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 1ir2_1_F DATA FIRST_RESID 11 DATA SEQUENCE AGFKAGVKDY RLTYYTPDYV VRDTDILAAF RMTPQPGVPP EECGAAVAAE DATA SEQUENCE SSTGTWTTVW TDGLTSLDRY KGRCYDIEPV PGEDNQYIAY VAYXIDLFEE DATA SEQUENCE GSVTNMFTSI VGNVFGFKAL RALRLEDLRI PPAYVKTFVG XPHGIQVERD DATA SEQUENCE KLNKYGRGLL GCTIKPKLGL SAKNYGRAVY ECLRGGLDFT XDDENVNSQP DATA SEQUENCE FMRWRDRFLF VAEAIYKAQA ETGEVKGHYL NATAGTCEEM MKRAVXAKEL DATA SEQUENCE GVPIIMHDYL TGGFTANTSL AIYCRDNGLL LHIHRAMHAV IDRQRNHGIH DATA SEQUENCE FRVLAKALRM SGGDHLHSGT VVGKLEGERE VTLGFVDLMR DDYVEKDRSR DATA SEQUENCE GIYFTQDWXS MPGVMPVASG GIHVWHMPAL VEIFGDDACL QFGGGTLGHP DATA SEQUENCE WGNAPGAAAN RVALEACTQA RNEGRDLARE GGDVIRSACK WSPELAAACE DATA SEQUENCE VWKEIKFEFD TIDKL 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.618 177.584 0.057 0.000 1.274 11 A CA 0.000 52.057 52.037 0.033 0.000 0.836 11 A CB 0.000 19.017 19.000 0.028 0.000 0.831 12 G N 0.288 109.125 108.800 0.063 0.000 2.568 12 G HA2 0.617 4.577 3.960 -0.000 0.000 0.293 12 G HA3 0.617 4.577 3.960 -0.000 0.000 0.293 12 G C -0.445 174.557 174.900 0.169 0.000 1.347 12 G CA -0.738 44.425 45.100 0.105 0.000 1.039 12 G HN 1.233 nan 8.290 nan 0.000 0.523 13 F N 0.596 120.572 119.950 0.042 0.000 2.445 13 F HA 0.529 5.056 4.527 -0.001 0.000 0.359 13 F C 0.344 176.163 175.800 0.031 0.000 1.101 13 F CA -1.068 56.968 58.000 0.059 0.000 1.177 13 F CB 1.050 40.116 39.000 0.110 0.000 1.110 13 F HN 0.217 nan 8.300 nan 0.000 0.522 14 K N 6.274 126.420 120.400 -0.423 0.000 2.521 14 K HA 0.661 4.981 4.320 -0.000 0.000 0.248 14 K C -0.723 175.487 176.600 -0.651 0.000 0.978 14 K CA -0.692 55.289 56.287 -0.510 0.000 0.947 14 K CB 0.853 33.231 32.500 -0.203 0.000 1.165 14 K HN 0.812 nan 8.250 nan 0.000 0.445 15 A N 2.611 124.869 122.820 -0.935 0.000 2.483 15 A HA 0.569 4.889 4.320 -0.000 0.000 0.238 15 A C 0.530 177.972 177.584 -0.236 0.000 1.070 15 A CA 0.946 52.671 52.037 -0.521 0.000 0.770 15 A CB -0.012 18.777 19.000 -0.352 0.000 1.008 15 A HN 1.031 nan 8.150 nan 0.000 0.497 16 G N -0.863 107.850 108.800 -0.145 0.000 2.392 16 G HA2 0.362 4.321 3.960 -0.000 0.000 0.677 16 G HA3 0.362 4.321 3.960 -0.000 0.000 0.677 16 G C -0.909 173.918 174.900 -0.123 0.000 1.334 16 G CA -0.440 44.593 45.100 -0.112 0.000 0.961 16 G HN 1.407 nan 8.290 nan 0.000 0.616 17 V N 1.111 120.976 119.914 -0.083 0.000 2.743 17 V HA 0.811 4.931 4.120 -0.000 0.000 0.301 17 V C 0.555 176.608 176.094 -0.068 0.000 1.057 17 V CA 0.568 62.820 62.300 -0.081 0.000 1.006 17 V CB 1.463 33.300 31.823 0.024 0.000 1.024 17 V HN 1.196 nan 8.190 nan 0.000 0.473 18 K N 0.794 121.135 120.400 -0.098 0.000 2.575 18 K HA 0.499 4.818 4.320 -0.000 0.000 0.279 18 K C -1.721 174.812 176.600 -0.111 0.000 0.969 18 K CA -1.055 55.188 56.287 -0.073 0.000 0.868 18 K CB 1.497 33.967 32.500 -0.050 0.000 1.457 18 K HN 0.359 nan 8.250 nan 0.000 0.426 19 D N 1.386 121.756 120.400 -0.051 0.000 2.525 19 D HA -0.026 4.614 4.640 -0.000 0.000 0.235 19 D C 0.508 176.823 176.300 0.025 0.000 1.137 19 D CA 0.368 54.356 54.000 -0.020 0.000 0.868 19 D CB 0.177 40.998 40.800 0.034 0.000 1.180 19 D HN 0.451 nan 8.370 nan 0.000 0.465 20 Y N 1.282 121.639 120.300 0.095 0.000 2.224 20 Y HA -0.188 4.362 4.550 -0.001 0.000 0.289 20 Y C 2.397 178.422 175.900 0.208 0.000 1.146 20 Y CA 1.204 59.401 58.100 0.163 0.000 1.182 20 Y CB -0.243 38.249 38.460 0.054 0.000 0.983 20 Y HN 0.459 nan 8.280 nan 0.000 0.524 21 R N 0.484 121.152 120.500 0.280 0.000 2.159 21 R HA -0.162 4.178 4.340 -0.000 0.000 0.237 21 R C 1.650 178.072 176.300 0.203 0.000 1.131 21 R CA 1.731 57.969 56.100 0.231 0.000 0.982 21 R CB -1.154 29.214 30.300 0.113 0.000 0.868 21 R HN 0.355 nan 8.270 nan 0.000 0.453 22 L N 0.713 122.021 121.223 0.141 0.000 2.265 22 L HA -0.064 4.276 4.340 -0.000 0.000 0.215 22 L C 1.326 178.215 176.870 0.031 0.000 1.117 22 L CA 1.358 56.245 54.840 0.078 0.000 0.782 22 L CB -0.134 41.953 42.059 0.047 0.000 0.914 22 L HN 0.355 nan 8.230 nan 0.000 0.441 23 T N -3.461 111.109 114.554 0.027 0.000 2.989 23 T HA 0.060 4.410 4.350 -0.000 0.000 0.250 23 T C 0.968 175.442 174.700 -0.378 0.000 0.981 23 T CA 0.071 62.046 62.100 -0.208 0.000 0.980 23 T CB 0.142 68.802 68.868 -0.348 0.000 1.133 23 T HN 0.085 nan 8.240 nan 0.000 0.489 24 Y N 0.075 120.422 120.300 0.078 0.000 2.458 24 Y HA 0.410 4.960 4.550 -0.000 0.000 0.256 24 Y C 0.032 175.988 175.900 0.093 0.000 1.159 24 Y CA -0.968 57.161 58.100 0.048 0.000 1.261 24 Y CB 0.353 38.835 38.460 0.036 0.000 1.119 24 Y HN 0.186 nan 8.280 nan 0.000 0.524 25 Y N 2.082 122.427 120.300 0.075 0.000 2.417 25 Y HA 0.404 4.954 4.550 -0.000 0.000 0.336 25 Y C -0.060 175.859 175.900 0.032 0.000 0.961 25 Y CA -1.697 56.433 58.100 0.049 0.000 1.215 25 Y CB 0.632 39.116 38.460 0.041 0.000 1.120 25 Y HN 0.028 nan 8.280 nan 0.000 0.499 26 T N 5.591 119.963 114.554 -0.304 0.000 3.327 26 T HA 0.273 4.623 4.350 -0.000 0.000 0.373 26 T C -2.231 172.325 174.700 -0.241 0.000 1.589 26 T CA -1.876 60.067 62.100 -0.262 0.000 1.497 26 T CB 1.096 69.894 68.868 -0.116 0.000 1.032 26 T HN 0.471 nan 8.240 nan 0.000 0.640 27 P HA -0.005 nan 4.420 nan 0.000 0.228 27 P C 0.176 177.449 177.300 -0.046 0.000 1.151 27 P CA 0.819 63.762 63.100 -0.262 0.000 0.770 27 P CB 0.257 31.744 31.700 -0.355 0.000 0.786 28 D N -2.005 118.375 120.400 -0.033 0.000 2.363 28 D HA 0.015 4.655 4.640 -0.000 0.000 0.214 28 D C 0.369 176.694 176.300 0.042 0.000 1.093 28 D CA -0.392 53.611 54.000 0.004 0.000 0.837 28 D CB -0.422 40.369 40.800 -0.015 0.000 0.948 28 D HN 0.185 nan 8.370 nan 0.000 0.507 29 Y N 1.963 122.233 120.300 -0.050 0.000 2.526 29 Y HA 0.106 4.656 4.550 -0.000 0.000 0.330 29 Y C -0.144 175.700 175.900 -0.094 0.000 1.156 29 Y CA -0.244 57.816 58.100 -0.067 0.000 1.419 29 Y CB 0.602 39.027 38.460 -0.058 0.000 1.250 29 Y HN -0.330 nan 8.280 nan 0.000 0.540 30 V N 8.615 128.090 119.914 -0.732 0.000 2.348 30 V HA 0.186 4.306 4.120 -0.000 0.000 0.270 30 V C -0.216 175.223 176.094 -1.092 0.000 1.037 30 V CA -0.811 61.097 62.300 -0.652 0.000 0.872 30 V CB 0.434 32.028 31.823 -0.382 0.000 1.002 30 V HN 0.735 nan 8.190 nan 0.000 0.464 31 V N 3.950 123.358 119.914 -0.844 0.000 2.763 31 V HA 0.336 4.456 4.120 -0.000 0.000 0.306 31 V C 0.485 176.345 176.094 -0.389 0.000 1.059 31 V CA -0.428 61.479 62.300 -0.654 0.000 1.138 31 V CB 0.005 31.532 31.823 -0.494 0.000 0.940 31 V HN 0.817 nan 8.190 nan 0.000 0.489 32 R N 2.522 122.886 120.500 -0.227 0.000 2.500 32 R HA 0.327 4.667 4.340 -0.000 0.000 0.277 32 R C 0.401 176.651 176.300 -0.083 0.000 1.026 32 R CA -0.633 55.392 56.100 -0.125 0.000 1.058 32 R CB 0.905 31.176 30.300 -0.047 0.000 1.078 32 R HN 0.777 nan 8.270 nan 0.000 0.509 33 D N 0.590 120.953 120.400 -0.062 0.000 2.378 33 D HA -0.092 4.548 4.640 -0.000 0.000 0.222 33 D C 1.327 177.613 176.300 -0.022 0.000 0.980 33 D CA 1.401 55.376 54.000 -0.042 0.000 0.907 33 D CB 0.227 41.011 40.800 -0.027 0.000 0.899 33 D HN 0.623 nan 8.370 nan 0.000 0.527 34 T N -2.652 111.898 114.554 -0.007 0.000 3.040 34 T HA 0.033 4.383 4.350 -0.000 0.000 0.250 34 T C 0.527 175.243 174.700 0.026 0.000 1.058 34 T CA -0.509 61.604 62.100 0.020 0.000 0.988 34 T CB 0.487 69.378 68.868 0.039 0.000 0.993 34 T HN -0.237 nan 8.240 nan 0.000 0.519 35 D N 1.672 122.081 120.400 0.015 0.000 2.372 35 D HA 0.348 4.988 4.640 -0.000 0.000 0.243 35 D C -0.296 176.000 176.300 -0.006 0.000 1.121 35 D CA -0.394 53.633 54.000 0.046 0.000 0.898 35 D CB 0.809 41.640 40.800 0.052 0.000 1.202 35 D HN 0.179 nan 8.370 nan 0.000 0.428 36 I N 1.998 122.597 120.570 0.048 0.000 2.342 36 I HA 0.163 4.333 4.170 -0.000 0.000 0.291 36 I C 0.024 176.177 176.117 0.061 0.000 1.010 36 I CA -0.211 61.047 61.300 -0.070 0.000 1.308 36 I CB 0.692 38.521 38.000 -0.286 0.000 1.400 36 I HN 0.056 nan 8.210 nan 0.000 0.488 37 L N 5.987 127.115 121.223 -0.158 0.000 2.325 37 L HA 0.885 5.224 4.340 -0.000 0.000 0.278 37 L C -0.053 176.703 176.870 -0.190 0.000 1.023 37 L CA -0.788 53.939 54.840 -0.188 0.000 0.811 37 L CB 1.577 43.266 42.059 -0.617 0.000 1.249 37 L HN 0.654 nan 8.230 nan 0.000 0.431 38 A N 1.985 124.881 122.820 0.127 0.000 2.386 38 A HA 0.869 5.189 4.320 -0.000 0.000 0.311 38 A C -0.747 176.901 177.584 0.108 0.000 1.068 38 A CA -0.542 51.527 52.037 0.052 0.000 0.743 38 A CB 1.772 20.764 19.000 -0.013 0.000 1.258 38 A HN 0.749 nan 8.150 nan 0.000 0.429 39 A N 1.817 124.575 122.820 -0.102 0.000 2.293 39 A HA 0.703 5.023 4.320 -0.000 0.000 0.312 39 A C -1.219 176.048 177.584 -0.529 0.000 1.309 39 A CA -0.282 51.517 52.037 -0.398 0.000 0.839 39 A CB -0.211 18.441 19.000 -0.579 0.000 1.155 39 A HN 0.606 nan 8.150 nan 0.000 0.501 40 F N 1.491 121.268 119.950 -0.287 0.000 2.415 40 F HA 0.444 4.971 4.527 -0.000 0.000 0.348 40 F C 1.017 176.686 175.800 -0.219 0.000 1.119 40 F CA -0.304 57.557 58.000 -0.231 0.000 1.069 40 F CB 1.532 40.403 39.000 -0.214 0.000 1.124 40 F HN 0.596 nan 8.300 nan 0.000 0.472 41 R N 6.446 126.957 120.500 0.017 0.000 2.248 41 R HA 0.401 4.741 4.340 -0.000 0.000 0.337 41 R C -0.684 175.635 176.300 0.032 0.000 1.106 41 R CA -0.337 55.773 56.100 0.016 0.000 0.959 41 R CB 0.282 30.592 30.300 0.017 0.000 1.075 41 R HN 0.856 nan 8.270 nan 0.000 0.480 42 M N 1.846 121.471 119.600 0.041 0.000 2.508 42 M HA 0.445 4.925 4.480 -0.000 0.000 0.327 42 M C -1.237 175.114 176.300 0.086 0.000 1.160 42 M CA -0.364 54.941 55.300 0.008 0.000 0.980 42 M CB 2.463 35.019 32.600 -0.073 0.000 1.693 42 M HN 0.164 nan 8.290 nan 0.000 0.452 43 T N 3.321 117.910 114.554 0.059 0.000 2.977 43 T HA 0.491 4.840 4.350 -0.000 0.000 0.346 43 T C -2.667 172.071 174.700 0.063 0.000 1.140 43 T CA -1.089 61.064 62.100 0.087 0.000 1.040 43 T CB 0.885 69.794 68.868 0.070 0.000 1.046 43 T HN 0.495 nan 8.240 nan 0.000 0.494 44 P HA 0.174 nan 4.420 nan 0.000 0.274 44 P C 0.068 177.392 177.300 0.040 0.000 1.231 44 P CA -0.623 62.495 63.100 0.030 0.000 0.790 44 P CB 0.586 32.289 31.700 0.004 0.000 0.951 45 Q N 2.530 122.346 119.800 0.027 0.000 2.394 45 Q HA 0.179 4.519 4.340 -0.000 0.000 0.248 45 Q C -1.907 174.109 176.000 0.028 0.000 0.992 45 Q CA -1.411 54.409 55.803 0.028 0.000 0.888 45 Q CB -0.357 28.396 28.738 0.026 0.000 1.257 45 Q HN 0.378 nan 8.270 nan 0.000 0.462 46 P HA -0.047 nan 4.420 nan 0.000 0.266 46 P C 0.481 177.793 177.300 0.019 0.000 1.195 46 P CA 0.830 63.945 63.100 0.026 0.000 0.768 46 P CB 0.536 32.250 31.700 0.022 0.000 0.838 47 G N 1.302 110.112 108.800 0.017 0.000 2.241 47 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.244 47 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.244 47 G C -0.109 174.794 174.900 0.005 0.000 0.998 47 G CA -0.027 45.080 45.100 0.011 0.000 0.621 47 G HN 0.551 nan 8.290 nan 0.000 0.519 48 V N 2.954 122.869 119.914 0.002 0.000 2.348 48 V HA 0.450 4.569 4.120 -0.000 0.000 0.270 48 V C -1.606 174.458 176.094 -0.051 0.000 1.037 48 V CA -1.494 60.798 62.300 -0.013 0.000 0.872 48 V CB 1.292 33.113 31.823 -0.005 0.000 1.002 48 V HN 0.141 nan 8.190 nan 0.000 0.464 49 P HA 0.122 nan 4.420 nan 0.000 0.266 49 P C -1.753 175.411 177.300 -0.225 0.000 1.195 49 P CA -1.134 61.888 63.100 -0.130 0.000 0.768 49 P CB 0.266 31.896 31.700 -0.116 0.000 0.838 50 P HA -0.192 nan 4.420 nan 0.000 0.218 50 P C 0.861 177.890 177.300 -0.452 0.000 1.148 50 P CA 1.566 64.337 63.100 -0.548 0.000 0.822 50 P CB 0.253 31.307 31.700 -1.076 0.000 0.784 51 E N 0.219 120.136 120.200 -0.472 0.000 2.077 51 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 51 E C 2.117 178.469 176.600 -0.415 0.000 0.989 51 E CA 1.188 57.177 56.400 -0.684 0.000 0.800 51 E CB -0.783 28.430 29.700 -0.811 0.000 0.746 51 E HN 0.265 nan 8.360 nan 0.000 0.452 52 E N -0.035 120.020 120.200 -0.241 0.000 2.107 52 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 52 E C 1.899 178.436 176.600 -0.105 0.000 0.982 52 E CA 0.876 57.221 56.400 -0.093 0.000 0.809 52 E CB -0.527 29.155 29.700 -0.030 0.000 0.756 52 E HN 0.298 nan 8.360 nan 0.000 0.459 53 C N -0.407 118.792 119.300 -0.168 0.000 2.453 53 C HA 0.068 4.527 4.460 -0.000 0.000 0.277 53 C C 2.689 177.520 174.990 -0.265 0.000 1.262 53 C CA 1.398 60.298 59.018 -0.196 0.000 1.718 53 C CB -1.358 26.270 27.740 -0.186 0.000 2.031 53 C HN 0.629 nan 8.230 nan 0.000 0.480 54 G N -0.263 108.389 108.800 -0.248 0.000 2.422 54 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.218 54 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.218 54 G C 1.919 176.708 174.900 -0.185 0.000 1.146 54 G CA 1.019 45.990 45.100 -0.215 0.000 0.769 54 G HN 0.721 nan 8.290 nan 0.000 0.547 55 A N 1.083 123.826 122.820 -0.128 0.000 1.930 55 A HA 0.347 4.667 4.320 -0.000 0.000 0.217 55 A C 2.780 180.186 177.584 -0.296 0.000 1.175 55 A CA 2.020 54.040 52.037 -0.027 0.000 0.627 55 A CB -0.644 18.439 19.000 0.137 0.000 0.815 55 A HN 0.685 nan 8.150 nan 0.000 0.443 56 A N -0.515 122.009 122.820 -0.493 0.000 1.898 56 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 56 A C 2.217 179.215 177.584 -0.976 0.000 1.181 56 A CA 1.693 53.075 52.037 -1.092 0.000 0.620 56 A CB -0.870 17.634 19.000 -0.828 0.000 0.819 56 A HN 0.349 nan 8.150 nan 0.000 0.442 57 V N -0.096 119.392 119.914 -0.710 0.000 2.295 57 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 57 V C 3.073 178.854 176.094 -0.520 0.000 1.049 57 V CA 2.014 63.890 62.300 -0.707 0.000 1.024 57 V CB -1.245 30.122 31.823 -0.761 0.000 0.648 57 V HN 0.611 nan 8.190 nan 0.000 0.447 58 A N -0.160 122.431 122.820 -0.381 0.000 1.902 58 A HA -0.108 4.211 4.320 -0.000 0.000 0.217 58 A C 2.409 179.794 177.584 -0.332 0.000 1.181 58 A CA 2.163 54.061 52.037 -0.232 0.000 0.623 58 A CB -0.780 18.159 19.000 -0.101 0.000 0.818 58 A HN 0.568 nan 8.150 nan 0.000 0.443 59 A N -0.313 122.083 122.820 -0.707 0.000 1.858 59 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 59 A C 1.777 178.990 177.584 -0.619 0.000 1.190 59 A CA 1.483 52.789 52.037 -1.217 0.000 0.617 59 A CB -0.437 17.639 19.000 -1.539 0.000 0.827 59 A HN 0.457 nan 8.150 nan 0.000 0.443 60 E N 0.498 120.352 120.200 -0.576 0.000 2.512 60 E HA -0.031 4.319 4.350 -0.000 0.000 0.195 60 E C 1.142 177.640 176.600 -0.169 0.000 1.083 60 E CA 0.853 57.060 56.400 -0.322 0.000 0.873 60 E CB -0.127 29.299 29.700 -0.456 0.000 0.897 60 E HN 0.704 nan 8.360 nan 0.000 0.514 61 S N -1.299 114.324 115.700 -0.128 0.000 2.650 61 S HA 0.155 4.625 4.470 -0.000 0.000 0.240 61 S C 1.273 175.949 174.600 0.126 0.000 1.007 61 S CA 0.198 58.421 58.200 0.038 0.000 0.984 61 S CB 0.382 63.671 63.200 0.148 0.000 0.910 61 S HN 0.139 nan 8.310 nan 0.000 0.509 62 S N 1.429 117.165 115.700 0.059 0.000 4.567 62 S HA 0.182 4.651 4.470 -0.000 0.000 0.167 62 S C 1.297 175.920 174.600 0.039 0.000 1.007 62 S CA 0.621 58.878 58.200 0.094 0.000 1.212 62 S CB -0.170 63.153 63.200 0.204 0.000 1.741 62 S HN 0.570 nan 8.310 nan 0.000 0.689 63 T N -1.052 113.544 114.554 0.070 0.000 2.986 63 T HA 0.511 4.861 4.350 -0.000 0.000 0.264 63 T C 0.737 175.494 174.700 0.094 0.000 0.964 63 T CA 0.402 62.554 62.100 0.088 0.000 0.895 63 T CB 0.305 69.273 68.868 0.166 0.000 1.163 63 T HN 0.759 nan 8.240 nan 0.000 0.517 64 G N 0.161 108.980 108.800 0.032 0.000 2.509 64 G HA2 0.597 4.556 3.960 -0.000 0.000 0.328 64 G HA3 0.597 4.556 3.960 -0.000 0.000 0.328 64 G C -1.006 173.950 174.900 0.092 0.000 1.194 64 G CA -0.374 44.773 45.100 0.077 0.000 0.967 64 G HN 0.272 nan 8.290 nan 0.000 0.488 65 T N -1.354 113.298 114.554 0.163 0.000 2.693 65 T HA 0.399 4.749 4.350 -0.000 0.000 0.278 65 T C 0.779 175.651 174.700 0.287 0.000 0.994 65 T CA -0.399 61.847 62.100 0.244 0.000 1.033 65 T CB 0.823 69.781 68.868 0.150 0.000 1.342 65 T HN 0.693 nan 8.240 nan 0.000 0.538 66 W N 0.864 122.282 121.300 0.197 0.000 2.525 66 W HA 0.223 4.883 4.660 0.000 0.000 0.259 66 W C 0.320 176.820 176.519 -0.032 0.000 1.253 66 W CA 0.721 58.123 57.345 0.095 0.000 1.262 66 W CB -1.167 28.360 29.460 0.111 0.000 1.122 66 W HN 0.542 nan 8.180 nan 0.000 0.607 67 T N 0.743 114.812 114.554 -0.809 0.000 2.883 67 T HA 0.331 4.681 4.350 -0.000 0.000 0.296 67 T C -0.478 173.994 174.700 -0.381 0.000 1.117 67 T CA -0.381 61.273 62.100 -0.743 0.000 1.006 67 T CB 1.755 69.803 68.868 -1.366 0.000 1.191 67 T HN -0.210 nan 8.240 nan 0.000 0.508 68 T N 2.548 116.986 114.554 -0.193 0.000 2.888 68 T HA 0.440 4.790 4.350 -0.000 0.000 0.301 68 T C 0.170 174.950 174.700 0.132 0.000 1.001 68 T CA -0.333 61.770 62.100 0.006 0.000 1.147 68 T CB 0.046 68.962 68.868 0.080 0.000 0.931 68 T HN 0.655 nan 8.240 nan 0.000 0.541 69 V N 3.133 123.079 119.914 0.053 0.000 2.513 69 V HA 0.475 4.595 4.120 -0.000 0.000 0.299 69 V C 1.169 177.088 176.094 -0.292 0.000 1.035 69 V CA -1.195 61.038 62.300 -0.111 0.000 0.889 69 V CB 1.343 33.020 31.823 -0.244 0.000 0.988 69 V HN 1.041 nan 8.190 nan 0.000 0.440 70 W N 2.670 123.458 121.300 -0.853 0.000 2.425 70 W HA -0.116 4.544 4.660 -0.001 0.000 0.277 70 W C 1.508 177.784 176.519 -0.406 0.000 1.231 70 W CA 1.576 58.292 57.345 -1.048 0.000 1.248 70 W CB -1.741 26.812 29.460 -1.512 0.000 1.117 70 W HN 0.772 nan 8.180 nan 0.000 0.568 71 T N -0.756 113.068 114.554 -1.217 0.000 2.897 71 T HA -0.258 4.092 4.350 -0.000 0.000 0.271 71 T C 1.148 175.604 174.700 -0.406 0.000 1.084 71 T CA 1.746 63.227 62.100 -1.032 0.000 1.123 71 T CB -0.684 67.544 68.868 -1.068 0.000 0.865 71 T HN -0.044 nan 8.240 nan 0.000 0.496 72 D N 1.908 122.150 120.400 -0.263 0.000 2.182 72 D HA -0.035 4.605 4.640 -0.000 0.000 0.201 72 D C 2.316 178.589 176.300 -0.044 0.000 0.986 72 D CA 1.315 55.251 54.000 -0.107 0.000 0.847 72 D CB -0.894 39.882 40.800 -0.039 0.000 0.942 72 D HN 0.622 nan 8.370 nan 0.000 0.467 73 G N 0.117 108.907 108.800 -0.017 0.000 2.509 73 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.218 73 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.218 73 G C 1.612 176.538 174.900 0.042 0.000 1.124 73 G CA 0.025 45.152 45.100 0.045 0.000 0.776 73 G HN 0.279 nan 8.290 nan 0.000 0.547 74 L N -0.366 120.862 121.223 0.008 0.000 2.418 74 L HA 0.170 4.510 4.340 -0.000 0.000 0.218 74 L C 1.716 178.594 176.870 0.014 0.000 1.125 74 L CA 0.473 55.324 54.840 0.017 0.000 0.835 74 L CB 0.043 42.093 42.059 -0.016 0.000 0.953 74 L HN 0.219 nan 8.230 nan 0.000 0.454 75 T N -2.483 112.079 114.554 0.013 0.000 2.676 75 T HA 0.277 4.626 4.350 -0.000 0.000 0.269 75 T C -0.460 174.293 174.700 0.087 0.000 0.952 75 T CA -0.443 61.697 62.100 0.066 0.000 1.040 75 T CB 1.923 70.828 68.868 0.063 0.000 1.352 75 T HN -0.144 nan 8.240 nan 0.000 0.554 76 S N 1.553 117.346 115.700 0.155 0.000 2.577 76 S HA 0.350 4.820 4.470 -0.000 0.000 0.294 76 S C 0.877 175.529 174.600 0.086 0.000 1.161 76 S CA -0.681 57.559 58.200 0.067 0.000 1.143 76 S CB 0.207 63.396 63.200 -0.017 0.000 0.991 76 S HN 0.570 nan 8.310 nan 0.000 0.475 77 L N 4.260 125.515 121.223 0.053 0.000 2.127 77 L HA -0.003 4.337 4.340 -0.000 0.000 0.211 77 L C 1.657 178.504 176.870 -0.038 0.000 1.089 77 L CA 1.958 56.821 54.840 0.037 0.000 0.757 77 L CB -0.347 41.703 42.059 -0.016 0.000 0.899 77 L HN 0.581 nan 8.230 nan 0.000 0.434 78 D N -1.076 119.278 120.400 -0.078 0.000 2.178 78 D HA -0.198 4.442 4.640 -0.000 0.000 0.201 78 D C 2.259 178.469 176.300 -0.149 0.000 0.980 78 D CA 0.885 54.815 54.000 -0.117 0.000 0.842 78 D CB -0.063 40.681 40.800 -0.093 0.000 0.948 78 D HN 0.356 nan 8.370 nan 0.000 0.472 79 R N -0.675 119.697 120.500 -0.214 0.000 2.093 79 R HA -0.103 4.237 4.340 -0.000 0.000 0.224 79 R C 1.377 177.391 176.300 -0.477 0.000 1.101 79 R CA 1.005 56.864 56.100 -0.402 0.000 0.979 79 R CB 0.036 29.952 30.300 -0.640 0.000 0.877 79 R HN 0.198 nan 8.270 nan 0.000 0.441 80 Y N 0.805 121.083 120.300 -0.036 0.000 2.524 80 Y HA 0.142 4.692 4.550 -0.000 0.000 0.270 80 Y C 0.221 176.112 175.900 -0.014 0.000 1.094 80 Y CA -0.195 57.887 58.100 -0.029 0.000 1.276 80 Y CB 0.080 38.522 38.460 -0.030 0.000 1.130 80 Y HN -0.048 nan 8.280 nan 0.000 0.536 81 K N 1.417 121.880 120.400 0.104 0.000 2.485 81 K HA 0.252 4.572 4.320 -0.000 0.000 0.277 81 K C 0.593 177.230 176.600 0.061 0.000 0.990 81 K CA 0.249 56.608 56.287 0.120 0.000 0.994 81 K CB 0.486 32.968 32.500 -0.031 0.000 0.906 81 K HN 0.151 nan 8.250 nan 0.000 0.488 82 G N 2.560 111.447 108.800 0.145 0.000 2.503 82 G HA2 0.281 4.240 3.960 -0.000 0.000 0.257 82 G HA3 0.281 4.240 3.960 -0.000 0.000 0.257 82 G C -0.833 174.040 174.900 -0.045 0.000 1.214 82 G CA -0.961 44.103 45.100 -0.059 0.000 0.839 82 G HN 0.660 nan 8.290 nan 0.000 0.559 83 R N 0.037 120.426 120.500 -0.185 0.000 2.532 83 R HA 0.307 4.647 4.340 -0.000 0.000 0.297 83 R C -1.115 175.216 176.300 0.053 0.000 0.984 83 R CA -0.638 55.400 56.100 -0.103 0.000 0.884 83 R CB 1.846 31.926 30.300 -0.366 0.000 1.182 83 R HN 0.513 nan 8.270 nan 0.000 0.442 84 C N 5.266 124.633 119.300 0.111 0.000 2.416 84 C HA 0.241 4.701 4.460 -0.000 0.000 0.355 84 C C 0.994 176.099 174.990 0.191 0.000 1.211 84 C CA -0.534 58.579 59.018 0.158 0.000 1.699 84 C CB -1.225 26.633 27.740 0.197 0.000 2.310 84 C HN 0.985 nan 8.230 nan 0.000 0.539 85 Y N 2.065 122.448 120.300 0.137 0.000 2.458 85 Y HA 0.516 5.066 4.550 -0.000 0.000 0.256 85 Y C 0.278 176.250 175.900 0.121 0.000 1.159 85 Y CA -0.447 57.713 58.100 0.100 0.000 1.261 85 Y CB -0.128 38.452 38.460 0.199 0.000 1.119 85 Y HN 0.540 nan 8.280 nan 0.000 0.524 86 D N 0.303 120.603 120.400 -0.165 0.000 2.745 86 D HA 0.415 5.055 4.640 -0.000 0.000 0.221 86 D C -1.695 174.701 176.300 0.160 0.000 1.237 86 D CA -0.453 53.532 54.000 -0.024 0.000 0.781 86 D CB 1.669 42.337 40.800 -0.219 0.000 1.575 86 D HN 0.153 nan 8.370 nan 0.000 0.482 87 I N 2.209 122.901 120.570 0.203 0.000 2.478 87 I HA 0.314 4.484 4.170 -0.000 0.000 0.287 87 I C -0.499 175.758 176.117 0.234 0.000 1.042 87 I CA -0.739 60.683 61.300 0.204 0.000 1.067 87 I CB 2.111 40.161 38.000 0.082 0.000 1.233 87 I HN 0.276 nan 8.210 nan 0.000 0.431 88 E N 8.728 129.105 120.200 0.296 0.000 2.165 88 E HA 0.481 4.830 4.350 -0.000 0.000 0.266 88 E C -2.658 174.082 176.600 0.234 0.000 0.889 88 E CA -2.012 54.542 56.400 0.256 0.000 0.756 88 E CB 1.996 31.873 29.700 0.295 0.000 1.131 88 E HN 0.191 nan 8.360 nan 0.000 0.411 89 P HA -0.016 nan 4.420 nan 0.000 0.268 89 P C -0.826 176.452 177.300 -0.036 0.000 1.205 89 P CA -0.276 62.834 63.100 0.016 0.000 0.771 89 P CB 0.801 32.505 31.700 0.006 0.000 0.858 90 V N 6.530 126.369 119.914 -0.126 0.000 2.455 90 V HA 0.163 4.282 4.120 -0.000 0.000 0.273 90 V C -1.898 174.156 176.094 -0.067 0.000 1.045 90 V CA -1.615 60.648 62.300 -0.062 0.000 0.976 90 V CB 0.444 32.232 31.823 -0.057 0.000 0.993 90 V HN 0.554 nan 8.190 nan 0.000 0.475 91 P HA 0.133 nan 4.420 nan 0.000 0.262 91 P C 0.981 178.263 177.300 -0.030 0.000 1.182 91 P CA 1.298 64.380 63.100 -0.030 0.000 0.761 91 P CB 0.460 32.149 31.700 -0.019 0.000 0.795 92 G N 1.331 110.112 108.800 -0.032 0.000 2.166 92 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.260 92 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.260 92 G C -0.070 174.810 174.900 -0.034 0.000 0.986 92 G CA -0.129 44.956 45.100 -0.026 0.000 0.683 92 G HN 0.549 nan 8.290 nan 0.000 0.527 93 E N 1.173 121.336 120.200 -0.061 0.000 2.218 93 E HA 0.354 4.703 4.350 -0.000 0.000 0.263 93 E C -1.044 175.479 176.600 -0.127 0.000 0.879 93 E CA -0.586 55.767 56.400 -0.078 0.000 0.762 93 E CB 1.622 31.273 29.700 -0.081 0.000 1.166 93 E HN 0.476 nan 8.360 nan 0.000 0.415 94 D N 1.926 122.269 120.400 -0.094 0.000 2.274 94 D HA 0.188 4.827 4.640 -0.000 0.000 0.239 94 D C 0.392 176.629 176.300 -0.105 0.000 1.104 94 D CA -0.650 53.289 54.000 -0.100 0.000 0.840 94 D CB 0.869 41.643 40.800 -0.044 0.000 1.100 94 D HN 0.417 nan 8.370 nan 0.000 0.477 95 N N 0.903 119.502 118.700 -0.168 0.000 2.862 95 N HA -0.221 4.519 4.740 -0.000 0.000 0.248 95 N C -1.363 174.096 175.510 -0.086 0.000 1.116 95 N CA 0.746 53.771 53.050 -0.042 0.000 0.727 95 N CB -1.096 37.419 38.487 0.047 0.000 1.083 95 N HN 0.717 nan 8.380 nan 0.000 0.555 96 Q N 0.510 120.074 119.800 -0.393 0.000 2.285 96 Q HA 0.511 4.851 4.340 -0.000 0.000 0.269 96 Q C -1.557 174.184 176.000 -0.431 0.000 1.030 96 Q CA -0.679 55.000 55.803 -0.206 0.000 0.788 96 Q CB 1.043 29.717 28.738 -0.106 0.000 1.266 96 Q HN 0.280 nan 8.270 nan 0.000 0.438 97 Y N 1.675 121.975 120.300 0.000 0.000 2.581 97 Y HA 0.500 5.049 4.550 -0.001 0.000 0.345 97 Y C -0.334 175.560 175.900 -0.010 0.000 1.036 97 Y CA -1.183 56.919 58.100 0.005 0.000 1.042 97 Y CB 1.328 39.786 38.460 -0.003 0.000 1.289 97 Y HN 0.439 nan 8.280 nan 0.000 0.471 98 I N 2.407 123.072 120.570 0.159 0.000 2.307 98 I HA 0.449 4.619 4.170 -0.000 0.000 0.289 98 I C -0.018 176.054 176.117 -0.075 0.000 1.021 98 I CA -0.795 60.495 61.300 -0.017 0.000 1.224 98 I CB 0.425 38.402 38.000 -0.038 0.000 1.376 98 I HN 0.724 nan 8.210 nan 0.000 0.470 99 A N 7.547 130.313 122.820 -0.090 0.000 2.260 99 A HA 0.584 4.904 4.320 -0.000 0.000 0.308 99 A C -1.088 176.425 177.584 -0.118 0.000 1.254 99 A CA -0.325 51.691 52.037 -0.035 0.000 0.874 99 A CB 0.126 19.118 19.000 -0.013 0.000 1.153 99 A HN 0.518 nan 8.150 nan 0.000 0.527 100 Y N 1.709 121.972 120.300 -0.062 0.000 2.326 100 Y HA 0.467 5.017 4.550 -0.000 0.000 0.337 100 Y C 0.201 176.009 175.900 -0.152 0.000 1.023 100 Y CA -0.306 57.707 58.100 -0.144 0.000 1.143 100 Y CB 1.600 39.740 38.460 -0.533 0.000 1.183 100 Y HN 0.385 nan 8.280 nan 0.000 0.485 101 V N 2.982 123.059 119.914 0.273 0.000 2.604 101 V HA 0.801 4.921 4.120 -0.000 0.000 0.305 101 V C -0.373 175.848 176.094 0.213 0.000 1.043 101 V CA -1.095 61.319 62.300 0.189 0.000 0.888 101 V CB 1.660 33.508 31.823 0.042 0.000 0.995 101 V HN 0.848 nan 8.190 nan 0.000 0.429 102 A N 4.164 127.048 122.820 0.108 0.000 2.318 102 A HA 0.889 5.209 4.320 -0.000 0.000 0.324 102 A C -1.322 176.143 177.584 -0.198 0.000 1.170 102 A CA -0.339 51.716 52.037 0.031 0.000 0.810 102 A CB 0.620 19.662 19.000 0.070 0.000 1.198 102 A HN 0.722 nan 8.150 nan 0.000 0.484 106 D N 1.544 122.027 120.400 0.138 0.000 2.263 106 D HA -0.023 4.617 4.640 -0.000 0.000 0.208 106 D C 2.022 178.345 176.300 0.038 0.000 0.971 106 D CA 1.279 55.361 54.000 0.136 0.000 0.867 106 D CB 0.048 40.992 40.800 0.239 0.000 0.929 106 D HN 0.435 nan 8.370 nan 0.000 0.492 107 L N -0.784 120.358 121.223 -0.136 0.000 2.376 107 L HA 0.021 4.361 4.340 -0.000 0.000 0.219 107 L C 0.184 176.683 176.870 -0.620 0.000 1.133 107 L CA 0.264 54.840 54.840 -0.441 0.000 0.816 107 L CB -0.176 41.469 42.059 -0.690 0.000 0.933 107 L HN -0.111 nan 8.230 nan 0.000 0.449 108 F N -0.253 119.660 119.950 -0.062 0.000 2.450 108 F HA 0.317 4.844 4.527 -0.000 0.000 0.332 108 F C 0.653 176.492 175.800 0.064 0.000 1.093 108 F CA -1.121 56.843 58.000 -0.060 0.000 1.003 108 F CB 0.914 39.710 39.000 -0.341 0.000 1.151 108 F HN -0.176 nan 8.300 nan 0.000 0.474 109 E N 1.715 122.080 120.200 0.275 0.000 2.289 109 E HA 0.154 4.504 4.350 -0.000 0.000 0.278 109 E C -0.792 175.932 176.600 0.207 0.000 1.032 109 E CA -0.668 55.838 56.400 0.177 0.000 0.854 109 E CB 0.626 30.384 29.700 0.095 0.000 1.046 109 E HN 0.520 nan 8.360 nan 0.000 0.409 110 E N 2.300 122.560 120.200 0.101 0.000 2.502 110 E HA 0.125 4.474 4.350 -0.000 0.000 0.261 110 E C 0.903 177.251 176.600 -0.420 0.000 0.974 110 E CA 1.362 57.710 56.400 -0.086 0.000 0.936 110 E CB 0.418 30.072 29.700 -0.077 0.000 0.926 110 E HN 0.807 nan 8.360 nan 0.000 0.459 111 G N 2.615 110.731 108.800 -1.138 0.000 2.187 111 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.261 111 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.261 111 G C 0.323 174.705 174.900 -0.864 0.000 1.000 111 G CA 0.653 44.764 45.100 -1.648 0.000 0.718 111 G HN 0.525 nan 8.290 nan 0.000 0.519 112 S N -0.556 114.909 115.700 -0.391 0.000 2.528 112 S HA 0.517 4.987 4.470 -0.000 0.000 0.303 112 S C 1.520 176.249 174.600 0.215 0.000 1.123 112 S CA 0.074 58.283 58.200 0.015 0.000 1.138 112 S CB 1.166 64.393 63.200 0.045 0.000 0.984 112 S HN 0.506 nan 8.310 nan 0.000 0.474 113 V N 4.756 124.789 119.914 0.198 0.000 2.490 113 V HA -0.130 3.990 4.120 -0.000 0.000 0.250 113 V C 2.569 178.527 176.094 -0.226 0.000 1.061 113 V CA 2.434 64.662 62.300 -0.120 0.000 1.064 113 V CB -0.967 30.475 31.823 -0.635 0.000 0.670 113 V HN 0.824 nan 8.190 nan 0.000 0.461 114 T N 0.031 114.523 114.554 -0.103 0.000 2.720 114 T HA -0.250 4.100 4.350 -0.000 0.000 0.268 114 T C 1.919 176.688 174.700 0.116 0.000 1.037 114 T CA 1.929 64.042 62.100 0.021 0.000 1.144 114 T CB -0.465 68.460 68.868 0.095 0.000 0.864 114 T HN 0.588 nan 8.240 nan 0.000 0.444 115 N N 0.561 119.347 118.700 0.144 0.000 2.142 115 N HA -0.070 4.670 4.740 -0.000 0.000 0.186 115 N C 2.114 177.785 175.510 0.268 0.000 1.023 115 N CA 1.087 54.247 53.050 0.183 0.000 0.852 115 N CB -0.213 38.384 38.487 0.183 0.000 0.998 115 N HN 0.398 nan 8.380 nan 0.000 0.424 116 M N -0.299 119.504 119.600 0.339 0.000 2.080 116 M HA -0.172 4.307 4.480 -0.000 0.000 0.260 116 M C 1.519 178.017 176.300 0.329 0.000 1.068 116 M CA 1.554 57.080 55.300 0.377 0.000 1.109 116 M CB -0.173 32.574 32.600 0.244 0.000 1.342 116 M HN 0.026 nan 8.290 nan 0.000 0.405 117 F N 0.563 120.528 119.950 0.024 0.000 2.186 117 F HA -0.142 4.384 4.527 -0.000 0.000 0.299 117 F C 2.513 178.348 175.800 0.058 0.000 1.090 117 F CA 1.703 59.715 58.000 0.020 0.000 1.307 117 F CB -1.229 37.775 39.000 0.006 0.000 1.019 117 F HN 0.183 nan 8.300 nan 0.000 0.489 118 T N -1.087 113.620 114.554 0.255 0.000 2.720 118 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 118 T C 2.343 177.108 174.700 0.109 0.000 1.037 118 T CA 1.785 63.980 62.100 0.160 0.000 1.144 118 T CB -0.389 68.556 68.868 0.129 0.000 0.864 118 T HN 0.155 nan 8.240 nan 0.000 0.444 119 S N 0.755 116.508 115.700 0.089 0.000 2.336 119 S HA 0.113 4.583 4.470 -0.000 0.000 0.216 119 S C 2.082 176.698 174.600 0.026 0.000 1.032 119 S CA 0.718 58.929 58.200 0.018 0.000 0.973 119 S CB -0.317 62.831 63.200 -0.086 0.000 0.888 119 S HN 0.401 nan 8.310 nan 0.000 0.455 120 I N 1.658 122.227 120.570 -0.002 0.000 2.286 120 I HA -0.090 4.079 4.170 -0.000 0.000 0.248 120 I C 1.563 177.842 176.117 0.270 0.000 1.115 120 I CA 1.084 62.423 61.300 0.065 0.000 1.392 120 I CB -0.183 37.771 38.000 -0.077 0.000 1.065 120 I HN 0.260 nan 8.210 nan 0.000 0.418 121 V N -2.981 117.022 119.914 0.149 0.000 3.166 121 V HA 0.483 4.603 4.120 -0.000 0.000 0.332 121 V C 1.501 177.677 176.094 0.137 0.000 1.434 121 V CA 0.199 62.632 62.300 0.222 0.000 1.121 121 V CB -0.339 31.367 31.823 -0.194 0.000 1.062 121 V HN 0.214 nan 8.190 nan 0.000 0.489 122 G N 1.989 110.876 108.800 0.145 0.000 2.484 122 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.215 122 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.215 122 G C 1.175 176.168 174.900 0.156 0.000 1.219 122 G CA 1.464 46.641 45.100 0.127 0.000 0.791 122 G HN 0.559 nan 8.290 nan 0.000 0.550 123 N N -0.397 118.416 118.700 0.188 0.000 2.360 123 N HA -0.006 4.734 4.740 -0.000 0.000 0.211 123 N C 2.278 177.982 175.510 0.323 0.000 1.147 123 N CA 0.894 54.086 53.050 0.237 0.000 0.866 123 N CB 0.238 38.870 38.487 0.242 0.000 1.206 123 N HN 0.287 nan 8.380 nan 0.000 0.478 124 V N -0.799 119.225 119.914 0.183 0.000 2.546 124 V HA -0.143 3.976 4.120 -0.000 0.000 0.254 124 V C 1.667 177.775 176.094 0.022 0.000 1.076 124 V CA 1.409 63.676 62.300 -0.055 0.000 1.087 124 V CB -1.257 30.319 31.823 -0.413 0.000 0.674 124 V HN -0.054 nan 8.190 nan 0.000 0.470 125 F N 2.298 122.279 119.950 0.051 0.000 2.604 125 F HA 0.308 4.835 4.527 -0.001 0.000 0.298 125 F C 2.281 178.195 175.800 0.190 0.000 1.131 125 F CA 1.039 59.097 58.000 0.097 0.000 1.457 125 F CB -0.640 38.404 39.000 0.074 0.000 1.095 125 F HN 0.354 nan 8.300 nan 0.000 0.574 126 G N -1.690 107.316 108.800 0.342 0.000 3.277 126 G HA2 0.071 4.031 3.960 -0.000 0.000 0.243 126 G HA3 0.071 4.031 3.960 -0.000 0.000 0.243 126 G C 0.044 175.035 174.900 0.153 0.000 1.107 126 G CA -0.188 45.042 45.100 0.218 0.000 0.771 126 G HN -0.003 nan 8.290 nan 0.000 0.544 127 F N 1.464 121.416 119.950 0.003 0.000 2.538 127 F HA 0.237 4.764 4.527 -0.000 0.000 0.371 127 F C 1.744 177.533 175.800 -0.018 0.000 1.087 127 F CA -0.053 57.933 58.000 -0.024 0.000 1.250 127 F CB 1.231 40.188 39.000 -0.071 0.000 1.110 127 F HN -0.046 nan 8.300 nan 0.000 0.570 128 K N 2.683 123.083 120.400 0.001 0.000 2.147 128 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 128 K C 2.037 178.673 176.600 0.060 0.000 1.049 128 K CA 1.268 57.560 56.287 0.009 0.000 0.936 128 K CB -0.189 32.284 32.500 -0.045 0.000 0.722 128 K HN 0.723 nan 8.250 nan 0.000 0.446 129 A N 1.379 124.273 122.820 0.123 0.000 2.125 129 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 129 A C 0.860 178.480 177.584 0.060 0.000 1.156 129 A CA 0.897 52.998 52.037 0.106 0.000 0.671 129 A CB -0.604 18.493 19.000 0.160 0.000 0.794 129 A HN 0.274 nan 8.150 nan 0.000 0.459 130 L N -6.116 115.146 121.223 0.064 0.000 2.341 130 L HA 0.710 5.050 4.340 -0.000 0.000 0.267 130 L C 0.479 177.376 176.870 0.045 0.000 1.009 130 L CA -0.816 54.040 54.840 0.026 0.000 0.819 130 L CB 1.458 43.498 42.059 -0.030 0.000 1.323 130 L HN -0.013 nan 8.230 nan 0.000 0.425 131 R N 1.304 121.830 120.500 0.043 0.000 2.206 131 R HA 0.708 5.047 4.340 -0.000 0.000 0.198 131 R C -0.019 176.326 176.300 0.075 0.000 0.986 131 R CA 0.625 56.753 56.100 0.046 0.000 1.029 131 R CB 0.482 30.804 30.300 0.037 0.000 0.966 131 R HN 0.840 nan 8.270 nan 0.000 0.487 132 A N 0.843 123.732 122.820 0.115 0.000 2.604 132 A HA 0.633 4.953 4.320 -0.000 0.000 0.295 132 A C -2.054 175.626 177.584 0.160 0.000 1.067 132 A CA -0.602 51.591 52.037 0.261 0.000 0.683 132 A CB 1.780 20.903 19.000 0.205 0.000 1.281 132 A HN 0.042 nan 8.150 nan 0.000 0.407 133 L N 0.651 121.965 121.223 0.151 0.000 2.513 133 L HA 0.789 5.129 4.340 -0.000 0.000 0.261 133 L C -0.762 176.003 176.870 -0.175 0.000 0.945 133 L CA -0.081 54.630 54.840 -0.214 0.000 0.848 133 L CB 1.955 43.607 42.059 -0.678 0.000 1.334 133 L HN 0.853 nan 8.230 nan 0.000 0.407 134 R N 4.053 124.555 120.500 0.004 0.000 2.538 134 R HA 0.562 4.902 4.340 -0.000 0.000 0.292 134 R C -1.875 174.516 176.300 0.151 0.000 1.008 134 R CA -0.888 55.303 56.100 0.150 0.000 0.896 134 R CB 1.747 32.107 30.300 0.100 0.000 1.187 134 R HN 0.664 nan 8.270 nan 0.000 0.440 135 L N 4.770 126.113 121.223 0.200 0.000 2.283 135 L HA 0.238 4.578 4.340 -0.000 0.000 0.287 135 L C 0.762 177.545 176.870 -0.145 0.000 1.073 135 L CA 0.519 55.305 54.840 -0.090 0.000 0.822 135 L CB 1.030 43.034 42.059 -0.092 0.000 1.186 135 L HN 0.704 nan 8.230 nan 0.000 0.436 136 E N 2.257 122.270 120.200 -0.312 0.000 2.122 136 E HA 0.062 4.412 4.350 -0.000 0.000 0.190 136 E C -0.127 176.249 176.600 -0.375 0.000 0.977 136 E CA 0.585 56.744 56.400 -0.402 0.000 0.820 136 E CB 0.363 29.523 29.700 -0.900 0.000 0.770 136 E HN 0.704 nan 8.360 nan 0.000 0.462 137 D N -1.325 118.871 120.400 -0.341 0.000 2.639 137 D HA 0.429 5.069 4.640 -0.000 0.000 0.271 137 D C -1.523 174.831 176.300 0.091 0.000 1.254 137 D CA -0.499 53.460 54.000 -0.069 0.000 0.810 137 D CB 1.350 42.148 40.800 -0.003 0.000 1.351 137 D HN -0.157 nan 8.370 nan 0.000 0.427 138 L N 0.986 122.293 121.223 0.139 0.000 2.455 138 L HA 0.498 4.838 4.340 -0.000 0.000 0.264 138 L C -0.486 176.310 176.870 -0.124 0.000 0.968 138 L CA -0.906 53.916 54.840 -0.029 0.000 0.827 138 L CB 2.349 44.347 42.059 -0.101 0.000 1.317 138 L HN 0.184 nan 8.230 nan 0.000 0.407 139 R N 3.984 124.210 120.500 -0.456 0.000 2.215 139 R HA 0.399 4.739 4.340 -0.000 0.000 0.337 139 R C -1.015 175.087 176.300 -0.330 0.000 1.010 139 R CA -0.656 55.176 56.100 -0.446 0.000 0.871 139 R CB 0.518 30.378 30.300 -0.735 0.000 1.134 139 R HN 0.441 nan 8.270 nan 0.000 0.477 140 I N 7.849 128.228 120.570 -0.319 0.000 2.291 140 I HA 0.244 4.414 4.170 -0.000 0.000 0.292 140 I C -1.884 174.098 176.117 -0.225 0.000 1.064 140 I CA -2.688 58.455 61.300 -0.262 0.000 1.269 140 I CB 0.958 38.756 38.000 -0.337 0.000 1.418 140 I HN 0.256 nan 8.210 nan 0.000 0.485 141 P HA 0.200 nan 4.420 nan 0.000 0.271 141 P C -2.283 175.012 177.300 -0.010 0.000 1.218 141 P CA -1.392 61.670 63.100 -0.063 0.000 0.780 141 P CB 0.531 32.217 31.700 -0.024 0.000 0.901 142 P HA -0.198 nan 4.420 nan 0.000 0.216 142 P C 1.517 178.861 177.300 0.072 0.000 1.150 142 P CA 2.246 65.365 63.100 0.031 0.000 0.843 142 P CB -0.425 31.297 31.700 0.037 0.000 0.787 143 A N -2.151 120.719 122.820 0.084 0.000 2.019 143 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 143 A C 2.137 179.839 177.584 0.196 0.000 1.164 143 A CA 1.372 53.478 52.037 0.114 0.000 0.644 143 A CB -1.558 17.502 19.000 0.100 0.000 0.805 143 A HN 0.177 nan 8.150 nan 0.000 0.449 144 Y N -0.395 119.937 120.300 0.053 0.000 2.389 144 Y HA 0.062 4.612 4.550 -0.000 0.000 0.292 144 Y C 2.261 178.299 175.900 0.229 0.000 1.117 144 Y CA 0.748 58.915 58.100 0.111 0.000 1.195 144 Y CB -0.101 38.380 38.460 0.035 0.000 1.076 144 Y HN 0.037 nan 8.280 nan 0.000 0.548 145 V N 0.831 120.813 119.914 0.113 0.000 2.332 145 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 145 V C 2.207 178.396 176.094 0.159 0.000 1.055 145 V CA 1.993 64.337 62.300 0.074 0.000 1.038 145 V CB -0.507 31.353 31.823 0.062 0.000 0.651 145 V HN 0.226 nan 8.190 nan 0.000 0.450 146 K N 0.603 121.073 120.400 0.116 0.000 2.360 146 K HA -0.094 4.226 4.320 -0.000 0.000 0.201 146 K C 2.053 178.684 176.600 0.052 0.000 1.046 146 K CA 1.570 57.910 56.287 0.088 0.000 0.945 146 K CB -0.791 31.750 32.500 0.068 0.000 0.750 146 K HN 0.756 nan 8.250 nan 0.000 0.464 147 T N -2.057 112.507 114.554 0.015 0.000 3.148 147 T HA 0.094 4.444 4.350 -0.000 0.000 0.253 147 T C 0.489 174.993 174.700 -0.325 0.000 1.134 147 T CA -0.164 61.838 62.100 -0.164 0.000 1.051 147 T CB -0.236 68.463 68.868 -0.280 0.000 0.959 147 T HN -0.170 nan 8.240 nan 0.000 0.525 148 F N 0.230 120.084 119.950 -0.160 0.000 2.422 148 F HA 0.550 5.076 4.527 -0.000 0.000 0.333 148 F C 1.286 177.036 175.800 -0.083 0.000 1.095 148 F CA -1.440 56.478 58.000 -0.136 0.000 1.038 148 F CB 1.628 40.533 39.000 -0.158 0.000 1.156 148 F HN -0.275 nan 8.300 nan 0.000 0.483 149 V N 1.935 121.898 119.914 0.082 0.000 2.427 149 V HA 0.063 4.183 4.120 -0.000 0.000 0.248 149 V C 1.302 177.415 176.094 0.033 0.000 1.051 149 V CA 1.429 63.745 62.300 0.027 0.000 1.048 149 V CB -1.217 30.602 31.823 -0.007 0.000 0.666 149 V HN 1.145 nan 8.190 nan 0.000 0.456 153 H N -1.046 117.998 119.070 -0.043 0.000 1.855 153 H HA 0.554 5.109 4.556 -0.000 0.000 0.178 153 H C 0.760 176.075 175.328 -0.021 0.000 0.923 153 H CA 0.569 56.602 56.048 -0.026 0.000 0.993 153 H CB 0.474 30.225 29.762 -0.019 0.000 1.078 153 H HN 0.343 nan 8.280 nan 0.000 0.349 154 G N 0.570 109.426 108.800 0.094 0.000 2.662 154 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.686 154 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.686 154 G C 0.615 175.557 174.900 0.069 0.000 1.271 154 G CA -0.226 44.898 45.100 0.040 0.000 0.816 154 G HN 0.239 nan 8.290 nan 0.000 0.608 155 I N 0.379 120.978 120.570 0.047 0.000 2.113 155 I HA -0.345 3.825 4.170 -0.000 0.000 0.242 155 I C 2.997 179.163 176.117 0.082 0.000 1.064 155 I CA 2.573 63.911 61.300 0.063 0.000 1.320 155 I CB -0.347 37.678 38.000 0.042 0.000 1.028 155 I HN 0.657 nan 8.210 nan 0.000 0.406 156 Q N 0.200 120.048 119.800 0.081 0.000 2.050 156 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 156 Q C 2.288 178.355 176.000 0.113 0.000 0.980 156 Q CA 1.493 57.359 55.803 0.104 0.000 0.840 156 Q CB -0.624 28.166 28.738 0.087 0.000 0.898 156 Q HN 0.377 nan 8.270 nan 0.000 0.424 157 V N 0.810 120.783 119.914 0.100 0.000 2.407 157 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 157 V C 2.215 178.348 176.094 0.064 0.000 1.055 157 V CA 2.030 64.389 62.300 0.099 0.000 1.049 157 V CB -0.569 31.337 31.823 0.140 0.000 0.662 157 V HN 0.462 nan 8.190 nan 0.000 0.455 158 E N 0.406 120.647 120.200 0.068 0.000 2.038 158 E HA -0.257 4.092 4.350 -0.000 0.000 0.195 158 E C 2.464 179.079 176.600 0.024 0.000 1.000 158 E CA 1.475 57.900 56.400 0.041 0.000 0.803 158 E CB -0.110 29.650 29.700 0.101 0.000 0.750 158 E HN 0.500 nan 8.360 nan 0.000 0.448 159 R N 0.283 120.798 120.500 0.025 0.000 2.105 159 R HA -0.134 4.205 4.340 -0.000 0.000 0.239 159 R C 1.981 178.180 176.300 -0.169 0.000 1.135 159 R CA 1.530 57.566 56.100 -0.107 0.000 0.967 159 R CB -0.150 30.133 30.300 -0.027 0.000 0.861 159 R HN 0.289 nan 8.270 nan 0.000 0.442 160 D N 0.336 120.773 120.400 0.061 0.000 2.144 160 D HA -0.104 4.535 4.640 -0.000 0.000 0.200 160 D C 1.626 177.956 176.300 0.050 0.000 0.978 160 D CA 1.202 55.288 54.000 0.144 0.000 0.833 160 D CB 0.052 40.950 40.800 0.163 0.000 0.961 160 D HN 0.194 nan 8.370 nan 0.000 0.470 161 K N 0.013 120.415 120.400 0.003 0.000 2.103 161 K HA 0.064 4.384 4.320 -0.000 0.000 0.204 161 K C 2.117 178.703 176.600 -0.022 0.000 1.052 161 K CA 0.419 56.696 56.287 -0.016 0.000 0.945 161 K CB 0.111 32.571 32.500 -0.068 0.000 0.722 161 K HN 0.131 nan 8.250 nan 0.000 0.443 162 L N 0.302 121.496 121.223 -0.049 0.000 2.341 162 L HA 0.006 4.346 4.340 -0.000 0.000 0.214 162 L C 0.327 177.120 176.870 -0.128 0.000 1.115 162 L CA 0.011 54.811 54.840 -0.066 0.000 0.820 162 L CB -0.383 41.642 42.059 -0.057 0.000 0.944 162 L HN 0.302 nan 8.230 nan 0.000 0.452 163 N N 1.100 119.684 118.700 -0.193 0.000 2.758 163 N HA -0.192 4.547 4.740 -0.000 0.000 0.248 163 N C -0.603 174.661 175.510 -0.409 0.000 1.076 163 N CA 0.737 53.662 53.050 -0.209 0.000 0.696 163 N CB -0.852 37.626 38.487 -0.016 0.000 0.979 163 N HN 0.320 nan 8.380 nan 0.000 0.550 164 K N 1.156 121.117 120.400 -0.732 0.000 2.413 164 K HA 0.487 4.807 4.320 -0.000 0.000 0.257 164 K C -1.075 175.071 176.600 -0.756 0.000 0.946 164 K CA -0.506 55.458 56.287 -0.537 0.000 0.823 164 K CB 1.174 33.502 32.500 -0.288 0.000 1.109 164 K HN 0.150 nan 8.250 nan 0.000 0.427 165 Y N -0.780 119.528 120.300 0.013 0.000 2.625 165 Y HA 0.433 4.983 4.550 -0.000 0.000 0.338 165 Y C 1.073 176.982 175.900 0.016 0.000 1.123 165 Y CA -0.737 57.374 58.100 0.018 0.000 1.046 165 Y CB 2.342 40.813 38.460 0.018 0.000 1.299 165 Y HN 0.725 nan 8.280 nan 0.000 0.464 166 G N 0.951 109.867 108.800 0.195 0.000 2.176 166 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.253 166 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.253 166 G C -0.146 174.802 174.900 0.079 0.000 0.979 166 G CA 0.369 45.537 45.100 0.115 0.000 0.641 166 G HN 0.922 nan 8.290 nan 0.000 0.530 167 R N -1.164 119.377 120.500 0.069 0.000 2.712 167 R HA 0.624 4.964 4.340 -0.000 0.000 0.272 167 R C 0.357 176.684 176.300 0.045 0.000 1.032 167 R CA -0.470 55.663 56.100 0.054 0.000 0.874 167 R CB 0.194 30.518 30.300 0.040 0.000 1.256 167 R HN 0.930 nan 8.270 nan 0.000 0.468 168 G N 1.212 110.042 108.800 0.050 0.000 2.594 168 G HA2 0.376 4.335 3.960 -0.000 0.000 0.243 168 G HA3 0.376 4.335 3.960 -0.000 0.000 0.243 168 G C -0.182 174.734 174.900 0.027 0.000 1.229 168 G CA -0.892 44.233 45.100 0.042 0.000 0.843 168 G HN 0.364 nan 8.290 nan 0.000 0.578 169 L N -0.151 121.087 121.223 0.025 0.000 2.379 169 L HA 0.458 4.797 4.340 -0.000 0.000 0.269 169 L C 0.026 176.935 176.870 0.065 0.000 1.084 169 L CA -0.592 54.266 54.840 0.031 0.000 0.802 169 L CB 1.270 43.399 42.059 0.116 0.000 1.175 169 L HN 0.211 nan 8.230 nan 0.000 0.448 170 L N 1.300 122.552 121.223 0.048 0.000 2.333 170 L HA 0.646 4.986 4.340 -0.000 0.000 0.280 170 L C 0.304 177.255 176.870 0.136 0.000 1.004 170 L CA -0.300 54.602 54.840 0.104 0.000 0.820 170 L CB 1.735 43.829 42.059 0.059 0.000 1.247 170 L HN 0.695 nan 8.230 nan 0.000 0.416 171 G N 0.821 109.719 108.800 0.164 0.000 3.016 171 G HA2 0.649 4.609 3.960 -0.000 0.000 0.270 171 G HA3 0.649 4.609 3.960 -0.000 0.000 0.270 171 G C -1.669 173.263 174.900 0.053 0.000 1.352 171 G CA -0.535 44.629 45.100 0.106 0.000 1.060 171 G HN 0.682 nan 8.290 nan 0.000 0.538 172 C N -0.245 119.024 119.300 -0.052 0.000 3.198 172 C HA 0.573 5.033 4.460 -0.000 0.000 0.438 172 C C -0.362 174.579 174.990 -0.080 0.000 0.952 172 C CA -0.549 58.457 59.018 -0.020 0.000 1.216 172 C CB 0.317 28.069 27.740 0.020 0.000 1.594 172 C HN 0.831 nan 8.230 nan 0.000 0.598 173 T N 7.217 121.750 114.554 -0.034 0.000 2.780 173 T HA 0.407 4.756 4.350 -0.000 0.000 0.294 173 T C 0.605 175.299 174.700 -0.009 0.000 0.949 173 T CA -0.251 61.840 62.100 -0.016 0.000 1.074 173 T CB 0.361 69.255 68.868 0.044 0.000 0.910 173 T HN 0.577 nan 8.240 nan 0.000 0.501 174 I N 3.768 124.319 120.570 -0.032 0.000 2.754 174 I HA 0.246 4.415 4.170 -0.000 0.000 0.285 174 I C 0.683 176.785 176.117 -0.024 0.000 1.166 174 I CA 0.101 61.328 61.300 -0.121 0.000 1.417 174 I CB 0.107 37.811 38.000 -0.493 0.000 1.382 174 I HN 0.482 nan 8.210 nan 0.000 0.588 175 K N 5.323 125.707 120.400 -0.028 0.000 2.512 175 K HA 0.525 4.845 4.320 -0.000 0.000 0.263 175 K C -2.515 174.098 176.600 0.021 0.000 0.966 175 K CA -1.546 54.758 56.287 0.029 0.000 0.851 175 K CB 1.595 34.120 32.500 0.041 0.000 1.395 175 K HN 0.298 nan 8.250 nan 0.000 0.440 176 P HA 0.103 nan 4.420 nan 0.000 0.269 176 P C 0.301 177.639 177.300 0.063 0.000 1.217 176 P CA -0.095 63.026 63.100 0.034 0.000 0.783 176 P CB 0.889 32.590 31.700 0.001 0.000 0.898 177 K N 0.179 120.610 120.400 0.052 0.000 2.034 177 K HA -0.094 4.226 4.320 -0.000 0.000 0.214 177 K C 0.865 177.522 176.600 0.094 0.000 1.051 177 K CA 1.333 57.667 56.287 0.079 0.000 0.931 177 K CB -0.277 32.251 32.500 0.046 0.000 0.715 177 K HN 0.416 nan 8.250 nan 0.000 0.446 178 L N -2.453 118.755 121.223 -0.025 0.000 2.309 178 L HA 0.409 4.749 4.340 -0.000 0.000 0.261 178 L C 0.792 177.351 176.870 -0.518 0.000 1.021 178 L CA -0.334 54.371 54.840 -0.225 0.000 0.823 178 L CB 2.194 44.138 42.059 -0.191 0.000 1.366 178 L HN 0.475 nan 8.230 nan 0.000 0.423 179 G N 0.709 108.733 108.800 -1.293 0.000 2.238 179 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 179 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 179 G C -0.146 174.572 174.900 -0.303 0.000 0.996 179 G CA -0.497 44.101 45.100 -0.837 0.000 0.632 179 G HN 0.302 nan 8.290 nan 0.000 0.503 180 L N 2.376 123.570 121.223 -0.049 0.000 2.375 180 L HA 0.560 4.900 4.340 -0.000 0.000 0.271 180 L C 1.483 178.548 176.870 0.324 0.000 1.107 180 L CA -0.052 54.898 54.840 0.184 0.000 0.806 180 L CB 1.431 43.678 42.059 0.312 0.000 1.146 180 L HN 0.465 nan 8.230 nan 0.000 0.447 181 S N 1.470 117.309 115.700 0.232 0.000 2.614 181 S HA 0.317 4.786 4.470 -0.000 0.000 0.265 181 S C 1.034 175.755 174.600 0.203 0.000 1.303 181 S CA -0.160 58.164 58.200 0.206 0.000 1.000 181 S CB 1.550 64.817 63.200 0.112 0.000 0.935 181 S HN 0.700 nan 8.310 nan 0.000 0.551 182 A N 1.331 124.257 122.820 0.178 0.000 1.883 182 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 182 A C 2.167 179.820 177.584 0.115 0.000 1.186 182 A CA 1.904 54.089 52.037 0.246 0.000 0.624 182 A CB -0.988 18.243 19.000 0.386 0.000 0.822 182 A HN 0.952 nan 8.150 nan 0.000 0.444 183 K N -0.648 119.578 120.400 -0.289 0.000 2.097 183 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 183 K C 1.604 178.035 176.600 -0.282 0.000 1.050 183 K CA 1.398 57.199 56.287 -0.810 0.000 0.938 183 K CB -0.155 31.783 32.500 -0.937 0.000 0.718 183 K HN 0.398 nan 8.250 nan 0.000 0.442 184 N N -0.126 118.525 118.700 -0.082 0.000 2.309 184 N HA -0.149 4.590 4.740 -0.000 0.000 0.182 184 N C 1.446 176.991 175.510 0.058 0.000 1.018 184 N CA 0.859 53.907 53.050 -0.003 0.000 0.876 184 N CB -0.224 38.286 38.487 0.039 0.000 0.972 184 N HN 0.242 nan 8.380 nan 0.000 0.434 185 Y N 1.272 121.574 120.300 0.004 0.000 2.145 185 Y HA -0.081 4.468 4.550 -0.000 0.000 0.286 185 Y C 2.443 178.349 175.900 0.010 0.000 1.145 185 Y CA 1.786 59.912 58.100 0.043 0.000 1.148 185 Y CB -0.655 37.861 38.460 0.093 0.000 0.981 185 Y HN 0.053 nan 8.280 nan 0.000 0.507 186 G N -0.592 108.296 108.800 0.146 0.000 2.432 186 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.219 186 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.219 186 G C 1.759 176.694 174.900 0.058 0.000 1.135 186 G CA 0.832 45.985 45.100 0.088 0.000 0.767 186 G HN 0.354 nan 8.290 nan 0.000 0.550 187 R N 0.548 121.059 120.500 0.018 0.000 2.073 187 R HA 0.050 4.390 4.340 -0.000 0.000 0.234 187 R C 2.788 179.123 176.300 0.059 0.000 1.134 187 R CA 1.594 57.727 56.100 0.055 0.000 0.952 187 R CB -0.436 29.867 30.300 0.005 0.000 0.850 187 R HN 0.242 nan 8.270 nan 0.000 0.433 188 A N 0.376 123.186 122.820 -0.015 0.000 1.898 188 A HA -0.070 4.249 4.320 -0.000 0.000 0.216 188 A C 2.285 179.833 177.584 -0.060 0.000 1.181 188 A CA 1.476 53.478 52.037 -0.058 0.000 0.620 188 A CB -0.502 18.421 19.000 -0.129 0.000 0.819 188 A HN 0.238 nan 8.150 nan 0.000 0.442 189 V N -1.048 118.832 119.914 -0.056 0.000 2.295 189 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 189 V C 2.390 178.504 176.094 0.033 0.000 1.049 189 V CA 2.190 64.482 62.300 -0.014 0.000 1.024 189 V CB -1.050 30.745 31.823 -0.047 0.000 0.648 189 V HN 0.750 nan 8.190 nan 0.000 0.447 190 Y N 1.554 121.838 120.300 -0.027 0.000 2.128 190 Y HA -0.232 4.318 4.550 -0.000 0.000 0.284 190 Y C 2.548 178.443 175.900 -0.009 0.000 1.154 190 Y CA 1.980 60.074 58.100 -0.010 0.000 1.149 190 Y CB -0.429 38.031 38.460 -0.000 0.000 0.976 190 Y HN 0.270 nan 8.280 nan 0.000 0.505 191 E N -0.349 119.616 120.200 -0.391 0.000 2.110 191 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 191 E C 2.487 178.919 176.600 -0.281 0.000 0.988 191 E CA 1.385 57.519 56.400 -0.444 0.000 0.804 191 E CB -0.914 28.673 29.700 -0.188 0.000 0.745 191 E HN 0.564 nan 8.360 nan 0.000 0.458 192 C N 0.565 119.766 119.300 -0.164 0.000 2.462 192 C HA -0.058 4.402 4.460 -0.000 0.000 0.278 192 C C 2.878 177.803 174.990 -0.109 0.000 1.253 192 C CA 0.327 59.281 59.018 -0.106 0.000 1.713 192 C CB -1.130 26.577 27.740 -0.056 0.000 2.049 192 C HN 0.362 nan 8.230 nan 0.000 0.477 193 L N 1.348 122.515 121.223 -0.093 0.000 2.046 193 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 193 L C 2.895 179.708 176.870 -0.095 0.000 1.077 193 L CA 1.837 56.636 54.840 -0.068 0.000 0.747 193 L CB -0.815 41.239 42.059 -0.009 0.000 0.896 193 L HN 0.481 nan 8.230 nan 0.000 0.432 194 R N 0.667 121.063 120.500 -0.173 0.000 2.193 194 R HA -0.084 4.255 4.340 -0.000 0.000 0.229 194 R C 1.901 178.127 176.300 -0.124 0.000 1.110 194 R CA 1.351 57.356 56.100 -0.158 0.000 0.988 194 R CB -0.721 29.382 30.300 -0.327 0.000 0.871 194 R HN 0.280 nan 8.270 nan 0.000 0.458 195 G N -0.698 108.020 108.800 -0.137 0.000 2.813 195 G HA2 0.231 4.191 3.960 -0.000 0.000 0.209 195 G HA3 0.231 4.191 3.960 -0.000 0.000 0.209 195 G C 0.926 175.777 174.900 -0.081 0.000 1.150 195 G CA 0.337 45.374 45.100 -0.106 0.000 0.785 195 G HN 0.591 nan 8.290 nan 0.000 0.535 196 G N -0.816 107.939 108.800 -0.077 0.000 2.485 196 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.181 196 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.181 196 G C 0.281 175.135 174.900 -0.077 0.000 0.999 196 G CA -0.378 44.681 45.100 -0.067 0.000 0.721 196 G HN 0.299 nan 8.290 nan 0.000 0.486 197 L N 1.654 122.831 121.223 -0.078 0.000 2.397 197 L HA 0.338 4.678 4.340 -0.000 0.000 0.271 197 L C 1.032 177.828 176.870 -0.124 0.000 1.148 197 L CA -0.565 54.231 54.840 -0.074 0.000 0.825 197 L CB 0.655 42.689 42.059 -0.041 0.000 1.117 197 L HN 0.027 nan 8.230 nan 0.000 0.456 198 D N 1.666 121.944 120.400 -0.203 0.000 2.183 198 D HA 0.037 4.677 4.640 -0.000 0.000 0.205 198 D C -0.044 175.931 176.300 -0.542 0.000 0.962 198 D CA 1.500 55.228 54.000 -0.454 0.000 0.849 198 D CB 0.307 40.690 40.800 -0.694 0.000 0.978 198 D HN 0.153 nan 8.370 nan 0.000 0.488 199 F N -0.287 119.638 119.950 -0.042 0.000 2.620 199 F HA 0.373 4.900 4.527 -0.000 0.000 0.320 199 F C 0.625 176.281 175.800 -0.240 0.000 1.069 199 F CA -0.972 56.946 58.000 -0.138 0.000 0.953 199 F CB 1.745 40.642 39.000 -0.171 0.000 1.322 199 F HN -0.326 nan 8.300 nan 0.000 0.479 203 D N 1.003 121.541 120.400 0.231 0.000 2.368 203 D HA -0.008 4.631 4.640 -0.000 0.000 0.240 203 D C 1.512 177.814 176.300 0.003 0.000 1.169 203 D CA 0.007 54.073 54.000 0.109 0.000 0.906 203 D CB 1.097 41.972 40.800 0.125 0.000 1.187 203 D HN 0.400 nan 8.370 nan 0.000 0.435 204 E N 2.452 122.537 120.200 -0.192 0.000 2.130 204 E HA -0.278 4.072 4.350 -0.000 0.000 0.196 204 E C 0.778 177.274 176.600 -0.172 0.000 0.998 204 E CA 1.325 57.493 56.400 -0.386 0.000 0.806 204 E CB -0.521 28.544 29.700 -1.058 0.000 0.738 204 E HN 0.521 nan 8.360 nan 0.000 0.459 205 N N 1.087 119.733 118.700 -0.090 0.000 2.398 205 N HA -0.007 4.733 4.740 -0.000 0.000 0.188 205 N C 0.007 175.548 175.510 0.053 0.000 1.122 205 N CA -0.004 53.035 53.050 -0.018 0.000 0.866 205 N CB 0.080 38.567 38.487 0.000 0.000 0.970 205 N HN -0.022 nan 8.380 nan 0.000 0.462 206 V N 1.837 121.794 119.914 0.072 0.000 2.356 206 V HA 0.196 4.316 4.120 -0.000 0.000 0.258 206 V C 0.255 176.392 176.094 0.073 0.000 1.065 206 V CA -0.289 62.075 62.300 0.107 0.000 0.935 206 V CB -0.292 31.602 31.823 0.119 0.000 1.061 206 V HN 0.307 nan 8.190 nan 0.000 0.484 207 N N 2.606 121.335 118.700 0.048 0.000 2.871 207 N HA 0.245 4.985 4.740 -0.000 0.000 0.204 207 N C -0.148 175.391 175.510 0.048 0.000 1.233 207 N CA -0.310 52.764 53.050 0.040 0.000 1.124 207 N CB 0.556 39.043 38.487 -0.001 0.000 1.414 207 N HN 0.491 nan 8.380 nan 0.000 0.511 208 S N 0.211 115.911 115.700 0.001 0.000 2.720 208 S HA 0.439 4.909 4.470 -0.000 0.000 0.278 208 S C -1.823 172.699 174.600 -0.130 0.000 1.172 208 S CA -0.430 57.770 58.200 0.001 0.000 1.019 208 S CB 1.123 64.433 63.200 0.183 0.000 1.049 208 S HN 0.251 nan 8.310 nan 0.000 0.483 209 Q N 3.392 122.990 119.800 -0.337 0.000 2.553 209 Q HA 0.487 4.827 4.340 -0.000 0.000 0.293 209 Q C -2.131 173.583 176.000 -0.476 0.000 1.038 209 Q CA -1.770 53.765 55.803 -0.447 0.000 0.777 209 Q CB 1.458 29.772 28.738 -0.707 0.000 1.487 209 Q HN 0.255 nan 8.270 nan 0.000 0.426 210 P HA -0.204 nan 4.420 nan 0.000 0.216 210 P C 0.624 177.861 177.300 -0.105 0.000 1.154 210 P CA 1.497 64.524 63.100 -0.121 0.000 0.865 210 P CB 0.029 31.733 31.700 0.006 0.000 0.789 211 F N -2.555 117.407 119.950 0.021 0.000 2.502 211 F HA 0.242 4.769 4.527 -0.001 0.000 0.298 211 F C 0.969 176.786 175.800 0.027 0.000 1.111 211 F CA 0.220 58.235 58.000 0.026 0.000 1.445 211 F CB -0.613 38.406 39.000 0.032 0.000 1.081 211 F HN -0.165 nan 8.300 nan 0.000 0.558 212 M N 1.330 120.659 119.600 -0.451 0.000 2.387 212 M HA 0.323 4.803 4.480 -0.000 0.000 0.215 212 M C -1.459 174.678 176.300 -0.272 0.000 0.973 212 M CA -0.523 54.648 55.300 -0.216 0.000 0.924 212 M CB 0.934 33.515 32.600 -0.033 0.000 2.471 212 M HN -0.207 nan 8.290 nan 0.000 0.445 213 R N 3.985 124.385 120.500 -0.167 0.000 2.441 213 R HA 0.208 4.547 4.340 -0.000 0.000 0.284 213 R C 1.136 177.348 176.300 -0.146 0.000 1.070 213 R CA -0.171 55.828 56.100 -0.169 0.000 1.047 213 R CB 0.518 30.689 30.300 -0.214 0.000 1.016 213 R HN 0.948 nan 8.270 nan 0.000 0.477 214 W N 4.873 126.071 121.300 -0.170 0.000 2.318 214 W HA -0.244 4.415 4.660 -0.000 0.000 0.313 214 W C 1.150 177.506 176.519 -0.272 0.000 1.221 214 W CA 0.942 58.170 57.345 -0.195 0.000 1.266 214 W CB -0.531 28.738 29.460 -0.318 0.000 1.150 214 W HN 0.580 nan 8.180 nan 0.000 0.496 215 R N 1.016 120.678 120.500 -1.397 0.000 2.096 215 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 215 R C 1.923 177.952 176.300 -0.451 0.000 1.127 215 R CA 2.151 57.515 56.100 -1.226 0.000 0.968 215 R CB -0.409 29.009 30.300 -1.471 0.000 0.861 215 R HN 0.031 nan 8.270 nan 0.000 0.440 216 D N -0.220 119.975 120.400 -0.342 0.000 2.117 216 D HA -0.194 4.446 4.640 -0.000 0.000 0.197 216 D C 1.857 178.167 176.300 0.017 0.000 0.987 216 D CA 1.048 54.938 54.000 -0.182 0.000 0.829 216 D CB -0.196 40.572 40.800 -0.053 0.000 0.961 216 D HN 0.268 nan 8.370 nan 0.000 0.460 217 R N -0.207 120.378 120.500 0.141 0.000 2.073 217 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 217 R C 2.255 178.759 176.300 0.341 0.000 1.134 217 R CA 1.000 57.266 56.100 0.277 0.000 0.952 217 R CB -0.353 30.080 30.300 0.221 0.000 0.850 217 R HN 0.012 nan 8.270 nan 0.000 0.433 218 F N 0.816 120.810 119.950 0.073 0.000 2.120 218 F HA -0.202 4.325 4.527 -0.000 0.000 0.300 218 F C 2.110 177.925 175.800 0.025 0.000 1.095 218 F CA 1.063 59.122 58.000 0.098 0.000 1.249 218 F CB -0.731 38.380 39.000 0.185 0.000 0.995 218 F HN 0.062 nan 8.300 nan 0.000 0.480 219 L N -1.504 119.787 121.223 0.114 0.000 2.027 219 L HA -0.180 4.160 4.340 -0.000 0.000 0.206 219 L C 2.286 179.132 176.870 -0.040 0.000 1.074 219 L CA 1.558 56.369 54.840 -0.049 0.000 0.745 219 L CB -1.027 40.874 42.059 -0.263 0.000 0.898 219 L HN -0.043 nan 8.230 nan 0.000 0.433 220 F N -1.397 118.591 119.950 0.063 0.000 2.186 220 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 220 F C 2.440 178.252 175.800 0.019 0.000 1.090 220 F CA 0.981 59.008 58.000 0.044 0.000 1.307 220 F CB -1.133 37.901 39.000 0.056 0.000 1.019 220 F HN -0.182 nan 8.300 nan 0.000 0.489 221 V N -0.135 119.885 119.914 0.177 0.000 2.407 221 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 221 V C 2.584 178.653 176.094 -0.043 0.000 1.055 221 V CA 1.668 63.961 62.300 -0.012 0.000 1.049 221 V CB -1.317 30.395 31.823 -0.186 0.000 0.662 221 V HN 0.347 nan 8.190 nan 0.000 0.455 222 A N -0.603 122.207 122.820 -0.017 0.000 1.908 222 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 222 A C 2.301 179.869 177.584 -0.027 0.000 1.181 222 A CA 2.060 54.044 52.037 -0.088 0.000 0.627 222 A CB -0.527 18.505 19.000 0.054 0.000 0.818 222 A HN 0.605 nan 8.150 nan 0.000 0.445 223 E N -0.260 120.002 120.200 0.103 0.000 2.077 223 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 223 E C 2.186 178.838 176.600 0.087 0.000 0.989 223 E CA 1.009 57.496 56.400 0.145 0.000 0.800 223 E CB -0.223 29.567 29.700 0.150 0.000 0.746 223 E HN 0.553 nan 8.360 nan 0.000 0.452 224 A N 1.091 123.950 122.820 0.066 0.000 1.898 224 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 224 A C 2.147 179.787 177.584 0.093 0.000 1.181 224 A CA 1.147 53.239 52.037 0.091 0.000 0.620 224 A CB -0.577 18.493 19.000 0.116 0.000 0.819 224 A HN 0.286 nan 8.150 nan 0.000 0.442 225 I N -1.674 118.878 120.570 -0.031 0.000 2.127 225 I HA -0.304 3.865 4.170 -0.000 0.000 0.241 225 I C 2.394 178.487 176.117 -0.040 0.000 1.075 225 I CA 1.625 62.866 61.300 -0.099 0.000 1.334 225 I CB -0.526 37.282 38.000 -0.320 0.000 1.040 225 I HN 0.384 nan 8.210 nan 0.000 0.405 226 Y N 0.808 121.151 120.300 0.072 0.000 2.293 226 Y HA -0.218 4.332 4.550 -0.000 0.000 0.291 226 Y C 2.543 178.472 175.900 0.049 0.000 1.137 226 Y CA 1.137 59.269 58.100 0.053 0.000 1.202 226 Y CB -0.732 37.751 38.460 0.038 0.000 0.990 226 Y HN 0.132 nan 8.280 nan 0.000 0.537 227 K N 0.216 120.723 120.400 0.178 0.000 2.025 227 K HA -0.122 4.197 4.320 -0.000 0.000 0.207 227 K C 2.310 179.027 176.600 0.195 0.000 1.049 227 K CA 1.138 57.481 56.287 0.094 0.000 0.933 227 K CB -0.255 32.166 32.500 -0.132 0.000 0.714 227 K HN 0.203 nan 8.250 nan 0.000 0.438 228 A N 1.072 124.058 122.820 0.277 0.000 1.933 228 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 228 A C 2.083 179.750 177.584 0.138 0.000 1.175 228 A CA 1.660 53.847 52.037 0.250 0.000 0.628 228 A CB -0.596 18.516 19.000 0.185 0.000 0.814 228 A HN 0.576 nan 8.150 nan 0.000 0.444 229 Q N -0.574 119.303 119.800 0.129 0.000 2.079 229 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 229 Q C 2.139 178.197 176.000 0.096 0.000 0.974 229 Q CA 1.529 57.394 55.803 0.103 0.000 0.840 229 Q CB -0.333 28.488 28.738 0.139 0.000 0.898 229 Q HN 0.591 nan 8.270 nan 0.000 0.430 230 A N 0.628 123.516 122.820 0.113 0.000 1.930 230 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 230 A C 1.881 179.509 177.584 0.074 0.000 1.175 230 A CA 1.531 53.617 52.037 0.082 0.000 0.627 230 A CB -0.582 18.464 19.000 0.075 0.000 0.815 230 A HN 0.610 nan 8.150 nan 0.000 0.443 231 E N -0.352 119.906 120.200 0.097 0.000 2.072 231 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 231 E C 2.040 178.678 176.600 0.063 0.000 0.985 231 E CA 1.769 58.225 56.400 0.093 0.000 0.801 231 E CB -0.062 29.729 29.700 0.152 0.000 0.750 231 E HN 0.729 nan 8.360 nan 0.000 0.452 232 T N -3.856 110.731 114.554 0.056 0.000 3.044 232 T HA 0.220 4.569 4.350 -0.000 0.000 0.255 232 T C 1.571 176.285 174.700 0.023 0.000 1.073 232 T CA 0.731 62.848 62.100 0.029 0.000 1.125 232 T CB 0.432 69.308 68.868 0.013 0.000 0.908 232 T HN 0.331 nan 8.240 nan 0.000 0.480 233 G N 1.183 110.002 108.800 0.030 0.000 2.157 233 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.248 233 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.248 233 G C -0.274 174.635 174.900 0.015 0.000 0.979 233 G CA 0.150 45.265 45.100 0.025 0.000 0.650 233 G HN 0.679 nan 8.290 nan 0.000 0.529 234 E N -0.252 119.952 120.200 0.007 0.000 2.212 234 E HA 0.529 4.879 4.350 -0.000 0.000 0.268 234 E C 0.213 176.804 176.600 -0.015 0.000 0.902 234 E CA -1.078 55.313 56.400 -0.014 0.000 0.779 234 E CB 2.646 32.323 29.700 -0.038 0.000 1.172 234 E HN 0.070 nan 8.360 nan 0.000 0.409 235 V N 3.769 123.668 119.914 -0.026 0.000 2.617 235 V HA -0.034 4.085 4.120 -0.000 0.000 0.304 235 V C 0.295 176.354 176.094 -0.058 0.000 1.040 235 V CA 0.536 62.826 62.300 -0.016 0.000 1.149 235 V CB -0.030 31.781 31.823 -0.021 0.000 0.914 235 V HN 0.521 nan 8.190 nan 0.000 0.487 236 K N 3.010 123.401 120.400 -0.015 0.000 2.340 236 K HA 0.838 5.158 4.320 -0.000 0.000 0.244 236 K C 0.014 176.642 176.600 0.047 0.000 0.973 236 K CA -0.407 55.861 56.287 -0.032 0.000 0.828 236 K CB 2.382 34.883 32.500 0.001 0.000 1.226 236 K HN 0.857 nan 8.250 nan 0.000 0.437 237 G N -0.066 108.820 108.800 0.142 0.000 2.692 237 G HA2 0.470 4.429 3.960 -0.000 0.000 0.291 237 G HA3 0.470 4.429 3.960 -0.000 0.000 0.291 237 G C -2.036 173.076 174.900 0.353 0.000 1.423 237 G CA -0.429 44.864 45.100 0.322 0.000 0.843 237 G HN 0.635 nan 8.290 nan 0.000 0.486 238 H N -0.262 118.887 119.070 0.131 0.000 3.096 238 H HA 0.501 5.057 4.556 -0.000 0.000 0.335 238 H C -1.223 174.128 175.328 0.039 0.000 0.990 238 H CA -0.793 55.256 56.048 0.003 0.000 1.393 238 H CB 0.810 30.561 29.762 -0.018 0.000 1.742 238 H HN 0.408 nan 8.280 nan 0.000 0.501 239 Y N 5.475 125.532 120.300 -0.405 0.000 2.730 239 Y HA 0.119 4.669 4.550 -0.000 0.000 0.354 239 Y C 0.154 175.953 175.900 -0.168 0.000 1.139 239 Y CA -0.580 57.349 58.100 -0.286 0.000 1.516 239 Y CB -0.622 37.640 38.460 -0.330 0.000 1.204 239 Y HN 0.442 nan 8.280 nan 0.000 0.520 240 L N 4.347 125.597 121.223 0.045 0.000 2.281 240 L HA 0.196 4.536 4.340 -0.000 0.000 0.285 240 L C 0.639 177.524 176.870 0.025 0.000 1.074 240 L CA -0.367 54.403 54.840 -0.118 0.000 0.817 240 L CB 0.395 41.975 42.059 -0.799 0.000 1.168 240 L HN 0.545 nan 8.230 nan 0.000 0.434 241 N N 2.216 121.016 118.700 0.166 0.000 2.452 241 N HA 0.107 4.847 4.740 -0.000 0.000 0.266 241 N C 0.399 176.050 175.510 0.236 0.000 1.209 241 N CA 0.146 53.316 53.050 0.199 0.000 0.929 241 N CB 1.740 40.328 38.487 0.168 0.000 1.063 241 N HN 0.728 nan 8.380 nan 0.000 0.472 242 A N 2.656 125.569 122.820 0.155 0.000 2.267 242 A HA 0.094 4.413 4.320 -0.000 0.000 0.213 242 A C 0.730 178.327 177.584 0.022 0.000 1.192 242 A CA -0.023 52.040 52.037 0.043 0.000 0.851 242 A CB -0.146 18.852 19.000 -0.004 0.000 0.881 242 A HN 0.561 nan 8.150 nan 0.000 0.494 243 T N 1.901 116.535 114.554 0.134 0.000 2.905 243 T HA 0.423 4.773 4.350 -0.000 0.000 0.299 243 T C 0.231 174.933 174.700 0.003 0.000 1.024 243 T CA 0.996 63.181 62.100 0.142 0.000 1.151 243 T CB 0.494 69.386 68.868 0.040 0.000 0.987 243 T HN 0.750 nan 8.240 nan 0.000 0.535 244 A N 2.547 125.362 122.820 -0.009 0.000 2.568 244 A HA 0.806 5.126 4.320 -0.000 0.000 0.291 244 A C 1.292 178.849 177.584 -0.044 0.000 1.159 244 A CA -0.282 51.714 52.037 -0.069 0.000 0.679 244 A CB 0.589 19.500 19.000 -0.149 0.000 1.285 244 A HN 0.747 nan 8.150 nan 0.000 0.428 245 G N -0.780 107.989 108.800 -0.053 0.000 2.448 245 G HA2 0.342 4.302 3.960 -0.000 0.000 0.218 245 G HA3 0.342 4.302 3.960 -0.000 0.000 0.218 245 G C 0.690 175.568 174.900 -0.036 0.000 1.135 245 G CA 1.822 46.899 45.100 -0.038 0.000 0.784 245 G HN 1.626 nan 8.290 nan 0.000 0.543 246 T N -4.297 110.226 114.554 -0.051 0.000 2.883 246 T HA 0.307 4.656 4.350 -0.000 0.000 0.296 246 T C 0.808 175.466 174.700 -0.070 0.000 1.117 246 T CA -0.307 61.763 62.100 -0.050 0.000 1.006 246 T CB 1.428 70.268 68.868 -0.047 0.000 1.191 246 T HN -0.088 nan 8.240 nan 0.000 0.508 247 C N 0.591 119.852 119.300 -0.065 0.000 2.435 247 C HA 0.022 4.481 4.460 -0.000 0.000 0.279 247 C C 2.595 177.516 174.990 -0.115 0.000 1.321 247 C CA 0.664 59.628 59.018 -0.089 0.000 1.752 247 C CB -1.343 26.356 27.740 -0.069 0.000 1.959 247 C HN 1.001 nan 8.230 nan 0.000 0.500 248 E N 1.058 121.202 120.200 -0.093 0.000 2.077 248 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 248 E C 2.220 178.740 176.600 -0.133 0.000 0.989 248 E CA 1.064 57.406 56.400 -0.096 0.000 0.800 248 E CB -0.280 29.382 29.700 -0.063 0.000 0.746 248 E HN 0.535 nan 8.360 nan 0.000 0.452 249 E N 0.046 120.160 120.200 -0.142 0.000 2.072 249 E HA -0.142 4.207 4.350 -0.000 0.000 0.191 249 E C 2.044 178.449 176.600 -0.324 0.000 0.985 249 E CA 0.716 56.989 56.400 -0.212 0.000 0.801 249 E CB -0.283 29.310 29.700 -0.178 0.000 0.750 249 E HN 0.331 nan 8.360 nan 0.000 0.452 250 M N -0.163 119.285 119.600 -0.253 0.000 2.108 250 M HA -0.184 4.295 4.480 -0.000 0.000 0.261 250 M C 1.903 178.013 176.300 -0.317 0.000 1.066 250 M CA 1.374 56.514 55.300 -0.268 0.000 1.107 250 M CB 0.036 32.512 32.600 -0.206 0.000 1.356 250 M HN 0.016 nan 8.290 nan 0.000 0.406 251 M N 0.221 119.641 119.600 -0.299 0.000 2.200 251 M HA -0.126 4.354 4.480 -0.000 0.000 0.265 251 M C 1.889 177.990 176.300 -0.332 0.000 1.066 251 M CA 1.538 56.620 55.300 -0.362 0.000 1.127 251 M CB -1.081 31.334 32.600 -0.308 0.000 1.379 251 M HN 0.287 nan 8.290 nan 0.000 0.420 252 K N -0.106 120.129 120.400 -0.276 0.000 2.147 252 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 252 K C 2.101 178.518 176.600 -0.305 0.000 1.049 252 K CA 1.115 57.285 56.287 -0.196 0.000 0.936 252 K CB -0.116 32.319 32.500 -0.108 0.000 0.722 252 K HN 0.383 nan 8.250 nan 0.000 0.446 253 R N 0.289 120.410 120.500 -0.632 0.000 2.090 253 R HA -0.019 4.321 4.340 -0.000 0.000 0.228 253 R C 2.394 178.640 176.300 -0.091 0.000 1.110 253 R CA 1.044 56.680 56.100 -0.774 0.000 0.973 253 R CB -0.275 29.458 30.300 -0.944 0.000 0.869 253 R HN 0.142 nan 8.270 nan 0.000 0.440 254 A N 1.223 123.953 122.820 -0.150 0.000 1.898 254 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 254 A C 1.411 179.039 177.584 0.074 0.000 1.181 254 A CA 0.736 52.745 52.037 -0.047 0.000 0.620 254 A CB -0.385 18.421 19.000 -0.324 0.000 0.819 254 A HN 0.040 nan 8.150 nan 0.000 0.442 258 K N 0.539 121.079 120.400 0.234 0.000 2.032 258 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 258 K C 1.290 177.988 176.600 0.163 0.000 1.048 258 K CA 1.823 58.226 56.287 0.194 0.000 0.927 258 K CB -0.121 32.521 32.500 0.235 0.000 0.712 258 K HN 0.382 nan 8.250 nan 0.000 0.441 259 E N 0.663 120.966 120.200 0.172 0.000 2.338 259 E HA -0.121 4.228 4.350 -0.000 0.000 0.197 259 E C 1.868 178.553 176.600 0.142 0.000 1.007 259 E CA 0.702 57.186 56.400 0.140 0.000 0.849 259 E CB 0.056 29.834 29.700 0.131 0.000 0.774 259 E HN 0.429 nan 8.360 nan 0.000 0.506 260 L N -0.642 120.688 121.223 0.177 0.000 2.567 260 L HA 0.139 4.479 4.340 -0.000 0.000 0.225 260 L C 1.405 178.419 176.870 0.240 0.000 1.119 260 L CA 0.421 55.381 54.840 0.199 0.000 0.871 260 L CB 0.009 42.195 42.059 0.212 0.000 1.036 260 L HN 0.200 nan 8.230 nan 0.000 0.459 261 G N 0.687 109.605 108.800 0.196 0.000 2.168 261 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.263 261 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.263 261 G C 0.484 175.521 174.900 0.230 0.000 0.977 261 G CA 0.359 45.580 45.100 0.202 0.000 0.659 261 G HN 0.262 nan 8.290 nan 0.000 0.533 262 V N -1.781 118.237 119.914 0.173 0.000 2.963 262 V HA 0.571 4.690 4.120 -0.000 0.000 0.306 262 V C 0.242 176.384 176.094 0.080 0.000 1.077 262 V CA -0.597 61.748 62.300 0.076 0.000 1.124 262 V CB 0.978 32.795 31.823 -0.010 0.000 0.987 262 V HN 0.122 nan 8.190 nan 0.000 0.487 263 P HA 0.196 nan 4.420 nan 0.000 0.224 263 P C 0.240 177.563 177.300 0.038 0.000 1.157 263 P CA 0.909 64.050 63.100 0.067 0.000 0.799 263 P CB 0.655 32.418 31.700 0.105 0.000 0.809 264 I N -0.488 120.107 120.570 0.042 0.000 2.827 264 I HA 0.401 4.571 4.170 -0.000 0.000 0.298 264 I C -1.248 174.867 176.117 -0.003 0.000 1.235 264 I CA -1.682 59.608 61.300 -0.017 0.000 1.021 264 I CB 2.569 40.509 38.000 -0.100 0.000 1.259 264 I HN -0.236 nan 8.210 nan 0.000 0.427 265 I N 3.855 124.407 120.570 -0.031 0.000 3.239 265 I HA 0.671 4.841 4.170 -0.000 0.000 0.314 265 I C -1.077 175.039 176.117 -0.002 0.000 1.126 265 I CA -0.978 60.327 61.300 0.007 0.000 0.973 265 I CB 2.259 40.286 38.000 0.045 0.000 1.252 265 I HN 0.715 nan 8.210 nan 0.000 0.463 266 M N 1.123 120.771 119.600 0.080 0.000 2.658 266 M HA 0.607 5.087 4.480 -0.000 0.000 0.295 266 M C -1.512 174.903 176.300 0.193 0.000 1.248 266 M CA -0.574 54.806 55.300 0.133 0.000 0.843 266 M CB 2.583 35.338 32.600 0.258 0.000 1.749 266 M HN 0.799 nan 8.290 nan 0.000 0.464 267 H N 0.247 119.349 119.070 0.053 0.000 2.954 267 H HA 0.303 4.859 4.556 -0.000 0.000 0.361 267 H C -1.814 173.558 175.328 0.074 0.000 1.122 267 H CA -0.589 55.482 56.048 0.038 0.000 1.217 267 H CB 2.090 31.857 29.762 0.009 0.000 1.776 267 H HN 0.856 nan 8.280 nan 0.000 0.533 268 D N 5.509 125.652 120.400 -0.427 0.000 2.468 268 D HA -0.011 4.628 4.640 -0.000 0.000 0.218 268 D C 1.081 177.048 176.300 -0.554 0.000 1.155 268 D CA -0.188 53.637 54.000 -0.292 0.000 0.924 268 D CB 0.026 40.688 40.800 -0.230 0.000 1.029 268 D HN 0.543 nan 8.370 nan 0.000 0.515 269 Y N 1.080 121.083 120.300 -0.495 0.000 2.315 269 Y HA -0.143 4.407 4.550 -0.000 0.000 0.288 269 Y C 1.316 176.929 175.900 -0.478 0.000 1.154 269 Y CA 1.040 58.883 58.100 -0.430 0.000 1.229 269 Y CB -0.499 37.814 38.460 -0.245 0.000 0.980 269 Y HN 0.246 nan 8.280 nan 0.000 0.540 270 L N 0.342 121.025 121.223 -0.899 0.000 2.127 270 L HA -0.065 4.275 4.340 -0.000 0.000 0.203 270 L C 2.631 179.238 176.870 -0.439 0.000 1.080 270 L CA 1.574 55.922 54.840 -0.819 0.000 0.768 270 L CB -0.828 40.789 42.059 -0.737 0.000 0.924 270 L HN 0.427 nan 8.230 nan 0.000 0.444 271 T N -3.542 110.816 114.554 -0.328 0.000 2.985 271 T HA -0.004 4.346 4.350 -0.000 0.000 0.266 271 T C 1.832 176.422 174.700 -0.184 0.000 1.076 271 T CA 0.816 62.788 62.100 -0.213 0.000 1.135 271 T CB -0.362 68.408 68.868 -0.163 0.000 0.890 271 T HN 0.328 nan 8.240 nan 0.000 0.480 272 G N 1.221 109.877 108.800 -0.240 0.000 2.411 272 G HA2 0.458 4.417 3.960 -0.000 0.000 0.213 272 G HA3 0.458 4.417 3.960 -0.000 0.000 0.213 272 G C 0.823 175.697 174.900 -0.042 0.000 1.166 272 G CA 0.162 45.204 45.100 -0.096 0.000 0.802 272 G HN 1.201 nan 8.290 nan 0.000 0.533 273 G N -1.816 106.899 108.800 -0.142 0.000 2.576 273 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.686 273 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.686 273 G C 0.063 174.928 174.900 -0.058 0.000 1.242 273 G CA -0.249 44.771 45.100 -0.133 0.000 0.819 273 G HN 0.048 nan 8.290 nan 0.000 0.655 274 F N 0.713 120.671 119.950 0.015 0.000 2.186 274 F HA 0.005 4.532 4.527 -0.000 0.000 0.299 274 F C 3.087 178.911 175.800 0.041 0.000 1.090 274 F CA 2.269 60.286 58.000 0.029 0.000 1.307 274 F CB -0.516 38.448 39.000 -0.060 0.000 1.019 274 F HN 0.554 nan 8.300 nan 0.000 0.489 275 T N -0.257 114.422 114.554 0.208 0.000 2.708 275 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 275 T C 2.310 177.059 174.700 0.081 0.000 1.037 275 T CA 1.446 63.619 62.100 0.122 0.000 1.146 275 T CB -0.657 68.261 68.868 0.083 0.000 0.865 275 T HN 0.274 nan 8.240 nan 0.000 0.435 276 A N 1.548 124.410 122.820 0.070 0.000 1.930 276 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 276 A C 2.146 179.707 177.584 -0.039 0.000 1.175 276 A CA 1.893 53.935 52.037 0.008 0.000 0.627 276 A CB -0.848 18.167 19.000 0.025 0.000 0.815 276 A HN 0.522 nan 8.150 nan 0.000 0.443 277 N N -0.536 118.223 118.700 0.097 0.000 2.120 277 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 277 N C 1.657 177.202 175.510 0.058 0.000 1.024 277 N CA 2.216 55.325 53.050 0.098 0.000 0.852 277 N CB -0.280 38.390 38.487 0.306 0.000 1.003 277 N HN 0.386 nan 8.380 nan 0.000 0.424 278 T N -1.044 113.573 114.554 0.104 0.000 2.746 278 T HA -0.075 4.274 4.350 -0.000 0.000 0.267 278 T C 1.999 176.716 174.700 0.029 0.000 1.039 278 T CA 1.357 63.504 62.100 0.079 0.000 1.142 278 T CB -0.441 68.486 68.868 0.098 0.000 0.866 278 T HN 0.159 nan 8.240 nan 0.000 0.444 279 S N 1.201 116.907 115.700 0.010 0.000 2.368 279 S HA -0.041 4.429 4.470 -0.000 0.000 0.225 279 S C 1.925 176.522 174.600 -0.006 0.000 1.030 279 S CA 0.744 58.941 58.200 -0.004 0.000 0.999 279 S CB -0.458 62.726 63.200 -0.027 0.000 0.844 279 S HN 0.257 nan 8.310 nan 0.000 0.459 280 L N 1.737 122.921 121.223 -0.065 0.000 2.056 280 L HA 0.065 4.405 4.340 -0.000 0.000 0.207 280 L C 2.330 179.209 176.870 0.015 0.000 1.078 280 L CA 1.774 56.571 54.840 -0.072 0.000 0.749 280 L CB -1.008 40.902 42.059 -0.248 0.000 0.901 280 L HN 0.242 nan 8.230 nan 0.000 0.433 281 A N -0.379 122.437 122.820 -0.007 0.000 1.933 281 A HA -0.180 4.139 4.320 -0.000 0.000 0.218 281 A C 2.269 179.846 177.584 -0.011 0.000 1.175 281 A CA 2.059 54.089 52.037 -0.011 0.000 0.628 281 A CB -0.839 18.150 19.000 -0.017 0.000 0.814 281 A HN 0.504 nan 8.150 nan 0.000 0.444 282 I N -2.176 118.400 120.570 0.010 0.000 2.315 282 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 282 I C 2.434 178.561 176.117 0.016 0.000 1.117 282 I CA 1.544 62.844 61.300 -0.000 0.000 1.404 282 I CB -0.354 37.652 38.000 0.011 0.000 1.071 282 I HN 0.536 nan 8.210 nan 0.000 0.419 283 Y N 1.001 121.273 120.300 -0.047 0.000 2.181 283 Y HA -0.312 4.238 4.550 -0.000 0.000 0.288 283 Y C 2.698 178.585 175.900 -0.021 0.000 1.146 283 Y CA 1.553 59.633 58.100 -0.033 0.000 1.164 283 Y CB -0.414 38.023 38.460 -0.038 0.000 0.982 283 Y HN 0.181 nan 8.280 nan 0.000 0.515 284 C N 0.182 119.516 119.300 0.058 0.000 2.425 284 C HA -0.128 4.332 4.460 -0.000 0.000 0.277 284 C C 2.740 177.684 174.990 -0.076 0.000 1.280 284 C CA 1.375 60.401 59.018 0.012 0.000 1.744 284 C CB -1.228 26.552 27.740 0.066 0.000 1.989 284 C HN 0.575 nan 8.230 nan 0.000 0.491 285 R N 1.880 122.290 120.500 -0.150 0.000 2.073 285 R HA -0.092 4.247 4.340 -0.000 0.000 0.234 285 R C 1.465 177.676 176.300 -0.148 0.000 1.134 285 R CA 1.988 57.950 56.100 -0.231 0.000 0.952 285 R CB -0.849 29.336 30.300 -0.191 0.000 0.850 285 R HN 0.427 nan 8.270 nan 0.000 0.433 286 D N -0.302 120.002 120.400 -0.161 0.000 2.348 286 D HA -0.031 4.609 4.640 -0.000 0.000 0.216 286 D C 0.291 176.466 176.300 -0.208 0.000 0.970 286 D CA 0.708 54.610 54.000 -0.163 0.000 0.889 286 D CB 0.055 40.760 40.800 -0.159 0.000 0.912 286 D HN 0.353 nan 8.370 nan 0.000 0.524 287 N N -0.627 117.913 118.700 -0.266 0.000 2.160 287 N HA 0.107 4.846 4.740 -0.000 0.000 0.226 287 N C 0.823 176.289 175.510 -0.072 0.000 1.256 287 N CA 0.250 53.154 53.050 -0.244 0.000 0.890 287 N CB 1.876 40.044 38.487 -0.532 0.000 1.116 287 N HN 0.045 nan 8.380 nan 0.000 0.517 288 G N 1.702 110.521 108.800 0.031 0.000 2.221 288 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.265 288 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.265 288 G C -0.175 174.777 174.900 0.086 0.000 1.041 288 G CA 0.161 45.346 45.100 0.142 0.000 0.807 288 G HN 0.251 nan 8.290 nan 0.000 0.502 289 L N -0.178 121.133 121.223 0.146 0.000 2.295 289 L HA 0.548 4.888 4.340 -0.000 0.000 0.285 289 L C 1.080 178.027 176.870 0.129 0.000 1.035 289 L CA -1.044 53.854 54.840 0.096 0.000 0.806 289 L CB 1.363 43.487 42.059 0.109 0.000 1.214 289 L HN 0.067 nan 8.230 nan 0.000 0.426 290 L N 3.805 125.012 121.223 -0.027 0.000 2.426 290 L HA 0.209 4.549 4.340 -0.000 0.000 0.271 290 L C -0.417 176.383 176.870 -0.117 0.000 1.169 290 L CA -0.242 54.549 54.840 -0.081 0.000 0.836 290 L CB 1.073 43.009 42.059 -0.204 0.000 1.112 290 L HN 0.388 nan 8.230 nan 0.000 0.465 291 L N 3.482 124.616 121.223 -0.148 0.000 2.345 291 L HA 0.338 4.678 4.340 -0.000 0.000 0.274 291 L C -0.509 176.184 176.870 -0.294 0.000 0.999 291 L CA -0.262 54.480 54.840 -0.163 0.000 0.849 291 L CB 1.004 43.020 42.059 -0.072 0.000 1.220 291 L HN 0.455 nan 8.230 nan 0.000 0.422 292 H N 5.386 124.165 119.070 -0.485 0.000 2.580 292 H HA 0.546 5.102 4.556 -0.000 0.000 0.322 292 H C -0.847 174.370 175.328 -0.186 0.000 1.082 292 H CA -0.415 55.312 56.048 -0.536 0.000 1.383 292 H CB 0.747 29.886 29.762 -1.039 0.000 1.450 292 H HN 0.507 nan 8.280 nan 0.000 0.505 293 I N 5.881 126.081 120.570 -0.617 0.000 2.339 293 I HA 0.117 4.287 4.170 -0.000 0.000 0.290 293 I C 0.080 176.008 176.117 -0.314 0.000 0.994 293 I CA -0.433 60.662 61.300 -0.341 0.000 1.191 293 I CB 0.845 38.642 38.000 -0.337 0.000 1.343 293 I HN 0.726 nan 8.210 nan 0.000 0.458 294 H N 7.506 126.486 119.070 -0.150 0.000 2.473 294 H HA 0.315 4.870 4.556 -0.000 0.000 0.327 294 H C 0.384 175.683 175.328 -0.048 0.000 1.105 294 H CA -0.468 55.472 56.048 -0.178 0.000 1.280 294 H CB 1.449 31.145 29.762 -0.111 0.000 1.450 294 H HN 0.585 nan 8.280 nan 0.000 0.492 295 R N 3.166 123.496 120.500 -0.283 0.000 2.555 295 R HA 0.381 4.721 4.340 -0.000 0.000 0.272 295 R C 0.261 176.606 176.300 0.075 0.000 1.089 295 R CA -0.326 55.794 56.100 0.033 0.000 1.126 295 R CB -0.132 30.140 30.300 -0.045 0.000 1.250 295 R HN 0.385 nan 8.270 nan 0.000 0.551 296 A N 1.719 124.690 122.820 0.251 0.000 2.608 296 A HA -0.004 4.316 4.320 -0.000 0.000 0.239 296 A C 0.994 178.579 177.584 0.003 0.000 1.018 296 A CA 1.112 53.256 52.037 0.178 0.000 0.766 296 A CB -0.245 18.809 19.000 0.091 0.000 0.928 296 A HN 0.885 nan 8.150 nan 0.000 0.512 297 M N 0.598 120.180 119.600 -0.031 0.000 2.979 297 M HA -0.318 4.162 4.480 -0.000 0.000 0.202 297 M C 0.947 177.181 176.300 -0.110 0.000 0.602 297 M CA 2.122 57.365 55.300 -0.096 0.000 0.774 297 M CB -2.128 30.405 32.600 -0.111 0.000 2.769 297 M HN 1.298 nan 8.290 nan 0.000 0.294 298 H N -0.375 118.632 119.070 -0.104 0.000 2.352 298 H HA 0.206 4.762 4.556 -0.000 0.000 0.299 298 H C 1.788 177.083 175.328 -0.056 0.000 1.097 298 H CA 2.210 58.222 56.048 -0.060 0.000 1.311 298 H CB -0.679 29.076 29.762 -0.012 0.000 1.377 298 H HN 0.522 nan 8.280 nan 0.000 0.504 299 A N 1.109 123.379 122.820 -0.916 0.000 2.070 299 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 299 A C 2.535 179.972 177.584 -0.244 0.000 1.159 299 A CA 1.358 53.048 52.037 -0.579 0.000 0.656 299 A CB -0.854 17.803 19.000 -0.573 0.000 0.800 299 A HN 0.377 nan 8.150 nan 0.000 0.453 300 V N -0.296 119.504 119.914 -0.190 0.000 2.490 300 V HA -0.227 3.893 4.120 -0.000 0.000 0.250 300 V C 2.186 178.248 176.094 -0.053 0.000 1.061 300 V CA 2.042 64.281 62.300 -0.101 0.000 1.064 300 V CB -0.504 31.268 31.823 -0.085 0.000 0.670 300 V HN 0.614 nan 8.190 nan 0.000 0.461 301 I N 0.501 121.043 120.570 -0.047 0.000 3.172 301 I HA 0.007 4.177 4.170 -0.000 0.000 0.278 301 I C 1.633 177.759 176.117 0.014 0.000 1.174 301 I CA 0.946 62.242 61.300 -0.006 0.000 1.445 301 I CB -0.093 37.911 38.000 0.007 0.000 1.175 301 I HN 0.440 nan 8.210 nan 0.000 0.447 302 D N -0.280 120.126 120.400 0.009 0.000 2.395 302 D HA -0.033 4.607 4.640 -0.000 0.000 0.213 302 D C 1.813 178.097 176.300 -0.027 0.000 1.110 302 D CA -0.027 53.979 54.000 0.010 0.000 0.835 302 D CB 0.085 40.923 40.800 0.064 0.000 0.965 302 D HN -0.076 nan 8.370 nan 0.000 0.505 303 R N 0.334 120.812 120.500 -0.036 0.000 2.062 303 R HA 0.057 4.397 4.340 -0.000 0.000 0.229 303 R C 0.431 176.741 176.300 0.016 0.000 1.128 303 R CA 1.122 57.203 56.100 -0.032 0.000 0.960 303 R CB -0.266 29.998 30.300 -0.060 0.000 0.855 303 R HN 0.063 nan 8.270 nan 0.000 0.432 304 Q N 0.667 120.491 119.800 0.040 0.000 2.304 304 Q HA 0.050 4.390 4.340 -0.000 0.000 0.260 304 Q C 0.459 176.519 176.000 0.101 0.000 0.965 304 Q CA 0.159 56.005 55.803 0.071 0.000 0.898 304 Q CB 1.245 30.034 28.738 0.086 0.000 1.196 304 Q HN 0.250 nan 8.270 nan 0.000 0.402 305 R N 2.835 123.396 120.500 0.102 0.000 2.115 305 R HA -0.135 4.205 4.340 -0.000 0.000 0.230 305 R C 1.221 177.593 176.300 0.120 0.000 1.111 305 R CA 1.660 57.831 56.100 0.118 0.000 0.976 305 R CB 0.273 30.635 30.300 0.103 0.000 0.870 305 R HN 0.653 nan 8.270 nan 0.000 0.445 306 N N -1.057 117.716 118.700 0.123 0.000 2.373 306 N HA -0.098 4.642 4.740 -0.000 0.000 0.181 306 N C -0.429 175.206 175.510 0.208 0.000 1.082 306 N CA 0.526 53.657 53.050 0.136 0.000 0.885 306 N CB 0.131 38.687 38.487 0.115 0.000 0.977 306 N HN 0.295 nan 8.380 nan 0.000 0.462 307 H N -1.542 117.594 119.070 0.109 0.000 3.038 307 H HA 0.561 5.117 4.556 -0.000 0.000 0.362 307 H C 0.147 175.575 175.328 0.167 0.000 1.167 307 H CA 0.435 56.578 56.048 0.158 0.000 1.197 307 H CB 1.554 31.396 29.762 0.134 0.000 1.840 307 H HN 0.295 nan 8.280 nan 0.000 0.540 308 G N 2.235 110.985 108.800 -0.083 0.000 2.301 308 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.194 308 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.194 308 G C -1.483 173.426 174.900 0.015 0.000 1.266 308 G CA -0.293 44.796 45.100 -0.018 0.000 1.210 308 G HN 0.668 nan 8.290 nan 0.000 0.524 309 I N 0.895 121.467 120.570 0.004 0.000 2.534 309 I HA 0.319 4.489 4.170 -0.000 0.000 0.288 309 I C 0.030 176.198 176.117 0.086 0.000 1.077 309 I CA -0.884 60.428 61.300 0.020 0.000 1.051 309 I CB 2.051 40.016 38.000 -0.059 0.000 1.234 309 I HN 0.704 nan 8.210 nan 0.000 0.425 310 H N 4.853 123.946 119.070 0.038 0.000 2.790 310 H HA 0.022 4.578 4.556 -0.000 0.000 0.358 310 H C 0.417 175.812 175.328 0.113 0.000 1.103 310 H CA 0.603 56.708 56.048 0.095 0.000 1.426 310 H CB 1.095 30.904 29.762 0.078 0.000 1.424 310 H HN 0.640 nan 8.280 nan 0.000 0.599 311 F N 5.209 125.009 119.950 -0.249 0.000 2.192 311 F HA -0.235 4.292 4.527 -0.000 0.000 0.301 311 F C 2.608 178.383 175.800 -0.042 0.000 1.079 311 F CA 1.855 59.757 58.000 -0.162 0.000 1.303 311 F CB -0.125 38.617 39.000 -0.429 0.000 1.024 311 F HN 0.701 nan 8.300 nan 0.000 0.494 312 R N -0.324 120.278 120.500 0.169 0.000 2.117 312 R HA -0.145 4.195 4.340 -0.000 0.000 0.243 312 R C 1.808 178.078 176.300 -0.050 0.000 1.143 312 R CA 2.024 58.141 56.100 0.028 0.000 0.968 312 R CB -1.510 28.953 30.300 0.271 0.000 0.863 312 R HN 0.296 nan 8.270 nan 0.000 0.444 313 V N 1.851 121.778 119.914 0.021 0.000 2.379 313 V HA -0.148 3.971 4.120 -0.000 0.000 0.245 313 V C 2.473 178.615 176.094 0.081 0.000 1.044 313 V CA 1.453 63.781 62.300 0.046 0.000 1.036 313 V CB -0.385 31.454 31.823 0.027 0.000 0.664 313 V HN 0.281 nan 8.190 nan 0.000 0.453 314 L N 0.148 121.377 121.223 0.011 0.000 2.131 314 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 314 L C 2.663 179.460 176.870 -0.122 0.000 1.092 314 L CA 1.397 56.298 54.840 0.102 0.000 0.759 314 L CB -0.762 41.356 42.059 0.099 0.000 0.903 314 L HN 0.367 nan 8.230 nan 0.000 0.435 315 A N 0.155 122.637 122.820 -0.564 0.000 1.897 315 A HA -0.150 4.169 4.320 -0.000 0.000 0.215 315 A C 2.342 179.810 177.584 -0.192 0.000 1.181 315 A CA 1.192 52.903 52.037 -0.544 0.000 0.620 315 A CB -0.215 18.346 19.000 -0.732 0.000 0.821 315 A HN 0.265 nan 8.150 nan 0.000 0.443 316 K N -0.151 120.230 120.400 -0.030 0.000 2.097 316 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 316 K C 2.282 178.925 176.600 0.072 0.000 1.049 316 K CA 1.063 57.460 56.287 0.183 0.000 0.933 316 K CB -0.305 32.342 32.500 0.244 0.000 0.717 316 K HN 0.430 nan 8.250 nan 0.000 0.442 317 A N 1.892 124.729 122.820 0.029 0.000 1.902 317 A HA -0.146 4.173 4.320 -0.000 0.000 0.217 317 A C 2.046 179.590 177.584 -0.068 0.000 1.181 317 A CA 1.028 53.006 52.037 -0.098 0.000 0.623 317 A CB -0.513 18.403 19.000 -0.140 0.000 0.818 317 A HN 0.236 nan 8.150 nan 0.000 0.443 318 L N -0.287 120.930 121.223 -0.010 0.000 2.093 318 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 318 L C 2.426 179.162 176.870 -0.223 0.000 1.085 318 L CA 2.264 56.991 54.840 -0.189 0.000 0.755 318 L CB -0.866 40.811 42.059 -0.637 0.000 0.904 318 L HN 0.552 nan 8.230 nan 0.000 0.435 319 R N -0.530 119.821 120.500 -0.249 0.000 2.096 319 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 319 R C 2.270 178.414 176.300 -0.260 0.000 1.127 319 R CA 1.679 57.585 56.100 -0.324 0.000 0.968 319 R CB -0.081 29.877 30.300 -0.570 0.000 0.861 319 R HN 0.373 nan 8.270 nan 0.000 0.440 320 M N -0.952 118.502 119.600 -0.243 0.000 2.123 320 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 320 M C 2.495 178.694 176.300 -0.169 0.000 1.069 320 M CA 1.639 56.708 55.300 -0.386 0.000 1.133 320 M CB -0.204 31.896 32.600 -0.834 0.000 1.356 320 M HN 0.124 nan 8.290 nan 0.000 0.415 321 S N -0.284 115.360 115.700 -0.092 0.000 2.368 321 S HA 0.055 4.525 4.470 -0.000 0.000 0.225 321 S C 0.831 175.457 174.600 0.043 0.000 1.030 321 S CA 1.299 59.542 58.200 0.073 0.000 0.999 321 S CB -0.343 62.977 63.200 0.201 0.000 0.844 321 S HN 0.666 nan 8.310 nan 0.000 0.459 322 G N -1.530 107.246 108.800 -0.041 0.000 3.088 322 G HA2 0.419 4.379 3.960 -0.000 0.000 0.620 322 G HA3 0.419 4.379 3.960 -0.000 0.000 0.620 322 G C -0.332 174.503 174.900 -0.108 0.000 1.375 322 G CA -0.445 44.614 45.100 -0.069 0.000 1.016 322 G HN 1.017 nan 8.290 nan 0.000 0.590 323 G N 0.827 109.542 108.800 -0.142 0.000 2.717 323 G HA2 0.572 4.532 3.960 -0.000 0.000 0.300 323 G HA3 0.572 4.532 3.960 -0.000 0.000 0.300 323 G C -0.097 174.719 174.900 -0.139 0.000 1.424 323 G CA 0.149 45.152 45.100 -0.163 0.000 1.033 323 G HN 0.330 nan 8.290 nan 0.000 0.577 324 D N 0.080 120.407 120.400 -0.122 0.000 2.213 324 D HA 0.059 4.698 4.640 -0.000 0.000 0.205 324 D C 0.483 176.824 176.300 0.068 0.000 0.961 324 D CA 1.126 55.093 54.000 -0.054 0.000 0.853 324 D CB 0.347 41.097 40.800 -0.082 0.000 0.967 324 D HN 0.591 nan 8.370 nan 0.000 0.496 325 H N -0.987 117.955 119.070 -0.213 0.000 2.797 325 H HA 0.556 5.111 4.556 -0.000 0.000 0.372 325 H C -1.151 173.981 175.328 -0.327 0.000 1.168 325 H CA -1.071 54.832 56.048 -0.243 0.000 1.163 325 H CB 2.708 32.333 29.762 -0.229 0.000 1.778 325 H HN -0.143 nan 8.280 nan 0.000 0.551 326 L N 1.669 122.806 121.223 -0.142 0.000 2.588 326 L HA 0.179 4.519 4.340 -0.000 0.000 0.263 326 L C -1.079 175.759 176.870 -0.053 0.000 0.935 326 L CA -0.330 54.426 54.840 -0.140 0.000 0.891 326 L CB 1.452 43.433 42.059 -0.130 0.000 1.318 326 L HN 0.721 nan 8.230 nan 0.000 0.409 327 H N 2.669 121.626 119.070 -0.188 0.000 2.928 327 H HA 0.199 4.755 4.556 -0.000 0.000 0.338 327 H C 0.354 175.600 175.328 -0.138 0.000 1.047 327 H CA 0.887 56.823 56.048 -0.186 0.000 1.435 327 H CB 1.058 30.637 29.762 -0.305 0.000 1.428 327 H HN 0.762 nan 8.280 nan 0.000 0.590 328 S N 1.762 117.460 115.700 -0.004 0.000 2.603 328 S HA 0.310 4.780 4.470 -0.000 0.000 0.232 328 S C 0.961 175.679 174.600 0.197 0.000 1.016 328 S CA 0.094 58.422 58.200 0.214 0.000 0.976 328 S CB 1.097 64.538 63.200 0.403 0.000 0.921 328 S HN 1.082 nan 8.310 nan 0.000 0.516 329 G N 1.159 109.967 108.800 0.013 0.000 2.712 329 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.683 329 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.683 329 G C 0.252 175.219 174.900 0.112 0.000 1.320 329 G CA 0.218 45.341 45.100 0.038 0.000 0.847 329 G HN 0.999 nan 8.290 nan 0.000 0.553 330 T N -3.601 110.994 114.554 0.069 0.000 2.954 330 T HA 0.465 4.815 4.350 -0.000 0.000 0.252 330 T C 1.756 176.502 174.700 0.077 0.000 0.983 330 T CA 1.418 63.574 62.100 0.093 0.000 0.941 330 T CB 0.493 69.309 68.868 -0.086 0.000 1.141 330 T HN 2.302 nan 8.240 nan 0.000 0.500 331 V N 0.638 120.571 119.914 0.032 0.000 0.441 331 V HA -0.318 3.802 4.120 -0.000 0.000 0.092 331 V C 1.945 178.030 176.094 -0.016 0.000 2.557 331 V CA 1.838 64.140 62.300 0.002 0.000 3.721 331 V CB -1.870 29.929 31.823 -0.040 0.000 0.992 331 V HN 0.760 nan 8.190 nan 0.000 1.042 332 V N -1.194 118.676 119.914 -0.074 0.000 3.621 332 V HA 0.709 4.829 4.120 -0.000 0.000 0.285 332 V C 1.255 177.234 176.094 -0.191 0.000 1.346 332 V CA 1.192 63.419 62.300 -0.122 0.000 1.104 332 V CB 0.049 31.744 31.823 -0.214 0.000 0.913 332 V HN 0.882 nan 8.190 nan 0.000 0.432 333 G N 1.517 110.189 108.800 -0.213 0.000 2.494 333 G HA2 0.244 4.204 3.960 -0.000 0.000 0.270 333 G HA3 0.244 4.204 3.960 -0.000 0.000 0.270 333 G C 0.767 175.391 174.900 -0.461 0.000 1.423 333 G CA 0.076 44.998 45.100 -0.297 0.000 1.055 333 G HN 0.521 nan 8.290 nan 0.000 0.536 334 K N -1.259 118.638 120.400 -0.838 0.000 2.366 334 K HA 0.130 4.449 4.320 -0.000 0.000 0.198 334 K C 0.265 176.640 176.600 -0.376 0.000 1.044 334 K CA 0.410 56.120 56.287 -0.963 0.000 0.973 334 K CB -0.229 31.719 32.500 -0.921 0.000 0.767 334 K HN 0.178 nan 8.250 nan 0.000 0.475 335 L N 1.905 122.979 121.223 -0.247 0.000 2.331 335 L HA 0.285 4.625 4.340 -0.000 0.000 0.275 335 L C 0.021 176.848 176.870 -0.071 0.000 1.022 335 L CA -0.957 53.800 54.840 -0.137 0.000 0.812 335 L CB 1.694 43.691 42.059 -0.103 0.000 1.257 335 L HN 0.109 nan 8.230 nan 0.000 0.435 336 E N 0.905 121.081 120.200 -0.041 0.000 2.392 336 E HA 0.419 4.768 4.350 -0.000 0.000 0.264 336 E C -0.228 176.394 176.600 0.037 0.000 1.024 336 E CA 0.089 56.494 56.400 0.009 0.000 0.903 336 E CB 0.673 30.378 29.700 0.008 0.000 0.963 336 E HN 0.749 nan 8.360 nan 0.000 0.432 337 G N 4.319 113.158 108.800 0.065 0.000 2.880 337 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.303 337 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.303 337 G C -0.968 173.979 174.900 0.078 0.000 2.853 337 G CA -0.716 44.444 45.100 0.101 0.000 0.748 337 G HN 0.483 nan 8.290 nan 0.000 0.349 338 E N 2.126 122.383 120.200 0.095 0.000 2.415 338 E HA 0.065 4.414 4.350 -0.000 0.000 0.263 338 E C 1.542 178.148 176.600 0.009 0.000 0.995 338 E CA -0.357 56.080 56.400 0.062 0.000 0.915 338 E CB 0.839 30.592 29.700 0.089 0.000 0.951 338 E HN 0.585 nan 8.360 nan 0.000 0.449 339 R N 3.709 124.193 120.500 -0.025 0.000 2.122 339 R HA -0.226 4.114 4.340 -0.000 0.000 0.236 339 R C 1.511 177.743 176.300 -0.112 0.000 1.129 339 R CA 2.055 58.104 56.100 -0.085 0.000 0.925 339 R CB 0.005 30.262 30.300 -0.072 0.000 0.850 339 R HN 0.527 nan 8.270 nan 0.000 0.431 340 E N 0.008 120.167 120.200 -0.068 0.000 2.058 340 E HA -0.167 4.182 4.350 -0.000 0.000 0.194 340 E C 2.116 178.666 176.600 -0.083 0.000 0.997 340 E CA 1.289 57.647 56.400 -0.070 0.000 0.801 340 E CB -0.457 29.222 29.700 -0.035 0.000 0.746 340 E HN 0.242 nan 8.360 nan 0.000 0.450 341 V N 1.293 121.189 119.914 -0.030 0.000 2.343 341 V HA -0.237 3.882 4.120 -0.000 0.000 0.247 341 V C 2.341 178.286 176.094 -0.249 0.000 1.051 341 V CA 2.130 64.445 62.300 0.027 0.000 1.036 341 V CB -0.692 31.278 31.823 0.245 0.000 0.654 341 V HN 0.304 nan 8.190 nan 0.000 0.451 342 T N 0.284 114.592 114.554 -0.410 0.000 2.737 342 T HA -0.116 4.234 4.350 -0.000 0.000 0.265 342 T C 1.870 176.066 174.700 -0.839 0.000 1.038 342 T CA 1.468 62.975 62.100 -0.988 0.000 1.144 342 T CB -0.295 68.332 68.868 -0.402 0.000 0.866 342 T HN 0.303 nan 8.240 nan 0.000 0.434 343 L N 0.717 121.683 121.223 -0.429 0.000 2.127 343 L HA -0.042 4.298 4.340 -0.000 0.000 0.211 343 L C 2.895 179.640 176.870 -0.208 0.000 1.089 343 L CA 1.197 55.865 54.840 -0.286 0.000 0.757 343 L CB -0.905 41.033 42.059 -0.201 0.000 0.899 343 L HN 0.360 nan 8.230 nan 0.000 0.434 344 G N 0.949 109.624 108.800 -0.210 0.000 2.414 344 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.215 344 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.215 344 G C 1.260 176.185 174.900 0.042 0.000 1.188 344 G CA 0.866 45.927 45.100 -0.065 0.000 0.783 344 G HN 0.473 nan 8.290 nan 0.000 0.537 345 F N 0.639 120.673 119.950 0.139 0.000 2.661 345 F HA 0.274 4.801 4.527 -0.000 0.000 0.298 345 F C 2.064 177.950 175.800 0.144 0.000 1.137 345 F CA -0.252 57.843 58.000 0.157 0.000 1.454 345 F CB -0.812 38.319 39.000 0.220 0.000 1.103 345 F HN -0.007 nan 8.300 nan 0.000 0.577 346 V N 1.149 121.161 119.914 0.162 0.000 2.358 346 V HA -0.220 3.899 4.120 -0.000 0.000 0.246 346 V C 2.092 178.276 176.094 0.151 0.000 1.047 346 V CA 2.209 64.636 62.300 0.211 0.000 1.035 346 V CB -0.592 31.296 31.823 0.109 0.000 0.658 346 V HN 0.223 nan 8.190 nan 0.000 0.452 347 D N 0.066 120.529 120.400 0.105 0.000 2.144 347 D HA -0.099 4.541 4.640 -0.000 0.000 0.200 347 D C 2.114 178.506 176.300 0.153 0.000 0.978 347 D CA 1.072 55.135 54.000 0.105 0.000 0.833 347 D CB -0.196 40.652 40.800 0.081 0.000 0.961 347 D HN 0.327 nan 8.370 nan 0.000 0.470 348 L N -0.142 121.208 121.223 0.211 0.000 2.191 348 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 348 L C 2.443 179.422 176.870 0.181 0.000 1.103 348 L CA 0.735 55.770 54.840 0.325 0.000 0.769 348 L CB -0.225 42.039 42.059 0.341 0.000 0.908 348 L HN 0.045 nan 8.230 nan 0.000 0.438 349 M N -1.308 118.339 119.600 0.078 0.000 2.193 349 M HA -0.093 4.387 4.480 -0.000 0.000 0.265 349 M C 2.307 178.501 176.300 -0.176 0.000 1.071 349 M CA 1.567 56.814 55.300 -0.089 0.000 1.140 349 M CB -0.055 32.564 32.600 0.031 0.000 1.369 349 M HN 0.106 nan 8.290 nan 0.000 0.423 350 R N -0.360 120.106 120.500 -0.058 0.000 2.146 350 R HA 0.074 4.414 4.340 -0.000 0.000 0.206 350 R C 0.055 176.330 176.300 -0.042 0.000 1.049 350 R CA 0.297 56.365 56.100 -0.053 0.000 1.029 350 R CB 0.041 30.351 30.300 0.017 0.000 0.949 350 R HN 0.271 nan 8.270 nan 0.000 0.471 351 D N 0.487 120.901 120.400 0.024 0.000 2.358 351 D HA -0.023 4.617 4.640 -0.000 0.000 0.244 351 D C 0.348 176.746 176.300 0.164 0.000 1.163 351 D CA 0.100 54.158 54.000 0.097 0.000 0.945 351 D CB 0.872 41.758 40.800 0.145 0.000 1.152 351 D HN -0.055 nan 8.370 nan 0.000 0.451 352 D N -1.434 119.099 120.400 0.220 0.000 2.240 352 D HA -0.077 4.563 4.640 -0.000 0.000 0.206 352 D C -0.657 175.905 176.300 0.438 0.000 0.963 352 D CA 0.455 54.641 54.000 0.310 0.000 0.863 352 D CB 0.270 41.198 40.800 0.213 0.000 0.973 352 D HN 0.317 nan 8.370 nan 0.000 0.501 353 Y N 0.042 120.463 120.300 0.201 0.000 2.361 353 Y HA 0.473 5.022 4.550 -0.000 0.000 0.328 353 Y C -1.667 174.310 175.900 0.129 0.000 1.044 353 Y CA -1.013 57.171 58.100 0.139 0.000 1.085 353 Y CB 1.673 40.183 38.460 0.084 0.000 1.194 353 Y HN -0.309 nan 8.280 nan 0.000 0.438 354 V N 6.029 125.791 119.914 -0.254 0.000 2.443 354 V HA 0.336 4.456 4.120 -0.000 0.000 0.293 354 V C -0.473 175.444 176.094 -0.295 0.000 1.021 354 V CA -1.025 61.192 62.300 -0.139 0.000 0.848 354 V CB 1.492 33.329 31.823 0.023 0.000 0.998 354 V HN 0.748 nan 8.190 nan 0.000 0.424 355 E N 2.699 122.796 120.200 -0.172 0.000 2.373 355 E HA 0.216 4.565 4.350 -0.000 0.000 0.263 355 E C -0.005 176.558 176.600 -0.061 0.000 1.073 355 E CA -0.616 55.711 56.400 -0.121 0.000 0.894 355 E CB 1.287 30.991 29.700 0.007 0.000 1.008 355 E HN 0.543 nan 8.360 nan 0.000 0.420 356 K N 1.946 122.321 120.400 -0.041 0.000 2.524 356 K HA -0.111 4.209 4.320 -0.000 0.000 0.279 356 K C -0.746 175.827 176.600 -0.045 0.000 0.993 356 K CA 0.587 56.856 56.287 -0.031 0.000 1.030 356 K CB 0.338 32.825 32.500 -0.021 0.000 0.891 356 K HN 0.386 nan 8.250 nan 0.000 0.488 357 D N 3.916 124.277 120.400 -0.065 0.000 2.445 357 D HA 0.137 4.777 4.640 -0.000 0.000 0.236 357 D C 0.302 176.534 176.300 -0.113 0.000 1.315 357 D CA -0.445 53.512 54.000 -0.071 0.000 0.924 357 D CB 0.476 41.252 40.800 -0.040 0.000 1.447 357 D HN 0.502 nan 8.370 nan 0.000 0.532 358 R N 0.538 120.934 120.500 -0.174 0.000 2.159 358 R HA -0.089 4.251 4.340 -0.000 0.000 0.237 358 R C 1.829 178.030 176.300 -0.164 0.000 1.131 358 R CA 1.229 57.173 56.100 -0.259 0.000 0.982 358 R CB -0.680 29.440 30.300 -0.300 0.000 0.868 358 R HN 0.490 nan 8.270 nan 0.000 0.453 359 S N 0.174 115.811 115.700 -0.105 0.000 2.474 359 S HA -0.048 4.421 4.470 -0.000 0.000 0.235 359 S C 1.461 176.027 174.600 -0.056 0.000 0.997 359 S CA 0.641 58.799 58.200 -0.070 0.000 0.949 359 S CB 0.020 63.188 63.200 -0.052 0.000 0.766 359 S HN 0.281 nan 8.310 nan 0.000 0.517 360 R N 0.024 120.488 120.500 -0.059 0.000 2.596 360 R HA 0.327 4.667 4.340 -0.000 0.000 0.369 360 R C 1.112 177.398 176.300 -0.022 0.000 1.042 360 R CA 0.273 56.349 56.100 -0.041 0.000 1.120 360 R CB 0.482 30.758 30.300 -0.041 0.000 1.353 360 R HN 0.496 nan 8.270 nan 0.000 0.564 361 G N 1.668 110.442 108.800 -0.045 0.000 2.148 361 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.254 361 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.254 361 G C 0.194 175.140 174.900 0.076 0.000 0.981 361 G CA -0.057 45.042 45.100 -0.001 0.000 0.670 361 G HN 0.301 nan 8.290 nan 0.000 0.528 362 I N 0.994 121.568 120.570 0.006 0.000 2.281 362 I HA 0.292 4.462 4.170 -0.000 0.000 0.293 362 I C 1.340 177.449 176.117 -0.014 0.000 1.085 362 I CA -0.884 60.452 61.300 0.059 0.000 1.257 362 I CB 0.353 38.372 38.000 0.031 0.000 1.430 362 I HN 0.042 nan 8.210 nan 0.000 0.489 363 Y N 5.255 125.451 120.300 -0.174 0.000 2.395 363 Y HA 0.097 4.647 4.550 -0.000 0.000 0.293 363 Y C 0.377 175.961 175.900 -0.527 0.000 1.123 363 Y CA 0.714 58.582 58.100 -0.387 0.000 1.227 363 Y CB -0.075 38.022 38.460 -0.604 0.000 1.012 363 Y HN 0.310 nan 8.280 nan 0.000 0.552 364 F N -1.869 118.178 119.950 0.162 0.000 2.588 364 F HA 0.391 4.918 4.527 -0.000 0.000 0.314 364 F C 0.263 176.043 175.800 -0.034 0.000 1.069 364 F CA -1.713 56.328 58.000 0.068 0.000 0.931 364 F CB 1.007 40.043 39.000 0.060 0.000 1.260 364 F HN -0.516 nan 8.300 nan 0.000 0.465 365 T N 1.699 116.330 114.554 0.129 0.000 2.870 365 T HA 0.252 4.602 4.350 -0.000 0.000 0.300 365 T C -0.493 174.111 174.700 -0.161 0.000 0.989 365 T CA -0.027 62.022 62.100 -0.085 0.000 1.139 365 T CB 0.587 69.393 68.868 -0.105 0.000 0.920 365 T HN 0.428 nan 8.240 nan 0.000 0.537 366 Q N 2.791 122.408 119.800 -0.305 0.000 2.333 366 Q HA 0.333 4.673 4.340 -0.000 0.000 0.268 366 Q C -1.423 174.283 176.000 -0.489 0.000 1.007 366 Q CA -0.671 54.893 55.803 -0.398 0.000 0.810 366 Q CB 1.256 29.757 28.738 -0.394 0.000 1.264 366 Q HN 0.470 nan 8.270 nan 0.000 0.452 367 D N 4.062 124.239 120.400 -0.372 0.000 2.392 367 D HA 0.236 4.876 4.640 -0.000 0.000 0.228 367 D C -1.039 175.159 176.300 -0.170 0.000 1.074 367 D CA -0.248 53.709 54.000 -0.073 0.000 0.838 367 D CB 0.368 41.254 40.800 0.143 0.000 1.067 367 D HN 0.471 nan 8.370 nan 0.000 0.511 371 M N 3.581 123.260 119.600 0.133 0.000 2.239 371 M HA 0.240 4.720 4.480 -0.000 0.000 0.348 371 M C -2.628 173.655 176.300 -0.028 0.000 1.239 371 M CA -0.976 54.363 55.300 0.065 0.000 1.114 371 M CB 0.270 32.942 32.600 0.120 0.000 1.641 371 M HN -0.163 nan 8.290 nan 0.000 0.453 372 P HA 0.054 nan 4.420 nan 0.000 0.265 372 P C -0.589 176.612 177.300 -0.164 0.000 1.187 372 P CA 0.101 63.156 63.100 -0.076 0.000 0.766 372 P CB 0.322 31.985 31.700 -0.060 0.000 0.820 373 G N 1.518 110.240 108.800 -0.130 0.000 2.444 373 G HA2 0.430 4.389 3.960 -0.000 0.000 0.268 373 G HA3 0.430 4.389 3.960 -0.000 0.000 0.268 373 G C -0.712 174.102 174.900 -0.143 0.000 1.203 373 G CA -0.407 44.585 45.100 -0.180 0.000 0.835 373 G HN 0.355 nan 8.290 nan 0.000 0.543 374 V N 2.994 122.800 119.914 -0.178 0.000 2.439 374 V HA 0.260 4.379 4.120 -0.000 0.000 0.282 374 V C 0.465 176.516 176.094 -0.071 0.000 1.039 374 V CA -0.721 61.504 62.300 -0.126 0.000 0.913 374 V CB 1.417 33.133 31.823 -0.178 0.000 0.983 374 V HN 0.808 nan 8.190 nan 0.000 0.460 375 M N 9.809 129.386 119.600 -0.037 0.000 2.251 375 M HA 0.296 4.776 4.480 -0.000 0.000 0.346 375 M C -2.288 173.927 176.300 -0.141 0.000 1.499 375 M CA -1.396 53.855 55.300 -0.081 0.000 1.128 375 M CB 0.599 33.128 32.600 -0.119 0.000 1.809 375 M HN 0.372 nan 8.290 nan 0.000 0.464 376 P HA 0.130 nan 4.420 nan 0.000 0.275 376 P C -1.298 175.819 177.300 -0.305 0.000 1.227 376 P CA -0.266 62.761 63.100 -0.123 0.000 0.781 376 P CB 0.771 32.474 31.700 0.005 0.000 0.906 377 V N 3.012 122.724 119.914 -0.336 0.000 2.376 377 V HA 0.461 4.581 4.120 -0.000 0.000 0.287 377 V C 0.467 176.251 176.094 -0.516 0.000 1.015 377 V CA -0.837 61.187 62.300 -0.460 0.000 0.834 377 V CB 1.194 32.728 31.823 -0.483 0.000 1.001 377 V HN 0.690 nan 8.190 nan 0.000 0.428 378 A N 3.914 126.378 122.820 -0.594 0.000 2.269 378 A HA 0.798 5.118 4.320 -0.000 0.000 0.302 378 A C 0.134 177.477 177.584 -0.401 0.000 1.266 378 A CA -0.112 51.620 52.037 -0.509 0.000 0.894 378 A CB 0.817 19.403 19.000 -0.689 0.000 1.147 378 A HN 0.872 nan 8.150 nan 0.000 0.537 379 S N 1.754 117.283 115.700 -0.285 0.000 2.537 379 S HA 0.765 5.235 4.470 -0.000 0.000 0.270 379 S C -0.510 173.996 174.600 -0.156 0.000 1.142 379 S CA 0.413 58.469 58.200 -0.240 0.000 0.870 379 S CB 1.372 64.489 63.200 -0.138 0.000 1.112 379 S HN 2.603 nan 8.310 nan 0.000 0.466 380 G N 1.469 110.158 108.800 -0.186 0.000 3.199 380 G HA2 0.444 4.403 3.960 -0.000 0.000 0.680 380 G HA3 0.444 4.403 3.960 -0.000 0.000 0.680 380 G C 0.862 175.616 174.900 -0.243 0.000 1.197 380 G CA 0.296 45.297 45.100 -0.166 0.000 1.143 380 G HN 2.186 nan 8.290 nan 0.000 0.492 381 G N 0.457 109.135 108.800 -0.204 0.000 2.249 381 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.273 381 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.273 381 G C 0.603 175.504 174.900 0.000 0.000 1.036 381 G CA 1.123 46.107 45.100 -0.192 0.000 0.824 381 G HN 2.287 nan 8.290 nan 0.000 0.504 382 I N -2.392 118.145 120.570 -0.055 0.000 2.648 382 I HA 0.958 5.128 4.170 -0.000 0.000 0.304 382 I C 0.154 176.423 176.117 0.252 0.000 1.009 382 I CA -1.473 59.886 61.300 0.098 0.000 1.114 382 I CB 1.826 39.705 38.000 -0.202 0.000 1.293 382 I HN 0.302 nan 8.210 nan 0.000 0.449 383 H N 1.500 120.860 119.070 0.482 0.000 2.943 383 H HA 0.480 5.036 4.556 -0.000 0.000 0.323 383 H C 0.747 176.197 175.328 0.202 0.000 1.296 383 H CA -0.426 55.721 56.048 0.165 0.000 1.155 383 H CB 0.553 30.136 29.762 -0.298 0.000 1.882 383 H HN 0.379 nan 8.280 nan 0.000 0.553 384 V N -2.764 117.275 119.914 0.209 0.000 2.313 384 V HA -0.310 3.810 4.120 -0.000 0.000 0.253 384 V C 1.387 177.493 176.094 0.019 0.000 1.070 384 V CA 2.052 64.337 62.300 -0.026 0.000 1.057 384 V CB -1.326 30.372 31.823 -0.209 0.000 0.653 384 V HN 0.808 nan 8.190 nan 0.000 0.450 385 W N 0.289 121.744 121.300 0.258 0.000 2.525 385 W HA 0.044 4.703 4.660 -0.000 0.000 0.259 385 W C 2.436 178.967 176.519 0.020 0.000 1.253 385 W CA 1.253 58.664 57.345 0.110 0.000 1.262 385 W CB -0.575 28.981 29.460 0.161 0.000 1.122 385 W HN 0.413 nan 8.180 nan 0.000 0.607 386 H N -1.413 117.776 119.070 0.199 0.000 2.551 386 H HA -0.029 4.527 4.556 -0.000 0.000 0.266 386 H C 2.066 177.487 175.328 0.155 0.000 0.964 386 H CA 0.499 56.611 56.048 0.107 0.000 1.180 386 H CB 0.081 29.831 29.762 -0.020 0.000 1.408 386 H HN -0.029 nan 8.280 nan 0.000 0.563 387 M N 1.494 121.258 119.600 0.274 0.000 2.082 387 M HA -0.106 4.374 4.480 -0.000 0.000 0.258 387 M C -1.069 175.336 176.300 0.174 0.000 1.069 387 M CA 1.727 57.154 55.300 0.213 0.000 1.102 387 M CB -0.650 32.008 32.600 0.096 0.000 1.336 387 M HN 0.079 nan 8.290 nan 0.000 0.404 388 P HA -0.120 nan 4.420 nan 0.000 0.215 388 P C 1.158 178.533 177.300 0.125 0.000 1.157 388 P CA 2.346 65.525 63.100 0.131 0.000 0.868 388 P CB -0.331 31.452 31.700 0.138 0.000 0.788 389 A N -0.797 122.109 122.820 0.143 0.000 1.902 389 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 389 A C 2.229 179.872 177.584 0.098 0.000 1.181 389 A CA 1.470 53.571 52.037 0.106 0.000 0.623 389 A CB -1.675 17.395 19.000 0.116 0.000 0.818 389 A HN 0.090 nan 8.150 nan 0.000 0.443 390 L N -0.516 120.807 121.223 0.165 0.000 2.012 390 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 390 L C 2.516 179.548 176.870 0.270 0.000 1.073 390 L CA 1.276 56.270 54.840 0.258 0.000 0.748 390 L CB -0.672 41.549 42.059 0.271 0.000 0.891 390 L HN 0.242 nan 8.230 nan 0.000 0.431 391 V N -0.404 119.625 119.914 0.192 0.000 2.407 391 V HA -0.247 3.872 4.120 -0.000 0.000 0.248 391 V C 2.577 178.735 176.094 0.107 0.000 1.055 391 V CA 1.734 64.127 62.300 0.156 0.000 1.049 391 V CB -0.523 31.372 31.823 0.120 0.000 0.662 391 V HN 0.485 nan 8.190 nan 0.000 0.455 392 E N 0.306 120.548 120.200 0.070 0.000 2.072 392 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 392 E C 2.162 178.740 176.600 -0.037 0.000 0.985 392 E CA 1.406 57.820 56.400 0.023 0.000 0.801 392 E CB -0.054 29.658 29.700 0.020 0.000 0.750 392 E HN 0.615 nan 8.360 nan 0.000 0.452 393 I N -0.314 120.192 120.570 -0.107 0.000 2.233 393 I HA -0.228 3.942 4.170 -0.000 0.000 0.243 393 I C 2.010 177.880 176.117 -0.411 0.000 1.093 393 I CA 1.041 62.140 61.300 -0.335 0.000 1.380 393 I CB -0.248 37.392 38.000 -0.600 0.000 1.067 393 I HN 0.022 nan 8.210 nan 0.000 0.413 394 F N 0.448 120.396 119.950 -0.003 0.000 2.446 394 F HA 0.322 4.849 4.527 -0.000 0.000 0.292 394 F C 1.597 177.402 175.800 0.008 0.000 1.096 394 F CA 0.648 58.646 58.000 -0.003 0.000 1.438 394 F CB -0.697 38.298 39.000 -0.007 0.000 1.107 394 F HN 0.163 nan 8.300 nan 0.000 0.546 395 G N 0.622 109.529 108.800 0.177 0.000 2.632 395 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.224 395 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.224 395 G C 0.102 175.078 174.900 0.127 0.000 1.341 395 G CA 0.007 45.179 45.100 0.120 0.000 0.880 395 G HN 0.118 nan 8.290 nan 0.000 0.566 396 D N 0.510 120.968 120.400 0.095 0.000 2.224 396 D HA 0.075 4.715 4.640 -0.000 0.000 0.205 396 D C 0.823 177.166 176.300 0.071 0.000 0.965 396 D CA 1.167 55.217 54.000 0.083 0.000 0.852 396 D CB -0.085 40.762 40.800 0.078 0.000 0.947 396 D HN 0.371 nan 8.370 nan 0.000 0.494 397 D N 0.900 121.345 120.400 0.075 0.000 2.558 397 D HA 0.477 5.117 4.640 -0.000 0.000 0.221 397 D C -0.251 176.063 176.300 0.023 0.000 1.143 397 D CA 0.133 54.165 54.000 0.052 0.000 1.010 397 D CB 0.230 41.065 40.800 0.058 0.000 1.068 397 D HN 0.030 nan 8.370 nan 0.000 0.511 398 A N 0.337 123.142 122.820 -0.026 0.000 2.586 398 A HA 0.489 4.809 4.320 -0.000 0.000 0.291 398 A C -1.323 176.168 177.584 -0.154 0.000 1.062 398 A CA -0.788 51.165 52.037 -0.141 0.000 0.666 398 A CB 1.330 20.204 19.000 -0.210 0.000 1.281 398 A HN 0.387 nan 8.150 nan 0.000 0.421 399 C N 2.004 121.157 119.300 -0.245 0.000 2.319 399 C HA 0.747 5.207 4.460 -0.000 0.000 0.323 399 C C -0.734 174.135 174.990 -0.201 0.000 1.277 399 C CA -0.585 58.344 59.018 -0.148 0.000 1.517 399 C CB -1.091 26.561 27.740 -0.146 0.000 2.206 399 C HN 0.655 nan 8.230 nan 0.000 0.486 400 L N 6.840 128.009 121.223 -0.091 0.000 2.272 400 L HA 0.472 4.812 4.340 -0.000 0.000 0.289 400 L C -0.027 176.776 176.870 -0.111 0.000 1.032 400 L CA -0.045 54.711 54.840 -0.140 0.000 0.810 400 L CB 0.915 43.023 42.059 0.083 0.000 1.205 400 L HN 0.641 nan 8.230 nan 0.000 0.422 401 Q N 3.747 123.334 119.800 -0.356 0.000 2.293 401 Q HA 0.536 4.876 4.340 -0.000 0.000 0.261 401 Q C -1.470 174.226 176.000 -0.507 0.000 0.960 401 Q CA -0.493 55.165 55.803 -0.243 0.000 0.882 401 Q CB 2.339 30.982 28.738 -0.158 0.000 1.275 401 Q HN 0.397 nan 8.270 nan 0.000 0.445 402 F N 0.821 120.743 119.950 -0.048 0.000 2.513 402 F HA 0.359 4.886 4.527 -0.000 0.000 0.358 402 F C 0.854 176.628 175.800 -0.043 0.000 1.118 402 F CA -0.713 57.255 58.000 -0.053 0.000 1.037 402 F CB 1.305 40.272 39.000 -0.055 0.000 1.276 402 F HN 0.731 nan 8.300 nan 0.000 0.446 403 G N 1.591 110.430 108.800 0.066 0.000 2.624 403 G HA2 0.074 4.033 3.960 -0.000 0.000 0.216 403 G HA3 0.074 4.033 3.960 -0.000 0.000 0.216 403 G C 1.749 176.693 174.900 0.075 0.000 1.274 403 G CA 0.575 45.708 45.100 0.054 0.000 0.856 403 G HN 0.758 nan 8.290 nan 0.000 0.555 404 G N 0.617 109.452 108.800 0.057 0.000 2.462 404 G HA2 0.085 4.045 3.960 -0.000 0.000 0.220 404 G HA3 0.085 4.045 3.960 -0.000 0.000 0.220 404 G C 1.644 176.585 174.900 0.069 0.000 1.121 404 G CA 1.308 46.461 45.100 0.088 0.000 0.758 404 G HN 0.688 nan 8.290 nan 0.000 0.559 405 G N -0.795 107.983 108.800 -0.037 0.000 2.625 405 G HA2 0.139 4.099 3.960 -0.000 0.000 0.214 405 G HA3 0.139 4.099 3.960 -0.000 0.000 0.214 405 G C 1.380 176.343 174.900 0.105 0.000 1.132 405 G CA 1.541 46.520 45.100 -0.201 0.000 0.782 405 G HN 0.408 nan 8.290 nan 0.000 0.538 406 T N 0.011 114.673 114.554 0.182 0.000 3.221 406 T HA 0.092 4.442 4.350 -0.000 0.000 0.250 406 T C 1.844 176.663 174.700 0.199 0.000 0.988 406 T CA -0.174 62.030 62.100 0.173 0.000 1.163 406 T CB -0.026 68.898 68.868 0.093 0.000 1.098 406 T HN 0.039 nan 8.240 nan 0.000 0.422 407 L N 1.715 123.030 121.223 0.154 0.000 2.622 407 L HA 0.268 4.607 4.340 -0.000 0.000 0.233 407 L C 2.112 179.100 176.870 0.197 0.000 1.156 407 L CA 0.818 55.739 54.840 0.135 0.000 0.866 407 L CB -0.284 41.821 42.059 0.077 0.000 0.980 407 L HN 0.365 nan 8.230 nan 0.000 0.448 408 G N -3.148 105.843 108.800 0.319 0.000 3.126 408 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.224 408 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.224 408 G C 0.506 175.614 174.900 0.348 0.000 1.142 408 G CA -0.295 45.043 45.100 0.397 0.000 0.759 408 G HN 0.284 nan 8.290 nan 0.000 0.550 409 H N 2.064 121.275 119.070 0.235 0.000 2.815 409 H HA 0.090 4.645 4.556 -0.000 0.000 0.350 409 H C -1.056 174.230 175.328 -0.069 0.000 1.080 409 H CA -1.011 55.031 56.048 -0.011 0.000 1.433 409 H CB 2.084 31.855 29.762 0.015 0.000 1.432 409 H HN 0.014 nan 8.280 nan 0.000 0.592 410 P HA -0.127 nan 4.420 nan 0.000 0.222 410 P C 0.631 178.160 177.300 0.381 0.000 1.147 410 P CA 1.052 64.122 63.100 -0.050 0.000 0.790 410 P CB 0.108 31.669 31.700 -0.231 0.000 0.780 411 W N 0.381 121.880 121.300 0.331 0.000 3.220 411 W HA 0.506 5.165 4.660 -0.000 0.000 0.328 411 W C 1.083 177.653 176.519 0.084 0.000 1.205 411 W CA 0.447 57.902 57.345 0.184 0.000 1.773 411 W CB -0.512 29.048 29.460 0.167 0.000 1.086 411 W HN 0.060 nan 8.180 nan 0.000 0.622 412 G N 0.722 109.700 108.800 0.298 0.000 2.434 412 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.671 412 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.671 412 G C 0.572 175.504 174.900 0.054 0.000 1.280 412 G CA -0.252 44.931 45.100 0.137 0.000 0.975 412 G HN -0.070 nan 8.290 nan 0.000 0.510 413 N N -0.017 118.690 118.700 0.011 0.000 2.106 413 N HA 0.005 4.744 4.740 -0.000 0.000 0.188 413 N C 2.740 178.194 175.510 -0.093 0.000 1.029 413 N CA 2.525 55.555 53.050 -0.032 0.000 0.848 413 N CB -0.704 37.754 38.487 -0.048 0.000 1.007 413 N HN 1.082 nan 8.380 nan 0.000 0.423 414 A N 1.503 124.256 122.820 -0.110 0.000 1.877 414 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 414 A C -0.151 177.346 177.584 -0.144 0.000 1.186 414 A CA 1.442 53.399 52.037 -0.133 0.000 0.620 414 A CB -1.544 17.380 19.000 -0.127 0.000 0.822 414 A HN 0.228 nan 8.150 nan 0.000 0.443 415 P HA -0.051 nan 4.420 nan 0.000 0.217 415 P C 1.675 178.612 177.300 -0.606 0.000 1.150 415 P CA 1.600 64.521 63.100 -0.298 0.000 0.832 415 P CB -0.277 31.318 31.700 -0.174 0.000 0.787 416 G N 0.011 108.472 108.800 -0.565 0.000 2.408 416 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 416 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 416 G C 1.599 176.405 174.900 -0.156 0.000 1.150 416 G CA 0.842 45.756 45.100 -0.310 0.000 0.776 416 G HN 0.294 nan 8.290 nan 0.000 0.542 417 A N 1.149 123.882 122.820 -0.145 0.000 1.897 417 A HA 0.368 4.688 4.320 -0.000 0.000 0.215 417 A C 2.799 180.303 177.584 -0.134 0.000 1.181 417 A CA 1.997 53.963 52.037 -0.118 0.000 0.620 417 A CB -0.732 18.208 19.000 -0.101 0.000 0.821 417 A HN 0.701 nan 8.150 nan 0.000 0.443 418 A N 0.015 122.751 122.820 -0.140 0.000 1.902 418 A HA 0.143 4.462 4.320 -0.000 0.000 0.217 418 A C 2.490 179.995 177.584 -0.131 0.000 1.181 418 A CA 2.090 54.062 52.037 -0.110 0.000 0.623 418 A CB -0.993 17.955 19.000 -0.087 0.000 0.818 418 A HN 1.030 nan 8.150 nan 0.000 0.443 419 A N 0.299 123.014 122.820 -0.175 0.000 1.902 419 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 419 A C 1.971 179.430 177.584 -0.210 0.000 1.181 419 A CA 1.760 53.690 52.037 -0.178 0.000 0.623 419 A CB -0.607 18.326 19.000 -0.110 0.000 0.818 419 A HN 0.571 nan 8.150 nan 0.000 0.443 420 N N -0.675 117.874 118.700 -0.251 0.000 2.142 420 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 420 N C 1.903 177.263 175.510 -0.249 0.000 1.023 420 N CA 1.490 54.304 53.050 -0.393 0.000 0.852 420 N CB -0.363 37.771 38.487 -0.589 0.000 0.998 420 N HN 0.459 nan 8.380 nan 0.000 0.424 421 R N 1.408 121.814 120.500 -0.157 0.000 2.075 421 R HA 0.024 4.364 4.340 -0.000 0.000 0.232 421 R C 2.002 178.275 176.300 -0.045 0.000 1.126 421 R CA 0.908 56.958 56.100 -0.083 0.000 0.963 421 R CB -0.803 29.461 30.300 -0.059 0.000 0.858 421 R HN -0.036 nan 8.270 nan 0.000 0.435 422 V N 0.838 120.723 119.914 -0.048 0.000 2.295 422 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 422 V C 2.357 178.437 176.094 -0.023 0.000 1.049 422 V CA 2.021 64.328 62.300 0.010 0.000 1.024 422 V CB -1.001 30.783 31.823 -0.066 0.000 0.648 422 V HN 0.548 nan 8.190 nan 0.000 0.447 423 A N -0.200 122.550 122.820 -0.116 0.000 1.883 423 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 423 A C 2.179 179.738 177.584 -0.042 0.000 1.186 423 A CA 2.302 54.268 52.037 -0.119 0.000 0.624 423 A CB -0.679 18.207 19.000 -0.190 0.000 0.822 423 A HN 0.468 nan 8.150 nan 0.000 0.444 424 L N 0.188 121.386 121.223 -0.041 0.000 2.012 424 L HA -0.179 4.160 4.340 -0.000 0.000 0.210 424 L C 2.220 179.111 176.870 0.035 0.000 1.073 424 L CA 2.566 57.412 54.840 0.011 0.000 0.748 424 L CB -0.725 41.340 42.059 0.009 0.000 0.891 424 L HN 0.531 nan 8.230 nan 0.000 0.431 425 E N -0.390 119.833 120.200 0.039 0.000 2.106 425 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 425 E C 2.128 178.777 176.600 0.081 0.000 0.984 425 E CA 1.028 57.463 56.400 0.059 0.000 0.806 425 E CB -0.283 29.457 29.700 0.067 0.000 0.750 425 E HN 0.673 nan 8.360 nan 0.000 0.458 426 A N 0.968 123.850 122.820 0.102 0.000 1.898 426 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 426 A C 2.447 180.081 177.584 0.084 0.000 1.181 426 A CA 1.116 53.228 52.037 0.126 0.000 0.620 426 A CB -0.769 18.311 19.000 0.133 0.000 0.819 426 A HN 0.327 nan 8.150 nan 0.000 0.442 427 C N -1.189 118.149 119.300 0.063 0.000 2.446 427 C HA -0.048 4.412 4.460 -0.000 0.000 0.277 427 C C 3.038 178.066 174.990 0.064 0.000 1.275 427 C CA 1.458 60.514 59.018 0.063 0.000 1.727 427 C CB -1.414 26.366 27.740 0.066 0.000 2.010 427 C HN 0.641 nan 8.230 nan 0.000 0.486 428 T N 0.336 114.928 114.554 0.062 0.000 2.746 428 T HA -0.262 4.088 4.350 -0.000 0.000 0.267 428 T C 1.862 176.593 174.700 0.052 0.000 1.039 428 T CA 1.804 63.938 62.100 0.058 0.000 1.142 428 T CB -0.395 68.506 68.868 0.055 0.000 0.866 428 T HN 0.688 nan 8.240 nan 0.000 0.444 429 Q N 0.732 120.564 119.800 0.052 0.000 2.050 429 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 429 Q C 2.522 178.549 176.000 0.045 0.000 0.980 429 Q CA 1.531 57.361 55.803 0.045 0.000 0.840 429 Q CB -0.340 28.424 28.738 0.045 0.000 0.898 429 Q HN 0.517 nan 8.270 nan 0.000 0.424 430 A N 1.633 124.485 122.820 0.054 0.000 1.865 430 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 430 A C 2.192 179.803 177.584 0.045 0.000 1.191 430 A CA 1.725 53.793 52.037 0.052 0.000 0.623 430 A CB -0.850 18.186 19.000 0.060 0.000 0.826 430 A HN 0.483 nan 8.150 nan 0.000 0.444 431 R N -0.334 120.194 120.500 0.047 0.000 2.083 431 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 431 R C 1.757 178.079 176.300 0.037 0.000 1.137 431 R CA 1.996 58.122 56.100 0.043 0.000 0.951 431 R CB -0.462 29.866 30.300 0.047 0.000 0.851 431 R HN 0.524 nan 8.270 nan 0.000 0.434 432 N N 1.037 119.759 118.700 0.037 0.000 2.205 432 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 432 N C 0.984 176.510 175.510 0.026 0.000 1.015 432 N CA 1.460 54.529 53.050 0.031 0.000 0.862 432 N CB -0.131 38.375 38.487 0.030 0.000 0.986 432 N HN 0.475 nan 8.380 nan 0.000 0.429 433 E N -0.838 119.378 120.200 0.027 0.000 2.502 433 E HA 0.149 4.499 4.350 -0.000 0.000 0.194 433 E C 0.812 177.426 176.600 0.024 0.000 1.062 433 E CA 0.314 56.728 56.400 0.024 0.000 0.867 433 E CB 0.091 29.806 29.700 0.025 0.000 0.888 433 E HN 0.417 nan 8.360 nan 0.000 0.510 434 G N 1.927 110.743 108.800 0.026 0.000 2.176 434 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.232 434 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.232 434 G C 0.186 175.101 174.900 0.026 0.000 0.986 434 G CA -0.335 44.780 45.100 0.024 0.000 0.643 434 G HN 0.138 nan 8.290 nan 0.000 0.522 435 R N 0.475 120.993 120.500 0.031 0.000 2.582 435 R HA 0.413 4.753 4.340 -0.000 0.000 0.271 435 R C -0.619 175.702 176.300 0.035 0.000 1.078 435 R CA -0.290 55.830 56.100 0.034 0.000 1.127 435 R CB 0.566 30.890 30.300 0.040 0.000 1.038 435 R HN 0.156 nan 8.270 nan 0.000 0.500 436 D N 2.787 123.207 120.400 0.034 0.000 2.380 436 D HA 0.065 4.705 4.640 -0.000 0.000 0.230 436 D C 0.989 177.314 176.300 0.042 0.000 1.154 436 D CA -0.129 53.891 54.000 0.033 0.000 0.859 436 D CB 0.761 41.578 40.800 0.028 0.000 1.045 436 D HN 0.429 nan 8.370 nan 0.000 0.495 437 L N 3.096 124.346 121.223 0.046 0.000 2.079 437 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 437 L C 2.327 179.233 176.870 0.060 0.000 1.081 437 L CA 1.264 56.139 54.840 0.058 0.000 0.752 437 L CB -0.334 41.762 42.059 0.062 0.000 0.896 437 L HN 0.461 nan 8.230 nan 0.000 0.433 438 A N -0.362 122.486 122.820 0.046 0.000 2.070 438 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 438 A C 2.442 180.053 177.584 0.044 0.000 1.159 438 A CA 1.746 53.808 52.037 0.043 0.000 0.656 438 A CB -0.387 18.628 19.000 0.025 0.000 0.800 438 A HN 0.422 nan 8.150 nan 0.000 0.453 439 R N -1.169 119.357 120.500 0.043 0.000 2.257 439 R HA 0.128 4.467 4.340 -0.000 0.000 0.195 439 R C 0.917 177.246 176.300 0.049 0.000 0.921 439 R CA 0.642 56.766 56.100 0.040 0.000 1.069 439 R CB 0.306 30.623 30.300 0.030 0.000 1.115 439 R HN 0.501 nan 8.270 nan 0.000 0.571 440 E N -0.591 119.641 120.200 0.054 0.000 2.476 440 E HA 0.125 4.475 4.350 -0.000 0.000 0.196 440 E C 1.251 177.899 176.600 0.080 0.000 1.029 440 E CA 0.177 56.614 56.400 0.062 0.000 0.896 440 E CB 1.051 30.783 29.700 0.053 0.000 1.012 440 E HN 0.434 nan 8.360 nan 0.000 0.475 441 G N 1.650 110.505 108.800 0.091 0.000 2.476 441 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 441 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 441 G C 1.516 176.509 174.900 0.155 0.000 1.164 441 G CA 0.939 46.109 45.100 0.116 0.000 0.768 441 G HN 0.397 nan 8.290 nan 0.000 0.560 442 G N 0.707 109.617 108.800 0.183 0.000 2.440 442 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 442 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 442 G C 1.489 176.519 174.900 0.216 0.000 1.154 442 G CA 1.357 46.619 45.100 0.269 0.000 0.767 442 G HN 0.364 nan 8.290 nan 0.000 0.552 443 D N 0.179 120.659 120.400 0.133 0.000 2.144 443 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 443 D C 2.770 179.121 176.300 0.085 0.000 0.978 443 D CA 0.627 54.687 54.000 0.101 0.000 0.833 443 D CB -0.340 40.505 40.800 0.076 0.000 0.961 443 D HN 0.214 nan 8.370 nan 0.000 0.470 444 V N 1.700 121.663 119.914 0.082 0.000 2.295 444 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 444 V C 2.493 178.601 176.094 0.023 0.000 1.049 444 V CA 0.998 63.337 62.300 0.065 0.000 1.024 444 V CB -0.210 31.653 31.823 0.067 0.000 0.648 444 V HN 0.164 nan 8.190 nan 0.000 0.447 445 I N -0.064 120.504 120.570 -0.002 0.000 2.179 445 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 445 I C 2.647 178.660 176.117 -0.172 0.000 1.088 445 I CA 1.660 62.870 61.300 -0.150 0.000 1.357 445 I CB -1.243 36.587 38.000 -0.283 0.000 1.051 445 I HN 0.311 nan 8.210 nan 0.000 0.409 446 R N 0.269 120.753 120.500 -0.028 0.000 2.105 446 R HA -0.119 4.221 4.340 -0.000 0.000 0.239 446 R C 2.467 178.742 176.300 -0.042 0.000 1.135 446 R CA 1.624 57.724 56.100 0.000 0.000 0.967 446 R CB -0.252 30.115 30.300 0.111 0.000 0.861 446 R HN 0.293 nan 8.270 nan 0.000 0.442 447 S N 0.554 116.252 115.700 -0.004 0.000 2.383 447 S HA -0.104 4.366 4.470 -0.000 0.000 0.227 447 S C 2.017 176.596 174.600 -0.035 0.000 1.026 447 S CA 1.148 59.370 58.200 0.036 0.000 0.981 447 S CB -0.057 63.206 63.200 0.104 0.000 0.818 447 S HN 0.472 nan 8.310 nan 0.000 0.472 448 A N 0.334 123.059 122.820 -0.158 0.000 1.969 448 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 448 A C 2.274 179.263 177.584 -0.990 0.000 1.169 448 A CA 1.172 52.849 52.037 -0.599 0.000 0.635 448 A CB -1.163 17.589 19.000 -0.414 0.000 0.810 448 A HN 0.603 nan 8.150 nan 0.000 0.445 449 C N -0.242 118.742 119.300 -0.526 0.000 2.419 449 C HA -0.070 4.390 4.460 -0.000 0.000 0.283 449 C C 2.581 177.368 174.990 -0.338 0.000 1.373 449 C CA 1.138 59.904 59.018 -0.420 0.000 1.781 449 C CB -1.083 26.505 27.740 -0.255 0.000 1.886 449 C HN 0.571 nan 8.230 nan 0.000 0.520 450 K N 0.241 120.470 120.400 -0.285 0.000 2.148 450 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 450 K C 1.701 178.298 176.600 -0.005 0.000 1.050 450 K CA 1.403 57.640 56.287 -0.084 0.000 0.942 450 K CB -0.138 32.396 32.500 0.056 0.000 0.724 450 K HN 0.830 nan 8.250 nan 0.000 0.446 451 W N -0.804 120.496 121.300 -0.001 0.000 2.870 451 W HA 0.340 5.000 4.660 -0.000 0.000 0.358 451 W C 0.060 176.581 176.519 0.004 0.000 1.043 451 W CA -0.419 56.928 57.345 0.004 0.000 1.692 451 W CB -0.041 29.419 29.460 0.000 0.000 1.100 451 W HN -0.209 nan 8.180 nan 0.000 0.557 452 S N 2.666 118.085 115.700 -0.468 0.000 2.516 452 S HA 0.393 4.863 4.470 -0.000 0.000 0.268 452 S C -1.666 172.807 174.600 -0.212 0.000 1.251 452 S CA -1.225 56.761 58.200 -0.356 0.000 1.153 452 S CB 1.195 63.945 63.200 -0.749 0.000 1.009 452 S HN -0.311 nan 8.310 nan 0.000 0.479 453 P HA -0.070 nan 4.420 nan 0.000 0.218 453 P C 0.933 178.174 177.300 -0.097 0.000 1.148 453 P CA 0.970 64.109 63.100 0.066 0.000 0.822 453 P CB 0.257 32.130 31.700 0.289 0.000 0.784 454 E N -0.746 119.404 120.200 -0.083 0.000 2.051 454 E HA -0.155 4.194 4.350 -0.000 0.000 0.192 454 E C 1.816 178.267 176.600 -0.248 0.000 0.991 454 E CA 0.831 57.093 56.400 -0.230 0.000 0.799 454 E CB -1.282 28.345 29.700 -0.121 0.000 0.748 454 E HN 0.115 nan 8.360 nan 0.000 0.449 455 L N 0.434 121.497 121.223 -0.267 0.000 2.056 455 L HA -0.017 4.322 4.340 -0.000 0.000 0.207 455 L C 2.022 178.688 176.870 -0.340 0.000 1.078 455 L CA 1.975 56.630 54.840 -0.309 0.000 0.749 455 L CB -0.910 40.913 42.059 -0.394 0.000 0.901 455 L HN 0.110 nan 8.230 nan 0.000 0.433 456 A N -0.366 122.262 122.820 -0.321 0.000 1.908 456 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 456 A C 2.456 179.853 177.584 -0.310 0.000 1.181 456 A CA 1.976 53.852 52.037 -0.268 0.000 0.627 456 A CB -1.175 17.715 19.000 -0.183 0.000 0.818 456 A HN 0.579 nan 8.150 nan 0.000 0.445 457 A N -0.336 122.205 122.820 -0.466 0.000 1.898 457 A HA 0.205 4.525 4.320 -0.000 0.000 0.216 457 A C 2.496 179.658 177.584 -0.703 0.000 1.181 457 A CA 1.989 53.628 52.037 -0.664 0.000 0.620 457 A CB -0.946 17.282 19.000 -1.286 0.000 0.819 457 A HN 1.029 nan 8.150 nan 0.000 0.442 458 A N -0.922 121.538 122.820 -0.600 0.000 1.873 458 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 458 A C 2.295 179.704 177.584 -0.291 0.000 1.186 458 A CA 1.624 53.376 52.037 -0.476 0.000 0.616 458 A CB -1.293 17.674 19.000 -0.055 0.000 0.823 458 A HN 0.589 nan 8.150 nan 0.000 0.442 459 C N -0.899 118.239 119.300 -0.269 0.000 2.413 459 C HA -0.076 4.384 4.460 -0.000 0.000 0.277 459 C C 2.708 177.812 174.990 0.190 0.000 1.265 459 C CA 1.454 60.401 59.018 -0.119 0.000 1.752 459 C CB -0.999 26.537 27.740 -0.340 0.000 1.998 459 C HN 0.773 nan 8.230 nan 0.000 0.489 460 E N 1.010 121.169 120.200 -0.069 0.000 2.077 460 E HA -0.138 4.211 4.350 -0.000 0.000 0.193 460 E C 1.996 178.484 176.600 -0.188 0.000 0.989 460 E CA 1.487 57.831 56.400 -0.093 0.000 0.800 460 E CB -0.244 29.360 29.700 -0.161 0.000 0.746 460 E HN 0.402 nan 8.360 nan 0.000 0.452 461 V N -0.369 119.299 119.914 -0.409 0.000 2.379 461 V HA -0.139 3.981 4.120 -0.000 0.000 0.245 461 V C 1.417 177.195 176.094 -0.527 0.000 1.044 461 V CA 1.500 63.431 62.300 -0.614 0.000 1.036 461 V CB -0.465 30.674 31.823 -1.140 0.000 0.664 461 V HN 0.412 nan 8.190 nan 0.000 0.453 462 W N 0.098 121.307 121.300 -0.152 0.000 3.223 462 W HA 0.329 4.988 4.660 -0.000 0.000 0.389 462 W C 1.854 178.223 176.519 -0.250 0.000 1.118 462 W CA -0.865 56.296 57.345 -0.306 0.000 1.902 462 W CB -0.407 28.649 29.460 -0.674 0.000 1.094 462 W HN 0.294 nan 8.180 nan 0.000 0.666 463 K N 1.281 121.720 120.400 0.065 0.000 2.059 463 K HA -0.218 4.102 4.320 -0.000 0.000 0.212 463 K C 1.152 177.576 176.600 -0.293 0.000 1.050 463 K CA 1.716 57.899 56.287 -0.174 0.000 0.927 463 K CB 0.238 32.673 32.500 -0.110 0.000 0.714 463 K HN -0.123 nan 8.250 nan 0.000 0.447 464 E N 0.474 120.577 120.200 -0.161 0.000 2.437 464 E HA 0.043 4.393 4.350 -0.000 0.000 0.189 464 E C -0.231 176.307 176.600 -0.104 0.000 1.054 464 E CA 0.068 56.381 56.400 -0.145 0.000 0.874 464 E CB 0.318 29.950 29.700 -0.114 0.000 1.011 464 E HN 0.248 nan 8.360 nan 0.000 0.474 465 I N 1.788 122.321 120.570 -0.062 0.000 2.337 465 I HA 0.210 4.380 4.170 -0.000 0.000 0.291 465 I C 0.396 176.513 176.117 0.001 0.000 1.046 465 I CA -0.085 61.190 61.300 -0.041 0.000 1.324 465 I CB 0.135 38.169 38.000 0.055 0.000 1.409 465 I HN -0.268 nan 8.210 nan 0.000 0.494 466 K N 5.543 125.814 120.400 -0.214 0.000 2.512 466 K HA 0.607 4.927 4.320 -0.000 0.000 0.263 466 K C -1.503 174.850 176.600 -0.412 0.000 0.966 466 K CA -0.603 55.605 56.287 -0.132 0.000 0.851 466 K CB 2.623 35.099 32.500 -0.041 0.000 1.395 466 K HN 0.143 nan 8.250 nan 0.000 0.440 467 F N 1.717 121.764 119.950 0.161 0.000 2.532 467 F HA 0.291 4.818 4.527 -0.000 0.000 0.365 467 F C -0.515 175.348 175.800 0.104 0.000 1.112 467 F CA -0.537 57.573 58.000 0.184 0.000 1.082 467 F CB 1.463 40.598 39.000 0.225 0.000 1.319 467 F HN 0.278 nan 8.300 nan 0.000 0.457 468 E N 3.930 124.118 120.200 -0.020 0.000 2.255 468 E HA 0.569 4.919 4.350 -0.000 0.000 0.256 468 E C -1.299 175.084 176.600 -0.361 0.000 0.887 468 E CA -0.504 55.848 56.400 -0.080 0.000 0.782 468 E CB 2.063 31.696 29.700 -0.112 0.000 1.214 468 E HN 0.305 nan 8.360 nan 0.000 0.417 469 F N 0.259 120.255 119.950 0.077 0.000 2.664 469 F HA 0.203 4.730 4.527 -0.000 0.000 0.317 469 F C 0.036 175.865 175.800 0.047 0.000 1.108 469 F CA -1.177 56.860 58.000 0.061 0.000 0.957 469 F CB 1.391 40.433 39.000 0.070 0.000 1.365 469 F HN 0.268 nan 8.300 nan 0.000 0.475 470 D N 0.718 121.272 120.400 0.256 0.000 2.425 470 D HA 0.150 4.790 4.640 -0.000 0.000 0.247 470 D C -0.496 175.886 176.300 0.136 0.000 1.147 470 D CA 0.429 54.519 54.000 0.149 0.000 0.879 470 D CB 0.807 41.678 40.800 0.117 0.000 1.179 470 D HN 0.403 nan 8.370 nan 0.000 0.456 471 T N 5.718 120.334 114.554 0.104 0.000 2.814 471 T HA 0.109 4.459 4.350 -0.000 0.000 0.297 471 T C 1.428 176.173 174.700 0.075 0.000 0.956 471 T CA -0.690 61.464 62.100 0.090 0.000 1.123 471 T CB 0.742 69.661 68.868 0.084 0.000 0.902 471 T HN 0.306 nan 8.240 nan 0.000 0.528 472 I N 1.754 122.363 120.570 0.065 0.000 2.339 472 I HA 0.022 4.192 4.170 -0.000 0.000 0.245 472 I C 1.379 177.539 176.117 0.072 0.000 1.096 472 I CA 0.867 62.201 61.300 0.057 0.000 1.408 472 I CB -0.626 37.395 38.000 0.035 0.000 1.092 472 I HN 0.585 nan 8.210 nan 0.000 0.423 473 D N 2.959 123.408 120.400 0.081 0.000 2.551 473 D HA 0.074 4.713 4.640 -0.000 0.000 0.223 473 D C 0.013 176.400 176.300 0.144 0.000 1.144 473 D CA 0.170 54.239 54.000 0.115 0.000 1.025 473 D CB -0.126 40.738 40.800 0.106 0.000 1.085 473 D HN 0.079 nan 8.370 nan 0.000 0.506 474 K N 1.973 122.447 120.400 0.124 0.000 2.098 474 K HA 0.363 4.683 4.320 -0.000 0.000 0.258 474 K C 0.564 177.239 176.600 0.126 0.000 0.973 474 K CA -0.944 55.409 56.287 0.111 0.000 0.898 474 K CB 1.710 34.257 32.500 0.079 0.000 1.057 474 K HN 0.269 nan 8.250 nan 0.000 0.447 475 L N 0.000 121.286 121.223 0.105 0.000 2.949 475 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 475 L CA 0.000 54.898 54.840 0.097 0.000 0.813 475 L CB 0.000 42.088 42.059 0.049 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502