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 2v4d_1_C DATA FIRST_RESID 13 DATA SEQUENCE PEVGIVTLEA QTVTLNTELP GRTNAFRIAE VRPQVNGIIL KRLFKEGSDV DATA SEQUENCE KAGQQLYQID PATYEADYQS AQANLASTQE QAQRYKLLVA DQAVSKQQYA DATA SEQUENCE DANAAYLQSK AAVEQARINL RYTKVLSPIS GRIGRSAVTE GALVTNGQAN DATA SEQUENCE AMATVQQLDP IYVDVTQPST ALLRLRRELA SGQLERAGDN AAKVSLKLED DATA SEQUENCE GSQYPLEGRL EFSEVSVDEG TGSVTIRAVF PNPNNELLPG MFVHAQLQEG DATA SEQUENCE VKQKAILAPQ QGVTRDLKGQ ATALVVNAQN KVELRVIKAD RVIGDKWLVT DATA SEQUENCE EGLNAGDKII TEGLQFVQPG VEVKTVP 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 13 P HA 0.000 nan 4.420 nan 0.000 0.216 13 P C 0.000 177.300 177.300 0.000 0.000 1.155 13 P CA 0.000 63.100 63.100 0.000 0.000 0.800 13 P CB 0.000 31.700 31.700 0.000 0.000 0.726 14 E N 0.006 120.206 120.200 0.000 0.000 2.367 14 E HA 0.886 5.236 4.350 -0.000 0.000 0.273 14 E C -1.050 175.550 176.600 0.000 0.000 0.903 14 E CA -0.182 56.218 56.400 0.000 0.000 0.764 14 E CB 2.254 31.954 29.700 0.000 0.000 1.252 14 E HN 1.006 nan 8.360 nan 0.000 0.446 15 V N -0.913 119.001 119.914 0.000 0.000 3.167 15 V HA 0.942 5.062 4.120 -0.000 0.000 0.310 15 V C 0.547 176.641 176.094 0.000 0.000 1.207 15 V CA -0.426 61.874 62.300 0.000 0.000 1.059 15 V CB 2.435 34.258 31.823 0.000 0.000 1.079 15 V HN 1.214 nan 8.190 nan 0.000 0.446 16 G N 0.439 109.239 108.800 0.000 0.000 3.288 16 G HA2 0.734 4.694 3.960 -0.000 0.000 0.337 16 G HA3 0.734 4.694 3.960 -0.000 0.000 0.337 16 G C -0.312 174.588 174.900 0.000 0.000 1.142 16 G CA 0.543 45.643 45.100 0.000 0.000 1.304 16 G HN 1.900 nan 8.290 nan 0.000 0.475 17 I N 0.163 120.733 120.570 0.000 0.000 2.764 17 I HA 0.847 5.017 4.170 -0.000 0.000 0.294 17 I C 0.380 176.498 176.117 0.000 0.000 1.045 17 I CA -0.924 60.376 61.300 0.000 0.000 1.340 17 I CB 0.855 38.855 38.000 0.000 0.000 1.436 17 I HN 0.872 nan 8.210 nan 0.000 0.567 18 V N 3.132 123.046 119.914 0.000 0.000 2.531 18 V HA 0.839 4.959 4.120 -0.000 0.000 0.301 18 V C 0.592 176.686 176.094 0.000 0.000 1.034 18 V CA -0.373 61.927 62.300 0.000 0.000 0.865 18 V CB 1.143 32.966 31.823 0.000 0.000 0.995 18 V HN 1.767 nan 8.190 nan 0.000 0.424 19 T N 3.260 117.814 114.554 0.000 0.000 2.751 19 T HA 0.715 5.065 4.350 -0.000 0.000 0.290 19 T C 0.105 174.805 174.700 0.001 0.000 0.919 19 T CA 0.566 62.667 62.100 0.000 0.000 1.136 19 T CB -0.384 68.485 68.868 0.000 0.000 0.875 19 T HN 2.315 nan 8.240 nan 0.000 0.532 20 L N 1.867 123.091 121.223 0.001 0.000 2.360 20 L HA 0.851 5.191 4.340 -0.000 0.000 0.276 20 L C 0.417 177.287 176.870 0.001 0.000 1.121 20 L CA -0.331 54.510 54.840 0.001 0.000 0.845 20 L CB -0.767 41.293 42.059 0.001 0.000 1.143 20 L HN 1.247 nan 8.230 nan 0.000 0.452 21 E N 2.655 122.856 120.200 0.001 0.000 2.314 21 E HA 0.801 5.151 4.350 -0.000 0.000 0.272 21 E C 0.005 176.606 176.600 0.001 0.000 0.884 21 E CA -0.508 55.893 56.400 0.001 0.000 0.753 21 E CB 1.521 31.221 29.700 0.001 0.000 1.213 21 E HN 2.521 nan 8.360 nan 0.000 0.432 22 A N 0.901 123.722 122.820 0.001 0.000 2.522 22 A HA 0.582 4.902 4.320 -0.000 0.000 0.256 22 A C 0.581 178.166 177.584 0.002 0.000 1.086 22 A CA 0.892 52.930 52.037 0.001 0.000 0.763 22 A CB -0.609 18.392 19.000 0.001 0.000 1.024 22 A HN 1.534 nan 8.150 nan 0.000 0.502 23 Q N 0.665 120.466 119.800 0.002 0.000 2.416 23 Q HA 0.756 5.096 4.340 -0.000 0.000 0.279 23 Q C -0.061 175.940 176.000 0.003 0.000 1.101 23 Q CA -0.201 55.603 55.803 0.002 0.000 0.830 23 Q CB 1.147 29.886 28.738 0.002 0.000 1.402 23 Q HN 1.890 nan 8.270 nan 0.000 0.445 24 T N 0.234 114.790 114.554 0.003 0.000 2.832 24 T HA 0.706 5.056 4.350 -0.000 0.000 0.313 24 T C -0.005 174.697 174.700 0.004 0.000 1.035 24 T CA 0.244 62.346 62.100 0.004 0.000 0.950 24 T CB -0.501 68.369 68.868 0.004 0.000 0.984 24 T HN 1.807 nan 8.240 nan 0.000 0.486 25 V N 1.521 121.438 119.914 0.005 0.000 2.919 25 V HA 1.067 5.187 4.120 -0.000 0.000 0.316 25 V C 0.441 176.540 176.094 0.008 0.000 1.077 25 V CA -0.646 61.657 62.300 0.006 0.000 0.977 25 V CB 1.513 33.340 31.823 0.006 0.000 1.039 25 V HN 1.140 nan 8.190 nan 0.000 0.441 26 T N 1.518 116.078 114.554 0.009 0.000 2.824 26 T HA 0.856 5.206 4.350 -0.000 0.000 0.280 26 T C -0.323 174.385 174.700 0.014 0.000 0.995 26 T CA 0.124 62.231 62.100 0.012 0.000 1.009 26 T CB 0.785 69.661 68.868 0.013 0.000 0.955 26 T HN 2.337 nan 8.240 nan 0.000 0.452 27 L N 1.520 122.753 121.223 0.017 0.000 2.270 27 L HA 0.844 5.184 4.340 -0.000 0.000 0.286 27 L C 0.272 177.158 176.870 0.027 0.000 1.059 27 L CA -0.444 54.408 54.840 0.020 0.000 0.839 27 L CB -0.849 41.221 42.059 0.018 0.000 1.221 27 L HN 1.287 nan 8.230 nan 0.000 0.431 28 N N 1.237 119.954 118.700 0.028 0.000 2.249 28 N HA 0.807 5.547 4.740 -0.000 0.000 0.296 28 N C -0.156 175.377 175.510 0.040 0.000 1.051 28 N CA 0.091 53.163 53.050 0.037 0.000 0.815 28 N CB 1.700 40.207 38.487 0.033 0.000 1.487 28 N HN 0.692 nan 8.380 nan 0.000 0.475 29 T N 0.771 115.357 114.554 0.053 0.000 2.863 29 T HA 0.455 4.805 4.350 -0.000 0.000 0.285 29 T C -0.853 173.893 174.700 0.076 0.000 1.009 29 T CA -0.386 61.749 62.100 0.060 0.000 0.989 29 T CB 1.060 69.967 68.868 0.066 0.000 1.004 29 T HN 0.581 nan 8.240 nan 0.000 0.455 30 E N 2.353 122.601 120.200 0.080 0.000 2.113 30 E HA 0.377 4.727 4.350 -0.000 0.000 0.273 30 E C -1.036 175.660 176.600 0.160 0.000 0.924 30 E CA -0.626 55.846 56.400 0.119 0.000 0.764 30 E CB 1.165 30.915 29.700 0.083 0.000 1.104 30 E HN 0.343 nan 8.360 nan 0.000 0.406 31 L N 5.944 127.262 121.223 0.160 0.000 2.277 31 L HA 0.351 4.691 4.340 -0.000 0.000 0.284 31 L C -2.127 174.795 176.870 0.088 0.000 1.028 31 L CA -1.948 52.963 54.840 0.119 0.000 0.835 31 L CB 0.612 42.720 42.059 0.082 0.000 1.215 31 L HN 0.301 nan 8.230 nan 0.000 0.425 32 P HA 0.403 nan 4.420 nan 0.000 0.275 32 P C -0.145 177.087 177.300 -0.113 0.000 1.228 32 P CA 0.023 62.975 63.100 -0.246 0.000 0.786 32 P CB 1.858 33.430 31.700 -0.213 0.000 0.927 33 G N 1.568 110.298 108.800 -0.118 0.000 2.506 33 G HA2 0.483 4.443 3.960 -0.000 0.000 0.292 33 G HA3 0.483 4.443 3.960 -0.000 0.000 0.292 33 G C -1.601 173.319 174.900 0.034 0.000 1.425 33 G CA -0.894 44.202 45.100 -0.006 0.000 0.788 33 G HN 0.438 nan 8.290 nan 0.000 0.490 34 R N -0.194 120.326 120.500 0.034 0.000 2.711 34 R HA 0.661 5.001 4.340 -0.000 0.000 0.284 34 R C 0.020 176.307 176.300 -0.021 0.000 0.968 34 R CA -0.714 55.374 56.100 -0.020 0.000 0.924 34 R CB 1.823 32.087 30.300 -0.061 0.000 1.162 34 R HN 0.710 nan 8.270 nan 0.000 0.465 35 T N -0.064 114.458 114.554 -0.053 0.000 2.899 35 T HA 0.360 4.710 4.350 -0.000 0.000 0.295 35 T C 0.017 174.707 174.700 -0.018 0.000 1.033 35 T CA -0.758 61.333 62.100 -0.015 0.000 1.084 35 T CB 0.626 69.466 68.868 -0.045 0.000 0.979 35 T HN 0.435 nan 8.240 nan 0.000 0.532 36 N N -0.233 118.485 118.700 0.030 0.000 2.405 36 N HA 0.492 5.232 4.740 -0.000 0.000 0.274 36 N C -0.804 174.708 175.510 0.004 0.000 1.170 36 N CA -0.688 52.355 53.050 -0.012 0.000 0.848 36 N CB 2.138 40.596 38.487 -0.049 0.000 1.629 36 N HN 0.988 nan 8.380 nan 0.000 0.481 37 A N 0.787 123.585 122.820 -0.036 0.000 2.531 37 A HA 0.055 4.375 4.320 -0.000 0.000 0.236 37 A C 1.003 178.546 177.584 -0.067 0.000 1.062 37 A CA 0.042 52.077 52.037 -0.004 0.000 0.760 37 A CB -0.248 18.738 19.000 -0.023 0.000 0.995 37 A HN 0.746 nan 8.150 nan 0.000 0.501 38 F N 1.702 121.614 119.950 -0.064 0.000 2.113 38 F HA 0.024 4.551 4.527 0.000 0.000 0.297 38 F C 1.268 176.944 175.800 -0.207 0.000 1.103 38 F CA 2.034 59.992 58.000 -0.071 0.000 1.248 38 F CB 0.111 39.199 39.000 0.147 0.000 0.999 38 F HN 0.621 nan 8.300 nan 0.000 0.475 39 R N 0.329 120.900 120.500 0.118 0.000 2.626 39 R HA 0.524 4.864 4.340 -0.000 0.000 0.274 39 R C -1.875 174.427 176.300 0.004 0.000 1.031 39 R CA -0.606 55.506 56.100 0.020 0.000 0.898 39 R CB 1.640 32.050 30.300 0.183 0.000 1.222 39 R HN 0.085 nan 8.270 nan 0.000 0.455 40 I N 2.333 122.879 120.570 -0.041 0.000 2.608 40 I HA 0.685 4.855 4.170 -0.000 0.000 0.295 40 I C -0.633 175.466 176.117 -0.029 0.000 1.049 40 I CA -0.896 60.383 61.300 -0.034 0.000 1.063 40 I CB 2.217 40.186 38.000 -0.052 0.000 1.248 40 I HN 0.736 nan 8.210 nan 0.000 0.424 41 A N 4.575 127.381 122.820 -0.024 0.000 2.539 41 A HA 0.754 5.074 4.320 -0.000 0.000 0.296 41 A C -1.220 176.351 177.584 -0.022 0.000 1.073 41 A CA -0.592 51.432 52.037 -0.022 0.000 0.700 41 A CB 1.837 20.826 19.000 -0.018 0.000 1.296 41 A HN 0.721 nan 8.150 nan 0.000 0.405 42 E N 0.062 120.252 120.200 -0.018 0.000 2.207 42 E HA 0.556 4.906 4.350 -0.000 0.000 0.270 42 E C -1.197 175.400 176.600 -0.006 0.000 0.927 42 E CA -0.812 55.580 56.400 -0.012 0.000 0.799 42 E CB 2.255 31.947 29.700 -0.013 0.000 1.172 42 E HN 0.411 nan 8.360 nan 0.000 0.404 43 V N 3.067 122.985 119.914 0.007 0.000 2.370 43 V HA 0.517 4.637 4.120 -0.000 0.000 0.279 43 V C -0.069 176.031 176.094 0.010 0.000 1.029 43 V CA -0.610 61.707 62.300 0.028 0.000 0.870 43 V CB 0.916 32.788 31.823 0.082 0.000 0.984 43 V HN 0.610 nan 8.190 nan 0.000 0.451 44 R N 4.615 125.111 120.500 -0.006 0.000 2.740 44 R HA 0.599 4.939 4.340 -0.000 0.000 0.273 44 R C -2.875 173.392 176.300 -0.056 0.000 0.998 44 R CA -1.608 54.466 56.100 -0.042 0.000 0.900 44 R CB 2.883 33.157 30.300 -0.043 0.000 1.223 44 R HN 0.505 nan 8.270 nan 0.000 0.466 45 P HA 0.171 nan 4.420 nan 0.000 0.281 45 P C -0.966 176.249 177.300 -0.141 0.000 1.249 45 P CA -0.347 62.696 63.100 -0.095 0.000 0.810 45 P CB 1.212 32.853 31.700 -0.099 0.000 1.008 46 Q N -0.069 119.605 119.800 -0.210 0.000 2.093 46 Q HA 0.284 4.624 4.340 -0.000 0.000 0.217 46 Q C -0.013 175.736 176.000 -0.418 0.000 0.785 46 Q CA -0.216 55.336 55.803 -0.419 0.000 1.038 46 Q CB 1.094 29.331 28.738 -0.835 0.000 1.190 46 Q HN 0.399 nan 8.270 nan 0.000 0.468 47 V N -2.998 116.786 119.914 -0.217 0.000 3.147 47 V HA 0.571 4.691 4.120 -0.000 0.000 0.306 47 V C -1.144 174.948 176.094 -0.003 0.000 1.209 47 V CA -1.303 60.917 62.300 -0.133 0.000 1.023 47 V CB 2.052 33.727 31.823 -0.247 0.000 1.059 47 V HN -0.014 nan 8.190 nan 0.000 0.435 48 N N 1.089 119.855 118.700 0.109 0.000 2.524 48 N HA 0.858 5.598 4.740 -0.000 0.000 0.283 48 N C 0.234 175.850 175.510 0.177 0.000 1.142 48 N CA 0.785 53.898 53.050 0.105 0.000 0.984 48 N CB 1.737 40.271 38.487 0.079 0.000 1.155 48 N HN 1.470 nan 8.380 nan 0.000 0.467 49 G N -0.014 108.842 108.800 0.093 0.000 2.323 49 G HA2 0.223 4.183 3.960 -0.000 0.000 0.291 49 G HA3 0.223 4.183 3.960 -0.000 0.000 0.291 49 G C -1.811 173.115 174.900 0.043 0.000 1.278 49 G CA -0.614 44.540 45.100 0.090 0.000 0.860 49 G HN 0.312 nan 8.290 nan 0.000 0.504 50 I N 1.133 121.729 120.570 0.043 0.000 2.441 50 I HA 0.398 4.568 4.170 -0.000 0.000 0.295 50 I C 0.197 176.339 176.117 0.041 0.000 0.994 50 I CA -1.047 60.270 61.300 0.028 0.000 1.144 50 I CB 1.552 39.563 38.000 0.019 0.000 1.314 50 I HN 0.305 nan 8.210 nan 0.000 0.445 51 I N 6.666 127.255 120.570 0.032 0.000 2.505 51 I HA 0.027 4.197 4.170 -0.000 0.000 0.287 51 I C 1.288 177.449 176.117 0.072 0.000 1.104 51 I CA 0.363 61.699 61.300 0.059 0.000 1.387 51 I CB 0.582 38.618 38.000 0.059 0.000 1.404 51 I HN 0.524 nan 8.210 nan 0.000 0.528 52 L N 6.088 127.362 121.223 0.086 0.000 2.062 52 L HA 0.041 4.381 4.340 -0.000 0.000 0.202 52 L C 0.936 177.848 176.870 0.071 0.000 1.079 52 L CA 1.067 55.948 54.840 0.068 0.000 0.755 52 L CB 0.023 42.121 42.059 0.064 0.000 0.913 52 L HN 0.537 nan 8.230 nan 0.000 0.445 53 K N -0.360 120.095 120.400 0.092 0.000 2.385 53 K HA 0.365 4.685 4.320 -0.000 0.000 0.248 53 K C -0.574 176.092 176.600 0.109 0.000 0.955 53 K CA -0.680 55.650 56.287 0.071 0.000 0.816 53 K CB 2.464 34.989 32.500 0.041 0.000 1.250 53 K HN -0.115 nan 8.250 nan 0.000 0.434 54 R N 3.157 123.667 120.500 0.016 0.000 2.664 54 R HA 0.144 4.484 4.340 -0.000 0.000 0.281 54 R C -0.663 175.488 176.300 -0.249 0.000 1.383 54 R CA -0.519 55.502 56.100 -0.131 0.000 1.563 54 R CB -0.092 30.104 30.300 -0.173 0.000 1.131 54 R HN 0.412 nan 8.270 nan 0.000 0.599 55 L N 3.806 124.965 121.223 -0.107 0.000 2.697 55 L HA 0.282 4.622 4.340 -0.000 0.000 0.239 55 L C -0.432 176.462 176.870 0.039 0.000 1.430 55 L CA 0.108 54.919 54.840 -0.049 0.000 1.193 55 L CB -1.533 40.529 42.059 0.004 0.000 1.516 55 L HN 0.323 nan 8.230 nan 0.000 0.439 56 F N -2.237 117.619 119.950 -0.155 0.000 2.688 56 F HA 0.558 5.085 4.527 0.000 0.000 0.308 56 F C -0.500 175.242 175.800 -0.097 0.000 1.117 56 F CA -1.569 56.354 58.000 -0.128 0.000 0.976 56 F CB 1.289 40.191 39.000 -0.164 0.000 1.291 56 F HN -0.068 nan 8.300 nan 0.000 0.439 57 K N 3.010 123.457 120.400 0.078 0.000 2.312 57 K HA 0.195 4.514 4.320 -0.000 0.000 0.287 57 K C -0.377 176.288 176.600 0.108 0.000 1.062 57 K CA -0.259 56.022 56.287 -0.010 0.000 0.934 57 K CB 0.644 33.156 32.500 0.019 0.000 1.027 57 K HN 0.828 nan 8.250 nan 0.000 0.478 58 E N 2.291 122.482 120.200 -0.015 0.000 2.558 58 E HA -0.048 4.302 4.350 -0.000 0.000 0.255 58 E C 0.720 177.383 176.600 0.105 0.000 0.968 58 E CA 0.935 57.403 56.400 0.114 0.000 0.939 58 E CB 0.296 30.012 29.700 0.027 0.000 0.921 58 E HN 0.982 nan 8.360 nan 0.000 0.477 59 G N 2.680 111.559 108.800 0.132 0.000 2.175 59 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.244 59 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.244 59 G C 0.448 175.386 174.900 0.064 0.000 0.982 59 G CA 0.352 45.497 45.100 0.075 0.000 0.641 59 G HN 0.655 nan 8.290 nan 0.000 0.527 60 S N -0.569 115.186 115.700 0.090 0.000 2.607 60 S HA 0.673 5.143 4.470 -0.000 0.000 0.272 60 S C -0.465 174.156 174.600 0.034 0.000 1.166 60 S CA -0.346 57.891 58.200 0.062 0.000 1.021 60 S CB 1.691 64.939 63.200 0.080 0.000 1.113 60 S HN 0.118 nan 8.310 nan 0.000 0.531 61 D N 0.939 121.349 120.400 0.018 0.000 2.308 61 D HA 0.522 5.162 4.640 -0.000 0.000 0.242 61 D C -0.478 175.813 176.300 -0.015 0.000 1.059 61 D CA -0.286 53.712 54.000 -0.004 0.000 0.830 61 D CB 1.849 42.647 40.800 -0.004 0.000 1.161 61 D HN 0.569 nan 8.370 nan 0.000 0.494 62 V N -0.492 119.396 119.914 -0.043 0.000 2.815 62 V HA 0.603 4.723 4.120 -0.000 0.000 0.314 62 V C -0.199 175.866 176.094 -0.049 0.000 1.064 62 V CA -0.928 61.338 62.300 -0.057 0.000 0.952 62 V CB 2.248 33.998 31.823 -0.120 0.000 1.020 62 V HN 0.226 nan 8.190 nan 0.000 0.439 63 K N 2.267 122.643 120.400 -0.040 0.000 2.138 63 K HA 0.754 5.074 4.320 -0.000 0.000 0.263 63 K C 0.119 176.699 176.600 -0.035 0.000 0.965 63 K CA -0.272 55.995 56.287 -0.032 0.000 0.868 63 K CB 1.902 34.388 32.500 -0.023 0.000 1.083 63 K HN 1.099 nan 8.250 nan 0.000 0.443 64 A N 1.366 124.169 122.820 -0.028 0.000 2.546 64 A HA 0.354 4.674 4.320 -0.000 0.000 0.243 64 A C 1.196 178.766 177.584 -0.022 0.000 1.063 64 A CA 1.109 53.131 52.037 -0.025 0.000 0.757 64 A CB -0.711 18.280 19.000 -0.015 0.000 0.991 64 A HN 0.972 nan 8.150 nan 0.000 0.503 65 G N 0.743 109.530 108.800 -0.022 0.000 2.194 65 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.236 65 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.236 65 G C 0.357 175.246 174.900 -0.018 0.000 0.987 65 G CA 0.373 45.462 45.100 -0.019 0.000 0.635 65 G HN 1.075 nan 8.290 nan 0.000 0.520 66 Q N 0.821 120.606 119.800 -0.024 0.000 2.304 66 Q HA 0.414 4.754 4.340 -0.000 0.000 0.260 66 Q C 0.597 176.586 176.000 -0.018 0.000 0.965 66 Q CA -0.280 55.509 55.803 -0.023 0.000 0.898 66 Q CB 0.464 29.182 28.738 -0.033 0.000 1.196 66 Q HN 0.531 nan 8.270 nan 0.000 0.402 67 Q N 3.901 123.701 119.800 -0.001 0.000 2.274 67 Q HA 0.007 4.347 4.340 -0.000 0.000 0.280 67 Q C -0.203 175.806 176.000 0.015 0.000 1.047 67 Q CA 0.222 56.037 55.803 0.020 0.000 0.907 67 Q CB 0.583 29.339 28.738 0.030 0.000 1.171 67 Q HN 0.829 nan 8.270 nan 0.000 0.381 68 L N 3.505 124.740 121.223 0.021 0.000 2.500 68 L HA 0.236 4.576 4.340 -0.000 0.000 0.219 68 L C -0.200 176.594 176.870 -0.127 0.000 1.057 68 L CA 0.084 54.890 54.840 -0.058 0.000 0.854 68 L CB 0.282 42.217 42.059 -0.206 0.000 1.078 68 L HN 0.664 nan 8.230 nan 0.000 0.480 69 Y N -0.909 119.478 120.300 0.145 0.000 2.638 69 Y HA 0.526 5.076 4.550 0.000 0.000 0.339 69 Y C -0.517 175.431 175.900 0.081 0.000 1.084 69 Y CA -1.053 57.123 58.100 0.127 0.000 1.068 69 Y CB 1.607 40.138 38.460 0.119 0.000 1.294 69 Y HN -0.215 nan 8.280 nan 0.000 0.480 70 Q N 1.637 121.599 119.800 0.269 0.000 2.350 70 Q HA 0.497 4.837 4.340 -0.000 0.000 0.255 70 Q C -1.983 174.103 176.000 0.143 0.000 0.951 70 Q CA -0.090 55.809 55.803 0.160 0.000 0.751 70 Q CB 0.977 29.782 28.738 0.112 0.000 1.296 70 Q HN 0.636 nan 8.270 nan 0.000 0.453 71 I N 2.611 123.257 120.570 0.127 0.000 2.474 71 I HA 0.146 4.316 4.170 -0.000 0.000 0.287 71 I C 0.270 176.465 176.117 0.131 0.000 1.048 71 I CA -0.604 60.767 61.300 0.119 0.000 1.383 71 I CB 0.905 38.978 38.000 0.122 0.000 1.412 71 I HN 0.685 nan 8.210 nan 0.000 0.531 72 D N 9.511 129.975 120.400 0.108 0.000 2.455 72 D HA -0.037 4.603 4.640 -0.000 0.000 0.265 72 D C -1.398 174.981 176.300 0.132 0.000 1.284 72 D CA -1.196 52.858 54.000 0.090 0.000 0.944 72 D CB 0.858 41.688 40.800 0.051 0.000 1.121 72 D HN 0.302 nan 8.370 nan 0.000 0.525 73 P HA 0.051 nan 4.420 nan 0.000 0.255 73 P C 1.079 178.454 177.300 0.126 0.000 1.248 73 P CA 0.111 63.331 63.100 0.199 0.000 0.807 73 P CB 0.328 32.117 31.700 0.148 0.000 1.150 74 A N 1.416 124.271 122.820 0.059 0.000 1.909 74 A HA -0.253 4.067 4.320 -0.000 0.000 0.221 74 A C 2.226 179.812 177.584 0.004 0.000 1.223 74 A CA 3.209 55.261 52.037 0.026 0.000 0.658 74 A CB -1.937 17.065 19.000 0.003 0.000 0.831 74 A HN 0.312 nan 8.150 nan 0.000 0.462 75 T N -2.201 112.308 114.554 -0.075 0.000 2.937 75 T HA -0.013 4.337 4.350 -0.000 0.000 0.260 75 T C 1.775 176.430 174.700 -0.074 0.000 1.051 75 T CA 1.319 63.346 62.100 -0.121 0.000 1.141 75 T CB -0.407 68.318 68.868 -0.239 0.000 0.879 75 T HN 0.458 nan 8.240 nan 0.000 0.459 76 Y N 1.942 122.270 120.300 0.046 0.000 2.145 76 Y HA -0.070 4.480 4.550 -0.000 0.000 0.286 76 Y C 2.709 178.661 175.900 0.087 0.000 1.145 76 Y CA 1.050 59.184 58.100 0.057 0.000 1.148 76 Y CB -0.705 37.779 38.460 0.039 0.000 0.981 76 Y HN 0.194 nan 8.280 nan 0.000 0.507 77 E N 0.457 120.800 120.200 0.238 0.000 2.160 77 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 77 E C 2.147 178.858 176.600 0.186 0.000 0.991 77 E CA 1.387 57.907 56.400 0.200 0.000 0.810 77 E CB -0.402 29.381 29.700 0.139 0.000 0.742 77 E HN 0.334 nan 8.360 nan 0.000 0.466 78 A N 0.789 123.681 122.820 0.120 0.000 1.854 78 A HA -0.149 4.171 4.320 -0.000 0.000 0.214 78 A C 1.962 179.596 177.584 0.083 0.000 1.192 78 A CA 1.658 53.740 52.037 0.075 0.000 0.611 78 A CB -0.693 18.326 19.000 0.030 0.000 0.832 78 A HN 0.285 nan 8.150 nan 0.000 0.442 79 D N -1.468 118.994 120.400 0.102 0.000 2.149 79 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 79 D C 1.659 178.046 176.300 0.145 0.000 0.990 79 D CA 1.576 55.639 54.000 0.105 0.000 0.839 79 D CB -0.442 40.431 40.800 0.121 0.000 0.948 79 D HN 0.575 nan 8.370 nan 0.000 0.460 80 Y N 1.895 122.232 120.300 0.063 0.000 2.114 80 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 80 Y C 2.248 178.166 175.900 0.030 0.000 1.143 80 Y CA 1.537 59.666 58.100 0.048 0.000 1.135 80 Y CB -0.281 38.212 38.460 0.054 0.000 0.980 80 Y HN -0.147 nan 8.280 nan 0.000 0.499 81 Q N -0.280 119.479 119.800 -0.067 0.000 2.124 81 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 81 Q C 2.623 178.540 176.000 -0.138 0.000 0.977 81 Q CA 1.581 57.282 55.803 -0.170 0.000 0.850 81 Q CB -0.947 27.771 28.738 -0.034 0.000 0.901 81 Q HN 0.502 nan 8.270 nan 0.000 0.429 82 S N 0.440 116.104 115.700 -0.060 0.000 2.348 82 S HA -0.160 4.310 4.470 -0.000 0.000 0.221 82 S C 1.987 176.550 174.600 -0.063 0.000 1.033 82 S CA 1.423 59.597 58.200 -0.043 0.000 1.010 82 S CB -0.197 62.998 63.200 -0.008 0.000 0.891 82 S HN 0.422 nan 8.310 nan 0.000 0.442 83 A N 1.127 123.911 122.820 -0.061 0.000 1.859 83 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 83 A C 2.158 179.676 177.584 -0.110 0.000 1.198 83 A CA 2.084 54.085 52.037 -0.060 0.000 0.629 83 A CB -1.209 17.782 19.000 -0.015 0.000 0.830 83 A HN 0.746 nan 8.150 nan 0.000 0.446 84 Q N -0.804 118.863 119.800 -0.221 0.000 2.152 84 Q HA -0.182 4.158 4.340 -0.000 0.000 0.206 84 Q C 2.413 178.340 176.000 -0.121 0.000 0.985 84 Q CA 1.402 57.076 55.803 -0.214 0.000 0.863 84 Q CB -0.463 28.054 28.738 -0.368 0.000 0.904 84 Q HN 0.724 nan 8.270 nan 0.000 0.422 85 A N 1.555 124.310 122.820 -0.107 0.000 1.865 85 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 85 A C 1.839 179.397 177.584 -0.043 0.000 1.191 85 A CA 1.898 53.896 52.037 -0.064 0.000 0.623 85 A CB -0.958 18.011 19.000 -0.053 0.000 0.826 85 A HN 0.465 nan 8.150 nan 0.000 0.444 86 N N -0.236 118.439 118.700 -0.041 0.000 2.036 86 N HA -0.200 4.540 4.740 -0.000 0.000 0.195 86 N C 1.613 177.115 175.510 -0.013 0.000 1.037 86 N CA 1.991 55.025 53.050 -0.026 0.000 0.855 86 N CB -0.413 38.058 38.487 -0.027 0.000 1.033 86 N HN 0.336 nan 8.380 nan 0.000 0.423 87 L N 0.688 121.899 121.223 -0.019 0.000 1.971 87 L HA -0.065 4.275 4.340 -0.000 0.000 0.215 87 L C 2.230 179.130 176.870 0.049 0.000 1.072 87 L CA 2.393 57.240 54.840 0.012 0.000 0.758 87 L CB -1.512 40.539 42.059 -0.013 0.000 0.889 87 L HN 0.290 nan 8.230 nan 0.000 0.433 88 A N -1.169 121.660 122.820 0.015 0.000 1.927 88 A HA -0.320 4.000 4.320 -0.000 0.000 0.220 88 A C 2.511 180.104 177.584 0.015 0.000 1.185 88 A CA 2.550 54.597 52.037 0.016 0.000 0.639 88 A CB -1.358 17.636 19.000 -0.009 0.000 0.820 88 A HN 0.685 nan 8.150 nan 0.000 0.451 89 S N -0.713 114.989 115.700 0.004 0.000 2.361 89 S HA -0.192 4.278 4.470 -0.000 0.000 0.214 89 S C 2.337 176.935 174.600 -0.004 0.000 1.034 89 S CA 2.959 61.155 58.200 -0.007 0.000 1.025 89 S CB -1.153 62.038 63.200 -0.015 0.000 0.996 89 S HN 0.901 nan 8.310 nan 0.000 0.422 90 T N 0.266 114.830 114.554 0.016 0.000 2.685 90 T HA -0.306 4.044 4.350 -0.000 0.000 0.268 90 T C 2.011 176.748 174.700 0.061 0.000 1.034 90 T CA 2.082 64.201 62.100 0.032 0.000 1.149 90 T CB -1.135 67.778 68.868 0.075 0.000 0.860 90 T HN 0.657 nan 8.240 nan 0.000 0.449 91 Q N 0.848 120.738 119.800 0.150 0.000 2.045 91 Q HA -0.252 4.088 4.340 -0.000 0.000 0.206 91 Q C 2.547 178.475 176.000 -0.121 0.000 0.991 91 Q CA 2.049 57.865 55.803 0.022 0.000 0.851 91 Q CB -0.273 28.545 28.738 0.133 0.000 0.911 91 Q HN 0.634 nan 8.270 nan 0.000 0.418 92 E N 0.375 120.542 120.200 -0.055 0.000 2.033 92 E HA -0.306 4.044 4.350 -0.000 0.000 0.199 92 E C 1.978 178.528 176.600 -0.082 0.000 1.011 92 E CA 2.028 58.392 56.400 -0.060 0.000 0.815 92 E CB -0.323 29.356 29.700 -0.035 0.000 0.755 92 E HN 0.449 nan 8.360 nan 0.000 0.451 93 Q N 0.659 120.396 119.800 -0.106 0.000 2.118 93 Q HA -0.228 4.112 4.340 -0.000 0.000 0.211 93 Q C 1.908 177.766 176.000 -0.235 0.000 0.998 93 Q CA 2.961 58.643 55.803 -0.201 0.000 0.872 93 Q CB -0.731 27.869 28.738 -0.231 0.000 0.925 93 Q HN 0.313 nan 8.270 nan 0.000 0.414 94 A N 0.013 122.735 122.820 -0.164 0.000 1.832 94 A HA -0.251 4.069 4.320 -0.000 0.000 0.214 94 A C 2.056 179.668 177.584 0.045 0.000 1.200 94 A CA 1.717 53.707 52.037 -0.078 0.000 0.610 94 A CB -0.903 17.984 19.000 -0.188 0.000 0.842 94 A HN 0.609 nan 8.150 nan 0.000 0.444 95 Q N -0.969 118.792 119.800 -0.066 0.000 2.197 95 Q HA -0.281 4.059 4.340 -0.000 0.000 0.211 95 Q C 2.319 178.340 176.000 0.036 0.000 0.993 95 Q CA 2.090 57.877 55.803 -0.027 0.000 0.883 95 Q CB -0.242 28.451 28.738 -0.074 0.000 0.916 95 Q HN 0.674 nan 8.270 nan 0.000 0.418 96 R N -0.527 120.006 120.500 0.055 0.000 2.055 96 R HA -0.151 4.189 4.340 -0.000 0.000 0.228 96 R C 1.877 178.310 176.300 0.221 0.000 1.143 96 R CA 1.200 57.364 56.100 0.107 0.000 0.945 96 R CB -0.201 30.161 30.300 0.103 0.000 0.841 96 R HN 0.221 nan 8.270 nan 0.000 0.429 97 Y N 1.448 121.789 120.300 0.070 0.000 2.298 97 Y HA -0.221 4.329 4.550 0.000 0.000 0.287 97 Y C 2.178 178.106 175.900 0.047 0.000 1.164 97 Y CA 1.229 59.403 58.100 0.123 0.000 1.229 97 Y CB -0.365 38.242 38.460 0.246 0.000 0.977 97 Y HN 0.134 nan 8.280 nan 0.000 0.538 98 K N -0.016 120.472 120.400 0.147 0.000 2.283 98 K HA -0.100 4.220 4.320 -0.000 0.000 0.202 98 K C 1.520 177.978 176.600 -0.237 0.000 1.048 98 K CA 0.837 56.938 56.287 -0.310 0.000 0.948 98 K CB -0.160 32.267 32.500 -0.122 0.000 0.742 98 K HN 0.325 nan 8.250 nan 0.000 0.458 99 L N 0.391 121.564 121.223 -0.084 0.000 2.554 99 L HA 0.038 4.378 4.340 -0.000 0.000 0.225 99 L C 1.814 178.640 176.870 -0.073 0.000 1.104 99 L CA 0.025 54.820 54.840 -0.075 0.000 0.866 99 L CB 0.021 42.060 42.059 -0.033 0.000 1.047 99 L HN 0.140 nan 8.230 nan 0.000 0.468 100 L N -0.267 120.915 121.223 -0.069 0.000 2.162 100 L HA -0.069 4.271 4.340 -0.000 0.000 0.205 100 L C 2.583 179.380 176.870 -0.120 0.000 1.086 100 L CA 0.719 55.505 54.840 -0.091 0.000 0.778 100 L CB -0.376 41.608 42.059 -0.126 0.000 0.928 100 L HN 0.191 nan 8.230 nan 0.000 0.446 101 V N -2.271 117.552 119.914 -0.152 0.000 2.427 101 V HA -0.111 4.009 4.120 -0.000 0.000 0.248 101 V C 2.678 178.699 176.094 -0.122 0.000 1.051 101 V CA 1.338 63.555 62.300 -0.138 0.000 1.048 101 V CB -1.386 30.333 31.823 -0.173 0.000 0.666 101 V HN 0.303 nan 8.190 nan 0.000 0.456 102 A N 0.223 122.959 122.820 -0.139 0.000 2.084 102 A HA -0.209 4.111 4.320 -0.000 0.000 0.221 102 A C 1.597 179.137 177.584 -0.073 0.000 1.161 102 A CA 2.090 54.063 52.037 -0.105 0.000 0.653 102 A CB -0.534 18.404 19.000 -0.103 0.000 0.802 102 A HN 0.646 nan 8.150 nan 0.000 0.457 103 D N -0.976 119.382 120.400 -0.071 0.000 2.623 103 D HA 0.168 4.808 4.640 -0.000 0.000 0.252 103 D C 0.057 176.325 176.300 -0.053 0.000 1.294 103 D CA 0.011 53.978 54.000 -0.054 0.000 0.824 103 D CB 0.399 41.172 40.800 -0.046 0.000 1.070 103 D HN 0.317 nan 8.370 nan 0.000 0.487 104 Q N -0.832 118.933 119.800 -0.059 0.000 2.264 104 Q HA -0.296 4.044 4.340 -0.000 0.000 0.207 104 Q C 1.395 177.357 176.000 -0.062 0.000 0.702 104 Q CA 1.149 56.919 55.803 -0.054 0.000 1.411 104 Q CB -2.111 26.604 28.738 -0.039 0.000 1.717 104 Q HN 0.452 nan 8.270 nan 0.000 0.683 105 A N 0.114 122.891 122.820 -0.072 0.000 2.131 105 A HA 0.163 4.483 4.320 -0.000 0.000 0.220 105 A C 1.096 178.611 177.584 -0.116 0.000 1.158 105 A CA 1.474 53.463 52.037 -0.080 0.000 0.665 105 A CB 0.320 19.275 19.000 -0.076 0.000 0.795 105 A HN 0.344 nan 8.150 nan 0.000 0.460 106 V N -0.412 119.420 119.914 -0.136 0.000 2.969 106 V HA 0.473 4.593 4.120 -0.000 0.000 0.304 106 V C -0.028 175.999 176.094 -0.112 0.000 1.192 106 V CA -0.285 61.906 62.300 -0.181 0.000 0.962 106 V CB 2.156 33.749 31.823 -0.384 0.000 1.045 106 V HN 0.589 nan 8.190 nan 0.000 0.428 107 S N 4.783 120.436 115.700 -0.078 0.000 2.573 107 S HA 0.230 4.700 4.470 -0.000 0.000 0.277 107 S C 0.889 175.499 174.600 0.016 0.000 1.346 107 S CA 0.161 58.345 58.200 -0.025 0.000 1.034 107 S CB 0.818 64.011 63.200 -0.011 0.000 0.879 107 S HN 0.835 nan 8.310 nan 0.000 0.528 108 K N 0.557 120.981 120.400 0.040 0.000 2.211 108 K HA -0.180 4.140 4.320 -0.000 0.000 0.204 108 K C 2.275 178.943 176.600 0.114 0.000 1.047 108 K CA 1.454 57.800 56.287 0.098 0.000 0.935 108 K CB -0.226 32.319 32.500 0.076 0.000 0.728 108 K HN 0.690 nan 8.250 nan 0.000 0.452 109 Q N 1.576 121.416 119.800 0.067 0.000 2.050 109 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 109 Q C 1.822 177.866 176.000 0.073 0.000 0.980 109 Q CA 1.765 57.602 55.803 0.056 0.000 0.840 109 Q CB -0.078 28.683 28.738 0.037 0.000 0.898 109 Q HN 0.315 nan 8.270 nan 0.000 0.424 110 Q N -1.319 118.529 119.800 0.080 0.000 2.020 110 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 110 Q C 1.923 178.071 176.000 0.246 0.000 0.982 110 Q CA 1.675 57.559 55.803 0.134 0.000 0.838 110 Q CB -0.436 28.319 28.738 0.029 0.000 0.899 110 Q HN 0.524 nan 8.270 nan 0.000 0.423 111 Y N 0.974 121.346 120.300 0.120 0.000 2.256 111 Y HA -0.247 4.303 4.550 -0.000 0.000 0.288 111 Y C 2.017 178.004 175.900 0.145 0.000 1.155 111 Y CA 1.102 59.317 58.100 0.192 0.000 1.203 111 Y CB -0.457 38.054 38.460 0.085 0.000 0.980 111 Y HN 0.098 nan 8.280 nan 0.000 0.530 112 A N 0.386 123.160 122.820 -0.078 0.000 1.835 112 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 112 A C 2.076 179.581 177.584 -0.132 0.000 1.199 112 A CA 1.888 53.834 52.037 -0.151 0.000 0.615 112 A CB -1.030 17.963 19.000 -0.012 0.000 0.838 112 A HN 0.529 nan 8.150 nan 0.000 0.444 113 D N 0.278 120.659 120.400 -0.031 0.000 2.172 113 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 113 D C 2.173 178.450 176.300 -0.039 0.000 0.999 113 D CA 1.576 55.568 54.000 -0.013 0.000 0.856 113 D CB -0.404 40.415 40.800 0.033 0.000 0.934 113 D HN 0.454 nan 8.370 nan 0.000 0.453 114 A N 1.680 124.472 122.820 -0.047 0.000 1.828 114 A HA -0.223 4.097 4.320 -0.000 0.000 0.215 114 A C 2.028 179.538 177.584 -0.125 0.000 1.203 114 A CA 1.569 53.546 52.037 -0.100 0.000 0.614 114 A CB -0.940 18.015 19.000 -0.075 0.000 0.844 114 A HN 0.180 nan 8.150 nan 0.000 0.445 115 N N 0.503 119.032 118.700 -0.285 0.000 2.334 115 N HA -0.181 4.559 4.740 -0.000 0.000 0.187 115 N C 1.769 177.267 175.510 -0.021 0.000 1.016 115 N CA 1.479 54.422 53.050 -0.178 0.000 0.879 115 N CB -0.253 37.980 38.487 -0.422 0.000 0.965 115 N HN 0.432 nan 8.380 nan 0.000 0.438 116 A N 0.855 123.634 122.820 -0.068 0.000 1.841 116 A HA 0.032 4.352 4.320 -0.000 0.000 0.214 116 A C 2.454 180.030 177.584 -0.014 0.000 1.195 116 A CA 1.909 53.926 52.037 -0.033 0.000 0.611 116 A CB -1.106 17.871 19.000 -0.037 0.000 0.835 116 A HN 0.394 nan 8.150 nan 0.000 0.443 117 A N -1.455 121.359 122.820 -0.009 0.000 1.933 117 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 117 A C 2.137 179.729 177.584 0.013 0.000 1.175 117 A CA 1.823 53.857 52.037 -0.006 0.000 0.628 117 A CB -0.904 18.090 19.000 -0.011 0.000 0.814 117 A HN 0.831 nan 8.150 nan 0.000 0.444 118 Y N 0.686 120.944 120.300 -0.069 0.000 2.114 118 Y HA -0.222 4.328 4.550 -0.000 0.000 0.282 118 Y C 1.875 177.754 175.900 -0.036 0.000 1.165 118 Y CA 1.934 60.002 58.100 -0.054 0.000 1.148 118 Y CB -0.454 37.972 38.460 -0.056 0.000 0.972 118 Y HN 0.226 nan 8.280 nan 0.000 0.504 119 L N -0.028 121.057 121.223 -0.230 0.000 2.046 119 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 119 L C 2.611 179.347 176.870 -0.223 0.000 1.077 119 L CA 1.700 56.358 54.840 -0.304 0.000 0.747 119 L CB -0.717 41.279 42.059 -0.106 0.000 0.896 119 L HN 0.295 nan 8.230 nan 0.000 0.432 120 Q N -0.465 119.258 119.800 -0.129 0.000 2.096 120 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 120 Q C 2.401 178.340 176.000 -0.101 0.000 0.982 120 Q CA 1.919 57.669 55.803 -0.088 0.000 0.850 120 Q CB -0.203 28.504 28.738 -0.052 0.000 0.901 120 Q HN 0.464 nan 8.270 nan 0.000 0.422 121 S N 1.114 116.740 115.700 -0.123 0.000 2.344 121 S HA -0.190 4.280 4.470 -0.000 0.000 0.217 121 S C 1.815 176.333 174.600 -0.138 0.000 1.033 121 S CA 1.313 59.449 58.200 -0.106 0.000 1.017 121 S CB -0.312 62.838 63.200 -0.084 0.000 0.941 121 S HN 0.287 nan 8.310 nan 0.000 0.430 122 K N 1.307 121.550 120.400 -0.262 0.000 2.144 122 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 122 K C 2.112 178.634 176.600 -0.130 0.000 1.047 122 K CA 1.357 57.499 56.287 -0.242 0.000 0.927 122 K CB -0.374 31.861 32.500 -0.441 0.000 0.716 122 K HN 0.332 nan 8.250 nan 0.000 0.454 123 A N 0.815 123.560 122.820 -0.125 0.000 1.845 123 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 123 A C 2.363 179.931 177.584 -0.028 0.000 1.195 123 A CA 1.981 53.979 52.037 -0.066 0.000 0.616 123 A CB -1.113 17.850 19.000 -0.060 0.000 0.832 123 A HN 0.475 nan 8.150 nan 0.000 0.443 124 A N -0.622 122.183 122.820 -0.025 0.000 1.917 124 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 124 A C 2.259 179.867 177.584 0.040 0.000 1.182 124 A CA 2.084 54.125 52.037 0.007 0.000 0.633 124 A CB -1.106 17.893 19.000 -0.001 0.000 0.819 124 A HN 0.448 nan 8.150 nan 0.000 0.448 125 V N 0.001 119.932 119.914 0.029 0.000 2.295 125 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 125 V C 2.643 178.823 176.094 0.145 0.000 1.049 125 V CA 2.481 64.833 62.300 0.087 0.000 1.024 125 V CB -0.747 31.098 31.823 0.036 0.000 0.648 125 V HN 0.733 nan 8.190 nan 0.000 0.447 126 E N 0.364 120.607 120.200 0.072 0.000 2.085 126 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 126 E C 2.127 178.755 176.600 0.047 0.000 0.994 126 E CA 1.832 58.264 56.400 0.054 0.000 0.801 126 E CB -0.366 29.344 29.700 0.017 0.000 0.743 126 E HN 0.592 nan 8.360 nan 0.000 0.453 127 Q N -0.187 119.643 119.800 0.050 0.000 2.119 127 Q HA 0.049 4.389 4.340 -0.000 0.000 0.201 127 Q C 1.939 177.980 176.000 0.069 0.000 0.972 127 Q CA 1.889 57.722 55.803 0.050 0.000 0.847 127 Q CB -0.597 28.169 28.738 0.046 0.000 0.903 127 Q HN 0.314 nan 8.270 nan 0.000 0.433 128 A N 0.634 123.524 122.820 0.117 0.000 1.877 128 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 128 A C 2.163 179.779 177.584 0.053 0.000 1.186 128 A CA 1.636 53.777 52.037 0.173 0.000 0.620 128 A CB -0.709 18.483 19.000 0.320 0.000 0.822 128 A HN 0.425 nan 8.150 nan 0.000 0.443 129 R N -0.175 120.325 120.500 -0.000 0.000 2.096 129 R HA -0.164 4.176 4.340 -0.000 0.000 0.240 129 R C 1.999 178.152 176.300 -0.245 0.000 1.139 129 R CA 2.088 57.996 56.100 -0.320 0.000 0.952 129 R CB -0.484 29.727 30.300 -0.149 0.000 0.854 129 R HN 0.584 nan 8.270 nan 0.000 0.436 130 I N 1.156 121.652 120.570 -0.123 0.000 2.179 130 I HA -0.313 3.857 4.170 -0.000 0.000 0.242 130 I C 1.945 178.020 176.117 -0.070 0.000 1.088 130 I CA 1.232 62.457 61.300 -0.124 0.000 1.357 130 I CB -0.541 37.458 38.000 -0.002 0.000 1.051 130 I HN 0.265 nan 8.210 nan 0.000 0.409 131 N N 0.867 119.551 118.700 -0.026 0.000 2.120 131 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 131 N C 1.845 177.161 175.510 -0.322 0.000 1.024 131 N CA 1.159 54.133 53.050 -0.128 0.000 0.852 131 N CB -0.485 37.901 38.487 -0.169 0.000 1.003 131 N HN 0.200 nan 8.380 nan 0.000 0.424 132 L N 2.015 123.094 121.223 -0.240 0.000 2.012 132 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 132 L C 2.353 179.102 176.870 -0.202 0.000 1.073 132 L CA 1.586 56.303 54.840 -0.206 0.000 0.748 132 L CB -0.783 41.145 42.059 -0.219 0.000 0.891 132 L HN 0.069 nan 8.230 nan 0.000 0.431 133 R N -1.800 118.549 120.500 -0.250 0.000 2.117 133 R HA -0.240 4.100 4.340 -0.000 0.000 0.243 133 R C 2.147 178.312 176.300 -0.225 0.000 1.143 133 R CA 1.900 57.839 56.100 -0.268 0.000 0.968 133 R CB -0.438 29.633 30.300 -0.382 0.000 0.863 133 R HN 0.426 nan 8.270 nan 0.000 0.444 134 Y N 0.274 120.467 120.300 -0.178 0.000 2.616 134 Y HA -0.108 4.442 4.550 -0.000 0.000 0.296 134 Y C 2.417 178.232 175.900 -0.142 0.000 1.154 134 Y CA 1.462 59.469 58.100 -0.155 0.000 1.325 134 Y CB -0.286 38.067 38.460 -0.179 0.000 1.007 134 Y HN 0.265 nan 8.280 nan 0.000 0.542 135 T N -2.575 111.964 114.554 -0.025 0.000 3.007 135 T HA -0.080 4.270 4.350 -0.000 0.000 0.270 135 T C 0.742 175.475 174.700 0.054 0.000 1.107 135 T CA 0.464 62.570 62.100 0.009 0.000 1.118 135 T CB -0.168 68.723 68.868 0.038 0.000 0.889 135 T HN 0.055 nan 8.240 nan 0.000 0.506 136 K N 1.688 122.110 120.400 0.036 0.000 2.292 136 K HA 0.487 4.807 4.320 -0.000 0.000 0.270 136 K C -1.241 175.404 176.600 0.075 0.000 1.062 136 K CA -0.460 55.858 56.287 0.052 0.000 0.916 136 K CB 1.590 34.098 32.500 0.014 0.000 1.166 136 K HN 0.039 nan 8.250 nan 0.000 0.458 137 V N 6.351 126.341 119.914 0.126 0.000 2.356 137 V HA 0.135 4.255 4.120 -0.000 0.000 0.258 137 V C -0.348 175.824 176.094 0.130 0.000 1.065 137 V CA -0.720 61.669 62.300 0.149 0.000 0.935 137 V CB -0.385 31.569 31.823 0.219 0.000 1.061 137 V HN 0.459 nan 8.190 nan 0.000 0.484 138 L N 3.218 124.484 121.223 0.073 0.000 2.352 138 L HA 0.643 4.983 4.340 -0.000 0.000 0.269 138 L C 0.455 177.331 176.870 0.011 0.000 1.034 138 L CA -0.485 54.373 54.840 0.030 0.000 0.806 138 L CB 1.028 43.092 42.059 0.008 0.000 1.244 138 L HN 0.365 nan 8.230 nan 0.000 0.447 139 S N 1.921 117.603 115.700 -0.030 0.000 2.510 139 S HA 0.285 4.755 4.470 -0.000 0.000 0.279 139 S C -1.270 173.313 174.600 -0.029 0.000 1.284 139 S CA -0.915 57.254 58.200 -0.052 0.000 1.059 139 S CB 0.498 63.640 63.200 -0.098 0.000 0.901 139 S HN 0.663 nan 8.310 nan 0.000 0.491 140 P HA 0.040 nan 4.420 nan 0.000 0.217 140 P C 0.576 177.870 177.300 -0.011 0.000 1.151 140 P CA 0.882 63.976 63.100 -0.010 0.000 0.828 140 P CB -0.160 31.537 31.700 -0.005 0.000 0.788 141 I N -4.053 116.506 120.570 -0.017 0.000 3.002 141 I HA 0.538 4.708 4.170 -0.000 0.000 0.310 141 I C -0.807 175.297 176.117 -0.022 0.000 1.087 141 I CA -1.211 60.083 61.300 -0.009 0.000 1.017 141 I CB 2.477 40.481 38.000 0.006 0.000 1.226 141 I HN -0.358 nan 8.210 nan 0.000 0.443 142 S N 1.654 117.344 115.700 -0.016 0.000 2.586 142 S HA 0.898 5.368 4.470 -0.000 0.000 0.274 142 S C 0.136 174.721 174.600 -0.024 0.000 1.281 142 S CA 0.259 58.443 58.200 -0.027 0.000 1.035 142 S CB 1.283 64.468 63.200 -0.026 0.000 0.962 142 S HN 1.209 nan 8.310 nan 0.000 0.512 143 G N 1.433 110.214 108.800 -0.032 0.000 2.368 143 G HA2 0.282 4.242 3.960 -0.000 0.000 0.269 143 G HA3 0.282 4.242 3.960 -0.000 0.000 0.269 143 G C -1.478 173.405 174.900 -0.029 0.000 1.291 143 G CA -1.059 44.027 45.100 -0.024 0.000 0.903 143 G HN 0.739 nan 8.290 nan 0.000 0.483 144 R N -0.346 120.143 120.500 -0.019 0.000 2.368 144 R HA 0.782 5.122 4.340 -0.000 0.000 0.302 144 R C -0.729 175.552 176.300 -0.032 0.000 1.002 144 R CA -0.630 55.461 56.100 -0.016 0.000 0.929 144 R CB 1.127 31.428 30.300 0.001 0.000 1.073 144 R HN 0.657 nan 8.270 nan 0.000 0.464 145 I N 3.472 124.020 120.570 -0.037 0.000 2.569 145 I HA 0.581 4.751 4.170 -0.000 0.000 0.296 145 I C -0.254 175.890 176.117 0.045 0.000 1.028 145 I CA -0.571 60.690 61.300 -0.064 0.000 1.082 145 I CB 2.091 39.935 38.000 -0.261 0.000 1.264 145 I HN 0.901 nan 8.210 nan 0.000 0.429 146 G N 5.365 114.211 108.800 0.077 0.000 3.135 146 G HA2 0.430 4.390 3.960 -0.000 0.000 0.159 146 G HA3 0.430 4.390 3.960 -0.000 0.000 0.159 146 G C -0.759 174.256 174.900 0.192 0.000 1.244 146 G CA -0.966 44.207 45.100 0.121 0.000 0.965 146 G HN 0.573 nan 8.290 nan 0.000 0.599 147 R N 0.512 121.088 120.500 0.126 0.000 2.485 147 R HA 0.140 4.480 4.340 -0.000 0.000 0.304 147 R C 0.241 176.648 176.300 0.177 0.000 0.934 147 R CA 0.269 56.441 56.100 0.119 0.000 1.102 147 R CB 0.302 30.645 30.300 0.072 0.000 0.906 147 R HN 0.304 nan 8.270 nan 0.000 0.407 148 S N 2.464 118.287 115.700 0.205 0.000 2.448 148 S HA 0.233 4.703 4.470 -0.000 0.000 0.279 148 S C 1.014 175.722 174.600 0.179 0.000 1.195 148 S CA -0.487 57.893 58.200 0.300 0.000 1.051 148 S CB 1.030 64.414 63.200 0.307 0.000 0.948 148 S HN 0.684 nan 8.310 nan 0.000 0.493 149 A N 4.790 127.703 122.820 0.154 0.000 2.265 149 A HA 0.408 4.728 4.320 -0.000 0.000 0.213 149 A C 0.201 177.821 177.584 0.060 0.000 1.255 149 A CA -0.087 52.000 52.037 0.083 0.000 0.862 149 A CB -0.176 18.859 19.000 0.058 0.000 0.852 149 A HN 0.685 nan 8.150 nan 0.000 0.484 150 V N 0.735 120.701 119.914 0.087 0.000 2.623 150 V HA 0.335 4.455 4.120 -0.000 0.000 0.304 150 V C 0.286 176.424 176.094 0.072 0.000 1.054 150 V CA -0.290 62.035 62.300 0.041 0.000 0.882 150 V CB 2.092 33.889 31.823 -0.044 0.000 1.002 150 V HN 0.509 nan 8.190 nan 0.000 0.424 151 T N 1.313 115.891 114.554 0.039 0.000 2.882 151 T HA 0.536 4.886 4.350 -0.000 0.000 0.287 151 T C 0.050 174.776 174.700 0.043 0.000 1.014 151 T CA -0.598 61.524 62.100 0.037 0.000 1.049 151 T CB 1.102 69.981 68.868 0.018 0.000 1.001 151 T HN 0.600 nan 8.240 nan 0.000 0.525 152 E N 0.148 120.372 120.200 0.039 0.000 2.467 152 E HA 0.362 4.712 4.350 -0.000 0.000 0.264 152 E C 1.554 178.171 176.600 0.029 0.000 1.020 152 E CA 1.628 58.053 56.400 0.042 0.000 0.945 152 E CB -0.231 29.483 29.700 0.023 0.000 0.942 152 E HN 1.059 nan 8.360 nan 0.000 0.449 153 G N 1.808 110.627 108.800 0.032 0.000 2.257 153 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.267 153 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.267 153 G C 0.576 175.483 174.900 0.012 0.000 0.984 153 G CA 0.269 45.381 45.100 0.020 0.000 0.626 153 G HN 0.883 nan 8.290 nan 0.000 0.540 154 A N -0.428 122.398 122.820 0.009 0.000 2.504 154 A HA 0.512 4.832 4.320 -0.000 0.000 0.242 154 A C 0.421 177.999 177.584 -0.010 0.000 1.100 154 A CA 0.957 52.992 52.037 -0.003 0.000 0.786 154 A CB 0.314 19.308 19.000 -0.010 0.000 1.050 154 A HN 1.596 nan 8.150 nan 0.000 0.512 155 L N 1.696 122.911 121.223 -0.014 0.000 2.282 155 L HA 0.572 4.912 4.340 -0.000 0.000 0.288 155 L C -0.181 176.673 176.870 -0.027 0.000 1.033 155 L CA -0.295 54.537 54.840 -0.014 0.000 0.807 155 L CB 1.230 43.282 42.059 -0.011 0.000 1.209 155 L HN 0.695 nan 8.230 nan 0.000 0.423 156 V N 1.638 121.536 119.914 -0.027 0.000 2.459 156 V HA 0.781 4.901 4.120 -0.000 0.000 0.295 156 V C -0.121 175.957 176.094 -0.027 0.000 1.029 156 V CA -0.276 61.998 62.300 -0.044 0.000 0.874 156 V CB 1.301 33.080 31.823 -0.072 0.000 0.985 156 V HN 0.807 nan 8.190 nan 0.000 0.438 157 T N 3.798 118.330 114.554 -0.036 0.000 2.807 157 T HA 0.369 4.719 4.350 -0.000 0.000 0.279 157 T C -0.119 174.551 174.700 -0.050 0.000 0.993 157 T CA -0.309 61.772 62.100 -0.031 0.000 0.970 157 T CB 1.110 69.962 68.868 -0.026 0.000 0.950 157 T HN 0.921 nan 8.240 nan 0.000 0.441 158 N N 1.772 120.438 118.700 -0.057 0.000 2.440 158 N HA 0.341 5.081 4.740 -0.000 0.000 0.265 158 N C 1.318 176.782 175.510 -0.076 0.000 1.239 158 N CA 1.645 54.640 53.050 -0.091 0.000 0.909 158 N CB -0.057 38.360 38.487 -0.116 0.000 1.066 158 N HN 0.981 nan 8.380 nan 0.000 0.474 159 G N 2.015 110.767 108.800 -0.080 0.000 2.176 159 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.232 159 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.232 159 G C -0.010 174.861 174.900 -0.048 0.000 0.986 159 G CA 0.342 45.406 45.100 -0.061 0.000 0.643 159 G HN 0.924 nan 8.290 nan 0.000 0.522 160 Q N 0.278 120.049 119.800 -0.049 0.000 2.395 160 Q HA 0.634 4.974 4.340 -0.000 0.000 0.271 160 Q C 1.587 177.565 176.000 -0.037 0.000 1.026 160 Q CA 0.603 56.382 55.803 -0.040 0.000 0.900 160 Q CB 1.067 29.780 28.738 -0.042 0.000 1.266 160 Q HN 0.926 nan 8.270 nan 0.000 0.430 161 A N 4.303 127.106 122.820 -0.029 0.000 1.834 161 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 161 A C 0.613 178.183 177.584 -0.025 0.000 1.203 161 A CA 1.485 53.507 52.037 -0.025 0.000 0.621 161 A CB -0.948 18.040 19.000 -0.020 0.000 0.841 161 A HN 0.941 nan 8.150 nan 0.000 0.446 162 N N -0.128 118.558 118.700 -0.023 0.000 2.508 162 N HA 0.432 5.172 4.740 -0.000 0.000 0.264 162 N C -0.310 175.185 175.510 -0.024 0.000 1.216 162 N CA 0.014 53.052 53.050 -0.019 0.000 0.943 162 N CB 0.648 39.127 38.487 -0.014 0.000 1.113 162 N HN 0.534 nan 8.380 nan 0.000 0.447 163 A N 1.747 124.558 122.820 -0.016 0.000 2.295 163 A HA 0.306 4.626 4.320 -0.000 0.000 0.318 163 A C 0.996 178.577 177.584 -0.005 0.000 1.134 163 A CA -0.539 51.489 52.037 -0.016 0.000 0.827 163 A CB 0.700 19.696 19.000 -0.007 0.000 1.136 163 A HN 0.756 nan 8.150 nan 0.000 0.493 164 M N 1.069 120.657 119.600 -0.019 0.000 2.062 164 M HA 0.050 4.530 4.480 -0.000 0.000 0.259 164 M C 1.069 177.460 176.300 0.151 0.000 1.076 164 M CA 2.299 57.596 55.300 -0.006 0.000 1.122 164 M CB -0.228 32.252 32.600 -0.200 0.000 1.312 164 M HN 0.814 nan 8.290 nan 0.000 0.412 165 A N -1.008 121.915 122.820 0.171 0.000 2.483 165 A HA 0.735 5.055 4.320 -0.000 0.000 0.286 165 A C -0.848 176.764 177.584 0.047 0.000 1.207 165 A CA -0.632 51.498 52.037 0.154 0.000 0.764 165 A CB 1.323 20.407 19.000 0.140 0.000 1.341 165 A HN 0.236 nan 8.150 nan 0.000 0.428 166 T N 0.968 115.529 114.554 0.012 0.000 3.176 166 T HA 0.411 4.761 4.350 -0.000 0.000 0.337 166 T C -0.881 173.798 174.700 -0.035 0.000 0.957 166 T CA -0.289 61.805 62.100 -0.011 0.000 1.092 166 T CB 0.593 69.462 68.868 0.002 0.000 1.018 166 T HN 0.556 nan 8.240 nan 0.000 0.473 167 V N 4.051 123.930 119.914 -0.057 0.000 2.555 167 V HA 0.290 4.410 4.120 -0.000 0.000 0.286 167 V C 0.258 176.333 176.094 -0.031 0.000 1.044 167 V CA -0.151 62.112 62.300 -0.062 0.000 1.026 167 V CB 0.855 32.630 31.823 -0.080 0.000 0.981 167 V HN 0.754 nan 8.190 nan 0.000 0.480 168 Q N 3.308 123.096 119.800 -0.019 0.000 2.375 168 Q HA 0.457 4.797 4.340 -0.000 0.000 0.271 168 Q C -0.853 175.157 176.000 0.017 0.000 1.074 168 Q CA -0.632 55.170 55.803 -0.001 0.000 0.808 168 Q CB 2.915 31.651 28.738 -0.002 0.000 1.327 168 Q HN 0.722 nan 8.270 nan 0.000 0.441 169 Q N 2.501 122.332 119.800 0.052 0.000 2.278 169 Q HA 0.308 4.648 4.340 -0.000 0.000 0.257 169 Q C -0.266 175.792 176.000 0.097 0.000 0.928 169 Q CA -0.024 55.820 55.803 0.069 0.000 0.932 169 Q CB 0.707 29.521 28.738 0.126 0.000 1.221 169 Q HN 0.709 nan 8.270 nan 0.000 0.434 170 L N 2.598 123.854 121.223 0.055 0.000 2.858 170 L HA 0.366 4.706 4.340 -0.000 0.000 0.251 170 L C -0.314 176.591 176.870 0.059 0.000 1.149 170 L CA 0.015 54.896 54.840 0.068 0.000 0.955 170 L CB 0.736 42.818 42.059 0.038 0.000 1.289 170 L HN 0.550 nan 8.230 nan 0.000 0.542 171 D N 0.632 121.035 120.400 0.005 0.000 2.476 171 D HA 0.351 4.991 4.640 -0.000 0.000 0.251 171 D C -2.464 173.727 176.300 -0.181 0.000 1.291 171 D CA -1.412 52.568 54.000 -0.032 0.000 0.939 171 D CB 2.185 42.972 40.800 -0.021 0.000 1.221 171 D HN -0.179 nan 8.370 nan 0.000 0.567 172 P HA 0.374 nan 4.420 nan 0.000 0.277 172 P C -0.766 176.655 177.300 0.202 0.000 1.276 172 P CA -0.620 62.473 63.100 -0.012 0.000 0.788 172 P CB 0.747 32.438 31.700 -0.014 0.000 1.114 173 I N -1.048 119.684 120.570 0.269 0.000 2.647 173 I HA 0.374 4.544 4.170 -0.000 0.000 0.295 173 I C -1.172 175.163 176.117 0.362 0.000 1.078 173 I CA -1.096 60.403 61.300 0.333 0.000 1.048 173 I CB 1.321 39.420 38.000 0.166 0.000 1.239 173 I HN 0.246 nan 8.210 nan 0.000 0.421 174 Y N 5.026 125.392 120.300 0.109 0.000 2.316 174 Y HA 0.525 5.075 4.550 -0.000 0.000 0.324 174 Y C -0.112 175.813 175.900 0.041 0.000 1.267 174 Y CA -0.801 57.323 58.100 0.040 0.000 1.311 174 Y CB 1.728 40.166 38.460 -0.037 0.000 1.267 174 Y HN 0.210 nan 8.280 nan 0.000 0.516 175 V N 2.121 122.136 119.914 0.169 0.000 2.445 175 V HA 0.129 4.249 4.120 -0.000 0.000 0.283 175 V C -1.346 174.793 176.094 0.076 0.000 1.014 175 V CA -1.024 61.350 62.300 0.124 0.000 0.852 175 V CB 1.093 33.027 31.823 0.185 0.000 1.021 175 V HN 0.676 nan 8.190 nan 0.000 0.435 176 D N 3.484 123.926 120.400 0.070 0.000 2.339 176 D HA 0.404 5.044 4.640 -0.000 0.000 0.256 176 D C -0.156 176.160 176.300 0.026 0.000 1.214 176 D CA 0.388 54.415 54.000 0.045 0.000 0.877 176 D CB 1.565 42.386 40.800 0.034 0.000 1.111 176 D HN 0.300 nan 8.370 nan 0.000 0.478 177 V N 2.349 122.270 119.914 0.012 0.000 2.513 177 V HA 0.574 4.694 4.120 -0.000 0.000 0.299 177 V C 0.305 176.407 176.094 0.014 0.000 1.035 177 V CA -0.838 61.468 62.300 0.010 0.000 0.889 177 V CB 1.947 33.771 31.823 0.002 0.000 0.988 177 V HN 0.674 nan 8.190 nan 0.000 0.440 178 T N 1.809 116.374 114.554 0.019 0.000 2.809 178 T HA 0.736 5.086 4.350 -0.000 0.000 0.284 178 T C -0.778 173.940 174.700 0.029 0.000 0.992 178 T CA -0.790 61.324 62.100 0.023 0.000 0.957 178 T CB 1.787 70.668 68.868 0.021 0.000 0.942 178 T HN 0.503 nan 8.240 nan 0.000 0.439 179 Q N 2.134 121.955 119.800 0.034 0.000 2.451 179 Q HA 0.522 4.862 4.340 -0.000 0.000 0.281 179 Q C -2.865 173.156 176.000 0.035 0.000 1.099 179 Q CA -2.390 53.438 55.803 0.040 0.000 0.806 179 Q CB 2.624 31.395 28.738 0.055 0.000 1.419 179 Q HN 0.519 nan 8.270 nan 0.000 0.427 180 P HA 0.094 nan 4.420 nan 0.000 0.276 180 P C 0.287 177.603 177.300 0.028 0.000 1.235 180 P CA 0.203 63.318 63.100 0.026 0.000 0.772 180 P CB 0.908 32.622 31.700 0.022 0.000 0.871 181 S N 2.344 118.059 115.700 0.024 0.000 2.414 181 S HA -0.249 4.221 4.470 -0.000 0.000 0.241 181 S C 1.950 176.563 174.600 0.022 0.000 1.079 181 S CA 2.620 60.834 58.200 0.024 0.000 1.087 181 S CB -1.207 62.004 63.200 0.018 0.000 0.927 181 S HN 0.801 nan 8.310 nan 0.000 0.456 182 T N 0.816 115.381 114.554 0.018 0.000 2.643 182 T HA -0.037 4.313 4.350 -0.000 0.000 0.264 182 T C 1.954 176.664 174.700 0.017 0.000 1.045 182 T CA 1.428 63.536 62.100 0.013 0.000 1.155 182 T CB -0.871 68.003 68.868 0.011 0.000 0.863 182 T HN 0.391 nan 8.240 nan 0.000 0.420 183 A N 1.666 124.501 122.820 0.024 0.000 1.948 183 A HA -0.002 4.318 4.320 -0.000 0.000 0.220 183 A C 2.390 180.000 177.584 0.043 0.000 1.177 183 A CA 1.922 53.978 52.037 0.032 0.000 0.636 183 A CB -1.055 17.969 19.000 0.041 0.000 0.815 183 A HN 0.533 nan 8.150 nan 0.000 0.449 184 L N -1.153 120.102 121.223 0.053 0.000 2.056 184 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 184 L C 2.189 179.077 176.870 0.031 0.000 1.078 184 L CA 1.775 56.663 54.840 0.080 0.000 0.749 184 L CB -0.653 41.458 42.059 0.088 0.000 0.901 184 L HN 0.293 nan 8.230 nan 0.000 0.433 185 L N -0.038 121.190 121.223 0.009 0.000 2.017 185 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 185 L C 2.834 179.675 176.870 -0.048 0.000 1.073 185 L CA 2.126 56.953 54.840 -0.021 0.000 0.745 185 L CB -0.781 41.271 42.059 -0.012 0.000 0.894 185 L HN 0.408 nan 8.230 nan 0.000 0.432 186 R N -0.464 120.020 120.500 -0.028 0.000 2.115 186 R HA -0.224 4.116 4.340 -0.000 0.000 0.239 186 R C 2.254 178.512 176.300 -0.071 0.000 1.133 186 R CA 2.385 58.464 56.100 -0.035 0.000 0.935 186 R CB -0.619 29.676 30.300 -0.010 0.000 0.853 186 R HN 0.406 nan 8.270 nan 0.000 0.433 187 L N 0.198 121.381 121.223 -0.068 0.000 2.079 187 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 187 L C 2.807 179.441 176.870 -0.393 0.000 1.081 187 L CA 1.463 56.219 54.840 -0.139 0.000 0.752 187 L CB -0.542 41.531 42.059 0.024 0.000 0.896 187 L HN 0.252 nan 8.230 nan 0.000 0.433 188 R N 0.154 120.432 120.500 -0.371 0.000 2.120 188 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 188 R C 2.472 178.601 176.300 -0.285 0.000 1.123 188 R CA 1.230 57.068 56.100 -0.437 0.000 0.975 188 R CB -0.237 29.928 30.300 -0.224 0.000 0.866 188 R HN 0.465 nan 8.270 nan 0.000 0.446 189 R N 0.748 121.139 120.500 -0.182 0.000 2.055 189 R HA -0.068 4.272 4.340 -0.000 0.000 0.228 189 R C 2.073 178.299 176.300 -0.124 0.000 1.143 189 R CA 1.164 57.191 56.100 -0.122 0.000 0.945 189 R CB -0.344 29.910 30.300 -0.078 0.000 0.841 189 R HN 0.274 nan 8.270 nan 0.000 0.429 190 E N 0.857 120.985 120.200 -0.120 0.000 2.253 190 E HA -0.247 4.103 4.350 -0.000 0.000 0.202 190 E C 1.844 178.380 176.600 -0.106 0.000 1.014 190 E CA 1.124 57.469 56.400 -0.092 0.000 0.823 190 E CB -0.130 29.528 29.700 -0.070 0.000 0.736 190 E HN 0.128 nan 8.360 nan 0.000 0.478 191 L N 0.433 121.544 121.223 -0.186 0.000 2.102 191 L HA 0.031 4.371 4.340 -0.000 0.000 0.202 191 L C 2.229 179.034 176.870 -0.107 0.000 1.076 191 L CA 1.797 56.536 54.840 -0.169 0.000 0.761 191 L CB -0.670 41.190 42.059 -0.333 0.000 0.921 191 L HN 0.007 nan 8.230 nan 0.000 0.444 192 A N -0.630 122.118 122.820 -0.119 0.000 1.917 192 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 192 A C 2.388 179.942 177.584 -0.051 0.000 1.182 192 A CA 2.488 54.480 52.037 -0.075 0.000 0.633 192 A CB -1.163 17.792 19.000 -0.075 0.000 0.819 192 A HN 0.683 nan 8.150 nan 0.000 0.448 193 S N -1.876 113.794 115.700 -0.051 0.000 2.341 193 S HA 0.363 4.833 4.470 -0.000 0.000 0.204 193 S C 1.538 176.122 174.600 -0.026 0.000 1.038 193 S CA 1.527 59.707 58.200 -0.034 0.000 1.013 193 S CB -0.634 62.547 63.200 -0.033 0.000 0.994 193 S HN 1.451 nan 8.310 nan 0.000 0.430 194 G N -0.566 108.219 108.800 -0.025 0.000 4.554 194 G HA2 0.044 4.004 3.960 -0.000 0.000 0.210 194 G HA3 0.044 4.004 3.960 -0.000 0.000 0.210 194 G C 0.756 175.652 174.900 -0.008 0.000 0.674 194 G CA 0.348 45.440 45.100 -0.014 0.000 0.801 194 G HN 0.440 nan 8.290 nan 0.000 0.555 195 Q N -0.462 119.331 119.800 -0.012 0.000 2.449 195 Q HA 0.018 4.358 4.340 -0.000 0.000 0.214 195 Q C 0.089 176.093 176.000 0.007 0.000 0.986 195 Q CA 0.814 56.615 55.803 -0.004 0.000 0.893 195 Q CB -0.086 28.646 28.738 -0.009 0.000 0.940 195 Q HN 0.341 nan 8.270 nan 0.000 0.477 196 L N 0.486 121.712 121.223 0.006 0.000 2.342 196 L HA 0.253 4.593 4.340 -0.000 0.000 0.271 196 L C -0.603 176.290 176.870 0.038 0.000 1.008 196 L CA -0.296 54.562 54.840 0.030 0.000 0.818 196 L CB 1.985 44.066 42.059 0.036 0.000 1.296 196 L HN -0.055 nan 8.230 nan 0.000 0.427 197 E N 2.447 122.679 120.200 0.052 0.000 1.881 197 E HA 0.057 4.407 4.350 -0.000 0.000 0.264 197 E C -0.090 176.543 176.600 0.055 0.000 1.243 197 E CA -0.199 56.228 56.400 0.046 0.000 0.965 197 E CB 0.001 29.729 29.700 0.045 0.000 1.055 197 E HN 0.258 nan 8.360 nan 0.000 0.412 198 R N 2.297 122.824 120.500 0.046 0.000 2.501 198 R HA -0.092 4.248 4.340 -0.000 0.000 0.319 198 R C 0.617 176.943 176.300 0.044 0.000 0.913 198 R CA 0.319 56.451 56.100 0.052 0.000 1.104 198 R CB 0.334 30.653 30.300 0.032 0.000 0.901 198 R HN 0.585 nan 8.270 nan 0.000 0.407 199 A N 3.729 126.579 122.820 0.050 0.000 1.956 199 A HA 0.272 4.592 4.320 -0.000 0.000 0.212 199 A C 0.813 178.405 177.584 0.012 0.000 1.188 199 A CA 1.074 53.123 52.037 0.019 0.000 0.675 199 A CB 0.358 19.353 19.000 -0.008 0.000 0.845 199 A HN 0.793 nan 8.150 nan 0.000 0.455 200 G N -1.855 106.962 108.800 0.027 0.000 2.645 200 G HA2 0.399 4.359 3.960 -0.000 0.000 0.292 200 G HA3 0.399 4.359 3.960 -0.000 0.000 0.292 200 G C -0.694 174.228 174.900 0.036 0.000 1.415 200 G CA 0.153 45.266 45.100 0.020 0.000 0.785 200 G HN -0.106 nan 8.290 nan 0.000 0.483 201 D N -1.011 119.405 120.400 0.027 0.000 2.254 201 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 201 D C 1.321 177.649 176.300 0.046 0.000 0.998 201 D CA 1.910 55.927 54.000 0.029 0.000 0.885 201 D CB 0.250 41.062 40.800 0.021 0.000 0.915 201 D HN 0.421 nan 8.370 nan 0.000 0.460 202 N N -1.900 116.844 118.700 0.073 0.000 2.193 202 N HA 0.307 5.047 4.740 -0.000 0.000 0.236 202 N C -1.315 174.362 175.510 0.277 0.000 1.347 202 N CA -0.140 52.992 53.050 0.136 0.000 0.812 202 N CB 0.673 39.224 38.487 0.106 0.000 1.297 202 N HN 0.043 nan 8.380 nan 0.000 0.499 203 A N 0.309 123.243 122.820 0.190 0.000 2.413 203 A HA 0.894 5.214 4.320 -0.000 0.000 0.307 203 A C -0.930 176.769 177.584 0.191 0.000 1.087 203 A CA -0.505 51.615 52.037 0.137 0.000 0.750 203 A CB 1.573 20.529 19.000 -0.073 0.000 1.296 203 A HN 0.164 nan 8.150 nan 0.000 0.423 204 A N 0.992 123.927 122.820 0.192 0.000 2.320 204 A HA 0.682 5.002 4.320 -0.000 0.000 0.334 204 A C -0.135 177.461 177.584 0.020 0.000 1.147 204 A CA -0.686 51.458 52.037 0.178 0.000 0.820 204 A CB 0.558 19.766 19.000 0.347 0.000 1.218 204 A HN 0.757 nan 8.150 nan 0.000 0.482 205 K N 0.342 120.761 120.400 0.032 0.000 2.326 205 K HA 0.507 4.827 4.320 -0.000 0.000 0.275 205 K C -0.900 175.710 176.600 0.017 0.000 1.018 205 K CA -0.081 56.209 56.287 0.005 0.000 0.962 205 K CB 0.960 33.477 32.500 0.028 0.000 0.953 205 K HN 0.372 nan 8.250 nan 0.000 0.475 206 V N 0.880 120.798 119.914 0.006 0.000 3.087 206 V HA 0.269 4.389 4.120 -0.000 0.000 0.306 206 V C -0.638 175.611 176.094 0.258 0.000 1.187 206 V CA -0.993 61.356 62.300 0.081 0.000 0.999 206 V CB 2.224 34.054 31.823 0.013 0.000 1.049 206 V HN 0.979 nan 8.190 nan 0.000 0.431 207 S N 2.698 118.576 115.700 0.296 0.000 2.621 207 S HA 0.892 5.362 4.470 -0.000 0.000 0.302 207 S C -1.156 173.629 174.600 0.309 0.000 1.093 207 S CA -0.658 57.738 58.200 0.326 0.000 1.017 207 S CB 1.973 65.275 63.200 0.171 0.000 1.077 207 S HN 0.712 nan 8.310 nan 0.000 0.517 208 L N 1.402 122.652 121.223 0.045 0.000 2.346 208 L HA 0.632 4.972 4.340 -0.000 0.000 0.276 208 L C -0.532 176.320 176.870 -0.032 0.000 1.006 208 L CA -0.443 54.309 54.840 -0.147 0.000 0.817 208 L CB 1.690 43.201 42.059 -0.913 0.000 1.272 208 L HN 0.945 nan 8.230 nan 0.000 0.421 209 K N 5.891 126.311 120.400 0.033 0.000 2.389 209 K HA 0.480 4.800 4.320 -0.000 0.000 0.261 209 K C -0.785 175.862 176.600 0.077 0.000 1.014 209 K CA -0.588 55.736 56.287 0.062 0.000 0.920 209 K CB 0.573 33.116 32.500 0.072 0.000 1.149 209 K HN 0.699 nan 8.250 nan 0.000 0.444 210 L N 2.446 123.700 121.223 0.053 0.000 2.472 210 L HA -0.031 4.309 4.340 -0.000 0.000 0.273 210 L C 1.787 178.714 176.870 0.096 0.000 1.254 210 L CA 0.216 55.088 54.840 0.054 0.000 0.823 210 L CB 0.234 42.323 42.059 0.051 0.000 1.096 210 L HN 0.799 nan 8.230 nan 0.000 0.521 211 E N 0.523 120.783 120.200 0.101 0.000 2.110 211 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 211 E C 1.516 178.170 176.600 0.091 0.000 0.988 211 E CA 1.422 57.900 56.400 0.130 0.000 0.804 211 E CB 0.104 29.892 29.700 0.147 0.000 0.745 211 E HN 0.853 nan 8.360 nan 0.000 0.458 212 D N -1.310 119.130 120.400 0.067 0.000 2.178 212 D HA -0.121 4.519 4.640 -0.000 0.000 0.202 212 D C 1.462 177.784 176.300 0.037 0.000 0.974 212 D CA 1.538 55.567 54.000 0.047 0.000 0.841 212 D CB 0.062 40.885 40.800 0.039 0.000 0.953 212 D HN 0.380 nan 8.370 nan 0.000 0.478 213 G N -0.078 108.747 108.800 0.041 0.000 2.421 213 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.188 213 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.188 213 G C 0.278 175.193 174.900 0.024 0.000 1.001 213 G CA 0.398 45.513 45.100 0.025 0.000 0.693 213 G HN 0.654 nan 8.290 nan 0.000 0.479 214 S N 0.141 115.859 115.700 0.030 0.000 2.573 214 S HA 0.415 4.885 4.470 -0.000 0.000 0.277 214 S C 0.414 175.035 174.600 0.036 0.000 1.346 214 S CA 0.892 59.108 58.200 0.027 0.000 1.034 214 S CB 1.238 64.455 63.200 0.029 0.000 0.879 214 S HN 0.822 nan 8.310 nan 0.000 0.528 215 Q N 2.906 122.721 119.800 0.024 0.000 2.294 215 Q HA 0.266 4.606 4.340 -0.000 0.000 0.257 215 Q C -1.297 174.720 176.000 0.028 0.000 0.955 215 Q CA -0.470 55.350 55.803 0.029 0.000 0.936 215 Q CB 0.482 29.227 28.738 0.012 0.000 1.188 215 Q HN 0.709 nan 8.270 nan 0.000 0.420 216 Y N 7.959 128.206 120.300 -0.088 0.000 2.569 216 Y HA 0.125 4.675 4.550 -0.000 0.000 0.332 216 Y C -1.521 174.330 175.900 -0.081 0.000 1.120 216 Y CA -1.741 56.288 58.100 -0.119 0.000 1.416 216 Y CB 0.786 39.099 38.460 -0.246 0.000 1.210 216 Y HN 0.727 nan 8.280 nan 0.000 0.528 217 P HA -0.233 nan 4.420 nan 0.000 0.218 217 P C -0.135 176.983 177.300 -0.303 0.000 1.150 217 P CA 1.492 64.352 63.100 -0.400 0.000 0.841 217 P CB 0.415 31.863 31.700 -0.420 0.000 0.784 218 L N -1.105 119.870 121.223 -0.413 0.000 2.365 218 L HA 0.408 4.748 4.340 -0.000 0.000 0.267 218 L C 0.744 177.769 176.870 0.258 0.000 1.033 218 L CA -0.874 53.969 54.840 0.004 0.000 0.802 218 L CB 1.048 43.184 42.059 0.127 0.000 1.267 218 L HN -0.170 nan 8.230 nan 0.000 0.457 219 E N -0.644 119.728 120.200 0.287 0.000 2.238 219 E HA 0.647 4.997 4.350 -0.000 0.000 0.267 219 E C -0.997 175.808 176.600 0.343 0.000 0.887 219 E CA -0.605 56.018 56.400 0.371 0.000 0.769 219 E CB 2.009 31.824 29.700 0.191 0.000 1.187 219 E HN 0.659 nan 8.360 nan 0.000 0.416 220 G N 1.916 110.829 108.800 0.188 0.000 2.730 220 G HA2 0.489 4.449 3.960 -0.000 0.000 0.289 220 G HA3 0.489 4.449 3.960 -0.000 0.000 0.289 220 G C -1.219 173.425 174.900 -0.427 0.000 1.341 220 G CA -1.064 43.821 45.100 -0.358 0.000 0.932 220 G HN 0.621 nan 8.290 nan 0.000 0.481 221 R N -0.974 119.291 120.500 -0.392 0.000 2.349 221 R HA 0.638 4.978 4.340 -0.000 0.000 0.299 221 R C -0.984 175.074 176.300 -0.403 0.000 1.027 221 R CA -0.781 55.137 56.100 -0.303 0.000 0.958 221 R CB 1.577 31.759 30.300 -0.197 0.000 1.047 221 R HN 0.344 nan 8.270 nan 0.000 0.468 222 L N 2.728 123.725 121.223 -0.376 0.000 2.321 222 L HA 0.298 4.638 4.340 -0.000 0.000 0.272 222 L C -0.644 175.836 176.870 -0.651 0.000 1.050 222 L CA -0.359 54.187 54.840 -0.490 0.000 0.893 222 L CB 0.740 42.510 42.059 -0.481 0.000 1.272 222 L HN 0.619 nan 8.230 nan 0.000 0.435 223 E N 3.232 123.157 120.200 -0.459 0.000 2.414 223 E HA -0.026 4.324 4.350 -0.000 0.000 0.263 223 E C 0.204 176.540 176.600 -0.439 0.000 1.000 223 E CA 0.432 56.625 56.400 -0.346 0.000 0.914 223 E CB 0.564 30.140 29.700 -0.206 0.000 0.948 223 E HN 0.554 nan 8.360 nan 0.000 0.444 224 F N 0.364 120.289 119.950 -0.042 0.000 2.776 224 F HA -0.003 4.524 4.527 0.000 0.000 0.300 224 F C 1.661 177.449 175.800 -0.020 0.000 1.116 224 F CA 0.000 57.984 58.000 -0.027 0.000 1.375 224 F CB 0.304 39.292 39.000 -0.021 0.000 1.109 224 F HN 0.157 nan 8.300 nan 0.000 0.585 225 S N 1.632 117.387 115.700 0.091 0.000 2.525 225 S HA 0.046 4.516 4.470 -0.000 0.000 0.285 225 S C 0.153 174.774 174.600 0.035 0.000 1.283 225 S CA -0.727 57.508 58.200 0.058 0.000 1.072 225 S CB -0.178 63.039 63.200 0.028 0.000 0.867 225 S HN 0.400 nan 8.310 nan 0.000 0.492 226 E N 3.584 123.809 120.200 0.042 0.000 2.392 226 E HA 0.192 4.542 4.350 -0.000 0.000 0.264 226 E C 0.284 176.894 176.600 0.016 0.000 1.024 226 E CA -0.451 55.967 56.400 0.030 0.000 0.903 226 E CB 0.943 30.661 29.700 0.031 0.000 0.963 226 E HN 0.248 nan 8.360 nan 0.000 0.432 227 V N 1.962 121.883 119.914 0.011 0.000 3.455 227 V HA 0.206 4.326 4.120 -0.000 0.000 0.250 227 V C -0.040 176.054 176.094 0.001 0.000 1.230 227 V CA 1.112 63.416 62.300 0.005 0.000 1.105 227 V CB 0.750 32.578 31.823 0.009 0.000 0.850 227 V HN 0.768 nan 8.190 nan 0.000 0.461 228 S N -0.797 114.906 115.700 0.004 0.000 2.543 228 S HA 0.588 5.058 4.470 -0.000 0.000 0.274 228 S C -1.455 173.149 174.600 0.007 0.000 1.149 228 S CA -0.125 58.076 58.200 0.002 0.000 0.866 228 S CB 1.806 65.004 63.200 -0.003 0.000 1.111 228 S HN 0.512 nan 8.310 nan 0.000 0.457 229 V N 1.242 121.160 119.914 0.006 0.000 2.735 229 V HA 0.676 4.796 4.120 -0.000 0.000 0.310 229 V C -0.737 175.360 176.094 0.006 0.000 1.061 229 V CA -0.778 61.526 62.300 0.008 0.000 0.913 229 V CB 1.960 33.788 31.823 0.009 0.000 1.005 229 V HN 0.877 nan 8.190 nan 0.000 0.428 230 D N 2.755 123.159 120.400 0.007 0.000 2.500 230 D HA 0.206 4.846 4.640 -0.000 0.000 0.219 230 D C 1.183 177.486 176.300 0.006 0.000 1.137 230 D CA -0.151 53.853 54.000 0.006 0.000 0.946 230 D CB 1.037 41.842 40.800 0.007 0.000 1.022 230 D HN 0.809 nan 8.370 nan 0.000 0.518 231 E N 1.342 121.545 120.200 0.004 0.000 2.253 231 E HA -0.231 4.119 4.350 -0.000 0.000 0.202 231 E C 1.739 178.342 176.600 0.004 0.000 1.014 231 E CA 1.183 57.586 56.400 0.004 0.000 0.823 231 E CB 0.014 29.715 29.700 0.003 0.000 0.736 231 E HN 0.520 nan 8.360 nan 0.000 0.478 232 G N 1.564 110.366 108.800 0.004 0.000 2.616 232 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.215 232 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.215 232 G C 1.809 176.712 174.900 0.005 0.000 1.284 232 G CA 1.530 46.632 45.100 0.004 0.000 0.823 232 G HN 0.407 nan 8.290 nan 0.000 0.569 233 T N -1.697 112.860 114.554 0.006 0.000 3.051 233 T HA 0.282 4.632 4.350 -0.000 0.000 0.269 233 T C 2.033 176.738 174.700 0.008 0.000 1.127 233 T CA 1.125 63.229 62.100 0.007 0.000 1.107 233 T CB -0.256 68.617 68.868 0.008 0.000 0.898 233 T HN 1.622 nan 8.240 nan 0.000 0.517 234 G N 0.752 109.557 108.800 0.008 0.000 2.189 234 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.267 234 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.267 234 G C 0.284 175.191 174.900 0.012 0.000 0.975 234 G CA 0.282 45.388 45.100 0.009 0.000 0.644 234 G HN 0.753 nan 8.290 nan 0.000 0.537 235 S N -0.871 114.837 115.700 0.013 0.000 2.585 235 S HA 0.564 5.034 4.470 -0.000 0.000 0.273 235 S C 0.507 175.117 174.600 0.017 0.000 1.339 235 S CA -0.062 58.147 58.200 0.016 0.000 1.028 235 S CB 2.094 65.303 63.200 0.016 0.000 0.906 235 S HN 0.685 nan 8.310 nan 0.000 0.528 236 V N 1.816 121.743 119.914 0.022 0.000 2.715 236 V HA 0.538 4.658 4.120 -0.000 0.000 0.310 236 V C -0.053 176.055 176.094 0.023 0.000 1.054 236 V CA -0.674 61.640 62.300 0.024 0.000 0.928 236 V CB 2.236 34.078 31.823 0.032 0.000 1.007 236 V HN 0.890 nan 8.190 nan 0.000 0.437 237 T N 5.327 119.892 114.554 0.019 0.000 2.809 237 T HA 0.680 5.030 4.350 -0.000 0.000 0.284 237 T C -0.380 174.326 174.700 0.010 0.000 0.992 237 T CA -0.166 61.943 62.100 0.015 0.000 0.957 237 T CB 0.814 69.689 68.868 0.012 0.000 0.942 237 T HN 0.621 nan 8.240 nan 0.000 0.439 238 I N 0.105 120.675 120.570 -0.000 0.000 2.910 238 I HA 0.783 4.953 4.170 -0.000 0.000 0.310 238 I C -0.565 175.526 176.117 -0.045 0.000 1.043 238 I CA -1.445 59.838 61.300 -0.028 0.000 1.053 238 I CB 1.803 39.770 38.000 -0.056 0.000 1.242 238 I HN 0.202 nan 8.210 nan 0.000 0.452 239 R N 2.452 122.903 120.500 -0.081 0.000 2.562 239 R HA 0.772 5.112 4.340 -0.000 0.000 0.298 239 R C -0.943 175.212 176.300 -0.242 0.000 0.961 239 R CA -0.851 55.192 56.100 -0.095 0.000 0.881 239 R CB 2.068 32.366 30.300 -0.002 0.000 1.159 239 R HN 0.901 nan 8.270 nan 0.000 0.450 240 A N 2.069 124.747 122.820 -0.236 0.000 2.325 240 A HA 0.619 4.939 4.320 -0.000 0.000 0.333 240 A C -0.485 176.841 177.584 -0.431 0.000 1.155 240 A CA -0.658 51.159 52.037 -0.366 0.000 0.814 240 A CB 1.375 20.191 19.000 -0.306 0.000 1.206 240 A HN 0.397 nan 8.150 nan 0.000 0.482 241 V N 2.623 122.214 119.914 -0.537 0.000 2.349 241 V HA 0.419 4.539 4.120 -0.000 0.000 0.284 241 V C -1.139 174.739 176.094 -0.360 0.000 1.014 241 V CA -0.147 61.912 62.300 -0.402 0.000 0.826 241 V CB 0.141 31.758 31.823 -0.344 0.000 1.009 241 V HN 0.699 nan 8.190 nan 0.000 0.431 242 F N 5.325 125.246 119.950 -0.049 0.000 2.470 242 F HA 0.658 5.185 4.527 0.000 0.000 0.329 242 F C -2.227 173.586 175.800 0.021 0.000 1.072 242 F CA -2.664 55.329 58.000 -0.012 0.000 0.989 242 F CB 1.860 40.817 39.000 -0.072 0.000 1.193 242 F HN 0.271 nan 8.300 nan 0.000 0.481 243 P HA 0.207 nan 4.420 nan 0.000 0.279 243 P C -0.923 176.513 177.300 0.226 0.000 1.239 243 P CA -0.232 62.984 63.100 0.193 0.000 0.789 243 P CB 0.626 32.426 31.700 0.168 0.000 0.933 244 N N 2.849 121.634 118.700 0.142 0.000 2.687 244 N HA 0.183 4.923 4.740 -0.000 0.000 0.275 244 N C -1.935 173.630 175.510 0.091 0.000 1.789 244 N CA -1.833 51.302 53.050 0.141 0.000 0.806 244 N CB 0.469 39.004 38.487 0.080 0.000 1.256 244 N HN 0.155 nan 8.380 nan 0.000 0.500 245 P HA 0.018 nan 4.420 nan 0.000 0.229 245 P C -0.080 177.244 177.300 0.039 0.000 1.160 245 P CA 0.885 64.011 63.100 0.044 0.000 0.777 245 P CB 0.520 32.241 31.700 0.035 0.000 0.814 246 N N -0.225 118.509 118.700 0.057 0.000 2.204 246 N HA 0.014 4.754 4.740 -0.000 0.000 0.219 246 N C 0.430 175.970 175.510 0.050 0.000 1.151 246 N CA -0.174 52.902 53.050 0.043 0.000 0.867 246 N CB -0.496 38.013 38.487 0.035 0.000 1.043 246 N HN 0.064 nan 8.380 nan 0.000 0.516 247 N N 1.746 120.480 118.700 0.056 0.000 2.693 247 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 247 N C 0.404 175.945 175.510 0.052 0.000 1.119 247 N CA 0.531 53.609 53.050 0.046 0.000 0.717 247 N CB -0.209 38.295 38.487 0.029 0.000 1.071 247 N HN 0.358 nan 8.380 nan 0.000 0.555 248 E N -0.104 120.150 120.200 0.090 0.000 2.153 248 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 248 E C 0.844 177.480 176.600 0.060 0.000 0.988 248 E CA 0.738 57.201 56.400 0.105 0.000 0.811 248 E CB 0.183 30.010 29.700 0.212 0.000 0.746 248 E HN 0.545 nan 8.360 nan 0.000 0.466 249 L N 1.654 122.887 121.223 0.016 0.000 2.289 249 L HA 0.367 4.707 4.340 -0.000 0.000 0.285 249 L C -0.033 176.816 176.870 -0.036 0.000 1.049 249 L CA -0.351 54.447 54.840 -0.070 0.000 0.804 249 L CB 0.912 42.851 42.059 -0.200 0.000 1.195 249 L HN -0.118 nan 8.230 nan 0.000 0.428 250 L N 3.993 125.191 121.223 -0.043 0.000 2.354 250 L HA 0.563 4.903 4.340 -0.000 0.000 0.264 250 L C -2.369 174.470 176.870 -0.052 0.000 1.008 250 L CA -2.161 52.660 54.840 -0.032 0.000 0.819 250 L CB 2.335 44.378 42.059 -0.026 0.000 1.339 250 L HN 0.299 nan 8.230 nan 0.000 0.420 251 P HA 0.069 nan 4.420 nan 0.000 0.266 251 P C 0.680 177.915 177.300 -0.108 0.000 1.193 251 P CA 0.930 63.992 63.100 -0.063 0.000 0.770 251 P CB 0.648 32.319 31.700 -0.048 0.000 0.836 252 G N 1.269 109.976 108.800 -0.155 0.000 2.234 252 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.235 252 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.235 252 G C 0.240 174.900 174.900 -0.401 0.000 0.997 252 G CA -0.180 44.761 45.100 -0.265 0.000 0.623 252 G HN 0.463 nan 8.290 nan 0.000 0.514 253 M N 0.799 120.249 119.600 -0.251 0.000 2.251 253 M HA 0.391 4.871 4.480 -0.000 0.000 0.343 253 M C -0.223 175.945 176.300 -0.220 0.000 1.245 253 M CA 0.392 55.567 55.300 -0.208 0.000 1.061 253 M CB 0.116 32.654 32.600 -0.103 0.000 1.723 253 M HN 0.072 nan 8.290 nan 0.000 0.449 254 F N 3.417 123.349 119.950 -0.031 0.000 2.404 254 F HA 0.464 4.991 4.527 -0.000 0.000 0.358 254 F C 0.354 176.118 175.800 -0.061 0.000 1.120 254 F CA -0.659 57.309 58.000 -0.053 0.000 1.144 254 F CB 0.401 39.381 39.000 -0.034 0.000 1.133 254 F HN 0.323 nan 8.300 nan 0.000 0.495 255 V N 0.568 120.520 119.914 0.064 0.000 3.119 255 V HA 0.693 4.813 4.120 -0.000 0.000 0.311 255 V C -1.397 174.599 176.094 -0.164 0.000 1.259 255 V CA -0.980 61.332 62.300 0.019 0.000 1.067 255 V CB 2.323 34.145 31.823 -0.003 0.000 1.123 255 V HN 0.602 nan 8.190 nan 0.000 0.463 256 H N 0.032 119.135 119.070 0.055 0.000 2.782 256 H HA 0.833 5.389 4.556 -0.000 0.000 0.347 256 H C -0.068 175.307 175.328 0.079 0.000 1.038 256 H CA 0.434 56.520 56.048 0.063 0.000 1.255 256 H CB 1.737 31.528 29.762 0.049 0.000 1.623 256 H HN 1.187 nan 8.280 nan 0.000 0.525 257 A N 3.155 126.094 122.820 0.197 0.000 2.328 257 A HA 0.400 4.720 4.320 -0.000 0.000 0.284 257 A C -0.401 177.290 177.584 0.179 0.000 1.160 257 A CA -0.669 51.495 52.037 0.213 0.000 0.818 257 A CB 0.419 19.521 19.000 0.170 0.000 1.087 257 A HN 0.775 nan 8.150 nan 0.000 0.504 258 Q N 1.525 121.429 119.800 0.174 0.000 2.325 258 Q HA 0.533 4.873 4.340 -0.000 0.000 0.262 258 Q C -1.177 174.892 176.000 0.115 0.000 0.968 258 Q CA -0.168 55.712 55.803 0.128 0.000 0.877 258 Q CB 2.277 31.080 28.738 0.109 0.000 1.253 258 Q HN 0.707 nan 8.270 nan 0.000 0.448 259 L N 2.208 123.490 121.223 0.098 0.000 2.296 259 L HA 0.431 4.771 4.340 -0.000 0.000 0.286 259 L C -0.308 176.608 176.870 0.077 0.000 1.023 259 L CA -0.442 54.453 54.840 0.093 0.000 0.812 259 L CB 1.470 43.593 42.059 0.107 0.000 1.223 259 L HN 0.739 nan 8.230 nan 0.000 0.421 260 Q N 2.301 122.144 119.800 0.072 0.000 2.349 260 Q HA 0.449 4.789 4.340 -0.000 0.000 0.254 260 Q C 0.253 176.284 176.000 0.052 0.000 0.980 260 Q CA 0.093 55.929 55.803 0.056 0.000 0.924 260 Q CB 0.778 29.547 28.738 0.051 0.000 1.209 260 Q HN 0.828 nan 8.270 nan 0.000 0.445 261 E N 1.125 121.350 120.200 0.043 0.000 2.370 261 E HA 0.507 4.857 4.350 -0.000 0.000 0.194 261 E C 1.033 177.648 176.600 0.024 0.000 1.057 261 E CA 0.424 56.844 56.400 0.034 0.000 1.011 261 E CB -0.514 29.205 29.700 0.032 0.000 1.132 261 E HN 2.365 nan 8.360 nan 0.000 0.450 262 G N -1.848 106.966 108.800 0.024 0.000 2.829 262 G HA2 0.286 4.246 3.960 -0.000 0.000 0.628 262 G HA3 0.286 4.246 3.960 -0.000 0.000 0.628 262 G C 0.226 175.135 174.900 0.016 0.000 1.412 262 G CA -0.154 44.957 45.100 0.018 0.000 0.864 262 G HN 1.525 nan 8.290 nan 0.000 0.544 263 V N -0.542 119.379 119.914 0.013 0.000 2.459 263 V HA 1.012 5.132 4.120 -0.000 0.000 0.295 263 V C 0.603 176.702 176.094 0.008 0.000 1.029 263 V CA 0.310 62.617 62.300 0.011 0.000 0.874 263 V CB 1.091 32.920 31.823 0.010 0.000 0.985 263 V HN 2.085 nan 8.190 nan 0.000 0.438 264 K N 3.187 123.591 120.400 0.007 0.000 2.276 264 K HA 0.627 4.947 4.320 -0.000 0.000 0.285 264 K C 1.010 177.613 176.600 0.005 0.000 1.062 264 K CA 0.460 56.750 56.287 0.005 0.000 0.918 264 K CB 0.378 32.882 32.500 0.005 0.000 1.055 264 K HN 1.867 nan 8.250 nan 0.000 0.477 265 Q N 0.935 120.737 119.800 0.004 0.000 1.943 265 Q HA 0.094 4.434 4.340 -0.000 0.000 0.213 265 Q C 1.318 177.320 176.000 0.003 0.000 1.017 265 Q CA 3.000 58.805 55.803 0.003 0.000 0.874 265 Q CB -1.020 27.720 28.738 0.002 0.000 0.960 265 Q HN 1.872 nan 8.270 nan 0.000 0.417 266 K N -1.329 119.073 120.400 0.003 0.000 2.616 266 K HA 0.778 5.098 4.320 -0.000 0.000 0.255 266 K C -0.672 175.929 176.600 0.002 0.000 0.995 266 K CA 0.118 56.406 56.287 0.002 0.000 0.860 266 K CB 0.911 33.413 32.500 0.002 0.000 1.264 266 K HN 1.573 nan 8.250 nan 0.000 0.451 267 A N 0.479 123.301 122.820 0.002 0.000 2.486 267 A HA 0.983 5.303 4.320 -0.000 0.000 0.289 267 A C -0.108 177.477 177.584 0.002 0.000 1.176 267 A CA -0.056 51.982 52.037 0.002 0.000 0.757 267 A CB 0.816 19.817 19.000 0.002 0.000 1.337 267 A HN 2.249 nan 8.150 nan 0.000 0.423 268 I N -0.727 119.844 120.570 0.002 0.000 2.353 268 I HA 0.713 4.883 4.170 -0.000 0.000 0.293 268 I C 0.206 176.324 176.117 0.002 0.000 0.992 268 I CA -0.239 61.062 61.300 0.002 0.000 1.268 268 I CB 0.312 38.313 38.000 0.001 0.000 1.387 268 I HN 1.665 nan 8.210 nan 0.000 0.478 269 L N 5.247 126.471 121.223 0.002 0.000 2.426 269 L HA 0.917 5.257 4.340 -0.000 0.000 0.255 269 L C 0.719 177.590 176.870 0.002 0.000 1.080 269 L CA -0.458 54.384 54.840 0.002 0.000 0.960 269 L CB -0.089 41.971 42.059 0.002 0.000 1.326 269 L HN 1.885 nan 8.230 nan 0.000 0.441 270 A N 3.404 126.225 122.820 0.002 0.000 2.396 270 A HA 0.661 4.981 4.320 -0.000 0.000 0.279 270 A C -2.118 175.467 177.584 0.002 0.000 1.165 270 A CA -1.169 50.869 52.037 0.001 0.000 0.824 270 A CB -0.497 18.504 19.000 0.001 0.000 1.100 270 A HN 0.662 nan 8.150 nan 0.000 0.516 271 P HA 0.255 nan 4.420 nan 0.000 0.266 271 P C 1.148 178.449 177.300 0.001 0.000 1.195 271 P CA 0.673 63.774 63.100 0.001 0.000 0.768 271 P CB 0.588 32.288 31.700 0.001 0.000 0.838 272 Q N 1.948 121.748 119.800 0.001 0.000 2.291 272 Q HA -0.140 4.200 4.340 -0.000 0.000 0.206 272 Q C 2.187 178.188 176.000 0.001 0.000 0.976 272 Q CA 2.224 58.028 55.803 0.001 0.000 0.875 272 Q CB -1.711 27.028 28.738 0.002 0.000 0.927 272 Q HN 0.640 nan 8.270 nan 0.000 0.450 273 Q N -0.093 119.707 119.800 0.001 0.000 2.541 273 Q HA 0.348 4.688 4.340 -0.000 0.000 0.215 273 Q C 1.618 177.618 176.000 0.001 0.000 0.977 273 Q CA 1.042 56.845 55.803 0.001 0.000 0.934 273 Q CB -0.317 28.422 28.738 0.000 0.000 0.988 273 Q HN 0.974 nan 8.270 nan 0.000 0.521 274 G N -2.018 106.783 108.800 0.001 0.000 4.658 274 G HA2 0.535 4.495 3.960 -0.000 0.000 0.279 274 G HA3 0.535 4.495 3.960 -0.000 0.000 0.279 274 G C -0.105 174.796 174.900 0.001 0.000 0.997 274 G CA 0.703 45.803 45.100 0.001 0.000 0.765 274 G HN 1.121 nan 8.290 nan 0.000 0.442 275 V N -1.117 118.797 119.914 0.001 0.000 3.007 275 V HA 1.049 5.169 4.120 -0.000 0.000 0.311 275 V C -0.157 175.937 176.094 0.001 0.000 1.120 275 V CA -0.332 61.968 62.300 0.001 0.000 0.980 275 V CB 1.814 33.638 31.823 0.001 0.000 1.033 275 V HN 0.563 nan 8.190 nan 0.000 0.429 276 T N 1.068 115.623 114.554 0.001 0.000 2.896 276 T HA 1.019 5.369 4.350 -0.000 0.000 0.297 276 T C -0.197 174.503 174.700 0.001 0.000 1.108 276 T CA -0.175 61.925 62.100 0.001 0.000 1.004 276 T CB 1.325 70.194 68.868 0.001 0.000 1.159 276 T HN 2.083 nan 8.240 nan 0.000 0.499 277 R N 1.131 121.632 120.500 0.001 0.000 2.363 277 R HA 0.738 5.078 4.340 -0.000 0.000 0.297 277 R C -0.180 176.121 176.300 0.001 0.000 1.208 277 R CA 0.135 56.236 56.100 0.002 0.000 1.121 277 R CB -1.052 29.249 30.300 0.002 0.000 1.124 277 R HN 1.260 nan 8.270 nan 0.000 0.561 278 D N -0.137 120.264 120.400 0.001 0.000 2.341 278 D HA 0.687 5.327 4.640 -0.000 0.000 0.245 278 D C 1.591 177.892 176.300 0.001 0.000 1.106 278 D CA 0.455 54.456 54.000 0.001 0.000 0.905 278 D CB 1.077 41.878 40.800 0.001 0.000 1.202 278 D HN 2.189 nan 8.370 nan 0.000 0.426 279 L N -1.759 119.464 121.223 0.001 0.000 4.429 279 L HA 0.228 4.568 4.340 -0.000 0.000 0.422 279 L C 2.078 178.949 176.870 0.001 0.000 1.149 279 L CA 2.259 57.099 54.840 0.001 0.000 0.972 279 L CB -3.052 39.008 42.059 0.001 0.000 2.059 279 L HN 2.824 nan 8.230 nan 0.000 0.870 280 K N -2.621 117.780 120.400 0.002 0.000 3.257 280 K HA 0.384 4.704 4.320 -0.000 0.000 0.270 280 K C 1.524 178.125 176.600 0.002 0.000 0.984 280 K CA 2.557 58.845 56.287 0.002 0.000 0.739 280 K CB -2.315 30.187 32.500 0.002 0.000 1.351 280 K HN 3.197 nan 8.250 nan 0.000 0.463 281 G N -2.389 106.412 108.800 0.002 0.000 4.371 281 G HA2 0.547 4.507 3.960 -0.000 0.000 0.160 281 G HA3 0.547 4.507 3.960 -0.000 0.000 0.160 281 G C 0.768 175.669 174.900 0.002 0.000 1.271 281 G CA 0.838 45.939 45.100 0.002 0.000 0.982 281 G HN 2.000 nan 8.290 nan 0.000 0.318 282 Q N 0.458 120.259 119.800 0.001 0.000 2.269 282 Q HA 0.620 4.960 4.340 -0.000 0.000 0.300 282 Q C 0.236 176.236 176.000 0.001 0.000 1.070 282 Q CA 0.710 56.514 55.803 0.001 0.000 0.957 282 Q CB 0.031 28.769 28.738 0.000 0.000 1.131 282 Q HN 2.013 nan 8.270 nan 0.000 0.377 283 A N 2.543 125.363 122.820 0.001 0.000 2.260 283 A HA 0.820 5.140 4.320 -0.000 0.000 0.308 283 A C 0.528 178.113 177.584 0.001 0.000 1.254 283 A CA 0.404 52.441 52.037 0.001 0.000 0.874 283 A CB 0.391 19.392 19.000 0.001 0.000 1.153 283 A HN 1.647 nan 8.150 nan 0.000 0.527 284 T N 0.477 115.031 114.554 0.001 0.000 2.861 284 T HA 0.801 5.151 4.350 -0.000 0.000 0.287 284 T C -0.231 174.469 174.700 0.001 0.000 1.003 284 T CA -0.035 62.066 62.100 0.001 0.000 0.977 284 T CB 1.252 70.120 68.868 0.000 0.000 0.996 284 T HN 1.815 nan 8.240 nan 0.000 0.448 285 A N 0.737 123.557 122.820 0.000 0.000 2.435 285 A HA 1.043 5.363 4.320 -0.000 0.000 0.296 285 A C -0.539 177.045 177.584 0.000 0.000 1.147 285 A CA -0.237 51.800 52.037 0.001 0.000 0.775 285 A CB 0.806 19.806 19.000 0.001 0.000 1.340 285 A HN 2.225 nan 8.150 nan 0.000 0.427 286 L N 0.142 121.365 121.223 0.000 0.000 2.372 286 L HA 0.901 5.241 4.340 -0.000 0.000 0.273 286 L C -0.205 176.665 176.870 0.000 0.000 0.989 286 L CA -0.274 54.566 54.840 0.000 0.000 0.841 286 L CB 0.181 42.240 42.059 0.000 0.000 1.225 286 L HN 1.944 nan 8.230 nan 0.000 0.414 287 V N 1.712 121.626 119.914 0.000 0.000 3.074 287 V HA 0.979 5.099 4.120 -0.000 0.000 0.314 287 V C 0.268 176.362 176.094 0.000 0.000 1.117 287 V CA -0.530 61.770 62.300 0.000 0.000 1.014 287 V CB 1.902 33.725 31.823 0.000 0.000 1.057 287 V HN 2.133 nan 8.190 nan 0.000 0.438 288 V N 2.118 122.032 119.914 0.000 0.000 2.370 288 V HA 0.743 4.863 4.120 -0.000 0.000 0.283 288 V C 0.334 176.428 176.094 0.000 0.000 1.023 288 V CA -0.243 62.057 62.300 0.000 0.000 0.857 288 V CB 0.508 32.331 31.823 0.000 0.000 0.985 288 V HN 1.578 nan 8.190 nan 0.000 0.443 289 N N 2.979 121.679 118.700 0.000 0.000 2.285 289 N HA 0.534 5.274 4.740 -0.000 0.000 0.262 289 N C 1.596 177.106 175.510 0.000 0.000 1.299 289 N CA 0.494 53.544 53.050 0.000 0.000 0.930 289 N CB 0.587 39.074 38.487 -0.000 0.000 1.157 289 N HN 1.851 nan 8.380 nan 0.000 0.532 290 A N -1.575 121.245 122.820 0.000 0.000 2.019 290 A HA 0.165 4.485 4.320 -0.000 0.000 0.219 290 A C 2.322 179.906 177.584 0.000 0.000 1.164 290 A CA 2.409 54.446 52.037 0.000 0.000 0.644 290 A CB -1.112 17.889 19.000 0.000 0.000 0.805 290 A HN 1.322 nan 8.150 nan 0.000 0.449 291 Q N -1.098 118.702 119.800 0.000 0.000 2.265 291 Q HA 0.342 4.682 4.340 -0.000 0.000 0.217 291 Q C 0.861 176.861 176.000 0.000 0.000 0.916 291 Q CA 1.622 57.425 55.803 -0.000 0.000 0.948 291 Q CB -2.236 26.502 28.738 -0.000 0.000 1.020 291 Q HN 1.919 nan 8.270 nan 0.000 0.462 292 N N -2.335 116.365 118.700 0.000 0.000 2.650 292 N HA -0.123 4.617 4.740 -0.000 0.000 0.249 292 N C 0.476 175.986 175.510 0.000 0.000 1.155 292 N CA 2.128 55.178 53.050 0.000 0.000 0.747 292 N CB -2.496 35.991 38.487 0.000 0.000 1.132 292 N HN 1.613 nan 8.380 nan 0.000 0.564 293 K N -0.642 119.758 120.400 0.000 0.000 2.164 293 K HA 1.016 5.336 4.320 -0.000 0.000 0.258 293 K C 0.455 177.055 176.600 0.000 0.000 0.951 293 K CA 0.134 56.421 56.287 0.000 0.000 0.844 293 K CB 0.979 33.479 32.500 -0.000 0.000 1.099 293 K HN 1.863 nan 8.250 nan 0.000 0.435 294 V N 0.424 120.338 119.914 0.000 0.000 2.649 294 V HA 0.750 4.870 4.120 -0.000 0.000 0.292 294 V C 0.425 176.519 176.094 0.000 0.000 1.055 294 V CA 0.260 62.560 62.300 0.000 0.000 1.023 294 V CB 0.487 32.310 31.823 0.000 0.000 0.992 294 V HN 1.240 nan 8.190 nan 0.000 0.480 295 E N 2.161 122.361 120.200 0.000 0.000 2.393 295 E HA 0.978 5.328 4.350 -0.000 0.000 0.265 295 E C -0.665 175.935 176.600 0.000 0.000 0.941 295 E CA -0.171 56.229 56.400 0.000 0.000 0.801 295 E CB 1.710 31.410 29.700 -0.000 0.000 1.313 295 E HN 2.514 nan 8.360 nan 0.000 0.435 296 L N 0.246 121.469 121.223 0.000 0.000 2.401 296 L HA 0.952 5.292 4.340 -0.000 0.000 0.263 296 L C 0.334 177.204 176.870 -0.000 0.000 1.004 296 L CA -0.228 54.612 54.840 0.000 0.000 0.881 296 L CB 0.011 42.070 42.059 0.000 0.000 1.219 296 L HN 1.313 nan 8.230 nan 0.000 0.441 297 R N 2.172 122.672 120.500 0.000 0.000 2.460 297 R HA 0.953 5.293 4.340 -0.000 0.000 0.303 297 R C -0.108 176.192 176.300 -0.000 0.000 0.968 297 R CA 0.104 56.204 56.100 -0.000 0.000 0.889 297 R CB 0.981 31.281 30.300 -0.000 0.000 1.123 297 R HN 2.342 nan 8.270 nan 0.000 0.455 298 V N 1.460 121.374 119.914 -0.000 0.000 2.408 298 V HA 0.721 4.841 4.120 -0.000 0.000 0.267 298 V C 0.882 176.976 176.094 -0.000 0.000 1.047 298 V CA -0.099 62.201 62.300 -0.000 0.000 0.937 298 V CB 0.465 32.288 31.823 -0.000 0.000 0.999 298 V HN 1.334 nan 8.190 nan 0.000 0.472 299 I N 3.650 124.220 120.570 0.000 0.000 2.783 299 I HA 0.922 5.092 4.170 -0.000 0.000 0.312 299 I C 0.618 176.735 176.117 0.000 0.000 0.988 299 I CA -0.558 60.742 61.300 0.000 0.000 1.182 299 I CB 1.024 39.024 38.000 0.001 0.000 1.368 299 I HN 1.030 nan 8.210 nan 0.000 0.511 300 K N 3.447 123.847 120.400 0.000 0.000 2.961 300 K HA 0.837 5.157 4.320 -0.000 0.000 0.187 300 K C -0.113 176.487 176.600 0.001 0.000 1.110 300 K CA 0.143 56.430 56.287 0.000 0.000 0.968 300 K CB 0.418 32.917 32.500 -0.001 0.000 1.287 300 K HN 2.398 nan 8.250 nan 0.000 0.578 301 A N 0.420 123.240 122.820 0.001 0.000 2.276 301 A HA 0.605 4.925 4.320 -0.000 0.000 0.300 301 A C 0.937 178.523 177.584 0.003 0.000 1.235 301 A CA 0.438 52.476 52.037 0.002 0.000 0.867 301 A CB -0.091 18.911 19.000 0.002 0.000 1.137 301 A HN 0.745 nan 8.150 nan 0.000 0.527 302 D N 1.781 122.183 120.400 0.003 0.000 2.856 302 D HA 0.400 5.040 4.640 -0.000 0.000 0.283 302 D C 1.394 177.698 176.300 0.007 0.000 1.051 302 D CA 1.128 55.130 54.000 0.004 0.000 0.965 302 D CB -0.375 40.428 40.800 0.004 0.000 1.201 302 D HN 1.043 nan 8.370 nan 0.000 0.474 303 R N -0.926 119.578 120.500 0.007 0.000 2.747 303 R HA 0.814 5.154 4.340 -0.000 0.000 0.278 303 R C 0.316 176.621 176.300 0.008 0.000 1.153 303 R CA 0.454 56.559 56.100 0.009 0.000 1.206 303 R CB -0.674 29.632 30.300 0.010 0.000 1.161 303 R HN 1.557 nan 8.270 nan 0.000 0.589 304 V N -1.089 118.831 119.914 0.009 0.000 2.555 304 V HA 0.654 4.774 4.120 -0.000 0.000 0.283 304 V C -0.145 175.953 176.094 0.007 0.000 1.020 304 V CA -0.193 62.111 62.300 0.007 0.000 0.883 304 V CB 1.171 32.998 31.823 0.007 0.000 1.030 304 V HN 1.563 nan 8.190 nan 0.000 0.448 305 I N 3.780 124.354 120.570 0.005 0.000 2.328 305 I HA 0.880 5.050 4.170 -0.000 0.000 0.287 305 I C 1.283 177.402 176.117 0.003 0.000 1.012 305 I CA 0.419 61.721 61.300 0.005 0.000 1.195 305 I CB 0.448 38.450 38.000 0.005 0.000 1.350 305 I HN 2.520 nan 8.210 nan 0.000 0.464 306 G N 3.297 112.097 108.800 0.001 0.000 3.729 306 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.327 306 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.327 306 G C 0.684 175.584 174.900 0.000 0.000 1.293 306 G CA 1.521 46.620 45.100 -0.000 0.000 1.011 306 G HN 2.178 nan 8.290 nan 0.000 0.673 307 D N -0.228 120.172 120.400 0.001 0.000 2.525 307 D HA 0.707 5.347 4.640 -0.000 0.000 0.231 307 D C 0.896 177.196 176.300 0.001 0.000 1.216 307 D CA 1.652 55.652 54.000 0.001 0.000 0.813 307 D CB -0.129 40.672 40.800 0.000 0.000 1.108 307 D HN 1.318 nan 8.370 nan 0.000 0.524 308 K N -1.170 119.231 120.400 0.002 0.000 2.185 308 K HA 0.788 5.108 4.320 -0.000 0.000 0.240 308 K C -0.391 176.211 176.600 0.003 0.000 0.983 308 K CA -0.119 56.170 56.287 0.002 0.000 0.873 308 K CB 0.402 32.903 32.500 0.002 0.000 1.118 308 K HN 1.159 nan 8.250 nan 0.000 0.441 309 W N -0.181 121.121 121.300 0.003 0.000 2.532 309 W HA 0.626 5.286 4.660 -0.000 0.000 0.321 309 W C 0.032 176.553 176.519 0.003 0.000 1.037 309 W CA -0.802 56.545 57.345 0.003 0.000 1.220 309 W CB -0.339 29.123 29.460 0.003 0.000 1.361 309 W HN 1.328 nan 8.180 nan 0.000 0.468 310 L N 3.011 124.236 121.223 0.004 0.000 2.536 310 L HA 0.627 4.967 4.340 -0.000 0.000 0.282 310 L C 0.444 177.316 176.870 0.003 0.000 1.147 310 L CA -0.117 54.725 54.840 0.004 0.000 0.936 310 L CB -0.570 41.492 42.059 0.005 0.000 1.279 310 L HN 1.847 nan 8.230 nan 0.000 0.461 311 V N 3.338 123.253 119.914 0.002 0.000 2.415 311 V HA 0.545 4.665 4.120 -0.000 0.000 0.267 311 V C 1.386 177.481 176.094 0.001 0.000 1.042 311 V CA 0.629 62.930 62.300 0.002 0.000 1.000 311 V CB -0.211 31.613 31.823 0.001 0.000 1.015 311 V HN 1.144 nan 8.190 nan 0.000 0.478 312 T N 2.966 117.521 114.554 0.001 0.000 2.896 312 T HA 0.469 4.819 4.350 -0.000 0.000 0.263 312 T C 0.830 175.530 174.700 -0.000 0.000 1.050 312 T CA 2.005 64.105 62.100 0.000 0.000 1.140 312 T CB -0.023 68.844 68.868 -0.001 0.000 0.877 312 T HN 1.771 nan 8.240 nan 0.000 0.457 313 E N -0.751 119.449 120.200 -0.000 0.000 2.454 313 E HA 0.545 4.895 4.350 -0.000 0.000 0.315 313 E C 0.199 176.799 176.600 -0.000 0.000 0.907 313 E CA 0.022 56.421 56.400 -0.001 0.000 0.797 313 E CB 0.442 30.141 29.700 -0.001 0.000 1.396 313 E HN 0.986 nan 8.360 nan 0.000 0.389 314 G N -0.998 107.802 108.800 -0.000 0.000 3.897 314 G HA2 0.530 4.490 3.960 -0.000 0.000 0.207 314 G HA3 0.530 4.490 3.960 -0.000 0.000 0.207 314 G C 0.281 175.181 174.900 0.000 0.000 0.872 314 G CA 0.749 45.849 45.100 -0.000 0.000 0.872 314 G HN 1.930 nan 8.290 nan 0.000 0.442 315 L N 0.296 121.519 121.223 0.000 0.000 2.482 315 L HA 0.933 5.273 4.340 -0.000 0.000 0.269 315 L C -0.044 176.826 176.870 0.000 0.000 0.967 315 L CA 0.277 55.117 54.840 0.000 0.000 0.851 315 L CB 0.195 42.255 42.059 0.000 0.000 1.242 315 L HN 0.981 nan 8.230 nan 0.000 0.404 316 N N 1.426 120.126 118.700 0.000 0.000 2.405 316 N HA 0.924 5.664 4.740 -0.000 0.000 0.269 316 N C 0.694 176.204 175.510 0.000 0.000 1.249 316 N CA -0.146 52.904 53.050 0.000 0.000 0.974 316 N CB 0.929 39.416 38.487 0.000 0.000 1.204 316 N HN 2.379 nan 8.380 nan 0.000 0.565 317 A N -1.355 121.466 122.820 0.000 0.000 2.491 317 A HA 0.572 4.892 4.320 -0.000 0.000 0.261 317 A C 1.622 179.206 177.584 0.000 0.000 1.101 317 A CA 0.886 52.924 52.037 0.001 0.000 0.772 317 A CB -0.927 18.074 19.000 0.001 0.000 1.043 317 A HN 2.396 nan 8.150 nan 0.000 0.501 318 G N 0.834 109.634 108.800 0.000 0.000 2.491 318 G HA2 0.147 4.107 3.960 -0.000 0.000 0.203 318 G HA3 0.147 4.107 3.960 -0.000 0.000 0.203 318 G C 0.539 175.439 174.900 0.000 0.000 1.052 318 G CA 0.522 45.623 45.100 0.000 0.000 0.675 318 G HN 1.665 nan 8.290 nan 0.000 0.504 319 D N 0.916 121.316 120.400 0.000 0.000 2.567 319 D HA 0.554 5.194 4.640 -0.000 0.000 0.228 319 D C 0.404 176.704 176.300 0.000 0.000 1.185 319 D CA 1.912 55.912 54.000 0.000 0.000 0.874 319 D CB -0.176 40.624 40.800 0.000 0.000 1.219 319 D HN 1.738 nan 8.370 nan 0.000 0.494 320 K N -0.587 119.813 120.400 0.000 0.000 2.293 320 K HA 0.735 5.055 4.320 -0.000 0.000 0.267 320 K C 0.058 176.658 176.600 0.000 0.000 1.010 320 K CA 0.127 56.414 56.287 0.000 0.000 0.875 320 K CB 0.582 33.083 32.500 0.000 0.000 1.106 320 K HN 1.806 nan 8.250 nan 0.000 0.450 321 I N 1.103 121.673 120.570 0.000 0.000 2.315 321 I HA 0.736 4.906 4.170 -0.000 0.000 0.291 321 I C 0.789 176.906 176.117 0.000 0.000 1.006 321 I CA -0.923 60.378 61.300 0.000 0.000 1.265 321 I CB 0.186 38.186 38.000 0.001 0.000 1.387 321 I HN 1.107 nan 8.210 nan 0.000 0.475 322 I N 4.617 125.187 120.570 0.000 0.000 2.421 322 I HA 0.685 4.855 4.170 -0.000 0.000 0.291 322 I C 1.051 177.168 176.117 0.000 0.000 1.089 322 I CA 0.439 61.739 61.300 0.000 0.000 1.354 322 I CB -0.389 37.611 38.000 0.000 0.000 1.413 322 I HN 1.211 nan 8.210 nan 0.000 0.513 323 T N 3.103 117.657 114.554 0.000 0.000 3.082 323 T HA 0.532 4.882 4.350 -0.000 0.000 0.235 323 T C 1.247 175.947 174.700 0.000 0.000 0.991 323 T CA 0.984 63.084 62.100 0.000 0.000 1.220 323 T CB -0.190 68.678 68.868 0.000 0.000 0.909 323 T HN 1.396 nan 8.240 nan 0.000 0.424 324 E N 0.931 121.131 120.200 0.000 0.000 1.986 324 E HA 0.544 4.894 4.350 -0.000 0.000 0.264 324 E C 0.699 177.299 176.600 0.000 0.000 1.023 324 E CA -0.283 56.117 56.400 0.000 0.000 0.834 324 E CB -0.492 29.209 29.700 0.000 0.000 1.111 324 E HN 1.218 nan 8.360 nan 0.000 0.417 325 G N -0.812 107.988 108.800 0.000 0.000 3.987 325 G HA2 0.185 4.145 3.960 -0.000 0.000 0.220 325 G HA3 0.185 4.145 3.960 -0.000 0.000 0.220 325 G C 1.428 176.328 174.900 0.000 0.000 0.871 325 G CA 0.426 45.526 45.100 0.000 0.000 0.881 325 G HN 1.503 nan 8.290 nan 0.000 0.674 326 L N 0.434 121.657 121.223 0.000 0.000 2.610 326 L HA 0.669 5.009 4.340 -0.000 0.000 0.232 326 L C 2.589 179.459 176.870 0.000 0.000 1.149 326 L CA 2.701 57.541 54.840 0.000 0.000 0.872 326 L CB -1.923 40.136 42.059 0.000 0.000 0.992 326 L HN 0.807 nan 8.230 nan 0.000 0.447 327 Q N -1.063 118.737 119.800 0.000 0.000 2.364 327 Q HA 0.306 4.646 4.340 -0.000 0.000 0.209 327 Q C 1.064 177.064 176.000 0.000 0.000 0.977 327 Q CA 2.146 57.950 55.803 0.000 0.000 0.885 327 Q CB -1.150 27.588 28.738 0.000 0.000 0.941 327 Q HN 2.125 nan 8.270 nan 0.000 0.464 328 F N -2.978 116.973 119.950 0.000 0.000 3.482 328 F HA 0.664 5.191 4.527 -0.000 0.000 0.383 328 F C -0.362 175.438 175.800 0.000 0.000 1.242 328 F CA -0.650 57.350 58.000 0.000 0.000 1.339 328 F CB 0.061 39.061 39.000 0.000 0.000 1.855 328 F HN 0.796 nan 8.300 nan 0.000 0.731 329 V N -0.625 119.289 119.914 0.000 0.000 3.129 329 V HA 1.127 5.247 4.120 -0.000 0.000 0.310 329 V C -0.592 175.502 176.094 0.000 0.000 1.593 329 V CA -0.244 62.056 62.300 0.000 0.000 0.995 329 V CB 0.965 32.788 31.823 0.000 0.000 1.033 329 V HN 2.625 nan 8.190 nan 0.000 0.482 330 Q N 0.420 120.220 119.800 0.000 0.000 2.666 330 Q HA 0.688 5.028 4.340 -0.000 0.000 0.276 330 Q C -3.229 172.771 176.000 0.000 0.000 0.952 330 Q CA -0.530 55.273 55.803 0.000 0.000 0.850 330 Q CB 0.793 29.531 28.738 0.000 0.000 1.512 330 Q HN 1.417 nan 8.270 nan 0.000 0.395 331 P HA 0.581 nan 4.420 nan 0.000 0.280 331 P C 0.806 178.106 177.300 0.000 0.000 1.244 331 P CA 1.093 64.193 63.100 0.000 0.000 0.784 331 P CB 1.069 32.769 31.700 0.000 0.000 0.913 332 G N 0.001 108.801 108.800 0.000 0.000 2.168 332 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.197 332 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.197 332 G C -0.128 174.771 174.900 -0.000 0.000 0.997 332 G CA -0.169 44.931 45.100 -0.000 0.000 0.658 332 G HN 0.823 nan 8.290 nan 0.000 0.513 333 V N -1.269 118.645 119.914 0.000 0.000 2.919 333 V HA 1.031 5.151 4.120 -0.000 0.000 0.316 333 V C 0.092 176.186 176.094 0.000 0.000 1.077 333 V CA 0.209 62.509 62.300 0.000 0.000 0.977 333 V CB 1.464 33.287 31.823 0.000 0.000 1.039 333 V HN 1.271 nan 8.190 nan 0.000 0.441 334 E N 0.687 120.887 120.200 0.000 0.000 2.250 334 E HA 0.998 5.348 4.350 -0.000 0.000 0.265 334 E C -0.327 176.273 176.600 0.000 0.000 1.033 334 E CA 0.058 56.458 56.400 0.000 0.000 0.888 334 E CB 1.546 31.246 29.700 0.000 0.000 1.151 334 E HN 2.663 nan 8.360 nan 0.000 0.412 335 V N -2.345 117.569 119.914 0.000 0.000 3.187 335 V HA 0.931 5.051 4.120 -0.000 0.000 0.303 335 V C -0.012 176.082 176.094 0.000 0.000 1.529 335 V CA -0.448 61.852 62.300 0.000 0.000 1.042 335 V CB 0.930 32.753 31.823 0.000 0.000 1.089 335 V HN 1.169 nan 8.190 nan 0.000 0.471 336 K N 0.270 120.670 120.400 0.000 0.000 2.123 336 K HA 0.939 5.259 4.320 -0.000 0.000 0.259 336 K C 0.102 176.702 176.600 0.000 0.000 0.960 336 K CA -0.005 56.282 56.287 0.000 0.000 0.872 336 K CB 1.030 33.530 32.500 0.000 0.000 1.079 336 K HN 2.640 nan 8.250 nan 0.000 0.440 337 T N 0.444 114.998 114.554 0.000 0.000 2.832 337 T HA 0.592 4.942 4.350 -0.000 0.000 0.313 337 T C -0.072 174.628 174.700 0.000 0.000 1.035 337 T CA 0.002 62.102 62.100 0.000 0.000 0.950 337 T CB -0.426 68.443 68.868 0.000 0.000 0.984 337 T HN 1.563 nan 8.240 nan 0.000 0.486 338 V N 4.302 124.216 119.914 0.000 0.000 2.326 338 V HA 0.676 4.796 4.120 -0.000 0.000 0.281 338 V C -2.114 173.980 176.094 0.000 0.000 1.015 338 V CA -2.244 60.056 62.300 0.000 0.000 0.823 338 V CB 0.721 32.544 31.823 0.000 0.000 1.009 338 V HN 0.640 nan 8.190 nan 0.000 0.436 339 P HA 0.000 nan 4.420 nan 0.000 0.216 339 P CA 0.000 63.100 63.100 0.000 0.000 0.800 339 P CB 0.000 31.700 31.700 0.000 0.000 0.726