.000 0.595 255 L N 0.454 121.572 121.223 -0.176 0.000 2.102 255 L HA 0.458 4.804 4.340 0.011 0.000 0.202 255 L C 1.848 178.556 176.870 -0.271 0.000 1.076 255 L CA 1.997 56.551 54.840 -0.475 0.000 0.761 255 L CB -0.476 40.926 42.059 -1.096 0.000 0.921 255 L HN 1.188 nan 8.230 nan 0.000 0.444 256 A N -1.529 121.031 122.820 -0.434 0.000 2.524 256 A HA 0.347 4.674 4.320 0.011 0.000 0.289 256 A C 0.409 177.243 177.584 -1.250 0.000 1.248 256 A CA -0.416 51.111 52.037 -0.850 0.000 0.712 256 A CB 1.084 19.896 19.000 -0.315 0.000 1.312 256 A HN -0.035 nan 8.150 nan 0.000 0.441 257 K N -0.561 118.969 120.400 -1.450 0.000 2.211 257 K HA -0.112 4.214 4.320 0.011 0.000 0.204 257 K C 0.015 176.329 176.600 -0.478 0.000 1.047 257 K CA 2.738 58.360 56.287 -1.109 0.000 0.935 257 K CB 0.097 32.070 32.500 -0.878 0.000 0.728 257 K HN 0.557 nan 8.250 nan 0.000 0.452 258 D N -1.531 118.685 120.400 -0.307 0.000 2.530 258 D HA 0.245 4.891 4.640 0.011 0.000 0.253 258 D C -1.013 175.273 176.300 -0.023 0.000 1.338 258 D CA 0.171 54.098 54.000 -0.121 0.000 0.806 258 D CB 0.728 41.480 40.800 -0.081 0.000 1.160 258 D HN 0.224 nan 8.370 nan 0.000 0.514 259 A N 0.202 122.987 122.820 -0.058 0.000 2.477 259 A HA 0.348 4.674 4.320 0.011 0.000 0.246 259 A C 0.540 178.221 177.584 0.162 0.000 1.078 259 A CA 0.165 52.209 52.037 0.011 0.000 0.770 259 A CB 0.414 19.319 19.000 -0.157 0.000 1.011 259 A HN 0.502 nan 8.150 nan 0.000 0.494 260 W N 1.142 122.405 121.300 -0.062 0.000 5.420 260 W HA 0.087 4.753 4.660 0.011 0.000 0.158 260 W C -0.167 176.352 176.519 -0.000 0.000 1.406 260 W CA 0.506 57.832 57.345 -0.032 0.000 1.857 260 W CB 0.018 29.466 29.460 -0.020 0.000 0.541 260 W HN 0.672 nan 8.180 nan 0.000 1.113 261 E N 3.719 123.748 120.200 -0.285 0.000 2.597 261 E HA 0.231 4.587 4.350 0.011 0.000 0.235 261 E C 0.195 176.718 176.600 -0.128 0.000 1.155 261 E CA -0.415 55.746 56.400 -0.398 0.000 1.199 261 E CB -1.162 28.346 29.700 -0.321 0.000 1.409 261 E HN 0.342 nan 8.360 nan 0.000 0.453 262 I N -0.616 119.914 120.570 -0.067 0.000 3.060 262 I HA 0.423 4.599 4.170 0.011 0.000 0.285 262 I C -1.858 174.294 176.117 0.059 0.000 1.190 262 I CA -1.965 59.382 61.300 0.079 0.000 1.363 262 I CB 0.220 38.350 38.000 0.217 0.000 1.396 262 I HN 0.133 nan 8.210 nan 0.000 0.607 263 P HA 0.179 nan 4.420 nan 0.000 0.286 263 P C -0.036 177.285 177.300 0.036 0.000 1.269 263 P CA -0.468 62.651 63.100 0.033 0.000 0.787 263 P CB 1.426 33.139 31.700 0.022 0.000 0.920 264 R N 2.398 122.879 120.500 -0.032 0.000 2.276 264 R HA -0.197 4.150 4.340 0.011 0.000 0.243 264 R C 0.933 177.229 176.300 -0.007 0.000 1.161 264 R CA 1.574 57.641 56.100 -0.056 0.000 1.007 264 R CB -0.073 30.096 30.300 -0.218 0.000 0.867 264 R HN 0.428 nan 8.270 nan 0.000 0.472 265 E N -0.688 119.502 120.200 -0.016 0.000 2.427 265 E HA -0.070 4.287 4.350 0.011 0.000 0.196 265 E C 1.651 178.233 176.600 -0.030 0.000 1.028 265 E CA 1.183 57.567 56.400 -0.027 0.000 0.864 265 E CB 0.374 30.050 29.700 -0.040 0.000 0.813 265 E HN 0.444 nan 8.360 nan 0.000 0.514 266 S N -0.368 115.332 115.700 0.001 0.000 2.478 266 S HA 0.090 4.566 4.470 0.011 0.000 0.222 266 S C 0.778 175.389 174.600 0.020 0.000 1.008 266 S CA -0.096 58.068 58.200 -0.060 0.000 0.928 266 S CB -0.026 63.131 63.200 -0.073 0.000 0.781 266 S HN 0.046 nan 8.310 nan 0.000 0.518 267 L N 2.549 123.848 121.223 0.127 0.000 2.281 267 L HA 0.446 4.792 4.340 0.011 0.000 0.285 267 L C 0.691 177.592 176.870 0.051 0.000 1.074 267 L CA -0.319 54.610 54.840 0.149 0.000 0.817 267 L CB 0.481 42.678 42.059 0.230 0.000 1.168 267 L HN 0.124 nan 8.230 nan 0.000 0.434 268 R N 4.249 124.760 120.500 0.019 0.000 2.396 268 R HA 0.320 4.667 4.340 0.011 0.000 0.292 268 R C -1.104 175.166 176.300 -0.050 0.000 1.240 268 R CA -0.991 55.090 56.100 -0.031 0.000 1.270 268 R CB 0.498 30.778 30.300 -0.033 0.000 1.108 268 R HN 0.454 nan 8.270 nan 0.000 0.573 269 L N 3.152 124.294 121.223 -0.136 0.000 2.559 269 L HA -0.011 4.335 4.340 0.011 0.000 0.274 269 L C 1.406 178.233 176.870 -0.072 0.000 1.205 269 L CA 1.063 55.791 54.840 -0.187 0.000 0.907 269 L CB 0.475 42.114 42.059 -0.700 0.000 1.153 269 L HN 0.526 nan 8.230 nan 0.000 0.490 270 E N 1.899 122.153 120.200 0.091 0.000 2.639 270 E HA 0.279 4.635 4.350 0.011 0.000 0.225 270 E C -1.008 175.713 176.600 0.202 0.000 0.921 270 E CA 0.267 56.732 56.400 0.109 0.000 1.184 270 E CB 1.330 31.058 29.700 0.047 0.000 1.160 270 E HN 0.338 nan 8.360 nan 0.000 0.547 271 V N 1.620 121.727 119.914 0.322 0.000 2.789 271 V HA 0.203 4.330 4.120 0.011 0.000 0.300 271 V C -0.477 175.740 176.094 0.204 0.000 1.184 271 V CA -1.036 61.410 62.300 0.242 0.000 0.930 271 V CB 2.609 34.512 31.823 0.133 0.000 1.041 271 V HN -0.095 nan 8.190 nan 0.000 0.430 272 K N 3.782 124.144 120.400 -0.063 0.000 2.201 272 K HA 0.616 4.942 4.320 0.011 0.000 0.278 272 K C -0.459 175.970 176.600 -0.285 0.000 1.027 272 K CA -0.413 55.547 56.287 -0.546 0.000 0.909 272 K CB 1.244 33.136 32.500 -1.013 0.000 1.062 272 K HN 0.652 nan 8.250 nan 0.000 0.465 273 L N 2.234 123.301 121.223 -0.259 0.000 3.184 273 L HA 0.417 4.764 4.340 0.011 0.000 0.283 273 L C 0.487 177.264 176.870 -0.154 0.000 1.218 273 L CA -0.549 54.209 54.840 -0.137 0.000 1.028 273 L CB 1.260 43.296 42.059 -0.039 0.000 1.400 273 L HN 0.709 nan 8.230 nan 0.000 0.591 274 G N -0.592 108.065 108.800 -0.239 0.000 2.608 274 G HA2 0.681 4.647 3.960 0.011 0.000 0.291 274 G HA3 0.681 4.647 3.960 0.011 0.000 0.291 274 G C -1.841 172.928 174.900 -0.218 0.000 1.425 274 G CA -0.349 44.639 45.100 -0.187 0.000 0.787 274 G HN -0.101 nan 8.290 nan 0.000 0.484 275 Q N -0.983 118.735 119.800 -0.137 0.000 2.913 275 Q HA 0.466 4.812 4.340 0.011 0.000 0.208 275 Q C -0.173 175.798 176.000 -0.048 0.000 0.848 275 Q CA 0.097 55.839 55.803 -0.102 0.000 1.227 275 Q CB 0.879 29.551 28.738 -0.111 0.000 1.647 275 Q HN 1.159 nan 8.270 nan 0.000 0.591 276 G N -0.350 108.442 108.800 -0.013 0.000 3.122 276 G HA2 0.441 4.407 3.960 0.011 0.000 0.180 276 G HA3 0.441 4.407 3.960 0.011 0.000 0.180 276 G C 0.568 175.513 174.900 0.076 0.000 1.279 276 G CA -0.006 45.106 45.100 0.021 0.000 0.987 276 G HN 0.824 nan 8.290 nan 0.000 0.589 277 C N -1.979 117.417 119.300 0.159 0.000 2.673 277 C HA 0.539 5.005 4.460 0.011 0.000 0.274 277 C C 1.135 176.319 174.990 0.323 0.000 1.276 277 C CA -0.388 58.759 59.018 0.216 0.000 1.701 277 C CB -1.689 26.202 27.740 0.252 0.000 1.836 277 C HN 0.289 nan 8.230 nan 0.000 0.596 278 F N 1.326 121.254 119.950 -0.037 0.000 2.831 278 F HA 0.532 5.065 4.527 0.011 0.000 0.334 278 F C 1.348 177.126 175.800 -0.036 0.000 1.071 278 F CA 0.449 58.424 58.000 -0.041 0.000 1.172 278 F CB 0.426 39.394 39.000 -0.053 0.000 1.054 278 F HN 0.484 nan 8.300 nan 0.000 0.572 279 G N 0.034 108.913 108.800 0.132 0.000 2.368 279 G HA2 0.344 4.310 3.960 0.011 0.000 0.269 279 G HA3 0.344 4.310 3.960 0.011 0.000 0.269 279 G C -1.536 173.383 174.900 0.032 0.000 1.291 279 G CA -0.756 44.388 45.100 0.074 0.000 0.903 279 G HN -0.052 nan 8.290 nan 0.000 0.483 280 E N -1.376 118.836 120.200 0.020 0.000 2.445 280 E HA 0.675 5.031 4.350 0.011 0.000 0.273 280 E C -1.560 174.988 176.600 -0.086 0.000 0.961 280 E CA -1.056 55.290 56.400 -0.091 0.000 0.807 280 E CB 2.644 32.228 29.700 -0.193 0.000 1.362 280 E HN 0.682 nan 8.360 nan 0.000 0.453 281 V N 0.969 120.754 119.914 -0.214 0.000 2.462 281 V HA 0.271 4.397 4.120 0.011 0.000 0.288 281 V C -1.322 174.681 176.094 -0.151 0.000 1.020 281 V CA -0.806 61.438 62.300 -0.093 0.000 0.857 281 V CB 0.189 31.976 31.823 -0.059 0.000 1.013 281 V HN 0.587 nan 8.190 nan 0.000 0.431 282 W N 3.672 124.951 121.300 -0.035 0.000 2.390 282 W HA 0.733 5.399 4.660 0.010 0.000 0.362 282 W C 0.313 176.853 176.519 0.035 0.000 1.206 282 W CA -1.086 56.252 57.345 -0.011 0.000 1.355 282 W CB 1.292 30.720 29.460 -0.053 0.000 1.278 282 W HN 0.535 nan 8.180 nan 0.000 0.653 283 M N 2.332 122.119 119.600 0.312 0.000 2.131 283 M HA 0.570 5.056 4.480 0.011 0.000 0.345 283 M C -0.084 176.283 176.300 0.111 0.000 1.060 283 M CA 0.115 55.520 55.300 0.174 0.000 1.011 283 M CB 0.138 32.809 32.600 0.118 0.000 1.328 283 M HN 0.451 nan 8.290 nan 0.000 0.396 284 G N 1.443 110.303 108.800 0.099 0.000 2.714 284 G HA2 0.677 4.643 3.960 0.011 0.000 0.197 284 G HA3 0.677 4.643 3.960 0.011 0.000 0.197 284 G C -1.059 173.861 174.900 0.032 0.000 1.449 284 G CA -0.460 44.675 45.100 0.057 0.000 1.065 284 G HN 0.536 nan 8.290 nan 0.000 0.575 285 T N -0.665 113.926 114.554 0.061 0.000 3.193 285 T HA 0.344 4.700 4.350 0.011 0.000 0.332 285 T C -2.267 172.517 174.700 0.140 0.000 1.208 285 T CA -0.362 61.779 62.100 0.069 0.000 1.080 285 T CB 1.205 70.077 68.868 0.007 0.000 1.180 285 T HN 0.481 nan 8.240 nan 0.000 0.469 286 W N 4.470 125.757 121.300 -0.022 0.000 2.478 286 W HA 0.547 5.213 4.660 0.010 0.000 0.318 286 W C 0.490 176.987 176.519 -0.036 0.000 1.062 286 W CA -0.351 56.981 57.345 -0.021 0.000 1.210 286 W CB 0.512 29.960 29.460 -0.021 0.000 1.325 286 W HN 0.839 nan 8.180 nan 0.000 0.496 287 N N 3.733 121.959 118.700 -0.791 0.000 2.714 287 N HA -0.217 4.530 4.740 0.011 0.000 0.250 287 N C 0.992 176.299 175.510 -0.338 0.000 1.117 287 N CA 2.429 55.037 53.050 -0.737 0.000 0.719 287 N CB -1.165 36.646 38.487 -1.128 0.000 1.081 287 N HN 1.172 nan 8.380 nan 0.000 0.557 288 G N -2.677 105.999 108.800 -0.207 0.000 2.507 288 G HA2 -0.443 3.523 3.960 0.011 0.000 0.240 288 G HA3 -0.443 3.523 3.960 0.011 0.000 0.240 288 G C 1.088 175.939 174.900 -0.082 0.000 1.119 288 G CA 1.704 46.730 45.100 -0.124 0.000 0.664 288 G HN 0.867 nan 8.290 nan 0.000 0.516 289 T N -0.923 113.581 114.554 -0.082 0.000 3.039 289 T HA 0.306 4.662 4.350 0.011 0.000 0.250 289 T C 1.203 175.896 174.700 -0.012 0.000 1.052 289 T CA 1.417 63.486 62.100 -0.051 0.000 1.125 289 T CB -0.149 68.678 68.868 -0.067 0.000 0.908 289 T HN 0.899 nan 8.240 nan 0.000 0.473 290 T N 3.060 117.643 114.554 0.049 0.000 2.814 290 T HA 0.468 4.825 4.350 0.011 0.000 0.297 290 T C -0.250 174.502 174.700 0.086 0.000 0.956 290 T CA -0.750 61.412 62.100 0.104 0.000 1.123 290 T CB 0.761 69.775 68.868 0.244 0.000 0.902 290 T HN 0.120 nan 8.240 nan 0.000 0.528 291 R N 2.276 122.799 120.500 0.038 0.000 2.248 291 R HA 0.464 4.810 4.340 0.011 0.000 0.337 291 R C 0.642 176.983 176.300 0.069 0.000 1.085 291 R CA -0.389 55.696 56.100 -0.025 0.000 0.934 291 R CB -0.038 30.191 30.300 -0.119 0.000 1.034 291 R HN 0.675 nan 8.270 nan 0.000 0.465 292 V N -0.769 119.207 119.914 0.103 0.000 3.624 292 V HA 0.988 5.115 4.120 0.011 0.000 0.297 292 V C -0.344 175.898 176.094 0.247 0.000 1.319 292 V CA -1.131 61.318 62.300 0.248 0.000 0.990 292 V CB 1.561 33.541 31.823 0.261 0.000 1.247 292 V HN 0.555 nan 8.190 nan 0.000 0.476 293 A N 0.396 123.375 122.820 0.265 0.000 2.437 293 A HA 0.851 5.178 4.320 0.011 0.000 0.293 293 A C -1.370 176.316 177.584 0.171 0.000 1.038 293 A CA -0.343 51.839 52.037 0.241 0.000 0.708 293 A CB 1.083 20.231 19.000 0.246 0.000 1.251 293 A HN 0.795 nan 8.150 nan 0.000 0.409 294 I N 1.836 122.491 120.570 0.142 0.000 2.389 294 I HA 0.369 4.545 4.170 0.011 0.000 0.288 294 I C 0.246 176.392 176.117 0.048 0.000 0.999 294 I CA -0.165 61.169 61.300 0.056 0.000 1.129 294 I CB 1.920 39.876 38.000 -0.075 0.000 1.288 294 I HN 0.516 nan 8.210 nan 0.000 0.444 295 K N 4.925 125.340 120.400 0.024 0.000 2.266 295 K HA 0.315 4.641 4.320 0.011 0.000 0.274 295 K C -0.245 176.352 176.600 -0.004 0.000 1.090 295 K CA -0.289 56.012 56.287 0.023 0.000 0.925 295 K CB 0.852 33.367 32.500 0.025 0.000 1.225 295 K HN 0.762 nan 8.250 nan 0.000 0.458 296 T N 2.073 116.624 114.554 -0.005 0.000 2.723 296 T HA 0.297 4.653 4.350 0.011 0.000 0.297 296 T C 0.380 175.132 174.700 0.087 0.000 0.925 296 T CA -0.666 61.444 62.100 0.017 0.000 1.030 296 T CB 0.090 68.971 68.868 0.022 0.000 0.905 296 T HN 0.410 nan 8.240 nan 0.000 0.502 297 L N 4.413 125.684 121.223 0.080 0.000 2.783 297 L HA 0.303 4.649 4.340 0.011 0.000 0.235 297 L C 0.665 177.546 176.870 0.018 0.000 1.260 297 L CA -1.098 53.758 54.840 0.027 0.000 1.184 297 L CB -0.119 41.907 42.059 -0.055 0.000 1.472 297 L HN 0.512 nan 8.230 nan 0.000 0.426 298 K N 0.630 121.064 120.400 0.057 0.000 2.552 298 K HA 0.032 4.358 4.320 0.011 0.000 0.276 298 K C -1.837 174.749 176.600 -0.023 0.000 0.960 298 K CA -0.890 55.422 56.287 0.041 0.000 0.961 298 K CB -0.221 32.313 32.500 0.057 0.000 0.902 298 K HN 0.086 nan 8.250 nan 0.000 0.515 305 E N -0.546 119.742 120.200 0.146 0.000 2.290 305 E HA 0.356 4.713 4.350 0.011 0.000 0.197 305 E C 1.370 178.085 176.600 0.190 0.000 0.948 305 E CA 0.508 57.016 56.400 0.181 0.000 0.895 305 E CB -0.572 29.185 29.700 0.096 0.000 0.865 305 E HN 0.395 nan 8.360 nan 0.000 0.486 306 A N 0.743 123.656 122.820 0.155 0.000 2.264 306 A HA 0.057 4.383 4.320 0.011 0.000 0.207 306 A C 1.545 179.228 177.584 0.165 0.000 1.196 306 A CA 0.693 52.804 52.037 0.123 0.000 0.778 306 A CB -1.080 17.977 19.000 0.096 0.000 0.779 306 A HN 0.499 nan 8.150 nan 0.000 0.483 307 F N -1.422 118.561 119.950 0.055 0.000 2.374 307 F HA 0.138 4.671 4.527 0.011 0.000 0.291 307 F C 1.378 177.231 175.800 0.088 0.000 1.084 307 F CA 0.675 58.718 58.000 0.072 0.000 1.413 307 F CB -0.400 38.642 39.000 0.069 0.000 1.099 307 F HN 0.090 nan 8.300 nan 0.000 0.534 308 L N 1.285 122.130 121.223 -0.629 0.000 2.021 308 L HA -0.276 4.071 4.340 0.011 0.000 0.215 308 L C 2.686 179.380 176.870 -0.294 0.000 1.074 308 L CA 2.337 56.781 54.840 -0.660 0.000 0.760 308 L CB -0.923 41.014 42.059 -0.204 0.000 0.889 308 L HN 0.431 nan 8.230 nan 0.000 0.433 309 Q N -1.152 118.572 119.800 -0.128 0.000 2.368 309 Q HA -0.269 4.077 4.340 0.011 0.000 0.210 309 Q C 1.918 177.890 176.000 -0.047 0.000 0.982 309 Q CA 1.685 57.460 55.803 -0.047 0.000 0.884 309 Q CB 0.075 28.809 28.738 -0.006 0.000 0.933 309 Q HN 0.580 nan 8.270 nan 0.000 0.460 310 E N -1.118 119.036 120.200 -0.077 0.000 2.216 310 E HA 0.082 4.439 4.350 0.011 0.000 0.192 310 E C 1.490 178.076 176.600 -0.023 0.000 0.973 310 E CA 0.825 57.218 56.400 -0.011 0.000 0.851 310 E CB -0.107 29.639 29.700 0.076 0.000 0.804 310 E HN 0.353 nan 8.360 nan 0.000 0.477 311 A N 0.878 123.617 122.820 -0.136 0.000 2.121 311 A HA -0.163 4.164 4.320 0.011 0.000 0.218 311 A C 1.848 179.509 177.584 0.129 0.000 1.154 311 A CA 1.161 53.203 52.037 0.010 0.000 0.679 311 A CB -0.402 18.497 19.000 -0.168 0.000 0.795 311 A HN 0.282 nan 8.150 nan 0.000 0.458 312 Q N -0.482 119.338 119.800 0.035 0.000 2.049 312 Q HA -0.051 4.296 4.340 0.011 0.000 0.198 312 Q C 2.100 178.016 176.000 -0.139 0.000 0.971 312 Q CA 1.476 57.245 55.803 -0.056 0.000 0.833 312 Q CB -0.771 27.945 28.738 -0.038 0.000 0.896 312 Q HN 0.451 nan 8.270 nan 0.000 0.434 313 V N 1.357 121.198 119.914 -0.122 0.000 2.667 313 V HA -0.164 3.962 4.120 0.011 0.000 0.252 313 V C 2.125 178.066 176.094 -0.255 0.000 1.065 313 V CA 1.323 63.501 62.300 -0.202 0.000 1.083 313 V CB -0.432 31.254 31.823 -0.229 0.000 0.692 313 V HN 0.307 nan 8.190 nan 0.000 0.468 314 M N -1.157 118.361 119.600 -0.137 0.000 2.558 314 M HA -0.008 4.478 4.480 0.011 0.000 0.255 314 M C 2.092 178.362 176.300 -0.049 0.000 1.113 314 M CA 1.001 56.266 55.300 -0.058 0.000 1.097 314 M CB -0.215 32.489 32.600 0.174 0.000 1.426 314 M HN 0.078 nan 8.290 nan 0.000 0.488 315 K N 1.352 121.674 120.400 -0.129 0.000 2.116 315 K HA -0.064 4.262 4.320 0.011 0.000 0.203 315 K C 1.611 178.083 176.600 -0.213 0.000 1.052 315 K CA 1.164 57.302 56.287 -0.249 0.000 0.952 315 K CB 0.203 32.334 32.500 -0.615 0.000 0.729 315 K HN 0.330 nan 8.250 nan 0.000 0.446 316 K N 0.540 120.819 120.400 -0.201 0.000 2.103 316 K HA -0.003 4.324 4.320 0.011 0.000 0.204 316 K C 0.788 177.334 176.600 -0.090 0.000 1.052 316 K CA 0.467 56.664 56.287 -0.150 0.000 0.945 316 K CB -0.270 32.139 32.500 -0.151 0.000 0.722 316 K HN 0.011 nan 8.250 nan 0.000 0.443 317 L N 3.265 124.417 121.223 -0.117 0.000 2.774 317 L HA -0.023 4.323 4.340 0.011 0.000 0.279 317 L C -0.169 176.722 176.870 0.036 0.000 1.137 317 L CA 0.339 55.177 54.840 -0.004 0.000 1.021 317 L CB -0.476 41.474 42.059 -0.183 0.000 1.366 317 L HN 0.093 nan 8.230 nan 0.000 0.471 318 R N 3.100 123.645 120.500 0.076 0.000 2.360 318 R HA 0.520 4.866 4.340 0.011 0.000 0.318 318 R C -0.687 175.407 176.300 -0.344 0.000 0.950 318 R CA -0.722 55.319 56.100 -0.097 0.000 0.837 318 R CB 1.821 32.074 30.300 -0.078 0.000 1.165 318 R HN 0.505 nan 8.270 nan 0.000 0.458 319 H N 1.382 120.172 119.070 -0.467 0.000 3.037 319 H HA 0.111 4.674 4.556 0.011 0.000 0.355 319 H C -0.198 174.967 175.328 -0.272 0.000 1.263 319 H CA -0.444 55.253 56.048 -0.584 0.000 1.129 319 H CB 2.262 31.448 29.762 -0.960 0.000 1.861 319 H HN 0.608 nan 8.280 nan 0.000 0.546 320 E N 0.897 120.703 120.200 -0.657 0.000 2.150 320 E HA -0.077 4.279 4.350 0.011 0.000 0.193 320 E C 0.372 176.950 176.600 -0.037 0.000 0.985 320 E CA 0.623 56.840 56.400 -0.304 0.000 0.814 320 E CB 0.400 29.885 29.700 -0.358 0.000 0.752 320 E HN 0.245 nan 8.360 nan 0.000 0.466 321 K N 0.437 120.987 120.400 0.250 0.000 2.500 321 K HA 0.170 4.496 4.320 0.011 0.000 0.206 321 K C -0.454 176.280 176.600 0.224 0.000 1.034 321 K CA -0.166 56.266 56.287 0.241 0.000 1.179 321 K CB 0.075 32.728 32.500 0.255 0.000 0.884 321 K HN -0.031 nan 8.250 nan 0.000 0.493 322 L N 0.989 122.341 121.223 0.215 0.000 2.372 322 L HA 0.233 4.579 4.340 0.011 0.000 0.274 322 L C -0.411 176.615 176.870 0.260 0.000 0.988 322 L CA -1.194 53.799 54.840 0.255 0.000 0.833 322 L CB 1.731 43.813 42.059 0.039 0.000 1.236 322 L HN -0.028 nan 8.230 nan 0.000 0.410 323 V N 2.081 122.216 119.914 0.370 0.000 2.617 323 V HA 0.138 4.264 4.120 0.011 0.000 0.304 323 V C 0.237 176.462 176.094 0.219 0.000 1.040 323 V CA -0.464 61.951 62.300 0.192 0.000 1.149 323 V CB 0.284 32.153 31.823 0.077 0.000 0.914 323 V HN 0.961 nan 8.190 nan 0.000 0.487 324 Q N 3.933 123.732 119.800 -0.002 0.000 2.288 324 Q HA 0.457 4.804 4.340 0.011 0.000 0.258 324 Q C -0.665 175.197 176.000 -0.229 0.000 0.957 324 Q CA -0.817 54.926 55.803 -0.100 0.000 0.919 324 Q CB 1.452 30.076 28.738 -0.189 0.000 1.185 324 Q HN 0.928 nan 8.270 nan 0.000 0.408 325 L N 5.824 127.040 121.223 -0.012 0.000 2.261 325 L HA 0.191 4.538 4.340 0.011 0.000 0.289 325 L C -0.800 176.167 176.870 0.161 0.000 1.059 325 L CA 0.144 55.035 54.840 0.085 0.000 0.816 325 L CB 0.147 42.368 42.059 0.270 0.000 1.191 325 L HN 0.757 nan 8.230 nan 0.000 0.431 326 Y N 4.397 124.817 120.300 0.200 0.000 2.134 326 Y HA 0.460 5.016 4.550 0.010 0.000 0.283 326 Y C 1.305 177.361 175.900 0.260 0.000 1.108 326 Y CA 0.572 58.760 58.100 0.147 0.000 1.096 326 Y CB -0.571 37.892 38.460 0.006 0.000 1.005 326 Y HN 0.688 nan 8.280 nan 0.000 0.487 327 A N -0.688 122.316 122.820 0.306 0.000 2.566 327 A HA 0.726 5.052 4.320 0.011 0.000 0.292 327 A C -1.441 176.033 177.584 -0.183 0.000 1.112 327 A CA -0.192 51.859 52.037 0.024 0.000 0.707 327 A CB 1.390 20.338 19.000 -0.087 0.000 1.302 327 A HN 0.237 nan 8.150 nan 0.000 0.409 328 V N -0.984 118.587 119.914 -0.572 0.000 2.925 328 V HA 0.899 5.025 4.120 0.011 0.000 0.311 328 V C -0.353 175.583 176.094 -0.263 0.000 1.104 328 V CA -0.487 61.619 62.300 -0.324 0.000 0.954 328 V CB 1.092 32.688 31.823 -0.379 0.000 1.022 328 V HN 1.940 nan 8.190 nan 0.000 0.427 329 V N 1.453 121.336 119.914 -0.052 0.000 2.483 329 V HA 0.673 4.799 4.120 0.011 0.000 0.295 329 V C 0.826 176.908 176.094 -0.020 0.000 1.035 329 V CA 0.696 62.954 62.300 -0.069 0.000 0.896 329 V CB 1.127 32.899 31.823 -0.085 0.000 0.986 329 V HN 1.000 nan 8.190 nan 0.000 0.447 330 S N 2.603 118.275 115.700 -0.046 0.000 2.325 330 S HA 0.026 4.503 4.470 0.011 0.000 0.214 330 S C 0.715 175.303 174.600 -0.020 0.000 1.031 330 S CA 0.771 58.971 58.200 -0.001 0.000 0.972 330 S CB -0.406 62.783 63.200 -0.018 0.000 0.908 330 S HN 0.955 nan 8.310 nan 0.000 0.453 331 E N 2.253 122.416 120.200 -0.060 0.000 2.708 331 E HA -0.066 4.290 4.350 0.011 0.000 0.260 331 E C 0.117 176.652 176.600 -0.107 0.000 0.937 331 E CA 0.232 56.584 56.400 -0.080 0.000 0.953 331 E CB 0.190 29.827 29.700 -0.105 0.000 0.915 331 E HN 0.495 nan 8.360 nan 0.000 0.487 332 E N 4.754 124.906 120.200 -0.080 0.000 2.313 332 E HA 0.357 4.714 4.350 0.011 0.000 0.272 332 E C -2.064 174.478 176.600 -0.097 0.000 1.038 332 E CA -1.893 54.460 56.400 -0.078 0.000 0.863 332 E CB 0.368 30.041 29.700 -0.045 0.000 1.060 332 E HN 0.196 nan 8.360 nan 0.000 0.402 333 P HA 0.087 nan 4.420 nan 0.000 0.269 333 P C -0.713 176.551 177.300 -0.060 0.000 1.215 333 P CA -0.296 62.789 63.100 -0.025 0.000 0.780 333 P CB 0.464 32.213 31.700 0.082 0.000 0.898 334 I N 2.308 122.875 120.570 -0.006 0.000 2.371 334 I HA 0.128 4.304 4.170 0.011 0.000 0.290 334 I C 0.396 176.641 176.117 0.213 0.000 1.028 334 I CA -0.338 60.968 61.300 0.010 0.000 1.345 334 I CB -0.342 37.599 38.000 -0.098 0.000 1.407 334 I HN 0.176 nan 8.210 nan 0.000 0.501 335 Y N 6.091 126.382 120.300 -0.015 0.000 2.403 335 Y HA 0.604 5.160 4.550 0.010 0.000 0.323 335 Y C 0.281 176.206 175.900 0.041 0.000 1.226 335 Y CA -1.517 56.591 58.100 0.014 0.000 1.235 335 Y CB 1.124 39.595 38.460 0.018 0.000 1.248 335 Y HN 0.289 nan 8.280 nan 0.000 0.489 336 I N 2.465 123.150 120.570 0.191 0.000 2.517 336 I HA 0.232 4.408 4.170 0.011 0.000 0.280 336 I C -1.115 175.083 176.117 0.135 0.000 1.061 336 I CA -0.636 60.759 61.300 0.159 0.000 1.091 336 I CB 1.449 39.536 38.000 0.146 0.000 1.205 336 I HN 0.105 nan 8.210 nan 0.000 0.459 337 V N 5.136 125.140 119.914 0.150 0.000 2.546 337 V HA 0.572 4.698 4.120 0.011 0.000 0.284 337 V C 0.518 176.726 176.094 0.191 0.000 1.050 337 V CA 0.039 62.447 62.300 0.179 0.000 0.981 337 V CB 1.471 33.398 31.823 0.173 0.000 0.990 337 V HN 0.889 nan 8.190 nan 0.000 0.474 338 T N 0.479 115.135 114.554 0.170 0.000 2.816 338 T HA 0.478 4.834 4.350 0.011 0.000 0.299 338 T C -0.522 174.159 174.700 -0.033 0.000 1.230 338 T CA -0.850 61.234 62.100 -0.026 0.000 1.007 338 T CB 1.571 70.428 68.868 -0.018 0.000 1.289 338 T HN 0.716 nan 8.240 nan 0.000 0.508 339 E N 0.213 120.210 120.200 -0.339 0.000 2.481 339 E HA 0.036 4.392 4.350 0.011 0.000 0.263 339 E C -1.314 175.365 176.600 0.132 0.000 0.992 339 E CA -0.352 56.002 56.400 -0.077 0.000 0.938 339 E CB 0.252 29.863 29.700 -0.149 0.000 0.933 339 E HN 0.630 nan 8.360 nan 0.000 0.453 340 Y N 5.405 125.770 120.300 0.109 0.000 2.328 340 Y HA 0.254 4.811 4.550 0.010 0.000 0.337 340 Y C -0.739 175.194 175.900 0.054 0.000 1.008 340 Y CA -1.045 57.105 58.100 0.083 0.000 1.129 340 Y CB 0.854 39.379 38.460 0.109 0.000 1.185 340 Y HN 0.423 nan 8.280 nan 0.000 0.476 341 M N 6.252 125.527 119.600 -0.540 0.000 2.055 341 M HA 0.145 4.631 4.480 0.011 0.000 0.347 341 M C 1.342 177.250 176.300 -0.654 0.000 1.123 341 M CA -0.224 54.817 55.300 -0.432 0.000 1.035 341 M CB 0.743 33.186 32.600 -0.261 0.000 1.484 341 M HN 0.905 nan 8.290 nan 0.000 0.428 342 S N 3.297 118.757 115.700 -0.399 0.000 2.389 342 S HA -0.219 4.258 4.470 0.011 0.000 0.231 342 S C 1.494 176.021 174.600 -0.123 0.000 1.052 342 S CA 1.569 59.661 58.200 -0.180 0.000 1.053 342 S CB -0.060 63.162 63.200 0.037 0.000 0.886 342 S HN 0.587 nan 8.310 nan 0.000 0.456 343 K N 1.511 121.840 120.400 -0.119 0.000 2.365 343 K HA 0.404 4.730 4.320 0.011 0.000 0.197 343 K C 1.353 177.929 176.600 -0.039 0.000 1.042 343 K CA 0.646 56.908 56.287 -0.041 0.000 0.987 343 K CB -0.568 31.877 32.500 -0.093 0.000 0.779 343 K HN 0.723 nan 8.250 nan 0.000 0.484 344 G N 0.067 108.787 108.800 -0.133 0.000 2.660 344 G HA2 -0.267 3.699 3.960 0.011 0.000 0.215 344 G HA3 -0.267 3.699 3.960 0.011 0.000 0.215 344 G C -0.305 174.550 174.900 -0.075 0.000 1.345 344 G CA -0.324 44.717 45.100 -0.098 0.000 0.877 344 G HN 0.404 nan 8.290 nan 0.000 0.549 345 S N -0.725 114.951 115.700 -0.040 0.000 2.563 345 S HA 0.291 4.768 4.470 0.011 0.000 0.284 345 S C 1.651 176.267 174.600 0.026 0.000 1.331 345 S CA 0.586 58.770 58.200 -0.026 0.000 1.047 345 S CB 1.287 64.473 63.200 -0.023 0.000 0.859 345 S HN 2.067 nan 8.310 nan 0.000 0.514 346 L N 3.140 124.371 121.223 0.013 0.000 2.131 346 L HA 0.052 4.398 4.340 0.011 0.000 0.210 346 L C 1.969 178.935 176.870 0.160 0.000 1.092 346 L CA 1.598 56.482 54.840 0.073 0.000 0.759 346 L CB -1.123 40.959 42.059 0.038 0.000 0.903 346 L HN 0.844 nan 8.230 nan 0.000 0.435 347 L N -0.169 121.110 121.223 0.094 0.000 1.948 347 L HA -0.205 4.141 4.340 0.011 0.000 0.212 347 L C 2.168 179.092 176.870 0.092 0.000 1.074 347 L CA 2.111 57.004 54.840 0.089 0.000 0.753 347 L CB -1.288 40.801 42.059 0.050 0.000 0.888 347 L HN 0.295 nan 8.230 nan 0.000 0.432 348 D N -0.670 119.774 120.400 0.074 0.000 2.127 348 D HA -0.308 4.338 4.640 0.011 0.000 0.190 348 D C 2.109 178.457 176.300 0.079 0.000 1.000 348 D CA 1.993 56.027 54.000 0.058 0.000 0.839 348 D CB -0.581 40.248 40.800 0.048 0.000 0.955 348 D HN 0.432 nan 8.370 nan 0.000 0.446 349 F N 0.985 120.926 119.950 -0.015 0.000 2.184 349 F HA -0.220 4.314 4.527 0.011 0.000 0.301 349 F C 2.087 177.881 175.800 -0.010 0.000 1.076 349 F CA 1.193 59.185 58.000 -0.012 0.000 1.295 349 F CB -0.147 38.847 39.000 -0.010 0.000 1.026 349 F HN -0.050 nan 8.300 nan 0.000 0.494 350 L N -0.187 121.070 121.223 0.057 0.000 2.068 350 L HA -0.147 4.199 4.340 0.011 0.000 0.204 350 L C 2.368 179.177 176.870 -0.102 0.000 1.076 350 L CA 1.377 56.197 54.840 -0.033 0.000 0.753 350 L CB -0.581 41.523 42.059 0.075 0.000 0.910 350 L HN -0.036 nan 8.230 nan 0.000 0.439 351 K N 0.200 120.569 120.400 -0.052 0.000 2.288 351 K HA 0.016 4.342 4.320 0.011 0.000 0.201 351 K C 1.299 177.840 176.600 -0.098 0.000 1.048 351 K CA 0.484 56.736 56.287 -0.059 0.000 0.956 351 K CB -0.281 32.207 32.500 -0.020 0.000 0.746 351 K HN 0.312 nan 8.250 nan 0.000 0.461 352 G N 1.213 109.937 108.800 -0.128 0.000 2.529 352 G HA2 -0.096 3.870 3.960 0.011 0.000 0.277 352 G HA3 -0.096 3.870 3.960 0.011 0.000 0.277 352 G C -0.290 174.494 174.900 -0.192 0.000 1.383 352 G CA -0.317 44.699 45.100 -0.140 0.000 1.050 352 G HN 0.055 nan 8.290 nan 0.000 0.526 353 E N -0.645 119.450 120.200 -0.173 0.000 2.392 353 E HA 0.323 4.679 4.350 0.011 0.000 0.307 353 E C 0.601 177.052 176.600 -0.249 0.000 1.505 353 E CA -0.105 56.175 56.400 -0.201 0.000 1.716 353 E CB 0.444 30.070 29.700 -0.123 0.000 1.450 353 E HN 0.337 nan 8.360 nan 0.000 0.484 354 M N -2.137 117.255 119.600 -0.346 0.000 1.730 354 M HA 0.248 4.734 4.480 0.011 0.000 0.296 354 M C 1.432 177.479 176.300 -0.422 0.000 0.923 354 M CA 0.935 56.020 55.300 -0.359 0.000 1.068 354 M CB -0.075 32.274 32.600 -0.418 0.000 2.061 354 M HN 0.201 nan 8.290 nan 0.000 0.742 355 G N 2.035 110.549 108.800 -0.477 0.000 2.586 355 G HA2 -0.162 3.805 3.960 0.011 0.000 0.215 355 G HA3 -0.162 3.805 3.960 0.011 0.000 0.215 355 G C 1.290 176.064 174.900 -0.211 0.000 1.128 355 G CA 1.302 46.198 45.100 -0.340 0.000 0.774 355 G HN 0.617 nan 8.290 nan 0.000 0.543 356 K N -0.483 119.743 120.400 -0.291 0.000 2.044 356 K HA -0.007 4.320 4.320 0.011 0.000 0.204 356 K C 1.557 178.073 176.600 -0.141 0.000 1.045 356 K CA 0.617 56.742 56.287 -0.270 0.000 0.951 356 K CB -0.478 31.752 32.500 -0.450 0.000 0.738 356 K HN 0.215 nan 8.250 nan 0.000 0.443 357 Y N 1.904 122.175 120.300 -0.048 0.000 2.632 357 Y HA 0.165 4.722 4.550 0.011 0.000 0.301 357 Y C 0.706 176.601 175.900 -0.007 0.000 1.172 357 Y CA -0.425 57.661 58.100 -0.024 0.000 1.328 357 Y CB -0.695 37.752 38.460 -0.022 0.000 1.016 357 Y HN -0.038 nan 8.280 nan 0.000 0.529 358 L N 2.600 123.882 121.223 0.098 0.000 2.407 358 L HA 0.099 4.445 4.340 0.011 0.000 0.282 358 L C 0.607 177.529 176.870 0.086 0.000 1.110 358 L CA -0.171 54.725 54.840 0.094 0.000 0.863 358 L CB 0.173 42.275 42.059 0.072 0.000 1.207 358 L HN 0.052 nan 8.230 nan 0.000 0.454 359 R N 2.265 122.817 120.500 0.086 0.000 2.747 359 R HA 0.065 4.411 4.340 0.011 0.000 0.278 359 R C 1.007 177.354 176.300 0.079 0.000 1.153 359 R CA -0.719 55.419 56.100 0.064 0.000 1.206 359 R CB 0.361 30.681 30.300 0.034 0.000 1.161 359 R HN 0.400 nan 8.270 nan 0.000 0.589 360 L N 2.090 123.360 121.223 0.079 0.000 2.056 360 L HA -0.040 4.306 4.340 0.011 0.000 0.207 360 L C -0.851 176.167 176.870 0.246 0.000 1.078 360 L CA 1.768 56.703 54.840 0.157 0.000 0.749 360 L CB -1.299 40.885 42.059 0.209 0.000 0.901 360 L HN 0.481 nan 8.230 nan 0.000 0.433 361 P HA -0.165 nan 4.420 nan 0.000 0.225 361 P C 1.283 178.710 177.300 0.212 0.000 1.148 361 P CA 1.145 64.362 63.100 0.195 0.000 0.779 361 P CB 0.225 31.788 31.700 -0.228 0.000 0.780 362 Q N 0.093 119.976 119.800 0.138 0.000 1.946 362 Q HA -0.028 4.319 4.340 0.011 0.000 0.199 362 Q C 2.365 178.447 176.000 0.135 0.000 0.979 362 Q CA 1.400 57.279 55.803 0.128 0.000 0.834 362 Q CB -1.046 27.764 28.738 0.121 0.000 0.899 362 Q HN 0.137 nan 8.270 nan 0.000 0.431 363 L N -0.415 120.885 121.223 0.129 0.000 2.129 363 L HA -0.195 4.152 4.340 0.011 0.000 0.212 363 L C 2.194 179.111 176.870 0.078 0.000 1.087 363 L CA 0.693 55.594 54.840 0.101 0.000 0.757 363 L CB -0.648 41.458 42.059 0.078 0.000 0.896 363 L HN 0.104 nan 8.230 nan 0.000 0.434 364 V N 0.067 120.042 119.914 0.102 0.000 2.548 364 V HA -0.267 3.860 4.120 0.011 0.000 0.249 364 V C 2.223 178.361 176.094 0.072 0.000 1.055 364 V CA 2.007 64.325 62.300 0.031 0.000 1.065 364 V CB -0.438 31.381 31.823 -0.006 0.000 0.681 364 V HN 0.518 nan 8.190 nan 0.000 0.462 365 D N -0.123 120.353 120.400 0.126 0.000 2.097 365 D HA -0.199 4.447 4.640 0.011 0.000 0.197 365 D C 2.171 178.522 176.300 0.085 0.000 0.984 365 D CA 1.577 55.641 54.000 0.106 0.000 0.826 365 D CB -0.160 40.705 40.800 0.107 0.000 0.973 365 D HN 0.332 nan 8.370 nan 0.000 0.460 366 M N 0.006 119.656 119.600 0.083 0.000 2.149 366 M HA -0.117 4.369 4.480 0.011 0.000 0.261 366 M C 2.241 178.599 176.300 0.096 0.000 1.064 366 M CA 1.571 56.914 55.300 0.071 0.000 1.102 366 M CB -0.180 32.463 32.600 0.071 0.000 1.369 366 M HN 0.181 nan 8.290 nan 0.000 0.408 367 A N -0.060 122.822 122.820 0.104 0.000 1.970 367 A HA 0.115 4.441 4.320 0.011 0.000 0.216 367 A C 2.319 180.051 177.584 0.247 0.000 1.170 367 A CA 1.435 53.576 52.037 0.172 0.000 0.645 367 A CB -0.646 18.406 19.000 0.087 0.000 0.816 367 A HN 0.471 nan 8.150 nan 0.000 0.447 368 A N -0.425 122.484 122.820 0.147 0.000 1.898 368 A HA -0.166 4.161 4.320 0.011 0.000 0.216 368 A C 2.109 179.757 177.584 0.106 0.000 1.181 368 A CA 1.526 53.633 52.037 0.118 0.000 0.620 368 A CB -0.505 18.537 19.000 0.070 0.000 0.819 368 A HN 0.623 nan 8.150 nan 0.000 0.442 369 Q N -0.312 119.547 119.800 0.098 0.000 2.030 369 Q HA -0.146 4.201 4.340 0.011 0.000 0.204 369 Q C 2.056 178.113 176.000 0.094 0.000 0.986 369 Q CA 1.753 57.609 55.803 0.087 0.000 0.843 369 Q CB -0.408 28.370 28.738 0.067 0.000 0.904 369 Q HN 0.736 nan 8.270 nan 0.000 0.420 370 I N 0.694 121.340 120.570 0.127 0.000 2.264 370 I HA -0.293 3.884 4.170 0.011 0.000 0.248 370 I C 2.345 178.490 176.117 0.046 0.000 1.111 370 I CA 1.047 62.430 61.300 0.137 0.000 1.382 370 I CB -0.434 37.728 38.000 0.270 0.000 1.060 370 I HN 0.175 nan 8.210 nan 0.000 0.418 371 A N -0.297 122.557 122.820 0.056 0.000 2.014 371 A HA -0.163 4.164 4.320 0.011 0.000 0.218 371 A C 2.468 180.000 177.584 -0.087 0.000 1.163 371 A CA 1.730 53.698 52.037 -0.115 0.000 0.652 371 A CB -0.507 18.454 19.000 -0.066 0.000 0.808 371 A HN 0.412 nan 8.150 nan 0.000 0.449 372 S N -0.222 115.467 115.700 -0.020 0.000 2.345 372 S HA -0.007 4.470 4.470 0.011 0.000 0.220 372 S C 2.114 176.617 174.600 -0.162 0.000 1.031 372 S CA 1.807 60.003 58.200 -0.006 0.000 0.996 372 S CB -0.778 62.484 63.200 0.103 0.000 0.882 372 S HN 0.616 nan 8.310 nan 0.000 0.445 373 G N 1.719 110.431 108.800 -0.148 0.000 2.446 373 G HA2 -0.170 3.796 3.960 0.011 0.000 0.217 373 G HA3 -0.170 3.796 3.960 0.011 0.000 0.217 373 G C 1.473 176.209 174.900 -0.274 0.000 1.168 373 G CA 1.115 46.061 45.100 -0.256 0.000 0.771 373 G HN 0.462 nan 8.290 nan 0.000 0.551 374 M N 1.053 120.429 119.600 -0.373 0.000 2.476 374 M HA 0.161 4.647 4.480 0.011 0.000 0.262 374 M C 2.821 178.769 176.300 -0.587 0.000 1.079 374 M CA 0.807 55.677 55.300 -0.717 0.000 1.104 374 M CB -0.773 30.857 32.600 -1.617 0.000 1.409 374 M HN 0.332 nan 8.290 nan 0.000 0.467 375 A N -1.147 121.502 122.820 -0.284 0.000 2.016 375 A HA -0.160 4.166 4.320 0.011 0.000 0.217 375 A C 2.022 179.573 177.584 -0.055 0.000 1.162 375 A CA 0.822 52.830 52.037 -0.049 0.000 0.662 375 A CB -0.684 18.329 19.000 0.021 0.000 0.812 375 A HN 0.468 nan 8.150 nan 0.000 0.450 376 Y N 0.441 120.569 120.300 -0.287 0.000 2.176 376 Y HA -0.085 4.471 4.550 0.011 0.000 0.291 376 Y C 2.232 178.030 175.900 -0.171 0.000 1.122 376 Y CA 1.678 59.618 58.100 -0.268 0.000 1.128 376 Y CB -0.452 37.672 38.460 -0.561 0.000 1.005 376 Y HN 0.022 nan 8.280 nan 0.000 0.509 377 V N 1.193 120.968 119.914 -0.231 0.000 2.439 377 V HA -0.340 3.787 4.120 0.011 0.000 0.253 377 V C 2.349 178.360 176.094 -0.137 0.000 1.074 377 V CA 2.343 64.530 62.300 -0.189 0.000 1.076 377 V CB -0.734 31.048 31.823 -0.068 0.000 0.664 377 V HN 0.531 nan 8.190 nan 0.000 0.461 378 E N 0.888 121.019 120.200 -0.114 0.000 2.028 378 E HA -0.219 4.138 4.350 0.011 0.000 0.190 378 E C 2.422 179.001 176.600 -0.034 0.000 0.984 378 E CA 1.144 57.545 56.400 0.000 0.000 0.800 378 E CB -0.102 29.669 29.700 0.120 0.000 0.758 378 E HN 0.719 nan 8.360 nan 0.000 0.448 379 R N -0.213 120.239 120.500 -0.080 0.000 2.280 379 R HA -0.001 4.346 4.340 0.011 0.000 0.207 379 R C 1.380 177.595 176.300 -0.141 0.000 1.043 379 R CA 0.568 56.623 56.100 -0.074 0.000 1.006 379 R CB -0.078 30.199 30.300 -0.038 0.000 0.885 379 R HN 0.204 nan 8.270 nan 0.000 0.467 380 M N 1.347 120.794 119.600 -0.255 0.000 2.563 380 M HA 0.081 4.568 4.480 0.011 0.000 0.231 380 M C -0.335 175.896 176.300 -0.116 0.000 1.136 380 M CA 0.179 55.310 55.300 -0.283 0.000 1.026 380 M CB -1.167 31.116 32.600 -0.528 0.000 1.597 380 M HN 0.258 nan 8.290 nan 0.000 0.495 381 N N -0.993 117.682 118.700 -0.043 0.000 2.708 381 N HA -0.252 4.494 4.740 0.011 0.000 0.249 381 N C -0.508 175.075 175.510 0.122 0.000 1.097 381 N CA 0.432 53.500 53.050 0.030 0.000 0.710 381 N CB -1.286 37.211 38.487 0.015 0.000 1.032 381 N HN 0.308 nan 8.380 nan 0.000 0.551 382 Y N 0.107 120.366 120.300 -0.069 0.000 2.565 382 Y HA 0.752 5.308 4.550 0.011 0.000 0.325 382 Y C 0.087 176.000 175.900 0.022 0.000 1.221 382 Y CA -1.244 56.832 58.100 -0.039 0.000 1.316 382 Y CB 1.274 39.678 38.460 -0.094 0.000 1.404 382 Y HN -0.170 nan 8.280 nan 0.000 0.527 383 V N 2.517 122.184 119.914 -0.412 0.000 2.777 383 V HA 0.143 4.269 4.120 0.011 0.000 0.306 383 V C 0.542 176.434 176.094 -0.337 0.000 1.112 383 V CA -0.876 61.294 62.300 -0.216 0.000 0.917 383 V CB 1.443 33.227 31.823 -0.065 0.000 1.018 383 V HN 0.918 nan 8.190 nan 0.000 0.426 384 H N 3.432 122.416 119.070 -0.143 0.000 2.333 384 H HA 0.023 4.585 4.556 0.010 0.000 0.302 384 H C 1.847 177.141 175.328 -0.057 0.000 1.075 384 H CA 2.119 58.125 56.048 -0.071 0.000 1.348 384 H CB 0.423 30.206 29.762 0.034 0.000 1.393 384 H HN 0.732 nan 8.280 nan 0.000 0.509 385 R N -0.644 119.992 120.500 0.227 0.000 3.749 385 R HA -0.188 4.158 4.340 0.011 0.000 0.476 385 R C -0.720 175.713 176.300 0.223 0.000 0.814 385 R CA 1.385 57.590 56.100 0.176 0.000 1.494 385 R CB -1.169 29.072 30.300 -0.098 0.000 2.164 385 R HN 0.456 nan 8.270 nan 0.000 0.473 386 D N -0.484 120.146 120.400 0.384 0.000 3.453 386 D HA 0.143 4.789 4.640 0.011 0.000 0.312 386 D C -1.442 174.910 176.300 0.085 0.000 1.349 386 D CA -0.415 53.712 54.000 0.212 0.000 0.739 386 D CB 0.283 41.118 40.800 0.059 0.000 1.312 386 D HN 0.074 nan 8.370 nan 0.000 0.628 387 L N 2.429 123.620 121.223 -0.054 0.000 2.360 387 L HA 0.578 4.924 4.340 0.011 0.000 0.276 387 L C 0.059 176.883 176.870 -0.077 0.000 1.121 387 L CA 0.585 55.257 54.840 -0.280 0.000 0.845 387 L CB 0.137 42.115 42.059 -0.135 0.000 1.143 387 L HN 0.413 nan 8.230 nan 0.000 0.452 388 R N 3.663 124.066 120.500 -0.162 0.000 2.765 388 R HA 0.548 4.894 4.340 0.011 0.000 0.277 388 R C -0.295 175.950 176.300 -0.093 0.000 1.028 388 R CA -0.266 55.717 56.100 -0.195 0.000 0.860 388 R CB 0.383 30.092 30.300 -0.986 0.000 1.270 388 R HN 0.432 nan 8.270 nan 0.000 0.484 389 A N 0.842 123.683 122.820 0.035 0.000 2.234 389 A HA -0.011 4.315 4.320 0.011 0.000 0.216 389 A C 1.796 179.368 177.584 -0.019 0.000 1.167 389 A CA 1.824 53.888 52.037 0.045 0.000 0.698 389 A CB -0.617 18.455 19.000 0.121 0.000 0.779 389 A HN 0.805 nan 8.150 nan 0.000 0.475 390 A N -0.110 122.643 122.820 -0.112 0.000 1.984 390 A HA 0.031 4.357 4.320 0.011 0.000 0.214 390 A C 1.190 178.706 177.584 -0.113 0.000 1.173 390 A CA 0.872 52.836 52.037 -0.121 0.000 0.673 390 A CB -0.156 18.724 19.000 -0.198 0.000 0.830 390 A HN 0.451 nan 8.150 nan 0.000 0.453 391 N N 0.390 119.015 118.700 -0.125 0.000 2.378 391 N HA 0.257 5.003 4.740 0.011 0.000 0.243 391 N C -0.786 174.694 175.510 -0.050 0.000 1.137 391 N CA 0.276 53.276 53.050 -0.085 0.000 0.862 391 N CB 0.482 38.942 38.487 -0.044 0.000 1.116 391 N HN 0.268 nan 8.380 nan 0.000 0.499 392 I N 0.993 121.535 120.570 -0.046 0.000 2.533 392 I HA 0.319 4.495 4.170 0.011 0.000 0.290 392 I C -0.801 175.288 176.117 -0.046 0.000 1.056 392 I CA -0.705 60.580 61.300 -0.025 0.000 1.057 392 I CB 1.958 39.957 38.000 -0.000 0.000 1.240 392 I HN -0.211 nan 8.210 nan 0.000 0.423 393 L N 6.588 127.776 121.223 -0.059 0.000 2.325 393 L HA 0.610 4.956 4.340 0.011 0.000 0.278 393 L C 0.057 176.848 176.870 -0.131 0.000 1.023 393 L CA -0.815 53.967 54.840 -0.096 0.000 0.811 393 L CB 1.855 43.852 42.059 -0.104 0.000 1.249 393 L HN 0.187 nan 8.230 nan 0.000 0.431 394 V N 1.281 121.078 119.914 -0.196 0.000 2.667 394 V HA 0.912 5.038 4.120 0.011 0.000 0.308 394 V C 0.517 176.466 176.094 -0.241 0.000 1.048 394 V CA -0.501 61.625 62.300 -0.289 0.000 0.928 394 V CB 1.353 32.811 31.823 -0.610 0.000 1.004 394 V HN 0.880 nan 8.190 nan 0.000 0.444 395 G N 0.869 109.548 108.800 -0.201 0.000 3.008 395 G HA2 0.433 4.400 3.960 0.011 0.000 0.181 395 G HA3 0.433 4.400 3.960 0.011 0.000 0.181 395 G C 0.317 175.157 174.900 -0.100 0.000 1.309 395 G CA -0.090 44.933 45.100 -0.129 0.000 1.009 395 G HN 0.532 nan 8.290 nan 0.000 0.584 396 E N 0.686 120.859 120.200 -0.044 0.000 1.996 396 E HA -0.086 4.271 4.350 0.011 0.000 0.197 396 E C 0.877 177.474 176.600 -0.006 0.000 1.002 396 E CA 0.870 57.264 56.400 -0.010 0.000 0.840 396 E CB -0.402 29.304 29.700 0.009 0.000 0.786 396 E HN 0.308 nan 8.360 nan 0.000 0.469 397 N N 1.303 119.998 118.700 -0.008 0.000 3.254 397 N HA 0.090 4.836 4.740 0.011 0.000 0.308 397 N C -0.169 175.334 175.510 -0.011 0.000 1.281 397 N CA 0.071 53.123 53.050 0.003 0.000 1.212 397 N CB -0.411 38.078 38.487 0.003 0.000 1.478 397 N HN 0.207 nan 8.380 nan 0.000 0.548 398 L N -1.516 119.686 121.223 -0.036 0.000 3.839 398 L HA -0.240 4.107 4.340 0.011 0.000 0.416 398 L C -0.436 176.380 176.870 -0.090 0.000 1.195 398 L CA 0.201 54.994 54.840 -0.079 0.000 0.946 398 L CB -1.641 40.424 42.059 0.009 0.000 1.891 398 L HN 0.085 nan 8.230 nan 0.000 0.963 399 V N 0.075 119.933 119.914 -0.094 0.000 2.508 399 V HA 0.127 4.253 4.120 0.011 0.000 0.281 399 V C 0.704 176.738 176.094 -0.100 0.000 1.041 399 V CA 0.046 62.304 62.300 -0.069 0.000 1.016 399 V CB 1.414 33.207 31.823 -0.051 0.000 0.984 399 V HN 0.407 nan 8.190 nan 0.000 0.478 400 C N 6.167 125.432 119.300 -0.058 0.000 2.417 400 C HA 0.635 5.101 4.460 0.011 0.000 0.324 400 C C 0.025 175.015 174.990 0.001 0.000 1.240 400 C CA -1.220 57.767 59.018 -0.052 0.000 1.632 400 C CB 0.991 28.712 27.740 -0.030 0.000 2.241 400 C HN 0.851 nan 8.230 nan 0.000 0.499 401 K N 1.922 122.325 120.400 0.005 0.000 2.422 401 K HA 0.608 4.934 4.320 0.011 0.000 0.251 401 K C -1.245 175.404 176.600 0.081 0.000 0.933 401 K CA -0.596 55.726 56.287 0.059 0.000 0.798 401 K CB 2.155 34.687 32.500 0.054 0.000 1.238 401 K HN 0.430 nan 8.250 nan 0.000 0.428 402 V N 2.154 122.165 119.914 0.161 0.000 2.508 402 V HA 0.384 4.511 4.120 0.011 0.000 0.281 402 V C 0.175 176.389 176.094 0.201 0.000 1.041 402 V CA -0.378 62.046 62.300 0.208 0.000 1.016 402 V CB 0.736 32.743 31.823 0.307 0.000 0.984 402 V HN 0.891 nan 8.190 nan 0.000 0.478 403 A N 2.976 125.781 122.820 -0.025 0.000 2.350 403 A HA 0.701 5.027 4.320 0.011 0.000 0.318 403 A C 0.561 177.829 177.584 -0.525 0.000 1.132 403 A CA -0.163 51.629 52.037 -0.407 0.000 0.811 403 A CB 1.053 19.918 19.000 -0.224 0.000 1.313 403 A HN 0.865 nan 8.150 nan 0.000 0.454 404 D N -1.482 118.402 120.400 -0.860 0.000 2.946 404 D HA -0.163 4.483 4.640 0.011 0.000 0.202 404 D C -0.110 175.756 176.300 -0.724 0.000 1.068 404 D CA 1.433 55.070 54.000 -0.604 0.000 1.011 404 D CB -1.487 39.136 40.800 -0.295 0.000 1.105 404 D HN 0.572 nan 8.370 nan 0.000 0.425 405 F N -0.117 119.567 119.950 -0.444 0.000 2.637 405 F HA 0.306 4.839 4.527 0.011 0.000 0.372 405 F C 1.843 177.472 175.800 -0.285 0.000 1.107 405 F CA 0.667 58.281 58.000 -0.644 0.000 1.325 405 F CB -0.320 38.613 39.000 -0.111 0.000 1.016 405 F HN 0.165 nan 8.300 nan 0.000 0.593 406 G N 2.123 110.793 108.800 -0.217 0.000 3.355 406 G HA2 -0.196 3.770 3.960 0.011 0.000 0.247 406 G HA3 -0.196 3.770 3.960 0.011 0.000 0.247 406 G C 0.120 174.950 174.900 -0.116 0.000 1.818 406 G CA -0.237 44.792 45.100 -0.119 0.000 1.309 406 G HN 1.054 nan 8.290 nan 0.000 0.546 425 P HA 0.304 nan 4.420 nan 0.000 0.226 425 P C 1.086 178.562 177.300 0.295 0.000 1.783 425 P CA 0.710 63.939 63.100 0.215 0.000 0.980 425 P CB -0.021 31.753 31.700 0.122 0.000 1.967 426 I N 1.111 121.793 120.570 0.188 0.000 2.151 426 I HA -0.290 3.887 4.170 0.011 0.000 0.243 426 I C 1.791 177.967 176.117 0.099 0.000 1.080 426 I CA 1.571 62.931 61.300 0.098 0.000 1.339 426 I CB -0.146 37.861 38.000 0.011 0.000 1.039 426 I HN -0.050 nan 8.210 nan 0.000 0.409 427 K N -0.018 120.456 120.400 0.123 0.000 2.286 427 K HA -0.199 4.127 4.320 0.011 0.000 0.203 427 K C 1.650 178.276 176.600 0.043 0.000 1.045 427 K CA 1.721 57.994 56.287 -0.023 0.000 0.935 427 K CB -0.230 32.195 32.500 -0.124 0.000 0.737 427 K HN 0.638 nan 8.250 nan 0.000 0.460 428 W N 0.932 122.350 121.300 0.196 0.000 3.058 428 W HA 0.072 4.739 4.660 0.010 0.000 0.306 428 W C 0.124 176.804 176.519 0.268 0.000 1.188 428 W CA -0.052 57.462 57.345 0.281 0.000 1.651 428 W CB 0.432 30.021 29.460 0.215 0.000 1.051 428 W HN -0.190 nan 8.180 nan 0.000 0.592 429 T N 1.822 116.550 114.554 0.290 0.000 2.794 429 T HA 0.443 4.799 4.350 0.011 0.000 0.296 429 T C 0.407 174.852 174.700 -0.425 0.000 0.949 429 T CA -0.292 61.828 62.100 0.034 0.000 1.101 429 T CB 1.826 70.718 68.868 0.040 0.000 0.905 429 T HN -0.002 nan 8.240 nan 0.000 0.516 430 A N 6.166 128.566 122.820 -0.700 0.000 2.498 430 A HA 0.353 4.680 4.320 0.011 0.000 0.239 430 A C -0.637 176.426 177.584 -0.869 0.000 1.068 430 A CA -1.253 49.959 52.037 -1.375 0.000 0.766 430 A CB -0.080 18.516 19.000 -0.674 0.000 1.003 430 A HN 0.550 nan 8.150 nan 0.000 0.497 431 P HA -0.308 nan 4.420 nan 0.000 0.216 431 P C 1.306 178.440 177.300 -0.277 0.000 1.167 431 P CA 2.002 64.829 63.100 -0.455 0.000 0.914 431 P CB -0.071 31.424 31.700 -0.340 0.000 0.793 432 E N 0.754 120.830 120.200 -0.207 0.000 2.171 432 E HA -0.208 4.148 4.350 0.011 0.000 0.197 432 E C 1.916 178.436 176.600 -0.133 0.000 0.997 432 E CA 1.995 58.379 56.400 -0.026 0.000 0.810 432 E CB -1.241 28.424 29.700 -0.057 0.000 0.738 432 E HN 0.231 nan 8.360 nan 0.000 0.467 433 A N 1.458 124.040 122.820 -0.396 0.000 1.968 433 A HA 0.212 4.538 4.320 0.011 0.000 0.217 433 A C 2.423 179.678 177.584 -0.548 0.000 1.169 433 A CA 1.753 53.323 52.037 -0.777 0.000 0.638 433 A CB -0.432 17.771 19.000 -1.328 0.000 0.812 433 A HN 0.429 nan 8.150 nan 0.000 0.446 434 A N -0.714 121.906 122.820 -0.333 0.000 2.021 434 A HA 0.313 4.640 4.320 0.011 0.000 0.216 434 A C 1.687 179.164 177.584 -0.179 0.000 1.163 434 A CA 0.880 52.813 52.037 -0.173 0.000 0.676 434 A CB -0.265 18.640 19.000 -0.159 0.000 0.818 434 A HN 0.438 nan 8.150 nan 0.000 0.453 435 L N -2.875 118.197 121.223 -0.253 0.000 2.728 435 L HA 0.293 4.639 4.340 0.011 0.000 0.238 435 L C 0.391 176.741 176.870 -0.866 0.000 1.143 435 L CA 0.258 54.804 54.840 -0.489 0.000 0.937 435 L CB 0.159 41.905 42.059 -0.522 0.000 1.225 435 L HN 0.402 nan 8.230 nan 0.000 0.507 436 Y N -1.262 118.991 120.300 -0.080 0.000 2.922 436 Y HA 0.271 4.827 4.550 0.011 0.000 0.294 436 Y C 1.632 177.521 175.900 -0.018 0.000 0.979 436 Y CA -0.121 57.951 58.100 -0.047 0.000 1.228 436 Y CB 0.335 38.759 38.460 -0.061 0.000 1.425 436 Y HN 0.021 nan 8.280 nan 0.000 0.588 437 G N 1.421 110.266 108.800 0.075 0.000 2.186 437 G HA2 -0.407 3.560 3.960 0.011 0.000 0.266 437 G HA3 -0.407 3.560 3.960 0.011 0.000 0.266 437 G C 0.517 175.530 174.900 0.187 0.000 0.982 437 G CA 0.434 45.658 45.100 0.206 0.000 0.670 437 G HN 0.288 nan 8.290 nan 0.000 0.533 438 R N -0.132 120.371 120.500 0.005 0.000 2.459 438 R HA 0.427 4.774 4.340 0.011 0.000 0.301 438 R C -0.584 175.627 176.300 -0.148 0.000 1.286 438 R CA -0.073 56.026 56.100 -0.002 0.000 1.046 438 R CB -0.476 29.813 30.300 -0.019 0.000 1.071 438 R HN 0.146 nan 8.270 nan 0.000 0.512 439 F N 2.635 122.611 119.950 0.044 0.000 2.308 439 F HA 0.241 4.775 4.527 0.010 0.000 0.370 439 F C 0.827 176.656 175.800 0.048 0.000 1.100 439 F CA -0.244 57.784 58.000 0.046 0.000 1.108 439 F CB 1.208 40.231 39.000 0.038 0.000 1.293 439 F HN 0.396 nan 8.300 nan 0.000 0.478 440 T N -0.819 113.830 114.554 0.158 0.000 2.762 440 T HA 0.366 4.722 4.350 0.011 0.000 0.272 440 T C 0.808 175.606 174.700 0.163 0.000 0.982 440 T CA -0.619 61.563 62.100 0.136 0.000 1.013 440 T CB 1.133 70.052 68.868 0.086 0.000 1.309 440 T HN 0.294 nan 8.240 nan 0.000 0.572 441 I N 0.499 121.159 120.570 0.151 0.000 2.614 441 I HA 0.044 4.221 4.170 0.011 0.000 0.258 441 I C 1.904 178.140 176.117 0.199 0.000 1.189 441 I CA 1.267 62.695 61.300 0.214 0.000 1.462 441 I CB -0.375 37.739 38.000 0.191 0.000 1.092 441 I HN 0.430 nan 8.210 nan 0.000 0.442 442 K N 0.228 120.701 120.400 0.122 0.000 2.167 442 K HA 0.062 4.389 4.320 0.011 0.000 0.203 442 K C 2.259 178.952 176.600 0.155 0.000 1.052 442 K CA 1.394 57.733 56.287 0.087 0.000 0.956 442 K CB -0.646 31.889 32.500 0.058 0.000 0.735 442 K HN 0.477 nan 8.250 nan 0.000 0.451 443 S N 1.039 116.833 115.700 0.156 0.000 2.406 443 S HA -0.084 4.392 4.470 0.011 0.000 0.228 443 S C 1.490 176.277 174.600 0.311 0.000 1.020 443 S CA 0.904 59.206 58.200 0.170 0.000 0.965 443 S CB -0.141 63.068 63.200 0.016 0.000 0.798 443 S HN 0.118 nan 8.310 nan 0.000 0.488 444 D N 1.596 122.190 120.400 0.323 0.000 2.144 444 D HA 0.000 4.647 4.640 0.011 0.000 0.200 444 D C 2.007 178.604 176.300 0.495 0.000 0.978 444 D CA 0.619 54.881 54.000 0.438 0.000 0.833 444 D CB -0.362 40.730 40.800 0.487 0.000 0.961 444 D HN 0.268 nan 8.370 nan 0.000 0.470 445 V N 0.724 120.770 119.914 0.220 0.000 2.307 445 V HA -0.189 3.938 4.120 0.011 0.000 0.245 445 V C 2.173 178.394 176.094 0.211 0.000 1.045 445 V CA 1.260 63.495 62.300 -0.109 0.000 1.024 445 V CB -0.463 31.156 31.823 -0.339 0.000 0.651 445 V HN 0.401 nan 8.190 nan 0.000 0.449 446 W N 1.455 122.836 121.300 0.135 0.000 2.315 446 W HA -0.271 4.395 4.660 0.011 0.000 0.323 446 W C 2.583 179.313 176.519 0.352 0.000 1.233 446 W CA 2.536 60.032 57.345 0.251 0.000 1.267 446 W CB -0.862 28.731 29.460 0.221 0.000 1.160 446 W HN 0.359 nan 8.180 nan 0.000 0.474 447 S N 0.830 116.975 115.700 0.742 0.000 2.374 447 S HA -0.291 4.186 4.470 0.011 0.000 0.227 447 S C 1.586 176.517 174.600 0.551 0.000 1.037 447 S CA 1.838 60.446 58.200 0.680 0.000 1.024 447 S CB -1.256 62.288 63.200 0.572 0.000 0.861 447 S HN 0.356 nan 8.310 nan 0.000 0.456 448 F N 2.603 122.751 119.950 0.329 0.000 2.202 448 F HA -0.017 4.516 4.527 0.011 0.000 0.301 448 F C 2.229 178.089 175.800 0.102 0.000 1.082 448 F CA 1.131 59.276 58.000 0.242 0.000 1.313 448 F CB -0.852 38.318 39.000 0.282 0.000 1.024 448 F HN 0.219 nan 8.300 nan 0.000 0.495 449 G N 0.600 109.390 108.800 -0.016 0.000 2.422 449 G HA2 -0.170 3.796 3.960 0.011 0.000 0.218 449 G HA3 -0.170 3.796 3.960 0.011 0.000 0.218 449 G C 1.593 176.465 174.900 -0.046 0.000 1.140 449 G CA 0.897 45.776 45.100 -0.369 0.000 0.775 449 G HN 0.343 nan 8.290 nan 0.000 0.545 450 I N 0.552 121.281 120.570 0.265 0.000 2.353 450 I HA 0.009 4.185 4.170 0.011 0.000 0.248 450 I C 2.581 178.752 176.117 0.090 0.000 1.119 450 I CA 0.549 61.961 61.300 0.187 0.000 1.417 450 I CB -1.043 36.951 38.000 -0.011 0.000 1.078 450 I HN 0.161 nan 8.210 nan 0.000 0.421 451 L N 0.371 121.680 121.223 0.144 0.000 2.191 451 L HA -0.155 4.191 4.340 0.011 0.000 0.212 451 L C 2.453 179.276 176.870 -0.078 0.000 1.103 451 L CA 0.984 55.898 54.840 0.124 0.000 0.769 451 L CB -0.055 42.051 42.059 0.079 0.000 0.908 451 L HN 0.157 nan 8.230 nan 0.000 0.438 452 L N -0.752 120.322 121.223 -0.249 0.000 2.201 452 L HA -0.169 4.177 4.340 0.011 0.000 0.212 452 L C 2.647 179.448 176.870 -0.115 0.000 1.105 452 L CA 1.630 56.307 54.840 -0.272 0.000 0.775 452 L CB -0.857 40.961 42.059 -0.401 0.000 0.913 452 L HN 0.502 nan 8.230 nan 0.000 0.440 453 T N -3.227 111.301 114.554 -0.043 0.000 2.851 453 T HA -0.134 4.223 4.350 0.011 0.000 0.262 453 T C 1.541 176.241 174.700 0.001 0.000 1.043 453 T CA 0.902 62.996 62.100 -0.009 0.000 1.140 453 T CB -0.189 68.680 68.868 0.001 0.000 0.872 453 T HN 0.387 nan 8.240 nan 0.000 0.446 454 E N 1.327 121.550 120.200 0.039 0.000 2.077 454 E HA 0.002 4.358 4.350 0.011 0.000 0.193 454 E C 2.315 178.948 176.600 0.055 0.000 0.989 454 E CA 0.984 57.433 56.400 0.081 0.000 0.800 454 E CB -0.440 29.368 29.700 0.180 0.000 0.746 454 E HN 0.389 nan 8.360 nan 0.000 0.452 455 L N 1.075 122.318 121.223 0.034 0.000 2.042 455 L HA -0.172 4.174 4.340 0.011 0.000 0.210 455 L C 2.515 179.396 176.870 0.017 0.000 1.076 455 L CA 1.756 56.611 54.840 0.026 0.000 0.749 455 L CB -0.480 41.570 42.059 -0.016 0.000 0.893 455 L HN 0.322 nan 8.230 nan 0.000 0.432 456 T N -5.501 109.050 114.554 -0.004 0.000 3.107 456 T HA 0.004 4.361 4.350 0.011 0.000 0.249 456 T C 0.972 175.673 174.700 0.002 0.000 1.096 456 T CA 0.607 62.706 62.100 -0.002 0.000 1.012 456 T CB -0.348 68.509 68.868 -0.019 0.000 0.977 456 T HN 0.368 nan 8.240 nan 0.000 0.527 457 T N -1.138 113.420 114.554 0.006 0.000 3.483 457 T HA 0.441 4.798 4.350 0.011 0.000 0.258 457 T C 0.271 174.977 174.700 0.009 0.000 1.013 457 T CA -0.786 61.316 62.100 0.003 0.000 1.078 457 T CB 0.007 68.873 68.868 -0.003 0.000 1.111 457 T HN 0.154 nan 8.240 nan 0.000 0.538 458 K N 0.908 121.312 120.400 0.007 0.000 2.938 458 K HA -0.248 4.078 4.320 0.011 0.000 0.250 458 K C 1.305 177.910 176.600 0.008 0.000 0.939 458 K CA 1.341 57.626 56.287 -0.003 0.000 0.694 458 K CB -1.547 30.937 32.500 -0.027 0.000 1.267 458 K HN 1.284 nan 8.250 nan 0.000 0.483 459 G N -1.034 107.788 108.800 0.037 0.000 2.179 459 G HA2 -0.347 3.619 3.960 0.011 0.000 0.220 459 G HA3 -0.347 3.619 3.960 0.011 0.000 0.220 459 G C 0.061 175.002 174.900 0.070 0.000 0.990 459 G CA 0.137 45.273 45.100 0.061 0.000 0.646 459 G HN 0.500 nan 8.290 nan 0.000 0.517 460 R N 0.756 121.284 120.500 0.046 0.000 2.698 460 R HA 0.327 4.673 4.340 0.011 0.000 0.266 460 R C 0.727 177.065 176.300 0.064 0.000 1.026 460 R CA 0.345 56.470 56.100 0.042 0.000 1.102 460 R CB 0.308 30.617 30.300 0.015 0.000 0.978 460 R HN 0.236 nan 8.270 nan 0.000 0.436 461 V N 5.874 125.831 119.914 0.070 0.000 2.637 461 V HA 0.155 4.281 4.120 0.011 0.000 0.296 461 V C -1.912 174.179 176.094 -0.005 0.000 1.046 461 V CA -1.559 60.794 62.300 0.088 0.000 1.066 461 V CB 0.704 32.593 31.823 0.110 0.000 0.968 461 V HN 0.820 nan 8.190 nan 0.000 0.483 462 P HA 0.094 nan 4.420 nan 0.000 0.266 462 P C -0.756 176.561 177.300 0.028 0.000 1.195 462 P CA 0.213 63.182 63.100 -0.219 0.000 0.768 462 P CB -0.129 31.286 31.700 -0.476 0.000 0.838 463 Y N 0.725 120.951 120.300 -0.124 0.000 3.018 463 Y HA -0.144 4.413 4.550 0.011 0.000 0.181 463 Y C -1.592 174.282 175.900 -0.043 0.000 1.542 463 Y CA -0.426 57.639 58.100 -0.058 0.000 0.975 463 Y CB -2.258 36.161 38.460 -0.067 0.000 1.379 463 Y HN 0.400 nan 8.280 nan 0.000 0.423 464 P HA 0.273 nan 4.420 nan 0.000 0.263 464 P C 1.086 178.410 177.300 0.039 0.000 1.601 464 P CA 1.539 64.665 63.100 0.043 0.000 1.161 464 P CB 0.615 32.325 31.700 0.017 0.000 1.730 465 G N 2.282 111.106 108.800 0.041 0.000 3.468 465 G HA2 -0.083 3.883 3.960 0.011 0.000 0.219 465 G HA3 -0.083 3.883 3.960 0.011 0.000 0.219 465 G C 0.037 174.938 174.900 0.000 0.000 0.968 465 G CA -0.361 44.748 45.100 0.016 0.000 0.851 465 G HN 0.329 nan 8.290 nan 0.000 0.524 466 M N 1.361 120.968 119.600 0.013 0.000 2.494 466 M HA 0.682 5.168 4.480 0.011 0.000 0.300 466 M C 0.452 176.732 176.300 -0.032 0.000 1.189 466 M CA -0.993 54.286 55.300 -0.034 0.000 0.982 466 M CB 1.938 34.498 32.600 -0.067 0.000 1.534 466 M HN 0.315 nan 8.290 nan 0.000 0.488 467 V N -1.599 118.280 119.914 -0.058 0.000 2.815 467 V HA 0.400 4.526 4.120 0.011 0.000 0.314 467 V C 0.664 176.717 176.094 -0.070 0.000 1.064 467 V CA -0.806 61.468 62.300 -0.043 0.000 0.952 467 V CB 1.392 33.196 31.823 -0.033 0.000 1.020 467 V HN 0.958 nan 8.190 nan 0.000 0.439 468 N N 0.980 119.653 118.700 -0.045 0.000 2.150 468 N HA -0.307 4.439 4.740 0.011 0.000 0.196 468 N C 1.809 177.268 175.510 -0.085 0.000 0.982 468 N CA 2.488 55.505 53.050 -0.054 0.000 0.896 468 N CB -0.233 38.247 38.487 -0.012 0.000 1.077 468 N HN 0.669 nan 8.380 nan 0.000 0.621 469 R N 1.542 122.003 120.500 -0.065 0.000 2.105 469 R HA -0.084 4.263 4.340 0.011 0.000 0.239 469 R C 1.902 178.144 176.300 -0.096 0.000 1.135 469 R CA 1.298 57.355 56.100 -0.071 0.000 0.967 469 R CB -0.769 29.499 30.300 -0.053 0.000 0.861 469 R HN 0.408 nan 8.270 nan 0.000 0.442 470 E N -0.715 119.422 120.200 -0.104 0.000 2.021 470 E HA -0.175 4.182 4.350 0.011 0.000 0.200 470 E C 1.955 178.452 176.600 -0.172 0.000 1.015 470 E CA 2.201 58.527 56.400 -0.124 0.000 0.824 470 E CB -0.136 29.492 29.700 -0.121 0.000 0.762 470 E HN 0.039 nan 8.360 nan 0.000 0.454 471 V N 1.299 121.065 119.914 -0.247 0.000 2.226 471 V HA -0.364 3.762 4.120 0.011 0.000 0.254 471 V C 2.403 178.339 176.094 -0.264 0.000 1.065 471 V CA 2.263 64.325 62.300 -0.396 0.000 1.039 471 V CB -0.823 30.615 31.823 -0.640 0.000 0.653 471 V HN 0.361 nan 8.190 nan 0.000 0.450 472 L N -0.149 120.951 121.223 -0.206 0.000 2.064 472 L HA -0.300 4.046 4.340 0.011 0.000 0.216 472 L C 2.402 179.208 176.870 -0.107 0.000 1.077 472 L CA 2.275 57.025 54.840 -0.151 0.000 0.766 472 L CB -0.526 41.456 42.059 -0.127 0.000 0.890 472 L HN 0.449 nan 8.230 nan 0.000 0.435 473 D N -1.390 118.951 120.400 -0.099 0.000 2.149 473 D HA -0.173 4.473 4.640 0.011 0.000 0.201 473 D C 2.204 178.477 176.300 -0.045 0.000 0.972 473 D CA 0.762 54.721 54.000 -0.068 0.000 0.835 473 D CB -0.022 40.736 40.800 -0.070 0.000 0.966 473 D HN 0.284 nan 8.370 nan 0.000 0.476 474 Q N 0.611 120.372 119.800 -0.066 0.000 2.050 474 Q HA -0.075 4.271 4.340 0.011 0.000 0.202 474 Q C 2.274 178.346 176.000 0.121 0.000 0.980 474 Q CA 0.661 56.446 55.803 -0.030 0.000 0.840 474 Q CB -0.504 28.144 28.738 -0.151 0.000 0.898 474 Q HN 0.102 nan 8.270 nan 0.000 0.424 475 V N 0.892 120.873 119.914 0.112 0.000 2.407 475 V HA -0.195 3.931 4.120 0.011 0.000 0.248 475 V C 2.290 178.453 176.094 0.115 0.000 1.055 475 V CA 1.818 64.219 62.300 0.168 0.000 1.049 475 V CB -0.494 31.409 31.823 0.134 0.000 0.662 475 V HN 0.424 nan 8.190 nan 0.000 0.455 476 E N 0.740 120.967 120.200 0.045 0.000 2.077 476 E HA -0.212 4.144 4.350 0.011 0.000 0.193 476 E C 2.275 178.907 176.600 0.053 0.000 0.989 476 E CA 1.219 57.637 56.400 0.030 0.000 0.800 476 E CB -0.090 29.606 29.700 -0.006 0.000 0.746 476 E HN 0.516 nan 8.360 nan 0.000 0.452 477 R N -1.099 119.435 120.500 0.058 0.000 2.339 477 R HA -0.019 4.327 4.340 0.011 0.000 0.199 477 R C 1.215 177.570 176.300 0.091 0.000 1.018 477 R CA 0.573 56.710 56.100 0.062 0.000 1.036 477 R CB 0.082 30.411 30.300 0.049 0.000 0.899 477 R HN 0.337 nan 8.270 nan 0.000 0.473 478 G N -0.209 108.662 108.800 0.117 0.000 2.163 478 G HA2 -0.318 3.648 3.960 0.011 0.000 0.213 478 G HA3 -0.318 3.648 3.960 0.011 0.000 0.213 478 G C -0.159 174.824 174.900 0.140 0.000 0.991 478 G CA -0.236 44.936 45.100 0.121 0.000 0.653 478 G HN 0.393 nan 8.290 nan 0.000 0.518 479 Y N 2.316 122.649 120.300 0.054 0.000 2.480 479 Y HA 0.622 5.179 4.550 0.011 0.000 0.338 479 Y C 0.564 176.487 175.900 0.039 0.000 1.220 479 Y CA -0.151 57.978 58.100 0.048 0.000 1.430 479 Y CB 0.557 39.047 38.460 0.049 0.000 1.311 479 Y HN 0.216 nan 8.280 nan 0.000 0.575 480 R N 5.706 125.628 120.500 -0.963 0.000 2.626 480 R HA 0.286 4.633 4.340 0.011 0.000 0.274 480 R C -0.899 174.779 176.300 -1.035 0.000 1.031 480 R CA -1.016 54.608 56.100 -0.793 0.000 0.898 480 R CB 1.764 31.884 30.300 -0.299 0.000 1.222 480 R HN 0.871 nan 8.270 nan 0.000 0.455 481 M N 3.607 122.678 119.600 -0.881 0.000 2.252 481 M HA 0.086 4.572 4.480 0.011 0.000 0.321 481 M C -1.608 174.602 176.300 -0.151 0.000 1.070 481 M CA -0.418 54.561 55.300 -0.535 0.000 1.143 481 M CB 0.134 32.398 32.600 -0.559 0.000 1.498 481 M HN 0.249 nan 8.290 nan 0.000 0.445 482 P HA 0.153 nan 4.420 nan 0.000 0.284 482 P C -1.066 175.973 177.300 -0.435 0.000 1.292 482 P CA -0.797 62.169 63.100 -0.224 0.000 0.800 482 P CB 0.618 32.228 31.700 -0.151 0.000 1.188 483 C N 1.820 120.649 119.300 -0.785 0.000 2.624 483 C HA 0.294 4.761 4.460 0.011 0.000 0.397 483 C C -1.947 172.899 174.990 -0.240 0.000 1.331 483 C CA -1.221 57.414 59.018 -0.637 0.000 1.716 483 C CB -1.706 25.712 27.740 -0.536 0.000 2.452 483 C HN 0.389 nan 8.230 nan 0.000 0.586 484 P HA 0.166 nan 4.420 nan 0.000 0.269 484 P C -2.530 174.737 177.300 -0.055 0.000 1.211 484 P CA -0.543 62.514 63.100 -0.073 0.000 0.781 484 P CB -0.223 31.453 31.700 -0.041 0.000 0.877 485 P HA -0.035 nan 4.420 nan 0.000 0.263 485 P C 0.244 177.539 177.300 -0.008 0.000 1.195 485 P CA 0.759 63.845 63.100 -0.023 0.000 0.762 485 P CB 0.013 31.703 31.700 -0.017 0.000 0.799 486 E N -1.401 118.798 120.200 -0.001 0.000 3.426 486 E HA -0.261 4.095 4.350 0.011 0.000 0.291 486 E C 0.126 176.745 176.600 0.032 0.000 0.898 486 E CA 0.717 57.128 56.400 0.018 0.000 0.970 486 E CB -1.603 28.109 29.700 0.021 0.000 1.489 486 E HN 0.606 nan 8.360 nan 0.000 0.461 487 C N 1.792 121.103 119.300 0.019 0.000 2.394 487 C HA 0.423 4.890 4.460 0.011 0.000 0.362 487 C C -1.943 173.079 174.990 0.054 0.000 1.268 487 C CA -1.688 57.349 59.018 0.031 0.000 1.828 487 C CB -0.060 27.682 27.740 0.003 0.000 2.442 487 C HN -0.015 nan 8.230 nan 0.000 0.549 488 P HA 0.001 nan 4.420 nan 0.000 0.266 488 P C 0.451 177.823 177.300 0.120 0.000 1.180 488 P CA 0.737 63.923 63.100 0.144 0.000 0.765 488 P CB 0.445 32.311 31.700 0.276 0.000 0.806 489 E N 1.671 121.936 120.200 0.107 0.000 2.347 489 E HA -0.131 4.225 4.350 0.011 0.000 0.196 489 E C 1.585 178.263 176.600 0.131 0.000 1.008 489 E CA 1.413 57.875 56.400 0.103 0.000 0.852 489 E CB -0.374 29.369 29.700 0.072 0.000 0.783 489 E HN 0.433 nan 8.360 nan 0.000 0.505 490 S N -0.696 115.104 115.700 0.167 0.000 2.436 490 S HA -0.008 4.469 4.470 0.011 0.000 0.228 490 S C 1.941 176.666 174.600 0.209 0.000 1.014 490 S CA 0.290 58.615 58.200 0.208 0.000 0.950 490 S CB -0.235 63.139 63.200 0.290 0.000 0.784 490 S HN 0.313 nan 8.310 nan 0.000 0.504 491 L N 0.688 122.013 121.223 0.171 0.000 2.156 491 L HA -0.019 4.328 4.340 0.011 0.000 0.208 491 L C 2.939 179.763 176.870 -0.077 0.000 1.095 491 L CA 1.490 56.334 54.840 0.005 0.000 0.770 491 L CB -0.578 41.429 42.059 -0.086 0.000 0.914 491 L HN 0.568 nan 8.230 nan 0.000 0.439 492 H N -0.044 118.955 119.070 -0.118 0.000 2.395 492 H HA -0.159 4.403 4.556 0.011 0.000 0.299 492 H C 1.418 176.602 175.328 -0.240 0.000 1.070 492 H CA 1.283 57.221 56.048 -0.184 0.000 1.356 492 H CB 0.401 30.103 29.762 -0.099 0.000 1.401 492 H HN 0.326 nan 8.280 nan 0.000 0.524 493 D N 0.911 121.177 120.400 -0.224 0.000 2.144 493 D HA -0.142 4.504 4.640 0.011 0.000 0.199 493 D C 2.322 178.383 176.300 -0.397 0.000 0.984 493 D CA 0.503 54.328 54.000 -0.291 0.000 0.834 493 D CB -0.167 40.555 40.800 -0.130 0.000 0.955 493 D HN 0.328 nan 8.370 nan 0.000 0.465 494 L N 0.324 121.310 121.223 -0.395 0.000 2.093 494 L HA -0.068 4.278 4.340 0.011 0.000 0.208 494 L C 2.272 178.801 176.870 -0.569 0.000 1.085 494 L CA 1.194 55.749 54.840 -0.475 0.000 0.755 494 L CB -0.265 41.509 42.059 -0.474 0.000 0.904 494 L HN -0.047 nan 8.230 nan 0.000 0.435 495 M N -2.182 116.980 119.600 -0.730 0.000 2.077 495 M HA -0.261 4.225 4.480 0.011 0.000 0.261 495 M C 2.411 177.795 176.300 -1.526 0.000 1.070 495 M CA 1.851 56.401 55.300 -1.249 0.000 1.125 495 M CB -0.814 30.956 32.600 -1.383 0.000 1.339 495 M HN 0.315 nan 8.290 nan 0.000 0.409 496 C N 0.423 119.074 119.300 -1.080 0.000 2.411 496 C HA -0.143 4.324 4.460 0.011 0.000 0.279 496 C C 2.830 177.542 174.990 -0.465 0.000 1.288 496 C CA 0.773 59.408 59.018 -0.639 0.000 1.764 496 C CB -1.021 26.419 27.740 -0.499 0.000 1.974 496 C HN 0.537 nan 8.230 nan 0.000 0.498 497 Q N -0.703 118.808 119.800 -0.482 0.000 2.172 497 Q HA -0.085 4.262 4.340 0.011 0.000 0.200 497 Q C 2.262 178.055 176.000 -0.345 0.000 0.964 497 Q CA 1.231 56.823 55.803 -0.352 0.000 0.855 497 Q CB -0.635 27.894 28.738 -0.348 0.000 0.918 497 Q HN 0.733 nan 8.270 nan 0.000 0.444 498 C N -0.934 118.063 119.300 -0.504 0.000 2.468 498 C HA -0.043 4.424 4.460 0.011 0.000 0.277 498 C C 1.658 176.424 174.990 -0.374 0.000 1.400 498 C CA -0.332 58.428 59.018 -0.431 0.000 1.770 498 C CB -0.890 26.532 27.740 -0.530 0.000 1.905 498 C HN 0.536 nan 8.230 nan 0.000 0.519 499 W N 1.413 122.371 121.300 -0.570 0.000 3.353 499 W HA 0.270 4.936 4.660 0.011 0.000 0.304 499 W C 0.982 177.299 176.519 -0.336 0.000 1.273 499 W CA -0.776 55.986 57.345 -0.973 0.000 1.773 499 W CB -0.880 27.966 29.460 -1.022 0.000 1.095 499 W HN 0.285 nan 8.180 nan 0.000 0.676 500 R N 1.365 121.890 120.500 0.042 0.000 2.758 500 R HA -0.082 4.264 4.340 0.011 0.000 0.263 500 R C 1.687 178.147 176.300 0.268 0.000 1.010 500 R CA 0.286 56.447 56.100 0.101 0.000 1.114 500 R CB 0.740 31.051 30.300 0.018 0.000 0.985 500 R HN 0.076 nan 8.270 nan 0.000 0.439 501 K N 1.100 121.623 120.400 0.205 0.000 2.025 501 K HA -0.153 4.173 4.320 0.011 0.000 0.207 501 K C 0.323 177.005 176.600 0.137 0.000 1.049 501 K CA 1.283 57.692 56.287 0.203 0.000 0.933 501 K CB -0.006 32.566 32.500 0.120 0.000 0.714 501 K HN 0.433 nan 8.250 nan 0.000 0.438 502 D N 0.622 121.072 120.400 0.083 0.000 2.336 502 D HA 0.080 4.726 4.640 0.011 0.000 0.249 502 D C -1.966 174.363 176.300 0.048 0.000 1.213 502 D CA -2.407 51.618 54.000 0.042 0.000 0.870 502 D CB 1.603 42.411 40.800 0.012 0.000 1.076 502 D HN -0.031 nan 8.370 nan 0.000 0.483 503 P HA -0.156 nan 4.420 nan 0.000 0.217 503 P C 0.530 177.837 177.300 0.011 0.000 1.151 503 P CA 1.138 64.267 63.100 0.048 0.000 0.849 503 P CB 0.243 31.960 31.700 0.029 0.000 0.787 504 E N -0.902 119.295 120.200 -0.005 0.000 2.526 504 E HA -0.102 4.255 4.350 0.011 0.000 0.198 504 E C 1.223 177.800 176.600 -0.038 0.000 1.091 504 E CA 0.415 56.801 56.400 -0.022 0.000 0.880 504 E CB -0.330 29.356 29.700 -0.022 0.000 0.873 504 E HN 0.338 nan 8.360 nan 0.000 0.527 505 E N 0.018 120.197 120.200 -0.035 0.000 2.526 505 E HA 0.084 4.440 4.350 0.011 0.000 0.208 505 E C -0.012 176.533 176.600 -0.091 0.000 0.997 505 E CA 0.019 56.384 56.400 -0.059 0.000 0.961 505 E CB 0.634 30.311 29.700 -0.037 0.000 1.030 505 E HN 0.192 nan 8.360 nan 0.000 0.483 506 R N 2.271 122.724 120.500 -0.077 0.000 2.457 506 R HA 0.343 4.690 4.340 0.011 0.000 0.284 506 R C -2.270 173.928 176.300 -0.170 0.000 1.024 506 R CA -1.811 54.217 56.100 -0.119 0.000 1.025 506 R CB 0.211 30.476 30.300 -0.058 0.000 1.063 506 R HN -0.106 nan 8.270 nan 0.000 0.493 507 P HA -0.015 nan 4.420 nan 0.000 0.273 507 P C -0.200 176.979 177.300 -0.200 0.000 1.250 507 P CA -0.197 62.749 63.100 -0.257 0.000 0.793 507 P CB 0.370 31.899 31.700 -0.286 0.000 1.011 508 T N -2.708 111.786 114.554 -0.100 0.000 2.874 508 T HA 0.294 4.651 4.350 0.011 0.000 0.281 508 T C 0.906 175.556 174.700 -0.083 0.000 0.994 508 T CA -0.303 61.763 62.100 -0.058 0.000 1.015 508 T CB 0.063 68.957 68.868 0.044 0.000 1.028 508 T HN 0.110 nan 8.240 nan 0.000 0.523 509 F N -0.056 119.867 119.950 -0.044 0.000 2.558 509 F HA 0.140 4.673 4.527 0.010 0.000 0.298 509 F C 2.520 178.278 175.800 -0.070 0.000 1.119 509 F CA 0.637 58.559 58.000 -0.130 0.000 1.451 509 F CB -0.278 38.618 39.000 -0.173 0.000 1.091 509 F HN 0.820 nan 8.300 nan 0.000 0.563 510 E N -0.441 119.852 120.200 0.155 0.000 2.072 510 E HA -0.280 4.076 4.350 0.011 0.000 0.191 510 E C 2.138 178.794 176.600 0.093 0.000 0.985 510 E CA 1.249 57.714 56.400 0.107 0.000 0.801 510 E CB -0.359 29.400 29.700 0.098 0.000 0.750 510 E HN 0.521 nan 8.360 nan 0.000 0.452 511 Y N 1.183 121.488 120.300 0.008 0.000 2.163 511 Y HA -0.143 4.413 4.550 0.011 0.000 0.288 511 Y C 2.029 177.956 175.900 0.045 0.000 1.136 511 Y CA 1.554 59.662 58.100 0.013 0.000 1.147 511 Y CB -0.226 38.213 38.460 -0.035 0.000 0.987 511 Y HN 0.002 nan 8.280 nan 0.000 0.509 512 L N 0.344 121.619 121.223 0.087 0.000 2.042 512 L HA -0.298 4.048 4.340 0.011 0.000 0.210 512 L C 2.745 179.638 176.870 0.038 0.000 1.076 512 L CA 2.025 56.889 54.840 0.041 0.000 0.749 512 L CB -0.718 41.291 42.059 -0.083 0.000 0.893 512 L HN 0.360 nan 8.230 nan 0.000 0.432 513 Q N -0.138 119.672 119.800 0.017 0.000 2.050 513 Q HA -0.234 4.112 4.340 0.011 0.000 0.202 513 Q C 2.318 178.308 176.000 -0.018 0.000 0.980 513 Q CA 1.780 57.596 55.803 0.022 0.000 0.840 513 Q CB -0.079 28.677 28.738 0.029 0.000 0.898 513 Q HN 0.522 nan 8.270 nan 0.000 0.424 514 A N 0.545 123.326 122.820 -0.064 0.000 1.865 514 A HA -0.226 4.101 4.320 0.011 0.000 0.217 514 A C 1.889 179.380 177.584 -0.156 0.000 1.191 514 A CA 1.549 53.521 52.037 -0.108 0.000 0.623 514 A CB -1.181 17.741 19.000 -0.130 0.000 0.826 514 A HN 0.627 nan 8.150 nan 0.000 0.444 515 F N 0.351 120.065 119.950 -0.392 0.000 2.126 515 F HA -0.147 4.386 4.527 0.011 0.000 0.299 515 F C 1.850 177.564 175.800 -0.144 0.000 1.096 515 F CA 1.872 59.663 58.000 -0.348 0.000 1.255 515 F CB -0.183 38.515 39.000 -0.504 0.000 0.997 515 F HN 0.139 nan 8.300 nan 0.000 0.479 516 L N -0.244 120.971 121.223 -0.013 0.000 2.217 516 L HA -0.116 4.230 4.340 0.011 0.000 0.211 516 L C 2.296 179.096 176.870 -0.116 0.000 1.107 516 L CA 1.185 55.992 54.840 -0.055 0.000 0.783 516 L CB -0.555 41.562 42.059 0.097 0.000 0.919 516 L HN 0.144 nan 8.230 nan 0.000 0.442 517 E N -0.331 119.814 120.200 -0.091 0.000 2.158 517 E HA -0.209 4.147 4.350 0.011 0.000 0.191 517 E C 0.901 177.443 176.600 -0.097 0.000 0.982 517 E CA 0.941 57.303 56.400 -0.064 0.000 0.823 517 E CB 0.207 29.879 29.700 -0.046 0.000 0.766 517 E HN 0.282 nan 8.360 nan 0.000 0.468 518 D N -1.196 119.098 120.400 -0.177 0.000 2.363 518 D HA -0.031 4.615 4.640 0.011 0.000 0.214 518 D C 0.993 177.117 176.300 -0.294 0.000 1.093 518 D CA -0.185 53.700 54.000 -0.192 0.000 0.837 518 D CB 0.083 40.771 40.800 -0.188 0.000 0.948 518 D HN 0.099 nan 8.370 nan 0.000 0.507 519 Y N 0.228 120.177 120.300 -0.584 0.000 2.069 519 Y HA -0.323 4.233 4.550 0.010 0.000 0.278 519 Y C 1.202 176.770 175.900 -0.553 0.000 1.175 519 Y CA 1.931 59.554 58.100 -0.795 0.000 1.134 519 Y CB -0.314 37.554 38.460 -0.986 0.000 0.965 519 Y HN 0.027 nan 8.280 nan 0.000 0.498 520 F N -0.851 119.038 119.950 -0.101 0.000 2.270 520 F HA 0.017 4.550 4.527 0.010 0.000 0.295 520 F C 2.088 177.805 175.800 -0.139 0.000 1.087 520 F CA 1.357 59.275 58.000 -0.136 0.000 1.365 520 F CB -1.097 37.902 39.000 -0.002 0.000 1.056 520 F HN 0.068 nan 8.300 nan 0.000 0.506 521 T N -2.446 112.136 114.554 0.048 0.000 3.240 521 T HA 0.160 4.516 4.350 0.011 0.000 0.248 521 T C 1.372 176.031 174.700 -0.068 0.000 0.929 521 T CA 0.250 62.347 62.100 -0.005 0.000 0.939 521 T CB -0.486 68.384 68.868 0.004 0.000 1.114 521 T HN 0.164 nan 8.240 nan 0.000 0.558 522 S N 1.172 116.802 115.700 -0.117 0.000 2.383 522 S HA -0.108 4.368 4.470 0.011 0.000 0.227 522 S C 1.811 176.361 174.600 -0.084 0.000 1.026 522 S CA 1.080 59.200 58.200 -0.133 0.000 0.981 522 S CB -1.023 62.063 63.200 -0.190 0.000 0.818 522 S HN 0.731 nan 8.310 nan 0.000 0.472 523 T N -0.211 114.302 114.554 -0.068 0.000 3.264 523 T HA 0.431 4.787 4.350 0.011 0.000 0.257 523 T C -0.177 174.502 174.700 -0.036 0.000 0.976 523 T CA -0.659 61.412 62.100 -0.047 0.000 0.908 523 T CB -0.281 68.562 68.868 -0.042 0.000 1.082 523 T HN 0.465 nan 8.240 nan 0.000 0.567 524 E N 1.882 122.059 120.200 -0.037 0.000 2.320 524 E HA 0.552 4.909 4.350 0.011 0.000 0.264 524 E C -2.604 173.977 176.600 -0.031 0.000 0.923 524 E CA -2.568 53.814 56.400 -0.030 0.000 0.796 524 E CB 1.214 30.898 29.700 -0.027 0.000 1.262 524 E HN 0.207 nan 8.360 nan 0.000 0.428 525 P HA 0.111 nan 4.420 nan 0.000 0.279 525 P C -0.634 176.643 177.300 -0.038 0.000 1.252 525 P CA -0.517 62.566 63.100 -0.027 0.000 0.811 525 P CB 0.773 32.462 31.700 -0.018 0.000 1.035 528 Q N 0.000 119.714 119.800 -0.143 0.000 2.315 528 Q HA 0.000 4.346 4.340 0.011 0.000 0.214 528 Q CA 0.000 55.734 55.803 -0.115 0.000 1.022 528 Q CB 0.000 28.552 28.738 -0.310 0.000 1.108 528 Q HN 0.000 nan 8.270 nan 0.000 0.481