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 3k1o_1_A DATA FIRST_RESID 30 DATA SEQUENCE KTPPVYPVTV PFLGHIVQFG KNPLEFMQRC KRDLKSGVFT ISIGGQRVTI DATA SEQUENCE VGDPHEHSRF FSPRNEILSP REVYTIMTPV FGEGVAYAAP YPRMREQLNF DATA SEQUENCE LAEELTIAKF QNFVPAIQHE VRKFMAENWK EDEGVINLLE DCGAMIINTA DATA SEQUENCE CQCLFGEDLR KRLNARHFAQ LLSKMESSLI PAAVFMPXXX XLPLPQSARC DATA SEQUENCE REARAELQKI LGEIIVAREK EEASKXXNTS DLLGGLLKAV YRDGTRMSLH DATA SEQUENCE EVCGMIVAAM FAGQHTSTIT TSWSMLHLMH PKNKKWLDKL HKEIDEFPAQ DATA SEQUENCE LNYDNVMDEM PFAERCVRES IRRDPPLLMV MRMVKAEVKV GSYVVPKGDI DATA SEQUENCE IACSPLLSHH DEEAFPNPRL WDPERDEKVD GAFIGFGAGV HKCIGQKFAL DATA SEQUENCE LQVKTILATA FREYDFQLLR DEVPDPDYHT MVVGPTLNQC LVKYTRKK 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 30 K HA 0.000 nan 4.320 nan 0.000 0.191 30 K C 0.000 176.709 176.600 0.182 0.000 0.988 30 K CA 0.000 56.366 56.287 0.131 0.000 0.838 30 K CB 0.000 32.551 32.500 0.085 0.000 1.064 31 T N -0.450 114.173 114.554 0.114 0.000 2.928 31 T HA 0.546 4.898 4.350 0.003 0.000 0.284 31 T C -2.697 171.947 174.700 -0.093 0.000 1.008 31 T CA -1.913 60.218 62.100 0.052 0.000 1.057 31 T CB 1.497 70.371 68.868 0.009 0.000 1.018 31 T HN -0.193 nan 8.240 nan 0.000 0.493 32 P HA 0.211 nan 4.420 nan 0.000 0.267 32 P C -2.391 174.679 177.300 -0.384 0.000 1.200 32 P CA -1.141 61.477 63.100 -0.804 0.000 0.772 32 P CB -0.548 30.834 31.700 -0.530 0.000 0.855 33 P HA -0.018 nan 4.420 nan 0.000 0.267 33 P C -0.340 176.957 177.300 -0.006 0.000 1.209 33 P CA 0.345 63.383 63.100 -0.104 0.000 0.763 33 P CB 0.263 31.931 31.700 -0.054 0.000 0.816 34 V N 4.810 124.739 119.914 0.025 0.000 3.003 34 V HA 0.049 4.171 4.120 0.003 0.000 0.305 34 V C 0.277 176.459 176.094 0.146 0.000 1.078 34 V CA -0.108 62.245 62.300 0.087 0.000 1.083 34 V CB 0.031 31.896 31.823 0.071 0.000 1.039 34 V HN 0.443 nan 8.190 nan 0.000 0.481 35 Y N 4.823 125.148 120.300 0.042 0.000 2.330 35 Y HA 0.475 5.027 4.550 0.003 0.000 0.336 35 Y C -2.028 174.000 175.900 0.213 0.000 1.036 35 Y CA -3.008 55.110 58.100 0.030 0.000 1.125 35 Y CB 1.333 39.694 38.460 -0.165 0.000 1.194 35 Y HN 0.472 nan 8.280 nan 0.000 0.469 36 P HA -0.113 nan 4.420 nan 0.000 0.263 36 P C 0.323 177.625 177.300 0.003 0.000 1.168 36 P CA 0.531 63.514 63.100 -0.195 0.000 0.759 36 P CB 1.001 32.485 31.700 -0.360 0.000 0.782 37 V N 2.078 121.974 119.914 -0.030 0.000 2.490 37 V HA -0.106 4.016 4.120 0.003 0.000 0.238 37 V C 2.105 178.131 176.094 -0.114 0.000 1.056 37 V CA 2.208 64.431 62.300 -0.129 0.000 1.075 37 V CB -1.622 30.141 31.823 -0.101 0.000 0.746 37 V HN 0.891 nan 8.190 nan 0.000 0.479 38 T N -1.470 113.046 114.554 -0.064 0.000 8.709 38 T HA -0.267 4.085 4.350 0.003 0.000 0.337 38 T C 0.077 174.761 174.700 -0.026 0.000 1.937 38 T CA 1.415 63.492 62.100 -0.039 0.000 2.878 38 T CB -1.689 67.159 68.868 -0.034 0.000 2.537 38 T HN 1.491 nan 8.240 nan 0.000 1.198 39 V N 0.223 120.112 119.914 -0.042 0.000 2.763 39 V HA 0.582 4.704 4.120 0.003 0.000 0.257 39 V C -2.153 173.945 176.094 0.007 0.000 0.906 39 V CA -0.882 61.419 62.300 0.002 0.000 0.894 39 V CB 1.818 33.638 31.823 -0.004 0.000 1.052 39 V HN 0.024 nan 8.190 nan 0.000 0.491 40 P HA -0.041 nan 4.420 nan 0.000 0.218 40 P C 1.405 178.684 177.300 -0.035 0.000 1.148 40 P CA 1.489 64.567 63.100 -0.036 0.000 0.822 40 P CB 0.161 31.823 31.700 -0.062 0.000 0.784 41 F N -1.031 118.895 119.950 -0.040 0.000 2.126 41 F HA -0.098 4.431 4.527 0.003 0.000 0.299 41 F C 1.172 176.951 175.800 -0.036 0.000 1.096 41 F CA 1.248 59.229 58.000 -0.031 0.000 1.255 41 F CB -0.372 38.613 39.000 -0.025 0.000 0.997 41 F HN -0.213 nan 8.300 nan 0.000 0.479 42 L N -1.186 120.119 121.223 0.137 0.000 2.381 42 L HA 0.491 4.833 4.340 0.003 0.000 0.274 42 L C 0.746 177.590 176.870 -0.043 0.000 0.988 42 L CA -0.756 54.110 54.840 0.044 0.000 0.824 42 L CB 1.320 43.404 42.059 0.041 0.000 1.263 42 L HN -0.035 nan 8.230 nan 0.000 0.410 43 G N 0.555 109.310 108.800 -0.075 0.000 2.522 43 G HA2 -0.015 3.947 3.960 0.003 0.000 0.223 43 G HA3 -0.015 3.947 3.960 0.003 0.000 0.223 43 G C 0.593 175.352 174.900 -0.235 0.000 1.565 43 G CA -0.256 44.738 45.100 -0.177 0.000 1.053 43 G HN 0.780 nan 8.290 nan 0.000 0.547 44 H N 0.154 119.213 119.070 -0.019 0.000 2.566 44 H HA 0.076 4.634 4.556 0.003 0.000 0.280 44 H C 2.072 177.281 175.328 -0.198 0.000 1.042 44 H CA -0.335 55.659 56.048 -0.090 0.000 1.168 44 H CB 0.048 29.835 29.762 0.042 0.000 1.340 44 H HN 0.148 nan 8.280 nan 0.000 0.597 45 I N 1.150 121.695 120.570 -0.042 0.000 2.113 45 I HA -0.278 3.894 4.170 0.003 0.000 0.242 45 I C 2.302 178.437 176.117 0.029 0.000 1.064 45 I CA 1.178 62.472 61.300 -0.010 0.000 1.320 45 I CB -0.631 37.373 38.000 0.007 0.000 1.028 45 I HN 0.168 nan 8.210 nan 0.000 0.406 46 V N 0.945 120.853 119.914 -0.010 0.000 2.307 46 V HA -0.320 3.802 4.120 0.003 0.000 0.245 46 V C 2.508 178.570 176.094 -0.053 0.000 1.045 46 V CA 2.106 64.404 62.300 -0.004 0.000 1.024 46 V CB -0.382 31.438 31.823 -0.005 0.000 0.651 46 V HN 0.505 nan 8.190 nan 0.000 0.449 47 Q N -0.222 119.488 119.800 -0.150 0.000 2.112 47 Q HA -0.224 4.117 4.340 0.003 0.000 0.206 47 Q C 1.898 177.670 176.000 -0.380 0.000 0.987 47 Q CA 2.632 58.271 55.803 -0.273 0.000 0.858 47 Q CB -0.757 27.733 28.738 -0.414 0.000 0.905 47 Q HN 0.799 nan 8.270 nan 0.000 0.420 48 F N 0.228 119.796 119.950 -0.636 0.000 2.234 48 F HA 0.010 4.539 4.527 0.003 0.000 0.299 48 F C 1.918 177.642 175.800 -0.126 0.000 1.087 48 F CA 1.513 59.282 58.000 -0.387 0.000 1.340 48 F CB -0.396 38.443 39.000 -0.268 0.000 1.031 48 F HN 0.089 nan 8.300 nan 0.000 0.500 49 G N 0.030 108.824 108.800 -0.010 0.000 2.394 49 G HA2 -0.250 3.712 3.960 0.003 0.000 0.215 49 G HA3 -0.250 3.712 3.960 0.003 0.000 0.215 49 G C 1.584 176.478 174.900 -0.010 0.000 1.165 49 G CA 0.840 45.958 45.100 0.030 0.000 0.784 49 G HN 0.254 nan 8.290 nan 0.000 0.535 50 K N 0.329 120.726 120.400 -0.005 0.000 1.984 50 K HA -0.040 4.281 4.320 0.003 0.000 0.209 50 K C 0.387 176.936 176.600 -0.085 0.000 1.046 50 K CA 0.905 57.203 56.287 0.017 0.000 0.934 50 K CB -0.064 32.457 32.500 0.035 0.000 0.717 50 K HN 0.304 nan 8.250 nan 0.000 0.438 51 N N -0.862 117.729 118.700 -0.182 0.000 2.558 51 N HA 0.218 4.960 4.740 0.003 0.000 0.285 51 N C -2.589 172.675 175.510 -0.410 0.000 1.112 51 N CA -1.891 50.954 53.050 -0.341 0.000 0.857 51 N CB 1.938 40.330 38.487 -0.159 0.000 1.376 51 N HN -0.112 nan 8.380 nan 0.000 0.526 52 P HA -0.014 nan 4.420 nan 0.000 0.230 52 P C 1.405 178.529 177.300 -0.294 0.000 1.168 52 P CA 0.040 62.791 63.100 -0.581 0.000 0.793 52 P CB 0.846 31.786 31.700 -1.265 0.000 0.851 53 L N 1.256 122.196 121.223 -0.472 0.000 2.007 53 L HA -0.044 4.298 4.340 0.003 0.000 0.205 53 L C 2.407 179.161 176.870 -0.194 0.000 1.073 53 L CA 2.072 56.725 54.840 -0.311 0.000 0.744 53 L CB -1.631 40.202 42.059 -0.378 0.000 0.898 53 L HN -0.156 nan 8.230 nan 0.000 0.435 54 E N -0.762 119.337 120.200 -0.168 0.000 2.118 54 E HA -0.296 4.056 4.350 0.003 0.000 0.195 54 E C 2.186 178.762 176.600 -0.040 0.000 0.992 54 E CA 1.659 58.008 56.400 -0.085 0.000 0.804 54 E CB -0.411 29.260 29.700 -0.048 0.000 0.741 54 E HN 0.543 nan 8.360 nan 0.000 0.458 55 F N 0.871 120.726 119.950 -0.158 0.000 2.113 55 F HA -0.072 4.457 4.527 0.003 0.000 0.297 55 F C 2.377 178.070 175.800 -0.178 0.000 1.103 55 F CA 1.460 59.379 58.000 -0.135 0.000 1.248 55 F CB -0.434 38.521 39.000 -0.076 0.000 0.999 55 F HN -0.062 nan 8.300 nan 0.000 0.475 56 M N 0.001 119.383 119.600 -0.363 0.000 2.099 56 M HA -0.233 4.249 4.480 0.003 0.000 0.262 56 M C 2.281 178.359 176.300 -0.369 0.000 1.067 56 M CA 1.783 56.850 55.300 -0.388 0.000 1.124 56 M CB -0.675 31.923 32.600 -0.002 0.000 1.353 56 M HN 0.238 nan 8.290 nan 0.000 0.410 57 Q N -0.401 119.263 119.800 -0.227 0.000 2.135 57 Q HA -0.202 4.140 4.340 0.003 0.000 0.204 57 Q C 2.181 178.022 176.000 -0.263 0.000 0.981 57 Q CA 1.304 56.999 55.803 -0.180 0.000 0.856 57 Q CB -0.236 28.439 28.738 -0.106 0.000 0.902 57 Q HN 0.425 nan 8.270 nan 0.000 0.425 58 R N 0.181 120.491 120.500 -0.317 0.000 2.070 58 R HA -0.168 4.174 4.340 0.003 0.000 0.233 58 R C 2.352 178.362 176.300 -0.483 0.000 1.137 58 R CA 1.765 57.682 56.100 -0.305 0.000 0.945 58 R CB -0.423 29.738 30.300 -0.231 0.000 0.845 58 R HN 0.368 nan 8.270 nan 0.000 0.430 59 C N 0.753 119.510 119.300 -0.906 0.000 2.388 59 C HA -0.137 4.325 4.460 0.003 0.000 0.277 59 C C 2.659 177.055 174.990 -0.990 0.000 1.210 59 C CA 1.054 59.326 59.018 -1.243 0.000 1.743 59 C CB -0.968 25.601 27.740 -1.950 0.000 2.047 59 C HN 0.547 nan 8.230 nan 0.000 0.458 60 K N 0.591 120.389 120.400 -1.004 0.000 2.211 60 K HA -0.204 4.118 4.320 0.003 0.000 0.204 60 K C 2.294 178.749 176.600 -0.243 0.000 1.047 60 K CA 1.400 57.392 56.287 -0.492 0.000 0.935 60 K CB -0.195 32.218 32.500 -0.145 0.000 0.728 60 K HN 0.504 nan 8.250 nan 0.000 0.452 61 R N 0.051 120.405 120.500 -0.243 0.000 2.075 61 R HA -0.053 4.289 4.340 0.003 0.000 0.220 61 R C 1.415 177.658 176.300 -0.095 0.000 1.118 61 R CA 1.434 57.459 56.100 -0.125 0.000 0.986 61 R CB 0.094 30.333 30.300 -0.102 0.000 0.884 61 R HN 0.139 nan 8.270 nan 0.000 0.439 62 D N 0.324 120.656 120.400 -0.114 0.000 2.178 62 D HA -0.090 4.551 4.640 0.003 0.000 0.202 62 D C 1.242 177.529 176.300 -0.022 0.000 0.974 62 D CA 0.959 54.939 54.000 -0.033 0.000 0.841 62 D CB 0.192 41.022 40.800 0.050 0.000 0.953 62 D HN 0.170 nan 8.370 nan 0.000 0.478 63 L N 0.144 121.329 121.223 -0.064 0.000 2.592 63 L HA 0.156 4.497 4.340 0.003 0.000 0.227 63 L C 0.486 177.360 176.870 0.006 0.000 1.127 63 L CA 0.209 55.036 54.840 -0.022 0.000 0.884 63 L CB -0.298 41.740 42.059 -0.036 0.000 1.065 63 L HN -0.092 nan 8.230 nan 0.000 0.457 64 K N -0.627 119.768 120.400 -0.008 0.000 3.035 64 K HA -0.200 4.122 4.320 0.003 0.000 0.262 64 K C 0.218 176.857 176.600 0.065 0.000 1.024 64 K CA 0.746 57.047 56.287 0.022 0.000 0.748 64 K CB -1.835 30.683 32.500 0.030 0.000 1.247 64 K HN 0.254 nan 8.250 nan 0.000 0.482 65 S N -1.539 114.206 115.700 0.075 0.000 2.603 65 S HA 0.517 4.988 4.470 0.003 0.000 0.274 65 S C 1.032 175.759 174.600 0.212 0.000 1.168 65 S CA -0.163 58.139 58.200 0.171 0.000 0.963 65 S CB 1.750 65.098 63.200 0.245 0.000 1.078 65 S HN 0.321 nan 8.310 nan 0.000 0.477 66 G N 2.342 111.272 108.800 0.217 0.000 2.509 66 G HA2 0.113 4.075 3.960 0.003 0.000 0.218 66 G HA3 0.113 4.075 3.960 0.003 0.000 0.218 66 G C 0.141 175.204 174.900 0.272 0.000 1.124 66 G CA 0.669 45.910 45.100 0.235 0.000 0.776 66 G HN 0.674 nan 8.290 nan 0.000 0.547 67 V N 1.336 121.413 119.914 0.271 0.000 2.384 67 V HA 0.678 4.800 4.120 0.003 0.000 0.287 67 V C -0.663 175.483 176.094 0.088 0.000 1.020 67 V CA -0.781 61.593 62.300 0.122 0.000 0.850 67 V CB 0.469 32.422 31.823 0.216 0.000 0.987 67 V HN 0.321 nan 8.190 nan 0.000 0.436 68 F N 1.485 121.367 119.950 -0.114 0.000 2.668 68 F HA 0.831 5.360 4.527 0.003 0.000 0.309 68 F C -0.518 175.201 175.800 -0.136 0.000 1.117 68 F CA -0.813 57.089 58.000 -0.163 0.000 0.951 68 F CB 1.681 40.589 39.000 -0.154 0.000 1.323 68 F HN 0.206 nan 8.300 nan 0.000 0.451 69 T N 3.314 117.898 114.554 0.049 0.000 2.829 69 T HA 0.728 5.080 4.350 0.003 0.000 0.280 69 T C -0.226 174.528 174.700 0.090 0.000 0.999 69 T CA -0.539 61.555 62.100 -0.011 0.000 0.983 69 T CB 1.412 70.267 68.868 -0.022 0.000 0.968 69 T HN 0.757 nan 8.240 nan 0.000 0.446 70 I N -0.447 120.144 120.570 0.034 0.000 3.023 70 I HA 0.862 5.033 4.170 0.003 0.000 0.312 70 I C -0.174 176.033 176.117 0.150 0.000 1.056 70 I CA -1.141 60.201 61.300 0.070 0.000 1.033 70 I CB 2.248 40.244 38.000 -0.007 0.000 1.233 70 I HN 0.593 nan 8.210 nan 0.000 0.462 71 S N 3.731 119.664 115.700 0.388 0.000 2.594 71 S HA 0.590 5.062 4.470 0.003 0.000 0.322 71 S C -0.689 173.963 174.600 0.086 0.000 1.085 71 S CA -0.682 57.623 58.200 0.174 0.000 1.116 71 S CB 0.755 64.023 63.200 0.114 0.000 0.979 71 S HN 0.480 nan 8.310 nan 0.000 0.465 72 I N 3.114 123.641 120.570 -0.071 0.000 2.307 72 I HA 0.378 4.550 4.170 0.003 0.000 0.289 72 I C 1.275 177.351 176.117 -0.067 0.000 1.021 72 I CA 0.271 61.477 61.300 -0.157 0.000 1.224 72 I CB 0.042 37.760 38.000 -0.469 0.000 1.376 72 I HN 1.141 nan 8.210 nan 0.000 0.470 73 G N 5.106 113.883 108.800 -0.038 0.000 2.393 73 G HA2 -0.166 3.796 3.960 0.003 0.000 0.299 73 G HA3 -0.166 3.796 3.960 0.003 0.000 0.299 73 G C 1.044 175.932 174.900 -0.020 0.000 0.990 73 G CA 0.661 45.754 45.100 -0.012 0.000 1.118 73 G HN 1.485 nan 8.290 nan 0.000 0.513 74 G N -1.679 107.101 108.800 -0.033 0.000 2.225 74 G HA2 -0.156 3.806 3.960 0.003 0.000 0.267 74 G HA3 -0.156 3.806 3.960 0.003 0.000 0.267 74 G C 0.127 175.017 174.900 -0.016 0.000 1.024 74 G CA 1.012 46.092 45.100 -0.033 0.000 0.784 74 G HN 1.283 nan 8.290 nan 0.000 0.507 75 Q N 0.075 119.869 119.800 -0.009 0.000 2.320 75 Q HA 0.299 4.640 4.340 0.003 0.000 0.268 75 Q C 0.419 176.416 176.000 -0.006 0.000 1.023 75 Q CA -0.668 55.137 55.803 0.002 0.000 0.744 75 Q CB 0.781 29.536 28.738 0.029 0.000 1.246 75 Q HN 0.534 nan 8.270 nan 0.000 0.462 76 R N 2.070 122.570 120.500 0.001 0.000 2.446 76 R HA 0.166 4.508 4.340 0.003 0.000 0.325 76 R C -0.279 176.010 176.300 -0.017 0.000 0.997 76 R CA -0.077 56.021 56.100 -0.002 0.000 1.010 76 R CB 0.001 30.301 30.300 -0.000 0.000 0.946 76 R HN 0.206 nan 8.270 nan 0.000 0.422 77 V N 3.925 123.809 119.914 -0.049 0.000 2.328 77 V HA 0.138 4.260 4.120 0.003 0.000 0.278 77 V C 0.330 176.365 176.094 -0.098 0.000 1.021 77 V CA -0.510 61.749 62.300 -0.068 0.000 0.838 77 V CB 1.631 33.355 31.823 -0.165 0.000 0.999 77 V HN 0.682 nan 8.190 nan 0.000 0.447 78 T N 6.776 121.280 114.554 -0.084 0.000 2.767 78 T HA 0.594 4.946 4.350 0.003 0.000 0.288 78 T C -0.077 174.513 174.700 -0.185 0.000 0.963 78 T CA -0.059 61.959 62.100 -0.136 0.000 1.019 78 T CB 0.695 69.514 68.868 -0.083 0.000 0.923 78 T HN 0.392 nan 8.240 nan 0.000 0.468 79 I N 3.390 123.726 120.570 -0.390 0.000 2.355 79 I HA 0.248 4.420 4.170 0.003 0.000 0.288 79 I C -0.062 175.810 176.117 -0.408 0.000 0.999 79 I CA -1.009 60.018 61.300 -0.455 0.000 1.163 79 I CB 1.611 39.165 38.000 -0.743 0.000 1.316 79 I HN 0.306 nan 8.210 nan 0.000 0.454 80 V N 6.410 126.205 119.914 -0.199 0.000 2.341 80 V HA 0.111 4.233 4.120 0.003 0.000 0.248 80 V C 1.310 177.365 176.094 -0.065 0.000 1.107 80 V CA 0.169 62.416 62.300 -0.087 0.000 1.069 80 V CB 0.322 32.150 31.823 0.009 0.000 1.177 80 V HN 1.028 nan 8.190 nan 0.000 0.492 81 G N 2.632 111.399 108.800 -0.056 0.000 3.233 81 G HA2 0.036 3.998 3.960 0.003 0.000 0.234 81 G HA3 0.036 3.998 3.960 0.003 0.000 0.234 81 G C 0.284 175.244 174.900 0.100 0.000 1.137 81 G CA -0.096 45.033 45.100 0.050 0.000 0.763 81 G HN 0.615 nan 8.290 nan 0.000 0.549 82 D N 0.778 121.217 120.400 0.065 0.000 2.427 82 D HA 0.253 4.895 4.640 0.003 0.000 0.226 82 D C -1.188 175.027 176.300 -0.141 0.000 1.076 82 D CA -2.324 51.700 54.000 0.039 0.000 0.849 82 D CB 2.350 43.212 40.800 0.104 0.000 1.052 82 D HN -0.045 nan 8.370 nan 0.000 0.515 83 P HA -0.208 nan 4.420 nan 0.000 0.217 83 P C 1.163 178.080 177.300 -0.638 0.000 1.148 83 P CA 1.161 63.725 63.100 -0.893 0.000 0.834 83 P CB 0.091 31.519 31.700 -0.454 0.000 0.783 84 H N 0.027 118.962 119.070 -0.224 0.000 2.460 84 H HA -0.066 4.492 4.556 0.003 0.000 0.297 84 H C 1.121 176.412 175.328 -0.061 0.000 1.103 84 H CA 1.053 57.037 56.048 -0.107 0.000 1.292 84 H CB -0.078 29.649 29.762 -0.059 0.000 1.376 84 H HN 0.312 nan 8.280 nan 0.000 0.531 85 E N -0.177 120.039 120.200 0.027 0.000 2.499 85 E HA 0.034 4.386 4.350 0.003 0.000 0.199 85 E C 1.151 177.852 176.600 0.168 0.000 1.016 85 E CA -0.106 56.349 56.400 0.092 0.000 0.933 85 E CB -0.017 29.739 29.700 0.093 0.000 1.050 85 E HN 0.680 nan 8.360 nan 0.000 0.462 86 H N 0.824 119.994 119.070 0.166 0.000 2.353 86 H HA -0.117 4.441 4.556 0.003 0.000 0.300 86 H C 2.431 177.953 175.328 0.323 0.000 1.090 86 H CA 1.639 57.834 56.048 0.246 0.000 1.327 86 H CB 0.356 30.320 29.762 0.336 0.000 1.383 86 H HN 0.154 nan 8.280 nan 0.000 0.508 87 S N 0.920 116.854 115.700 0.390 0.000 2.419 87 S HA -0.147 4.325 4.470 0.003 0.000 0.235 87 S C 1.919 176.662 174.600 0.239 0.000 1.019 87 S CA 0.753 59.139 58.200 0.310 0.000 0.982 87 S CB -0.073 63.252 63.200 0.208 0.000 0.789 87 S HN 0.297 nan 8.310 nan 0.000 0.490 88 R N -0.224 120.398 120.500 0.204 0.000 2.280 88 R HA 0.215 4.557 4.340 0.003 0.000 0.207 88 R C 1.584 177.960 176.300 0.127 0.000 1.043 88 R CA 0.741 56.925 56.100 0.139 0.000 1.006 88 R CB -0.801 29.570 30.300 0.119 0.000 0.885 88 R HN 0.701 nan 8.270 nan 0.000 0.467 89 F N -1.183 118.751 119.950 -0.027 0.000 2.514 89 F HA 0.134 4.663 4.527 0.003 0.000 0.281 89 F C 1.318 176.979 175.800 -0.232 0.000 1.060 89 F CA 0.342 58.219 58.000 -0.205 0.000 1.397 89 F CB 0.103 38.865 39.000 -0.396 0.000 1.129 89 F HN -0.207 nan 8.300 nan 0.000 0.620 90 F N -0.170 120.024 119.950 0.406 0.000 2.743 90 F HA 0.067 4.596 4.527 0.003 0.000 0.297 90 F C 2.225 178.117 175.800 0.154 0.000 1.131 90 F CA 0.509 58.690 58.000 0.301 0.000 1.426 90 F CB -0.161 39.021 39.000 0.304 0.000 1.116 90 F HN -0.094 nan 8.300 nan 0.000 0.583 91 S N -0.846 115.004 115.700 0.250 0.000 2.404 91 S HA 0.065 4.537 4.470 0.003 0.000 0.223 91 S C -1.580 173.064 174.600 0.073 0.000 1.040 91 S CA 0.014 58.306 58.200 0.152 0.000 0.957 91 S CB -0.948 62.330 63.200 0.130 0.000 0.826 91 S HN 0.022 nan 8.310 nan 0.000 0.491 92 P HA 0.105 nan 4.420 nan 0.000 0.264 92 P C 0.026 177.311 177.300 -0.025 0.000 1.183 92 P CA 0.388 63.474 63.100 -0.023 0.000 0.763 92 P CB 0.420 32.073 31.700 -0.078 0.000 0.807 93 R N 2.217 122.695 120.500 -0.037 0.000 2.649 93 R HA 0.140 4.482 4.340 0.003 0.000 0.270 93 R C 1.555 177.794 176.300 -0.101 0.000 1.105 93 R CA -0.559 55.509 56.100 -0.053 0.000 1.193 93 R CB 0.288 30.553 30.300 -0.059 0.000 1.120 93 R HN 0.445 nan 8.270 nan 0.000 0.561 94 N N 1.550 120.155 118.700 -0.158 0.000 2.149 94 N HA -0.176 4.566 4.740 0.003 0.000 0.188 94 N C 1.208 176.524 175.510 -0.323 0.000 1.019 94 N CA 1.401 54.262 53.050 -0.315 0.000 0.857 94 N CB -0.094 37.952 38.487 -0.735 0.000 0.997 94 N HN 0.457 nan 8.380 nan 0.000 0.426 95 E N 0.387 120.433 120.200 -0.255 0.000 2.147 95 E HA -0.134 4.218 4.350 0.003 0.000 0.199 95 E C 1.754 178.287 176.600 -0.112 0.000 1.005 95 E CA 0.835 57.137 56.400 -0.163 0.000 0.810 95 E CB -0.193 29.445 29.700 -0.103 0.000 0.736 95 E HN 0.390 nan 8.360 nan 0.000 0.460 96 I N -0.816 119.689 120.570 -0.108 0.000 2.499 96 I HA 0.004 4.176 4.170 0.003 0.000 0.243 96 I C 0.636 176.686 176.117 -0.111 0.000 1.085 96 I CA 0.528 61.775 61.300 -0.089 0.000 1.422 96 I CB 0.067 38.023 38.000 -0.074 0.000 1.165 96 I HN -0.072 nan 8.210 nan 0.000 0.440 97 L N 1.237 122.375 121.223 -0.142 0.000 2.305 97 L HA 0.435 4.777 4.340 0.003 0.000 0.284 97 L C -0.435 176.329 176.870 -0.176 0.000 1.013 97 L CA -0.485 54.241 54.840 -0.191 0.000 0.819 97 L CB 1.174 43.064 42.059 -0.281 0.000 1.227 97 L HN 0.165 nan 8.230 nan 0.000 0.417 98 S N 2.525 118.132 115.700 -0.155 0.000 2.500 98 S HA 0.577 5.049 4.470 0.003 0.000 0.301 98 S C -2.267 172.235 174.600 -0.163 0.000 1.092 98 S CA -1.246 56.909 58.200 -0.076 0.000 1.030 98 S CB 2.329 65.561 63.200 0.052 0.000 1.031 98 S HN 0.382 nan 8.310 nan 0.000 0.483 99 P HA 0.092 nan 4.420 nan 0.000 0.228 99 P C 1.434 178.472 177.300 -0.436 0.000 1.166 99 P CA 0.086 62.866 63.100 -0.533 0.000 0.812 99 P CB 0.185 31.546 31.700 -0.565 0.000 0.857 100 R N 1.443 121.900 120.500 -0.071 0.000 2.115 100 R HA -0.177 4.165 4.340 0.003 0.000 0.239 100 R C 2.121 178.382 176.300 -0.065 0.000 1.133 100 R CA 2.262 58.347 56.100 -0.026 0.000 0.935 100 R CB -0.402 29.873 30.300 -0.042 0.000 0.853 100 R HN 0.126 nan 8.270 nan 0.000 0.433 101 E N -0.050 120.111 120.200 -0.065 0.000 2.153 101 E HA -0.123 4.229 4.350 0.003 0.000 0.194 101 E C 2.091 178.630 176.600 -0.100 0.000 0.988 101 E CA 1.056 57.421 56.400 -0.058 0.000 0.811 101 E CB -0.408 29.269 29.700 -0.039 0.000 0.746 101 E HN 0.285 nan 8.360 nan 0.000 0.466 102 V N 0.403 120.190 119.914 -0.212 0.000 2.719 102 V HA -0.153 3.969 4.120 0.003 0.000 0.252 102 V C 1.082 177.092 176.094 -0.140 0.000 1.065 102 V CA 1.045 63.193 62.300 -0.254 0.000 1.086 102 V CB -0.542 31.028 31.823 -0.421 0.000 0.700 102 V HN 0.163 nan 8.190 nan 0.000 0.467 103 Y N 0.098 120.274 120.300 -0.206 0.000 2.571 103 Y HA 0.162 4.714 4.550 0.004 0.000 0.275 103 Y C 2.326 178.174 175.900 -0.086 0.000 1.179 103 Y CA -0.169 57.799 58.100 -0.219 0.000 1.242 103 Y CB -0.963 37.177 38.460 -0.533 0.000 1.126 103 Y HN 0.270 nan 8.280 nan 0.000 0.524 104 T N -0.180 114.417 114.554 0.071 0.000 2.721 104 T HA -0.263 4.089 4.350 0.003 0.000 0.268 104 T C 2.084 176.803 174.700 0.031 0.000 1.038 104 T CA 1.935 64.067 62.100 0.054 0.000 1.145 104 T CB -0.478 68.400 68.868 0.016 0.000 0.858 104 T HN 0.592 nan 8.240 nan 0.000 0.459 105 I N -0.484 120.087 120.570 0.003 0.000 2.423 105 I HA -0.139 4.033 4.170 0.003 0.000 0.254 105 I C 2.083 178.133 176.117 -0.111 0.000 1.151 105 I CA 1.654 62.926 61.300 -0.046 0.000 1.421 105 I CB -0.358 37.609 38.000 -0.053 0.000 1.079 105 I HN 0.203 nan 8.210 nan 0.000 0.431 106 M N 1.619 121.150 119.600 -0.116 0.000 2.229 106 M HA -0.108 4.374 4.480 0.003 0.000 0.264 106 M C 2.496 178.624 176.300 -0.288 0.000 1.063 106 M CA 2.067 57.160 55.300 -0.346 0.000 1.114 106 M CB -2.110 30.377 32.600 -0.188 0.000 1.387 106 M HN 0.558 nan 8.290 nan 0.000 0.420 107 T N -0.456 114.082 114.554 -0.027 0.000 2.649 107 T HA -0.156 4.196 4.350 0.003 0.000 0.268 107 T C -0.763 173.920 174.700 -0.028 0.000 1.036 107 T CA 1.511 63.636 62.100 0.042 0.000 1.157 107 T CB -2.184 66.724 68.868 0.066 0.000 0.861 107 T HN 0.183 nan 8.240 nan 0.000 0.445 108 P HA 0.025 nan 4.420 nan 0.000 0.216 108 P C 1.821 179.039 177.300 -0.136 0.000 1.150 108 P CA 0.521 63.573 63.100 -0.081 0.000 0.837 108 P CB -0.228 31.422 31.700 -0.084 0.000 0.786 109 V N -1.600 118.142 119.914 -0.286 0.000 2.302 109 V HA -0.151 3.971 4.120 0.003 0.000 0.243 109 V C 2.155 178.096 176.094 -0.254 0.000 1.036 109 V CA 1.640 63.715 62.300 -0.377 0.000 1.020 109 V CB -1.265 30.112 31.823 -0.743 0.000 0.657 109 V HN 0.020 nan 8.190 nan 0.000 0.453 110 F N 0.522 120.402 119.950 -0.117 0.000 2.206 110 F HA 0.391 4.919 4.527 0.003 0.000 0.298 110 F C 1.307 177.061 175.800 -0.077 0.000 1.090 110 F CA 0.845 58.791 58.000 -0.090 0.000 1.323 110 F CB 0.006 38.962 39.000 -0.073 0.000 1.028 110 F HN 0.387 nan 8.300 nan 0.000 0.492 111 G N -0.746 108.130 108.800 0.126 0.000 2.316 111 G HA2 0.232 4.194 3.960 0.003 0.000 0.468 111 G HA3 0.232 4.194 3.960 0.003 0.000 0.468 111 G C -0.064 174.977 174.900 0.235 0.000 1.523 111 G CA -0.307 44.871 45.100 0.129 0.000 0.972 111 G HN 0.044 nan 8.290 nan 0.000 0.667 112 E N -0.807 119.574 120.200 0.300 0.000 2.472 112 E HA 0.354 4.706 4.350 0.003 0.000 0.200 112 E C 1.734 178.399 176.600 0.108 0.000 1.046 112 E CA 1.721 58.213 56.400 0.153 0.000 0.871 112 E CB 0.096 29.851 29.700 0.092 0.000 0.806 112 E HN 2.157 nan 8.360 nan 0.000 0.533 113 G N -0.120 108.779 108.800 0.165 0.000 4.424 113 G HA2 0.422 4.384 3.960 0.003 0.000 0.287 113 G HA3 0.422 4.384 3.960 0.003 0.000 0.287 113 G C 0.238 175.208 174.900 0.117 0.000 1.023 113 G CA 0.573 45.724 45.100 0.084 0.000 0.790 113 G HN 0.763 nan 8.290 nan 0.000 0.468 114 V N -0.931 119.068 119.914 0.141 0.000 3.345 114 V HA 0.894 5.016 4.120 0.003 0.000 0.308 114 V C 0.584 176.698 176.094 0.032 0.000 1.168 114 V CA -0.463 61.892 62.300 0.092 0.000 1.024 114 V CB 1.336 33.218 31.823 0.098 0.000 1.211 114 V HN 0.648 nan 8.190 nan 0.000 0.461 115 A N 0.985 123.747 122.820 -0.096 0.000 2.567 115 A HA 0.355 4.677 4.320 0.003 0.000 0.240 115 A C 0.244 177.709 177.584 -0.199 0.000 1.053 115 A CA 1.244 53.137 52.037 -0.240 0.000 0.755 115 A CB -1.580 17.136 19.000 -0.474 0.000 0.978 115 A HN 1.694 nan 8.150 nan 0.000 0.507 116 Y N -0.996 119.341 120.300 0.061 0.000 4.928 116 Y HA -0.327 4.225 4.550 0.003 0.000 0.272 116 Y C 1.452 177.370 175.900 0.030 0.000 0.889 116 Y CA 0.565 58.707 58.100 0.070 0.000 1.783 116 Y CB -1.665 36.915 38.460 0.201 0.000 1.218 116 Y HN 0.968 nan 8.280 nan 0.000 0.500 117 A N -0.341 122.565 122.820 0.145 0.000 2.508 117 A HA 0.778 5.100 4.320 0.003 0.000 0.250 117 A C 0.629 178.232 177.584 0.031 0.000 1.208 117 A CA 0.681 52.772 52.037 0.092 0.000 0.960 117 A CB 0.286 19.359 19.000 0.122 0.000 1.099 117 A HN 0.613 nan 8.150 nan 0.000 0.542 118 A N 0.406 123.225 122.820 -0.002 0.000 2.380 118 A HA 0.769 5.091 4.320 0.003 0.000 0.315 118 A C -3.131 174.397 177.584 -0.092 0.000 1.101 118 A CA -1.866 50.162 52.037 -0.015 0.000 0.771 118 A CB 0.714 19.736 19.000 0.036 0.000 1.287 118 A HN 0.036 nan 8.150 nan 0.000 0.436 119 P HA 0.084 nan 4.420 nan 0.000 0.266 119 P C -0.074 177.226 177.300 0.001 0.000 1.195 119 P CA 0.391 63.460 63.100 -0.051 0.000 0.768 119 P CB 0.127 31.852 31.700 0.041 0.000 0.838 120 Y N 3.868 124.227 120.300 0.099 0.000 2.207 120 Y HA -0.184 4.368 4.550 0.003 0.000 0.287 120 Y C -0.398 175.557 175.900 0.092 0.000 1.156 120 Y CA 1.934 60.100 58.100 0.111 0.000 1.182 120 Y CB -2.418 36.107 38.460 0.108 0.000 0.979 120 Y HN 0.512 nan 8.280 nan 0.000 0.521 121 P HA -0.192 nan 4.420 nan 0.000 0.215 121 P C 1.792 179.190 177.300 0.162 0.000 1.157 121 P CA 2.687 65.887 63.100 0.165 0.000 0.863 121 P CB -0.158 31.628 31.700 0.143 0.000 0.787 122 R N 0.231 120.839 120.500 0.180 0.000 2.062 122 R HA -0.036 4.306 4.340 0.003 0.000 0.231 122 R C 2.314 178.725 176.300 0.185 0.000 1.136 122 R CA 2.139 58.387 56.100 0.246 0.000 0.948 122 R CB -2.054 28.395 30.300 0.249 0.000 0.845 122 R HN 0.234 nan 8.270 nan 0.000 0.430 123 M N -0.020 119.653 119.600 0.122 0.000 2.255 123 M HA -0.315 4.167 4.480 0.003 0.000 0.260 123 M C 2.573 178.916 176.300 0.073 0.000 1.069 123 M CA 2.954 58.297 55.300 0.071 0.000 1.089 123 M CB -0.267 32.366 32.600 0.056 0.000 1.269 123 M HN 0.418 nan 8.290 nan 0.000 0.434 124 R N 0.311 120.871 120.500 0.101 0.000 2.113 124 R HA -0.244 4.098 4.340 0.003 0.000 0.244 124 R C 1.950 178.229 176.300 -0.035 0.000 1.142 124 R CA 2.597 58.724 56.100 0.045 0.000 0.953 124 R CB -0.734 29.598 30.300 0.052 0.000 0.860 124 R HN 0.639 nan 8.270 nan 0.000 0.438 125 E N -0.266 119.926 120.200 -0.015 0.000 2.049 125 E HA -0.298 4.054 4.350 0.003 0.000 0.198 125 E C 2.086 178.571 176.600 -0.193 0.000 1.007 125 E CA 1.985 58.296 56.400 -0.148 0.000 0.809 125 E CB -0.053 29.678 29.700 0.052 0.000 0.749 125 E HN 0.551 nan 8.360 nan 0.000 0.450 126 Q N 0.076 120.029 119.800 0.255 0.000 2.030 126 Q HA -0.190 4.152 4.340 0.003 0.000 0.204 126 Q C 2.505 178.674 176.000 0.283 0.000 0.986 126 Q CA 1.576 57.669 55.803 0.484 0.000 0.843 126 Q CB -0.231 28.613 28.738 0.177 0.000 0.904 126 Q HN 0.354 nan 8.270 nan 0.000 0.420 127 L N 0.998 122.253 121.223 0.053 0.000 2.129 127 L HA -0.247 4.095 4.340 0.003 0.000 0.212 127 L C 1.938 178.783 176.870 -0.042 0.000 1.087 127 L CA 0.754 55.590 54.840 -0.007 0.000 0.757 127 L CB -0.534 41.511 42.059 -0.024 0.000 0.896 127 L HN 0.276 nan 8.230 nan 0.000 0.434 128 N N -0.029 118.572 118.700 -0.165 0.000 2.106 128 N HA -0.147 4.595 4.740 0.003 0.000 0.188 128 N C 1.700 177.068 175.510 -0.237 0.000 1.029 128 N CA 1.326 54.222 53.050 -0.257 0.000 0.848 128 N CB -0.481 37.767 38.487 -0.399 0.000 1.007 128 N HN 0.203 nan 8.380 nan 0.000 0.423 129 F N 0.909 120.809 119.950 -0.082 0.000 2.063 129 F HA -0.201 4.327 4.527 0.003 0.000 0.298 129 F C 2.247 178.015 175.800 -0.053 0.000 1.109 129 F CA 0.618 58.571 58.000 -0.079 0.000 1.212 129 F CB -0.938 37.995 39.000 -0.112 0.000 0.973 129 F HN 0.033 nan 8.300 nan 0.000 0.480 130 L N 0.989 122.307 121.223 0.158 0.000 1.978 130 L HA -0.237 4.105 4.340 0.003 0.000 0.218 130 L C 2.475 179.371 176.870 0.043 0.000 1.075 130 L CA 2.092 56.975 54.840 0.071 0.000 0.767 130 L CB -1.447 40.632 42.059 0.033 0.000 0.890 130 L HN 0.123 nan 8.230 nan 0.000 0.434 131 A N -1.084 121.747 122.820 0.018 0.000 1.948 131 A HA -0.213 4.109 4.320 0.003 0.000 0.220 131 A C 2.026 179.619 177.584 0.015 0.000 1.177 131 A CA 1.787 53.831 52.037 0.012 0.000 0.636 131 A CB -0.635 18.355 19.000 -0.017 0.000 0.815 131 A HN 0.608 nan 8.150 nan 0.000 0.449 132 E N 0.015 120.218 120.200 0.006 0.000 2.472 132 E HA -0.100 4.252 4.350 0.003 0.000 0.200 132 E C 1.167 177.792 176.600 0.042 0.000 1.046 132 E CA 0.499 56.904 56.400 0.008 0.000 0.871 132 E CB -0.103 29.598 29.700 0.002 0.000 0.806 132 E HN 0.600 nan 8.360 nan 0.000 0.533 133 E N -0.105 120.135 120.200 0.066 0.000 2.478 133 E HA 0.044 4.396 4.350 0.003 0.000 0.194 133 E C 1.060 177.759 176.600 0.166 0.000 1.045 133 E CA 0.181 56.640 56.400 0.098 0.000 0.868 133 E CB 0.350 30.097 29.700 0.079 0.000 0.885 133 E HN 0.283 nan 8.360 nan 0.000 0.505 134 L N 0.842 122.158 121.223 0.156 0.000 3.062 134 L HA 0.187 4.529 4.340 0.003 0.000 0.255 134 L C 1.056 177.954 176.870 0.047 0.000 1.274 134 L CA -0.085 54.925 54.840 0.283 0.000 1.047 134 L CB 0.067 42.306 42.059 0.300 0.000 1.402 134 L HN -0.128 nan 8.230 nan 0.000 0.550 135 T N 0.044 114.596 114.554 -0.003 0.000 2.918 135 T HA -0.144 4.208 4.350 0.003 0.000 0.271 135 T C 1.549 176.098 174.700 -0.253 0.000 1.104 135 T CA 1.100 63.138 62.100 -0.104 0.000 1.114 135 T CB -0.197 68.627 68.868 -0.074 0.000 0.855 135 T HN 0.485 nan 8.240 nan 0.000 0.518 136 I N -0.972 119.343 120.570 -0.424 0.000 4.586 136 I HA -0.344 3.827 4.170 0.003 0.000 0.195 136 I C 1.697 177.562 176.117 -0.420 0.000 1.533 136 I CA 0.472 61.327 61.300 -0.741 0.000 1.320 136 I CB -1.941 35.643 38.000 -0.692 0.000 2.386 136 I HN 0.367 nan 8.210 nan 0.000 0.279 137 A N 0.414 123.077 122.820 -0.261 0.000 2.119 137 A HA -0.037 4.284 4.320 0.003 0.000 0.216 137 A C 2.147 179.601 177.584 -0.217 0.000 1.152 137 A CA 1.277 53.186 52.037 -0.214 0.000 0.708 137 A CB -0.100 18.821 19.000 -0.132 0.000 0.805 137 A HN 0.576 nan 8.150 nan 0.000 0.460 138 K N -1.109 119.177 120.400 -0.189 0.000 2.202 138 K HA 0.167 4.488 4.320 0.003 0.000 0.201 138 K C 1.341 177.558 176.600 -0.638 0.000 1.051 138 K CA 0.497 56.635 56.287 -0.249 0.000 0.977 138 K CB -0.295 32.186 32.500 -0.031 0.000 0.792 138 K HN 0.528 nan 8.250 nan 0.000 0.469 139 F N 2.831 122.286 119.950 -0.825 0.000 2.346 139 F HA -0.187 4.343 4.527 0.004 0.000 0.301 139 F C 2.271 177.745 175.800 -0.543 0.000 1.070 139 F CA 0.126 57.652 58.000 -0.790 0.000 1.407 139 F CB -0.117 38.824 39.000 -0.098 0.000 1.072 139 F HN 0.051 nan 8.300 nan 0.000 0.543 140 Q N 0.203 119.784 119.800 -0.364 0.000 2.217 140 Q HA -0.221 4.120 4.340 0.003 0.000 0.209 140 Q C 1.188 177.122 176.000 -0.109 0.000 0.988 140 Q CA 1.309 56.959 55.803 -0.255 0.000 0.878 140 Q CB -0.554 28.038 28.738 -0.243 0.000 0.909 140 Q HN 0.436 nan 8.270 nan 0.000 0.424 141 N N -1.042 117.569 118.700 -0.148 0.000 2.205 141 N HA 0.067 4.809 4.740 0.003 0.000 0.201 141 N C 0.840 176.475 175.510 0.209 0.000 1.128 141 N CA -0.013 53.049 53.050 0.020 0.000 0.867 141 N CB 0.216 38.727 38.487 0.040 0.000 0.996 141 N HN 0.090 nan 8.380 nan 0.000 0.503 142 F N 0.762 120.737 119.950 0.042 0.000 2.128 142 F HA 0.027 4.555 4.527 0.003 0.000 0.295 142 F C 2.336 178.120 175.800 -0.026 0.000 1.100 142 F CA 0.183 58.176 58.000 -0.011 0.000 1.260 142 F CB -1.059 37.874 39.000 -0.111 0.000 1.009 142 F HN -0.200 nan 8.300 nan 0.000 0.476 143 V N 1.399 121.428 119.914 0.191 0.000 2.231 143 V HA -0.259 3.863 4.120 0.003 0.000 0.248 143 V C -0.205 175.933 176.094 0.074 0.000 1.054 143 V CA 2.377 64.731 62.300 0.090 0.000 1.015 143 V CB -1.960 29.905 31.823 0.071 0.000 0.638 143 V HN 0.146 nan 8.190 nan 0.000 0.444 144 P HA -0.148 nan 4.420 nan 0.000 0.216 144 P C 1.617 178.971 177.300 0.090 0.000 1.150 144 P CA 2.060 65.202 63.100 0.071 0.000 0.837 144 P CB -0.146 31.586 31.700 0.053 0.000 0.786 145 A N -0.613 122.268 122.820 0.101 0.000 1.872 145 A HA -0.144 4.178 4.320 0.003 0.000 0.214 145 A C 2.202 179.838 177.584 0.087 0.000 1.187 145 A CA 1.307 53.407 52.037 0.106 0.000 0.614 145 A CB -1.573 17.494 19.000 0.110 0.000 0.826 145 A HN 0.078 nan 8.150 nan 0.000 0.442 146 I N -0.390 120.200 120.570 0.034 0.000 2.151 146 I HA -0.361 3.811 4.170 0.003 0.000 0.243 146 I C 2.778 178.889 176.117 -0.010 0.000 1.080 146 I CA 1.789 63.069 61.300 -0.032 0.000 1.339 146 I CB -0.498 37.455 38.000 -0.078 0.000 1.039 146 I HN 0.444 nan 8.210 nan 0.000 0.409 147 Q N -0.609 119.209 119.800 0.030 0.000 2.224 147 Q HA -0.248 4.094 4.340 0.003 0.000 0.203 147 Q C 2.121 178.157 176.000 0.061 0.000 0.970 147 Q CA 1.358 57.184 55.803 0.039 0.000 0.865 147 Q CB -0.199 28.573 28.738 0.056 0.000 0.922 147 Q HN 0.564 nan 8.270 nan 0.000 0.445 148 H N 0.805 119.872 119.070 -0.004 0.000 2.389 148 H HA -0.069 4.488 4.556 0.002 0.000 0.299 148 H C 1.713 177.032 175.328 -0.014 0.000 1.081 148 H CA 1.384 57.431 56.048 -0.001 0.000 1.345 148 H CB 0.421 30.187 29.762 0.007 0.000 1.393 148 H HN 0.109 nan 8.280 nan 0.000 0.520 149 E N -0.305 119.858 120.200 -0.062 0.000 2.122 149 E HA -0.048 4.303 4.350 0.003 0.000 0.190 149 E C 2.513 179.040 176.600 -0.122 0.000 0.977 149 E CA 0.782 57.109 56.400 -0.122 0.000 0.820 149 E CB -0.047 29.606 29.700 -0.078 0.000 0.770 149 E HN 0.350 nan 8.360 nan 0.000 0.462 150 V N 1.253 121.101 119.914 -0.111 0.000 2.307 150 V HA -0.211 3.911 4.120 0.003 0.000 0.245 150 V C 2.422 178.453 176.094 -0.104 0.000 1.045 150 V CA 1.642 63.864 62.300 -0.131 0.000 1.024 150 V CB -0.415 31.347 31.823 -0.102 0.000 0.651 150 V HN 0.128 nan 8.190 nan 0.000 0.449 151 R N -0.074 120.385 120.500 -0.069 0.000 2.096 151 R HA -0.173 4.169 4.340 0.003 0.000 0.235 151 R C 2.410 178.652 176.300 -0.097 0.000 1.127 151 R CA 1.667 57.739 56.100 -0.046 0.000 0.968 151 R CB -0.268 30.025 30.300 -0.013 0.000 0.861 151 R HN 0.481 nan 8.270 nan 0.000 0.440 152 K N 0.061 120.366 120.400 -0.157 0.000 2.025 152 K HA -0.163 4.159 4.320 0.003 0.000 0.207 152 K C 1.855 178.358 176.600 -0.161 0.000 1.049 152 K CA 1.388 57.568 56.287 -0.179 0.000 0.933 152 K CB -0.224 32.121 32.500 -0.258 0.000 0.714 152 K HN 0.056 nan 8.250 nan 0.000 0.438 153 F N 1.523 121.291 119.950 -0.303 0.000 2.069 153 F HA -0.252 4.280 4.527 0.008 0.000 0.298 153 F C 2.041 177.511 175.800 -0.550 0.000 1.113 153 F CA 1.902 59.675 58.000 -0.378 0.000 1.214 153 F CB -0.114 38.642 39.000 -0.406 0.000 0.978 153 F HN 0.022 nan 8.300 nan 0.000 0.474 154 M N 0.245 119.604 119.600 -0.402 0.000 2.080 154 M HA -0.193 4.289 4.480 0.003 0.000 0.260 154 M C 2.309 178.395 176.300 -0.356 0.000 1.068 154 M CA 1.828 56.697 55.300 -0.719 0.000 1.109 154 M CB -0.839 31.510 32.600 -0.418 0.000 1.342 154 M HN 0.294 nan 8.290 nan 0.000 0.405 155 A N -0.868 121.855 122.820 -0.162 0.000 2.248 155 A HA -0.094 4.228 4.320 0.003 0.000 0.210 155 A C 2.002 179.506 177.584 -0.134 0.000 1.174 155 A CA 1.137 53.132 52.037 -0.072 0.000 0.750 155 A CB -0.397 18.578 19.000 -0.041 0.000 0.780 155 A HN 0.396 nan 8.150 nan 0.000 0.478 156 E N -0.520 119.517 120.200 -0.272 0.000 2.364 156 E HA 0.057 4.409 4.350 0.003 0.000 0.203 156 E C 1.049 177.451 176.600 -0.329 0.000 0.888 156 E CA 0.382 56.614 56.400 -0.279 0.000 0.989 156 E CB 0.107 29.614 29.700 -0.322 0.000 0.985 156 E HN 0.689 nan 8.360 nan 0.000 0.499 157 N N -0.777 117.604 118.700 -0.531 0.000 2.397 157 N HA -0.002 4.740 4.740 0.003 0.000 0.190 157 N C 0.320 175.860 175.510 0.051 0.000 1.099 157 N CA 0.146 52.964 53.050 -0.387 0.000 0.876 157 N CB 0.416 38.418 38.487 -0.809 0.000 1.143 157 N HN 0.117 nan 8.380 nan 0.000 0.468 158 W N 3.679 124.764 121.300 -0.358 0.000 2.817 158 W HA 0.312 4.973 4.660 0.002 0.000 0.433 158 W C 1.424 177.914 176.519 -0.049 0.000 0.838 158 W CA -1.053 55.990 57.345 -0.503 0.000 2.356 158 W CB -0.536 28.165 29.460 -1.265 0.000 1.216 158 W HN 0.126 nan 8.180 nan 0.000 0.793 159 K N 0.307 120.839 120.400 0.220 0.000 2.001 159 K HA -0.219 4.103 4.320 0.003 0.000 0.214 159 K C 0.828 177.579 176.600 0.251 0.000 1.050 159 K CA 1.072 57.474 56.287 0.191 0.000 0.934 159 K CB -0.333 32.228 32.500 0.100 0.000 0.718 159 K HN -0.111 nan 8.250 nan 0.000 0.443 160 E N 1.185 121.550 120.200 0.275 0.000 2.458 160 E HA -0.092 4.260 4.350 0.003 0.000 0.264 160 E C 0.461 177.204 176.600 0.239 0.000 1.097 160 E CA 0.364 56.884 56.400 0.200 0.000 0.973 160 E CB 0.489 30.267 29.700 0.130 0.000 0.963 160 E HN 0.137 nan 8.360 nan 0.000 0.451 161 D N 1.280 121.747 120.400 0.111 0.000 2.263 161 D HA -0.042 4.600 4.640 0.003 0.000 0.208 161 D C 0.277 176.592 176.300 0.025 0.000 0.971 161 D CA 1.557 55.603 54.000 0.077 0.000 0.867 161 D CB 0.138 40.950 40.800 0.020 0.000 0.929 161 D HN 0.508 nan 8.370 nan 0.000 0.492 162 E N -1.102 119.043 120.200 -0.093 0.000 2.433 162 E HA 0.669 5.021 4.350 0.003 0.000 0.278 162 E C -0.093 176.140 176.600 -0.612 0.000 0.976 162 E CA -0.504 55.680 56.400 -0.359 0.000 0.793 162 E CB 1.836 31.398 29.700 -0.231 0.000 1.311 162 E HN 0.163 nan 8.360 nan 0.000 0.460 163 G N -1.314 106.917 108.800 -0.949 0.000 2.325 163 G HA2 0.540 4.502 3.960 0.003 0.000 0.297 163 G HA3 0.540 4.502 3.960 0.003 0.000 0.297 163 G C -1.637 172.903 174.900 -0.599 0.000 1.448 163 G CA 0.232 44.891 45.100 -0.735 0.000 0.838 163 G HN 1.211 nan 8.290 nan 0.000 0.579 164 V N 2.046 121.821 119.914 -0.232 0.000 2.448 164 V HA 0.755 4.876 4.120 0.003 0.000 0.295 164 V C 0.142 176.228 176.094 -0.013 0.000 1.025 164 V CA -0.687 61.542 62.300 -0.119 0.000 0.859 164 V CB 1.270 33.040 31.823 -0.089 0.000 0.988 164 V HN 1.021 nan 8.190 nan 0.000 0.431 165 I N 2.017 122.582 120.570 -0.008 0.000 3.042 165 I HA 0.607 4.779 4.170 0.003 0.000 0.310 165 I C -0.931 175.184 176.117 -0.004 0.000 1.117 165 I CA -0.891 60.424 61.300 0.025 0.000 1.003 165 I CB 2.422 40.434 38.000 0.019 0.000 1.228 165 I HN 0.560 nan 8.210 nan 0.000 0.443 166 N N 3.498 122.212 118.700 0.023 0.000 2.500 166 N HA 0.131 4.873 4.740 0.003 0.000 0.236 166 N C 0.658 176.156 175.510 -0.021 0.000 1.022 166 N CA -0.382 52.660 53.050 -0.013 0.000 0.935 166 N CB 0.631 39.113 38.487 -0.008 0.000 1.147 166 N HN 0.743 nan 8.380 nan 0.000 0.512 167 L N 4.773 125.949 121.223 -0.078 0.000 2.021 167 L HA -0.184 4.157 4.340 0.003 0.000 0.215 167 L C 1.880 178.680 176.870 -0.117 0.000 1.074 167 L CA 1.642 56.414 54.840 -0.114 0.000 0.760 167 L CB -0.853 41.089 42.059 -0.196 0.000 0.889 167 L HN 0.639 nan 8.230 nan 0.000 0.433 168 L N -0.556 120.581 121.223 -0.143 0.000 2.046 168 L HA -0.205 4.137 4.340 0.003 0.000 0.208 168 L C 2.417 179.224 176.870 -0.105 0.000 1.077 168 L CA 1.798 56.544 54.840 -0.156 0.000 0.747 168 L CB -0.639 41.313 42.059 -0.178 0.000 0.896 168 L HN 0.402 nan 8.230 nan 0.000 0.432 169 E N -0.897 119.268 120.200 -0.057 0.000 2.152 169 E HA -0.182 4.170 4.350 0.003 0.000 0.192 169 E C 1.551 178.143 176.600 -0.013 0.000 0.983 169 E CA 1.085 57.471 56.400 -0.023 0.000 0.818 169 E CB 0.005 29.715 29.700 0.017 0.000 0.758 169 E HN 0.549 nan 8.360 nan 0.000 0.467 170 D N -0.144 120.267 120.400 0.019 0.000 2.162 170 D HA -0.070 4.572 4.640 0.003 0.000 0.203 170 D C 1.862 177.971 176.300 -0.318 0.000 0.967 170 D CA 0.564 54.563 54.000 -0.002 0.000 0.840 170 D CB -0.294 40.709 40.800 0.339 0.000 0.972 170 D HN 0.172 nan 8.370 nan 0.000 0.482 171 C N 0.655 119.827 119.300 -0.213 0.000 2.440 171 C HA 0.012 4.474 4.460 0.003 0.000 0.278 171 C C 2.752 177.581 174.990 -0.267 0.000 1.295 171 C CA 0.907 59.771 59.018 -0.256 0.000 1.738 171 C CB -1.137 26.488 27.740 -0.192 0.000 1.987 171 C HN 0.435 nan 8.230 nan 0.000 0.492 172 G N 0.492 109.162 108.800 -0.217 0.000 2.442 172 G HA2 -0.072 3.890 3.960 0.003 0.000 0.219 172 G HA3 -0.072 3.890 3.960 0.003 0.000 0.219 172 G C 1.855 176.614 174.900 -0.236 0.000 1.141 172 G CA 1.097 46.069 45.100 -0.214 0.000 0.763 172 G HN 0.612 nan 8.290 nan 0.000 0.554 173 A N 0.432 123.102 122.820 -0.251 0.000 1.898 173 A HA 0.118 4.440 4.320 0.003 0.000 0.216 173 A C 2.462 179.824 177.584 -0.369 0.000 1.181 173 A CA 1.680 53.571 52.037 -0.244 0.000 0.620 173 A CB -0.322 18.602 19.000 -0.127 0.000 0.819 173 A HN 0.370 nan 8.150 nan 0.000 0.442 174 M N -0.491 118.767 119.600 -0.570 0.000 2.086 174 M HA -0.119 4.363 4.480 0.003 0.000 0.261 174 M C 1.982 178.087 176.300 -0.324 0.000 1.067 174 M CA 1.196 56.190 55.300 -0.510 0.000 1.116 174 M CB -0.430 31.833 32.600 -0.562 0.000 1.348 174 M HN 0.316 nan 8.290 nan 0.000 0.407 175 I N 0.252 120.648 120.570 -0.291 0.000 2.069 175 I HA -0.310 3.861 4.170 0.003 0.000 0.237 175 I C 2.504 178.473 176.117 -0.246 0.000 1.053 175 I CA 1.715 62.870 61.300 -0.241 0.000 1.311 175 I CB -1.218 36.649 38.000 -0.221 0.000 1.030 175 I HN 0.276 nan 8.210 nan 0.000 0.398 176 I N 1.648 122.060 120.570 -0.263 0.000 2.127 176 I HA -0.316 3.855 4.170 0.003 0.000 0.241 176 I C 2.182 178.130 176.117 -0.283 0.000 1.075 176 I CA 1.719 62.841 61.300 -0.297 0.000 1.334 176 I CB -0.753 37.087 38.000 -0.267 0.000 1.040 176 I HN 0.243 nan 8.210 nan 0.000 0.405 177 N N -0.221 118.349 118.700 -0.217 0.000 2.061 177 N HA -0.210 4.532 4.740 0.003 0.000 0.193 177 N C 2.010 177.414 175.510 -0.177 0.000 1.030 177 N CA 2.041 54.990 53.050 -0.167 0.000 0.856 177 N CB -0.975 37.439 38.487 -0.123 0.000 1.023 177 N HN 0.439 nan 8.380 nan 0.000 0.424 178 T N -0.109 114.328 114.554 -0.195 0.000 2.777 178 T HA 0.045 4.397 4.350 0.003 0.000 0.266 178 T C 1.779 176.364 174.700 -0.193 0.000 1.040 178 T CA 1.281 63.275 62.100 -0.177 0.000 1.141 178 T CB -0.303 68.448 68.868 -0.195 0.000 0.868 178 T HN 0.303 nan 8.240 nan 0.000 0.444 179 A N 0.020 122.709 122.820 -0.219 0.000 1.933 179 A HA -0.076 4.246 4.320 0.003 0.000 0.218 179 A C 2.711 180.082 177.584 -0.354 0.000 1.175 179 A CA 1.680 53.593 52.037 -0.208 0.000 0.628 179 A CB -1.179 17.690 19.000 -0.219 0.000 0.814 179 A HN 0.698 nan 8.150 nan 0.000 0.444 180 C N -1.417 117.611 119.300 -0.452 0.000 2.435 180 C HA -0.033 4.429 4.460 0.003 0.000 0.279 180 C C 2.640 177.501 174.990 -0.214 0.000 1.321 180 C CA 1.274 59.949 59.018 -0.571 0.000 1.752 180 C CB -1.057 26.357 27.740 -0.544 0.000 1.959 180 C HN 0.725 nan 8.230 nan 0.000 0.500 181 Q N -0.693 119.023 119.800 -0.141 0.000 2.488 181 Q HA -0.019 4.323 4.340 0.003 0.000 0.211 181 Q C 1.756 177.739 176.000 -0.029 0.000 0.967 181 Q CA 1.167 56.950 55.803 -0.033 0.000 0.926 181 Q CB -0.289 28.448 28.738 -0.001 0.000 0.992 181 Q HN 0.714 nan 8.270 nan 0.000 0.506 182 C N -1.970 117.248 119.300 -0.136 0.000 2.563 182 C HA 0.291 4.753 4.460 0.003 0.000 0.346 182 C C 1.857 176.769 174.990 -0.130 0.000 1.334 182 C CA -0.127 58.735 59.018 -0.260 0.000 1.938 182 C CB -0.123 27.163 27.740 -0.757 0.000 2.445 182 C HN 0.478 nan 8.230 nan 0.000 0.541 183 L N -1.585 119.585 121.223 -0.089 0.000 2.537 183 L HA 0.319 4.661 4.340 0.003 0.000 0.224 183 L C 0.147 177.233 176.870 0.360 0.000 1.065 183 L CA 0.423 55.316 54.840 0.087 0.000 0.860 183 L CB -0.148 41.913 42.059 0.002 0.000 1.086 183 L HN 0.216 nan 8.230 nan 0.000 0.482 184 F N 0.938 120.876 119.950 -0.020 0.000 2.404 184 F HA 0.402 4.931 4.527 0.003 0.000 0.345 184 F C 1.307 177.128 175.800 0.035 0.000 1.110 184 F CA -1.019 56.994 58.000 0.022 0.000 1.130 184 F CB 1.170 40.194 39.000 0.040 0.000 1.129 184 F HN -0.103 nan 8.300 nan 0.000 0.500 185 G N 1.836 110.731 108.800 0.158 0.000 2.667 185 G HA2 -0.009 3.953 3.960 0.003 0.000 0.250 185 G HA3 -0.009 3.953 3.960 0.003 0.000 0.250 185 G C 0.710 175.675 174.900 0.109 0.000 1.212 185 G CA -0.354 44.808 45.100 0.104 0.000 0.874 185 G HN 0.858 nan 8.290 nan 0.000 0.561 186 E N -0.102 120.147 120.200 0.081 0.000 2.085 186 E HA -0.216 4.136 4.350 0.003 0.000 0.194 186 E C 1.921 178.562 176.600 0.068 0.000 0.994 186 E CA 1.709 58.154 56.400 0.075 0.000 0.801 186 E CB -0.032 29.700 29.700 0.054 0.000 0.743 186 E HN 0.619 nan 8.360 nan 0.000 0.453 187 D N 0.936 121.365 120.400 0.048 0.000 2.178 187 D HA -0.207 4.435 4.640 0.003 0.000 0.201 187 D C 2.136 178.459 176.300 0.040 0.000 0.980 187 D CA 0.670 54.691 54.000 0.036 0.000 0.842 187 D CB -0.547 40.264 40.800 0.019 0.000 0.948 187 D HN 0.307 nan 8.370 nan 0.000 0.472 188 L N 0.465 121.712 121.223 0.040 0.000 2.072 188 L HA 0.075 4.417 4.340 0.003 0.000 0.205 188 L C 2.408 179.355 176.870 0.128 0.000 1.079 188 L CA 1.405 56.265 54.840 0.033 0.000 0.752 188 L CB -0.613 41.406 42.059 -0.067 0.000 0.906 188 L HN -0.203 nan 8.230 nan 0.000 0.436 189 R N -0.356 120.252 120.500 0.179 0.000 2.120 189 R HA -0.131 4.211 4.340 0.003 0.000 0.234 189 R C 2.239 178.626 176.300 0.144 0.000 1.123 189 R CA 1.443 57.668 56.100 0.210 0.000 0.975 189 R CB -0.202 30.208 30.300 0.183 0.000 0.866 189 R HN 0.377 nan 8.270 nan 0.000 0.446 190 K N -0.280 120.181 120.400 0.103 0.000 2.057 190 K HA -0.066 4.256 4.320 0.003 0.000 0.207 190 K C 2.030 178.674 176.600 0.074 0.000 1.049 190 K CA 0.976 57.307 56.287 0.075 0.000 0.931 190 K CB 0.097 32.629 32.500 0.053 0.000 0.714 190 K HN 0.015 nan 8.250 nan 0.000 0.440 191 R N 0.094 120.641 120.500 0.079 0.000 2.127 191 R HA 0.091 4.433 4.340 0.003 0.000 0.217 191 R C 0.287 176.664 176.300 0.128 0.000 1.074 191 R CA 0.412 56.556 56.100 0.074 0.000 0.991 191 R CB -0.104 30.224 30.300 0.047 0.000 0.895 191 R HN 0.066 nan 8.270 nan 0.000 0.450 192 L N 2.212 123.541 121.223 0.178 0.000 2.471 192 L HA 0.285 4.627 4.340 0.003 0.000 0.263 192 L C -1.154 175.899 176.870 0.305 0.000 0.985 192 L CA -0.858 54.144 54.840 0.270 0.000 0.868 192 L CB 1.135 43.322 42.059 0.213 0.000 1.203 192 L HN 0.033 nan 8.230 nan 0.000 0.429 193 N N 3.623 122.488 118.700 0.274 0.000 2.458 193 N HA 0.597 5.339 4.740 0.003 0.000 0.271 193 N C 0.924 176.567 175.510 0.222 0.000 1.210 193 N CA -0.143 53.033 53.050 0.211 0.000 0.978 193 N CB 0.772 39.345 38.487 0.144 0.000 1.206 193 N HN 0.465 nan 8.380 nan 0.000 0.536 194 A N 0.429 123.319 122.820 0.116 0.000 1.858 194 A HA -0.205 4.117 4.320 0.003 0.000 0.216 194 A C 2.127 179.768 177.584 0.094 0.000 1.190 194 A CA 1.778 53.842 52.037 0.044 0.000 0.617 194 A CB -0.950 18.017 19.000 -0.056 0.000 0.827 194 A HN 0.801 nan 8.150 nan 0.000 0.443 195 R N -1.409 119.147 120.500 0.094 0.000 2.119 195 R HA -0.292 4.050 4.340 0.003 0.000 0.246 195 R C 2.200 178.601 176.300 0.168 0.000 1.146 195 R CA 2.359 58.521 56.100 0.103 0.000 0.962 195 R CB -0.470 29.884 30.300 0.090 0.000 0.863 195 R HN 0.751 nan 8.270 nan 0.000 0.442 196 H N -0.681 118.445 119.070 0.094 0.000 2.372 196 H HA -0.100 4.458 4.556 0.003 0.000 0.301 196 H C 1.573 176.985 175.328 0.141 0.000 1.065 196 H CA 1.698 57.801 56.048 0.092 0.000 1.364 196 H CB -0.447 29.359 29.762 0.072 0.000 1.406 196 H HN 0.219 nan 8.280 nan 0.000 0.521 197 F N 1.179 121.073 119.950 -0.093 0.000 2.126 197 F HA -0.099 4.429 4.527 0.002 0.000 0.299 197 F C 2.517 178.259 175.800 -0.097 0.000 1.096 197 F CA 1.431 59.352 58.000 -0.132 0.000 1.255 197 F CB -1.077 37.903 39.000 -0.034 0.000 0.997 197 F HN 0.278 nan 8.300 nan 0.000 0.479 198 A N -0.269 122.700 122.820 0.248 0.000 1.940 198 A HA -0.258 4.064 4.320 0.003 0.000 0.219 198 A C 2.172 179.819 177.584 0.105 0.000 1.176 198 A CA 1.866 53.975 52.037 0.121 0.000 0.631 198 A CB -0.863 18.149 19.000 0.020 0.000 0.814 198 A HN 0.579 nan 8.150 nan 0.000 0.446 199 Q N -0.584 119.268 119.800 0.087 0.000 2.124 199 Q HA -0.104 4.238 4.340 0.003 0.000 0.202 199 Q C 2.090 178.116 176.000 0.042 0.000 0.977 199 Q CA 1.401 57.246 55.803 0.070 0.000 0.850 199 Q CB -0.304 28.498 28.738 0.106 0.000 0.901 199 Q HN 0.711 nan 8.270 nan 0.000 0.429 200 L N 0.154 121.364 121.223 -0.022 0.000 2.005 200 L HA -0.219 4.123 4.340 0.003 0.000 0.207 200 L C 2.336 179.237 176.870 0.051 0.000 1.072 200 L CA 0.975 55.779 54.840 -0.060 0.000 0.744 200 L CB -0.568 41.333 42.059 -0.263 0.000 0.895 200 L HN 0.260 nan 8.230 nan 0.000 0.433 201 L N -0.580 120.742 121.223 0.165 0.000 1.978 201 L HA -0.317 4.025 4.340 0.003 0.000 0.218 201 L C 2.915 179.897 176.870 0.186 0.000 1.075 201 L CA 1.799 56.786 54.840 0.245 0.000 0.767 201 L CB -0.853 41.368 42.059 0.269 0.000 0.890 201 L HN 0.329 nan 8.230 nan 0.000 0.434 202 S N -0.199 115.582 115.700 0.135 0.000 2.372 202 S HA -0.288 4.183 4.470 0.003 0.000 0.227 202 S C 2.056 176.715 174.600 0.098 0.000 1.044 202 S CA 1.881 60.152 58.200 0.117 0.000 1.050 202 S CB -0.194 63.057 63.200 0.085 0.000 0.901 202 S HN 0.308 nan 8.310 nan 0.000 0.447 203 K N 0.503 120.948 120.400 0.074 0.000 2.063 203 K HA -0.140 4.182 4.320 0.003 0.000 0.208 203 K C 2.374 179.003 176.600 0.048 0.000 1.048 203 K CA 1.984 58.301 56.287 0.051 0.000 0.928 203 K CB -0.314 32.206 32.500 0.032 0.000 0.713 203 K HN 0.715 nan 8.250 nan 0.000 0.442 204 M N -0.370 119.266 119.600 0.060 0.000 2.357 204 M HA -0.005 4.477 4.480 0.003 0.000 0.266 204 M C 1.924 178.261 176.300 0.062 0.000 1.095 204 M CA 1.374 56.696 55.300 0.037 0.000 1.156 204 M CB -0.570 32.037 32.600 0.012 0.000 1.365 204 M HN 0.004 nan 8.290 nan 0.000 0.447 205 E N 1.408 121.710 120.200 0.169 0.000 2.204 205 E HA -0.088 4.264 4.350 0.003 0.000 0.195 205 E C 1.677 178.370 176.600 0.156 0.000 0.990 205 E CA 1.642 58.213 56.400 0.284 0.000 0.821 205 E CB -0.288 29.718 29.700 0.510 0.000 0.750 205 E HN 0.461 nan 8.360 nan 0.000 0.477 206 S N 0.660 116.422 115.700 0.103 0.000 2.402 206 S HA -0.145 4.327 4.470 0.003 0.000 0.229 206 S C 1.871 176.494 174.600 0.038 0.000 1.021 206 S CA 0.934 59.171 58.200 0.062 0.000 0.974 206 S CB -0.289 62.941 63.200 0.051 0.000 0.800 206 S HN 0.455 nan 8.310 nan 0.000 0.484 207 S N 0.712 116.428 115.700 0.027 0.000 2.484 207 S HA -0.048 4.424 4.470 0.003 0.000 0.250 207 S C 0.442 175.039 174.600 -0.004 0.000 0.995 207 S CA 0.468 58.670 58.200 0.004 0.000 0.967 207 S CB -0.579 62.612 63.200 -0.015 0.000 0.752 207 S HN 0.360 nan 8.310 nan 0.000 0.517 208 L N 1.805 123.032 121.223 0.007 0.000 2.276 208 L HA 0.458 4.800 4.340 0.003 0.000 0.286 208 L C -0.815 176.064 176.870 0.013 0.000 1.061 208 L CA -0.688 54.151 54.840 -0.001 0.000 0.807 208 L CB 1.229 43.295 42.059 0.012 0.000 1.177 208 L HN 0.130 nan 8.230 nan 0.000 0.429 209 I N 5.711 126.286 120.570 0.008 0.000 2.328 209 I HA 0.272 4.444 4.170 0.003 0.000 0.287 209 I C -1.518 174.615 176.117 0.028 0.000 1.012 209 I CA -1.647 59.668 61.300 0.024 0.000 1.195 209 I CB 1.333 39.348 38.000 0.024 0.000 1.350 209 I HN 0.345 nan 8.210 nan 0.000 0.464 210 P HA -0.236 nan 4.420 nan 0.000 0.216 210 P C 1.561 178.898 177.300 0.061 0.000 1.153 210 P CA 1.424 64.560 63.100 0.059 0.000 0.858 210 P CB 0.254 32.024 31.700 0.116 0.000 0.789 211 A N 0.133 123.022 122.820 0.115 0.000 1.948 211 A HA -0.201 4.121 4.320 0.003 0.000 0.220 211 A C 2.358 180.007 177.584 0.109 0.000 1.177 211 A CA 2.319 54.459 52.037 0.171 0.000 0.636 211 A CB -1.639 17.450 19.000 0.148 0.000 0.815 211 A HN 0.211 nan 8.150 nan 0.000 0.449 212 A N -0.435 122.410 122.820 0.041 0.000 1.927 212 A HA -0.149 4.173 4.320 0.003 0.000 0.220 212 A C 2.192 179.750 177.584 -0.043 0.000 1.185 212 A CA 2.079 54.122 52.037 0.011 0.000 0.639 212 A CB -1.246 17.752 19.000 -0.004 0.000 0.820 212 A HN 0.573 nan 8.150 nan 0.000 0.451 213 V N -1.440 118.383 119.914 -0.152 0.000 2.363 213 V HA -0.355 3.767 4.120 0.003 0.000 0.254 213 V C 2.257 178.139 176.094 -0.353 0.000 1.074 213 V CA 2.563 64.675 62.300 -0.313 0.000 1.069 213 V CB -0.931 30.571 31.823 -0.535 0.000 0.659 213 V HN 0.659 nan 8.190 nan 0.000 0.455 214 F N -1.872 118.084 119.950 0.011 0.000 2.530 214 F HA 0.296 4.824 4.527 0.003 0.000 0.292 214 F C 1.147 176.944 175.800 -0.005 0.000 1.109 214 F CA 0.268 58.263 58.000 -0.009 0.000 1.450 214 F CB 0.088 39.073 39.000 -0.026 0.000 1.114 214 F HN 0.058 nan 8.300 nan 0.000 0.560 215 M N 1.269 120.963 119.600 0.157 0.000 1.999 215 M HA 0.354 4.836 4.480 0.003 0.000 0.299 215 M C -2.642 173.690 176.300 0.053 0.000 0.900 215 M CA -1.845 53.514 55.300 0.099 0.000 0.904 215 M CB 1.336 33.998 32.600 0.104 0.000 1.477 215 M HN -0.278 nan 8.290 nan 0.000 0.403 222 P HA 0.423 nan 4.420 nan 0.000 0.205 222 P C -0.680 176.622 177.300 0.003 0.000 1.858 222 P CA -0.371 62.731 63.100 0.003 0.000 0.998 222 P CB 0.278 31.980 31.700 0.003 0.000 1.875 223 L N 2.093 123.318 121.223 0.003 0.000 2.421 223 L HA 0.334 4.676 4.340 0.003 0.000 0.263 223 L C -0.925 175.947 176.870 0.004 0.000 1.122 223 L CA -2.102 52.740 54.840 0.004 0.000 0.804 223 L CB -0.176 41.886 42.059 0.005 0.000 1.150 223 L HN -0.057 nan 8.230 nan 0.000 0.457 224 P HA -0.193 nan 4.420 nan 0.000 0.218 224 P C 1.138 178.441 177.300 0.006 0.000 1.146 224 P CA 1.055 64.158 63.100 0.006 0.000 0.820 224 P CB 0.218 31.921 31.700 0.006 0.000 0.778 225 Q N -0.934 118.870 119.800 0.006 0.000 2.124 225 Q HA -0.122 4.220 4.340 0.003 0.000 0.202 225 Q C 2.302 178.304 176.000 0.003 0.000 0.977 225 Q CA 1.479 57.286 55.803 0.007 0.000 0.850 225 Q CB -1.205 27.538 28.738 0.008 0.000 0.901 225 Q HN 0.257 nan 8.270 nan 0.000 0.429 226 S N 0.497 116.197 115.700 -0.001 0.000 2.343 226 S HA -0.156 4.316 4.470 0.003 0.000 0.219 226 S C 2.004 176.601 174.600 -0.005 0.000 1.033 226 S CA 1.380 59.576 58.200 -0.006 0.000 1.014 226 S CB -0.215 62.981 63.200 -0.005 0.000 0.915 226 S HN 0.431 nan 8.310 nan 0.000 0.435 227 A N 2.258 125.077 122.820 -0.001 0.000 1.869 227 A HA -0.212 4.110 4.320 0.003 0.000 0.218 227 A C 2.203 179.787 177.584 0.000 0.000 1.203 227 A CA 1.963 54.000 52.037 0.000 0.000 0.638 227 A CB -0.928 18.074 19.000 0.002 0.000 0.831 227 A HN 0.662 nan 8.150 nan 0.000 0.450 228 R N -1.273 119.229 120.500 0.003 0.000 2.117 228 R HA -0.218 4.124 4.340 0.003 0.000 0.243 228 R C 2.373 178.674 176.300 0.001 0.000 1.143 228 R CA 1.519 57.622 56.100 0.006 0.000 0.968 228 R CB -1.136 29.171 30.300 0.012 0.000 0.863 228 R HN 0.720 nan 8.270 nan 0.000 0.444 229 C N 0.818 120.115 119.300 -0.004 0.000 2.453 229 C HA -0.074 4.388 4.460 0.003 0.000 0.277 229 C C 2.613 177.590 174.990 -0.022 0.000 1.262 229 C CA 0.787 59.797 59.018 -0.013 0.000 1.718 229 C CB -0.625 27.101 27.740 -0.023 0.000 2.031 229 C HN 0.405 nan 8.230 nan 0.000 0.480 230 R N 0.889 121.378 120.500 -0.018 0.000 2.070 230 R HA -0.120 4.222 4.340 0.003 0.000 0.232 230 R C 2.169 178.458 176.300 -0.019 0.000 1.138 230 R CA 2.095 58.184 56.100 -0.018 0.000 0.936 230 R CB -0.597 29.697 30.300 -0.009 0.000 0.839 230 R HN 0.645 nan 8.270 nan 0.000 0.429 231 E N 0.944 121.137 120.200 -0.012 0.000 2.065 231 E HA -0.287 4.065 4.350 0.003 0.000 0.201 231 E C 2.155 178.743 176.600 -0.021 0.000 1.016 231 E CA 1.541 57.935 56.400 -0.010 0.000 0.818 231 E CB -0.322 29.376 29.700 -0.002 0.000 0.749 231 E HN 0.442 nan 8.360 nan 0.000 0.453 232 A N 1.430 124.236 122.820 -0.023 0.000 1.883 232 A HA -0.235 4.087 4.320 0.003 0.000 0.217 232 A C 2.164 179.704 177.584 -0.072 0.000 1.186 232 A CA 1.763 53.775 52.037 -0.042 0.000 0.624 232 A CB -0.515 18.468 19.000 -0.030 0.000 0.822 232 A HN 0.109 nan 8.150 nan 0.000 0.444 233 R N -0.653 119.811 120.500 -0.061 0.000 2.115 233 R HA -0.018 4.324 4.340 0.003 0.000 0.226 233 R C 2.303 178.556 176.300 -0.079 0.000 1.100 233 R CA 1.192 57.246 56.100 -0.077 0.000 0.980 233 R CB -0.330 29.927 30.300 -0.071 0.000 0.875 233 R HN 0.466 nan 8.270 nan 0.000 0.445 234 A N 1.097 123.884 122.820 -0.055 0.000 1.855 234 A HA -0.221 4.101 4.320 0.003 0.000 0.215 234 A C 1.980 179.538 177.584 -0.044 0.000 1.191 234 A CA 1.585 53.597 52.037 -0.042 0.000 0.613 234 A CB -0.664 18.323 19.000 -0.022 0.000 0.829 234 A HN 0.557 nan 8.150 nan 0.000 0.442 235 E N -0.564 119.611 120.200 -0.041 0.000 2.048 235 E HA -0.283 4.069 4.350 0.003 0.000 0.202 235 E C 1.894 178.456 176.600 -0.064 0.000 1.021 235 E CA 1.804 58.184 56.400 -0.035 0.000 0.825 235 E CB -0.325 29.363 29.700 -0.021 0.000 0.756 235 E HN 0.389 nan 8.360 nan 0.000 0.454 236 L N 1.256 122.408 121.223 -0.118 0.000 2.043 236 L HA -0.272 4.070 4.340 0.003 0.000 0.212 236 L C 2.496 179.296 176.870 -0.117 0.000 1.075 236 L CA 2.404 57.142 54.840 -0.170 0.000 0.752 236 L CB -0.944 40.970 42.059 -0.241 0.000 0.891 236 L HN 0.284 nan 8.230 nan 0.000 0.432 237 Q N 0.099 119.844 119.800 -0.092 0.000 1.956 237 Q HA -0.302 4.040 4.340 0.003 0.000 0.208 237 Q C 2.378 178.348 176.000 -0.050 0.000 0.998 237 Q CA 2.696 58.458 55.803 -0.069 0.000 0.855 237 Q CB -0.453 28.251 28.738 -0.056 0.000 0.928 237 Q HN 0.503 nan 8.270 nan 0.000 0.418 238 K N -0.188 120.190 120.400 -0.037 0.000 2.049 238 K HA -0.262 4.060 4.320 0.003 0.000 0.219 238 K C 2.054 178.637 176.600 -0.028 0.000 1.056 238 K CA 2.274 58.547 56.287 -0.024 0.000 0.946 238 K CB -0.556 31.934 32.500 -0.016 0.000 0.723 238 K HN 0.388 nan 8.250 nan 0.000 0.453 239 I N 1.170 121.720 120.570 -0.033 0.000 2.091 239 I HA -0.359 3.812 4.170 0.003 0.000 0.239 239 I C 2.435 178.524 176.117 -0.046 0.000 1.061 239 I CA 1.526 62.808 61.300 -0.031 0.000 1.317 239 I CB -0.432 37.550 38.000 -0.030 0.000 1.031 239 I HN 0.265 nan 8.210 nan 0.000 0.401 240 L N 0.572 121.754 121.223 -0.069 0.000 2.197 240 L HA -0.211 4.131 4.340 0.003 0.000 0.215 240 L C 2.588 179.425 176.870 -0.055 0.000 1.095 240 L CA 1.485 56.278 54.840 -0.079 0.000 0.764 240 L CB -1.158 40.844 42.059 -0.094 0.000 0.897 240 L HN 0.408 nan 8.230 nan 0.000 0.436 241 G N -0.628 108.148 108.800 -0.041 0.000 2.394 241 G HA2 -0.192 3.770 3.960 0.003 0.000 0.215 241 G HA3 -0.192 3.770 3.960 0.003 0.000 0.215 241 G C 1.439 176.325 174.900 -0.024 0.000 1.165 241 G CA 0.368 45.452 45.100 -0.028 0.000 0.784 241 G HN 0.396 nan 8.290 nan 0.000 0.535 242 E N -0.208 119.979 120.200 -0.022 0.000 2.047 242 E HA -0.084 4.268 4.350 0.003 0.000 0.191 242 E C 2.454 179.043 176.600 -0.018 0.000 0.987 242 E CA 0.571 56.961 56.400 -0.016 0.000 0.799 242 E CB -0.092 29.601 29.700 -0.012 0.000 0.752 242 E HN 0.330 nan 8.360 nan 0.000 0.449 243 I N 1.165 121.719 120.570 -0.026 0.000 2.127 243 I HA -0.291 3.880 4.170 0.003 0.000 0.241 243 I C 2.213 178.314 176.117 -0.027 0.000 1.075 243 I CA 1.332 62.615 61.300 -0.028 0.000 1.334 243 I CB -0.412 37.561 38.000 -0.045 0.000 1.040 243 I HN 0.124 nan 8.210 nan 0.000 0.405 244 I N -0.641 119.909 120.570 -0.033 0.000 2.151 244 I HA -0.325 3.847 4.170 0.003 0.000 0.243 244 I C 2.513 178.619 176.117 -0.019 0.000 1.080 244 I CA 1.200 62.483 61.300 -0.028 0.000 1.339 244 I CB -0.602 37.380 38.000 -0.030 0.000 1.039 244 I HN 0.028 nan 8.210 nan 0.000 0.409 245 V N 1.129 121.033 119.914 -0.016 0.000 2.332 245 V HA -0.342 3.780 4.120 0.003 0.000 0.248 245 V C 2.707 178.796 176.094 -0.009 0.000 1.055 245 V CA 2.158 64.451 62.300 -0.012 0.000 1.038 245 V CB -1.018 30.799 31.823 -0.010 0.000 0.651 245 V HN 0.544 nan 8.190 nan 0.000 0.450 246 A N -0.658 122.156 122.820 -0.010 0.000 1.969 246 A HA -0.181 4.141 4.320 0.003 0.000 0.218 246 A C 2.387 179.968 177.584 -0.006 0.000 1.169 246 A CA 1.517 53.550 52.037 -0.007 0.000 0.635 246 A CB -0.421 18.576 19.000 -0.006 0.000 0.810 246 A HN 0.504 nan 8.150 nan 0.000 0.445 247 R N -0.506 119.988 120.500 -0.009 0.000 2.075 247 R HA -0.052 4.290 4.340 0.003 0.000 0.226 247 R C 1.935 178.231 176.300 -0.007 0.000 1.114 247 R CA 1.382 57.477 56.100 -0.008 0.000 0.972 247 R CB -0.217 30.076 30.300 -0.012 0.000 0.869 247 R HN 0.649 nan 8.270 nan 0.000 0.437 248 E N 0.460 120.655 120.200 -0.008 0.000 2.208 248 E HA -0.119 4.233 4.350 0.003 0.000 0.193 248 E C 1.721 178.318 176.600 -0.004 0.000 0.988 248 E CA 0.748 57.144 56.400 -0.006 0.000 0.828 248 E CB 0.168 29.863 29.700 -0.007 0.000 0.763 248 E HN 0.242 nan 8.360 nan 0.000 0.478 249 K N 0.736 121.134 120.400 -0.004 0.000 2.155 249 K HA -0.042 4.280 4.320 0.003 0.000 0.203 249 K C 1.203 177.802 176.600 -0.002 0.000 1.052 249 K CA 0.760 57.046 56.287 -0.003 0.000 0.948 249 K CB -0.108 32.391 32.500 -0.003 0.000 0.728 249 K HN 0.131 nan 8.250 nan 0.000 0.448 250 E N 1.973 122.172 120.200 -0.002 0.000 2.392 250 E HA 0.304 4.656 4.350 0.003 0.000 0.264 250 E C -0.216 176.384 176.600 -0.000 0.000 1.024 250 E CA 0.336 56.736 56.400 -0.000 0.000 0.903 250 E CB 0.029 29.730 29.700 0.000 0.000 0.963 250 E HN 0.387 nan 8.360 nan 0.000 0.432 251 E N -0.923 119.277 120.200 0.001 0.000 2.331 251 E HA 0.721 5.073 4.350 0.003 0.000 0.275 251 E C -0.041 176.560 176.600 0.002 0.000 0.895 251 E CA -0.107 56.294 56.400 0.001 0.000 0.753 251 E CB 1.654 31.354 29.700 0.001 0.000 1.216 251 E HN 1.492 nan 8.360 nan 0.000 0.434 252 A N -0.201 122.620 122.820 0.002 0.000 2.653 252 A HA 0.746 5.068 4.320 0.003 0.000 0.248 252 A C 0.937 178.522 177.584 0.002 0.000 1.211 252 A CA 1.257 53.295 52.037 0.001 0.000 0.991 252 A CB -0.142 18.859 19.000 0.001 0.000 1.252 252 A HN 1.915 nan 8.150 nan 0.000 0.593 253 S N -0.965 114.736 115.700 0.002 0.000 2.535 253 S HA 0.922 5.394 4.470 0.003 0.000 0.272 253 S C -0.222 174.380 174.600 0.004 0.000 1.149 253 S CA 0.746 58.947 58.200 0.003 0.000 0.888 253 S CB 0.897 64.098 63.200 0.002 0.000 1.110 253 S HN 1.913 nan 8.310 nan 0.000 0.463 258 T N 1.038 115.602 114.554 0.017 0.000 2.738 258 T HA 0.574 4.926 4.350 0.003 0.000 0.293 258 T C 0.509 175.232 174.700 0.038 0.000 0.913 258 T CA 0.609 62.722 62.100 0.021 0.000 1.103 258 T CB -0.312 nan 68.868 nan 0.000 0.880 258 T HN 0.887 nan 8.240 nan 0.000 0.526 259 S N 2.860 118.580 115.700 0.033 0.000 2.566 259 S HA 0.223 4.695 4.470 0.003 0.000 0.280 259 S C 0.503 175.140 174.600 0.061 0.000 1.343 259 S CA -0.218 58.004 58.200 0.038 0.000 1.036 259 S CB 0.146 63.362 63.200 0.025 0.000 0.866 259 S HN 0.888 nan 8.310 nan 0.000 0.526 260 D N 2.719 123.156 120.400 0.062 0.000 2.440 260 D HA 0.055 4.697 4.640 0.003 0.000 0.269 260 D C 1.456 177.801 176.300 0.074 0.000 1.249 260 D CA -0.658 53.396 54.000 0.090 0.000 1.055 260 D CB -0.239 40.611 40.800 0.082 0.000 1.104 260 D HN 0.397 nan 8.370 nan 0.000 0.561 261 L N -0.267 121.010 121.223 0.089 0.000 1.989 261 L HA -0.106 4.236 4.340 0.003 0.000 0.211 261 L C 2.176 179.053 176.870 0.013 0.000 1.071 261 L CA 1.679 56.557 54.840 0.064 0.000 0.749 261 L CB -1.374 40.738 42.059 0.090 0.000 0.890 261 L HN 0.571 nan 8.230 nan 0.000 0.431 262 L N 0.225 121.427 121.223 -0.036 0.000 1.971 262 L HA -0.090 4.252 4.340 0.003 0.000 0.215 262 L C 2.403 179.247 176.870 -0.044 0.000 1.072 262 L CA 2.383 57.181 54.840 -0.071 0.000 0.758 262 L CB -1.623 40.355 42.059 -0.135 0.000 0.889 262 L HN 0.355 nan 8.230 nan 0.000 0.433 263 G N -1.140 107.643 108.800 -0.028 0.000 2.505 263 G HA2 -0.292 3.670 3.960 0.003 0.000 0.220 263 G HA3 -0.292 3.670 3.960 0.003 0.000 0.220 263 G C 1.518 176.414 174.900 -0.007 0.000 1.145 263 G CA 0.841 45.932 45.100 -0.015 0.000 0.761 263 G HN 0.684 nan 8.290 nan 0.000 0.571 264 G N 0.946 109.750 108.800 0.007 0.000 2.491 264 G HA2 -0.209 3.753 3.960 0.003 0.000 0.218 264 G HA3 -0.209 3.753 3.960 0.003 0.000 0.218 264 G C 1.819 176.718 174.900 -0.002 0.000 1.180 264 G CA 0.916 46.028 45.100 0.019 0.000 0.774 264 G HN 0.436 nan 8.290 nan 0.000 0.562 265 L N -0.155 121.053 121.223 -0.025 0.000 2.083 265 L HA -0.000 4.342 4.340 0.003 0.000 0.209 265 L C 2.938 179.743 176.870 -0.110 0.000 1.083 265 L CA 0.432 55.223 54.840 -0.082 0.000 0.752 265 L CB -0.403 41.608 42.059 -0.080 0.000 0.899 265 L HN 0.186 nan 8.230 nan 0.000 0.433 266 L N -0.298 120.884 121.223 -0.068 0.000 2.046 266 L HA -0.227 4.115 4.340 0.003 0.000 0.208 266 L C 2.702 179.543 176.870 -0.048 0.000 1.077 266 L CA 1.425 56.230 54.840 -0.058 0.000 0.747 266 L CB -0.359 41.676 42.059 -0.040 0.000 0.896 266 L HN 0.227 nan 8.230 nan 0.000 0.432 267 K N 0.266 120.647 120.400 -0.031 0.000 2.063 267 K HA -0.073 4.249 4.320 0.003 0.000 0.208 267 K C 1.051 177.642 176.600 -0.016 0.000 1.048 267 K CA 0.719 56.999 56.287 -0.012 0.000 0.928 267 K CB -0.329 32.174 32.500 0.005 0.000 0.713 267 K HN 0.273 nan 8.250 nan 0.000 0.442 268 A N 1.679 124.474 122.820 -0.042 0.000 2.586 268 A HA 0.077 4.399 4.320 0.003 0.000 0.231 268 A C -0.117 177.420 177.584 -0.079 0.000 1.055 268 A CA 0.275 52.283 52.037 -0.047 0.000 0.756 268 A CB 0.333 19.200 19.000 -0.221 0.000 0.988 268 A HN 0.107 nan 8.150 nan 0.000 0.509 269 V N 3.487 123.431 119.914 0.050 0.000 2.760 269 V HA 0.583 4.705 4.120 0.003 0.000 0.309 269 V C -0.651 175.567 176.094 0.207 0.000 1.077 269 V CA -0.834 61.526 62.300 0.100 0.000 0.910 269 V CB 1.444 33.330 31.823 0.104 0.000 1.008 269 V HN 0.861 nan 8.190 nan 0.000 0.424 270 Y N 3.995 124.375 120.300 0.133 0.000 2.223 270 Y HA 0.276 4.828 4.550 0.003 0.000 0.352 270 Y C 1.824 177.808 175.900 0.141 0.000 1.293 270 Y CA 0.169 58.389 58.100 0.201 0.000 1.601 270 Y CB 0.375 38.903 38.460 0.114 0.000 1.407 270 Y HN 0.533 nan 8.280 nan 0.000 0.639 271 R N 0.896 121.581 120.500 0.308 0.000 2.189 271 R HA -0.115 4.227 4.340 0.003 0.000 0.218 271 R C 0.920 177.305 176.300 0.141 0.000 1.074 271 R CA 1.503 57.703 56.100 0.167 0.000 0.991 271 R CB -0.670 29.707 30.300 0.129 0.000 0.883 271 R HN 0.877 nan 8.270 nan 0.000 0.457 272 D N -2.115 118.384 120.400 0.166 0.000 2.333 272 D HA 0.040 4.682 4.640 0.003 0.000 0.208 272 D C 0.901 177.250 176.300 0.082 0.000 0.984 272 D CA 0.928 54.983 54.000 0.092 0.000 0.873 272 D CB -0.016 40.811 40.800 0.046 0.000 0.935 272 D HN 0.181 nan 8.370 nan 0.000 0.521 273 G N 0.016 108.892 108.800 0.126 0.000 2.226 273 G HA2 -0.087 3.875 3.960 0.003 0.000 0.176 273 G HA3 -0.087 3.875 3.960 0.003 0.000 0.176 273 G C 0.048 174.999 174.900 0.086 0.000 1.042 273 G CA 0.002 45.161 45.100 0.099 0.000 0.732 273 G HN 0.790 nan 8.290 nan 0.000 0.494 274 T N -2.243 112.386 114.554 0.125 0.000 2.876 274 T HA 0.763 5.115 4.350 0.003 0.000 0.289 274 T C 0.106 174.917 174.700 0.185 0.000 1.014 274 T CA -0.856 61.291 62.100 0.079 0.000 0.986 274 T CB 2.193 71.037 68.868 -0.040 0.000 1.021 274 T HN 0.445 nan 8.240 nan 0.000 0.458 275 R N 1.841 122.402 120.500 0.102 0.000 2.582 275 R HA 0.399 4.741 4.340 0.003 0.000 0.271 275 R C 0.641 177.010 176.300 0.114 0.000 1.078 275 R CA -0.519 55.633 56.100 0.086 0.000 1.127 275 R CB 0.454 30.769 30.300 0.024 0.000 1.038 275 R HN 0.619 nan 8.270 nan 0.000 0.500 276 M N 1.585 121.225 119.600 0.067 0.000 2.250 276 M HA -0.036 4.446 4.480 0.003 0.000 0.337 276 M C 0.675 176.999 176.300 0.041 0.000 1.161 276 M CA 0.496 55.846 55.300 0.084 0.000 1.088 276 M CB 0.574 33.111 32.600 -0.104 0.000 1.639 276 M HN 0.672 nan 8.290 nan 0.000 0.447 277 S N 3.531 119.264 115.700 0.055 0.000 2.585 277 S HA 0.113 4.585 4.470 0.003 0.000 0.273 277 S C 0.937 175.566 174.600 0.050 0.000 1.339 277 S CA -0.955 57.267 58.200 0.036 0.000 1.028 277 S CB 0.920 64.139 63.200 0.031 0.000 0.906 277 S HN 0.807 nan 8.310 nan 0.000 0.528 278 L N 2.447 123.695 121.223 0.042 0.000 2.046 278 L HA -0.121 4.221 4.340 0.003 0.000 0.208 278 L C 2.224 179.135 176.870 0.068 0.000 1.077 278 L CA 2.883 57.742 54.840 0.031 0.000 0.747 278 L CB -2.099 39.970 42.059 0.017 0.000 0.896 278 L HN 1.158 nan 8.230 nan 0.000 0.432 279 H N -0.140 118.923 119.070 -0.012 0.000 2.352 279 H HA -0.195 4.363 4.556 0.004 0.000 0.299 279 H C 2.050 177.380 175.328 0.004 0.000 1.097 279 H CA 2.247 58.292 56.048 -0.004 0.000 1.311 279 H CB 0.156 29.916 29.762 -0.003 0.000 1.377 279 H HN 0.505 nan 8.280 nan 0.000 0.504 280 E N -0.108 120.269 120.200 0.295 0.000 2.072 280 E HA -0.121 4.231 4.350 0.003 0.000 0.191 280 E C 2.472 179.101 176.600 0.049 0.000 0.985 280 E CA 1.134 57.653 56.400 0.197 0.000 0.801 280 E CB 0.115 29.910 29.700 0.159 0.000 0.750 280 E HN 0.311 nan 8.360 nan 0.000 0.452 281 V N 1.272 121.194 119.914 0.014 0.000 2.287 281 V HA -0.344 3.778 4.120 0.003 0.000 0.248 281 V C 2.554 178.628 176.094 -0.032 0.000 1.053 281 V CA 1.782 64.062 62.300 -0.034 0.000 1.027 281 V CB -0.540 31.256 31.823 -0.044 0.000 0.646 281 V HN 0.554 nan 8.190 nan 0.000 0.447 282 C N 1.030 120.305 119.300 -0.041 0.000 2.388 282 C HA -0.144 4.318 4.460 0.003 0.000 0.277 282 C C 3.033 178.011 174.990 -0.020 0.000 1.210 282 C CA 1.187 60.175 59.018 -0.050 0.000 1.743 282 C CB -1.603 26.079 27.740 -0.096 0.000 2.047 282 C HN 0.641 nan 8.230 nan 0.000 0.458 283 G N 0.585 109.356 108.800 -0.048 0.000 2.529 283 G HA2 -0.300 3.662 3.960 0.003 0.000 0.219 283 G HA3 -0.300 3.662 3.960 0.003 0.000 0.219 283 G C 1.560 176.476 174.900 0.027 0.000 1.177 283 G CA 1.494 46.602 45.100 0.015 0.000 0.773 283 G HN 0.479 nan 8.290 nan 0.000 0.573 284 M N 0.408 119.999 119.600 -0.016 0.000 2.108 284 M HA 0.020 4.502 4.480 0.003 0.000 0.261 284 M C 2.691 178.993 176.300 0.003 0.000 1.066 284 M CA 0.991 56.262 55.300 -0.048 0.000 1.107 284 M CB -1.017 31.557 32.600 -0.043 0.000 1.356 284 M HN 0.296 nan 8.290 nan 0.000 0.406 285 I N -0.929 119.673 120.570 0.053 0.000 2.179 285 I HA -0.257 3.915 4.170 0.003 0.000 0.242 285 I C 2.358 178.620 176.117 0.242 0.000 1.088 285 I CA 0.861 62.245 61.300 0.140 0.000 1.357 285 I CB -0.644 37.441 38.000 0.140 0.000 1.051 285 I HN 0.019 nan 8.210 nan 0.000 0.409 286 V N 1.431 121.497 119.914 0.254 0.000 2.252 286 V HA -0.371 3.751 4.120 0.003 0.000 0.249 286 V C 2.828 179.156 176.094 0.390 0.000 1.056 286 V CA 2.249 64.766 62.300 0.361 0.000 1.022 286 V CB -1.192 30.812 31.823 0.303 0.000 0.641 286 V HN 0.528 nan 8.190 nan 0.000 0.445 287 A N 0.065 123.016 122.820 0.219 0.000 1.859 287 A HA -0.253 4.069 4.320 0.003 0.000 0.217 287 A C 2.467 180.104 177.584 0.089 0.000 1.198 287 A CA 2.875 54.868 52.037 -0.073 0.000 0.629 287 A CB -1.163 17.424 19.000 -0.688 0.000 0.830 287 A HN 0.663 nan 8.150 nan 0.000 0.446 288 A N -1.261 121.581 122.820 0.037 0.000 1.892 288 A HA -0.189 4.133 4.320 0.003 0.000 0.218 288 A C 2.217 179.829 177.584 0.046 0.000 1.188 288 A CA 2.355 54.407 52.037 0.024 0.000 0.631 288 A CB -0.492 18.504 19.000 -0.008 0.000 0.822 288 A HN 0.477 nan 8.150 nan 0.000 0.447 289 M N -2.093 117.560 119.600 0.087 0.000 2.160 289 M HA 0.049 4.531 4.480 0.003 0.000 0.264 289 M C 2.159 178.500 176.300 0.067 0.000 1.073 289 M CA 1.026 56.311 55.300 -0.025 0.000 1.142 289 M CB -1.578 30.932 32.600 -0.151 0.000 1.358 289 M HN 0.539 nan 8.290 nan 0.000 0.422 290 F N 1.601 121.621 119.950 0.116 0.000 2.069 290 F HA -0.215 4.314 4.527 0.004 0.000 0.298 290 F C 2.357 178.249 175.800 0.152 0.000 1.113 290 F CA 2.147 60.250 58.000 0.172 0.000 1.214 290 F CB -0.284 38.907 39.000 0.317 0.000 0.978 290 F HN 0.143 nan 8.300 nan 0.000 0.474 291 A N -0.057 123.025 122.820 0.436 0.000 1.972 291 A HA -0.055 4.267 4.320 0.003 0.000 0.219 291 A C 2.328 179.980 177.584 0.113 0.000 1.169 291 A CA 1.650 53.867 52.037 0.299 0.000 0.635 291 A CB -1.695 17.472 19.000 0.278 0.000 0.810 291 A HN 0.556 nan 8.150 nan 0.000 0.446 292 G N -1.567 107.268 108.800 0.059 0.000 2.603 292 G HA2 0.031 3.993 3.960 0.003 0.000 0.214 292 G HA3 0.031 3.993 3.960 0.003 0.000 0.214 292 G C 1.493 176.359 174.900 -0.057 0.000 1.140 292 G CA 0.923 46.047 45.100 0.040 0.000 0.800 292 G HN 0.493 nan 8.290 nan 0.000 0.533 293 Q N 0.612 120.313 119.800 -0.166 0.000 1.993 293 Q HA -0.130 4.212 4.340 0.003 0.000 0.202 293 Q C 2.213 178.010 176.000 -0.339 0.000 0.984 293 Q CA 1.671 57.289 55.803 -0.307 0.000 0.837 293 Q CB -0.469 28.009 28.738 -0.434 0.000 0.902 293 Q HN 0.559 nan 8.270 nan 0.000 0.423 294 H N -0.918 118.035 119.070 -0.195 0.000 2.355 294 H HA 0.027 4.585 4.556 0.004 0.000 0.303 294 H C 2.136 177.412 175.328 -0.087 0.000 1.061 294 H CA 1.932 57.888 56.048 -0.153 0.000 1.368 294 H CB -0.507 29.144 29.762 -0.185 0.000 1.412 294 H HN 0.563 nan 8.280 nan 0.000 0.523 295 T N -0.711 113.877 114.554 0.058 0.000 2.665 295 T HA -0.149 4.203 4.350 0.003 0.000 0.268 295 T C 2.293 177.021 174.700 0.047 0.000 1.035 295 T CA 1.907 64.037 62.100 0.051 0.000 1.151 295 T CB -0.516 68.385 68.868 0.056 0.000 0.862 295 T HN 0.114 nan 8.240 nan 0.000 0.438 296 S N 0.974 116.691 115.700 0.029 0.000 2.371 296 S HA -0.032 4.440 4.470 0.003 0.000 0.224 296 S C 2.384 176.966 174.600 -0.030 0.000 1.029 296 S CA 1.295 59.505 58.200 0.016 0.000 0.978 296 S CB -0.836 62.364 63.200 -0.000 0.000 0.833 296 S HN 0.670 nan 8.310 nan 0.000 0.466 297 T N 2.858 117.368 114.554 -0.074 0.000 2.684 297 T HA -0.031 4.321 4.350 0.003 0.000 0.267 297 T C 1.720 176.369 174.700 -0.084 0.000 1.036 297 T CA 1.224 63.258 62.100 -0.110 0.000 1.148 297 T CB -0.419 68.358 68.868 -0.153 0.000 0.863 297 T HN 0.300 nan 8.240 nan 0.000 0.436 298 I N 0.875 121.424 120.570 -0.034 0.000 2.202 298 I HA -0.157 4.015 4.170 0.003 0.000 0.242 298 I C 2.752 178.907 176.117 0.064 0.000 1.091 298 I CA 1.117 62.396 61.300 -0.035 0.000 1.368 298 I CB -0.668 37.367 38.000 0.058 0.000 1.058 298 I HN 0.231 nan 8.210 nan 0.000 0.410 299 T N 0.103 114.733 114.554 0.127 0.000 2.720 299 T HA -0.196 4.156 4.350 0.003 0.000 0.268 299 T C 1.898 176.682 174.700 0.140 0.000 1.037 299 T CA 2.132 64.342 62.100 0.183 0.000 1.144 299 T CB -0.465 68.484 68.868 0.135 0.000 0.864 299 T HN 0.368 nan 8.240 nan 0.000 0.444 300 T N 2.009 116.591 114.554 0.046 0.000 2.684 300 T HA -0.122 4.230 4.350 0.003 0.000 0.267 300 T C 2.441 177.131 174.700 -0.017 0.000 1.036 300 T CA 1.581 63.684 62.100 0.006 0.000 1.148 300 T CB -0.478 68.353 68.868 -0.062 0.000 0.863 300 T HN 0.352 nan 8.240 nan 0.000 0.436 301 S N 0.292 115.938 115.700 -0.090 0.000 2.354 301 S HA -0.133 4.339 4.470 0.003 0.000 0.219 301 S C 1.687 176.198 174.600 -0.148 0.000 1.035 301 S CA 1.339 59.422 58.200 -0.195 0.000 1.037 301 S CB -0.778 62.221 63.200 -0.335 0.000 0.956 301 S HN 0.615 nan 8.310 nan 0.000 0.428 302 W N 1.983 123.227 121.300 -0.094 0.000 2.302 302 W HA -0.225 4.437 4.660 0.004 0.000 0.320 302 W C 2.979 179.454 176.519 -0.073 0.000 1.241 302 W CA 1.199 58.465 57.345 -0.132 0.000 1.264 302 W CB -0.745 28.734 29.460 0.031 0.000 1.154 302 W HN 0.223 nan 8.180 nan 0.000 0.483 303 S N 0.214 116.100 115.700 0.310 0.000 2.359 303 S HA -0.295 4.177 4.470 0.003 0.000 0.223 303 S C 1.704 176.389 174.600 0.141 0.000 1.039 303 S CA 1.895 60.249 58.200 0.257 0.000 1.042 303 S CB -0.725 62.608 63.200 0.220 0.000 0.915 303 S HN 0.249 nan 8.310 nan 0.000 0.439 304 M N 0.626 120.286 119.600 0.099 0.000 2.159 304 M HA -0.063 4.419 4.480 0.003 0.000 0.263 304 M C 2.052 178.377 176.300 0.042 0.000 1.063 304 M CA 1.208 56.581 55.300 0.122 0.000 1.110 304 M CB -0.637 31.884 32.600 -0.131 0.000 1.374 304 M HN 0.264 nan 8.290 nan 0.000 0.411 305 L N -0.796 120.366 121.223 -0.102 0.000 1.970 305 L HA -0.275 4.067 4.340 0.003 0.000 0.212 305 L C 2.725 179.501 176.870 -0.157 0.000 1.071 305 L CA 1.368 56.111 54.840 -0.162 0.000 0.751 305 L CB -1.247 40.648 42.059 -0.274 0.000 0.889 305 L HN 0.376 nan 8.230 nan 0.000 0.432 306 H N -0.555 118.356 119.070 -0.265 0.000 2.289 306 H HA -0.206 4.352 4.556 0.003 0.000 0.296 306 H C 2.215 177.347 175.328 -0.327 0.000 1.091 306 H CA 1.558 57.243 56.048 -0.604 0.000 1.274 306 H CB -0.318 28.302 29.762 -1.903 0.000 1.364 306 H HN 0.159 nan 8.280 nan 0.000 0.490 307 L N 1.450 122.612 121.223 -0.102 0.000 2.191 307 L HA -0.149 4.193 4.340 0.003 0.000 0.212 307 L C 2.523 179.511 176.870 0.196 0.000 1.103 307 L CA 1.410 56.303 54.840 0.089 0.000 0.769 307 L CB -0.737 41.326 42.059 0.007 0.000 0.908 307 L HN 0.367 nan 8.230 nan 0.000 0.438 308 M N -3.057 116.706 119.600 0.272 0.000 2.541 308 M HA 0.037 4.519 4.480 0.003 0.000 0.252 308 M C 0.708 177.152 176.300 0.240 0.000 1.125 308 M CA 0.310 55.817 55.300 0.344 0.000 1.091 308 M CB -0.602 32.215 32.600 0.362 0.000 1.420 308 M HN 0.094 nan 8.290 nan 0.000 0.486 309 H N 3.317 122.461 119.070 0.123 0.000 2.886 309 H HA 0.140 4.698 4.556 0.003 0.000 0.329 309 H C -1.622 173.785 175.328 0.131 0.000 1.044 309 H CA -0.795 55.316 56.048 0.105 0.000 1.456 309 H CB 0.920 30.732 29.762 0.083 0.000 1.464 309 H HN 0.026 nan 8.280 nan 0.000 0.573 310 P HA -0.224 nan 4.420 nan 0.000 0.217 310 P C 0.866 178.326 177.300 0.267 0.000 1.148 310 P CA 1.321 64.514 63.100 0.155 0.000 0.828 310 P CB 0.322 32.040 31.700 0.030 0.000 0.783 311 K N -0.389 120.321 120.400 0.517 0.000 2.209 311 K HA -0.047 4.275 4.320 0.003 0.000 0.204 311 K C 0.983 177.709 176.600 0.210 0.000 1.048 311 K CA 0.831 57.291 56.287 0.287 0.000 0.940 311 K CB -0.570 32.037 32.500 0.179 0.000 0.729 311 K HN 0.226 nan 8.250 nan 0.000 0.451 312 N N 0.908 119.795 118.700 0.312 0.000 2.279 312 N HA -0.009 4.733 4.740 0.003 0.000 0.226 312 N C 1.149 176.823 175.510 0.274 0.000 1.126 312 N CA -0.031 53.255 53.050 0.393 0.000 0.846 312 N CB 0.581 39.465 38.487 0.661 0.000 1.050 312 N HN -0.042 nan 8.380 nan 0.000 0.502 313 K N 1.691 122.179 120.400 0.147 0.000 2.074 313 K HA -0.115 4.207 4.320 0.003 0.000 0.209 313 K C 1.535 178.151 176.600 0.026 0.000 1.048 313 K CA 1.058 57.404 56.287 0.099 0.000 0.926 313 K CB 0.114 32.647 32.500 0.055 0.000 0.713 313 K HN 0.098 nan 8.250 nan 0.000 0.444 314 K N -0.327 119.988 120.400 -0.141 0.000 2.049 314 K HA -0.215 4.107 4.320 0.003 0.000 0.219 314 K C 2.106 178.596 176.600 -0.184 0.000 1.056 314 K CA 1.835 57.927 56.287 -0.326 0.000 0.946 314 K CB -0.415 31.607 32.500 -0.796 0.000 0.723 314 K HN 0.371 nan 8.250 nan 0.000 0.453 315 W N 0.509 121.920 121.300 0.185 0.000 2.453 315 W HA -0.063 4.599 4.660 0.002 0.000 0.289 315 W C 2.105 178.793 176.519 0.281 0.000 1.215 315 W CA -0.066 57.454 57.345 0.290 0.000 1.297 315 W CB -1.049 28.730 29.460 0.533 0.000 1.113 315 W HN 0.095 nan 8.180 nan 0.000 0.551 316 L N 1.615 123.089 121.223 0.417 0.000 1.990 316 L HA -0.244 4.098 4.340 0.003 0.000 0.213 316 L C 1.793 178.803 176.870 0.233 0.000 1.072 316 L CA 2.256 57.242 54.840 0.244 0.000 0.755 316 L CB -1.231 40.952 42.059 0.207 0.000 0.889 316 L HN -0.220 nan 8.230 nan 0.000 0.432 317 D N -0.274 120.232 120.400 0.177 0.000 2.104 317 D HA -0.247 4.394 4.640 0.003 0.000 0.194 317 D C 2.204 178.543 176.300 0.065 0.000 0.994 317 D CA 1.589 55.662 54.000 0.121 0.000 0.830 317 D CB -0.161 40.659 40.800 0.032 0.000 0.959 317 D HN 0.378 nan 8.370 nan 0.000 0.452 318 K N -0.061 120.323 120.400 -0.026 0.000 2.211 318 K HA -0.159 4.163 4.320 0.003 0.000 0.204 318 K C 1.996 178.491 176.600 -0.175 0.000 1.047 318 K CA 0.515 56.657 56.287 -0.242 0.000 0.935 318 K CB -0.102 32.045 32.500 -0.589 0.000 0.728 318 K HN 0.011 nan 8.250 nan 0.000 0.452 319 L N 0.570 121.860 121.223 0.112 0.000 1.993 319 L HA -0.162 4.180 4.340 0.003 0.000 0.206 319 L C 2.064 178.973 176.870 0.064 0.000 1.074 319 L CA 1.853 56.822 54.840 0.215 0.000 0.746 319 L CB -0.779 41.380 42.059 0.168 0.000 0.896 319 L HN 0.282 nan 8.230 nan 0.000 0.435 320 H N 0.257 119.365 119.070 0.063 0.000 2.357 320 H HA -0.169 4.389 4.556 0.002 0.000 0.296 320 H C 2.096 177.415 175.328 -0.015 0.000 1.108 320 H CA 1.637 57.712 56.048 0.045 0.000 1.273 320 H CB 0.003 29.797 29.762 0.054 0.000 1.367 320 H HN 0.308 nan 8.280 nan 0.000 0.498 321 K N 0.750 121.199 120.400 0.082 0.000 2.286 321 K HA -0.190 4.132 4.320 0.003 0.000 0.203 321 K C 1.960 178.517 176.600 -0.071 0.000 1.045 321 K CA 1.185 57.464 56.287 -0.013 0.000 0.935 321 K CB 0.001 32.468 32.500 -0.056 0.000 0.737 321 K HN 0.559 nan 8.250 nan 0.000 0.460 322 E N 0.210 120.369 120.200 -0.069 0.000 2.340 322 E HA -0.004 4.348 4.350 0.003 0.000 0.198 322 E C 1.748 178.109 176.600 -0.399 0.000 0.961 322 E CA 0.091 56.411 56.400 -0.133 0.000 0.905 322 E CB 0.291 30.012 29.700 0.034 0.000 0.884 322 E HN 0.357 nan 8.360 nan 0.000 0.491 323 I N -2.585 117.827 120.570 -0.263 0.000 4.181 323 I HA 0.251 4.423 4.170 0.003 0.000 0.331 323 I C 0.610 176.609 176.117 -0.196 0.000 1.312 323 I CA -0.116 60.996 61.300 -0.313 0.000 1.146 323 I CB 0.431 38.504 38.000 0.122 0.000 1.074 323 I HN -0.223 nan 8.210 nan 0.000 0.402 324 D N 2.116 122.460 120.400 -0.094 0.000 2.378 324 D HA -0.059 4.583 4.640 0.003 0.000 0.227 324 D C 1.653 177.916 176.300 -0.061 0.000 1.012 324 D CA 0.665 54.669 54.000 0.007 0.000 0.905 324 D CB 0.167 41.006 40.800 0.065 0.000 0.895 324 D HN 0.508 nan 8.370 nan 0.000 0.532 325 E N -0.605 119.465 120.200 -0.216 0.000 2.340 325 E HA 0.061 4.413 4.350 0.003 0.000 0.198 325 E C 0.611 177.191 176.600 -0.034 0.000 0.961 325 E CA -0.136 56.169 56.400 -0.158 0.000 0.905 325 E CB 0.277 29.840 29.700 -0.229 0.000 0.884 325 E HN 0.313 nan 8.360 nan 0.000 0.491 326 F N 3.227 123.212 119.950 0.060 0.000 2.545 326 F HA 0.076 4.604 4.527 0.002 0.000 0.348 326 F C -1.300 174.533 175.800 0.055 0.000 1.163 326 F CA -1.765 56.268 58.000 0.055 0.000 1.331 326 F CB 0.041 39.076 39.000 0.059 0.000 1.138 326 F HN -0.072 nan 8.300 nan 0.000 0.602 327 P HA 0.125 nan 4.420 nan 0.000 0.276 327 P C -0.080 177.306 177.300 0.142 0.000 1.261 327 P CA -0.227 62.967 63.100 0.156 0.000 0.800 327 P CB 0.803 32.572 31.700 0.115 0.000 1.066 328 A N 0.874 123.757 122.820 0.105 0.000 1.859 328 A HA -0.166 4.156 4.320 0.003 0.000 0.217 328 A C 1.113 178.746 177.584 0.082 0.000 1.198 328 A CA 1.430 53.523 52.037 0.093 0.000 0.629 328 A CB -1.156 17.888 19.000 0.073 0.000 0.830 328 A HN 0.583 nan 8.150 nan 0.000 0.446 329 Q N 0.714 120.555 119.800 0.067 0.000 2.369 329 Q HA 0.427 4.769 4.340 0.003 0.000 0.247 329 Q C -0.674 175.346 176.000 0.033 0.000 1.083 329 Q CA 0.236 56.070 55.803 0.051 0.000 0.905 329 Q CB 0.344 29.109 28.738 0.045 0.000 1.305 329 Q HN 0.541 nan 8.270 nan 0.000 0.465 330 L N 3.060 124.289 121.223 0.011 0.000 2.418 330 L HA 0.258 4.600 4.340 0.003 0.000 0.265 330 L C 0.734 177.581 176.870 -0.037 0.000 1.143 330 L CA -0.519 54.286 54.840 -0.059 0.000 0.809 330 L CB 0.484 42.475 42.059 -0.114 0.000 1.124 330 L HN 0.579 nan 8.230 nan 0.000 0.456 331 N N 0.800 119.462 118.700 -0.063 0.000 2.328 331 N HA 0.045 4.787 4.740 0.003 0.000 0.299 331 N C 0.458 175.978 175.510 0.017 0.000 1.179 331 N CA -0.821 52.233 53.050 0.007 0.000 0.793 331 N CB 0.784 39.288 38.487 0.028 0.000 1.366 331 N HN 0.633 nan 8.380 nan 0.000 0.493 332 Y N 1.167 121.451 120.300 -0.027 0.000 2.096 332 Y HA -0.368 4.184 4.550 0.002 0.000 0.278 332 Y C 1.174 177.062 175.900 -0.020 0.000 1.192 332 Y CA 2.513 60.613 58.100 -0.001 0.000 1.143 332 Y CB -0.348 38.128 38.460 0.025 0.000 0.963 332 Y HN 0.565 nan 8.280 nan 0.000 0.505 333 D N 0.102 120.484 120.400 -0.030 0.000 2.127 333 D HA -0.284 4.358 4.640 0.003 0.000 0.190 333 D C 1.907 178.079 176.300 -0.213 0.000 1.000 333 D CA 2.098 56.017 54.000 -0.135 0.000 0.839 333 D CB -0.883 39.930 40.800 0.022 0.000 0.955 333 D HN 0.820 nan 8.370 nan 0.000 0.446 334 N N 0.160 118.742 118.700 -0.197 0.000 2.396 334 N HA -0.088 4.654 4.740 0.003 0.000 0.180 334 N C 1.762 177.055 175.510 -0.361 0.000 1.028 334 N CA 0.534 53.422 53.050 -0.271 0.000 0.893 334 N CB -0.004 38.229 38.487 -0.424 0.000 0.967 334 N HN 0.048 nan 8.380 nan 0.000 0.440 335 V N 0.940 120.652 119.914 -0.336 0.000 2.591 335 V HA -0.077 4.045 4.120 0.003 0.000 0.249 335 V C 2.493 178.470 176.094 -0.195 0.000 1.053 335 V CA 1.050 63.202 62.300 -0.247 0.000 1.068 335 V CB -0.207 31.507 31.823 -0.181 0.000 0.689 335 V HN 0.336 nan 8.190 nan 0.000 0.462 336 M N -0.281 119.132 119.600 -0.311 0.000 2.115 336 M HA -0.036 4.446 4.480 0.003 0.000 0.261 336 M C 1.672 177.866 176.300 -0.177 0.000 1.079 336 M CA 1.679 56.793 55.300 -0.309 0.000 1.143 336 M CB -0.919 31.288 32.600 -0.654 0.000 1.332 336 M HN 0.317 nan 8.290 nan 0.000 0.421 337 D N -0.428 119.874 120.400 -0.163 0.000 2.367 337 D HA 0.034 4.676 4.640 0.003 0.000 0.207 337 D C 0.793 177.094 176.300 0.000 0.000 1.034 337 D CA 0.451 54.409 54.000 -0.070 0.000 0.861 337 D CB 0.197 40.960 40.800 -0.061 0.000 0.943 337 D HN 0.474 nan 8.370 nan 0.000 0.515 338 E N -0.182 120.034 120.200 0.027 0.000 2.548 338 E HA 0.258 4.610 4.350 0.003 0.000 0.206 338 E C 0.267 177.032 176.600 0.275 0.000 1.005 338 E CA -0.019 56.483 56.400 0.169 0.000 0.951 338 E CB 0.731 30.598 29.700 0.278 0.000 1.035 338 E HN 0.087 nan 8.360 nan 0.000 0.470 339 M N 1.106 120.800 119.600 0.157 0.000 2.952 339 M HA 0.210 4.692 4.480 0.003 0.000 0.259 339 M C -2.285 174.077 176.300 0.102 0.000 1.306 339 M CA -1.502 53.906 55.300 0.180 0.000 0.626 339 M CB 1.247 33.941 32.600 0.156 0.000 1.423 339 M HN -0.111 nan 8.290 nan 0.000 0.459 340 P HA -0.058 nan 4.420 nan 0.000 0.219 340 P C 1.258 178.604 177.300 0.077 0.000 1.154 340 P CA 0.915 64.054 63.100 0.065 0.000 0.826 340 P CB 0.036 31.776 31.700 0.068 0.000 0.795 341 F N 1.140 121.088 119.950 -0.003 0.000 2.234 341 F HA 0.048 4.577 4.527 0.003 0.000 0.299 341 F C 2.122 177.908 175.800 -0.022 0.000 1.087 341 F CA 1.082 59.069 58.000 -0.022 0.000 1.340 341 F CB -0.739 38.264 39.000 0.005 0.000 1.031 341 F HN -0.127 nan 8.300 nan 0.000 0.500 342 A N 0.113 122.896 122.820 -0.060 0.000 1.898 342 A HA -0.152 4.170 4.320 0.003 0.000 0.216 342 A C 2.216 179.708 177.584 -0.154 0.000 1.181 342 A CA 1.596 53.560 52.037 -0.121 0.000 0.620 342 A CB -0.800 18.227 19.000 0.045 0.000 0.819 342 A HN 0.474 nan 8.150 nan 0.000 0.442 343 E N -0.315 119.822 120.200 -0.105 0.000 2.085 343 E HA -0.220 4.132 4.350 0.003 0.000 0.194 343 E C 2.322 178.816 176.600 -0.177 0.000 0.994 343 E CA 1.202 57.541 56.400 -0.100 0.000 0.801 343 E CB -0.202 29.453 29.700 -0.074 0.000 0.743 343 E HN 0.539 nan 8.360 nan 0.000 0.453 344 R N 0.052 120.388 120.500 -0.273 0.000 2.091 344 R HA -0.151 4.191 4.340 0.003 0.000 0.238 344 R C 2.594 178.615 176.300 -0.465 0.000 1.136 344 R CA 1.440 57.313 56.100 -0.377 0.000 0.959 344 R CB -0.510 29.538 30.300 -0.420 0.000 0.856 344 R HN 0.265 nan 8.270 nan 0.000 0.437 345 C N -0.036 118.948 119.300 -0.527 0.000 2.413 345 C HA -0.097 4.365 4.460 0.003 0.000 0.276 345 C C 2.745 177.722 174.990 -0.022 0.000 1.236 345 C CA 0.639 59.466 59.018 -0.318 0.000 1.735 345 C CB -0.713 26.909 27.740 -0.197 0.000 2.031 345 C HN 0.307 nan 8.230 nan 0.000 0.474 346 V N 1.017 120.917 119.914 -0.024 0.000 2.295 346 V HA -0.190 3.932 4.120 0.003 0.000 0.246 346 V C 2.688 178.822 176.094 0.067 0.000 1.049 346 V CA 1.719 64.061 62.300 0.071 0.000 1.024 346 V CB -0.714 31.151 31.823 0.069 0.000 0.648 346 V HN 0.419 nan 8.190 nan 0.000 0.447 347 R N 0.257 120.739 120.500 -0.031 0.000 2.083 347 R HA -0.191 4.151 4.340 0.003 0.000 0.237 347 R C 2.304 178.558 176.300 -0.076 0.000 1.137 347 R CA 1.786 57.843 56.100 -0.073 0.000 0.951 347 R CB -0.716 29.420 30.300 -0.273 0.000 0.851 347 R HN 0.561 nan 8.270 nan 0.000 0.434 348 E N 0.696 120.767 120.200 -0.215 0.000 2.204 348 E HA -0.068 4.284 4.350 0.003 0.000 0.195 348 E C 1.763 178.319 176.600 -0.073 0.000 0.990 348 E CA 1.206 57.419 56.400 -0.312 0.000 0.821 348 E CB -0.018 29.221 29.700 -0.769 0.000 0.750 348 E HN 0.117 nan 8.360 nan 0.000 0.477 349 S N -0.236 115.553 115.700 0.147 0.000 2.345 349 S HA -0.054 4.418 4.470 0.003 0.000 0.220 349 S C 1.896 176.539 174.600 0.073 0.000 1.031 349 S CA 1.206 59.542 58.200 0.227 0.000 0.996 349 S CB -0.258 63.144 63.200 0.336 0.000 0.882 349 S HN 0.332 nan 8.310 nan 0.000 0.445 350 I N 1.125 121.765 120.570 0.116 0.000 2.394 350 I HA -0.137 4.035 4.170 0.003 0.000 0.251 350 I C 2.760 178.950 176.117 0.121 0.000 1.136 350 I CA 0.803 62.156 61.300 0.089 0.000 1.425 350 I CB -0.310 37.768 38.000 0.130 0.000 1.079 350 I HN 0.158 nan 8.210 nan 0.000 0.425 351 R N 1.662 122.294 120.500 0.220 0.000 2.062 351 R HA -0.154 4.188 4.340 0.003 0.000 0.231 351 R C 2.370 178.645 176.300 -0.041 0.000 1.136 351 R CA 1.733 57.955 56.100 0.204 0.000 0.948 351 R CB -0.467 29.787 30.300 -0.078 0.000 0.845 351 R HN 0.292 nan 8.270 nan 0.000 0.430 352 R N -0.048 120.364 120.500 -0.147 0.000 2.115 352 R HA -0.045 4.297 4.340 0.003 0.000 0.226 352 R C -0.313 175.904 176.300 -0.139 0.000 1.100 352 R CA 1.440 57.424 56.100 -0.194 0.000 0.980 352 R CB 0.248 30.471 30.300 -0.127 0.000 0.875 352 R HN 0.133 nan 8.270 nan 0.000 0.445 353 D N 1.600 121.848 120.400 -0.253 0.000 2.552 353 D HA 0.190 4.832 4.640 0.003 0.000 0.285 353 D C -2.623 173.563 176.300 -0.191 0.000 1.206 353 D CA -1.310 52.485 54.000 -0.342 0.000 0.826 353 D CB 1.698 41.874 40.800 -1.039 0.000 1.179 353 D HN 0.209 nan 8.370 nan 0.000 0.508 354 P HA 0.076 nan 4.420 nan 0.000 0.262 354 P C -1.962 175.295 177.300 -0.072 0.000 1.199 354 P CA -0.843 62.148 63.100 -0.183 0.000 0.763 354 P CB 1.143 32.618 31.700 -0.375 0.000 0.790 355 P HA -0.113 nan 4.420 nan 0.000 0.215 355 P C 0.389 177.695 177.300 0.009 0.000 1.157 355 P CA 1.486 64.602 63.100 0.026 0.000 0.874 355 P CB 0.077 31.781 31.700 0.008 0.000 0.790 356 L N 0.174 121.376 121.223 -0.036 0.000 2.259 356 L HA 0.137 4.478 4.340 0.003 0.000 0.288 356 L C 1.145 178.000 176.870 -0.025 0.000 1.051 356 L CA -0.764 54.072 54.840 -0.006 0.000 0.824 356 L CB 0.885 42.945 42.059 0.002 0.000 1.206 356 L HN -0.109 nan 8.230 nan 0.000 0.429 357 L N 2.181 123.423 121.223 0.031 0.000 2.465 357 L HA 0.247 4.589 4.340 0.003 0.000 0.224 357 L C 0.319 177.216 176.870 0.045 0.000 1.145 357 L CA 0.765 55.621 54.840 0.026 0.000 0.834 357 L CB -0.962 41.147 42.059 0.083 0.000 0.944 357 L HN 0.707 nan 8.230 nan 0.000 0.451 358 M N -0.914 118.732 119.600 0.076 0.000 2.755 358 M HA 0.663 5.145 4.480 0.003 0.000 0.276 358 M C -1.544 174.827 176.300 0.117 0.000 1.129 358 M CA -0.861 54.484 55.300 0.075 0.000 0.832 358 M CB 2.096 34.772 32.600 0.126 0.000 1.700 358 M HN -0.146 nan 8.290 nan 0.000 0.518 359 V N -0.203 119.779 119.914 0.113 0.000 2.876 359 V HA 0.922 5.044 4.120 0.003 0.000 0.312 359 V C -1.067 175.190 176.094 0.271 0.000 1.085 359 V CA -0.560 61.890 62.300 0.251 0.000 0.945 359 V CB 2.074 34.095 31.823 0.329 0.000 1.017 359 V HN 1.109 nan 8.190 nan 0.000 0.428 360 M N 3.104 122.851 119.600 0.244 0.000 2.667 360 M HA 0.835 5.317 4.480 0.003 0.000 0.286 360 M C -0.557 175.636 176.300 -0.179 0.000 1.270 360 M CA -0.488 54.880 55.300 0.113 0.000 0.826 360 M CB 2.770 35.394 32.600 0.040 0.000 1.743 360 M HN 0.730 nan 8.290 nan 0.000 0.460 361 R N 0.371 120.751 120.500 -0.200 0.000 2.680 361 R HA 0.594 4.936 4.340 0.003 0.000 0.269 361 R C -1.618 174.556 176.300 -0.211 0.000 1.026 361 R CA -0.936 54.971 56.100 -0.321 0.000 0.889 361 R CB 1.719 31.772 30.300 -0.412 0.000 1.241 361 R HN 0.519 nan 8.270 nan 0.000 0.463 362 M N 2.084 121.573 119.600 -0.185 0.000 2.185 362 M HA 0.171 4.653 4.480 0.003 0.000 0.357 362 M C -0.453 175.783 176.300 -0.107 0.000 1.260 362 M CA -0.578 54.654 55.300 -0.113 0.000 1.124 362 M CB 1.389 33.940 32.600 -0.082 0.000 1.600 362 M HN 0.405 nan 8.290 nan 0.000 0.467 363 V N 7.538 127.403 119.914 -0.082 0.000 2.352 363 V HA 0.067 4.189 4.120 0.003 0.000 0.253 363 V C 1.379 177.441 176.094 -0.053 0.000 1.083 363 V CA -0.280 61.974 62.300 -0.076 0.000 0.993 363 V CB -0.263 31.524 31.823 -0.059 0.000 1.111 363 V HN 0.735 nan 8.190 nan 0.000 0.490 364 K N 3.131 123.498 120.400 -0.056 0.000 2.155 364 K HA 0.150 4.472 4.320 0.003 0.000 0.203 364 K C 0.742 177.323 176.600 -0.031 0.000 1.052 364 K CA 0.974 57.239 56.287 -0.037 0.000 0.948 364 K CB 0.157 32.635 32.500 -0.037 0.000 0.728 364 K HN 0.667 nan 8.250 nan 0.000 0.448 365 A N 1.070 123.867 122.820 -0.038 0.000 2.515 365 A HA 0.302 4.624 4.320 0.003 0.000 0.298 365 A C -1.021 176.546 177.584 -0.027 0.000 1.059 365 A CA -0.722 51.298 52.037 -0.028 0.000 0.698 365 A CB 1.210 20.193 19.000 -0.027 0.000 1.289 365 A HN 0.158 nan 8.150 nan 0.000 0.404 366 E N 0.795 120.985 120.200 -0.017 0.000 2.558 366 E HA 0.264 4.615 4.350 0.003 0.000 0.255 366 E C -0.222 176.372 176.600 -0.010 0.000 0.968 366 E CA 0.109 56.504 56.400 -0.010 0.000 0.939 366 E CB 0.241 29.940 29.700 -0.001 0.000 0.921 366 E HN 0.862 nan 8.360 nan 0.000 0.477 367 V N 1.780 121.689 119.914 -0.008 0.000 2.555 367 V HA 0.465 4.587 4.120 0.003 0.000 0.302 367 V C -0.324 175.780 176.094 0.016 0.000 1.038 367 V CA -1.157 61.140 62.300 -0.005 0.000 0.887 367 V CB 1.611 33.419 31.823 -0.025 0.000 0.991 367 V HN 0.574 nan 8.190 nan 0.000 0.434 368 K N 2.719 123.131 120.400 0.020 0.000 2.382 368 K HA 0.622 4.944 4.320 0.003 0.000 0.275 368 K C -0.968 175.661 176.600 0.048 0.000 1.009 368 K CA -0.137 56.169 56.287 0.032 0.000 0.970 368 K CB 1.392 33.906 32.500 0.022 0.000 0.934 368 K HN 0.656 nan 8.250 nan 0.000 0.479 369 V N 2.320 122.274 119.914 0.067 0.000 2.697 369 V HA 0.249 4.371 4.120 0.003 0.000 0.300 369 V C 0.635 176.776 176.094 0.079 0.000 1.115 369 V CA -0.201 62.151 62.300 0.087 0.000 0.912 369 V CB 1.261 33.151 31.823 0.112 0.000 1.024 369 V HN 1.146 nan 8.190 nan 0.000 0.431 370 G N 4.900 113.724 108.800 0.040 0.000 2.684 370 G HA2 -0.350 3.612 3.960 0.003 0.000 0.332 370 G HA3 -0.350 3.612 3.960 0.003 0.000 0.332 370 G C 1.115 175.949 174.900 -0.110 0.000 1.306 370 G CA 1.258 46.339 45.100 -0.032 0.000 1.002 370 G HN 1.719 nan 8.290 nan 0.000 0.545 371 S N -0.631 114.894 115.700 -0.292 0.000 2.575 371 S HA 0.455 4.926 4.470 0.003 0.000 0.215 371 S C 0.702 175.106 174.600 -0.327 0.000 0.966 371 S CA 0.378 58.374 58.200 -0.339 0.000 0.911 371 S CB 0.015 62.955 63.200 -0.433 0.000 0.780 371 S HN 0.588 nan 8.310 nan 0.000 0.514 372 Y N 0.155 120.465 120.300 0.016 0.000 2.565 372 Y HA 0.702 5.253 4.550 0.003 0.000 0.325 372 Y C -0.024 175.883 175.900 0.012 0.000 1.221 372 Y CA -1.419 56.691 58.100 0.016 0.000 1.316 372 Y CB 1.172 39.644 38.460 0.021 0.000 1.404 372 Y HN -0.128 nan 8.280 nan 0.000 0.527 373 V N 1.593 121.632 119.914 0.208 0.000 2.623 373 V HA 0.254 4.376 4.120 0.003 0.000 0.304 373 V C -1.019 175.117 176.094 0.070 0.000 1.054 373 V CA -0.966 61.396 62.300 0.104 0.000 0.882 373 V CB 1.712 33.577 31.823 0.070 0.000 1.002 373 V HN 0.455 nan 8.190 nan 0.000 0.424 374 V N 7.443 127.383 119.914 0.045 0.000 2.385 374 V HA 0.313 4.435 4.120 0.003 0.000 0.269 374 V C -2.159 173.938 176.094 0.004 0.000 1.043 374 V CA -1.682 60.627 62.300 0.016 0.000 0.906 374 V CB 1.251 33.078 31.823 0.005 0.000 0.995 374 V HN 0.709 nan 8.190 nan 0.000 0.467 375 P HA 0.151 nan 4.420 nan 0.000 0.274 375 P C -0.380 176.914 177.300 -0.010 0.000 1.231 375 P CA -0.602 62.497 63.100 -0.002 0.000 0.790 375 P CB 0.574 32.274 31.700 -0.001 0.000 0.951 376 K N 1.509 121.903 120.400 -0.010 0.000 2.451 376 K HA 0.263 4.585 4.320 0.003 0.000 0.280 376 K C 0.954 177.546 176.600 -0.013 0.000 1.020 376 K CA 0.821 57.099 56.287 -0.015 0.000 1.008 376 K CB -0.743 31.750 32.500 -0.012 0.000 0.917 376 K HN 0.767 nan 8.250 nan 0.000 0.478 377 G N 3.173 111.963 108.800 -0.017 0.000 2.278 377 G HA2 -0.194 3.768 3.960 0.003 0.000 0.210 377 G HA3 -0.194 3.768 3.960 0.003 0.000 0.210 377 G C -0.294 174.599 174.900 -0.013 0.000 1.000 377 G CA -0.051 45.041 45.100 -0.013 0.000 0.635 377 G HN 0.690 nan 8.290 nan 0.000 0.495 378 D N 0.400 120.790 120.400 -0.016 0.000 2.362 378 D HA 0.438 5.080 4.640 0.003 0.000 0.242 378 D C 0.891 177.181 176.300 -0.017 0.000 1.132 378 D CA 0.012 54.004 54.000 -0.014 0.000 0.907 378 D CB 0.681 41.470 40.800 -0.018 0.000 1.195 378 D HN 0.260 nan 8.370 nan 0.000 0.429 379 I N 2.895 123.465 120.570 0.001 0.000 2.276 379 I HA 0.170 4.342 4.170 0.003 0.000 0.290 379 I C 0.480 176.607 176.117 0.017 0.000 1.109 379 I CA -0.453 60.854 61.300 0.012 0.000 1.229 379 I CB 0.295 38.343 38.000 0.081 0.000 1.452 379 I HN 0.180 nan 8.210 nan 0.000 0.497 380 I N 5.882 126.448 120.570 -0.005 0.000 2.588 380 I HA 0.368 4.540 4.170 0.003 0.000 0.283 380 I C 0.279 176.515 176.117 0.198 0.000 1.119 380 I CA 0.319 61.647 61.300 0.047 0.000 1.419 380 I CB 0.639 38.633 38.000 -0.010 0.000 1.394 380 I HN 0.639 nan 8.210 nan 0.000 0.562 381 A N 6.692 129.651 122.820 0.232 0.000 2.515 381 A HA 0.625 4.947 4.320 0.003 0.000 0.298 381 A C -1.553 175.918 177.584 -0.188 0.000 1.059 381 A CA -0.492 51.661 52.037 0.193 0.000 0.698 381 A CB 1.576 20.630 19.000 0.091 0.000 1.289 381 A HN 0.748 nan 8.150 nan 0.000 0.404 382 C N 1.119 120.035 119.300 -0.641 0.000 2.441 382 C HA 0.810 5.272 4.460 0.003 0.000 0.318 382 C C 0.299 175.085 174.990 -0.340 0.000 1.222 382 C CA -0.191 58.370 59.018 -0.762 0.000 1.474 382 C CB 0.766 27.520 27.740 -1.643 0.000 2.125 382 C HN 1.018 nan 8.230 nan 0.000 0.479 383 S N 6.026 121.625 115.700 -0.168 0.000 2.448 383 S HA 0.466 4.938 4.470 0.003 0.000 0.320 383 S C -1.743 172.815 174.600 -0.071 0.000 1.071 383 S CA -1.149 57.011 58.200 -0.067 0.000 1.113 383 S CB 1.224 64.428 63.200 0.008 0.000 0.972 383 S HN 0.683 nan 8.310 nan 0.000 0.465 384 P HA -0.101 nan 4.420 nan 0.000 0.215 384 P C 1.631 178.651 177.300 -0.467 0.000 1.153 384 P CA 0.422 63.259 63.100 -0.439 0.000 0.853 384 P CB 0.074 31.401 31.700 -0.621 0.000 0.788 385 L N -0.724 120.356 121.223 -0.237 0.000 2.013 385 L HA -0.183 4.159 4.340 0.003 0.000 0.212 385 L C 2.145 179.086 176.870 0.119 0.000 1.073 385 L CA 1.938 56.743 54.840 -0.057 0.000 0.753 385 L CB -1.593 40.451 42.059 -0.025 0.000 0.890 385 L HN -0.109 nan 8.230 nan 0.000 0.432 386 L N -1.104 120.168 121.223 0.082 0.000 2.005 386 L HA -0.128 4.214 4.340 0.003 0.000 0.207 386 L C 2.511 179.514 176.870 0.221 0.000 1.072 386 L CA 2.152 57.074 54.840 0.137 0.000 0.744 386 L CB -1.042 41.083 42.059 0.110 0.000 0.895 386 L HN 0.322 nan 8.230 nan 0.000 0.433 387 S N -0.957 114.890 115.700 0.245 0.000 2.370 387 S HA -0.212 4.260 4.470 0.003 0.000 0.226 387 S C 1.710 176.559 174.600 0.414 0.000 1.033 387 S CA 1.384 59.801 58.200 0.362 0.000 1.011 387 S CB -0.705 62.801 63.200 0.511 0.000 0.852 387 S HN 0.602 nan 8.310 nan 0.000 0.457 388 H N 0.299 119.382 119.070 0.021 0.000 2.567 388 H HA 0.100 4.657 4.556 0.003 0.000 0.276 388 H C 0.924 175.985 175.328 -0.445 0.000 1.016 388 H CA 0.684 56.507 56.048 -0.375 0.000 1.186 388 H CB -0.174 29.295 29.762 -0.490 0.000 1.351 388 H HN 0.505 nan 8.280 nan 0.000 0.605 389 H N -1.113 118.040 119.070 0.139 0.000 2.916 389 H HA 0.054 4.612 4.556 0.003 0.000 0.262 389 H C -0.009 175.405 175.328 0.143 0.000 1.178 389 H CA -0.222 55.890 56.048 0.107 0.000 1.090 389 H CB 0.935 30.726 29.762 0.048 0.000 1.657 389 H HN 0.353 nan 8.280 nan 0.000 0.601 390 D N 1.941 122.507 120.400 0.276 0.000 2.417 390 D HA -0.071 4.570 4.640 0.003 0.000 0.250 390 D C 1.220 177.616 176.300 0.161 0.000 1.166 390 D CA 0.211 54.327 54.000 0.194 0.000 0.881 390 D CB 1.778 42.674 40.800 0.159 0.000 1.164 390 D HN 0.190 nan 8.370 nan 0.000 0.467 391 E N 3.552 123.818 120.200 0.110 0.000 2.118 391 E HA -0.242 4.110 4.350 0.003 0.000 0.195 391 E C 1.565 178.191 176.600 0.043 0.000 0.992 391 E CA 1.562 58.012 56.400 0.083 0.000 0.804 391 E CB 0.006 29.743 29.700 0.063 0.000 0.741 391 E HN 0.710 nan 8.360 nan 0.000 0.458 392 E N -0.736 119.475 120.200 0.019 0.000 2.028 392 E HA -0.137 4.215 4.350 0.003 0.000 0.190 392 E C 1.959 178.484 176.600 -0.126 0.000 0.984 392 E CA 0.938 57.323 56.400 -0.026 0.000 0.800 392 E CB -0.240 29.464 29.700 0.006 0.000 0.758 392 E HN 0.318 nan 8.360 nan 0.000 0.448 393 A N 0.207 122.905 122.820 -0.204 0.000 1.930 393 A HA -0.065 4.257 4.320 0.003 0.000 0.217 393 A C 0.618 177.687 177.584 -0.859 0.000 1.175 393 A CA 0.921 52.626 52.037 -0.553 0.000 0.627 393 A CB -0.129 18.520 19.000 -0.585 0.000 0.815 393 A HN 0.282 nan 8.150 nan 0.000 0.443 394 F N 0.230 120.147 119.950 -0.055 0.000 2.769 394 F HA 0.306 4.835 4.527 0.003 0.000 0.358 394 F C -2.604 173.169 175.800 -0.045 0.000 1.285 394 F CA -2.573 55.385 58.000 -0.071 0.000 1.199 394 F CB 1.099 40.032 39.000 -0.111 0.000 1.558 394 F HN -0.062 nan 8.300 nan 0.000 0.583 395 P HA -0.131 nan 4.420 nan 0.000 0.263 395 P C 0.285 177.630 177.300 0.075 0.000 1.175 395 P CA 0.597 63.733 63.100 0.059 0.000 0.761 395 P CB 0.582 32.299 31.700 0.027 0.000 0.794 396 N N 2.392 121.137 118.700 0.075 0.000 2.708 396 N HA -0.128 4.614 4.740 0.003 0.000 0.255 396 N C -1.657 173.898 175.510 0.075 0.000 1.046 396 N CA 0.232 53.327 53.050 0.074 0.000 0.715 396 N CB -1.291 37.235 38.487 0.065 0.000 0.895 396 N HN 0.274 nan 8.380 nan 0.000 0.545 397 P HA -0.129 nan 4.420 nan 0.000 0.216 397 P C 1.359 178.670 177.300 0.018 0.000 1.150 397 P CA 1.104 64.219 63.100 0.026 0.000 0.843 397 P CB 0.199 31.986 31.700 0.144 0.000 0.787 398 R N -0.783 119.794 120.500 0.129 0.000 2.276 398 R HA 0.106 4.448 4.340 0.003 0.000 0.203 398 R C 0.685 177.044 176.300 0.098 0.000 1.017 398 R CA 0.073 56.258 56.100 0.143 0.000 1.010 398 R CB -1.170 29.213 30.300 0.138 0.000 0.900 398 R HN 0.162 nan 8.270 nan 0.000 0.469 399 L N 1.114 122.384 121.223 0.078 0.000 2.361 399 L HA 0.124 4.466 4.340 0.003 0.000 0.278 399 L C -0.859 176.046 176.870 0.059 0.000 1.113 399 L CA -0.213 54.685 54.840 0.096 0.000 0.849 399 L CB 0.321 42.436 42.059 0.094 0.000 1.155 399 L HN 0.254 nan 8.230 nan 0.000 0.452 400 W N 7.097 128.324 121.300 -0.122 0.000 2.585 400 W HA 0.169 4.831 4.660 0.003 0.000 0.337 400 W C -0.363 175.919 176.519 -0.395 0.000 1.226 400 W CA -0.208 56.949 57.345 -0.314 0.000 1.463 400 W CB 0.233 29.434 29.460 -0.432 0.000 1.458 400 W HN 0.490 nan 8.180 nan 0.000 0.458 401 D N 7.724 127.679 120.400 -0.740 0.000 2.440 401 D HA 0.291 4.932 4.640 0.003 0.000 0.252 401 D C -1.867 173.826 176.300 -1.011 0.000 1.180 401 D CA -2.405 51.093 54.000 -0.837 0.000 0.894 401 D CB 2.152 42.787 40.800 -0.276 0.000 1.111 401 D HN 0.084 nan 8.370 nan 0.000 0.544 402 P HA -0.003 nan 4.420 nan 0.000 0.223 402 P C 0.488 177.452 177.300 -0.560 0.000 1.151 402 P CA 0.790 63.218 63.100 -1.119 0.000 0.787 402 P CB 0.433 31.309 31.700 -1.373 0.000 0.788 403 E N -0.680 119.302 120.200 -0.363 0.000 2.479 403 E HA 0.013 4.364 4.350 0.003 0.000 0.193 403 E C 0.806 177.341 176.600 -0.109 0.000 1.049 403 E CA -0.244 56.088 56.400 -0.113 0.000 0.870 403 E CB -0.032 29.705 29.700 0.062 0.000 0.944 403 E HN 0.366 nan 8.360 nan 0.000 0.492 404 R N 1.081 121.479 120.500 -0.169 0.000 2.774 404 R HA 0.177 4.519 4.340 0.003 0.000 0.269 404 R C -0.426 175.821 176.300 -0.089 0.000 1.068 404 R CA 0.053 56.092 56.100 -0.100 0.000 1.180 404 R CB 0.587 30.835 30.300 -0.087 0.000 1.077 404 R HN -0.286 nan 8.270 nan 0.000 0.513 405 D N 0.208 120.574 120.400 -0.057 0.000 2.645 405 D HA 0.070 4.712 4.640 0.003 0.000 0.228 405 D C -0.885 175.354 176.300 -0.102 0.000 1.148 405 D CA -0.655 53.305 54.000 -0.066 0.000 0.860 405 D CB 1.761 42.516 40.800 -0.076 0.000 1.548 405 D HN 0.710 nan 8.370 nan 0.000 0.460 406 E N 0.843 120.964 120.200 -0.131 0.000 2.480 406 E HA -0.008 4.344 4.350 0.003 0.000 0.258 406 E C 0.062 176.452 176.600 -0.350 0.000 0.984 406 E CA -0.054 56.095 56.400 -0.419 0.000 0.930 406 E CB 0.792 30.323 29.700 -0.281 0.000 0.936 406 E HN 0.027 nan 8.360 nan 0.000 0.466 407 K N 2.531 122.665 120.400 -0.444 0.000 2.444 407 K HA 0.157 4.479 4.320 0.003 0.000 0.193 407 K C -0.363 176.091 176.600 -0.243 0.000 1.024 407 K CA -0.009 56.119 56.287 -0.264 0.000 1.077 407 K CB 0.475 32.848 32.500 -0.211 0.000 0.833 407 K HN 0.379 nan 8.250 nan 0.000 0.517 408 V N 2.213 121.932 119.914 -0.326 0.000 2.524 408 V HA 0.111 4.232 4.120 0.003 0.000 0.297 408 V C -0.842 175.132 176.094 -0.201 0.000 1.035 408 V CA -1.373 60.763 62.300 -0.273 0.000 0.867 408 V CB 2.070 33.632 31.823 -0.434 0.000 1.004 408 V HN 0.042 nan 8.190 nan 0.000 0.426 409 D N 3.607 123.944 120.400 -0.106 0.000 2.493 409 D HA 0.378 5.020 4.640 0.003 0.000 0.240 409 D C 1.279 177.584 176.300 0.009 0.000 1.142 409 D CA 1.982 55.960 54.000 -0.037 0.000 0.872 409 D CB 1.180 41.975 40.800 -0.007 0.000 1.173 409 D HN 1.042 nan 8.370 nan 0.000 0.467 410 G N 1.671 110.516 108.800 0.075 0.000 2.195 410 G HA2 -0.339 3.623 3.960 0.003 0.000 0.246 410 G HA3 -0.339 3.623 3.960 0.003 0.000 0.246 410 G C 1.227 176.311 174.900 0.307 0.000 0.984 410 G CA 0.803 46.010 45.100 0.178 0.000 0.633 410 G HN 0.706 nan 8.290 nan 0.000 0.525 411 A N -0.101 122.829 122.820 0.184 0.000 1.883 411 A HA 0.340 4.662 4.320 0.003 0.000 0.217 411 A C 1.175 179.014 177.584 0.425 0.000 1.186 411 A CA 1.513 53.715 52.037 0.274 0.000 0.624 411 A CB -0.322 18.635 19.000 -0.072 0.000 0.822 411 A HN 1.378 nan 8.150 nan 0.000 0.444 412 F N 1.150 121.232 119.950 0.219 0.000 2.541 412 F HA 0.372 4.900 4.527 0.003 0.000 0.378 412 F C 0.570 176.419 175.800 0.082 0.000 1.068 412 F CA 0.020 58.019 58.000 -0.002 0.000 1.199 412 F CB 0.475 39.482 39.000 0.013 0.000 1.091 412 F HN 0.287 nan 8.300 nan 0.000 0.555 413 I N 3.638 123.989 120.570 -0.365 0.000 3.376 413 I HA 0.367 4.538 4.170 0.003 0.000 0.326 413 I C 1.294 177.136 176.117 -0.459 0.000 1.538 413 I CA -0.191 60.914 61.300 -0.325 0.000 0.989 413 I CB 0.152 37.984 38.000 -0.281 0.000 1.413 413 I HN 0.652 nan 8.210 nan 0.000 0.547 414 G N 1.668 109.859 108.800 -1.015 0.000 2.469 414 G HA2 -0.204 3.758 3.960 0.003 0.000 0.220 414 G HA3 -0.204 3.758 3.960 0.003 0.000 0.220 414 G C 0.835 175.455 174.900 -0.467 0.000 1.136 414 G CA 1.031 45.696 45.100 -0.726 0.000 0.759 414 G HN 0.491 nan 8.290 nan 0.000 0.562 415 F N 1.485 121.394 119.950 -0.068 0.000 2.668 415 F HA 0.431 4.960 4.527 0.003 0.000 0.297 415 F C 1.679 177.466 175.800 -0.022 0.000 1.124 415 F CA 0.028 58.050 58.000 0.037 0.000 1.353 415 F CB 0.353 39.431 39.000 0.130 0.000 0.992 415 F HN 0.396 nan 8.300 nan 0.000 0.524 416 G N 1.264 110.051 108.800 -0.023 0.000 2.641 416 G HA2 0.092 4.054 3.960 0.003 0.000 0.254 416 G HA3 0.092 4.054 3.960 0.003 0.000 0.254 416 G C -0.371 174.261 174.900 -0.447 0.000 1.315 416 G CA -0.365 44.611 45.100 -0.208 0.000 0.907 416 G HN 0.979 nan 8.290 nan 0.000 0.572 417 A N -2.974 119.427 122.820 -0.699 0.000 2.511 417 A HA 1.114 5.436 4.320 0.003 0.000 0.293 417 A C 1.277 178.802 177.584 -0.098 0.000 1.098 417 A CA 1.219 52.958 52.037 -0.496 0.000 0.643 417 A CB 0.503 19.045 19.000 -0.763 0.000 1.302 417 A HN 3.185 nan 8.150 nan 0.000 0.446 418 G N -1.506 107.317 108.800 0.039 0.000 2.527 418 G HA2 -0.037 3.925 3.960 0.003 0.000 0.268 418 G HA3 -0.037 3.925 3.960 0.003 0.000 0.268 418 G C 1.190 176.148 174.900 0.096 0.000 1.175 418 G CA 1.766 46.959 45.100 0.154 0.000 0.962 418 G HN 2.214 nan 8.290 nan 0.000 0.560 419 V N -2.345 117.615 119.914 0.076 0.000 2.719 419 V HA 0.135 4.257 4.120 0.003 0.000 0.252 419 V C 1.801 177.800 176.094 -0.158 0.000 1.065 419 V CA 2.433 64.680 62.300 -0.088 0.000 1.086 419 V CB -0.533 31.166 31.823 -0.206 0.000 0.700 419 V HN 0.702 nan 8.190 nan 0.000 0.467 420 H N 1.847 121.036 119.070 0.197 0.000 2.507 420 H HA 0.274 4.831 4.556 0.003 0.000 0.294 420 H C 0.391 175.842 175.328 0.204 0.000 1.064 420 H CA -0.313 55.874 56.048 0.231 0.000 1.138 420 H CB 0.105 30.059 29.762 0.321 0.000 1.515 420 H HN 0.650 nan 8.280 nan 0.000 0.547 421 K N 0.603 121.120 120.400 0.194 0.000 2.484 421 K HA 0.041 4.363 4.320 0.003 0.000 0.280 421 K C 0.391 177.093 176.600 0.169 0.000 1.013 421 K CA -0.300 56.070 56.287 0.138 0.000 1.029 421 K CB 0.746 33.284 32.500 0.064 0.000 0.902 421 K HN 0.019 nan 8.250 nan 0.000 0.481 422 C N 3.930 123.365 119.300 0.225 0.000 2.494 422 C HA -0.059 4.402 4.460 0.003 0.000 0.399 422 C C 1.695 176.776 174.990 0.151 0.000 1.388 422 C CA -0.045 59.126 59.018 0.256 0.000 1.657 422 C CB -1.073 26.953 27.740 0.477 0.000 2.585 422 C HN 0.947 nan 8.230 nan 0.000 0.601 423 I N 3.635 124.290 120.570 0.141 0.000 3.708 423 I HA 0.161 4.333 4.170 0.003 0.000 0.302 423 I C 2.171 178.355 176.117 0.111 0.000 1.255 423 I CA 0.960 62.316 61.300 0.093 0.000 1.362 423 I CB -0.244 37.800 38.000 0.073 0.000 1.100 423 I HN 0.904 nan 8.210 nan 0.000 0.434 424 G N 0.227 109.121 108.800 0.157 0.000 3.233 424 G HA2 -0.063 3.899 3.960 0.003 0.000 0.227 424 G HA3 -0.063 3.899 3.960 0.003 0.000 0.227 424 G C 1.210 176.241 174.900 0.218 0.000 1.175 424 G CA -0.214 45.015 45.100 0.215 0.000 0.781 424 G HN 0.283 nan 8.290 nan 0.000 0.542 425 Q N 0.617 120.420 119.800 0.006 0.000 1.975 425 Q HA -0.162 4.180 4.340 0.003 0.000 0.205 425 Q C 2.218 178.142 176.000 -0.127 0.000 0.990 425 Q CA 1.316 56.870 55.803 -0.415 0.000 0.845 425 Q CB -0.032 28.215 28.738 -0.818 0.000 0.913 425 Q HN 0.137 nan 8.270 nan 0.000 0.420 426 K N 0.131 120.549 120.400 0.030 0.000 2.074 426 K HA -0.182 4.140 4.320 0.003 0.000 0.209 426 K C 1.906 178.748 176.600 0.404 0.000 1.048 426 K CA 1.278 57.681 56.287 0.195 0.000 0.926 426 K CB -0.767 31.859 32.500 0.210 0.000 0.713 426 K HN 0.289 nan 8.250 nan 0.000 0.444 427 F N 1.538 121.685 119.950 0.328 0.000 2.051 427 F HA -0.197 4.331 4.527 0.003 0.000 0.296 427 F C 2.275 178.094 175.800 0.030 0.000 1.122 427 F CA 1.659 59.739 58.000 0.134 0.000 1.201 427 F CB -0.599 38.461 39.000 0.100 0.000 0.978 427 F HN 0.042 nan 8.300 nan 0.000 0.472 428 A N 1.132 124.051 122.820 0.165 0.000 1.884 428 A HA -0.235 4.087 4.320 0.003 0.000 0.219 428 A C 2.341 179.911 177.584 -0.023 0.000 1.197 428 A CA 2.308 54.388 52.037 0.073 0.000 0.637 428 A CB -1.436 17.741 19.000 0.295 0.000 0.827 428 A HN 0.540 nan 8.150 nan 0.000 0.450 429 L N -1.382 119.866 121.223 0.042 0.000 1.989 429 L HA -0.222 4.120 4.340 0.003 0.000 0.211 429 L C 2.648 179.491 176.870 -0.046 0.000 1.071 429 L CA 1.658 56.514 54.840 0.026 0.000 0.749 429 L CB -0.768 41.306 42.059 0.024 0.000 0.890 429 L HN 0.508 nan 8.230 nan 0.000 0.431 430 L N -0.143 121.038 121.223 -0.069 0.000 2.013 430 L HA -0.298 4.044 4.340 0.003 0.000 0.212 430 L C 2.706 179.434 176.870 -0.236 0.000 1.073 430 L CA 1.858 56.627 54.840 -0.119 0.000 0.753 430 L CB -0.536 41.454 42.059 -0.115 0.000 0.890 430 L HN 0.287 nan 8.230 nan 0.000 0.432 431 Q N -1.156 118.387 119.800 -0.429 0.000 2.050 431 Q HA -0.189 4.153 4.340 0.003 0.000 0.202 431 Q C 2.094 177.956 176.000 -0.231 0.000 0.980 431 Q CA 2.436 57.963 55.803 -0.459 0.000 0.840 431 Q CB -0.053 28.273 28.738 -0.685 0.000 0.898 431 Q HN 0.507 nan 8.270 nan 0.000 0.424 432 V N 1.059 120.885 119.914 -0.146 0.000 2.283 432 V HA -0.250 3.872 4.120 0.003 0.000 0.243 432 V C 2.147 178.225 176.094 -0.027 0.000 1.039 432 V CA 2.031 64.294 62.300 -0.062 0.000 1.016 432 V CB -0.505 31.318 31.823 0.000 0.000 0.650 432 V HN 0.340 nan 8.190 nan 0.000 0.449 433 K N 0.019 120.406 120.400 -0.021 0.000 2.059 433 K HA -0.225 4.097 4.320 0.003 0.000 0.212 433 K C 2.174 178.783 176.600 0.016 0.000 1.050 433 K CA 2.159 58.451 56.287 0.008 0.000 0.927 433 K CB -0.655 31.841 32.500 -0.006 0.000 0.714 433 K HN 0.435 nan 8.250 nan 0.000 0.447 434 T N 1.575 116.111 114.554 -0.029 0.000 2.788 434 T HA -0.078 4.274 4.350 0.003 0.000 0.268 434 T C 1.891 176.595 174.700 0.007 0.000 1.044 434 T CA 1.064 63.151 62.100 -0.021 0.000 1.139 434 T CB -0.176 68.655 68.868 -0.060 0.000 0.867 434 T HN 0.153 nan 8.240 nan 0.000 0.454 435 I N 0.788 121.345 120.570 -0.020 0.000 2.179 435 I HA -0.150 4.022 4.170 0.003 0.000 0.242 435 I C 2.293 178.450 176.117 0.067 0.000 1.088 435 I CA 1.246 62.537 61.300 -0.013 0.000 1.357 435 I CB -0.479 37.479 38.000 -0.070 0.000 1.051 435 I HN 0.219 nan 8.210 nan 0.000 0.409 436 L N 0.701 121.990 121.223 0.110 0.000 2.013 436 L HA -0.251 4.091 4.340 0.003 0.000 0.212 436 L C 2.898 179.953 176.870 0.308 0.000 1.073 436 L CA 1.577 56.567 54.840 0.251 0.000 0.753 436 L CB -0.868 41.331 42.059 0.233 0.000 0.890 436 L HN 0.267 nan 8.230 nan 0.000 0.432 437 A N -0.429 122.519 122.820 0.213 0.000 1.902 437 A HA -0.185 4.137 4.320 0.003 0.000 0.217 437 A C 2.341 180.066 177.584 0.235 0.000 1.181 437 A CA 2.349 54.525 52.037 0.232 0.000 0.623 437 A CB -0.835 18.284 19.000 0.198 0.000 0.818 437 A HN 0.426 nan 8.150 nan 0.000 0.443 438 T N -0.167 114.497 114.554 0.183 0.000 2.942 438 T HA 0.181 4.533 4.350 0.003 0.000 0.265 438 T C 2.157 177.007 174.700 0.250 0.000 1.062 438 T CA 1.131 63.337 62.100 0.177 0.000 1.139 438 T CB -0.230 68.701 68.868 0.105 0.000 0.883 438 T HN 0.555 nan 8.240 nan 0.000 0.468 439 A N 1.055 124.031 122.820 0.261 0.000 1.854 439 A HA 0.145 4.467 4.320 0.003 0.000 0.214 439 A C 1.754 179.606 177.584 0.447 0.000 1.192 439 A CA 0.946 53.196 52.037 0.356 0.000 0.611 439 A CB -0.880 18.210 19.000 0.149 0.000 0.832 439 A HN 0.443 nan 8.150 nan 0.000 0.442 440 F N -0.224 119.976 119.950 0.417 0.000 2.748 440 F HA 0.092 4.622 4.527 0.005 0.000 0.299 440 F C 2.269 178.257 175.800 0.314 0.000 1.154 440 F CA 0.976 59.204 58.000 0.380 0.000 1.446 440 F CB -0.033 39.057 39.000 0.149 0.000 1.112 440 F HN 0.210 nan 8.300 nan 0.000 0.584 441 R N 0.578 121.322 120.500 0.406 0.000 2.127 441 R HA -0.046 4.296 4.340 0.003 0.000 0.217 441 R C 1.282 177.723 176.300 0.236 0.000 1.074 441 R CA 1.463 57.753 56.100 0.318 0.000 0.991 441 R CB 0.034 30.484 30.300 0.249 0.000 0.895 441 R HN 0.271 nan 8.270 nan 0.000 0.450 442 E N -1.708 118.611 120.200 0.199 0.000 2.465 442 E HA 0.100 4.452 4.350 0.003 0.000 0.209 442 E C -0.699 175.741 176.600 -0.266 0.000 0.951 442 E CA -0.001 56.380 56.400 -0.032 0.000 0.997 442 E CB 0.706 30.363 29.700 -0.073 0.000 1.025 442 E HN 0.155 nan 8.360 nan 0.000 0.500 443 Y N 0.206 120.552 120.300 0.077 0.000 2.536 443 Y HA 0.373 4.923 4.550 -0.000 0.000 0.347 443 Y C -0.186 175.561 175.900 -0.256 0.000 1.000 443 Y CA -1.251 56.751 58.100 -0.164 0.000 1.051 443 Y CB 1.591 39.822 38.460 -0.382 0.000 1.259 443 Y HN -0.235 nan 8.280 nan 0.000 0.468 444 D N 1.120 121.401 120.400 -0.199 0.000 2.252 444 D HA 0.482 5.124 4.640 0.003 0.000 0.245 444 D C -1.211 174.824 176.300 -0.441 0.000 1.009 444 D CA -0.153 53.782 54.000 -0.109 0.000 0.870 444 D CB 1.468 42.296 40.800 0.046 0.000 1.251 444 D HN 0.237 nan 8.370 nan 0.000 0.460 445 F N 0.330 120.358 119.950 0.131 0.000 2.598 445 F HA 0.467 4.996 4.527 0.003 0.000 0.327 445 F C 0.246 176.076 175.800 0.051 0.000 1.057 445 F CA -0.785 57.234 58.000 0.032 0.000 0.957 445 F CB 1.731 40.694 39.000 -0.063 0.000 1.278 445 F HN 0.007 nan 8.300 nan 0.000 0.484 446 Q N 2.078 121.991 119.800 0.188 0.000 2.280 446 Q HA 0.355 4.696 4.340 0.003 0.000 0.259 446 Q C -2.017 173.999 176.000 0.026 0.000 0.964 446 Q CA -0.573 55.275 55.803 0.076 0.000 0.844 446 Q CB 2.305 31.052 28.738 0.014 0.000 1.334 446 Q HN 0.840 nan 8.270 nan 0.000 0.423 447 L N 6.081 127.300 121.223 -0.008 0.000 2.315 447 L HA 0.197 4.538 4.340 0.003 0.000 0.283 447 L C 0.681 177.516 176.870 -0.059 0.000 1.089 447 L CA -0.082 54.733 54.840 -0.041 0.000 0.833 447 L CB 0.521 42.547 42.059 -0.055 0.000 1.170 447 L HN 0.918 nan 8.230 nan 0.000 0.442 448 L N 3.916 125.108 121.223 -0.051 0.000 2.017 448 L HA -0.073 4.269 4.340 0.003 0.000 0.208 448 L C 1.589 178.433 176.870 -0.044 0.000 1.073 448 L CA 0.936 55.747 54.840 -0.049 0.000 0.745 448 L CB -0.457 41.574 42.059 -0.047 0.000 0.894 448 L HN 0.652 nan 8.230 nan 0.000 0.432 449 R N 0.650 121.128 120.500 -0.037 0.000 2.694 449 R HA -0.053 4.289 4.340 0.003 0.000 0.268 449 R C 0.727 177.019 176.300 -0.014 0.000 1.061 449 R CA -0.246 55.842 56.100 -0.020 0.000 1.133 449 R CB 0.839 31.131 30.300 -0.013 0.000 1.020 449 R HN 0.052 nan 8.270 nan 0.000 0.475 450 D N 1.502 121.907 120.400 0.008 0.000 2.120 450 D HA -0.162 4.479 4.640 0.003 0.000 0.191 450 D C 0.317 176.674 176.300 0.095 0.000 0.994 450 D CA 1.641 55.657 54.000 0.027 0.000 0.838 450 D CB 0.017 40.843 40.800 0.042 0.000 0.976 450 D HN 0.479 nan 8.370 nan 0.000 0.447 451 E N -0.720 119.558 120.200 0.131 0.000 2.302 451 E HA 0.373 4.725 4.350 0.003 0.000 0.255 451 E C -0.822 175.894 176.600 0.193 0.000 1.099 451 E CA -0.677 55.857 56.400 0.223 0.000 0.929 451 E CB 1.352 31.135 29.700 0.137 0.000 1.203 451 E HN -0.250 nan 8.360 nan 0.000 0.459 452 V N 3.208 123.232 119.914 0.182 0.000 2.614 452 V HA 0.192 4.313 4.120 0.003 0.000 0.291 452 V C -2.006 174.155 176.094 0.111 0.000 1.049 452 V CA -1.361 61.016 62.300 0.128 0.000 1.038 452 V CB 0.746 32.612 31.823 0.071 0.000 0.980 452 V HN 0.713 nan 8.190 nan 0.000 0.481 453 P HA -0.015 nan 4.420 nan 0.000 0.264 453 P C -0.722 176.672 177.300 0.158 0.000 1.173 453 P CA 0.202 63.315 63.100 0.021 0.000 0.761 453 P CB 0.250 31.844 31.700 -0.176 0.000 0.794 454 D N 3.615 124.063 120.400 0.079 0.000 2.302 454 D HA 0.188 4.830 4.640 0.003 0.000 0.248 454 D C -2.180 174.156 176.300 0.060 0.000 1.094 454 D CA -1.398 52.651 54.000 0.082 0.000 0.897 454 D CB -0.281 40.528 40.800 0.016 0.000 1.200 454 D HN 0.152 nan 8.370 nan 0.000 0.429 455 P HA 0.011 nan 4.420 nan 0.000 0.266 455 P C -0.363 176.612 177.300 -0.541 0.000 1.195 455 P CA 0.070 63.057 63.100 -0.188 0.000 0.768 455 P CB 0.502 31.895 31.700 -0.512 0.000 0.838 456 D N 1.935 122.085 120.400 -0.417 0.000 2.373 456 D HA 0.139 4.780 4.640 0.003 0.000 0.227 456 D C -0.221 175.846 176.300 -0.388 0.000 1.091 456 D CA -0.322 53.455 54.000 -0.372 0.000 0.840 456 D CB 0.174 40.864 40.800 -0.182 0.000 1.060 456 D HN 0.322 nan 8.370 nan 0.000 0.502 457 Y N 1.982 122.141 120.300 -0.236 0.000 2.461 457 Y HA 0.050 4.602 4.550 0.004 0.000 0.277 457 Y C 1.683 177.490 175.900 -0.154 0.000 1.182 457 Y CA -0.174 57.801 58.100 -0.209 0.000 1.276 457 Y CB 0.349 38.652 38.460 -0.261 0.000 1.087 457 Y HN 0.522 nan 8.280 nan 0.000 0.519 458 H N -0.654 118.462 119.070 0.076 0.000 2.448 458 H HA 0.019 4.577 4.556 0.003 0.000 0.292 458 H C 1.238 176.593 175.328 0.044 0.000 1.035 458 H CA 1.036 57.118 56.048 0.057 0.000 1.349 458 H CB -0.275 29.506 29.762 0.032 0.000 1.425 458 H HN 0.194 nan 8.280 nan 0.000 0.539 459 T N -0.763 113.864 114.554 0.122 0.000 2.899 459 T HA 0.174 4.526 4.350 0.003 0.000 0.295 459 T C 1.765 176.500 174.700 0.059 0.000 1.033 459 T CA -0.453 61.676 62.100 0.047 0.000 1.084 459 T CB 1.207 70.052 68.868 -0.039 0.000 0.979 459 T HN 0.302 nan 8.240 nan 0.000 0.532 460 M N 0.919 120.544 119.600 0.041 0.000 2.254 460 M HA 0.171 4.653 4.480 0.003 0.000 0.265 460 M C -0.011 176.319 176.300 0.050 0.000 1.066 460 M CA 0.906 56.249 55.300 0.071 0.000 1.123 460 M CB -0.103 32.539 32.600 0.070 0.000 1.388 460 M HN 0.305 nan 8.290 nan 0.000 0.425 461 V N 2.882 122.784 119.914 -0.020 0.000 2.383 461 V HA 0.310 4.431 4.120 0.003 0.000 0.275 461 V C -0.142 175.938 176.094 -0.024 0.000 1.036 461 V CA -0.764 61.520 62.300 -0.027 0.000 0.889 461 V CB 1.239 33.007 31.823 -0.093 0.000 0.985 461 V HN 0.143 nan 8.190 nan 0.000 0.459 462 V N 4.949 124.884 119.914 0.035 0.000 2.407 462 V HA 0.860 4.982 4.120 0.003 0.000 0.278 462 V C 0.740 176.896 176.094 0.104 0.000 1.037 462 V CA 0.282 62.613 62.300 0.052 0.000 0.900 462 V CB 1.144 33.028 31.823 0.102 0.000 0.983 462 V HN 1.011 nan 8.190 nan 0.000 0.459 463 G N 5.363 114.199 108.800 0.060 0.000 2.921 463 G HA2 0.712 4.674 3.960 0.003 0.000 0.291 463 G HA3 0.712 4.674 3.960 0.003 0.000 0.291 463 G C -3.177 171.679 174.900 -0.073 0.000 1.370 463 G CA -1.309 43.844 45.100 0.089 0.000 0.847 463 G HN 0.488 nan 8.290 nan 0.000 0.532 464 P HA 0.138 nan 4.420 nan 0.000 0.270 464 P C 0.767 177.868 177.300 -0.331 0.000 1.223 464 P CA 0.126 62.848 63.100 -0.630 0.000 0.785 464 P CB 0.771 31.720 31.700 -1.252 0.000 0.923 465 T N 1.308 115.721 114.554 -0.236 0.000 2.746 465 T HA -0.112 4.240 4.350 0.003 0.000 0.267 465 T C 1.183 175.799 174.700 -0.140 0.000 1.039 465 T CA 1.041 63.048 62.100 -0.155 0.000 1.142 465 T CB -0.522 68.281 68.868 -0.108 0.000 0.866 465 T HN 0.551 nan 8.240 nan 0.000 0.444 466 L N 0.885 122.008 121.223 -0.167 0.000 4.892 466 L HA -0.193 4.149 4.340 0.003 0.000 0.403 466 L C 0.332 177.149 176.870 -0.089 0.000 0.913 466 L CA 1.703 56.462 54.840 -0.136 0.000 1.653 466 L CB -2.118 39.873 42.059 -0.113 0.000 1.780 466 L HN 0.557 nan 8.230 nan 0.000 0.597 467 N N -0.457 118.197 118.700 -0.076 0.000 2.236 467 N HA 0.086 4.828 4.740 0.003 0.000 0.196 467 N C 1.128 176.604 175.510 -0.055 0.000 1.114 467 N CA 0.535 53.554 53.050 -0.051 0.000 0.859 467 N CB 0.062 38.528 38.487 -0.035 0.000 0.982 467 N HN 0.695 nan 8.380 nan 0.000 0.493 468 Q N -0.763 118.990 119.800 -0.079 0.000 2.211 468 Q HA 0.267 4.609 4.340 0.003 0.000 0.242 468 Q C 0.470 176.409 176.000 -0.102 0.000 0.825 468 Q CA 0.033 55.789 55.803 -0.080 0.000 0.951 468 Q CB 0.558 29.247 28.738 -0.082 0.000 1.130 468 Q HN 0.316 nan 8.270 nan 0.000 0.496 469 C N 1.261 120.486 119.300 -0.125 0.000 2.576 469 C HA 0.159 4.621 4.460 0.003 0.000 0.267 469 C C 0.786 175.710 174.990 -0.110 0.000 1.364 469 C CA -0.542 58.386 59.018 -0.150 0.000 1.723 469 C CB -1.178 26.448 27.740 -0.191 0.000 1.778 469 C HN 0.305 nan 8.230 nan 0.000 0.572 470 L N 1.353 122.527 121.223 -0.081 0.000 2.640 470 L HA 0.087 4.429 4.340 0.003 0.000 0.280 470 L C 0.096 176.927 176.870 -0.065 0.000 1.229 470 L CA 1.310 56.113 54.840 -0.063 0.000 0.919 470 L CB -0.178 41.850 42.059 -0.050 0.000 1.168 470 L HN 0.015 nan 8.230 nan 0.000 0.496 471 V N 3.581 123.458 119.914 -0.061 0.000 2.925 471 V HA 0.443 4.564 4.120 0.003 0.000 0.311 471 V C -0.252 175.812 176.094 -0.049 0.000 1.104 471 V CA -1.151 61.122 62.300 -0.045 0.000 0.954 471 V CB 2.290 34.089 31.823 -0.040 0.000 1.022 471 V HN 0.682 nan 8.190 nan 0.000 0.427 472 K N 3.554 123.924 120.400 -0.051 0.000 2.265 472 K HA 0.541 4.863 4.320 0.003 0.000 0.267 472 K C -1.163 175.354 176.600 -0.138 0.000 0.994 472 K CA -0.530 55.674 56.287 -0.138 0.000 0.860 472 K CB 0.975 33.389 32.500 -0.143 0.000 1.099 472 K HN 0.693 nan 8.250 nan 0.000 0.448 473 Y N 0.411 120.560 120.300 -0.253 0.000 2.387 473 Y HA 0.575 5.125 4.550 0.001 0.000 0.330 473 Y C -0.852 174.905 175.900 -0.239 0.000 1.133 473 Y CA -0.836 57.016 58.100 -0.414 0.000 1.152 473 Y CB 1.656 39.691 38.460 -0.708 0.000 1.215 473 Y HN 0.326 nan 8.280 nan 0.000 0.466 474 T N 4.879 119.404 114.554 -0.049 0.000 2.906 474 T HA 0.329 4.680 4.350 0.003 0.000 0.302 474 T C -0.539 174.217 174.700 0.093 0.000 1.002 474 T CA -0.821 61.282 62.100 0.005 0.000 0.988 474 T CB 0.756 69.584 68.868 -0.066 0.000 0.972 474 T HN 0.804 nan 8.240 nan 0.000 0.447 475 R N 2.597 123.194 120.500 0.162 0.000 2.694 475 R HA 0.263 4.605 4.340 0.003 0.000 0.268 475 R C -0.140 176.106 176.300 -0.090 0.000 1.061 475 R CA -0.058 56.003 56.100 -0.066 0.000 1.133 475 R CB 0.507 30.796 30.300 -0.019 0.000 1.020 475 R HN 0.486 nan 8.270 nan 0.000 0.475 476 K N 2.177 122.487 120.400 -0.150 0.000 2.168 476 K HA 0.383 4.705 4.320 0.003 0.000 0.239 476 K C -0.676 175.889 176.600 -0.058 0.000 0.999 476 K CA -0.845 55.395 56.287 -0.078 0.000 0.900 476 K CB 1.325 33.791 32.500 -0.057 0.000 1.111 476 K HN 0.531 nan 8.250 nan 0.000 0.452 477 K N 0.000 120.379 120.400 -0.035 0.000 2.780 477 K HA 0.000 4.322 4.320 0.003 0.000 0.191 477 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 477 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 477 K HN 0.000 nan 8.250 nan 0.000 0.543