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 1m3k_1_A DATA FIRST_RESID 1 DATA SEQUENCE STPSIVIASA ARTAVGSFNG AFANTPAHEL GATVISAVLE RAGVAAGEVN DATA SEQUENCE EVILGQVLPA GEGQNPARQA AMKAGVPQEA TAWGMNQLAG SGLRAVALGM DATA SEQUENCE QQIATGDASI IVAGGMESMS MAPHCAHLRG GVKMGDFKMI DTMIKDGLTD DATA SEQUENCE AFYGYHMGTT AENVAKQWQL SRDEQDAFAV ASQNKAEAAQ KDGRFKDEIV DATA SEQUENCE PFIVKGRKGD ITVDADEYIR HGATLDSMAK LRPAFDKEGT VTAGNASGLN DATA SEQUENCE DGAAAALLMS EAEASRRGIQ PLGRIVSWAT VGVDPKVMGT GPIPASRKAL DATA SEQUENCE ERAGWKIGDL DLVEANEAFA AQACAVNKDL GWDPSIVNVN GGAIAIGHPI DATA SEQUENCE GASGARILNT LLFEMKRRGA RKGLATLCIG GGMGVAMCIE SL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.609 174.600 0.014 0.000 1.055 1 S CA 0.000 58.208 58.200 0.013 0.000 1.107 1 S CB 0.000 63.207 63.200 0.012 0.000 0.593 2 T N 3.981 118.544 114.554 0.015 0.000 2.933 2 T HA 0.347 4.694 4.350 -0.005 0.000 0.306 2 T C -2.284 172.427 174.700 0.018 0.000 1.045 2 T CA -0.037 62.072 62.100 0.016 0.000 1.143 2 T CB -0.062 68.815 68.868 0.014 0.000 1.003 2 T HN 0.371 nan 8.240 nan 0.000 0.540 3 P HA 0.225 nan 4.420 nan 0.000 0.265 3 P C -1.215 176.099 177.300 0.023 0.000 1.193 3 P CA -0.117 62.996 63.100 0.022 0.000 0.765 3 P CB 0.565 32.280 31.700 0.026 0.000 0.823 4 S N 2.634 118.346 115.700 0.021 0.000 2.605 4 S HA 0.615 5.082 4.470 -0.005 0.000 0.308 4 S C -0.870 173.741 174.600 0.018 0.000 1.113 4 S CA -0.649 57.564 58.200 0.021 0.000 1.049 4 S CB -0.057 63.156 63.200 0.022 0.000 1.001 4 S HN 0.150 nan 8.310 nan 0.000 0.480 5 I N 4.886 125.466 120.570 0.017 0.000 2.441 5 I HA 0.534 4.701 4.170 -0.005 0.000 0.295 5 I C -0.086 176.035 176.117 0.007 0.000 0.994 5 I CA -0.642 60.664 61.300 0.010 0.000 1.144 5 I CB 2.071 40.074 38.000 0.005 0.000 1.314 5 I HN 0.581 nan 8.210 nan 0.000 0.445 6 V N 3.999 123.914 119.914 0.002 0.000 2.881 6 V HA 0.642 4.759 4.120 -0.005 0.000 0.316 6 V C -0.240 175.847 176.094 -0.012 0.000 1.070 6 V CA -0.818 61.481 62.300 -0.002 0.000 0.976 6 V CB 1.870 33.692 31.823 -0.000 0.000 1.038 6 V HN 0.494 nan 8.190 nan 0.000 0.446 7 I N 3.018 123.577 120.570 -0.019 0.000 2.291 7 I HA 0.459 4.626 4.170 -0.005 0.000 0.292 7 I C 1.382 177.477 176.117 -0.037 0.000 1.064 7 I CA 0.009 61.290 61.300 -0.032 0.000 1.269 7 I CB 1.355 39.329 38.000 -0.043 0.000 1.418 7 I HN 0.895 nan 8.210 nan 0.000 0.485 8 A N 4.802 127.607 122.820 -0.026 0.000 1.930 8 A HA 0.061 4.378 4.320 -0.005 0.000 0.215 8 A C 0.948 178.517 177.584 -0.025 0.000 1.176 8 A CA 1.208 53.232 52.037 -0.021 0.000 0.632 8 A CB -0.058 18.937 19.000 -0.008 0.000 0.819 8 A HN 0.704 nan 8.150 nan 0.000 0.445 9 S N -3.444 112.244 115.700 -0.021 0.000 2.567 9 S HA 0.744 5.211 4.470 -0.005 0.000 0.270 9 S C -0.775 173.838 174.600 0.021 0.000 1.152 9 S CA -0.125 58.077 58.200 0.004 0.000 0.835 9 S CB 1.148 64.373 63.200 0.041 0.000 1.115 9 S HN 1.683 nan 8.310 nan 0.000 0.459 10 A N 0.321 123.201 122.820 0.100 0.000 2.606 10 A HA 1.052 5.369 4.320 -0.005 0.000 0.293 10 A C -0.687 177.082 177.584 0.308 0.000 1.082 10 A CA -0.454 51.679 52.037 0.160 0.000 0.685 10 A CB 1.006 20.079 19.000 0.121 0.000 1.284 10 A HN 2.427 nan 8.150 nan 0.000 0.408 11 A N 0.611 123.552 122.820 0.202 0.000 2.608 11 A HA 0.901 5.218 4.320 -0.005 0.000 0.292 11 A C -0.797 176.837 177.584 0.083 0.000 1.066 11 A CA -0.273 51.849 52.037 0.141 0.000 0.676 11 A CB 1.263 20.317 19.000 0.090 0.000 1.277 11 A HN 1.887 nan 8.150 nan 0.000 0.413 12 R N -0.382 120.146 120.500 0.047 0.000 2.740 12 R HA 0.775 5.112 4.340 -0.005 0.000 0.273 12 R C -0.207 176.105 176.300 0.020 0.000 0.998 12 R CA -0.063 56.052 56.100 0.025 0.000 0.900 12 R CB 1.216 31.529 30.300 0.021 0.000 1.223 12 R HN 0.946 nan 8.270 nan 0.000 0.466 13 T N -0.472 114.088 114.554 0.010 0.000 2.813 13 T HA 0.460 4.807 4.350 -0.005 0.000 0.297 13 T C 0.900 175.642 174.700 0.071 0.000 1.036 13 T CA -0.254 61.875 62.100 0.049 0.000 1.044 13 T CB 0.812 69.662 68.868 -0.029 0.000 0.993 13 T HN 0.793 nan 8.240 nan 0.000 0.535 14 A N 1.298 124.199 122.820 0.134 0.000 2.583 14 A HA 0.426 4.743 4.320 -0.005 0.000 0.231 14 A C 0.369 178.035 177.584 0.136 0.000 1.065 14 A CA -0.531 51.563 52.037 0.095 0.000 0.760 14 A CB -0.306 18.754 19.000 0.100 0.000 1.001 14 A HN 0.895 nan 8.150 nan 0.000 0.509 15 V N 2.034 121.964 119.914 0.028 0.000 2.407 15 V HA 0.524 4.641 4.120 -0.005 0.000 0.278 15 V C 1.098 177.174 176.094 -0.029 0.000 1.037 15 V CA 0.153 62.477 62.300 0.040 0.000 0.900 15 V CB 0.944 32.762 31.823 -0.008 0.000 0.983 15 V HN 1.151 nan 8.190 nan 0.000 0.459 16 G N 3.191 111.962 108.800 -0.048 0.000 2.451 16 G HA2 0.459 4.416 3.960 -0.005 0.000 0.303 16 G HA3 0.459 4.416 3.960 -0.005 0.000 0.303 16 G C -0.050 174.790 174.900 -0.101 0.000 1.166 16 G CA -0.340 44.600 45.100 -0.266 0.000 0.884 16 G HN 0.634 nan 8.290 nan 0.000 0.514 17 S N -0.414 115.237 115.700 -0.081 0.000 2.592 17 S HA 0.249 4.716 4.470 -0.005 0.000 0.271 17 S C -0.127 174.505 174.600 0.053 0.000 1.326 17 S CA -0.399 57.802 58.200 0.002 0.000 1.024 17 S CB 0.715 63.970 63.200 0.091 0.000 0.921 17 S HN 0.404 nan 8.310 nan 0.000 0.527 18 F N 3.740 123.629 119.950 -0.102 0.000 2.590 18 F HA 0.008 4.532 4.527 -0.005 0.000 0.389 18 F C 1.073 176.859 175.800 -0.023 0.000 1.049 18 F CA -0.152 57.812 58.000 -0.060 0.000 1.199 18 F CB -0.676 38.291 39.000 -0.054 0.000 1.058 18 F HN 0.624 nan 8.300 nan 0.000 0.556 19 N N 2.789 121.235 118.700 -0.423 0.000 2.721 19 N HA -0.204 4.533 4.740 -0.005 0.000 0.249 19 N C 0.350 175.771 175.510 -0.149 0.000 1.072 19 N CA 0.923 53.766 53.050 -0.346 0.000 0.710 19 N CB -1.336 36.878 38.487 -0.455 0.000 0.993 19 N HN 0.809 nan 8.380 nan 0.000 0.547 20 G N -0.322 108.420 108.800 -0.097 0.000 3.271 20 G HA2 0.597 4.554 3.960 -0.005 0.000 0.174 20 G HA3 0.597 4.554 3.960 -0.005 0.000 0.174 20 G C 1.122 175.956 174.900 -0.111 0.000 1.385 20 G CA 0.412 45.460 45.100 -0.085 0.000 0.979 20 G HN 0.276 nan 8.290 nan 0.000 0.610 21 A N -0.649 122.040 122.820 -0.218 0.000 1.948 21 A HA 0.041 4.358 4.320 -0.005 0.000 0.220 21 A C 1.499 179.038 177.584 -0.074 0.000 1.177 21 A CA 1.641 53.511 52.037 -0.279 0.000 0.636 21 A CB -0.481 18.150 19.000 -0.615 0.000 0.815 21 A HN 0.347 nan 8.150 nan 0.000 0.449 22 F N -1.144 118.783 119.950 -0.038 0.000 2.708 22 F HA 0.507 5.031 4.527 -0.005 0.000 0.300 22 F C 1.936 177.691 175.800 -0.075 0.000 1.118 22 F CA -0.904 57.053 58.000 -0.071 0.000 1.307 22 F CB -0.924 37.987 39.000 -0.147 0.000 0.986 22 F HN 0.222 nan 8.300 nan 0.000 0.522 23 A N 0.399 123.263 122.820 0.073 0.000 1.948 23 A HA -0.206 4.111 4.320 -0.005 0.000 0.220 23 A C 1.754 179.332 177.584 -0.010 0.000 1.177 23 A CA 1.878 53.903 52.037 -0.019 0.000 0.636 23 A CB -0.353 18.609 19.000 -0.064 0.000 0.815 23 A HN 0.349 nan 8.150 nan 0.000 0.449 24 N N -0.486 118.229 118.700 0.025 0.000 2.351 24 N HA 0.094 4.831 4.740 -0.005 0.000 0.254 24 N C -0.983 174.537 175.510 0.017 0.000 1.241 24 N CA 0.134 53.193 53.050 0.015 0.000 0.883 24 N CB 0.870 39.366 38.487 0.016 0.000 1.202 24 N HN 0.189 nan 8.380 nan 0.000 0.512 25 T N 2.571 117.130 114.554 0.008 0.000 2.770 25 T HA 0.338 4.685 4.350 -0.005 0.000 0.297 25 T C -2.534 172.086 174.700 -0.133 0.000 0.997 25 T CA -1.344 60.722 62.100 -0.057 0.000 0.949 25 T CB 2.067 70.863 68.868 -0.120 0.000 0.941 25 T HN -0.036 nan 8.240 nan 0.000 0.457 26 P HA 0.152 nan 4.420 nan 0.000 0.266 26 P C 0.672 177.833 177.300 -0.233 0.000 1.195 26 P CA -0.164 62.840 63.100 -0.160 0.000 0.768 26 P CB 0.509 32.081 31.700 -0.215 0.000 0.838 27 A N 3.619 126.364 122.820 -0.125 0.000 1.948 27 A HA -0.256 4.061 4.320 -0.005 0.000 0.220 27 A C 1.958 179.471 177.584 -0.118 0.000 1.177 27 A CA 1.907 53.866 52.037 -0.130 0.000 0.636 27 A CB -1.713 17.256 19.000 -0.052 0.000 0.815 27 A HN 0.815 nan 8.150 nan 0.000 0.449 28 H N -0.939 118.087 119.070 -0.073 0.000 2.489 28 H HA -0.019 4.534 4.556 -0.005 0.000 0.293 28 H C 1.489 176.794 175.328 -0.038 0.000 1.066 28 H CA 1.353 57.370 56.048 -0.052 0.000 1.305 28 H CB -0.306 29.440 29.762 -0.027 0.000 1.386 28 H HN 0.653 nan 8.280 nan 0.000 0.551 29 E N 1.056 120.997 120.200 -0.432 0.000 2.072 29 E HA -0.050 4.297 4.350 -0.005 0.000 0.190 29 E C 2.620 179.188 176.600 -0.053 0.000 0.982 29 E CA 0.879 57.170 56.400 -0.180 0.000 0.803 29 E CB 0.099 29.716 29.700 -0.137 0.000 0.755 29 E HN 0.428 nan 8.360 nan 0.000 0.453 30 L N 0.491 121.504 121.223 -0.351 0.000 2.042 30 L HA -0.126 4.211 4.340 -0.005 0.000 0.210 30 L C 2.611 179.378 176.870 -0.171 0.000 1.076 30 L CA 1.352 55.903 54.840 -0.481 0.000 0.749 30 L CB -0.793 40.856 42.059 -0.683 0.000 0.893 30 L HN 0.212 nan 8.230 nan 0.000 0.432 31 G N -0.388 108.347 108.800 -0.107 0.000 2.402 31 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.216 31 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.216 31 G C 1.801 176.703 174.900 0.003 0.000 1.162 31 G CA 0.770 45.844 45.100 -0.044 0.000 0.777 31 G HN 0.454 nan 8.290 nan 0.000 0.539 32 A N 0.307 123.149 122.820 0.037 0.000 1.902 32 A HA -0.023 4.294 4.320 -0.005 0.000 0.217 32 A C 2.518 180.135 177.584 0.055 0.000 1.181 32 A CA 2.445 54.515 52.037 0.055 0.000 0.623 32 A CB -0.967 18.082 19.000 0.082 0.000 0.818 32 A HN 0.288 nan 8.150 nan 0.000 0.443 33 T N -0.228 114.381 114.554 0.091 0.000 2.746 33 T HA -0.124 4.223 4.350 -0.005 0.000 0.267 33 T C 1.885 176.622 174.700 0.062 0.000 1.039 33 T CA 1.616 63.775 62.100 0.098 0.000 1.142 33 T CB -0.438 68.573 68.868 0.239 0.000 0.866 33 T HN 0.175 nan 8.240 nan 0.000 0.444 34 V N 1.409 121.348 119.914 0.041 0.000 2.332 34 V HA -0.159 3.958 4.120 -0.005 0.000 0.248 34 V C 2.360 178.466 176.094 0.020 0.000 1.055 34 V CA 1.470 63.784 62.300 0.024 0.000 1.038 34 V CB -0.674 31.150 31.823 0.001 0.000 0.651 34 V HN 0.492 nan 8.190 nan 0.000 0.450 35 I N -0.022 120.556 120.570 0.013 0.000 2.163 35 I HA -0.251 3.916 4.170 -0.005 0.000 0.243 35 I C 2.631 178.757 176.117 0.016 0.000 1.085 35 I CA 1.761 63.066 61.300 0.008 0.000 1.347 35 I CB -0.511 37.491 38.000 0.003 0.000 1.044 35 I HN 0.235 nan 8.210 nan 0.000 0.408 36 S N 0.539 116.252 115.700 0.021 0.000 2.383 36 S HA -0.214 4.253 4.470 -0.005 0.000 0.229 36 S C 2.198 176.812 174.600 0.024 0.000 1.030 36 S CA 1.466 59.678 58.200 0.020 0.000 1.002 36 S CB -0.366 62.845 63.200 0.018 0.000 0.829 36 S HN 0.566 nan 8.310 nan 0.000 0.467 37 A N 1.294 124.133 122.820 0.031 0.000 1.873 37 A HA -0.045 4.272 4.320 -0.005 0.000 0.215 37 A C 2.452 180.063 177.584 0.046 0.000 1.186 37 A CA 1.645 53.705 52.037 0.038 0.000 0.616 37 A CB -1.060 17.967 19.000 0.045 0.000 0.823 37 A HN 0.548 nan 8.150 nan 0.000 0.442 38 V N -2.298 117.642 119.914 0.043 0.000 2.407 38 V HA -0.176 3.941 4.120 -0.005 0.000 0.248 38 V C 2.166 178.280 176.094 0.034 0.000 1.055 38 V CA 1.781 64.108 62.300 0.046 0.000 1.049 38 V CB -0.983 30.861 31.823 0.035 0.000 0.662 38 V HN 0.255 nan 8.190 nan 0.000 0.455 39 L N 0.729 121.966 121.223 0.024 0.000 2.005 39 L HA -0.067 4.270 4.340 -0.005 0.000 0.207 39 L C 2.789 179.673 176.870 0.023 0.000 1.072 39 L CA 2.127 56.979 54.840 0.019 0.000 0.744 39 L CB -1.547 40.520 42.059 0.014 0.000 0.895 39 L HN 0.458 nan 8.230 nan 0.000 0.433 40 E N -0.815 119.401 120.200 0.025 0.000 2.085 40 E HA -0.223 4.124 4.350 -0.005 0.000 0.194 40 E C 2.292 178.912 176.600 0.033 0.000 0.994 40 E CA 1.107 57.522 56.400 0.026 0.000 0.801 40 E CB -0.050 29.664 29.700 0.024 0.000 0.743 40 E HN 0.406 nan 8.360 nan 0.000 0.453 41 R N -0.026 120.501 120.500 0.045 0.000 2.115 41 R HA 0.009 4.346 4.340 -0.005 0.000 0.226 41 R C 2.046 178.375 176.300 0.049 0.000 1.100 41 R CA 0.967 57.104 56.100 0.060 0.000 0.980 41 R CB 0.016 30.373 30.300 0.095 0.000 0.875 41 R HN 0.057 nan 8.270 nan 0.000 0.445 42 A N -0.089 122.753 122.820 0.037 0.000 2.178 42 A HA 0.225 4.543 4.320 -0.005 0.000 0.211 42 A C 1.363 178.959 177.584 0.020 0.000 1.157 42 A CA 0.665 52.717 52.037 0.025 0.000 0.780 42 A CB 0.027 19.038 19.000 0.019 0.000 0.828 42 A HN 0.392 nan 8.150 nan 0.000 0.476 43 G N -1.088 107.724 108.800 0.021 0.000 2.176 43 G HA2 -0.157 3.800 3.960 -0.005 0.000 0.252 43 G HA3 -0.157 3.800 3.960 -0.005 0.000 0.252 43 G C -0.018 174.890 174.900 0.013 0.000 1.024 43 G CA 0.281 45.391 45.100 0.016 0.000 0.755 43 G HN 0.845 nan 8.290 nan 0.000 0.507 44 V N 0.244 120.166 119.914 0.013 0.000 2.513 44 V HA 0.823 4.940 4.120 -0.005 0.000 0.299 44 V C 0.734 176.834 176.094 0.010 0.000 1.035 44 V CA -0.368 61.938 62.300 0.010 0.000 0.889 44 V CB 1.724 33.553 31.823 0.009 0.000 0.988 44 V HN 1.078 nan 8.190 nan 0.000 0.440 45 A N 3.308 126.133 122.820 0.008 0.000 2.316 45 A HA 0.712 5.030 4.320 -0.005 0.000 0.284 45 A C 1.428 179.016 177.584 0.007 0.000 1.115 45 A CA 0.234 52.276 52.037 0.008 0.000 0.812 45 A CB 0.922 19.926 19.000 0.007 0.000 1.064 45 A HN 1.346 nan 8.150 nan 0.000 0.489 46 A N 2.136 124.960 122.820 0.007 0.000 1.986 46 A HA -0.029 4.289 4.320 -0.005 0.000 0.220 46 A C 2.175 179.763 177.584 0.007 0.000 1.171 46 A CA 2.404 54.445 52.037 0.007 0.000 0.640 46 A CB -1.214 17.790 19.000 0.007 0.000 0.811 46 A HN 1.537 nan 8.150 nan 0.000 0.451 47 G N -0.514 108.290 108.800 0.007 0.000 2.462 47 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.220 47 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.220 47 G C 1.276 176.180 174.900 0.007 0.000 1.121 47 G CA 0.982 46.087 45.100 0.007 0.000 0.758 47 G HN 0.730 nan 8.290 nan 0.000 0.559 48 E N -0.430 119.774 120.200 0.007 0.000 2.478 48 E HA 0.125 4.472 4.350 -0.005 0.000 0.194 48 E C 0.220 176.825 176.600 0.007 0.000 1.045 48 E CA -0.401 56.003 56.400 0.007 0.000 0.868 48 E CB 0.558 30.262 29.700 0.007 0.000 0.885 48 E HN 0.209 nan 8.360 nan 0.000 0.505 49 V N 2.126 122.044 119.914 0.007 0.000 2.614 49 V HA -0.010 4.107 4.120 -0.005 0.000 0.291 49 V C 0.725 176.825 176.094 0.011 0.000 1.049 49 V CA 0.235 62.539 62.300 0.006 0.000 1.038 49 V CB 1.244 33.068 31.823 0.001 0.000 0.980 49 V HN 0.173 nan 8.190 nan 0.000 0.481 50 N N 2.563 121.271 118.700 0.014 0.000 2.387 50 N HA 0.114 4.851 4.740 -0.005 0.000 0.176 50 N C 0.312 175.843 175.510 0.036 0.000 1.022 50 N CA 0.232 53.296 53.050 0.024 0.000 0.883 50 N CB 0.594 39.097 38.487 0.027 0.000 1.019 50 N HN 0.798 nan 8.380 nan 0.000 0.435 51 E N -0.014 120.203 120.200 0.029 0.000 2.372 51 E HA 0.383 4.730 4.350 -0.005 0.000 0.279 51 E C -1.886 174.699 176.600 -0.025 0.000 0.946 51 E CA -0.564 55.860 56.400 0.039 0.000 0.769 51 E CB 2.117 31.881 29.700 0.108 0.000 1.230 51 E HN -0.269 nan 8.360 nan 0.000 0.442 52 V N 4.624 124.502 119.914 -0.060 0.000 2.448 52 V HA 0.512 4.629 4.120 -0.005 0.000 0.295 52 V C -0.374 175.535 176.094 -0.309 0.000 1.025 52 V CA -0.540 61.678 62.300 -0.137 0.000 0.859 52 V CB 1.419 33.190 31.823 -0.087 0.000 0.988 52 V HN 0.539 nan 8.190 nan 0.000 0.431 53 I N 6.174 126.492 120.570 -0.419 0.000 2.439 53 I HA 0.504 4.671 4.170 -0.005 0.000 0.285 53 I C -0.960 174.878 176.117 -0.465 0.000 1.021 53 I CA -0.309 60.546 61.300 -0.741 0.000 1.091 53 I CB 1.663 39.086 38.000 -0.961 0.000 1.242 53 I HN 0.325 nan 8.210 nan 0.000 0.439 54 L N 5.566 126.557 121.223 -0.387 0.000 2.376 54 L HA 0.593 4.930 4.340 -0.005 0.000 0.275 54 L C 0.587 177.353 176.870 -0.172 0.000 0.987 54 L CA -0.642 54.067 54.840 -0.217 0.000 0.828 54 L CB 1.985 43.961 42.059 -0.139 0.000 1.249 54 L HN 0.660 nan 8.230 nan 0.000 0.409 55 G N 2.041 110.759 108.800 -0.136 0.000 2.483 55 G HA2 0.403 4.360 3.960 -0.005 0.000 0.248 55 G HA3 0.403 4.360 3.960 -0.005 0.000 0.248 55 G C -0.798 174.069 174.900 -0.055 0.000 1.248 55 G CA 0.032 45.084 45.100 -0.081 0.000 0.838 55 G HN 0.641 nan 8.290 nan 0.000 0.566 56 Q N 1.228 121.009 119.800 -0.031 0.000 2.429 56 Q HA 0.231 4.568 4.340 -0.005 0.000 0.247 56 Q C -0.591 175.401 176.000 -0.015 0.000 0.915 56 Q CA -0.722 55.066 55.803 -0.026 0.000 0.971 56 Q CB 1.757 30.483 28.738 -0.020 0.000 1.468 56 Q HN 0.296 nan 8.270 nan 0.000 0.439 57 V N 4.014 123.913 119.914 -0.024 0.000 2.992 57 V HA 0.097 4.214 4.120 -0.005 0.000 0.250 57 V C 0.663 176.746 176.094 -0.018 0.000 1.090 57 V CA 0.796 63.083 62.300 -0.022 0.000 1.101 57 V CB 0.230 32.030 31.823 -0.040 0.000 0.743 57 V HN 0.685 nan 8.190 nan 0.000 0.468 58 L N 2.082 123.295 121.223 -0.017 0.000 2.732 58 L HA 0.314 4.651 4.340 -0.005 0.000 0.246 58 L C -1.726 175.146 176.870 0.004 0.000 1.407 58 L CA -0.592 54.242 54.840 -0.009 0.000 0.861 58 L CB 1.346 43.398 42.059 -0.013 0.000 1.161 58 L HN 0.153 nan 8.230 nan 0.000 0.510 59 P HA 0.055 nan 4.420 nan 0.000 0.255 59 P C 0.660 177.974 177.300 0.023 0.000 1.248 59 P CA 0.072 63.182 63.100 0.018 0.000 0.807 59 P CB 0.441 32.151 31.700 0.017 0.000 1.150 60 A N 0.804 123.637 122.820 0.021 0.000 2.566 60 A HA 0.367 4.684 4.320 -0.005 0.000 0.245 60 A C 1.584 179.188 177.584 0.033 0.000 1.056 60 A CA 0.920 52.972 52.037 0.026 0.000 0.757 60 A CB -1.231 17.784 19.000 0.025 0.000 0.979 60 A HN 0.396 nan 8.150 nan 0.000 0.508 61 G N 1.600 110.420 108.800 0.034 0.000 2.199 61 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.254 61 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.254 61 G C 0.716 175.641 174.900 0.041 0.000 0.982 61 G CA 0.777 45.899 45.100 0.038 0.000 0.632 61 G HN 0.892 nan 8.290 nan 0.000 0.529 62 E N 0.467 120.692 120.200 0.043 0.000 2.481 62 E HA 0.413 4.760 4.350 -0.005 0.000 0.195 62 E C 1.461 178.081 176.600 0.034 0.000 1.047 62 E CA 1.059 57.495 56.400 0.060 0.000 0.867 62 E CB -0.156 29.591 29.700 0.078 0.000 0.858 62 E HN 1.728 nan 8.360 nan 0.000 0.513 63 G N 0.764 109.574 108.800 0.017 0.000 2.710 63 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.668 63 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.668 63 G C -0.808 174.083 174.900 -0.015 0.000 1.320 63 G CA -0.545 44.553 45.100 -0.004 0.000 0.860 63 G HN 0.249 nan 8.290 nan 0.000 0.538 64 Q N 0.380 120.167 119.800 -0.021 0.000 2.247 64 Q HA 0.178 4.515 4.340 -0.005 0.000 0.288 64 Q C 1.049 177.032 176.000 -0.028 0.000 1.079 64 Q CA 0.741 56.534 55.803 -0.018 0.000 0.932 64 Q CB 0.157 28.886 28.738 -0.016 0.000 1.133 64 Q HN 0.932 nan 8.270 nan 0.000 0.377 65 N N 3.735 122.431 118.700 -0.007 0.000 2.629 65 N HA -0.169 4.568 4.740 -0.005 0.000 0.278 65 N C -2.333 173.161 175.510 -0.026 0.000 1.102 65 N CA 0.016 53.069 53.050 0.004 0.000 0.759 65 N CB -0.135 38.366 38.487 0.022 0.000 0.911 65 N HN 0.408 nan 8.380 nan 0.000 0.553 66 P HA -0.161 nan 4.420 nan 0.000 0.218 66 P C 1.140 178.418 177.300 -0.037 0.000 1.146 66 P CA 2.054 65.122 63.100 -0.054 0.000 0.820 66 P CB 0.001 31.707 31.700 0.011 0.000 0.778 67 A N -0.177 122.632 122.820 -0.019 0.000 1.902 67 A HA -0.235 4.082 4.320 -0.005 0.000 0.217 67 A C 2.401 179.969 177.584 -0.026 0.000 1.181 67 A CA 2.004 54.024 52.037 -0.029 0.000 0.623 67 A CB -1.081 17.892 19.000 -0.044 0.000 0.818 67 A HN 0.025 nan 8.150 nan 0.000 0.443 68 R N 0.096 120.586 120.500 -0.017 0.000 2.096 68 R HA -0.118 4.219 4.340 -0.005 0.000 0.235 68 R C 2.209 178.481 176.300 -0.047 0.000 1.127 68 R CA 2.039 58.128 56.100 -0.017 0.000 0.968 68 R CB -0.628 29.669 30.300 -0.005 0.000 0.861 68 R HN 0.710 nan 8.270 nan 0.000 0.440 69 Q N -0.643 119.094 119.800 -0.106 0.000 2.096 69 Q HA -0.125 4.212 4.340 -0.005 0.000 0.204 69 Q C 2.109 178.069 176.000 -0.066 0.000 0.982 69 Q CA 1.791 57.481 55.803 -0.189 0.000 0.850 69 Q CB -0.249 28.160 28.738 -0.548 0.000 0.901 69 Q HN 0.472 nan 8.270 nan 0.000 0.422 70 A N 1.151 123.974 122.820 0.004 0.000 1.898 70 A HA -0.087 4.230 4.320 -0.005 0.000 0.216 70 A C 2.324 179.930 177.584 0.037 0.000 1.181 70 A CA 1.506 53.591 52.037 0.080 0.000 0.620 70 A CB -0.786 18.251 19.000 0.063 0.000 0.819 70 A HN 0.392 nan 8.150 nan 0.000 0.442 71 A N -0.593 122.232 122.820 0.007 0.000 1.865 71 A HA -0.156 4.161 4.320 -0.005 0.000 0.217 71 A C 2.213 179.803 177.584 0.009 0.000 1.191 71 A CA 2.040 54.079 52.037 0.003 0.000 0.623 71 A CB -0.534 18.463 19.000 -0.005 0.000 0.826 71 A HN 0.429 nan 8.150 nan 0.000 0.444 72 M N -0.804 118.799 119.600 0.004 0.000 2.149 72 M HA -0.141 4.336 4.480 -0.005 0.000 0.261 72 M C 2.104 178.415 176.300 0.018 0.000 1.064 72 M CA 2.021 57.324 55.300 0.005 0.000 1.102 72 M CB -0.969 31.627 32.600 -0.007 0.000 1.369 72 M HN 0.458 nan 8.290 nan 0.000 0.408 73 K N 0.750 121.171 120.400 0.035 0.000 2.148 73 K HA -0.007 4.310 4.320 -0.005 0.000 0.204 73 K C 1.663 178.285 176.600 0.037 0.000 1.050 73 K CA 1.519 57.837 56.287 0.052 0.000 0.942 73 K CB -0.263 32.302 32.500 0.108 0.000 0.724 73 K HN 0.241 nan 8.250 nan 0.000 0.446 74 A N -0.700 122.139 122.820 0.032 0.000 2.238 74 A HA 0.287 4.604 4.320 -0.005 0.000 0.208 74 A C 1.370 178.963 177.584 0.015 0.000 1.177 74 A CA 0.719 52.770 52.037 0.023 0.000 0.804 74 A CB -0.505 18.508 19.000 0.021 0.000 0.823 74 A HN 0.524 nan 8.150 nan 0.000 0.482 75 G N -1.562 107.246 108.800 0.013 0.000 2.141 75 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.231 75 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.231 75 G C 0.159 175.064 174.900 0.008 0.000 0.984 75 G CA 0.023 45.129 45.100 0.010 0.000 0.660 75 G HN 0.728 nan 8.290 nan 0.000 0.525 76 V N 3.295 123.214 119.914 0.008 0.000 2.585 76 V HA 0.347 4.464 4.120 -0.005 0.000 0.296 76 V C -0.519 175.580 176.094 0.008 0.000 1.035 76 V CA -0.553 61.751 62.300 0.007 0.000 1.084 76 V CB 1.029 32.855 31.823 0.005 0.000 0.953 76 V HN 0.347 nan 8.190 nan 0.000 0.483 77 P HA 0.088 nan 4.420 nan 0.000 0.274 77 P C 0.414 177.720 177.300 0.009 0.000 1.246 77 P CA -0.437 62.668 63.100 0.008 0.000 0.795 77 P CB 0.642 32.347 31.700 0.008 0.000 1.006 78 Q N 0.547 120.352 119.800 0.008 0.000 2.291 78 Q HA -0.193 4.144 4.340 -0.005 0.000 0.206 78 Q C 0.791 176.798 176.000 0.011 0.000 0.976 78 Q CA 1.641 57.449 55.803 0.008 0.000 0.875 78 Q CB -0.494 28.247 28.738 0.006 0.000 0.927 78 Q HN 0.366 nan 8.270 nan 0.000 0.450 79 E N 1.381 121.587 120.200 0.011 0.000 2.347 79 E HA 0.117 4.464 4.350 -0.005 0.000 0.196 79 E C 0.519 177.130 176.600 0.018 0.000 1.008 79 E CA 0.757 57.165 56.400 0.013 0.000 0.852 79 E CB 0.023 29.730 29.700 0.011 0.000 0.783 79 E HN 0.528 nan 8.360 nan 0.000 0.505 80 A N 0.579 123.411 122.820 0.020 0.000 2.267 80 A HA 0.539 4.856 4.320 -0.005 0.000 0.271 80 A C 0.638 178.245 177.584 0.039 0.000 1.131 80 A CA -0.008 52.046 52.037 0.028 0.000 0.818 80 A CB 0.277 19.291 19.000 0.023 0.000 1.118 80 A HN 0.190 nan 8.150 nan 0.000 0.501 81 T N -3.264 111.326 114.554 0.061 0.000 2.888 81 T HA 0.835 5.182 4.350 -0.005 0.000 0.288 81 T C -0.525 174.245 174.700 0.117 0.000 1.063 81 T CA -0.163 61.992 62.100 0.092 0.000 1.010 81 T CB 1.703 70.641 68.868 0.117 0.000 1.214 81 T HN 2.153 nan 8.240 nan 0.000 0.533 82 A N 0.890 123.812 122.820 0.170 0.000 2.577 82 A HA 0.723 5.040 4.320 -0.005 0.000 0.297 82 A C -1.762 175.979 177.584 0.261 0.000 1.060 82 A CA -1.080 51.031 52.037 0.123 0.000 0.697 82 A CB 1.216 20.240 19.000 0.040 0.000 1.281 82 A HN 1.158 nan 8.150 nan 0.000 0.402 83 W N 0.960 122.248 121.300 -0.020 0.000 3.074 83 W HA 0.749 5.408 4.660 -0.002 0.000 0.332 83 W C -0.299 176.208 176.519 -0.020 0.000 1.253 83 W CA -0.915 56.418 57.345 -0.020 0.000 1.180 83 W CB 0.986 30.434 29.460 -0.020 0.000 1.445 83 W HN 1.294 nan 8.180 nan 0.000 0.573 84 G N 1.225 110.157 108.800 0.220 0.000 2.454 84 G HA2 0.806 4.763 3.960 -0.005 0.000 0.329 84 G HA3 0.806 4.763 3.960 -0.005 0.000 0.329 84 G C -1.203 173.815 174.900 0.196 0.000 1.177 84 G CA -1.020 44.128 45.100 0.079 0.000 0.951 84 G HN 0.562 nan 8.290 nan 0.000 0.485 85 M N -0.289 119.359 119.600 0.080 0.000 2.569 85 M HA 0.662 5.139 4.480 -0.005 0.000 0.279 85 M C -1.374 174.962 176.300 0.060 0.000 1.253 85 M CA -1.277 54.105 55.300 0.135 0.000 0.867 85 M CB 2.262 35.001 32.600 0.232 0.000 1.727 85 M HN 0.348 nan 8.290 nan 0.000 0.467 86 N N 0.709 119.451 118.700 0.070 0.000 2.581 86 N HA 0.332 5.069 4.740 -0.005 0.000 0.279 86 N C -1.841 173.700 175.510 0.052 0.000 1.124 86 N CA -0.125 52.951 53.050 0.043 0.000 0.833 86 N CB 1.648 40.154 38.487 0.033 0.000 1.338 86 N HN 0.903 nan 8.380 nan 0.000 0.533 87 Q N 5.372 125.201 119.800 0.049 0.000 2.324 87 Q HA 0.341 4.678 4.340 -0.005 0.000 0.373 87 Q C 0.277 176.310 176.000 0.055 0.000 0.909 87 Q CA -0.351 55.489 55.803 0.061 0.000 1.135 87 Q CB -0.062 28.720 28.738 0.074 0.000 1.313 87 Q HN 0.803 nan 8.270 nan 0.000 0.417 88 L N -1.025 120.220 121.223 0.037 0.000 5.704 88 L HA -0.454 3.883 4.340 -0.005 0.000 0.053 88 L C 1.412 178.301 176.870 0.031 0.000 2.571 88 L CA 1.509 56.365 54.840 0.026 0.000 1.641 88 L CB -1.520 40.561 42.059 0.036 0.000 2.792 88 L HN 0.460 nan 8.230 nan 0.000 0.961 89 A N 0.092 122.951 122.820 0.064 0.000 2.121 89 A HA 0.086 4.403 4.320 -0.005 0.000 0.218 89 A C 1.907 179.553 177.584 0.104 0.000 1.154 89 A CA 1.849 53.955 52.037 0.115 0.000 0.679 89 A CB -0.955 18.185 19.000 0.233 0.000 0.795 89 A HN 0.873 nan 8.150 nan 0.000 0.458 90 G N -0.905 107.946 108.800 0.086 0.000 2.598 90 G HA2 0.018 3.975 3.960 -0.005 0.000 0.215 90 G HA3 0.018 3.975 3.960 -0.005 0.000 0.215 90 G C 1.535 176.464 174.900 0.050 0.000 1.131 90 G CA 0.958 46.105 45.100 0.079 0.000 0.785 90 G HN 0.475 nan 8.290 nan 0.000 0.539 91 S N 0.801 116.520 115.700 0.032 0.000 2.356 91 S HA -0.085 4.382 4.470 -0.005 0.000 0.223 91 S C 2.518 177.102 174.600 -0.027 0.000 1.032 91 S CA 1.212 59.413 58.200 0.003 0.000 1.005 91 S CB -0.503 62.693 63.200 -0.007 0.000 0.867 91 S HN 0.483 nan 8.310 nan 0.000 0.449 92 G N 1.088 109.877 108.800 -0.019 0.000 2.422 92 G HA2 -0.094 3.863 3.960 -0.005 0.000 0.218 92 G HA3 -0.094 3.863 3.960 -0.005 0.000 0.218 92 G C 1.353 176.229 174.900 -0.039 0.000 1.140 92 G CA 0.490 45.568 45.100 -0.037 0.000 0.775 92 G HN 0.378 nan 8.290 nan 0.000 0.545 93 L N 0.406 121.622 121.223 -0.013 0.000 2.095 93 L HA 0.257 4.594 4.340 -0.005 0.000 0.204 93 L C 2.647 179.479 176.870 -0.064 0.000 1.080 93 L CA 1.469 56.301 54.840 -0.013 0.000 0.759 93 L CB -0.446 41.634 42.059 0.035 0.000 0.914 93 L HN 0.178 nan 8.230 nan 0.000 0.439 94 R N 0.171 120.636 120.500 -0.059 0.000 2.092 94 R HA -0.008 4.329 4.340 -0.005 0.000 0.231 94 R C 2.109 178.293 176.300 -0.194 0.000 1.119 94 R CA 1.559 57.585 56.100 -0.123 0.000 0.970 94 R CB -0.837 29.442 30.300 -0.035 0.000 0.864 94 R HN 0.401 nan 8.270 nan 0.000 0.440 95 A N -0.039 122.686 122.820 -0.158 0.000 1.908 95 A HA -0.113 4.204 4.320 -0.005 0.000 0.218 95 A C 2.287 179.738 177.584 -0.222 0.000 1.181 95 A CA 1.819 53.725 52.037 -0.219 0.000 0.627 95 A CB -0.781 18.076 19.000 -0.238 0.000 0.818 95 A HN 0.181 nan 8.150 nan 0.000 0.445 96 V N -0.074 119.732 119.914 -0.180 0.000 2.282 96 V HA -0.309 3.808 4.120 -0.005 0.000 0.249 96 V C 3.037 178.994 176.094 -0.228 0.000 1.057 96 V CA 2.123 64.324 62.300 -0.166 0.000 1.032 96 V CB -1.394 30.363 31.823 -0.108 0.000 0.645 96 V HN 0.629 nan 8.190 nan 0.000 0.447 97 A N -0.424 122.182 122.820 -0.357 0.000 1.933 97 A HA -0.133 4.184 4.320 -0.005 0.000 0.218 97 A C 2.234 179.511 177.584 -0.511 0.000 1.175 97 A CA 1.736 53.383 52.037 -0.649 0.000 0.628 97 A CB -0.515 17.651 19.000 -1.390 0.000 0.814 97 A HN 0.513 nan 8.150 nan 0.000 0.444 98 L N -0.843 120.163 121.223 -0.362 0.000 2.056 98 L HA -0.111 4.226 4.340 -0.005 0.000 0.207 98 L C 2.824 179.648 176.870 -0.076 0.000 1.078 98 L CA 1.065 55.814 54.840 -0.151 0.000 0.749 98 L CB -0.704 41.336 42.059 -0.031 0.000 0.901 98 L HN 0.494 nan 8.230 nan 0.000 0.433 99 G N -0.520 108.204 108.800 -0.127 0.000 2.404 99 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.215 99 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.215 99 G C 1.598 176.463 174.900 -0.058 0.000 1.174 99 G CA 0.582 45.633 45.100 -0.082 0.000 0.780 99 G HN 0.173 nan 8.290 nan 0.000 0.537 100 M N 0.524 120.068 119.600 -0.092 0.000 2.144 100 M HA -0.151 4.326 4.480 -0.005 0.000 0.260 100 M C 2.375 178.658 176.300 -0.028 0.000 1.067 100 M CA 1.791 57.054 55.300 -0.062 0.000 1.095 100 M CB -0.619 31.928 32.600 -0.088 0.000 1.365 100 M HN 0.347 nan 8.290 nan 0.000 0.406 101 Q N -0.610 119.168 119.800 -0.037 0.000 2.245 101 Q HA -0.142 4.195 4.340 -0.005 0.000 0.201 101 Q C 2.011 178.029 176.000 0.029 0.000 0.955 101 Q CA 1.027 56.836 55.803 0.010 0.000 0.870 101 Q CB -0.006 28.741 28.738 0.015 0.000 0.945 101 Q HN 0.577 nan 8.270 nan 0.000 0.461 102 Q N 0.463 120.284 119.800 0.036 0.000 2.124 102 Q HA -0.130 4.207 4.340 -0.005 0.000 0.202 102 Q C 2.046 178.065 176.000 0.033 0.000 0.977 102 Q CA 1.226 57.059 55.803 0.050 0.000 0.850 102 Q CB -0.206 28.578 28.738 0.076 0.000 0.901 102 Q HN 0.471 nan 8.270 nan 0.000 0.429 103 I N 0.701 121.283 120.570 0.021 0.000 2.286 103 I HA -0.197 3.970 4.170 -0.005 0.000 0.245 103 I C 2.362 178.491 176.117 0.020 0.000 1.104 103 I CA 0.976 62.286 61.300 0.017 0.000 1.397 103 I CB -0.449 37.556 38.000 0.009 0.000 1.072 103 I HN 0.055 nan 8.210 nan 0.000 0.417 104 A N 0.696 123.529 122.820 0.023 0.000 1.933 104 A HA -0.212 4.105 4.320 -0.005 0.000 0.218 104 A C 2.333 179.934 177.584 0.028 0.000 1.175 104 A CA 2.300 54.354 52.037 0.028 0.000 0.628 104 A CB -1.150 17.874 19.000 0.039 0.000 0.814 104 A HN 0.527 nan 8.150 nan 0.000 0.444 105 T N -4.377 110.195 114.554 0.029 0.000 3.129 105 T HA 0.388 4.735 4.350 -0.005 0.000 0.251 105 T C 1.339 176.052 174.700 0.020 0.000 1.117 105 T CA 1.059 63.174 62.100 0.026 0.000 1.034 105 T CB -0.067 68.817 68.868 0.028 0.000 0.968 105 T HN 1.717 nan 8.240 nan 0.000 0.526 106 G N 1.492 110.304 108.800 0.020 0.000 2.143 106 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.249 106 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.249 106 G C 0.453 175.363 174.900 0.017 0.000 0.981 106 G CA 0.263 45.373 45.100 0.017 0.000 0.665 106 G HN 0.552 nan 8.290 nan 0.000 0.528 107 D N 0.225 120.638 120.400 0.021 0.000 2.348 107 D HA 0.437 5.074 4.640 -0.005 0.000 0.211 107 D C 1.303 177.620 176.300 0.028 0.000 0.998 107 D CA 1.395 55.409 54.000 0.023 0.000 0.873 107 D CB 0.497 41.312 40.800 0.025 0.000 0.925 107 D HN 1.018 nan 8.370 nan 0.000 0.524 108 A N -0.728 122.109 122.820 0.028 0.000 2.606 108 A HA 0.528 4.845 4.320 -0.005 0.000 0.293 108 A C 0.362 177.957 177.584 0.019 0.000 1.082 108 A CA -0.451 51.602 52.037 0.027 0.000 0.685 108 A CB 1.485 20.507 19.000 0.037 0.000 1.284 108 A HN -0.119 nan 8.150 nan 0.000 0.408 109 S N -0.267 115.442 115.700 0.016 0.000 2.506 109 S HA 0.371 4.838 4.470 -0.005 0.000 0.230 109 S C 0.375 174.980 174.600 0.008 0.000 1.066 109 S CA 0.650 58.856 58.200 0.011 0.000 0.940 109 S CB 0.020 63.226 63.200 0.010 0.000 0.818 109 S HN 0.550 nan 8.310 nan 0.000 0.518 110 I N 2.556 123.130 120.570 0.008 0.000 2.447 110 I HA 0.407 4.574 4.170 -0.005 0.000 0.287 110 I C -1.426 174.690 176.117 -0.001 0.000 1.023 110 I CA -0.429 60.873 61.300 0.002 0.000 1.083 110 I CB 1.873 39.875 38.000 0.003 0.000 1.245 110 I HN 0.074 nan 8.210 nan 0.000 0.434 111 I N 6.724 127.287 120.570 -0.012 0.000 2.545 111 I HA 0.397 4.564 4.170 -0.005 0.000 0.292 111 I C -0.243 175.849 176.117 -0.042 0.000 1.040 111 I CA -0.825 60.458 61.300 -0.027 0.000 1.068 111 I CB 2.255 40.233 38.000 -0.036 0.000 1.251 111 I HN 0.109 nan 8.210 nan 0.000 0.424 112 V N 5.117 124.998 119.914 -0.055 0.000 2.370 112 V HA 0.781 4.898 4.120 -0.005 0.000 0.279 112 V C 0.323 176.354 176.094 -0.105 0.000 1.029 112 V CA -0.377 61.886 62.300 -0.062 0.000 0.870 112 V CB 1.349 33.144 31.823 -0.046 0.000 0.984 112 V HN 0.907 nan 8.190 nan 0.000 0.451 113 A N 3.564 126.320 122.820 -0.107 0.000 2.498 113 A HA 1.061 5.378 4.320 -0.005 0.000 0.298 113 A C 0.112 177.627 177.584 -0.116 0.000 1.075 113 A CA 0.083 52.028 52.037 -0.152 0.000 0.714 113 A CB 2.184 21.082 19.000 -0.171 0.000 1.299 113 A HN 1.406 nan 8.150 nan 0.000 0.407 114 G N -0.878 107.842 108.800 -0.132 0.000 2.512 114 G HA2 0.656 4.613 3.960 -0.005 0.000 0.181 114 G HA3 0.656 4.613 3.960 -0.005 0.000 0.181 114 G C -0.248 174.593 174.900 -0.098 0.000 1.173 114 G CA 0.477 45.522 45.100 -0.092 0.000 0.988 114 G HN 2.030 nan 8.290 nan 0.000 0.485 115 G N -0.762 107.995 108.800 -0.072 0.000 2.684 115 G HA2 0.795 4.752 3.960 -0.005 0.000 0.290 115 G HA3 0.795 4.752 3.960 -0.005 0.000 0.290 115 G C -0.746 174.117 174.900 -0.062 0.000 1.425 115 G CA 0.091 45.150 45.100 -0.068 0.000 0.822 115 G HN 1.625 nan 8.290 nan 0.000 0.482 116 M N -0.609 118.953 119.600 -0.062 0.000 2.465 116 M HA 0.905 5.382 4.480 -0.005 0.000 0.284 116 M C -1.903 174.359 176.300 -0.064 0.000 1.212 116 M CA -0.913 54.344 55.300 -0.071 0.000 0.910 116 M CB 2.747 35.303 32.600 -0.073 0.000 1.725 116 M HN 0.501 nan 8.290 nan 0.000 0.477 117 E N 0.826 120.983 120.200 -0.073 0.000 2.354 117 E HA 0.524 4.871 4.350 -0.005 0.000 0.283 117 E C -2.027 174.541 176.600 -0.054 0.000 0.938 117 E CA -0.184 56.181 56.400 -0.058 0.000 0.777 117 E CB 2.515 32.177 29.700 -0.063 0.000 1.222 117 E HN 0.739 nan 8.360 nan 0.000 0.423 118 S N 5.003 120.683 115.700 -0.033 0.000 2.653 118 S HA 0.305 4.772 4.470 -0.005 0.000 0.272 118 S C 0.637 175.258 174.600 0.036 0.000 1.221 118 S CA -0.411 57.786 58.200 -0.006 0.000 1.149 118 S CB 0.217 63.399 63.200 -0.030 0.000 1.029 118 S HN 0.705 nan 8.310 nan 0.000 0.481 119 M N 2.324 121.968 119.600 0.074 0.000 2.229 119 M HA -0.043 4.434 4.480 -0.005 0.000 0.264 119 M C 2.225 178.696 176.300 0.285 0.000 1.063 119 M CA 1.136 56.522 55.300 0.143 0.000 1.114 119 M CB -0.427 32.232 32.600 0.098 0.000 1.387 119 M HN 0.581 nan 8.290 nan 0.000 0.420 120 S N 0.287 116.115 115.700 0.214 0.000 2.370 120 S HA -0.053 4.414 4.470 -0.005 0.000 0.226 120 S C 1.747 176.347 174.600 0.001 0.000 1.033 120 S CA 1.138 59.333 58.200 -0.009 0.000 1.011 120 S CB -0.094 63.043 63.200 -0.105 0.000 0.852 120 S HN 0.408 nan 8.310 nan 0.000 0.457 121 M N 0.862 120.479 119.600 0.030 0.000 2.561 121 M HA 0.299 4.776 4.480 -0.005 0.000 0.238 121 M C 0.744 177.070 176.300 0.045 0.000 1.131 121 M CA -0.215 55.099 55.300 0.023 0.000 1.046 121 M CB -1.355 31.251 32.600 0.010 0.000 1.532 121 M HN 0.148 nan 8.290 nan 0.000 0.497 122 A N 3.694 126.551 122.820 0.062 0.000 2.548 122 A HA 0.291 4.608 4.320 -0.005 0.000 0.247 122 A C -1.909 175.709 177.584 0.057 0.000 1.067 122 A CA -0.618 51.450 52.037 0.051 0.000 0.757 122 A CB -0.796 18.231 19.000 0.045 0.000 0.996 122 A HN 0.184 nan 8.150 nan 0.000 0.504 123 P HA 0.393 nan 4.420 nan 0.000 0.281 123 P C -0.810 176.535 177.300 0.076 0.000 1.281 123 P CA -0.368 62.795 63.100 0.106 0.000 0.811 123 P CB 0.729 32.484 31.700 0.090 0.000 1.154 124 H N -1.307 117.796 119.070 0.055 0.000 2.483 124 H HA 0.491 5.044 4.556 -0.005 0.000 0.338 124 H C 0.244 175.612 175.328 0.067 0.000 1.152 124 H CA 0.044 56.129 56.048 0.062 0.000 1.264 124 H CB 0.595 30.392 29.762 0.058 0.000 1.510 124 H HN 0.638 nan 8.280 nan 0.000 0.530 125 C N 0.663 120.072 119.300 0.182 0.000 3.241 125 C HA 0.993 5.450 4.460 -0.005 0.000 0.312 125 C C -0.924 174.162 174.990 0.161 0.000 1.350 125 C CA -0.636 58.468 59.018 0.143 0.000 1.415 125 C CB 0.798 28.594 27.740 0.094 0.000 1.770 125 C HN 1.028 nan 8.230 nan 0.000 0.466 126 A N 0.476 123.383 122.820 0.146 0.000 2.566 126 A HA 0.658 4.975 4.320 -0.005 0.000 0.297 126 A C -1.199 176.429 177.584 0.073 0.000 1.059 126 A CA -0.222 51.901 52.037 0.143 0.000 0.691 126 A CB 0.771 19.905 19.000 0.223 0.000 1.282 126 A HN 1.384 nan 8.150 nan 0.000 0.401 127 H N 3.280 122.337 119.070 -0.021 0.000 2.864 127 H HA 0.455 5.009 4.556 -0.003 0.000 0.281 127 H C -0.686 174.570 175.328 -0.119 0.000 1.093 127 H CA 0.165 56.183 56.048 -0.051 0.000 1.453 127 H CB 0.624 30.364 29.762 -0.036 0.000 1.462 127 H HN 0.544 nan 8.280 nan 0.000 0.480 128 L N 4.926 125.826 121.223 -0.538 0.000 2.906 128 L HA 0.205 4.542 4.340 -0.005 0.000 0.255 128 L C 2.339 178.944 176.870 -0.442 0.000 1.166 128 L CA -0.128 54.428 54.840 -0.473 0.000 0.977 128 L CB 0.254 42.123 42.059 -0.317 0.000 1.313 128 L HN 0.528 nan 8.230 nan 0.000 0.549 129 R N 0.460 120.604 120.500 -0.593 0.000 2.073 129 R HA -0.080 4.258 4.340 -0.005 0.000 0.234 129 R C 2.279 178.456 176.300 -0.206 0.000 1.134 129 R CA 1.563 57.475 56.100 -0.312 0.000 0.952 129 R CB -0.467 29.720 30.300 -0.188 0.000 0.850 129 R HN 0.393 nan 8.270 nan 0.000 0.433 130 G N 0.167 108.840 108.800 -0.212 0.000 2.418 130 G HA2 0.073 4.030 3.960 -0.005 0.000 0.217 130 G HA3 0.073 4.030 3.960 -0.005 0.000 0.217 130 G C 0.537 175.371 174.900 -0.111 0.000 1.158 130 G CA 0.769 45.811 45.100 -0.097 0.000 0.771 130 G HN 0.662 nan 8.290 nan 0.000 0.545 131 G N -2.244 106.454 108.800 -0.170 0.000 2.587 131 G HA2 0.190 4.147 3.960 -0.005 0.000 0.686 131 G HA3 0.190 4.147 3.960 -0.005 0.000 0.686 131 G C -0.723 174.092 174.900 -0.143 0.000 1.236 131 G CA -0.433 44.574 45.100 -0.156 0.000 0.820 131 G HN 0.998 nan 8.290 nan 0.000 0.645 132 V N 1.896 121.725 119.914 -0.141 0.000 2.204 132 V HA 0.260 4.377 4.120 -0.005 0.000 0.264 132 V C 1.616 177.701 176.094 -0.015 0.000 1.106 132 V CA -0.047 62.200 62.300 -0.089 0.000 0.947 132 V CB 0.449 32.192 31.823 -0.133 0.000 1.164 132 V HN 0.883 nan 8.190 nan 0.000 0.461 133 K N 2.855 123.246 120.400 -0.013 0.000 2.127 133 K HA -0.164 4.153 4.320 -0.005 0.000 0.212 133 K C 0.680 177.292 176.600 0.020 0.000 1.050 133 K CA 1.970 58.258 56.287 0.001 0.000 0.929 133 K CB -0.085 32.416 32.500 0.001 0.000 0.715 133 K HN 0.783 nan 8.250 nan 0.000 0.457 134 M N -3.669 115.951 119.600 0.033 0.000 2.790 134 M HA 0.480 4.957 4.480 -0.005 0.000 0.272 134 M C -0.952 175.390 176.300 0.069 0.000 1.168 134 M CA -0.261 55.068 55.300 0.049 0.000 0.829 134 M CB 2.221 34.842 32.600 0.034 0.000 1.675 134 M HN 0.176 nan 8.290 nan 0.000 0.505 135 G N 1.296 110.140 108.800 0.075 0.000 2.699 135 G HA2 -0.000 3.957 3.960 -0.005 0.000 0.686 135 G HA3 -0.000 3.957 3.960 -0.005 0.000 0.686 135 G C -1.641 173.336 174.900 0.127 0.000 1.301 135 G CA -0.373 44.778 45.100 0.084 0.000 0.816 135 G HN 1.038 nan 8.290 nan 0.000 0.595 136 D N -0.150 120.295 120.400 0.075 0.000 2.362 136 D HA 0.601 5.238 4.640 -0.005 0.000 0.242 136 D C 0.559 176.932 176.300 0.122 0.000 1.132 136 D CA 0.962 54.973 54.000 0.018 0.000 0.907 136 D CB 0.886 41.660 40.800 -0.044 0.000 1.195 136 D HN 0.703 nan 8.370 nan 0.000 0.429 137 F N -2.400 117.560 119.950 0.017 0.000 2.664 137 F HA 0.553 5.078 4.527 -0.005 0.000 0.317 137 F C -0.576 175.242 175.800 0.030 0.000 1.108 137 F CA -1.395 56.619 58.000 0.023 0.000 0.957 137 F CB 1.336 40.349 39.000 0.021 0.000 1.365 137 F HN -0.125 nan 8.300 nan 0.000 0.475 138 K N 2.129 122.652 120.400 0.205 0.000 2.183 138 K HA 0.447 4.764 4.320 -0.005 0.000 0.274 138 K C -0.796 175.927 176.600 0.206 0.000 1.009 138 K CA -0.802 55.549 56.287 0.107 0.000 0.888 138 K CB 1.317 33.887 32.500 0.117 0.000 1.078 138 K HN 0.519 nan 8.250 nan 0.000 0.459 139 M N 4.188 123.853 119.600 0.109 0.000 2.108 139 M HA 0.279 4.756 4.480 -0.005 0.000 0.354 139 M C -0.305 176.129 176.300 0.223 0.000 1.229 139 M CA -0.613 54.798 55.300 0.186 0.000 1.081 139 M CB 0.600 33.271 32.600 0.117 0.000 1.606 139 M HN 0.371 nan 8.290 nan 0.000 0.467 140 I N 2.647 123.334 120.570 0.195 0.000 2.396 140 I HA 0.131 4.298 4.170 -0.005 0.000 0.292 140 I C 0.437 176.561 176.117 0.011 0.000 0.999 140 I CA -0.464 60.907 61.300 0.118 0.000 1.310 140 I CB 0.984 39.033 38.000 0.082 0.000 1.404 140 I HN 0.502 nan 8.210 nan 0.000 0.496 141 D N 4.780 125.104 120.400 -0.127 0.000 2.344 141 D HA 0.010 4.647 4.640 -0.005 0.000 0.253 141 D C 1.418 177.605 176.300 -0.189 0.000 1.255 141 D CA 0.031 53.770 54.000 -0.434 0.000 0.894 141 D CB 1.013 41.620 40.800 -0.321 0.000 1.067 141 D HN 0.694 nan 8.370 nan 0.000 0.492 142 T N 1.329 115.788 114.554 -0.158 0.000 2.881 142 T HA -0.229 4.118 4.350 -0.005 0.000 0.270 142 T C 2.011 176.676 174.700 -0.057 0.000 1.068 142 T CA 0.749 62.809 62.100 -0.068 0.000 1.131 142 T CB -0.191 68.657 68.868 -0.033 0.000 0.871 142 T HN 0.480 nan 8.240 nan 0.000 0.479 143 M N 0.629 120.191 119.600 -0.063 0.000 2.080 143 M HA -0.041 4.436 4.480 -0.005 0.000 0.260 143 M C 2.096 178.370 176.300 -0.043 0.000 1.068 143 M CA 1.863 57.138 55.300 -0.041 0.000 1.109 143 M CB -0.311 32.282 32.600 -0.011 0.000 1.342 143 M HN 0.316 nan 8.290 nan 0.000 0.405 144 I N -0.123 120.429 120.570 -0.029 0.000 2.233 144 I HA -0.255 3.912 4.170 -0.005 0.000 0.243 144 I C 2.438 178.551 176.117 -0.007 0.000 1.093 144 I CA 1.057 62.365 61.300 0.013 0.000 1.380 144 I CB -0.472 37.564 38.000 0.060 0.000 1.067 144 I HN 0.251 nan 8.210 nan 0.000 0.413 145 K N 1.200 121.590 120.400 -0.017 0.000 2.025 145 K HA -0.161 4.156 4.320 -0.005 0.000 0.207 145 K C 1.515 178.088 176.600 -0.044 0.000 1.049 145 K CA 1.806 58.079 56.287 -0.023 0.000 0.933 145 K CB -0.161 32.328 32.500 -0.018 0.000 0.714 145 K HN 0.192 nan 8.250 nan 0.000 0.438 146 D N -1.544 118.830 120.400 -0.044 0.000 2.327 146 D HA 0.080 4.717 4.640 -0.005 0.000 0.205 146 D C 1.530 177.798 176.300 -0.053 0.000 0.989 146 D CA 1.065 55.037 54.000 -0.047 0.000 0.873 146 D CB 0.392 41.171 40.800 -0.035 0.000 0.955 146 D HN 0.430 nan 8.370 nan 0.000 0.515 147 G N -0.184 108.580 108.800 -0.059 0.000 2.673 147 G HA2 0.121 4.078 3.960 -0.005 0.000 0.208 147 G HA3 0.121 4.078 3.960 -0.005 0.000 0.208 147 G C 1.344 176.186 174.900 -0.097 0.000 1.128 147 G CA -0.025 45.031 45.100 -0.074 0.000 0.805 147 G HN 0.194 nan 8.290 nan 0.000 0.526 148 L N 0.396 121.546 121.223 -0.121 0.000 3.039 148 L HA 0.284 4.621 4.340 -0.005 0.000 0.269 148 L C 0.022 176.729 176.870 -0.271 0.000 1.169 148 L CA 0.096 54.787 54.840 -0.249 0.000 0.986 148 L CB 1.227 43.103 42.059 -0.304 0.000 1.377 148 L HN -0.091 nan 8.230 nan 0.000 0.575 149 T N 0.042 114.528 114.554 -0.113 0.000 2.795 149 T HA 0.199 4.546 4.350 -0.005 0.000 0.282 149 T C -0.607 174.058 174.700 -0.059 0.000 0.980 149 T CA -0.310 61.764 62.100 -0.044 0.000 1.012 149 T CB 2.064 70.929 68.868 -0.004 0.000 0.936 149 T HN -0.029 nan 8.240 nan 0.000 0.457 150 D N 1.696 122.083 120.400 -0.022 0.000 2.389 150 D HA 0.394 5.031 4.640 -0.005 0.000 0.247 150 D C 1.043 177.221 176.300 -0.204 0.000 1.128 150 D CA -0.310 53.658 54.000 -0.055 0.000 0.884 150 D CB 0.809 41.638 40.800 0.049 0.000 1.194 150 D HN 0.514 nan 8.370 nan 0.000 0.441 151 A N 3.071 125.637 122.820 -0.424 0.000 2.067 151 A HA -0.017 4.300 4.320 -0.005 0.000 0.217 151 A C 1.337 178.434 177.584 -0.811 0.000 1.156 151 A CA 0.694 52.334 52.037 -0.661 0.000 0.683 151 A CB -0.437 18.057 19.000 -0.842 0.000 0.808 151 A HN 0.631 nan 8.150 nan 0.000 0.455 152 F N -2.995 116.813 119.950 -0.237 0.000 2.446 152 F HA 0.172 4.695 4.527 -0.007 0.000 0.292 152 F C 1.593 176.998 175.800 -0.659 0.000 1.096 152 F CA 0.554 58.281 58.000 -0.455 0.000 1.438 152 F CB -0.276 38.388 39.000 -0.560 0.000 1.107 152 F HN 0.220 nan 8.300 nan 0.000 0.546 153 Y N -0.652 119.538 120.300 -0.182 0.000 2.442 153 Y HA 0.420 4.968 4.550 -0.003 0.000 0.250 153 Y C 1.988 177.596 175.900 -0.486 0.000 1.113 153 Y CA -0.058 57.776 58.100 -0.443 0.000 1.273 153 Y CB 0.175 38.092 38.460 -0.905 0.000 1.138 153 Y HN 0.112 nan 8.280 nan 0.000 0.522 154 G N 0.026 108.692 108.800 -0.223 0.000 2.184 154 G HA2 -0.340 3.617 3.960 -0.005 0.000 0.264 154 G HA3 -0.340 3.617 3.960 -0.005 0.000 0.264 154 G C -0.083 174.834 174.900 0.029 0.000 0.975 154 G CA 0.587 45.632 45.100 -0.092 0.000 0.642 154 G HN 0.406 nan 8.290 nan 0.000 0.536 155 Y N -0.552 119.816 120.300 0.113 0.000 2.568 155 Y HA 0.821 5.369 4.550 -0.003 0.000 0.327 155 Y C 0.544 176.510 175.900 0.109 0.000 1.163 155 Y CA -2.756 55.413 58.100 0.115 0.000 1.219 155 Y CB 0.363 38.883 38.460 0.101 0.000 1.308 155 Y HN 0.274 nan 8.280 nan 0.000 0.503 156 H N 2.147 121.382 119.070 0.274 0.000 2.671 156 H HA 0.102 4.655 4.556 -0.004 0.000 0.372 156 H C 0.996 176.334 175.328 0.017 0.000 1.227 156 H CA -0.056 56.072 56.048 0.134 0.000 1.426 156 H CB 1.131 30.992 29.762 0.164 0.000 1.480 156 H HN 0.800 nan 8.280 nan 0.000 0.611 157 M N 2.660 122.127 119.600 -0.221 0.000 2.202 157 M HA -0.114 4.363 4.480 -0.005 0.000 0.262 157 M C 2.324 178.364 176.300 -0.433 0.000 1.063 157 M CA 1.400 56.612 55.300 -0.147 0.000 1.097 157 M CB -1.528 31.074 32.600 0.003 0.000 1.382 157 M HN 0.801 nan 8.290 nan 0.000 0.413 158 G N -0.627 107.873 108.800 -0.500 0.000 2.432 158 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.219 158 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.219 158 G C 1.571 175.799 174.900 -1.120 0.000 1.135 158 G CA 1.421 45.549 45.100 -1.620 0.000 0.767 158 G HN 0.406 nan 8.290 nan 0.000 0.550 159 T N 0.904 115.046 114.554 -0.688 0.000 2.821 159 T HA -0.135 4.212 4.350 -0.005 0.000 0.267 159 T C 2.842 177.214 174.700 -0.548 0.000 1.046 159 T CA 2.060 63.815 62.100 -0.574 0.000 1.139 159 T CB -0.474 67.939 68.868 -0.759 0.000 0.871 159 T HN 0.601 nan 8.240 nan 0.000 0.454 160 T N 0.973 115.283 114.554 -0.407 0.000 2.788 160 T HA -0.005 4.342 4.350 -0.005 0.000 0.268 160 T C 2.241 176.746 174.700 -0.324 0.000 1.044 160 T CA 1.202 63.155 62.100 -0.245 0.000 1.139 160 T CB -0.561 68.259 68.868 -0.080 0.000 0.867 160 T HN 0.298 nan 8.240 nan 0.000 0.454 161 A N 1.826 124.305 122.820 -0.568 0.000 1.908 161 A HA -0.110 4.207 4.320 -0.005 0.000 0.218 161 A C 2.468 179.857 177.584 -0.326 0.000 1.181 161 A CA 1.604 53.309 52.037 -0.554 0.000 0.627 161 A CB -0.623 17.722 19.000 -1.093 0.000 0.818 161 A HN 0.503 nan 8.150 nan 0.000 0.445 162 E N 0.419 120.426 120.200 -0.323 0.000 2.077 162 E HA -0.166 4.181 4.350 -0.005 0.000 0.193 162 E C 1.757 178.274 176.600 -0.139 0.000 0.989 162 E CA 1.115 57.404 56.400 -0.184 0.000 0.800 162 E CB -0.436 29.160 29.700 -0.174 0.000 0.746 162 E HN 0.582 nan 8.360 nan 0.000 0.452 163 N N 0.512 119.108 118.700 -0.174 0.000 2.104 163 N HA -0.128 4.609 4.740 -0.005 0.000 0.190 163 N C 2.027 177.523 175.510 -0.023 0.000 1.024 163 N CA 0.869 53.856 53.050 -0.106 0.000 0.853 163 N CB -0.438 37.979 38.487 -0.117 0.000 1.008 163 N HN 0.015 nan 8.380 nan 0.000 0.424 164 V N 1.515 121.411 119.914 -0.031 0.000 2.358 164 V HA -0.159 3.958 4.120 -0.005 0.000 0.246 164 V C 2.425 178.578 176.094 0.098 0.000 1.047 164 V CA 1.617 63.951 62.300 0.057 0.000 1.035 164 V CB -0.981 30.803 31.823 -0.064 0.000 0.658 164 V HN 0.282 nan 8.190 nan 0.000 0.452 165 A N 0.037 122.859 122.820 0.003 0.000 1.892 165 A HA -0.286 4.031 4.320 -0.005 0.000 0.218 165 A C 2.303 179.923 177.584 0.061 0.000 1.188 165 A CA 2.258 54.309 52.037 0.023 0.000 0.631 165 A CB -0.481 18.510 19.000 -0.015 0.000 0.822 165 A HN 0.547 nan 8.150 nan 0.000 0.447 166 K N -0.956 119.463 120.400 0.031 0.000 2.026 166 K HA -0.185 4.132 4.320 -0.005 0.000 0.208 166 K C 2.380 179.004 176.600 0.039 0.000 1.048 166 K CA 1.665 57.965 56.287 0.022 0.000 0.929 166 K CB -0.243 32.250 32.500 -0.011 0.000 0.713 166 K HN 0.597 nan 8.250 nan 0.000 0.439 167 Q N -0.809 119.034 119.800 0.072 0.000 2.170 167 Q HA -0.161 4.176 4.340 -0.005 0.000 0.203 167 Q C 1.040 177.004 176.000 -0.059 0.000 0.976 167 Q CA 1.391 57.202 55.803 0.014 0.000 0.858 167 Q CB 0.067 28.837 28.738 0.054 0.000 0.907 167 Q HN 0.398 nan 8.270 nan 0.000 0.433 168 W N 0.415 121.690 121.300 -0.042 0.000 3.239 168 W HA 0.209 4.865 4.660 -0.006 0.000 0.348 168 W C -0.319 176.182 176.519 -0.030 0.000 1.183 168 W CA -0.264 57.060 57.345 -0.036 0.000 1.819 168 W CB 0.399 29.834 29.460 -0.042 0.000 1.091 168 W HN 0.029 nan 8.180 nan 0.000 0.629 169 Q N 0.819 120.692 119.800 0.122 0.000 2.447 169 Q HA -0.207 4.130 4.340 -0.005 0.000 0.348 169 Q C -0.587 175.462 176.000 0.082 0.000 1.421 169 Q CA 0.504 56.349 55.803 0.070 0.000 0.978 169 Q CB -1.972 26.786 28.738 0.033 0.000 1.191 169 Q HN 0.329 nan 8.270 nan 0.000 0.371 170 L N 1.532 122.804 121.223 0.082 0.000 2.276 170 L HA 0.322 4.659 4.340 -0.005 0.000 0.286 170 L C 0.952 177.847 176.870 0.042 0.000 1.024 170 L CA -0.516 54.361 54.840 0.061 0.000 0.826 170 L CB 1.308 43.392 42.059 0.042 0.000 1.211 170 L HN 0.335 nan 8.230 nan 0.000 0.422 171 S N 2.133 117.858 115.700 0.042 0.000 2.593 171 S HA 0.112 4.579 4.470 -0.005 0.000 0.269 171 S C 1.069 175.693 174.600 0.040 0.000 1.334 171 S CA -0.547 57.676 58.200 0.038 0.000 1.015 171 S CB 1.511 64.733 63.200 0.038 0.000 0.912 171 S HN 0.715 nan 8.310 nan 0.000 0.541 172 R N 1.229 121.752 120.500 0.039 0.000 2.117 172 R HA -0.132 4.205 4.340 -0.005 0.000 0.243 172 R C 1.174 177.506 176.300 0.052 0.000 1.143 172 R CA 2.336 58.463 56.100 0.045 0.000 0.968 172 R CB -1.026 29.297 30.300 0.039 0.000 0.863 172 R HN 0.801 nan 8.270 nan 0.000 0.444 173 D N -0.028 120.401 120.400 0.047 0.000 2.097 173 D HA -0.170 4.467 4.640 -0.005 0.000 0.197 173 D C 1.670 178.010 176.300 0.066 0.000 0.984 173 D CA 1.552 55.583 54.000 0.051 0.000 0.826 173 D CB -0.322 40.504 40.800 0.042 0.000 0.973 173 D HN 0.514 nan 8.370 nan 0.000 0.460 174 E N 0.617 120.857 120.200 0.066 0.000 2.058 174 E HA -0.244 4.103 4.350 -0.005 0.000 0.194 174 E C 1.979 178.647 176.600 0.114 0.000 0.997 174 E CA 1.236 57.686 56.400 0.083 0.000 0.801 174 E CB 0.047 29.787 29.700 0.066 0.000 0.746 174 E HN 0.288 nan 8.360 nan 0.000 0.450 175 Q N -0.014 119.838 119.800 0.087 0.000 2.096 175 Q HA -0.187 4.150 4.340 -0.005 0.000 0.204 175 Q C 1.875 177.973 176.000 0.163 0.000 0.982 175 Q CA 1.572 57.437 55.803 0.104 0.000 0.850 175 Q CB -0.016 28.765 28.738 0.072 0.000 0.901 175 Q HN 0.354 nan 8.270 nan 0.000 0.422 176 D N 0.297 120.770 120.400 0.122 0.000 2.117 176 D HA -0.101 4.536 4.640 -0.005 0.000 0.198 176 D C 1.773 178.139 176.300 0.111 0.000 0.982 176 D CA 1.264 55.329 54.000 0.109 0.000 0.828 176 D CB -0.233 40.612 40.800 0.074 0.000 0.967 176 D HN 0.250 nan 8.370 nan 0.000 0.464 177 A N 0.457 123.344 122.820 0.113 0.000 1.877 177 A HA -0.188 4.129 4.320 -0.005 0.000 0.216 177 A C 2.151 179.803 177.584 0.113 0.000 1.186 177 A CA 1.103 53.196 52.037 0.094 0.000 0.620 177 A CB -1.137 17.916 19.000 0.089 0.000 0.822 177 A HN 0.249 nan 8.150 nan 0.000 0.443 178 F N 0.916 120.882 119.950 0.025 0.000 2.091 178 F HA -0.195 4.329 4.527 -0.005 0.000 0.299 178 F C 2.567 178.380 175.800 0.020 0.000 1.103 178 F CA 1.590 59.605 58.000 0.025 0.000 1.228 178 F CB -0.355 38.664 39.000 0.031 0.000 0.984 178 F HN 0.264 nan 8.300 nan 0.000 0.477 179 A N -0.312 122.654 122.820 0.243 0.000 1.877 179 A HA -0.143 4.174 4.320 -0.005 0.000 0.216 179 A C 2.267 179.848 177.584 -0.006 0.000 1.186 179 A CA 1.996 54.110 52.037 0.128 0.000 0.620 179 A CB -1.393 17.699 19.000 0.153 0.000 0.822 179 A HN 0.263 nan 8.150 nan 0.000 0.443 180 V N -0.018 119.895 119.914 -0.001 0.000 2.332 180 V HA -0.272 3.845 4.120 -0.005 0.000 0.248 180 V C 3.015 179.063 176.094 -0.076 0.000 1.055 180 V CA 1.982 64.264 62.300 -0.031 0.000 1.038 180 V CB -1.319 30.498 31.823 -0.011 0.000 0.651 180 V HN 0.619 nan 8.190 nan 0.000 0.450 181 A N -0.767 121.982 122.820 -0.118 0.000 1.930 181 A HA -0.213 4.104 4.320 -0.005 0.000 0.217 181 A C 2.549 180.006 177.584 -0.212 0.000 1.175 181 A CA 2.103 54.038 52.037 -0.171 0.000 0.627 181 A CB -0.665 18.202 19.000 -0.222 0.000 0.815 181 A HN 0.479 nan 8.150 nan 0.000 0.443 182 S N -1.011 114.526 115.700 -0.271 0.000 2.355 182 S HA -0.175 4.292 4.470 -0.005 0.000 0.222 182 S C 2.203 176.734 174.600 -0.114 0.000 1.031 182 S CA 1.431 59.496 58.200 -0.225 0.000 0.993 182 S CB -0.365 62.703 63.200 -0.220 0.000 0.859 182 S HN 0.592 nan 8.310 nan 0.000 0.453 183 Q N 1.234 120.976 119.800 -0.097 0.000 2.061 183 Q HA -0.119 4.218 4.340 -0.005 0.000 0.204 183 Q C 1.947 177.894 176.000 -0.089 0.000 0.984 183 Q CA 1.784 57.537 55.803 -0.083 0.000 0.846 183 Q CB -0.893 27.798 28.738 -0.079 0.000 0.902 183 Q HN 0.716 nan 8.270 nan 0.000 0.421 184 N N 0.379 119.025 118.700 -0.091 0.000 2.188 184 N HA -0.105 4.632 4.740 -0.005 0.000 0.184 184 N C 1.794 177.250 175.510 -0.090 0.000 1.018 184 N CA 0.634 53.631 53.050 -0.090 0.000 0.858 184 N CB 0.028 38.469 38.487 -0.077 0.000 0.989 184 N HN 0.178 nan 8.380 nan 0.000 0.426 185 K N 0.958 121.304 120.400 -0.089 0.000 2.026 185 K HA -0.065 4.252 4.320 -0.005 0.000 0.208 185 K C 2.234 178.804 176.600 -0.050 0.000 1.048 185 K CA 1.212 57.451 56.287 -0.080 0.000 0.929 185 K CB -0.150 32.298 32.500 -0.087 0.000 0.713 185 K HN 0.143 nan 8.250 nan 0.000 0.439 186 A N 1.552 124.369 122.820 -0.006 0.000 1.877 186 A HA -0.232 4.085 4.320 -0.005 0.000 0.216 186 A C 2.084 179.704 177.584 0.060 0.000 1.186 186 A CA 1.652 53.760 52.037 0.117 0.000 0.620 186 A CB -0.483 18.580 19.000 0.105 0.000 0.822 186 A HN 0.404 nan 8.150 nan 0.000 0.443 187 E N -0.110 120.043 120.200 -0.078 0.000 2.085 187 E HA -0.161 4.186 4.350 -0.005 0.000 0.194 187 E C 2.177 178.683 176.600 -0.156 0.000 0.994 187 E CA 1.102 57.376 56.400 -0.209 0.000 0.801 187 E CB -0.250 29.253 29.700 -0.327 0.000 0.743 187 E HN 0.531 nan 8.360 nan 0.000 0.453 188 A N 1.327 124.073 122.820 -0.124 0.000 1.877 188 A HA -0.117 4.200 4.320 -0.005 0.000 0.216 188 A C 2.431 179.925 177.584 -0.150 0.000 1.186 188 A CA 1.992 53.959 52.037 -0.117 0.000 0.620 188 A CB -0.881 18.058 19.000 -0.102 0.000 0.822 188 A HN 0.417 nan 8.150 nan 0.000 0.443 189 A N -0.826 121.870 122.820 -0.206 0.000 1.908 189 A HA -0.248 4.069 4.320 -0.005 0.000 0.218 189 A C 2.227 179.555 177.584 -0.427 0.000 1.181 189 A CA 1.957 53.749 52.037 -0.408 0.000 0.627 189 A CB -0.636 17.973 19.000 -0.653 0.000 0.818 189 A HN 0.695 nan 8.150 nan 0.000 0.445 190 Q N -0.262 119.433 119.800 -0.176 0.000 2.050 190 Q HA -0.203 4.134 4.340 -0.005 0.000 0.202 190 Q C 2.014 178.011 176.000 -0.005 0.000 0.980 190 Q CA 1.859 57.697 55.803 0.058 0.000 0.840 190 Q CB -0.158 28.719 28.738 0.232 0.000 0.898 190 Q HN 0.652 nan 8.270 nan 0.000 0.424 191 K N 0.099 120.477 120.400 -0.037 0.000 2.097 191 K HA -0.146 4.171 4.320 -0.005 0.000 0.206 191 K C 1.439 178.013 176.600 -0.043 0.000 1.049 191 K CA 1.357 57.630 56.287 -0.023 0.000 0.933 191 K CB 0.034 32.514 32.500 -0.034 0.000 0.717 191 K HN 0.272 nan 8.250 nan 0.000 0.442 192 D N -0.826 119.522 120.400 -0.087 0.000 2.363 192 D HA 0.006 4.643 4.640 -0.005 0.000 0.220 192 D C 0.927 177.173 176.300 -0.090 0.000 0.994 192 D CA 0.820 54.767 54.000 -0.088 0.000 0.890 192 D CB 0.534 41.265 40.800 -0.114 0.000 0.906 192 D HN 0.432 nan 8.370 nan 0.000 0.530 193 G N 1.052 109.793 108.800 -0.098 0.000 2.131 193 G HA2 -0.328 3.629 3.960 -0.005 0.000 0.223 193 G HA3 -0.328 3.629 3.960 -0.005 0.000 0.223 193 G C 1.133 175.959 174.900 -0.122 0.000 0.990 193 G CA -0.000 45.056 45.100 -0.073 0.000 0.671 193 G HN 0.316 nan 8.290 nan 0.000 0.521 194 R N -0.948 119.399 120.500 -0.255 0.000 2.276 194 R HA 0.180 4.517 4.340 -0.005 0.000 0.203 194 R C 1.376 177.495 176.300 -0.300 0.000 1.017 194 R CA 0.893 56.809 56.100 -0.307 0.000 1.010 194 R CB -0.166 29.888 30.300 -0.410 0.000 0.900 194 R HN 0.421 nan 8.270 nan 0.000 0.469 195 F N 0.559 120.484 119.950 -0.041 0.000 2.765 195 F HA 0.163 4.688 4.527 -0.005 0.000 0.302 195 F C 2.049 177.792 175.800 -0.095 0.000 1.111 195 F CA -0.130 57.834 58.000 -0.060 0.000 1.359 195 F CB -0.128 38.854 39.000 -0.031 0.000 1.097 195 F HN -0.151 nan 8.300 nan 0.000 0.577 196 K N 0.682 121.110 120.400 0.047 0.000 2.063 196 K HA -0.183 4.134 4.320 -0.005 0.000 0.208 196 K C 1.453 177.988 176.600 -0.107 0.000 1.048 196 K CA 1.930 58.211 56.287 -0.010 0.000 0.928 196 K CB -0.038 32.453 32.500 -0.014 0.000 0.713 196 K HN 0.051 nan 8.250 nan 0.000 0.442 197 D N 0.499 120.782 120.400 -0.195 0.000 2.097 197 D HA -0.178 4.459 4.640 -0.005 0.000 0.197 197 D C 1.883 177.696 176.300 -0.812 0.000 0.984 197 D CA 1.497 55.272 54.000 -0.375 0.000 0.826 197 D CB -0.147 40.455 40.800 -0.329 0.000 0.973 197 D HN 0.545 nan 8.370 nan 0.000 0.460 198 E N 0.597 120.259 120.200 -0.898 0.000 2.150 198 E HA -0.113 4.234 4.350 -0.005 0.000 0.193 198 E C 0.797 177.232 176.600 -0.275 0.000 0.985 198 E CA 0.420 56.330 56.400 -0.817 0.000 0.814 198 E CB -0.079 29.424 29.700 -0.327 0.000 0.752 198 E HN 0.224 nan 8.360 nan 0.000 0.466 199 I N 2.430 122.912 120.570 -0.148 0.000 2.496 199 I HA 0.052 4.219 4.170 -0.005 0.000 0.285 199 I C -0.213 175.887 176.117 -0.029 0.000 1.080 199 I CA -0.499 60.777 61.300 -0.040 0.000 1.404 199 I CB 1.671 39.678 38.000 0.013 0.000 1.403 199 I HN -0.011 nan 8.210 nan 0.000 0.539 200 V N 9.282 129.204 119.914 0.014 0.000 2.427 200 V HA 0.444 4.561 4.120 -0.005 0.000 0.286 200 V C -2.197 173.948 176.094 0.084 0.000 1.034 200 V CA -2.074 60.249 62.300 0.038 0.000 0.893 200 V CB 1.721 33.571 31.823 0.045 0.000 0.982 200 V HN 0.526 nan 8.190 nan 0.000 0.452 201 P HA 0.174 nan 4.420 nan 0.000 0.268 201 P C -1.342 176.052 177.300 0.156 0.000 1.205 201 P CA 0.230 63.397 63.100 0.112 0.000 0.771 201 P CB 0.210 31.945 31.700 0.058 0.000 0.858 202 F N 3.592 123.583 119.950 0.069 0.000 2.482 202 F HA 0.493 5.017 4.527 -0.005 0.000 0.331 202 F C -0.478 175.362 175.800 0.067 0.000 1.115 202 F CA -0.939 57.086 58.000 0.041 0.000 0.955 202 F CB 0.778 39.778 39.000 0.000 0.000 1.136 202 F HN 0.123 nan 8.300 nan 0.000 0.452 203 I N 7.343 127.447 120.570 -0.776 0.000 2.297 203 I HA 0.223 4.390 4.170 -0.005 0.000 0.291 203 I C -0.715 175.053 176.117 -0.582 0.000 1.033 203 I CA -0.877 60.144 61.300 -0.464 0.000 1.253 203 I CB 1.116 38.915 38.000 -0.335 0.000 1.396 203 I HN 0.231 nan 8.210 nan 0.000 0.476 204 V N 7.535 127.402 119.914 -0.078 0.000 2.389 204 V HA 0.156 4.273 4.120 -0.005 0.000 0.264 204 V C 0.546 176.656 176.094 0.026 0.000 1.049 204 V CA -0.718 61.655 62.300 0.123 0.000 0.932 204 V CB 0.543 32.544 31.823 0.297 0.000 1.011 204 V HN 0.560 nan 8.190 nan 0.000 0.475 205 K N 3.839 124.240 120.400 0.001 0.000 2.249 205 K HA 0.585 4.902 4.320 -0.005 0.000 0.280 205 K C 0.312 176.920 176.600 0.012 0.000 1.033 205 K CA 0.031 56.309 56.287 -0.015 0.000 0.946 205 K CB 1.732 34.214 32.500 -0.029 0.000 1.005 205 K HN 0.869 nan 8.250 nan 0.000 0.469 206 G N 2.075 110.878 108.800 0.005 0.000 2.731 206 G HA2 0.229 4.186 3.960 -0.005 0.000 0.298 206 G HA3 0.229 4.186 3.960 -0.005 0.000 0.298 206 G C 0.722 175.623 174.900 0.003 0.000 1.424 206 G CA -0.733 44.373 45.100 0.010 0.000 1.029 206 G HN 0.395 nan 8.290 nan 0.000 0.518 207 R N 1.834 122.337 120.500 0.004 0.000 2.115 207 R HA -0.124 4.213 4.340 -0.005 0.000 0.239 207 R C 0.924 177.224 176.300 -0.000 0.000 1.133 207 R CA 1.162 57.262 56.100 0.001 0.000 0.935 207 R CB -0.561 29.740 30.300 0.002 0.000 0.853 207 R HN 0.497 nan 8.270 nan 0.000 0.433 208 K N 0.871 121.271 120.400 0.001 0.000 2.577 208 K HA 0.273 4.590 4.320 -0.005 0.000 0.210 208 K C -0.133 176.466 176.600 -0.001 0.000 1.048 208 K CA 0.365 56.651 56.287 -0.001 0.000 1.188 208 K CB 0.702 33.202 32.500 -0.001 0.000 0.910 208 K HN 0.507 nan 8.250 nan 0.000 0.483 209 G N 1.189 109.988 108.800 -0.001 0.000 2.306 209 G HA2 -0.081 3.876 3.960 -0.005 0.000 0.340 209 G HA3 -0.081 3.876 3.960 -0.005 0.000 0.340 209 G C -1.806 173.093 174.900 -0.002 0.000 1.630 209 G CA -1.116 43.983 45.100 -0.003 0.000 0.937 209 G HN -0.001 nan 8.290 nan 0.000 0.693 210 D N 0.199 120.594 120.400 -0.008 0.000 2.345 210 D HA 0.562 5.199 4.640 -0.005 0.000 0.247 210 D C 0.505 176.804 176.300 -0.002 0.000 1.108 210 D CA 0.350 54.343 54.000 -0.013 0.000 0.894 210 D CB 1.527 42.308 40.800 -0.033 0.000 1.203 210 D HN 0.423 nan 8.370 nan 0.000 0.430 211 I N 1.339 121.917 120.570 0.014 0.000 2.389 211 I HA 0.140 4.307 4.170 -0.005 0.000 0.288 211 I C 0.126 176.268 176.117 0.042 0.000 0.999 211 I CA -0.508 60.809 61.300 0.029 0.000 1.129 211 I CB 1.803 39.831 38.000 0.047 0.000 1.288 211 I HN 0.037 nan 8.210 nan 0.000 0.444 212 T N 5.837 120.411 114.554 0.032 0.000 2.780 212 T HA 0.362 4.709 4.350 -0.005 0.000 0.294 212 T C -0.106 174.648 174.700 0.089 0.000 0.949 212 T CA -0.331 61.798 62.100 0.047 0.000 1.074 212 T CB 1.081 69.961 68.868 0.020 0.000 0.910 212 T HN 0.183 nan 8.240 nan 0.000 0.501 213 V N 4.718 124.734 119.914 0.170 0.000 2.334 213 V HA 0.352 4.469 4.120 -0.005 0.000 0.281 213 V C 0.147 176.349 176.094 0.179 0.000 1.016 213 V CA -0.714 61.690 62.300 0.172 0.000 0.832 213 V CB 1.361 33.333 31.823 0.248 0.000 0.999 213 V HN 1.024 nan 8.190 nan 0.000 0.439 214 D N 2.705 123.167 120.400 0.104 0.000 2.556 214 D HA 0.364 5.001 4.640 -0.005 0.000 0.237 214 D C 0.113 176.455 176.300 0.071 0.000 1.296 214 D CA 0.128 54.184 54.000 0.093 0.000 0.807 214 D CB 0.964 41.807 40.800 0.072 0.000 1.084 214 D HN 0.534 nan 8.370 nan 0.000 0.510 215 A N 0.195 123.046 122.820 0.052 0.000 2.371 215 A HA 0.485 4.802 4.320 -0.005 0.000 0.311 215 A C -0.749 176.840 177.584 0.009 0.000 1.068 215 A CA -0.754 51.312 52.037 0.047 0.000 0.744 215 A CB 1.111 20.145 19.000 0.055 0.000 1.239 215 A HN -0.018 nan 8.150 nan 0.000 0.435 216 D N 2.336 122.734 120.400 -0.003 0.000 2.368 216 D HA 0.047 4.684 4.640 -0.005 0.000 0.268 216 D C 1.056 177.366 176.300 0.016 0.000 1.298 216 D CA 0.545 54.522 54.000 -0.037 0.000 0.938 216 D CB 0.793 41.515 40.800 -0.130 0.000 1.101 216 D HN 0.755 nan 8.370 nan 0.000 0.509 217 E N 1.695 121.894 120.200 -0.001 0.000 2.478 217 E HA -0.153 4.194 4.350 -0.005 0.000 0.194 217 E C 1.109 177.771 176.600 0.103 0.000 1.045 217 E CA 0.089 56.502 56.400 0.021 0.000 0.868 217 E CB -0.021 29.650 29.700 -0.048 0.000 0.885 217 E HN 0.448 nan 8.360 nan 0.000 0.505 218 Y N 1.724 122.012 120.300 -0.020 0.000 2.517 218 Y HA 0.261 4.808 4.550 -0.005 0.000 0.281 218 Y C 0.543 176.461 175.900 0.029 0.000 1.125 218 Y CA -0.722 57.379 58.100 0.002 0.000 1.283 218 Y CB 0.326 38.783 38.460 -0.004 0.000 1.042 218 Y HN -0.117 nan 8.280 nan 0.000 0.547 219 I N 3.964 124.542 120.570 0.014 0.000 2.668 219 I HA -0.038 4.129 4.170 -0.005 0.000 0.285 219 I C 0.050 176.184 176.117 0.028 0.000 1.168 219 I CA 0.483 61.766 61.300 -0.028 0.000 1.424 219 I CB 0.302 38.327 38.000 0.042 0.000 1.377 219 I HN 0.064 nan 8.210 nan 0.000 0.560 220 R N 5.440 125.905 120.500 -0.059 0.000 2.265 220 R HA 0.404 4.742 4.340 -0.005 0.000 0.314 220 R C -0.825 175.530 176.300 0.092 0.000 1.053 220 R CA -0.901 55.211 56.100 0.020 0.000 0.931 220 R CB 0.416 30.675 30.300 -0.068 0.000 1.024 220 R HN 0.453 nan 8.270 nan 0.000 0.457 221 H N 0.842 119.882 119.070 -0.049 0.000 2.610 221 H HA 0.220 4.773 4.556 -0.005 0.000 0.336 221 H C 1.207 176.516 175.328 -0.031 0.000 1.087 221 H CA 0.426 56.455 56.048 -0.032 0.000 1.405 221 H CB 1.319 31.068 29.762 -0.021 0.000 1.460 221 H HN 0.961 nan 8.280 nan 0.000 0.538 222 G N 1.784 110.611 108.800 0.045 0.000 2.295 222 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.287 222 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.287 222 G C 0.391 175.294 174.900 0.005 0.000 1.055 222 G CA 0.113 45.224 45.100 0.019 0.000 0.922 222 G HN 0.911 nan 8.290 nan 0.000 0.503 223 A N 0.227 123.040 122.820 -0.011 0.000 2.477 223 A HA 0.678 4.995 4.320 -0.005 0.000 0.246 223 A C 1.016 178.592 177.584 -0.014 0.000 1.078 223 A CA 1.145 53.172 52.037 -0.017 0.000 0.770 223 A CB 0.297 19.277 19.000 -0.033 0.000 1.011 223 A HN 1.903 nan 8.150 nan 0.000 0.494 224 T N 0.655 115.205 114.554 -0.007 0.000 2.918 224 T HA 0.459 4.806 4.350 -0.005 0.000 0.286 224 T C 1.005 175.705 174.700 0.001 0.000 1.026 224 T CA -0.415 61.683 62.100 -0.003 0.000 1.031 224 T CB 1.108 69.976 68.868 -0.000 0.000 1.046 224 T HN 0.666 nan 8.240 nan 0.000 0.479 225 L N 0.509 121.735 121.223 0.004 0.000 2.083 225 L HA -0.028 4.309 4.340 -0.005 0.000 0.209 225 L C 1.821 178.699 176.870 0.014 0.000 1.083 225 L CA 1.845 56.692 54.840 0.012 0.000 0.752 225 L CB -0.472 41.595 42.059 0.013 0.000 0.899 225 L HN 0.685 nan 8.230 nan 0.000 0.433 226 D N -0.152 120.254 120.400 0.010 0.000 2.123 226 D HA -0.200 4.437 4.640 -0.005 0.000 0.196 226 D C 2.482 178.788 176.300 0.010 0.000 0.992 226 D CA 1.644 55.650 54.000 0.010 0.000 0.833 226 D CB -0.232 40.572 40.800 0.007 0.000 0.954 226 D HN 0.557 nan 8.370 nan 0.000 0.455 227 S N 0.195 115.900 115.700 0.007 0.000 2.359 227 S HA -0.281 4.186 4.470 -0.005 0.000 0.223 227 S C 2.063 176.670 174.600 0.012 0.000 1.039 227 S CA 1.617 59.821 58.200 0.007 0.000 1.042 227 S CB -0.449 62.752 63.200 0.002 0.000 0.915 227 S HN 0.105 nan 8.310 nan 0.000 0.439 228 M N 2.176 121.785 119.600 0.016 0.000 2.117 228 M HA 0.176 4.653 4.480 -0.005 0.000 0.262 228 M C 2.368 178.686 176.300 0.029 0.000 1.065 228 M CA 1.562 56.878 55.300 0.026 0.000 1.114 228 M CB -0.882 31.738 32.600 0.034 0.000 1.361 228 M HN 0.505 nan 8.290 nan 0.000 0.408 229 A N -0.677 122.158 122.820 0.024 0.000 1.972 229 A HA -0.161 4.156 4.320 -0.005 0.000 0.219 229 A C 2.104 179.699 177.584 0.018 0.000 1.169 229 A CA 1.524 53.575 52.037 0.023 0.000 0.635 229 A CB -0.608 18.404 19.000 0.020 0.000 0.810 229 A HN 0.498 nan 8.150 nan 0.000 0.446 230 K N -0.643 119.765 120.400 0.014 0.000 2.432 230 K HA 0.175 4.492 4.320 -0.005 0.000 0.196 230 K C -0.095 176.509 176.600 0.008 0.000 1.038 230 K CA -0.050 56.243 56.287 0.010 0.000 0.986 230 K CB -0.175 32.329 32.500 0.007 0.000 0.782 230 K HN 0.435 nan 8.250 nan 0.000 0.485 231 L N 1.775 123.005 121.223 0.011 0.000 2.417 231 L HA 0.112 4.449 4.340 -0.005 0.000 0.268 231 L C 0.360 177.231 176.870 0.001 0.000 1.158 231 L CA -0.318 54.525 54.840 0.006 0.000 0.819 231 L CB 0.487 42.554 42.059 0.014 0.000 1.112 231 L HN -0.039 nan 8.230 nan 0.000 0.458 232 R N 2.436 122.928 120.500 -0.013 0.000 2.539 232 R HA 0.259 4.596 4.340 -0.005 0.000 0.275 232 R C -2.275 174.006 176.300 -0.033 0.000 1.077 232 R CA -1.413 54.674 56.100 -0.022 0.000 1.097 232 R CB -0.009 30.271 30.300 -0.033 0.000 1.018 232 R HN 0.333 nan 8.270 nan 0.000 0.483 233 P HA -0.041 nan 4.420 nan 0.000 0.265 233 P C -0.450 176.782 177.300 -0.114 0.000 1.193 233 P CA 0.330 63.414 63.100 -0.026 0.000 0.765 233 P CB 0.996 32.696 31.700 -0.001 0.000 0.823 234 A N 1.767 124.457 122.820 -0.216 0.000 2.095 234 A HA 0.101 4.418 4.320 -0.005 0.000 0.212 234 A C 0.963 178.039 177.584 -0.848 0.000 1.162 234 A CA 1.004 52.668 52.037 -0.621 0.000 0.753 234 A CB -0.634 17.805 19.000 -0.935 0.000 0.840 234 A HN 0.523 nan 8.150 nan 0.000 0.468 235 F N -1.309 118.609 119.950 -0.054 0.000 2.784 235 F HA 0.304 4.829 4.527 -0.004 0.000 0.316 235 F C 0.266 176.025 175.800 -0.069 0.000 1.026 235 F CA -0.541 57.413 58.000 -0.075 0.000 1.188 235 F CB 0.718 39.659 39.000 -0.099 0.000 0.999 235 F HN 0.030 nan 8.300 nan 0.000 0.605 236 D N 0.049 120.509 120.400 0.100 0.000 2.738 236 D HA 0.242 4.879 4.640 -0.005 0.000 0.237 236 D C 0.453 176.760 176.300 0.011 0.000 1.123 236 D CA -0.178 53.843 54.000 0.035 0.000 0.856 236 D CB 2.177 42.987 40.800 0.016 0.000 1.552 236 D HN -0.279 nan 8.370 nan 0.000 0.480 237 K N 1.120 121.521 120.400 0.002 0.000 2.288 237 K HA -0.016 4.301 4.320 -0.005 0.000 0.201 237 K C 0.684 177.284 176.600 -0.001 0.000 1.048 237 K CA 0.909 57.194 56.287 -0.005 0.000 0.956 237 K CB 0.078 32.576 32.500 -0.004 0.000 0.746 237 K HN 0.554 nan 8.250 nan 0.000 0.461 238 E N -0.343 119.859 120.200 0.002 0.000 2.585 238 E HA 0.259 4.606 4.350 -0.005 0.000 0.206 238 E C 0.582 177.186 176.600 0.006 0.000 1.007 238 E CA -0.356 56.047 56.400 0.003 0.000 1.028 238 E CB 0.499 30.201 29.700 0.002 0.000 1.087 238 E HN 0.056 nan 8.360 nan 0.000 0.455 239 G N 0.355 109.162 108.800 0.012 0.000 2.543 239 G HA2 0.174 4.131 3.960 -0.005 0.000 0.290 239 G HA3 0.174 4.131 3.960 -0.005 0.000 0.290 239 G C 0.359 175.277 174.900 0.029 0.000 1.310 239 G CA 0.001 45.114 45.100 0.021 0.000 1.025 239 G HN 0.095 nan 8.290 nan 0.000 0.502 240 T N -1.898 112.680 114.554 0.040 0.000 2.958 240 T HA 0.201 4.548 4.350 -0.005 0.000 0.256 240 T C 0.381 175.129 174.700 0.080 0.000 0.983 240 T CA 0.018 62.148 62.100 0.048 0.000 0.924 240 T CB 0.073 68.962 68.868 0.036 0.000 1.136 240 T HN 0.191 nan 8.240 nan 0.000 0.506 241 V N 3.754 123.739 119.914 0.118 0.000 2.465 241 V HA 0.577 4.694 4.120 -0.005 0.000 0.279 241 V C 0.691 176.927 176.094 0.237 0.000 1.045 241 V CA -0.329 62.094 62.300 0.204 0.000 0.938 241 V CB 0.981 32.934 31.823 0.217 0.000 0.986 241 V HN 0.644 nan 8.190 nan 0.000 0.467 242 T N 1.503 116.185 114.554 0.213 0.000 2.858 242 T HA 0.678 5.025 4.350 -0.005 0.000 0.285 242 T C 0.997 175.791 174.700 0.157 0.000 1.052 242 T CA -0.060 62.109 62.100 0.115 0.000 1.009 242 T CB 1.964 70.874 68.868 0.070 0.000 1.241 242 T HN 0.628 nan 8.240 nan 0.000 0.542 243 A N -0.083 122.777 122.820 0.065 0.000 2.067 243 A HA 0.271 4.588 4.320 -0.005 0.000 0.219 243 A C 2.187 179.839 177.584 0.115 0.000 1.158 243 A CA 1.582 53.673 52.037 0.090 0.000 0.661 243 A CB -1.420 17.600 19.000 0.033 0.000 0.801 243 A HN 1.103 nan 8.150 nan 0.000 0.452 244 G N 0.582 109.438 108.800 0.094 0.000 2.453 244 G HA2 -0.113 3.844 3.960 -0.005 0.000 0.215 244 G HA3 -0.113 3.844 3.960 -0.005 0.000 0.215 244 G C 1.002 175.968 174.900 0.109 0.000 1.147 244 G CA 0.921 46.070 45.100 0.081 0.000 0.802 244 G HN 0.751 nan 8.290 nan 0.000 0.535 245 N N 0.049 118.839 118.700 0.149 0.000 2.214 245 N HA 0.465 5.202 4.740 -0.005 0.000 0.214 245 N C 0.286 175.928 175.510 0.221 0.000 1.132 245 N CA 0.159 53.317 53.050 0.180 0.000 0.856 245 N CB 0.490 39.079 38.487 0.170 0.000 1.020 245 N HN 0.255 nan 8.380 nan 0.000 0.509 246 A N -0.566 122.386 122.820 0.221 0.000 2.311 246 A HA 0.697 5.014 4.320 -0.005 0.000 0.334 246 A C 0.206 177.812 177.584 0.037 0.000 1.139 246 A CA -0.659 51.462 52.037 0.139 0.000 0.830 246 A CB 1.076 20.269 19.000 0.322 0.000 1.234 246 A HN 0.223 nan 8.150 nan 0.000 0.483 247 S N -0.343 115.271 115.700 -0.143 0.000 2.626 247 S HA 0.574 5.041 4.470 -0.005 0.000 0.257 247 S C 0.737 175.358 174.600 0.035 0.000 1.288 247 S CA 0.232 58.431 58.200 -0.001 0.000 0.980 247 S CB 0.512 63.674 63.200 -0.063 0.000 0.975 247 S HN 1.348 nan 8.310 nan 0.000 0.577 248 G N -0.107 108.696 108.800 0.006 0.000 2.795 248 G HA2 0.590 4.547 3.960 -0.005 0.000 0.267 248 G HA3 0.590 4.547 3.960 -0.005 0.000 0.267 248 G C -1.283 173.458 174.900 -0.264 0.000 1.362 248 G CA -0.922 44.073 45.100 -0.176 0.000 1.048 248 G HN 0.717 nan 8.290 nan 0.000 0.547 249 L N 0.816 121.823 121.223 -0.360 0.000 2.264 249 L HA 0.474 4.811 4.340 -0.005 0.000 0.289 249 L C -0.574 176.145 176.870 -0.251 0.000 1.044 249 L CA -0.551 54.046 54.840 -0.405 0.000 0.807 249 L CB 1.122 42.659 42.059 -0.870 0.000 1.192 249 L HN 0.445 nan 8.230 nan 0.000 0.425 250 N N 1.146 119.760 118.700 -0.144 0.000 2.610 250 N HA 0.511 5.248 4.740 -0.005 0.000 0.264 250 N C -1.839 173.673 175.510 0.004 0.000 1.348 250 N CA -0.920 52.081 53.050 -0.081 0.000 0.819 250 N CB 1.906 40.293 38.487 -0.167 0.000 1.521 250 N HN 0.383 nan 8.380 nan 0.000 0.497 251 D N -0.413 120.021 120.400 0.057 0.000 2.481 251 D HA 0.779 5.416 4.640 -0.005 0.000 0.244 251 D C -0.145 176.226 176.300 0.118 0.000 1.057 251 D CA -0.266 53.793 54.000 0.097 0.000 0.848 251 D CB 1.936 42.858 40.800 0.205 0.000 1.388 251 D HN 0.662 nan 8.370 nan 0.000 0.475 252 G N -0.742 108.059 108.800 0.001 0.000 2.316 252 G HA2 0.626 4.583 3.960 -0.005 0.000 0.296 252 G HA3 0.626 4.583 3.960 -0.005 0.000 0.296 252 G C -1.951 172.885 174.900 -0.107 0.000 1.399 252 G CA -0.222 44.854 45.100 -0.040 0.000 0.833 252 G HN 0.618 nan 8.290 nan 0.000 0.565 253 A N -1.211 121.540 122.820 -0.115 0.000 2.566 253 A HA 1.157 5.474 4.320 -0.005 0.000 0.292 253 A C -0.290 177.263 177.584 -0.051 0.000 1.112 253 A CA 0.196 52.177 52.037 -0.094 0.000 0.707 253 A CB 1.617 20.538 19.000 -0.132 0.000 1.302 253 A HN 2.643 nan 8.150 nan 0.000 0.409 254 A N -0.598 122.201 122.820 -0.035 0.000 2.589 254 A HA 1.007 5.324 4.320 -0.005 0.000 0.296 254 A C -0.545 177.032 177.584 -0.011 0.000 1.062 254 A CA 0.172 52.204 52.037 -0.008 0.000 0.686 254 A CB 0.945 19.948 19.000 0.007 0.000 1.282 254 A HN 2.726 nan 8.150 nan 0.000 0.404 255 A N -0.229 122.596 122.820 0.008 0.000 2.581 255 A HA 1.060 5.377 4.320 -0.005 0.000 0.290 255 A C -0.641 176.952 177.584 0.014 0.000 1.119 255 A CA -0.037 51.997 52.037 -0.006 0.000 0.670 255 A CB 0.787 19.773 19.000 -0.023 0.000 1.280 255 A HN 2.681 nan 8.150 nan 0.000 0.425 256 A N 0.100 122.914 122.820 -0.009 0.000 2.475 256 A HA 0.705 5.022 4.320 -0.005 0.000 0.301 256 A C -1.367 176.205 177.584 -0.020 0.000 1.059 256 A CA -0.418 51.614 52.037 -0.008 0.000 0.710 256 A CB 1.388 20.375 19.000 -0.021 0.000 1.288 256 A HN 1.558 nan 8.150 nan 0.000 0.408 257 L N 3.240 124.456 121.223 -0.011 0.000 2.282 257 L HA 0.673 5.010 4.340 -0.005 0.000 0.288 257 L C -1.411 175.447 176.870 -0.019 0.000 1.033 257 L CA -0.377 54.454 54.840 -0.015 0.000 0.807 257 L CB 0.665 42.723 42.059 -0.002 0.000 1.209 257 L HN 0.729 nan 8.230 nan 0.000 0.423 258 L N 6.482 127.691 121.223 -0.024 0.000 2.342 258 L HA 0.678 5.016 4.340 -0.005 0.000 0.271 258 L C 0.005 176.867 176.870 -0.014 0.000 1.008 258 L CA -0.560 54.267 54.840 -0.022 0.000 0.818 258 L CB 1.963 44.003 42.059 -0.033 0.000 1.296 258 L HN 0.724 nan 8.230 nan 0.000 0.427 259 M N -0.153 119.442 119.600 -0.009 0.000 2.949 259 M HA 0.487 4.964 4.480 -0.005 0.000 0.270 259 M C -0.616 175.684 176.300 0.001 0.000 1.221 259 M CA -0.791 54.507 55.300 -0.002 0.000 0.818 259 M CB 2.012 34.611 32.600 -0.000 0.000 1.635 259 M HN 0.473 nan 8.290 nan 0.000 0.492 260 S N -0.321 115.382 115.700 0.004 0.000 2.584 260 S HA 0.109 4.576 4.470 -0.005 0.000 0.270 260 S C 0.704 175.308 174.600 0.007 0.000 1.346 260 S CA 0.502 58.706 58.200 0.007 0.000 1.018 260 S CB 1.161 64.367 63.200 0.009 0.000 0.899 260 S HN 0.961 nan 8.310 nan 0.000 0.542 261 E N 1.854 122.060 120.200 0.010 0.000 2.097 261 E HA -0.217 4.130 4.350 -0.005 0.000 0.196 261 E C 2.134 178.740 176.600 0.010 0.000 1.000 261 E CA 1.473 57.880 56.400 0.011 0.000 0.804 261 E CB -0.604 29.105 29.700 0.015 0.000 0.740 261 E HN 0.880 nan 8.360 nan 0.000 0.454 262 A N 0.574 123.400 122.820 0.010 0.000 1.969 262 A HA -0.202 4.115 4.320 -0.005 0.000 0.218 262 A C 1.974 179.563 177.584 0.008 0.000 1.169 262 A CA 1.572 53.614 52.037 0.010 0.000 0.635 262 A CB -0.470 18.536 19.000 0.010 0.000 0.810 262 A HN 0.401 nan 8.150 nan 0.000 0.445 263 E N 0.075 120.280 120.200 0.008 0.000 2.077 263 E HA -0.095 4.252 4.350 -0.005 0.000 0.193 263 E C 2.064 178.668 176.600 0.006 0.000 0.989 263 E CA 1.217 57.621 56.400 0.007 0.000 0.800 263 E CB -0.290 29.414 29.700 0.006 0.000 0.746 263 E HN 0.519 nan 8.360 nan 0.000 0.452 264 A N 0.194 123.017 122.820 0.006 0.000 1.902 264 A HA -0.189 4.128 4.320 -0.005 0.000 0.217 264 A C 2.356 179.944 177.584 0.006 0.000 1.181 264 A CA 1.826 53.866 52.037 0.005 0.000 0.623 264 A CB -0.948 18.054 19.000 0.003 0.000 0.818 264 A HN 0.335 nan 8.150 nan 0.000 0.443 265 S N -0.550 115.154 115.700 0.007 0.000 2.348 265 S HA -0.204 4.263 4.470 -0.005 0.000 0.221 265 S C 2.200 176.804 174.600 0.007 0.000 1.033 265 S CA 1.475 59.680 58.200 0.007 0.000 1.010 265 S CB -0.368 62.837 63.200 0.008 0.000 0.891 265 S HN 0.617 nan 8.310 nan 0.000 0.442 266 R N 0.364 120.868 120.500 0.007 0.000 2.103 266 R HA -0.062 4.275 4.340 -0.005 0.000 0.242 266 R C 2.437 178.741 176.300 0.007 0.000 1.142 266 R CA 1.701 57.805 56.100 0.007 0.000 0.960 266 R CB -0.339 29.965 30.300 0.007 0.000 0.858 266 R HN 0.396 nan 8.270 nan 0.000 0.439 267 R N -0.433 120.071 120.500 0.007 0.000 2.307 267 R HA 0.030 4.367 4.340 -0.005 0.000 0.199 267 R C 1.090 177.394 176.300 0.007 0.000 1.000 267 R CA 0.569 56.674 56.100 0.007 0.000 1.023 267 R CB 0.186 30.490 30.300 0.007 0.000 0.908 267 R HN 0.444 nan 8.270 nan 0.000 0.473 268 G N 1.389 110.193 108.800 0.007 0.000 2.179 268 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.257 268 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.257 268 G C 0.118 175.022 174.900 0.007 0.000 1.010 268 G CA -0.067 45.037 45.100 0.007 0.000 0.736 268 G HN 0.255 nan 8.290 nan 0.000 0.513 269 I N 0.185 120.759 120.570 0.006 0.000 2.474 269 I HA 0.265 4.432 4.170 -0.005 0.000 0.287 269 I C 0.706 176.825 176.117 0.003 0.000 1.048 269 I CA -0.478 60.825 61.300 0.006 0.000 1.383 269 I CB 1.369 39.372 38.000 0.004 0.000 1.412 269 I HN 0.103 nan 8.210 nan 0.000 0.531 270 Q N 9.254 129.056 119.800 0.002 0.000 2.456 270 Q HA 0.375 4.712 4.340 -0.005 0.000 0.234 270 Q C -2.464 173.529 176.000 -0.012 0.000 1.061 270 Q CA -2.066 53.736 55.803 -0.002 0.000 0.896 270 Q CB 0.589 29.328 28.738 0.001 0.000 1.233 270 Q HN 0.222 nan 8.270 nan 0.000 0.506 271 P HA 0.027 nan 4.420 nan 0.000 0.274 271 P C 0.084 177.354 177.300 -0.050 0.000 1.246 271 P CA -0.526 62.557 63.100 -0.028 0.000 0.795 271 P CB 0.776 32.465 31.700 -0.018 0.000 1.006 272 L N -0.190 120.982 121.223 -0.085 0.000 2.395 272 L HA 0.273 4.610 4.340 -0.005 0.000 0.218 272 L C 1.249 178.068 176.870 -0.085 0.000 1.130 272 L CA 1.231 55.989 54.840 -0.136 0.000 0.826 272 L CB -1.460 40.452 42.059 -0.246 0.000 0.941 272 L HN 0.738 nan 8.230 nan 0.000 0.451 273 G N -1.169 107.603 108.800 -0.046 0.000 2.340 273 G HA2 0.260 4.217 3.960 -0.005 0.000 0.298 273 G HA3 0.260 4.217 3.960 -0.005 0.000 0.298 273 G C -1.354 173.550 174.900 0.007 0.000 1.498 273 G CA -0.965 44.130 45.100 -0.009 0.000 0.847 273 G HN -0.035 nan 8.290 nan 0.000 0.594 274 R N 0.416 120.937 120.500 0.034 0.000 2.393 274 R HA 0.610 4.947 4.340 -0.005 0.000 0.310 274 R C -0.147 176.180 176.300 0.045 0.000 0.968 274 R CA -0.903 55.219 56.100 0.037 0.000 0.867 274 R CB 0.844 31.174 30.300 0.049 0.000 1.124 274 R HN 0.426 nan 8.270 nan 0.000 0.450 275 I N 6.732 127.319 120.570 0.029 0.000 2.471 275 I HA -0.054 4.113 4.170 -0.005 0.000 0.294 275 I C 1.673 177.801 176.117 0.018 0.000 1.123 275 I CA -0.164 61.154 61.300 0.030 0.000 1.336 275 I CB 1.080 39.096 38.000 0.026 0.000 1.430 275 I HN 0.629 nan 8.210 nan 0.000 0.533 276 V N 2.876 122.776 119.914 -0.025 0.000 2.649 276 V HA 0.099 4.216 4.120 -0.005 0.000 0.248 276 V C 0.797 176.804 176.094 -0.144 0.000 1.054 276 V CA 1.215 63.446 62.300 -0.115 0.000 1.073 276 V CB -0.151 31.516 31.823 -0.260 0.000 0.699 276 V HN 0.789 nan 8.190 nan 0.000 0.463 277 S N -1.008 114.632 115.700 -0.100 0.000 2.627 277 S HA 0.600 5.067 4.470 -0.005 0.000 0.268 277 S C -1.508 173.159 174.600 0.111 0.000 1.130 277 S CA -0.286 57.883 58.200 -0.052 0.000 0.819 277 S CB 1.335 64.403 63.200 -0.220 0.000 1.100 277 S HN 1.489 nan 8.310 nan 0.000 0.465 278 W N 0.337 121.595 121.300 -0.070 0.000 3.066 278 W HA 0.834 5.488 4.660 -0.009 0.000 0.330 278 W C -1.786 174.720 176.519 -0.021 0.000 1.253 278 W CA -0.779 56.545 57.345 -0.034 0.000 1.187 278 W CB 0.936 30.386 29.460 -0.017 0.000 1.434 278 W HN 1.518 nan 8.180 nan 0.000 0.572 279 A N 1.213 123.859 122.820 -0.291 0.000 2.594 279 A HA 0.712 5.029 4.320 -0.005 0.000 0.295 279 A C -1.553 175.961 177.584 -0.117 0.000 1.071 279 A CA -0.467 51.250 52.037 -0.533 0.000 0.685 279 A CB 1.770 20.596 19.000 -0.291 0.000 1.285 279 A HN 0.801 nan 8.150 nan 0.000 0.405 280 T N 0.276 114.752 114.554 -0.131 0.000 2.916 280 T HA 0.662 5.009 4.350 -0.005 0.000 0.298 280 T C -1.484 173.222 174.700 0.010 0.000 1.031 280 T CA -0.289 61.858 62.100 0.077 0.000 0.993 280 T CB 1.092 70.116 68.868 0.260 0.000 1.045 280 T HN 1.183 nan 8.240 nan 0.000 0.454 281 V N 2.857 122.789 119.914 0.030 0.000 3.007 281 V HA 0.832 4.949 4.120 -0.005 0.000 0.311 281 V C 0.808 176.922 176.094 0.033 0.000 1.120 281 V CA -0.876 61.432 62.300 0.014 0.000 0.980 281 V CB 2.197 34.017 31.823 -0.005 0.000 1.033 281 V HN 1.084 nan 8.190 nan 0.000 0.429 282 G N 0.891 109.706 108.800 0.024 0.000 2.451 282 G HA2 0.720 4.677 3.960 -0.005 0.000 0.303 282 G HA3 0.720 4.677 3.960 -0.005 0.000 0.303 282 G C -0.534 174.381 174.900 0.023 0.000 1.166 282 G CA -0.073 45.043 45.100 0.027 0.000 0.884 282 G HN 1.228 nan 8.290 nan 0.000 0.514 283 V N -1.905 118.028 119.914 0.031 0.000 3.165 283 V HA 0.583 4.700 4.120 -0.005 0.000 0.309 283 V C -0.465 175.648 176.094 0.032 0.000 1.267 283 V CA -1.294 61.025 62.300 0.033 0.000 1.067 283 V CB 1.698 33.549 31.823 0.047 0.000 1.082 283 V HN 0.624 nan 8.190 nan 0.000 0.451 284 D N 1.237 121.660 120.400 0.039 0.000 2.458 284 D HA 0.216 4.853 4.640 -0.005 0.000 0.243 284 D C -1.715 174.640 176.300 0.093 0.000 1.146 284 D CA -0.971 53.060 54.000 0.052 0.000 0.877 284 D CB 2.023 42.855 40.800 0.053 0.000 1.176 284 D HN 0.376 nan 8.370 nan 0.000 0.461 285 P HA -0.163 nan 4.420 nan 0.000 0.216 285 P C 1.041 178.473 177.300 0.220 0.000 1.150 285 P CA 1.371 64.604 63.100 0.222 0.000 0.843 285 P CB 0.242 32.160 31.700 0.364 0.000 0.787 286 K N -0.548 119.954 120.400 0.169 0.000 2.211 286 K HA -0.057 4.260 4.320 -0.005 0.000 0.204 286 K C 0.890 177.517 176.600 0.044 0.000 1.047 286 K CA 1.375 57.693 56.287 0.051 0.000 0.935 286 K CB -0.228 32.202 32.500 -0.117 0.000 0.728 286 K HN 0.175 nan 8.250 nan 0.000 0.452 287 V N -1.047 118.899 119.914 0.055 0.000 2.727 287 V HA 0.128 4.245 4.120 -0.005 0.000 0.336 287 V C 0.832 176.957 176.094 0.051 0.000 1.228 287 V CA -0.548 61.778 62.300 0.043 0.000 1.270 287 V CB 0.157 32.022 31.823 0.069 0.000 1.486 287 V HN 0.110 nan 8.190 nan 0.000 0.638 288 M N 0.682 120.319 119.600 0.062 0.000 2.267 288 M HA 0.198 4.675 4.480 -0.005 0.000 0.263 288 M C 1.755 178.089 176.300 0.057 0.000 1.063 288 M CA 2.558 57.903 55.300 0.074 0.000 1.090 288 M CB -1.281 31.379 32.600 0.100 0.000 1.392 288 M HN 0.315 nan 8.290 nan 0.000 0.422 289 G N 0.039 108.858 108.800 0.031 0.000 2.535 289 G HA2 -0.133 3.824 3.960 -0.005 0.000 0.218 289 G HA3 -0.133 3.824 3.960 -0.005 0.000 0.218 289 G C 1.539 176.424 174.900 -0.026 0.000 1.122 289 G CA 1.113 46.223 45.100 0.017 0.000 0.769 289 G HN 0.714 nan 8.290 nan 0.000 0.549 290 T N -2.143 112.403 114.554 -0.013 0.000 3.118 290 T HA 0.179 4.526 4.350 -0.005 0.000 0.260 290 T C 2.348 177.056 174.700 0.014 0.000 1.139 290 T CA 1.054 63.146 62.100 -0.013 0.000 1.085 290 T CB 0.050 68.954 68.868 0.059 0.000 0.934 290 T HN 0.149 nan 8.240 nan 0.000 0.518 291 G N 2.805 111.625 108.800 0.034 0.000 2.505 291 G HA2 -0.166 3.791 3.960 -0.005 0.000 0.220 291 G HA3 -0.166 3.791 3.960 -0.005 0.000 0.220 291 G C -0.576 174.351 174.900 0.044 0.000 1.145 291 G CA 0.774 45.902 45.100 0.046 0.000 0.761 291 G HN 0.483 nan 8.290 nan 0.000 0.571 292 P HA 0.012 nan 4.420 nan 0.000 0.222 292 P C 1.754 179.074 177.300 0.035 0.000 1.147 292 P CA 0.483 63.623 63.100 0.067 0.000 0.790 292 P CB 0.019 31.777 31.700 0.096 0.000 0.780 293 I N 0.965 121.529 120.570 -0.010 0.000 2.110 293 I HA -0.132 4.035 4.170 -0.005 0.000 0.236 293 I C -0.357 175.746 176.117 -0.022 0.000 1.068 293 I CA 1.829 63.100 61.300 -0.047 0.000 1.333 293 I CB -1.927 36.055 38.000 -0.031 0.000 1.054 293 I HN 0.033 nan 8.210 nan 0.000 0.402 294 P HA -0.151 nan 4.420 nan 0.000 0.218 294 P C 1.291 178.589 177.300 -0.003 0.000 1.149 294 P CA 1.919 65.017 63.100 -0.002 0.000 0.817 294 P CB -0.003 31.700 31.700 0.005 0.000 0.785 295 A N 0.115 122.945 122.820 0.016 0.000 1.897 295 A HA -0.083 4.234 4.320 -0.005 0.000 0.215 295 A C 2.479 180.085 177.584 0.036 0.000 1.181 295 A CA 1.859 53.911 52.037 0.024 0.000 0.620 295 A CB -1.332 17.705 19.000 0.061 0.000 0.821 295 A HN 0.164 nan 8.150 nan 0.000 0.443 296 S N -0.461 115.277 115.700 0.063 0.000 2.371 296 S HA -0.091 4.376 4.470 -0.005 0.000 0.224 296 S C 2.066 176.703 174.600 0.060 0.000 1.029 296 S CA 1.114 59.380 58.200 0.110 0.000 0.978 296 S CB -0.280 63.025 63.200 0.174 0.000 0.833 296 S HN 0.582 nan 8.310 nan 0.000 0.466 297 R N 1.174 121.678 120.500 0.007 0.000 2.091 297 R HA -0.065 4.272 4.340 -0.005 0.000 0.238 297 R C 2.334 178.628 176.300 -0.010 0.000 1.136 297 R CA 1.293 57.391 56.100 -0.003 0.000 0.959 297 R CB -0.234 30.052 30.300 -0.024 0.000 0.856 297 R HN 0.094 nan 8.270 nan 0.000 0.437 298 K N 0.981 121.362 120.400 -0.031 0.000 2.057 298 K HA -0.043 4.274 4.320 -0.005 0.000 0.207 298 K C 1.848 178.391 176.600 -0.095 0.000 1.049 298 K CA 1.738 57.983 56.287 -0.070 0.000 0.931 298 K CB -0.450 31.993 32.500 -0.095 0.000 0.714 298 K HN 0.155 nan 8.250 nan 0.000 0.440 299 A N 0.514 123.290 122.820 -0.073 0.000 1.902 299 A HA -0.090 4.227 4.320 -0.005 0.000 0.217 299 A C 2.274 179.796 177.584 -0.103 0.000 1.181 299 A CA 1.558 53.538 52.037 -0.094 0.000 0.623 299 A CB -0.644 18.346 19.000 -0.018 0.000 0.818 299 A HN 0.307 nan 8.150 nan 0.000 0.443 300 L N -0.807 120.408 121.223 -0.014 0.000 2.093 300 L HA -0.176 4.161 4.340 -0.005 0.000 0.208 300 L C 2.648 179.511 176.870 -0.011 0.000 1.085 300 L CA 1.677 56.540 54.840 0.038 0.000 0.755 300 L CB -0.466 41.690 42.059 0.162 0.000 0.904 300 L HN 0.637 nan 8.230 nan 0.000 0.435 301 E N 0.677 120.861 120.200 -0.026 0.000 2.077 301 E HA -0.250 4.097 4.350 -0.005 0.000 0.193 301 E C 2.328 178.881 176.600 -0.078 0.000 0.989 301 E CA 1.215 57.595 56.400 -0.034 0.000 0.800 301 E CB 0.060 29.737 29.700 -0.039 0.000 0.746 301 E HN 0.375 nan 8.360 nan 0.000 0.452 302 R N -0.209 120.216 120.500 -0.126 0.000 2.115 302 R HA -0.056 4.281 4.340 -0.005 0.000 0.230 302 R C 2.288 178.464 176.300 -0.206 0.000 1.111 302 R CA 1.035 57.039 56.100 -0.160 0.000 0.976 302 R CB -0.166 30.015 30.300 -0.198 0.000 0.870 302 R HN 0.193 nan 8.270 nan 0.000 0.445 303 A N -0.017 122.610 122.820 -0.320 0.000 2.119 303 A HA 0.143 4.460 4.320 -0.005 0.000 0.216 303 A C 1.467 178.819 177.584 -0.387 0.000 1.152 303 A CA 0.892 52.583 52.037 -0.577 0.000 0.708 303 A CB -0.134 18.114 19.000 -1.254 0.000 0.805 303 A HN 0.438 nan 8.150 nan 0.000 0.460 304 G N -2.704 106.014 108.800 -0.137 0.000 2.176 304 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.252 304 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.252 304 G C -0.338 174.745 174.900 0.304 0.000 1.024 304 G CA 0.312 45.448 45.100 0.061 0.000 0.755 304 G HN 0.359 nan 8.290 nan 0.000 0.507 305 W N 0.327 121.641 121.300 0.024 0.000 2.570 305 W HA 0.707 5.365 4.660 -0.003 0.000 0.337 305 W C 0.610 177.150 176.519 0.036 0.000 1.067 305 W CA -1.714 55.650 57.345 0.033 0.000 1.229 305 W CB 0.950 30.437 29.460 0.045 0.000 1.355 305 W HN 0.023 nan 8.180 nan 0.000 0.555 306 K N 2.038 122.585 120.400 0.245 0.000 2.087 306 K HA 0.319 4.636 4.320 -0.005 0.000 0.255 306 K C 1.278 177.979 176.600 0.167 0.000 0.988 306 K CA -0.685 55.694 56.287 0.152 0.000 0.915 306 K CB 1.502 34.054 32.500 0.087 0.000 1.043 306 K HN 0.327 nan 8.250 nan 0.000 0.457 307 I N 1.153 121.811 120.570 0.146 0.000 2.208 307 I HA -0.248 3.919 4.170 -0.005 0.000 0.245 307 I C 2.074 178.291 176.117 0.167 0.000 1.097 307 I CA 1.698 63.109 61.300 0.186 0.000 1.363 307 I CB -0.389 37.687 38.000 0.127 0.000 1.051 307 I HN 0.921 nan 8.210 nan 0.000 0.413 308 G N -0.100 108.762 108.800 0.102 0.000 2.559 308 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.216 308 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.216 308 G C 1.076 175.981 174.900 0.010 0.000 1.126 308 G CA 0.496 45.635 45.100 0.065 0.000 0.778 308 G HN 0.311 nan 8.290 nan 0.000 0.543 309 D N 0.168 120.554 120.400 -0.023 0.000 2.277 309 D HA 0.032 4.669 4.640 -0.005 0.000 0.208 309 D C 1.278 177.449 176.300 -0.215 0.000 0.962 309 D CA 0.069 53.974 54.000 -0.158 0.000 0.865 309 D CB 0.086 40.716 40.800 -0.283 0.000 0.939 309 D HN 0.249 nan 8.370 nan 0.000 0.510 310 L N 1.435 122.604 121.223 -0.090 0.000 2.453 310 L HA 0.051 4.388 4.340 -0.005 0.000 0.272 310 L C 1.241 178.063 176.870 -0.080 0.000 1.182 310 L CA 0.029 54.822 54.840 -0.079 0.000 0.858 310 L CB 0.820 42.913 42.059 0.057 0.000 1.120 310 L HN -0.169 nan 8.230 nan 0.000 0.474 311 D N 2.145 122.484 120.400 -0.102 0.000 2.388 311 D HA 0.200 4.837 4.640 -0.005 0.000 0.208 311 D C -0.111 176.144 176.300 -0.075 0.000 1.035 311 D CA 0.613 54.564 54.000 -0.081 0.000 0.875 311 D CB 0.998 41.746 40.800 -0.086 0.000 0.984 311 D HN 0.136 nan 8.370 nan 0.000 0.508 312 L N 0.358 121.532 121.223 -0.081 0.000 2.506 312 L HA 0.384 4.721 4.340 -0.005 0.000 0.257 312 L C -1.639 175.148 176.870 -0.138 0.000 0.964 312 L CA -0.779 54.002 54.840 -0.098 0.000 0.836 312 L CB 2.704 44.726 42.059 -0.061 0.000 1.384 312 L HN -0.342 nan 8.230 nan 0.000 0.410 313 V N 2.646 122.429 119.914 -0.220 0.000 2.808 313 V HA 0.560 4.677 4.120 -0.005 0.000 0.308 313 V C -1.074 174.881 176.094 -0.232 0.000 1.099 313 V CA -0.719 61.385 62.300 -0.327 0.000 0.920 313 V CB 2.134 33.486 31.823 -0.785 0.000 1.014 313 V HN 0.627 nan 8.190 nan 0.000 0.425 314 E N 3.121 123.235 120.200 -0.143 0.000 2.114 314 E HA 0.661 5.008 4.350 -0.005 0.000 0.266 314 E C -0.478 176.090 176.600 -0.054 0.000 0.896 314 E CA -0.302 56.054 56.400 -0.073 0.000 0.750 314 E CB 2.065 31.758 29.700 -0.011 0.000 1.121 314 E HN 0.790 nan 8.360 nan 0.000 0.413 315 A N 4.167 126.966 122.820 -0.036 0.000 2.285 315 A HA 0.313 4.630 4.320 -0.005 0.000 0.310 315 A C 0.093 177.710 177.584 0.056 0.000 1.266 315 A CA -0.796 51.270 52.037 0.049 0.000 0.832 315 A CB 0.354 19.433 19.000 0.132 0.000 1.163 315 A HN 0.487 nan 8.150 nan 0.000 0.499 316 N N 1.769 120.487 118.700 0.029 0.000 2.454 316 N HA 0.063 4.800 4.740 -0.005 0.000 0.254 316 N C -0.255 175.232 175.510 -0.040 0.000 1.228 316 N CA 0.649 53.681 53.050 -0.030 0.000 0.900 316 N CB 0.443 38.878 38.487 -0.087 0.000 1.089 316 N HN 0.615 nan 8.380 nan 0.000 0.449 317 E N 2.307 122.472 120.200 -0.058 0.000 2.373 317 E HA 0.284 4.631 4.350 -0.005 0.000 0.233 317 E C 0.190 176.691 176.600 -0.165 0.000 1.035 317 E CA -0.517 55.881 56.400 -0.003 0.000 0.930 317 E CB 0.508 30.306 29.700 0.163 0.000 1.278 317 E HN 0.665 nan 8.360 nan 0.000 0.452 318 A N 2.683 125.351 122.820 -0.253 0.000 1.898 318 A HA -0.003 4.314 4.320 -0.005 0.000 0.216 318 A C 0.311 177.421 177.584 -0.789 0.000 1.181 318 A CA 1.114 52.862 52.037 -0.481 0.000 0.620 318 A CB 0.049 18.916 19.000 -0.223 0.000 0.819 318 A HN 0.420 nan 8.150 nan 0.000 0.442 319 F N -4.084 115.852 119.950 -0.022 0.000 2.591 319 F HA 0.576 5.100 4.527 -0.006 0.000 0.309 319 F C 1.068 176.822 175.800 -0.078 0.000 1.098 319 F CA -0.490 57.505 58.000 -0.008 0.000 0.937 319 F CB 1.546 40.526 39.000 -0.033 0.000 1.250 319 F HN 0.056 nan 8.300 nan 0.000 0.447 320 A N 1.736 124.627 122.820 0.117 0.000 1.927 320 A HA -0.136 4.181 4.320 -0.005 0.000 0.220 320 A C 2.239 179.647 177.584 -0.294 0.000 1.185 320 A CA 2.495 54.437 52.037 -0.159 0.000 0.639 320 A CB -1.112 17.918 19.000 0.050 0.000 0.820 320 A HN 0.956 nan 8.150 nan 0.000 0.451 321 A N 0.057 122.821 122.820 -0.094 0.000 1.883 321 A HA -0.229 4.088 4.320 -0.005 0.000 0.217 321 A C 2.154 179.610 177.584 -0.214 0.000 1.186 321 A CA 2.267 54.227 52.037 -0.128 0.000 0.624 321 A CB -0.651 18.303 19.000 -0.076 0.000 0.822 321 A HN 0.754 nan 8.150 nan 0.000 0.444 322 Q N -0.481 119.230 119.800 -0.149 0.000 2.137 322 Q HA 0.317 4.654 4.340 -0.005 0.000 0.198 322 Q C 1.848 177.699 176.000 -0.249 0.000 0.960 322 Q CA 1.723 57.410 55.803 -0.193 0.000 0.847 322 Q CB -0.862 27.836 28.738 -0.068 0.000 0.915 322 Q HN 0.443 nan 8.270 nan 0.000 0.448 323 A N 0.482 123.143 122.820 -0.264 0.000 1.933 323 A HA -0.131 4.186 4.320 -0.005 0.000 0.218 323 A C 2.269 179.619 177.584 -0.389 0.000 1.175 323 A CA 1.308 53.173 52.037 -0.287 0.000 0.628 323 A CB -1.106 17.682 19.000 -0.353 0.000 0.814 323 A HN 0.591 nan 8.150 nan 0.000 0.444 324 C N -1.119 117.847 119.300 -0.557 0.000 2.453 324 C HA 0.075 4.532 4.460 -0.005 0.000 0.277 324 C C 3.330 178.121 174.990 -0.332 0.000 1.262 324 C CA 0.750 59.531 59.018 -0.396 0.000 1.718 324 C CB -1.294 26.239 27.740 -0.345 0.000 2.031 324 C HN 0.708 nan 8.230 nan 0.000 0.480 325 A N 0.385 122.894 122.820 -0.517 0.000 1.883 325 A HA -0.121 4.196 4.320 -0.005 0.000 0.217 325 A C 2.281 179.328 177.584 -0.894 0.000 1.186 325 A CA 2.266 53.688 52.037 -1.026 0.000 0.624 325 A CB -0.831 17.226 19.000 -1.572 0.000 0.822 325 A HN 0.364 nan 8.150 nan 0.000 0.444 326 V N 1.121 120.728 119.914 -0.512 0.000 2.287 326 V HA -0.294 3.823 4.120 -0.005 0.000 0.248 326 V C 2.271 178.245 176.094 -0.201 0.000 1.053 326 V CA 2.244 64.374 62.300 -0.283 0.000 1.027 326 V CB -1.012 30.763 31.823 -0.080 0.000 0.646 326 V HN 0.570 nan 8.190 nan 0.000 0.447 327 N N -0.018 118.659 118.700 -0.038 0.000 2.244 327 N HA -0.161 4.576 4.740 -0.005 0.000 0.183 327 N C 1.799 177.284 175.510 -0.042 0.000 1.016 327 N CA 1.307 54.419 53.050 0.103 0.000 0.866 327 N CB -0.295 38.353 38.487 0.268 0.000 0.980 327 N HN 0.518 nan 8.380 nan 0.000 0.430 328 K N 0.917 121.272 120.400 -0.074 0.000 2.025 328 K HA -0.104 4.213 4.320 -0.005 0.000 0.207 328 K C 1.693 178.320 176.600 0.046 0.000 1.049 328 K CA 1.276 57.581 56.287 0.030 0.000 0.933 328 K CB -0.063 32.511 32.500 0.123 0.000 0.714 328 K HN 0.065 nan 8.250 nan 0.000 0.438 329 D N 0.374 120.781 120.400 0.011 0.000 2.097 329 D HA -0.157 4.480 4.640 -0.005 0.000 0.197 329 D C 1.953 178.183 176.300 -0.117 0.000 0.984 329 D CA 1.130 55.183 54.000 0.088 0.000 0.826 329 D CB 0.114 41.005 40.800 0.151 0.000 0.973 329 D HN 0.230 nan 8.370 nan 0.000 0.460 330 L N -0.166 120.845 121.223 -0.353 0.000 2.093 330 L HA 0.003 4.340 4.340 -0.005 0.000 0.208 330 L C 2.053 178.669 176.870 -0.424 0.000 1.085 330 L CA 1.042 55.524 54.840 -0.596 0.000 0.755 330 L CB -0.460 40.770 42.059 -1.381 0.000 0.904 330 L HN 0.313 nan 8.230 nan 0.000 0.435 331 G N -0.784 107.841 108.800 -0.293 0.000 2.162 331 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.260 331 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.260 331 G C -0.047 174.886 174.900 0.054 0.000 0.976 331 G CA 0.212 45.270 45.100 -0.069 0.000 0.655 331 G HN 0.360 nan 8.290 nan 0.000 0.533 332 W N 0.807 122.132 121.300 0.041 0.000 2.112 332 W HA 0.612 5.269 4.660 -0.005 0.000 0.349 332 W C 0.125 176.666 176.519 0.035 0.000 1.289 332 W CA -2.163 55.204 57.345 0.037 0.000 1.256 332 W CB 0.155 29.639 29.460 0.040 0.000 1.148 332 W HN 0.092 nan 8.180 nan 0.000 0.590 333 D N 3.137 123.713 120.400 0.294 0.000 2.401 333 D HA 0.045 4.682 4.640 -0.005 0.000 0.254 333 D C -1.072 175.310 176.300 0.135 0.000 1.192 333 D CA -1.908 52.190 54.000 0.164 0.000 0.885 333 D CB 1.258 42.112 40.800 0.090 0.000 1.147 333 D HN 0.107 nan 8.370 nan 0.000 0.478 334 P HA -0.145 nan 4.420 nan 0.000 0.222 334 P C 1.234 178.553 177.300 0.031 0.000 1.147 334 P CA 0.782 63.953 63.100 0.117 0.000 0.790 334 P CB 0.021 31.804 31.700 0.139 0.000 0.780 335 S N 0.520 116.232 115.700 0.019 0.000 2.423 335 S HA -0.123 4.344 4.470 -0.005 0.000 0.231 335 S C 1.879 176.455 174.600 -0.040 0.000 1.014 335 S CA 0.909 59.102 58.200 -0.011 0.000 0.965 335 S CB -1.493 61.706 63.200 -0.003 0.000 0.785 335 S HN 0.364 nan 8.310 nan 0.000 0.495 336 I N -0.498 120.039 120.570 -0.056 0.000 3.793 336 I HA 0.380 4.547 4.170 -0.005 0.000 0.315 336 I C -0.501 175.519 176.117 -0.162 0.000 1.275 336 I CA -0.353 60.889 61.300 -0.097 0.000 1.214 336 I CB 0.194 38.139 38.000 -0.092 0.000 1.018 336 I HN 0.003 nan 8.210 nan 0.000 0.439 337 V N 3.278 123.089 119.914 -0.171 0.000 2.407 337 V HA 0.303 4.420 4.120 -0.005 0.000 0.278 337 V C -0.015 176.015 176.094 -0.108 0.000 1.037 337 V CA -0.555 61.618 62.300 -0.211 0.000 0.900 337 V CB 0.530 32.208 31.823 -0.242 0.000 0.983 337 V HN 0.538 nan 8.190 nan 0.000 0.459 338 N N 2.044 120.687 118.700 -0.094 0.000 2.696 338 N HA -0.153 4.584 4.740 -0.005 0.000 0.256 338 N C 0.889 176.370 175.510 -0.049 0.000 1.031 338 N CA 1.018 54.042 53.050 -0.044 0.000 0.730 338 N CB -0.907 37.567 38.487 -0.022 0.000 0.894 338 N HN 0.882 nan 8.380 nan 0.000 0.544 339 V N -2.777 117.108 119.914 -0.049 0.000 2.515 339 V HA -0.084 4.033 4.120 -0.005 0.000 0.250 339 V C 1.394 177.456 176.094 -0.054 0.000 1.058 339 V CA 1.569 63.835 62.300 -0.057 0.000 1.064 339 V CB 0.005 31.793 31.823 -0.058 0.000 0.675 339 V HN 0.307 nan 8.190 nan 0.000 0.461 340 N N 1.480 120.166 118.700 -0.023 0.000 2.295 340 N HA 0.404 5.141 4.740 -0.005 0.000 0.221 340 N C 0.865 176.439 175.510 0.106 0.000 1.129 340 N CA 0.974 54.016 53.050 -0.014 0.000 0.836 340 N CB 0.561 39.026 38.487 -0.037 0.000 1.040 340 N HN 0.875 nan 8.380 nan 0.000 0.494 341 G N -0.984 107.838 108.800 0.037 0.000 2.757 341 G HA2 0.079 4.036 3.960 -0.005 0.000 0.638 341 G HA3 0.079 4.036 3.960 -0.005 0.000 0.638 341 G C -0.170 174.757 174.900 0.044 0.000 1.344 341 G CA -0.568 44.546 45.100 0.023 0.000 0.855 341 G HN 0.507 nan 8.290 nan 0.000 0.537 342 G N -2.504 106.304 108.800 0.014 0.000 3.086 342 G HA2 0.823 4.780 3.960 -0.005 0.000 0.282 342 G HA3 0.823 4.780 3.960 -0.005 0.000 0.282 342 G C 1.071 175.988 174.900 0.029 0.000 1.343 342 G CA 1.011 46.126 45.100 0.025 0.000 0.895 342 G HN 2.028 nan 8.290 nan 0.000 0.557 343 A N -0.741 122.090 122.820 0.019 0.000 2.019 343 A HA 0.040 4.357 4.320 -0.005 0.000 0.219 343 A C 2.289 179.918 177.584 0.076 0.000 1.164 343 A CA 1.397 53.443 52.037 0.014 0.000 0.644 343 A CB -0.584 18.357 19.000 -0.100 0.000 0.805 343 A HN 0.528 nan 8.150 nan 0.000 0.449 344 I N -0.514 120.103 120.570 0.078 0.000 2.194 344 I HA -0.339 3.828 4.170 -0.005 0.000 0.246 344 I C 2.856 179.037 176.117 0.107 0.000 1.093 344 I CA 1.355 62.721 61.300 0.110 0.000 1.355 344 I CB -0.171 37.899 38.000 0.116 0.000 1.046 344 I HN 0.394 nan 8.210 nan 0.000 0.413 345 A N 0.175 123.025 122.820 0.049 0.000 1.911 345 A HA 0.051 4.368 4.320 -0.005 0.000 0.212 345 A C 2.191 179.829 177.584 0.090 0.000 1.189 345 A CA 0.838 52.869 52.037 -0.010 0.000 0.639 345 A CB -0.433 18.554 19.000 -0.022 0.000 0.839 345 A HN 0.326 nan 8.150 nan 0.000 0.449 346 I N -1.215 119.422 120.570 0.112 0.000 2.584 346 I HA 0.248 4.415 4.170 -0.005 0.000 0.255 346 I C 1.286 177.512 176.117 0.182 0.000 1.145 346 I CA 0.991 62.337 61.300 0.078 0.000 1.462 346 I CB -0.072 37.890 38.000 -0.063 0.000 1.102 346 I HN 0.513 nan 8.210 nan 0.000 0.433 347 G N 0.235 109.162 108.800 0.211 0.000 2.479 347 G HA2 -0.159 3.798 3.960 -0.005 0.000 0.686 347 G HA3 -0.159 3.798 3.960 -0.005 0.000 0.686 347 G C -1.020 173.917 174.900 0.063 0.000 1.295 347 G CA -0.750 44.384 45.100 0.057 0.000 0.922 347 G HN 0.290 nan 8.290 nan 0.000 0.582 348 H N 1.094 120.083 119.070 -0.134 0.000 2.429 348 H HA 0.506 5.059 4.556 -0.005 0.000 0.231 348 H C -2.368 172.901 175.328 -0.099 0.000 1.416 348 H CA -1.868 54.118 56.048 -0.103 0.000 1.443 348 H CB 1.194 30.883 29.762 -0.122 0.000 1.591 348 H HN 0.423 nan 8.280 nan 0.000 0.507 349 P HA 0.058 nan 4.420 nan 0.000 0.268 349 P C 1.307 178.508 177.300 -0.166 0.000 1.485 349 P CA 0.030 63.062 63.100 -0.113 0.000 1.102 349 P CB 0.267 31.942 31.700 -0.042 0.000 1.501 350 I N 2.634 123.011 120.570 -0.321 0.000 2.093 350 I HA -0.311 3.856 4.170 -0.005 0.000 0.239 350 I C 2.481 178.524 176.117 -0.124 0.000 1.026 350 I CA 2.372 63.454 61.300 -0.364 0.000 1.295 350 I CB -1.206 36.610 38.000 -0.307 0.000 1.007 350 I HN 0.322 nan 8.210 nan 0.000 0.401 351 G N -0.501 108.248 108.800 -0.086 0.000 2.534 351 G HA2 0.047 4.004 3.960 -0.005 0.000 0.217 351 G HA3 0.047 4.004 3.960 -0.005 0.000 0.217 351 G C 1.638 176.518 174.900 -0.034 0.000 1.128 351 G CA 0.669 45.742 45.100 -0.045 0.000 0.784 351 G HN 0.538 nan 8.290 nan 0.000 0.542 352 A N 0.221 123.021 122.820 -0.034 0.000 2.081 352 A HA 0.301 4.618 4.320 -0.005 0.000 0.214 352 A C 2.517 180.109 177.584 0.012 0.000 1.158 352 A CA 1.406 53.430 52.037 -0.021 0.000 0.724 352 A CB -0.199 18.782 19.000 -0.031 0.000 0.826 352 A HN 0.209 nan 8.150 nan 0.000 0.463 353 S N 0.141 115.870 115.700 0.049 0.000 2.387 353 S HA -0.136 4.331 4.470 -0.005 0.000 0.230 353 S C 2.039 176.682 174.600 0.071 0.000 1.035 353 S CA 1.379 59.642 58.200 0.105 0.000 1.014 353 S CB -0.516 62.852 63.200 0.281 0.000 0.836 353 S HN 0.761 nan 8.310 nan 0.000 0.466 354 G N 0.918 109.755 108.800 0.061 0.000 2.422 354 G HA2 -0.063 3.894 3.960 -0.005 0.000 0.218 354 G HA3 -0.063 3.894 3.960 -0.005 0.000 0.218 354 G C 1.481 176.400 174.900 0.031 0.000 1.146 354 G CA 0.899 46.028 45.100 0.047 0.000 0.769 354 G HN 0.592 nan 8.290 nan 0.000 0.547 355 A N 0.085 122.915 122.820 0.017 0.000 2.016 355 A HA 0.144 4.461 4.320 -0.005 0.000 0.217 355 A C 2.342 179.945 177.584 0.031 0.000 1.162 355 A CA 1.393 53.437 52.037 0.013 0.000 0.662 355 A CB -0.308 18.687 19.000 -0.008 0.000 0.812 355 A HN 0.236 nan 8.150 nan 0.000 0.450 356 R N 0.823 121.342 120.500 0.031 0.000 2.066 356 R HA -0.118 4.219 4.340 -0.005 0.000 0.232 356 R C 2.008 178.336 176.300 0.048 0.000 1.131 356 R CA 1.995 58.115 56.100 0.033 0.000 0.955 356 R CB -0.653 29.658 30.300 0.019 0.000 0.851 356 R HN 0.727 nan 8.270 nan 0.000 0.432 357 I N -1.043 119.554 120.570 0.045 0.000 2.617 357 I HA -0.124 4.043 4.170 -0.005 0.000 0.256 357 I C 2.153 178.305 176.117 0.059 0.000 1.167 357 I CA 0.790 62.120 61.300 0.050 0.000 1.469 357 I CB -0.347 37.675 38.000 0.036 0.000 1.098 357 I HN 0.006 nan 8.210 nan 0.000 0.436 358 L N 2.032 123.287 121.223 0.053 0.000 2.046 358 L HA -0.182 4.155 4.340 -0.005 0.000 0.208 358 L C 2.288 179.203 176.870 0.075 0.000 1.077 358 L CA 1.855 56.726 54.840 0.052 0.000 0.747 358 L CB -1.233 40.846 42.059 0.034 0.000 0.896 358 L HN 0.318 nan 8.230 nan 0.000 0.432 359 N N -1.119 117.650 118.700 0.114 0.000 2.043 359 N HA -0.200 4.537 4.740 -0.005 0.000 0.193 359 N C 1.593 177.277 175.510 0.290 0.000 1.037 359 N CA 2.253 55.441 53.050 0.231 0.000 0.851 359 N CB -0.213 38.406 38.487 0.221 0.000 1.027 359 N HN 0.440 nan 8.380 nan 0.000 0.422 360 T N 2.161 116.838 114.554 0.206 0.000 2.720 360 T HA -0.143 4.204 4.350 -0.005 0.000 0.268 360 T C 2.022 176.825 174.700 0.172 0.000 1.037 360 T CA 0.761 62.994 62.100 0.222 0.000 1.144 360 T CB -0.362 68.617 68.868 0.185 0.000 0.864 360 T HN 0.140 nan 8.240 nan 0.000 0.444 361 L N 0.777 122.063 121.223 0.106 0.000 2.017 361 L HA 0.014 4.351 4.340 -0.005 0.000 0.208 361 L C 2.211 179.106 176.870 0.041 0.000 1.073 361 L CA 1.611 56.485 54.840 0.058 0.000 0.745 361 L CB -0.589 41.491 42.059 0.035 0.000 0.894 361 L HN 0.227 nan 8.230 nan 0.000 0.432 362 L N -1.596 119.635 121.223 0.014 0.000 2.046 362 L HA -0.221 4.116 4.340 -0.005 0.000 0.208 362 L C 2.387 179.167 176.870 -0.150 0.000 1.077 362 L CA 1.430 56.208 54.840 -0.102 0.000 0.747 362 L CB -0.575 41.354 42.059 -0.216 0.000 0.896 362 L HN 0.215 nan 8.230 nan 0.000 0.432 363 F N -0.127 119.843 119.950 0.034 0.000 2.259 363 F HA -0.144 4.380 4.527 -0.005 0.000 0.298 363 F C 2.578 178.387 175.800 0.015 0.000 1.088 363 F CA 1.072 59.090 58.000 0.030 0.000 1.358 363 F CB -0.203 38.826 39.000 0.047 0.000 1.040 363 F HN 0.043 nan 8.300 nan 0.000 0.505 364 E N 0.436 120.732 120.200 0.159 0.000 2.072 364 E HA -0.179 4.168 4.350 -0.005 0.000 0.191 364 E C 2.155 178.773 176.600 0.029 0.000 0.985 364 E CA 1.373 57.815 56.400 0.071 0.000 0.801 364 E CB -0.282 29.445 29.700 0.044 0.000 0.750 364 E HN 0.321 nan 8.360 nan 0.000 0.452 365 M N 0.109 119.716 119.600 0.012 0.000 2.108 365 M HA -0.202 4.275 4.480 -0.005 0.000 0.261 365 M C 2.378 178.671 176.300 -0.011 0.000 1.066 365 M CA 1.861 57.155 55.300 -0.010 0.000 1.107 365 M CB -0.256 32.334 32.600 -0.017 0.000 1.356 365 M HN 0.015 nan 8.290 nan 0.000 0.406 366 K N 0.657 121.048 120.400 -0.015 0.000 2.025 366 K HA -0.205 4.112 4.320 -0.005 0.000 0.207 366 K C 2.128 178.738 176.600 0.017 0.000 1.049 366 K CA 1.534 57.816 56.287 -0.008 0.000 0.933 366 K CB -0.182 32.305 32.500 -0.022 0.000 0.714 366 K HN 0.269 nan 8.250 nan 0.000 0.438 367 R N 1.140 121.663 120.500 0.039 0.000 2.120 367 R HA -0.146 4.191 4.340 -0.005 0.000 0.234 367 R C 1.991 178.295 176.300 0.006 0.000 1.123 367 R CA 1.849 57.967 56.100 0.030 0.000 0.975 367 R CB -0.204 30.120 30.300 0.039 0.000 0.866 367 R HN 0.285 nan 8.270 nan 0.000 0.446 368 R N -1.045 119.454 120.500 -0.002 0.000 2.365 368 R HA 0.216 4.553 4.340 -0.005 0.000 0.223 368 R C 0.717 177.008 176.300 -0.015 0.000 0.899 368 R CA 0.586 56.678 56.100 -0.013 0.000 1.059 368 R CB 0.325 30.613 30.300 -0.020 0.000 1.086 368 R HN 0.251 nan 8.270 nan 0.000 0.522 369 G N 0.680 109.472 108.800 -0.013 0.000 2.160 369 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.244 369 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.244 369 G C 0.146 175.031 174.900 -0.024 0.000 1.022 369 G CA 0.023 45.114 45.100 -0.016 0.000 0.741 369 G HN 0.667 nan 8.290 nan 0.000 0.508 370 A N -0.322 122.483 122.820 -0.026 0.000 2.450 370 A HA 0.684 5.001 4.320 -0.005 0.000 0.255 370 A C 1.388 178.949 177.584 -0.038 0.000 1.096 370 A CA 0.548 52.562 52.037 -0.037 0.000 0.778 370 A CB 0.296 19.273 19.000 -0.038 0.000 1.031 370 A HN 0.492 nan 8.150 nan 0.000 0.494 371 R N 1.128 121.593 120.500 -0.059 0.000 2.100 371 R HA 0.042 4.379 4.340 -0.005 0.000 0.220 371 R C -0.157 176.098 176.300 -0.074 0.000 1.091 371 R CA 0.909 56.972 56.100 -0.062 0.000 0.986 371 R CB 0.022 30.271 30.300 -0.085 0.000 0.888 371 R HN 0.653 nan 8.270 nan 0.000 0.444 372 K N 0.309 120.624 120.400 -0.141 0.000 2.397 372 K HA 0.461 4.778 4.320 -0.005 0.000 0.253 372 K C -0.665 175.903 176.600 -0.053 0.000 0.932 372 K CA -0.493 55.673 56.287 -0.202 0.000 0.795 372 K CB 2.439 34.502 32.500 -0.728 0.000 1.159 372 K HN 0.076 nan 8.250 nan 0.000 0.424 373 G N 1.734 110.604 108.800 0.118 0.000 2.642 373 G HA2 0.735 4.692 3.960 -0.005 0.000 0.293 373 G HA3 0.735 4.692 3.960 -0.005 0.000 0.293 373 G C -1.937 173.092 174.900 0.214 0.000 1.341 373 G CA -0.669 44.497 45.100 0.109 0.000 0.916 373 G HN 0.478 nan 8.290 nan 0.000 0.474 374 L N 0.402 121.697 121.223 0.120 0.000 2.464 374 L HA 0.834 5.171 4.340 -0.005 0.000 0.266 374 L C -0.353 176.549 176.870 0.053 0.000 0.965 374 L CA -0.818 54.103 54.840 0.134 0.000 0.833 374 L CB 2.050 44.226 42.059 0.195 0.000 1.296 374 L HN 0.819 nan 8.230 nan 0.000 0.405 375 A N 2.790 125.659 122.820 0.081 0.000 2.318 375 A HA 0.796 5.113 4.320 -0.005 0.000 0.324 375 A C -0.605 177.041 177.584 0.104 0.000 1.170 375 A CA -0.385 51.692 52.037 0.067 0.000 0.810 375 A CB 1.682 20.720 19.000 0.062 0.000 1.198 375 A HN 0.633 nan 8.150 nan 0.000 0.484 376 T N 1.716 116.333 114.554 0.105 0.000 2.923 376 T HA 0.650 4.997 4.350 -0.005 0.000 0.311 376 T C -1.620 173.142 174.700 0.104 0.000 1.183 376 T CA -0.296 61.883 62.100 0.133 0.000 1.020 376 T CB 0.522 69.513 68.868 0.205 0.000 1.165 376 T HN 0.546 nan 8.240 nan 0.000 0.482 377 L N 3.237 124.519 121.223 0.098 0.000 2.409 377 L HA 0.669 5.006 4.340 -0.005 0.000 0.262 377 L C 0.459 177.379 176.870 0.084 0.000 0.992 377 L CA -0.902 53.984 54.840 0.077 0.000 0.817 377 L CB 1.722 43.827 42.059 0.075 0.000 1.350 377 L HN 0.961 nan 8.230 nan 0.000 0.411 378 C N 0.748 120.091 119.300 0.072 0.000 2.580 378 C HA 0.820 5.277 4.460 -0.005 0.000 0.371 378 C C 0.057 175.109 174.990 0.103 0.000 1.308 378 C CA -0.834 58.233 59.018 0.082 0.000 2.428 378 C CB -0.161 27.623 27.740 0.075 0.000 2.529 378 C HN 0.651 nan 8.230 nan 0.000 0.657 379 I N 1.387 122.020 120.570 0.105 0.000 2.610 379 I HA 0.464 4.631 4.170 -0.005 0.000 0.289 379 I C 0.799 176.982 176.117 0.110 0.000 1.163 379 I CA -0.276 61.089 61.300 0.109 0.000 1.044 379 I CB 1.592 39.653 38.000 0.101 0.000 1.251 379 I HN 1.062 nan 8.210 nan 0.000 0.424 380 G N 2.643 111.507 108.800 0.107 0.000 2.491 380 G HA2 0.392 4.349 3.960 -0.005 0.000 0.238 380 G HA3 0.392 4.349 3.960 -0.005 0.000 0.238 380 G C 0.982 175.958 174.900 0.127 0.000 1.277 380 G CA 0.660 45.822 45.100 0.104 0.000 0.851 380 G HN 1.269 nan 8.290 nan 0.000 0.573 381 G N -0.311 108.595 108.800 0.176 0.000 2.179 381 G HA2 0.238 4.195 3.960 -0.005 0.000 0.260 381 G HA3 0.238 4.195 3.960 -0.005 0.000 0.260 381 G C 1.199 176.215 174.900 0.194 0.000 0.977 381 G CA 0.904 46.165 45.100 0.269 0.000 0.641 381 G HN 2.759 nan 8.290 nan 0.000 0.533 382 G N -0.975 107.909 108.800 0.140 0.000 2.742 382 G HA2 0.141 4.098 3.960 -0.005 0.000 0.257 382 G HA3 0.141 4.098 3.960 -0.005 0.000 0.257 382 G C -0.137 174.810 174.900 0.079 0.000 1.143 382 G CA 0.799 45.958 45.100 0.099 0.000 1.064 382 G HN 1.230 nan 8.290 nan 0.000 0.529 383 M N -0.810 118.841 119.600 0.085 0.000 2.716 383 M HA 0.763 5.240 4.480 -0.005 0.000 0.278 383 M C 0.377 176.725 176.300 0.080 0.000 1.281 383 M CA -0.380 54.967 55.300 0.078 0.000 0.814 383 M CB 2.409 35.061 32.600 0.087 0.000 1.719 383 M HN 0.673 nan 8.290 nan 0.000 0.457 384 G N 0.025 108.872 108.800 0.079 0.000 2.619 384 G HA2 0.726 4.683 3.960 -0.005 0.000 0.296 384 G HA3 0.726 4.683 3.960 -0.005 0.000 0.296 384 G C -2.263 172.702 174.900 0.107 0.000 1.334 384 G CA -0.657 44.495 45.100 0.087 0.000 0.934 384 G HN 0.583 nan 8.290 nan 0.000 0.476 385 V N -0.315 119.674 119.914 0.124 0.000 2.925 385 V HA 0.922 5.039 4.120 -0.005 0.000 0.311 385 V C -0.684 175.508 176.094 0.163 0.000 1.104 385 V CA -0.089 62.312 62.300 0.167 0.000 0.954 385 V CB 1.735 33.670 31.823 0.187 0.000 1.022 385 V HN 1.775 nan 8.190 nan 0.000 0.427 386 A N 6.659 129.592 122.820 0.189 0.000 2.515 386 A HA 0.940 5.257 4.320 -0.005 0.000 0.298 386 A C -1.103 176.604 177.584 0.204 0.000 1.059 386 A CA -0.622 51.519 52.037 0.172 0.000 0.698 386 A CB 2.072 21.159 19.000 0.146 0.000 1.289 386 A HN 1.308 nan 8.150 nan 0.000 0.404 387 M N 1.547 121.249 119.600 0.170 0.000 2.386 387 M HA 0.542 5.019 4.480 -0.005 0.000 0.293 387 M C -1.821 174.548 176.300 0.115 0.000 1.120 387 M CA -0.265 55.134 55.300 0.164 0.000 0.909 387 M CB 1.607 34.295 32.600 0.147 0.000 1.661 387 M HN 0.704 nan 8.290 nan 0.000 0.452 388 C N 5.216 124.547 119.300 0.052 0.000 2.319 388 C HA 0.719 5.176 4.460 -0.005 0.000 0.335 388 C C -0.379 174.642 174.990 0.051 0.000 1.274 388 C CA -0.794 58.234 59.018 0.018 0.000 1.806 388 C CB 0.336 27.859 27.740 -0.361 0.000 2.329 388 C HN 0.618 nan 8.230 nan 0.000 0.524 389 I N 2.719 123.411 120.570 0.203 0.000 2.498 389 I HA 0.493 4.660 4.170 -0.005 0.000 0.290 389 I C -0.103 176.204 176.117 0.317 0.000 1.032 389 I CA -0.249 61.164 61.300 0.188 0.000 1.073 389 I CB 1.521 39.589 38.000 0.114 0.000 1.251 389 I HN 0.736 nan 8.210 nan 0.000 0.426 390 E N 2.933 123.286 120.200 0.255 0.000 2.256 390 E HA 0.500 4.847 4.350 -0.005 0.000 0.267 390 E C -0.498 176.167 176.600 0.109 0.000 0.892 390 E CA -0.508 56.030 56.400 0.229 0.000 0.775 390 E CB 2.019 31.904 29.700 0.310 0.000 1.207 390 E HN 0.684 nan 8.360 nan 0.000 0.420 391 S N 3.375 119.112 115.700 0.062 0.000 2.592 391 S HA 0.323 4.790 4.470 -0.005 0.000 0.271 391 S C 0.254 174.872 174.600 0.031 0.000 1.326 391 S CA -0.858 57.358 58.200 0.027 0.000 1.024 391 S CB 0.613 63.816 63.200 0.005 0.000 0.921 391 S HN 0.367 nan 8.310 nan 0.000 0.527 392 L N 0.000 121.234 121.223 0.018 0.000 2.949 392 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 392 L CA 0.000 54.851 54.840 0.018 0.000 0.813 392 L CB 0.000 42.066 42.059 0.012 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502