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 1ou6_1_A DATA FIRST_RESID 1 DATA SEQUENCE STPSIVIASA ARTAVGSFNG AFANTPAHEL GATVISAVLE RAGVAAGEVN DATA SEQUENCE EVILGQVLPA GEGQNPARQA AMKAGVPQEA TAWGMNQLXG 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 0.000 174.608 174.600 0.014 0.000 1.055 1 S CA 0.000 58.208 58.200 0.014 0.000 1.107 1 S CB 0.000 63.208 63.200 0.014 0.000 0.593 2 T N 3.005 117.568 114.554 0.015 0.000 2.940 2 T HA 0.784 5.133 4.350 -0.003 0.000 0.288 2 T C -2.833 171.877 174.700 0.018 0.000 1.033 2 T CA -1.255 60.854 62.100 0.016 0.000 1.033 2 T CB 0.973 69.850 68.868 0.015 0.000 1.079 2 T HN 0.682 nan 8.240 nan 0.000 0.496 3 P HA 0.389 nan 4.420 nan 0.000 0.276 3 P C -0.991 176.322 177.300 0.022 0.000 1.253 3 P CA -0.372 62.741 63.100 0.021 0.000 0.766 3 P CB 0.586 32.300 31.700 0.024 0.000 0.845 4 S N 3.111 118.823 115.700 0.020 0.000 2.474 4 S HA 0.559 5.027 4.470 -0.003 0.000 0.321 4 S C -0.460 174.150 174.600 0.017 0.000 1.080 4 S CA -0.644 57.568 58.200 0.020 0.000 1.106 4 S CB -0.228 62.985 63.200 0.021 0.000 0.984 4 S HN 0.188 nan 8.310 nan 0.000 0.464 5 I N 5.341 125.920 120.570 0.016 0.000 2.412 5 I HA 0.460 4.629 4.170 -0.003 0.000 0.296 5 I C -0.057 176.065 176.117 0.007 0.000 0.987 5 I CA -0.548 60.757 61.300 0.009 0.000 1.180 5 I CB 1.930 39.932 38.000 0.004 0.000 1.340 5 I HN 0.516 nan 8.210 nan 0.000 0.455 6 V N 4.375 124.290 119.914 0.002 0.000 2.919 6 V HA 0.625 4.744 4.120 -0.003 0.000 0.316 6 V C -0.186 175.901 176.094 -0.011 0.000 1.077 6 V CA -0.819 61.480 62.300 -0.001 0.000 0.977 6 V CB 1.900 33.723 31.823 -0.000 0.000 1.039 6 V HN 0.487 nan 8.190 nan 0.000 0.441 7 I N 3.255 123.814 120.570 -0.019 0.000 2.291 7 I HA 0.385 4.553 4.170 -0.003 0.000 0.292 7 I C 1.507 177.603 176.117 -0.035 0.000 1.064 7 I CA -0.056 61.226 61.300 -0.030 0.000 1.269 7 I CB 1.241 39.216 38.000 -0.041 0.000 1.418 7 I HN 0.913 nan 8.210 nan 0.000 0.485 8 A N 5.109 127.915 122.820 -0.023 0.000 1.930 8 A HA -0.024 4.295 4.320 -0.003 0.000 0.217 8 A C 1.018 178.589 177.584 -0.022 0.000 1.175 8 A CA 1.446 53.473 52.037 -0.018 0.000 0.627 8 A CB -0.092 18.905 19.000 -0.006 0.000 0.815 8 A HN 0.738 nan 8.150 nan 0.000 0.443 9 S N -3.737 111.953 115.700 -0.016 0.000 2.587 9 S HA 0.750 5.219 4.470 -0.003 0.000 0.269 9 S C -0.745 173.872 174.600 0.028 0.000 1.154 9 S CA -0.153 58.053 58.200 0.010 0.000 0.824 9 S CB 1.149 64.375 63.200 0.043 0.000 1.118 9 S HN 1.690 nan 8.310 nan 0.000 0.462 10 A N 0.213 123.100 122.820 0.111 0.000 2.609 10 A HA 1.062 5.380 4.320 -0.003 0.000 0.291 10 A C -0.716 177.043 177.584 0.291 0.000 1.096 10 A CA -0.505 51.636 52.037 0.173 0.000 0.684 10 A CB 1.007 20.102 19.000 0.158 0.000 1.282 10 A HN 2.453 nan 8.150 nan 0.000 0.412 11 A N 0.425 123.362 122.820 0.195 0.000 2.599 11 A HA 0.849 5.167 4.320 -0.003 0.000 0.294 11 A C -0.803 176.824 177.584 0.072 0.000 1.055 11 A CA -0.177 51.936 52.037 0.126 0.000 0.683 11 A CB 1.175 20.222 19.000 0.079 0.000 1.278 11 A HN 1.963 nan 8.150 nan 0.000 0.412 12 R N -0.330 120.189 120.500 0.032 0.000 2.740 12 R HA 0.793 5.132 4.340 -0.003 0.000 0.273 12 R C -0.143 176.161 176.300 0.006 0.000 0.998 12 R CA -0.035 56.073 56.100 0.012 0.000 0.900 12 R CB 1.192 31.499 30.300 0.011 0.000 1.223 12 R HN 0.977 nan 8.270 nan 0.000 0.466 13 T N -0.474 114.077 114.554 -0.006 0.000 2.813 13 T HA 0.464 4.813 4.350 -0.003 0.000 0.297 13 T C 0.887 175.623 174.700 0.060 0.000 1.036 13 T CA -0.271 61.847 62.100 0.030 0.000 1.044 13 T CB 0.758 69.582 68.868 -0.074 0.000 0.993 13 T HN 0.791 nan 8.240 nan 0.000 0.535 14 A N 1.082 123.982 122.820 0.132 0.000 2.492 14 A HA 0.450 4.769 4.320 -0.003 0.000 0.236 14 A C 0.364 178.039 177.584 0.151 0.000 1.078 14 A CA -0.618 51.480 52.037 0.101 0.000 0.773 14 A CB -0.259 18.804 19.000 0.104 0.000 1.023 14 A HN 0.870 nan 8.150 nan 0.000 0.504 15 V N 1.907 121.844 119.914 0.038 0.000 2.406 15 V HA 0.504 4.623 4.120 -0.003 0.000 0.272 15 V C 1.097 177.186 176.094 -0.009 0.000 1.043 15 V CA 0.181 62.507 62.300 0.044 0.000 0.915 15 V CB 0.841 32.655 31.823 -0.016 0.000 0.988 15 V HN 1.113 nan 8.190 nan 0.000 0.466 16 G N 3.302 112.092 108.800 -0.018 0.000 2.425 16 G HA2 0.473 4.431 3.960 -0.003 0.000 0.302 16 G HA3 0.473 4.431 3.960 -0.003 0.000 0.302 16 G C -0.032 174.808 174.900 -0.099 0.000 1.159 16 G CA -0.347 44.611 45.100 -0.236 0.000 0.865 16 G HN 0.651 nan 8.290 nan 0.000 0.515 17 S N -0.160 115.491 115.700 -0.083 0.000 2.593 17 S HA 0.247 4.716 4.470 -0.003 0.000 0.269 17 S C -0.136 174.483 174.600 0.031 0.000 1.334 17 S CA -0.383 57.815 58.200 -0.004 0.000 1.015 17 S CB 0.779 64.037 63.200 0.097 0.000 0.912 17 S HN 0.427 nan 8.310 nan 0.000 0.541 18 F N 3.346 123.226 119.950 -0.117 0.000 2.578 18 F HA 0.059 4.584 4.527 -0.003 0.000 0.381 18 F C 1.038 176.813 175.800 -0.043 0.000 1.069 18 F CA -0.452 57.497 58.000 -0.085 0.000 1.231 18 F CB -0.664 38.282 39.000 -0.089 0.000 1.086 18 F HN 0.616 nan 8.300 nan 0.000 0.564 19 N N 2.827 121.236 118.700 -0.484 0.000 2.696 19 N HA -0.213 4.525 4.740 -0.003 0.000 0.249 19 N C 0.399 175.811 175.510 -0.165 0.000 1.090 19 N CA 0.933 53.766 53.050 -0.361 0.000 0.716 19 N CB -1.366 36.841 38.487 -0.467 0.000 1.020 19 N HN 0.818 nan 8.380 nan 0.000 0.548 20 G N -0.236 108.494 108.800 -0.117 0.000 3.365 20 G HA2 0.569 4.527 3.960 -0.003 0.000 0.185 20 G HA3 0.569 4.527 3.960 -0.003 0.000 0.185 20 G C 1.137 175.953 174.900 -0.139 0.000 1.565 20 G CA 0.454 45.491 45.100 -0.105 0.000 0.984 20 G HN 0.286 nan 8.290 nan 0.000 0.604 21 A N -0.528 122.134 122.820 -0.262 0.000 1.948 21 A HA 0.073 4.391 4.320 -0.003 0.000 0.220 21 A C 1.522 178.999 177.584 -0.178 0.000 1.177 21 A CA 1.514 53.340 52.037 -0.351 0.000 0.636 21 A CB -0.509 18.050 19.000 -0.735 0.000 0.815 21 A HN 0.355 nan 8.150 nan 0.000 0.449 22 F N -0.766 119.156 119.950 -0.048 0.000 2.750 22 F HA 0.514 5.039 4.527 -0.003 0.000 0.297 22 F C 1.920 177.668 175.800 -0.086 0.000 1.138 22 F CA -0.852 57.098 58.000 -0.085 0.000 1.346 22 F CB -1.001 37.899 39.000 -0.167 0.000 0.965 22 F HN 0.217 nan 8.300 nan 0.000 0.514 23 A N 0.430 123.281 122.820 0.052 0.000 1.948 23 A HA -0.191 4.127 4.320 -0.003 0.000 0.220 23 A C 1.805 179.379 177.584 -0.016 0.000 1.177 23 A CA 1.785 53.802 52.037 -0.033 0.000 0.636 23 A CB -0.339 18.617 19.000 -0.072 0.000 0.815 23 A HN 0.370 nan 8.150 nan 0.000 0.449 24 N N -0.488 118.226 118.700 0.023 0.000 2.291 24 N HA 0.085 4.824 4.740 -0.003 0.000 0.244 24 N C -0.963 174.560 175.510 0.023 0.000 1.216 24 N CA 0.141 53.201 53.050 0.017 0.000 0.879 24 N CB 0.870 39.368 38.487 0.018 0.000 1.167 24 N HN 0.199 nan 8.380 nan 0.000 0.515 25 T N 2.514 117.077 114.554 0.015 0.000 2.770 25 T HA 0.337 4.685 4.350 -0.003 0.000 0.297 25 T C -2.537 172.085 174.700 -0.130 0.000 0.997 25 T CA -1.335 60.737 62.100 -0.046 0.000 0.949 25 T CB 2.022 70.822 68.868 -0.112 0.000 0.941 25 T HN -0.049 nan 8.240 nan 0.000 0.457 26 P HA 0.137 nan 4.420 nan 0.000 0.266 26 P C 0.693 177.833 177.300 -0.266 0.000 1.195 26 P CA -0.143 62.853 63.100 -0.173 0.000 0.768 26 P CB 0.498 32.070 31.700 -0.214 0.000 0.838 27 A N 3.798 126.525 122.820 -0.155 0.000 1.917 27 A HA -0.263 4.056 4.320 -0.003 0.000 0.219 27 A C 1.992 179.481 177.584 -0.158 0.000 1.182 27 A CA 1.956 53.896 52.037 -0.161 0.000 0.633 27 A CB -1.734 17.219 19.000 -0.078 0.000 0.819 27 A HN 0.817 nan 8.150 nan 0.000 0.448 28 H N -0.862 118.164 119.070 -0.075 0.000 2.422 28 H HA -0.086 4.469 4.556 -0.003 0.000 0.298 28 H C 1.586 176.894 175.328 -0.033 0.000 1.098 28 H CA 1.461 57.478 56.048 -0.051 0.000 1.315 28 H CB -0.442 29.303 29.762 -0.028 0.000 1.382 28 H HN 0.645 nan 8.280 nan 0.000 0.523 29 E N 0.980 120.888 120.200 -0.486 0.000 2.051 29 E HA -0.103 4.246 4.350 -0.003 0.000 0.192 29 E C 2.679 179.268 176.600 -0.018 0.000 0.991 29 E CA 1.182 57.474 56.400 -0.180 0.000 0.799 29 E CB 0.039 29.655 29.700 -0.140 0.000 0.748 29 E HN 0.443 nan 8.360 nan 0.000 0.449 30 L N 0.251 121.275 121.223 -0.331 0.000 2.046 30 L HA -0.131 4.207 4.340 -0.003 0.000 0.208 30 L C 2.600 179.368 176.870 -0.171 0.000 1.077 30 L CA 1.258 55.814 54.840 -0.473 0.000 0.747 30 L CB -0.722 40.935 42.059 -0.671 0.000 0.896 30 L HN 0.234 nan 8.230 nan 0.000 0.432 31 G N -0.408 108.325 108.800 -0.112 0.000 2.421 31 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.216 31 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.216 31 G C 1.801 176.699 174.900 -0.003 0.000 1.171 31 G CA 0.795 45.865 45.100 -0.049 0.000 0.775 31 G HN 0.456 nan 8.290 nan 0.000 0.543 32 A N 0.300 123.139 122.820 0.031 0.000 1.908 32 A HA -0.077 4.241 4.320 -0.003 0.000 0.218 32 A C 2.525 180.137 177.584 0.046 0.000 1.181 32 A CA 2.591 54.657 52.037 0.048 0.000 0.627 32 A CB -1.076 17.968 19.000 0.073 0.000 0.818 32 A HN 0.307 nan 8.150 nan 0.000 0.445 33 T N -0.137 114.466 114.554 0.081 0.000 2.708 33 T HA -0.143 4.205 4.350 -0.003 0.000 0.266 33 T C 2.022 176.754 174.700 0.053 0.000 1.037 33 T CA 2.162 64.315 62.100 0.088 0.000 1.146 33 T CB -0.751 68.248 68.868 0.218 0.000 0.865 33 T HN 0.679 nan 8.240 nan 0.000 0.435 34 V N 0.250 120.184 119.914 0.033 0.000 2.427 34 V HA -0.069 4.049 4.120 -0.003 0.000 0.248 34 V C 2.218 178.321 176.094 0.016 0.000 1.051 34 V CA 1.306 63.617 62.300 0.019 0.000 1.048 34 V CB -1.087 30.735 31.823 -0.002 0.000 0.666 34 V HN 0.481 nan 8.190 nan 0.000 0.456 35 I N 1.177 121.752 120.570 0.008 0.000 2.127 35 I HA -0.216 3.953 4.170 -0.003 0.000 0.241 35 I C 2.869 178.993 176.117 0.012 0.000 1.075 35 I CA 2.054 63.356 61.300 0.005 0.000 1.334 35 I CB -0.633 37.367 38.000 0.001 0.000 1.040 35 I HN 0.301 nan 8.210 nan 0.000 0.405 36 S N 0.677 116.387 115.700 0.016 0.000 2.370 36 S HA -0.202 4.266 4.470 -0.003 0.000 0.226 36 S C 2.228 176.839 174.600 0.019 0.000 1.033 36 S CA 1.433 59.642 58.200 0.015 0.000 1.011 36 S CB -0.406 62.801 63.200 0.011 0.000 0.852 36 S HN 0.562 nan 8.310 nan 0.000 0.457 37 A N 1.303 124.138 122.820 0.025 0.000 1.898 37 A HA -0.053 4.265 4.320 -0.003 0.000 0.216 37 A C 2.430 180.039 177.584 0.041 0.000 1.181 37 A CA 1.668 53.724 52.037 0.032 0.000 0.620 37 A CB -0.948 18.074 19.000 0.037 0.000 0.819 37 A HN 0.562 nan 8.150 nan 0.000 0.442 38 V N -2.067 117.870 119.914 0.039 0.000 2.667 38 V HA -0.114 4.004 4.120 -0.003 0.000 0.252 38 V C 2.186 178.299 176.094 0.032 0.000 1.065 38 V CA 1.663 63.989 62.300 0.044 0.000 1.083 38 V CB -0.859 30.985 31.823 0.035 0.000 0.692 38 V HN 0.431 nan 8.190 nan 0.000 0.468 39 L N 0.247 121.484 121.223 0.023 0.000 2.005 39 L HA -0.125 4.213 4.340 -0.003 0.000 0.207 39 L C 2.935 179.818 176.870 0.021 0.000 1.072 39 L CA 2.364 57.215 54.840 0.017 0.000 0.744 39 L CB -0.678 41.388 42.059 0.012 0.000 0.895 39 L HN 0.315 nan 8.230 nan 0.000 0.433 40 E N -0.147 120.067 120.200 0.023 0.000 2.118 40 E HA -0.237 4.112 4.350 -0.003 0.000 0.195 40 E C 2.325 178.944 176.600 0.031 0.000 0.992 40 E CA 1.165 57.579 56.400 0.023 0.000 0.804 40 E CB -0.048 29.665 29.700 0.021 0.000 0.741 40 E HN 0.373 nan 8.360 nan 0.000 0.458 41 R N 0.111 120.637 120.500 0.043 0.000 2.115 41 R HA 0.023 4.361 4.340 -0.003 0.000 0.226 41 R C 2.136 178.465 176.300 0.047 0.000 1.100 41 R CA 1.028 57.164 56.100 0.059 0.000 0.980 41 R CB -0.034 30.323 30.300 0.095 0.000 0.875 41 R HN 0.080 nan 8.270 nan 0.000 0.445 42 A N -0.034 122.808 122.820 0.036 0.000 2.123 42 A HA 0.197 4.516 4.320 -0.003 0.000 0.214 42 A C 1.419 179.015 177.584 0.019 0.000 1.152 42 A CA 0.761 52.813 52.037 0.025 0.000 0.728 42 A CB -0.127 18.884 19.000 0.018 0.000 0.814 42 A HN 0.407 nan 8.150 nan 0.000 0.464 43 G N -1.202 107.609 108.800 0.020 0.000 2.198 43 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.257 43 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.257 43 G C -0.046 174.861 174.900 0.012 0.000 1.042 43 G CA 0.251 45.360 45.100 0.015 0.000 0.791 43 G HN 0.880 nan 8.290 nan 0.000 0.502 44 V N 0.242 120.163 119.914 0.012 0.000 2.459 44 V HA 0.823 4.941 4.120 -0.003 0.000 0.295 44 V C 0.769 176.868 176.094 0.009 0.000 1.029 44 V CA -0.419 61.887 62.300 0.009 0.000 0.874 44 V CB 1.663 33.491 31.823 0.008 0.000 0.985 44 V HN 1.088 nan 8.190 nan 0.000 0.438 45 A N 3.374 126.199 122.820 0.008 0.000 2.322 45 A HA 0.701 5.020 4.320 -0.003 0.000 0.269 45 A C 1.439 179.026 177.584 0.006 0.000 1.094 45 A CA 0.306 52.347 52.037 0.007 0.000 0.807 45 A CB 0.782 19.786 19.000 0.006 0.000 1.047 45 A HN 1.320 nan 8.150 nan 0.000 0.487 46 A N 1.791 124.615 122.820 0.006 0.000 1.972 46 A HA 0.073 4.391 4.320 -0.003 0.000 0.219 46 A C 2.144 179.732 177.584 0.006 0.000 1.169 46 A CA 2.093 54.134 52.037 0.006 0.000 0.635 46 A CB -1.177 17.826 19.000 0.006 0.000 0.810 46 A HN 1.510 nan 8.150 nan 0.000 0.446 47 G N -0.530 108.274 108.800 0.006 0.000 2.501 47 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.220 47 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.220 47 G C 1.240 176.144 174.900 0.007 0.000 1.114 47 G CA 0.969 46.073 45.100 0.006 0.000 0.757 47 G HN 0.713 nan 8.290 nan 0.000 0.559 48 E N -0.561 119.643 120.200 0.007 0.000 2.474 48 E HA 0.132 4.480 4.350 -0.003 0.000 0.194 48 E C 0.169 176.774 176.600 0.007 0.000 1.041 48 E CA -0.395 56.010 56.400 0.007 0.000 0.874 48 E CB 0.729 30.433 29.700 0.006 0.000 0.914 48 E HN 0.193 nan 8.360 nan 0.000 0.498 49 V N 2.267 122.185 119.914 0.006 0.000 2.555 49 V HA -0.021 4.097 4.120 -0.003 0.000 0.286 49 V C 0.780 176.881 176.094 0.011 0.000 1.044 49 V CA 0.368 62.671 62.300 0.006 0.000 1.026 49 V CB 1.104 32.928 31.823 0.002 0.000 0.981 49 V HN 0.191 nan 8.190 nan 0.000 0.480 50 N N 2.762 121.470 118.700 0.014 0.000 2.368 50 N HA 0.095 4.833 4.740 -0.003 0.000 0.178 50 N C 0.353 175.884 175.510 0.036 0.000 1.021 50 N CA 0.302 53.367 53.050 0.024 0.000 0.875 50 N CB 0.532 39.035 38.487 0.026 0.000 1.020 50 N HN 0.796 nan 8.380 nan 0.000 0.433 51 E N 0.080 120.299 120.200 0.031 0.000 2.352 51 E HA 0.337 4.686 4.350 -0.003 0.000 0.280 51 E C -1.844 174.745 176.600 -0.019 0.000 0.930 51 E CA -0.519 55.906 56.400 0.042 0.000 0.765 51 E CB 2.076 31.842 29.700 0.110 0.000 1.219 51 E HN -0.259 nan 8.360 nan 0.000 0.434 52 V N 5.125 125.011 119.914 -0.048 0.000 2.370 52 V HA 0.452 4.570 4.120 -0.003 0.000 0.283 52 V C -0.209 175.718 176.094 -0.278 0.000 1.023 52 V CA -0.463 61.766 62.300 -0.119 0.000 0.857 52 V CB 1.169 32.946 31.823 -0.077 0.000 0.985 52 V HN 0.548 nan 8.190 nan 0.000 0.443 53 I N 6.512 126.845 120.570 -0.394 0.000 2.382 53 I HA 0.469 4.638 4.170 -0.003 0.000 0.285 53 I C -0.804 175.032 176.117 -0.468 0.000 1.007 53 I CA -0.263 60.606 61.300 -0.718 0.000 1.142 53 I CB 1.438 38.903 38.000 -0.891 0.000 1.289 53 I HN 0.349 nan 8.210 nan 0.000 0.453 54 L N 5.917 126.904 121.223 -0.392 0.000 2.342 54 L HA 0.525 4.863 4.340 -0.003 0.000 0.276 54 L C 0.728 177.490 176.870 -0.179 0.000 0.997 54 L CA -0.629 54.074 54.840 -0.228 0.000 0.838 54 L CB 1.790 43.762 42.059 -0.144 0.000 1.224 54 L HN 0.663 nan 8.230 nan 0.000 0.416 55 G N 2.358 111.067 108.800 -0.153 0.000 2.321 55 G HA2 0.255 4.213 3.960 -0.003 0.000 0.237 55 G HA3 0.255 4.213 3.960 -0.003 0.000 0.237 55 G C -0.550 174.310 174.900 -0.066 0.000 1.282 55 G CA 0.186 45.231 45.100 -0.092 0.000 0.886 55 G HN 0.666 nan 8.290 nan 0.000 0.528 56 Q N 1.428 121.204 119.800 -0.041 0.000 2.520 56 Q HA 0.193 4.531 4.340 -0.003 0.000 0.237 56 Q C -0.335 175.653 176.000 -0.019 0.000 0.875 56 Q CA -0.713 55.070 55.803 -0.034 0.000 1.028 56 Q CB 1.472 30.194 28.738 -0.028 0.000 1.534 56 Q HN 0.311 nan 8.270 nan 0.000 0.471 57 V N 3.958 123.855 119.914 -0.027 0.000 2.825 57 V HA 0.080 4.198 4.120 -0.003 0.000 0.246 57 V C 0.678 176.762 176.094 -0.016 0.000 1.068 57 V CA 0.820 63.109 62.300 -0.019 0.000 1.088 57 V CB 0.207 32.011 31.823 -0.031 0.000 0.733 57 V HN 0.664 nan 8.190 nan 0.000 0.468 58 L N 2.222 123.433 121.223 -0.021 0.000 2.679 58 L HA 0.321 4.659 4.340 -0.003 0.000 0.238 58 L C -1.689 175.178 176.870 -0.006 0.000 1.330 58 L CA -0.682 54.150 54.840 -0.015 0.000 0.935 58 L CB 1.157 43.204 42.059 -0.021 0.000 1.243 58 L HN 0.146 nan 8.230 nan 0.000 0.484 59 P HA 0.041 nan 4.420 nan 0.000 0.255 59 P C 0.680 177.989 177.300 0.015 0.000 1.248 59 P CA 0.084 63.190 63.100 0.011 0.000 0.807 59 P CB 0.438 32.145 31.700 0.012 0.000 1.150 60 A N 0.731 123.557 122.820 0.011 0.000 2.566 60 A HA 0.368 4.686 4.320 -0.003 0.000 0.245 60 A C 1.608 179.205 177.584 0.022 0.000 1.056 60 A CA 0.915 52.961 52.037 0.015 0.000 0.757 60 A CB -1.189 17.818 19.000 0.013 0.000 0.979 60 A HN 0.389 nan 8.150 nan 0.000 0.508 61 G N 1.567 110.382 108.800 0.025 0.000 2.225 61 G HA2 -0.311 3.648 3.960 -0.003 0.000 0.254 61 G HA3 -0.311 3.648 3.960 -0.003 0.000 0.254 61 G C 0.796 175.716 174.900 0.034 0.000 0.988 61 G CA 0.879 45.997 45.100 0.030 0.000 0.625 61 G HN 0.925 nan 8.290 nan 0.000 0.527 62 E N 0.553 120.775 120.200 0.036 0.000 2.482 62 E HA 0.403 4.751 4.350 -0.003 0.000 0.196 62 E C 1.465 178.078 176.600 0.022 0.000 1.047 62 E CA 1.189 57.622 56.400 0.054 0.000 0.869 62 E CB -0.178 29.568 29.700 0.077 0.000 0.836 62 E HN 1.780 nan 8.360 nan 0.000 0.520 63 G N 0.571 109.375 108.800 0.007 0.000 2.631 63 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.504 63 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.504 63 G C -0.900 173.986 174.900 -0.023 0.000 1.306 63 G CA -0.501 44.591 45.100 -0.013 0.000 0.897 63 G HN 0.238 nan 8.290 nan 0.000 0.520 64 Q N 0.374 120.157 119.800 -0.028 0.000 2.247 64 Q HA 0.204 4.542 4.340 -0.003 0.000 0.288 64 Q C 1.016 176.997 176.000 -0.031 0.000 1.079 64 Q CA 0.799 56.589 55.803 -0.022 0.000 0.932 64 Q CB 0.122 28.848 28.738 -0.020 0.000 1.133 64 Q HN 0.937 nan 8.270 nan 0.000 0.377 65 N N 3.821 122.515 118.700 -0.009 0.000 2.629 65 N HA -0.168 4.570 4.740 -0.003 0.000 0.278 65 N C -2.360 173.134 175.510 -0.026 0.000 1.102 65 N CA 0.027 53.079 53.050 0.002 0.000 0.759 65 N CB -0.147 38.353 38.487 0.021 0.000 0.911 65 N HN 0.414 nan 8.380 nan 0.000 0.553 66 P HA -0.171 nan 4.420 nan 0.000 0.217 66 P C 1.203 178.491 177.300 -0.020 0.000 1.148 66 P CA 2.152 65.227 63.100 -0.043 0.000 0.834 66 P CB -0.046 31.666 31.700 0.020 0.000 0.783 67 A N -0.188 122.625 122.820 -0.011 0.000 1.917 67 A HA -0.269 4.049 4.320 -0.003 0.000 0.219 67 A C 2.401 179.974 177.584 -0.019 0.000 1.182 67 A CA 2.269 54.291 52.037 -0.024 0.000 0.633 67 A CB -1.088 17.886 19.000 -0.043 0.000 0.819 67 A HN 0.055 nan 8.150 nan 0.000 0.448 68 R N -0.082 120.410 120.500 -0.013 0.000 2.090 68 R HA -0.066 4.272 4.340 -0.003 0.000 0.228 68 R C 2.215 178.492 176.300 -0.037 0.000 1.110 68 R CA 1.908 58.001 56.100 -0.012 0.000 0.973 68 R CB -0.611 29.689 30.300 -0.001 0.000 0.869 68 R HN 0.694 nan 8.270 nan 0.000 0.440 69 Q N -0.441 119.304 119.800 -0.091 0.000 2.135 69 Q HA -0.112 4.226 4.340 -0.003 0.000 0.204 69 Q C 2.080 178.058 176.000 -0.037 0.000 0.981 69 Q CA 1.713 57.420 55.803 -0.161 0.000 0.856 69 Q CB -0.234 28.204 28.738 -0.500 0.000 0.902 69 Q HN 0.465 nan 8.270 nan 0.000 0.425 70 A N 1.118 123.952 122.820 0.023 0.000 1.930 70 A HA -0.078 4.241 4.320 -0.003 0.000 0.217 70 A C 2.288 179.897 177.584 0.042 0.000 1.175 70 A CA 1.536 53.626 52.037 0.087 0.000 0.627 70 A CB -0.649 18.390 19.000 0.065 0.000 0.815 70 A HN 0.390 nan 8.150 nan 0.000 0.443 71 A N -0.825 122.003 122.820 0.013 0.000 1.897 71 A HA -0.036 4.283 4.320 -0.003 0.000 0.215 71 A C 2.182 179.773 177.584 0.011 0.000 1.181 71 A CA 1.726 53.766 52.037 0.006 0.000 0.620 71 A CB -0.459 18.540 19.000 -0.003 0.000 0.821 71 A HN 0.412 nan 8.150 nan 0.000 0.443 72 M N -0.363 119.241 119.600 0.007 0.000 2.117 72 M HA -0.135 4.344 4.480 -0.003 0.000 0.262 72 M C 2.111 178.421 176.300 0.017 0.000 1.065 72 M CA 1.908 57.212 55.300 0.007 0.000 1.114 72 M CB -1.057 31.541 32.600 -0.003 0.000 1.361 72 M HN 0.528 nan 8.290 nan 0.000 0.408 73 K N 0.439 120.859 120.400 0.034 0.000 2.057 73 K HA -0.060 4.258 4.320 -0.003 0.000 0.207 73 K C 1.746 178.366 176.600 0.032 0.000 1.049 73 K CA 1.455 57.771 56.287 0.047 0.000 0.931 73 K CB -0.053 32.504 32.500 0.095 0.000 0.714 73 K HN 0.258 nan 8.250 nan 0.000 0.440 74 A N 0.012 122.849 122.820 0.029 0.000 2.239 74 A HA 0.146 4.464 4.320 -0.003 0.000 0.209 74 A C 1.234 178.825 177.584 0.012 0.000 1.171 74 A CA 0.912 52.960 52.037 0.018 0.000 0.768 74 A CB -0.581 18.429 19.000 0.017 0.000 0.790 74 A HN 0.575 nan 8.150 nan 0.000 0.478 75 G N -1.415 107.392 108.800 0.012 0.000 2.137 75 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.237 75 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.237 75 G C 0.126 175.030 174.900 0.007 0.000 1.002 75 G CA 0.072 45.177 45.100 0.008 0.000 0.702 75 G HN 0.747 nan 8.290 nan 0.000 0.515 76 V N 2.769 122.687 119.914 0.008 0.000 2.572 76 V HA 0.325 4.444 4.120 -0.003 0.000 0.291 76 V C -0.548 175.550 176.094 0.007 0.000 1.039 76 V CA -0.700 61.604 62.300 0.007 0.000 1.055 76 V CB 1.029 32.855 31.823 0.005 0.000 0.969 76 V HN 0.348 nan 8.190 nan 0.000 0.482 77 P HA 0.045 nan 4.420 nan 0.000 0.272 77 P C 0.429 177.734 177.300 0.009 0.000 1.230 77 P CA -0.308 62.797 63.100 0.008 0.000 0.788 77 P CB 0.570 32.274 31.700 0.008 0.000 0.949 78 Q N 0.776 120.580 119.800 0.007 0.000 2.291 78 Q HA -0.196 4.142 4.340 -0.003 0.000 0.206 78 Q C 0.898 176.904 176.000 0.010 0.000 0.976 78 Q CA 1.633 57.441 55.803 0.008 0.000 0.875 78 Q CB -0.438 28.303 28.738 0.005 0.000 0.927 78 Q HN 0.381 nan 8.270 nan 0.000 0.450 79 E N 1.464 121.670 120.200 0.010 0.000 2.274 79 E HA 0.095 4.443 4.350 -0.003 0.000 0.194 79 E C 0.595 177.205 176.600 0.017 0.000 0.996 79 E CA 0.768 57.175 56.400 0.012 0.000 0.840 79 E CB 0.001 29.706 29.700 0.010 0.000 0.772 79 E HN 0.529 nan 8.360 nan 0.000 0.491 80 A N 0.654 123.485 122.820 0.019 0.000 2.310 80 A HA 0.451 4.769 4.320 -0.003 0.000 0.260 80 A C 0.635 178.242 177.584 0.037 0.000 1.112 80 A CA 0.082 52.135 52.037 0.027 0.000 0.804 80 A CB 0.176 19.190 19.000 0.022 0.000 1.081 80 A HN 0.194 nan 8.150 nan 0.000 0.499 81 T N -3.025 111.564 114.554 0.058 0.000 2.910 81 T HA 0.832 5.180 4.350 -0.003 0.000 0.287 81 T C -0.496 174.270 174.700 0.111 0.000 1.050 81 T CA -0.145 62.008 62.100 0.088 0.000 1.011 81 T CB 1.744 70.679 68.868 0.111 0.000 1.195 81 T HN 2.133 nan 8.240 nan 0.000 0.540 82 A N 0.971 123.886 122.820 0.157 0.000 2.577 82 A HA 0.728 5.046 4.320 -0.003 0.000 0.297 82 A C -1.809 175.934 177.584 0.264 0.000 1.060 82 A CA -1.090 51.026 52.037 0.133 0.000 0.697 82 A CB 1.288 20.311 19.000 0.039 0.000 1.281 82 A HN 1.167 nan 8.150 nan 0.000 0.402 83 W N 1.100 122.388 121.300 -0.020 0.000 3.213 83 W HA 0.729 5.389 4.660 0.000 0.000 0.318 83 W C -0.297 176.210 176.519 -0.020 0.000 1.248 83 W CA -0.883 56.450 57.345 -0.020 0.000 1.187 83 W CB 0.963 30.411 29.460 -0.020 0.000 1.403 83 W HN 1.250 nan 8.180 nan 0.000 0.556 84 G N 1.422 110.339 108.800 0.195 0.000 2.461 84 G HA2 0.808 4.767 3.960 -0.003 0.000 0.329 84 G HA3 0.808 4.767 3.960 -0.003 0.000 0.329 84 G C -1.084 173.923 174.900 0.179 0.000 1.170 84 G CA -0.952 44.185 45.100 0.062 0.000 0.935 84 G HN 0.614 nan 8.290 nan 0.000 0.492 85 M N -0.625 119.015 119.600 0.067 0.000 2.721 85 M HA 0.658 5.136 4.480 -0.003 0.000 0.271 85 M C -1.443 174.888 176.300 0.052 0.000 1.259 85 M CA -1.168 54.206 55.300 0.124 0.000 0.835 85 M CB 2.251 34.964 32.600 0.189 0.000 1.689 85 M HN 0.352 nan 8.290 nan 0.000 0.470 86 N N 0.630 119.370 118.700 0.067 0.000 2.594 86 N HA 0.315 5.053 4.740 -0.003 0.000 0.280 86 N C -1.913 173.631 175.510 0.056 0.000 1.156 86 N CA -0.084 52.993 53.050 0.045 0.000 0.831 86 N CB 1.623 40.132 38.487 0.037 0.000 1.379 86 N HN 0.901 nan 8.380 nan 0.000 0.536 87 Q N 4.971 124.803 119.800 0.053 0.000 2.324 87 Q HA 0.366 4.704 4.340 -0.003 0.000 0.373 87 Q C -0.199 175.840 176.000 0.065 0.000 0.909 87 Q CA -0.406 55.438 55.803 0.069 0.000 1.135 87 Q CB 0.023 28.809 28.738 0.081 0.000 1.313 87 Q HN 0.734 nan 8.270 nan 0.000 0.417 91 S N 0.817 116.536 115.700 0.032 0.000 2.368 91 S HA -0.039 4.430 4.470 -0.003 0.000 0.225 91 S C 2.441 177.022 174.600 -0.032 0.000 1.030 91 S CA 1.759 59.959 58.200 -0.000 0.000 0.999 91 S CB -0.362 62.831 63.200 -0.011 0.000 0.844 91 S HN 0.644 nan 8.310 nan 0.000 0.459 92 G N 0.815 109.601 108.800 -0.024 0.000 2.443 92 G HA2 -0.092 3.866 3.960 -0.003 0.000 0.219 92 G HA3 -0.092 3.866 3.960 -0.003 0.000 0.219 92 G C 1.343 176.219 174.900 -0.040 0.000 1.131 92 G CA 0.564 45.640 45.100 -0.040 0.000 0.775 92 G HN 0.407 nan 8.290 nan 0.000 0.547 93 L N -0.092 121.123 121.223 -0.014 0.000 2.202 93 L HA 0.385 4.724 4.340 -0.003 0.000 0.205 93 L C 2.602 179.439 176.870 -0.056 0.000 1.083 93 L CA 1.056 55.889 54.840 -0.012 0.000 0.790 93 L CB -0.342 41.740 42.059 0.038 0.000 0.942 93 L HN 0.105 nan 8.230 nan 0.000 0.452 94 R N 0.503 120.973 120.500 -0.049 0.000 2.091 94 R HA -0.080 4.258 4.340 -0.003 0.000 0.238 94 R C 2.147 178.333 176.300 -0.190 0.000 1.136 94 R CA 1.710 57.741 56.100 -0.114 0.000 0.959 94 R CB -0.956 29.324 30.300 -0.034 0.000 0.856 94 R HN 0.451 nan 8.270 nan 0.000 0.437 95 A N -0.373 122.350 122.820 -0.162 0.000 1.948 95 A HA -0.139 4.179 4.320 -0.003 0.000 0.220 95 A C 2.324 179.773 177.584 -0.225 0.000 1.177 95 A CA 1.905 53.806 52.037 -0.227 0.000 0.636 95 A CB -0.728 18.127 19.000 -0.241 0.000 0.815 95 A HN 0.192 nan 8.150 nan 0.000 0.449 96 V N -0.325 119.479 119.914 -0.183 0.000 2.307 96 V HA -0.229 3.890 4.120 -0.003 0.000 0.245 96 V C 3.050 179.011 176.094 -0.221 0.000 1.045 96 V CA 1.911 64.115 62.300 -0.161 0.000 1.024 96 V CB -1.279 30.482 31.823 -0.103 0.000 0.651 96 V HN 0.626 nan 8.190 nan 0.000 0.449 97 A N -0.161 122.456 122.820 -0.338 0.000 1.902 97 A HA -0.159 4.159 4.320 -0.003 0.000 0.217 97 A C 2.225 179.490 177.584 -0.532 0.000 1.181 97 A CA 1.825 53.488 52.037 -0.624 0.000 0.623 97 A CB -0.565 17.723 19.000 -1.186 0.000 0.818 97 A HN 0.497 nan 8.150 nan 0.000 0.443 98 L N -0.674 120.319 121.223 -0.384 0.000 2.046 98 L HA -0.135 4.204 4.340 -0.003 0.000 0.208 98 L C 2.862 179.679 176.870 -0.089 0.000 1.077 98 L CA 1.124 55.859 54.840 -0.175 0.000 0.747 98 L CB -0.871 41.170 42.059 -0.031 0.000 0.896 98 L HN 0.490 nan 8.230 nan 0.000 0.432 99 G N -0.310 108.410 108.800 -0.132 0.000 2.440 99 G HA2 -0.327 3.632 3.960 -0.003 0.000 0.218 99 G HA3 -0.327 3.632 3.960 -0.003 0.000 0.218 99 G C 1.610 176.472 174.900 -0.063 0.000 1.154 99 G CA 0.854 45.901 45.100 -0.089 0.000 0.767 99 G HN 0.222 nan 8.290 nan 0.000 0.552 100 M N 0.368 119.908 119.600 -0.100 0.000 2.159 100 M HA -0.065 4.413 4.480 -0.003 0.000 0.263 100 M C 2.429 178.708 176.300 -0.035 0.000 1.063 100 M CA 1.611 56.870 55.300 -0.069 0.000 1.110 100 M CB -0.610 31.933 32.600 -0.094 0.000 1.374 100 M HN 0.343 nan 8.290 nan 0.000 0.411 101 Q N -0.271 119.501 119.800 -0.047 0.000 2.167 101 Q HA -0.180 4.158 4.340 -0.003 0.000 0.202 101 Q C 2.021 178.036 176.000 0.026 0.000 0.970 101 Q CA 1.271 57.076 55.803 0.003 0.000 0.855 101 Q CB -0.079 28.662 28.738 0.005 0.000 0.911 101 Q HN 0.542 nan 8.270 nan 0.000 0.438 102 Q N 0.492 120.312 119.800 0.034 0.000 2.077 102 Q HA -0.166 4.172 4.340 -0.003 0.000 0.206 102 Q C 2.064 178.083 176.000 0.031 0.000 0.989 102 Q CA 1.412 57.244 55.803 0.048 0.000 0.853 102 Q CB -0.333 28.448 28.738 0.072 0.000 0.907 102 Q HN 0.478 nan 8.270 nan 0.000 0.418 103 I N 0.423 121.005 120.570 0.020 0.000 2.286 103 I HA -0.184 3.984 4.170 -0.003 0.000 0.245 103 I C 2.295 178.423 176.117 0.018 0.000 1.104 103 I CA 0.969 62.278 61.300 0.016 0.000 1.397 103 I CB -0.409 37.595 38.000 0.008 0.000 1.072 103 I HN 0.057 nan 8.210 nan 0.000 0.417 104 A N 0.625 123.458 122.820 0.021 0.000 1.969 104 A HA -0.177 4.141 4.320 -0.003 0.000 0.218 104 A C 2.291 179.892 177.584 0.027 0.000 1.169 104 A CA 2.094 54.147 52.037 0.027 0.000 0.635 104 A CB -1.069 17.953 19.000 0.038 0.000 0.810 104 A HN 0.513 nan 8.150 nan 0.000 0.445 105 T N -4.236 110.334 114.554 0.028 0.000 3.129 105 T HA 0.394 4.743 4.350 -0.003 0.000 0.251 105 T C 1.304 176.016 174.700 0.020 0.000 1.117 105 T CA 0.998 63.112 62.100 0.025 0.000 1.034 105 T CB -0.100 68.784 68.868 0.026 0.000 0.968 105 T HN 1.657 nan 8.240 nan 0.000 0.526 106 G N 1.512 110.323 108.800 0.019 0.000 2.143 106 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.248 106 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.248 106 G C 0.464 175.373 174.900 0.016 0.000 0.991 106 G CA 0.279 45.388 45.100 0.016 0.000 0.689 106 G HN 0.538 nan 8.290 nan 0.000 0.522 107 D N 0.101 120.513 120.400 0.019 0.000 2.333 107 D HA 0.439 5.077 4.640 -0.003 0.000 0.208 107 D C 1.375 177.690 176.300 0.025 0.000 0.984 107 D CA 1.414 55.426 54.000 0.020 0.000 0.873 107 D CB 0.470 41.284 40.800 0.022 0.000 0.935 107 D HN 0.969 nan 8.370 nan 0.000 0.521 108 A N -0.839 121.997 122.820 0.026 0.000 2.594 108 A HA 0.563 4.882 4.320 -0.003 0.000 0.291 108 A C 0.414 178.009 177.584 0.019 0.000 1.105 108 A CA -0.420 51.632 52.037 0.026 0.000 0.694 108 A CB 1.570 20.593 19.000 0.037 0.000 1.291 108 A HN -0.116 nan 8.150 nan 0.000 0.410 109 S N -0.381 115.328 115.700 0.015 0.000 2.545 109 S HA 0.371 4.840 4.470 -0.003 0.000 0.232 109 S C 0.276 174.880 174.600 0.008 0.000 1.070 109 S CA 0.525 58.731 58.200 0.011 0.000 0.923 109 S CB 0.132 63.338 63.200 0.010 0.000 0.806 109 S HN 0.546 nan 8.310 nan 0.000 0.506 110 I N 2.753 123.328 120.570 0.008 0.000 2.500 110 I HA 0.415 4.583 4.170 -0.003 0.000 0.286 110 I C -1.506 174.610 176.117 -0.001 0.000 1.063 110 I CA -0.360 60.942 61.300 0.002 0.000 1.062 110 I CB 1.851 39.852 38.000 0.003 0.000 1.223 110 I HN 0.074 nan 8.210 nan 0.000 0.435 111 I N 6.486 127.049 120.570 -0.011 0.000 2.569 111 I HA 0.433 4.602 4.170 -0.003 0.000 0.296 111 I C -0.077 176.017 176.117 -0.038 0.000 1.028 111 I CA -0.909 60.376 61.300 -0.025 0.000 1.082 111 I CB 2.407 40.387 38.000 -0.033 0.000 1.264 111 I HN 0.093 nan 8.210 nan 0.000 0.429 112 V N 4.917 124.800 119.914 -0.051 0.000 2.370 112 V HA 0.770 4.888 4.120 -0.003 0.000 0.283 112 V C 0.204 176.237 176.094 -0.102 0.000 1.023 112 V CA -0.510 61.755 62.300 -0.059 0.000 0.857 112 V CB 1.403 33.200 31.823 -0.044 0.000 0.985 112 V HN 0.884 nan 8.190 nan 0.000 0.443 113 A N 3.606 126.363 122.820 -0.105 0.000 2.393 113 A HA 1.019 5.338 4.320 -0.003 0.000 0.306 113 A C 0.166 177.679 177.584 -0.118 0.000 1.050 113 A CA 0.208 52.154 52.037 -0.151 0.000 0.724 113 A CB 1.988 20.891 19.000 -0.163 0.000 1.248 113 A HN 1.218 nan 8.150 nan 0.000 0.424 114 G N 0.141 108.861 108.800 -0.134 0.000 2.637 114 G HA2 0.718 4.677 3.960 -0.003 0.000 0.112 114 G HA3 0.718 4.677 3.960 -0.003 0.000 0.112 114 G C -0.129 174.708 174.900 -0.106 0.000 1.181 114 G CA 0.504 45.546 45.100 -0.098 0.000 1.150 114 G HN 1.869 nan 8.290 nan 0.000 0.561 115 G N -0.784 107.968 108.800 -0.080 0.000 2.682 115 G HA2 0.765 4.724 3.960 -0.003 0.000 0.290 115 G HA3 0.765 4.724 3.960 -0.003 0.000 0.290 115 G C -0.868 173.987 174.900 -0.075 0.000 1.425 115 G CA 0.004 45.056 45.100 -0.081 0.000 0.807 115 G HN 1.510 nan 8.290 nan 0.000 0.482 116 M N -0.901 118.653 119.600 -0.076 0.000 2.471 116 M HA 0.897 5.375 4.480 -0.003 0.000 0.284 116 M C -1.921 174.331 176.300 -0.080 0.000 1.203 116 M CA -0.908 54.340 55.300 -0.086 0.000 0.915 116 M CB 2.724 35.273 32.600 -0.086 0.000 1.734 116 M HN 0.493 nan 8.290 nan 0.000 0.485 117 E N 0.759 120.904 120.200 -0.091 0.000 2.347 117 E HA 0.516 4.865 4.350 -0.003 0.000 0.285 117 E C -2.005 174.552 176.600 -0.071 0.000 0.925 117 E CA -0.169 56.185 56.400 -0.077 0.000 0.779 117 E CB 2.533 32.181 29.700 -0.087 0.000 1.233 117 E HN 0.721 nan 8.360 nan 0.000 0.414 118 S N 4.898 120.569 115.700 -0.049 0.000 2.622 118 S HA 0.314 4.782 4.470 -0.003 0.000 0.283 118 S C 0.549 175.159 174.600 0.017 0.000 1.197 118 S CA -0.377 57.809 58.200 -0.022 0.000 1.146 118 S CB 0.161 63.336 63.200 -0.041 0.000 1.007 118 S HN 0.701 nan 8.310 nan 0.000 0.478 119 M N 2.223 121.856 119.600 0.055 0.000 2.319 119 M HA -0.017 4.462 4.480 -0.003 0.000 0.265 119 M C 2.200 178.656 176.300 0.260 0.000 1.068 119 M CA 0.923 56.291 55.300 0.113 0.000 1.118 119 M CB -0.293 32.343 32.600 0.059 0.000 1.395 119 M HN 0.560 nan 8.290 nan 0.000 0.435 120 S N 0.502 116.321 115.700 0.199 0.000 2.359 120 S HA -0.059 4.410 4.470 -0.003 0.000 0.224 120 S C 1.761 176.351 174.600 -0.017 0.000 1.035 120 S CA 1.174 59.367 58.200 -0.010 0.000 1.018 120 S CB -0.135 63.000 63.200 -0.109 0.000 0.876 120 S HN 0.422 nan 8.310 nan 0.000 0.448 121 M N 1.124 120.727 119.600 0.005 0.000 2.659 121 M HA 0.244 4.722 4.480 -0.003 0.000 0.243 121 M C 0.806 177.113 176.300 0.010 0.000 1.111 121 M CA -0.106 55.194 55.300 0.001 0.000 1.070 121 M CB -1.568 31.030 32.600 -0.003 0.000 1.525 121 M HN 0.165 nan 8.290 nan 0.000 0.517 122 A N 3.465 126.296 122.820 0.019 0.000 2.520 122 A HA 0.313 4.632 4.320 -0.003 0.000 0.245 122 A C -1.912 175.652 177.584 -0.034 0.000 1.072 122 A CA -0.693 51.343 52.037 -0.003 0.000 0.761 122 A CB -0.687 18.311 19.000 -0.003 0.000 1.004 122 A HN 0.172 nan 8.150 nan 0.000 0.499 123 P HA 0.398 nan 4.420 nan 0.000 0.281 123 P C -0.857 176.387 177.300 -0.094 0.000 1.281 123 P CA -0.384 62.709 63.100 -0.013 0.000 0.811 123 P CB 0.740 32.464 31.700 0.039 0.000 1.154 124 H N -1.432 117.671 119.070 0.054 0.000 2.479 124 H HA 0.494 5.048 4.556 -0.003 0.000 0.335 124 H C 0.145 175.514 175.328 0.069 0.000 1.142 124 H CA -0.010 56.074 56.048 0.059 0.000 1.234 124 H CB 0.700 30.493 29.762 0.052 0.000 1.503 124 H HN 0.624 nan 8.280 nan 0.000 0.510 125 C N 1.071 120.489 119.300 0.197 0.000 3.236 125 C HA 0.989 5.448 4.460 -0.003 0.000 0.312 125 C C -0.919 174.184 174.990 0.188 0.000 1.374 125 C CA -0.686 58.429 59.018 0.161 0.000 1.455 125 C CB 0.819 28.624 27.740 0.108 0.000 1.834 125 C HN 0.996 nan 8.230 nan 0.000 0.460 126 A N 0.242 123.174 122.820 0.187 0.000 2.540 126 A HA 0.643 4.961 4.320 -0.003 0.000 0.297 126 A C -1.181 176.491 177.584 0.147 0.000 1.056 126 A CA -0.244 51.915 52.037 0.204 0.000 0.700 126 A CB 0.637 19.843 19.000 0.344 0.000 1.280 126 A HN 1.299 nan 8.150 nan 0.000 0.398 127 H N 3.158 122.233 119.070 0.009 0.000 2.864 127 H HA 0.467 5.022 4.556 -0.001 0.000 0.281 127 H C -0.591 174.678 175.328 -0.099 0.000 1.093 127 H CA -0.090 55.939 56.048 -0.031 0.000 1.453 127 H CB 0.500 30.249 29.762 -0.022 0.000 1.462 127 H HN 0.541 nan 8.280 nan 0.000 0.480 128 L N 5.291 126.369 121.223 -0.242 0.000 3.069 128 L HA 0.206 4.544 4.340 -0.003 0.000 0.271 128 L C 2.124 178.808 176.870 -0.309 0.000 1.201 128 L CA -0.154 54.483 54.840 -0.338 0.000 1.015 128 L CB 0.206 42.124 42.059 -0.235 0.000 1.371 128 L HN 0.594 nan 8.230 nan 0.000 0.574 129 R N 0.510 120.795 120.500 -0.358 0.000 2.075 129 R HA -0.053 4.285 4.340 -0.003 0.000 0.232 129 R C 2.202 178.389 176.300 -0.189 0.000 1.126 129 R CA 1.477 57.469 56.100 -0.180 0.000 0.963 129 R CB -0.393 29.899 30.300 -0.014 0.000 0.858 129 R HN 0.372 nan 8.270 nan 0.000 0.435 130 G N 0.385 109.014 108.800 -0.284 0.000 2.534 130 G HA2 0.145 4.104 3.960 -0.003 0.000 0.217 130 G HA3 0.145 4.104 3.960 -0.003 0.000 0.217 130 G C 0.554 175.357 174.900 -0.162 0.000 1.128 130 G CA 0.502 45.492 45.100 -0.183 0.000 0.784 130 G HN 0.617 nan 8.290 nan 0.000 0.542 131 G N -1.850 106.825 108.800 -0.209 0.000 2.758 131 G HA2 0.018 3.977 3.960 -0.003 0.000 0.686 131 G HA3 0.018 3.977 3.960 -0.003 0.000 0.686 131 G C -0.514 174.271 174.900 -0.193 0.000 1.389 131 G CA -0.390 44.601 45.100 -0.181 0.000 0.845 131 G HN 0.878 nan 8.290 nan 0.000 0.572 132 V N 2.451 122.256 119.914 -0.182 0.000 2.271 132 V HA 0.232 4.350 4.120 -0.003 0.000 0.259 132 V C 1.532 177.595 176.094 -0.052 0.000 1.030 132 V CA 0.025 62.242 62.300 -0.137 0.000 0.957 132 V CB 0.690 32.388 31.823 -0.208 0.000 1.186 132 V HN 0.850 nan 8.190 nan 0.000 0.471 133 K N 1.800 122.174 120.400 -0.044 0.000 2.242 133 K HA -0.131 4.187 4.320 -0.003 0.000 0.206 133 K C 0.588 177.188 176.600 0.001 0.000 1.045 133 K CA 1.617 57.892 56.287 -0.020 0.000 0.930 133 K CB 0.146 32.634 32.500 -0.020 0.000 0.726 133 K HN 0.599 nan 8.250 nan 0.000 0.462 134 M N -1.782 117.824 119.600 0.012 0.000 2.449 134 M HA 0.343 4.821 4.480 -0.003 0.000 0.291 134 M C -1.473 174.856 176.300 0.048 0.000 1.148 134 M CA 0.158 55.475 55.300 0.028 0.000 0.925 134 M CB 2.321 34.932 32.600 0.018 0.000 1.767 134 M HN 0.216 nan 8.290 nan 0.000 0.503 135 G N 2.335 111.172 108.800 0.061 0.000 2.663 135 G HA2 -0.047 3.911 3.960 -0.003 0.000 0.686 135 G HA3 -0.047 3.911 3.960 -0.003 0.000 0.686 135 G C -1.679 173.290 174.900 0.115 0.000 1.288 135 G CA -0.524 44.618 45.100 0.070 0.000 0.836 135 G HN 0.847 nan 8.290 nan 0.000 0.584 136 D N -0.251 120.198 120.400 0.082 0.000 2.368 136 D HA 0.603 5.241 4.640 -0.003 0.000 0.240 136 D C 0.625 177.023 176.300 0.163 0.000 1.169 136 D CA 1.038 55.074 54.000 0.061 0.000 0.906 136 D CB 0.664 41.459 40.800 -0.009 0.000 1.187 136 D HN 0.710 nan 8.370 nan 0.000 0.435 137 F N -2.235 117.718 119.950 0.005 0.000 2.650 137 F HA 0.587 5.113 4.527 -0.003 0.000 0.320 137 F C -0.500 175.310 175.800 0.016 0.000 1.091 137 F CA -1.327 56.679 58.000 0.010 0.000 0.962 137 F CB 1.313 40.317 39.000 0.006 0.000 1.363 137 F HN -0.122 nan 8.300 nan 0.000 0.482 138 K N 2.050 122.536 120.400 0.144 0.000 2.156 138 K HA 0.453 4.771 4.320 -0.003 0.000 0.271 138 K C -0.825 175.839 176.600 0.106 0.000 0.995 138 K CA -0.866 55.443 56.287 0.035 0.000 0.890 138 K CB 1.303 33.856 32.500 0.089 0.000 1.073 138 K HN 0.514 nan 8.250 nan 0.000 0.454 139 M N 4.164 123.759 119.600 -0.007 0.000 2.080 139 M HA 0.286 4.764 4.480 -0.003 0.000 0.350 139 M C -0.511 175.888 176.300 0.164 0.000 1.173 139 M CA -0.670 54.684 55.300 0.089 0.000 1.052 139 M CB 0.590 33.179 32.600 -0.019 0.000 1.577 139 M HN 0.368 nan 8.290 nan 0.000 0.455 140 I N 2.817 123.515 120.570 0.213 0.000 2.331 140 I HA 0.148 4.317 4.170 -0.003 0.000 0.292 140 I C 0.444 176.690 176.117 0.215 0.000 0.998 140 I CA -0.608 60.812 61.300 0.199 0.000 1.267 140 I CB 0.895 38.975 38.000 0.134 0.000 1.386 140 I HN 0.501 nan 8.210 nan 0.000 0.476 141 D N 4.998 125.512 120.400 0.190 0.000 2.346 141 D HA 0.007 4.645 4.640 -0.003 0.000 0.260 141 D C 1.364 177.619 176.300 -0.075 0.000 1.252 141 D CA 0.056 53.989 54.000 -0.112 0.000 0.895 141 D CB 1.109 41.897 40.800 -0.021 0.000 1.097 141 D HN 0.701 nan 8.370 nan 0.000 0.489 142 T N 1.424 115.911 114.554 -0.112 0.000 2.867 142 T HA -0.211 4.137 4.350 -0.003 0.000 0.268 142 T C 1.999 176.678 174.700 -0.036 0.000 1.057 142 T CA 0.725 62.800 62.100 -0.043 0.000 1.136 142 T CB -0.188 68.662 68.868 -0.031 0.000 0.874 142 T HN 0.503 nan 8.240 nan 0.000 0.466 143 M N 0.655 120.221 119.600 -0.056 0.000 2.086 143 M HA -0.015 4.463 4.480 -0.003 0.000 0.261 143 M C 2.110 178.397 176.300 -0.022 0.000 1.067 143 M CA 1.784 57.060 55.300 -0.040 0.000 1.116 143 M CB -0.319 32.258 32.600 -0.038 0.000 1.348 143 M HN 0.284 nan 8.290 nan 0.000 0.407 144 I N 0.113 120.682 120.570 -0.002 0.000 2.233 144 I HA -0.260 3.909 4.170 -0.003 0.000 0.243 144 I C 2.449 178.616 176.117 0.084 0.000 1.093 144 I CA 1.131 62.465 61.300 0.057 0.000 1.380 144 I CB -0.414 37.640 38.000 0.091 0.000 1.067 144 I HN 0.275 nan 8.210 nan 0.000 0.413 145 K N 1.100 121.533 120.400 0.054 0.000 2.031 145 K HA -0.150 4.169 4.320 -0.003 0.000 0.205 145 K C 1.469 178.076 176.600 0.012 0.000 1.049 145 K CA 1.770 58.081 56.287 0.040 0.000 0.939 145 K CB -0.114 32.406 32.500 0.033 0.000 0.717 145 K HN 0.171 nan 8.250 nan 0.000 0.438 146 D N -1.457 118.945 120.400 0.003 0.000 2.346 146 D HA 0.097 4.736 4.640 -0.003 0.000 0.206 146 D C 1.484 177.781 176.300 -0.005 0.000 1.001 146 D CA 0.972 54.967 54.000 -0.009 0.000 0.871 146 D CB 0.525 41.318 40.800 -0.012 0.000 0.943 146 D HN 0.429 nan 8.370 nan 0.000 0.518 147 G N -0.169 108.631 108.800 0.001 0.000 2.651 147 G HA2 0.117 4.075 3.960 -0.003 0.000 0.207 147 G HA3 0.117 4.075 3.960 -0.003 0.000 0.207 147 G C 1.322 176.240 174.900 0.030 0.000 1.131 147 G CA -0.029 45.070 45.100 -0.002 0.000 0.816 147 G HN 0.193 nan 8.290 nan 0.000 0.534 148 L N 0.436 121.698 121.223 0.064 0.000 3.039 148 L HA 0.289 4.628 4.340 -0.003 0.000 0.269 148 L C 0.030 177.015 176.870 0.192 0.000 1.169 148 L CA 0.119 55.033 54.840 0.124 0.000 0.986 148 L CB 1.237 43.367 42.059 0.118 0.000 1.377 148 L HN -0.075 nan 8.230 nan 0.000 0.575 149 T N 0.005 114.645 114.554 0.143 0.000 2.794 149 T HA 0.194 4.543 4.350 -0.003 0.000 0.280 149 T C -0.631 174.083 174.700 0.024 0.000 0.987 149 T CA -0.320 61.845 62.100 0.109 0.000 0.993 149 T CB 2.110 71.016 68.868 0.064 0.000 0.939 149 T HN -0.036 nan 8.240 nan 0.000 0.449 150 D N 1.729 122.143 120.400 0.024 0.000 2.390 150 D HA 0.383 5.022 4.640 -0.003 0.000 0.249 150 D C 1.021 177.196 176.300 -0.208 0.000 1.144 150 D CA -0.243 53.742 54.000 -0.026 0.000 0.880 150 D CB 0.792 41.642 40.800 0.084 0.000 1.182 150 D HN 0.526 nan 8.370 nan 0.000 0.451 151 A N 3.161 125.723 122.820 -0.430 0.000 2.067 151 A HA -0.015 4.303 4.320 -0.003 0.000 0.217 151 A C 1.388 178.523 177.584 -0.747 0.000 1.156 151 A CA 0.647 52.307 52.037 -0.629 0.000 0.683 151 A CB -0.432 18.089 19.000 -0.798 0.000 0.808 151 A HN 0.633 nan 8.150 nan 0.000 0.455 152 F N -2.538 117.265 119.950 -0.244 0.000 2.262 152 F HA 0.114 4.638 4.527 -0.005 0.000 0.292 152 F C 1.718 177.103 175.800 -0.691 0.000 1.081 152 F CA 0.753 58.465 58.000 -0.480 0.000 1.355 152 F CB -0.470 38.176 39.000 -0.591 0.000 1.069 152 F HN 0.227 nan 8.300 nan 0.000 0.506 153 Y N -0.699 119.472 120.300 -0.215 0.000 2.442 153 Y HA 0.411 4.961 4.550 -0.001 0.000 0.250 153 Y C 1.982 177.545 175.900 -0.561 0.000 1.113 153 Y CA 0.005 57.807 58.100 -0.496 0.000 1.273 153 Y CB 0.075 37.953 38.460 -0.970 0.000 1.138 153 Y HN 0.129 nan 8.280 nan 0.000 0.522 154 G N 0.075 108.684 108.800 -0.319 0.000 2.162 154 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.260 154 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.260 154 G C -0.176 174.624 174.900 -0.166 0.000 0.976 154 G CA 0.548 45.525 45.100 -0.205 0.000 0.655 154 G HN 0.405 nan 8.290 nan 0.000 0.533 155 Y N -0.080 120.180 120.300 -0.067 0.000 2.567 155 Y HA 0.834 5.383 4.550 -0.001 0.000 0.333 155 Y C 0.512 176.299 175.900 -0.188 0.000 1.106 155 Y CA -3.046 54.944 58.100 -0.183 0.000 1.157 155 Y CB 0.395 38.815 38.460 -0.067 0.000 1.277 155 Y HN 0.241 nan 8.280 nan 0.000 0.490 156 H N 1.761 121.008 119.070 0.295 0.000 2.671 156 H HA 0.121 4.675 4.556 -0.002 0.000 0.372 156 H C 1.144 176.484 175.328 0.020 0.000 1.227 156 H CA -0.135 56.004 56.048 0.151 0.000 1.426 156 H CB 0.870 30.745 29.762 0.188 0.000 1.480 156 H HN 0.705 nan 8.280 nan 0.000 0.611 157 M N 1.306 121.002 119.600 0.160 0.000 2.267 157 M HA -0.100 4.379 4.480 -0.003 0.000 0.263 157 M C 2.202 178.253 176.300 -0.415 0.000 1.063 157 M CA 1.211 56.546 55.300 0.058 0.000 1.090 157 M CB -1.375 31.405 32.600 0.300 0.000 1.392 157 M HN 0.801 nan 8.290 nan 0.000 0.422 158 G N -0.712 107.622 108.800 -0.777 0.000 2.443 158 G HA2 -0.164 3.795 3.960 -0.003 0.000 0.219 158 G HA3 -0.164 3.795 3.960 -0.003 0.000 0.219 158 G C 1.564 175.669 174.900 -1.325 0.000 1.131 158 G CA 1.263 45.289 45.100 -1.789 0.000 0.775 158 G HN 0.400 nan 8.290 nan 0.000 0.547 159 T N 1.023 115.047 114.554 -0.883 0.000 2.821 159 T HA -0.132 4.217 4.350 -0.003 0.000 0.267 159 T C 2.856 177.175 174.700 -0.635 0.000 1.046 159 T CA 2.018 63.700 62.100 -0.697 0.000 1.139 159 T CB -0.485 67.846 68.868 -0.896 0.000 0.871 159 T HN 0.584 nan 8.240 nan 0.000 0.454 160 T N 1.100 115.362 114.554 -0.487 0.000 2.788 160 T HA -0.022 4.326 4.350 -0.003 0.000 0.268 160 T C 2.248 176.731 174.700 -0.361 0.000 1.044 160 T CA 1.202 63.128 62.100 -0.291 0.000 1.139 160 T CB -0.591 68.222 68.868 -0.092 0.000 0.867 160 T HN 0.304 nan 8.240 nan 0.000 0.454 161 A N 1.798 124.244 122.820 -0.623 0.000 1.908 161 A HA -0.109 4.210 4.320 -0.003 0.000 0.218 161 A C 2.475 179.840 177.584 -0.365 0.000 1.181 161 A CA 1.587 53.248 52.037 -0.626 0.000 0.627 161 A CB -0.618 17.634 19.000 -1.247 0.000 0.818 161 A HN 0.487 nan 8.150 nan 0.000 0.445 162 E N 0.472 120.458 120.200 -0.356 0.000 2.077 162 E HA -0.166 4.183 4.350 -0.003 0.000 0.193 162 E C 1.776 178.284 176.600 -0.153 0.000 0.989 162 E CA 1.187 57.465 56.400 -0.204 0.000 0.800 162 E CB -0.430 29.157 29.700 -0.188 0.000 0.746 162 E HN 0.604 nan 8.360 nan 0.000 0.452 163 N N 0.486 119.073 118.700 -0.188 0.000 2.104 163 N HA -0.126 4.613 4.740 -0.003 0.000 0.190 163 N C 2.021 177.511 175.510 -0.032 0.000 1.024 163 N CA 0.826 53.804 53.050 -0.119 0.000 0.853 163 N CB -0.512 37.894 38.487 -0.135 0.000 1.008 163 N HN 0.012 nan 8.380 nan 0.000 0.424 164 V N 1.427 121.323 119.914 -0.031 0.000 2.427 164 V HA -0.130 3.988 4.120 -0.003 0.000 0.248 164 V C 2.367 178.542 176.094 0.135 0.000 1.051 164 V CA 1.556 63.910 62.300 0.089 0.000 1.048 164 V CB -0.879 30.924 31.823 -0.032 0.000 0.666 164 V HN 0.292 nan 8.190 nan 0.000 0.456 165 A N -0.260 122.568 122.820 0.014 0.000 1.877 165 A HA -0.258 4.060 4.320 -0.003 0.000 0.216 165 A C 2.308 179.931 177.584 0.064 0.000 1.186 165 A CA 2.107 54.161 52.037 0.028 0.000 0.620 165 A CB -0.430 18.558 19.000 -0.019 0.000 0.822 165 A HN 0.510 nan 8.150 nan 0.000 0.443 166 K N -0.890 119.527 120.400 0.028 0.000 2.057 166 K HA -0.137 4.182 4.320 -0.003 0.000 0.206 166 K C 2.417 179.029 176.600 0.019 0.000 1.050 166 K CA 1.569 57.864 56.287 0.013 0.000 0.935 166 K CB -0.168 32.321 32.500 -0.018 0.000 0.715 166 K HN 0.587 nan 8.250 nan 0.000 0.439 167 Q N -0.915 118.909 119.800 0.040 0.000 2.079 167 Q HA -0.160 4.179 4.340 -0.003 0.000 0.200 167 Q C 1.222 177.142 176.000 -0.134 0.000 0.974 167 Q CA 1.444 57.218 55.803 -0.048 0.000 0.840 167 Q CB 0.036 28.754 28.738 -0.034 0.000 0.898 167 Q HN 0.403 nan 8.270 nan 0.000 0.430 168 W N 0.629 121.899 121.300 -0.050 0.000 3.256 168 W HA 0.130 4.788 4.660 -0.004 0.000 0.269 168 W C -0.088 176.409 176.519 -0.037 0.000 1.310 168 W CA -0.036 57.283 57.345 -0.044 0.000 1.673 168 W CB 0.237 29.666 29.460 -0.051 0.000 1.115 168 W HN 0.122 nan 8.180 nan 0.000 0.686 169 Q N 0.170 120.039 119.800 0.114 0.000 2.451 169 Q HA -0.216 4.123 4.340 -0.003 0.000 0.305 169 Q C -0.511 175.536 176.000 0.078 0.000 1.345 169 Q CA 0.383 56.224 55.803 0.063 0.000 0.854 169 Q CB -2.219 26.535 28.738 0.026 0.000 1.162 169 Q HN 0.336 nan 8.270 nan 0.000 0.440 170 L N 1.350 122.625 121.223 0.086 0.000 2.260 170 L HA 0.252 4.591 4.340 -0.003 0.000 0.289 170 L C 1.058 177.952 176.870 0.040 0.000 1.057 170 L CA -0.339 54.537 54.840 0.060 0.000 0.811 170 L CB 1.055 43.137 42.059 0.037 0.000 1.184 170 L HN 0.227 nan 8.230 nan 0.000 0.429 171 S N 2.057 117.780 115.700 0.039 0.000 2.584 171 S HA 0.118 4.586 4.470 -0.003 0.000 0.270 171 S C 1.069 175.692 174.600 0.037 0.000 1.346 171 S CA -0.671 57.550 58.200 0.035 0.000 1.018 171 S CB 1.378 64.599 63.200 0.035 0.000 0.899 171 S HN 0.677 nan 8.310 nan 0.000 0.542 172 R N 1.244 121.766 120.500 0.036 0.000 2.113 172 R HA -0.167 4.171 4.340 -0.003 0.000 0.244 172 R C 1.277 177.606 176.300 0.049 0.000 1.142 172 R CA 2.446 58.571 56.100 0.042 0.000 0.953 172 R CB -1.255 29.067 30.300 0.036 0.000 0.860 172 R HN 0.813 nan 8.270 nan 0.000 0.438 173 D N -0.108 120.319 120.400 0.045 0.000 2.117 173 D HA -0.160 4.478 4.640 -0.003 0.000 0.197 173 D C 1.723 178.060 176.300 0.061 0.000 0.987 173 D CA 1.442 55.471 54.000 0.048 0.000 0.829 173 D CB -0.262 40.561 40.800 0.040 0.000 0.961 173 D HN 0.524 nan 8.370 nan 0.000 0.460 174 E N 0.409 120.646 120.200 0.061 0.000 2.047 174 E HA -0.182 4.167 4.350 -0.003 0.000 0.191 174 E C 1.972 178.635 176.600 0.105 0.000 0.987 174 E CA 0.764 57.210 56.400 0.077 0.000 0.799 174 E CB 0.119 29.855 29.700 0.060 0.000 0.752 174 E HN 0.287 nan 8.360 nan 0.000 0.449 175 Q N 0.203 120.051 119.800 0.079 0.000 2.061 175 Q HA -0.195 4.144 4.340 -0.003 0.000 0.204 175 Q C 1.830 177.923 176.000 0.154 0.000 0.984 175 Q CA 1.721 57.580 55.803 0.093 0.000 0.846 175 Q CB -0.024 28.751 28.738 0.062 0.000 0.902 175 Q HN 0.278 nan 8.270 nan 0.000 0.421 176 D N -0.049 120.418 120.400 0.113 0.000 2.178 176 D HA -0.074 4.565 4.640 -0.003 0.000 0.202 176 D C 1.669 178.029 176.300 0.100 0.000 0.974 176 D CA 1.123 55.183 54.000 0.100 0.000 0.841 176 D CB -0.144 40.697 40.800 0.067 0.000 0.953 176 D HN 0.262 nan 8.370 nan 0.000 0.478 177 A N 0.207 123.091 122.820 0.106 0.000 1.873 177 A HA -0.155 4.163 4.320 -0.003 0.000 0.215 177 A C 2.105 179.752 177.584 0.104 0.000 1.186 177 A CA 0.877 52.966 52.037 0.087 0.000 0.616 177 A CB -1.048 18.002 19.000 0.082 0.000 0.823 177 A HN 0.256 nan 8.150 nan 0.000 0.442 178 F N 0.978 120.939 119.950 0.020 0.000 2.126 178 F HA -0.153 4.372 4.527 -0.002 0.000 0.299 178 F C 2.528 178.336 175.800 0.013 0.000 1.096 178 F CA 1.380 59.391 58.000 0.019 0.000 1.255 178 F CB -0.272 38.743 39.000 0.024 0.000 0.997 178 F HN 0.258 nan 8.300 nan 0.000 0.479 179 A N -0.428 122.521 122.820 0.216 0.000 1.902 179 A HA -0.125 4.193 4.320 -0.003 0.000 0.217 179 A C 2.294 179.871 177.584 -0.012 0.000 1.181 179 A CA 1.866 53.971 52.037 0.114 0.000 0.623 179 A CB -1.344 17.732 19.000 0.126 0.000 0.818 179 A HN 0.254 nan 8.150 nan 0.000 0.443 180 V N -0.118 119.790 119.914 -0.009 0.000 2.343 180 V HA -0.252 3.866 4.120 -0.003 0.000 0.247 180 V C 3.050 179.096 176.094 -0.080 0.000 1.051 180 V CA 1.958 64.235 62.300 -0.037 0.000 1.036 180 V CB -1.159 30.655 31.823 -0.015 0.000 0.654 180 V HN 0.617 nan 8.190 nan 0.000 0.451 181 A N -0.874 121.874 122.820 -0.119 0.000 1.933 181 A HA -0.226 4.092 4.320 -0.003 0.000 0.218 181 A C 2.550 180.008 177.584 -0.210 0.000 1.175 181 A CA 2.141 54.077 52.037 -0.168 0.000 0.628 181 A CB -0.713 18.159 19.000 -0.212 0.000 0.814 181 A HN 0.488 nan 8.150 nan 0.000 0.444 182 S N -1.010 114.525 115.700 -0.274 0.000 2.356 182 S HA -0.205 4.263 4.470 -0.003 0.000 0.223 182 S C 2.223 176.751 174.600 -0.120 0.000 1.032 182 S CA 1.587 59.654 58.200 -0.221 0.000 1.005 182 S CB -0.384 62.696 63.200 -0.200 0.000 0.867 182 S HN 0.592 nan 8.310 nan 0.000 0.449 183 Q N 1.222 120.956 119.800 -0.109 0.000 2.030 183 Q HA -0.122 4.216 4.340 -0.003 0.000 0.204 183 Q C 2.017 177.961 176.000 -0.094 0.000 0.986 183 Q CA 1.881 57.619 55.803 -0.108 0.000 0.843 183 Q CB -0.985 27.685 28.738 -0.113 0.000 0.904 183 Q HN 0.725 nan 8.270 nan 0.000 0.420 184 N N 0.362 119.012 118.700 -0.082 0.000 2.166 184 N HA -0.120 4.619 4.740 -0.003 0.000 0.186 184 N C 1.744 177.221 175.510 -0.055 0.000 1.019 184 N CA 0.709 53.722 53.050 -0.062 0.000 0.856 184 N CB -0.001 38.453 38.487 -0.055 0.000 0.993 184 N HN 0.191 nan 8.380 nan 0.000 0.426 185 K N 0.679 121.040 120.400 -0.066 0.000 2.148 185 K HA 0.003 4.322 4.320 -0.003 0.000 0.204 185 K C 2.076 178.663 176.600 -0.021 0.000 1.050 185 K CA 0.962 57.216 56.287 -0.055 0.000 0.942 185 K CB 0.004 32.462 32.500 -0.070 0.000 0.724 185 K HN 0.153 nan 8.250 nan 0.000 0.446 186 A N 1.371 124.198 122.820 0.012 0.000 1.930 186 A HA -0.166 4.152 4.320 -0.003 0.000 0.215 186 A C 2.036 179.683 177.584 0.105 0.000 1.176 186 A CA 1.234 53.347 52.037 0.127 0.000 0.632 186 A CB -0.289 18.769 19.000 0.096 0.000 0.819 186 A HN 0.356 nan 8.150 nan 0.000 0.445 187 E N 0.126 120.326 120.200 -0.001 0.000 2.077 187 E HA -0.117 4.231 4.350 -0.003 0.000 0.193 187 E C 2.104 178.721 176.600 0.028 0.000 0.989 187 E CA 1.027 57.423 56.400 -0.006 0.000 0.800 187 E CB -0.247 29.424 29.700 -0.049 0.000 0.746 187 E HN 0.508 nan 8.360 nan 0.000 0.452 188 A N 1.410 124.223 122.820 -0.011 0.000 1.877 188 A HA -0.118 4.200 4.320 -0.003 0.000 0.216 188 A C 2.458 179.988 177.584 -0.089 0.000 1.186 188 A CA 1.943 53.958 52.037 -0.037 0.000 0.620 188 A CB -0.960 18.012 19.000 -0.047 0.000 0.822 188 A HN 0.428 nan 8.150 nan 0.000 0.443 189 A N -0.850 121.876 122.820 -0.157 0.000 1.908 189 A HA -0.274 4.045 4.320 -0.003 0.000 0.218 189 A C 2.225 179.553 177.584 -0.427 0.000 1.181 189 A CA 2.037 53.847 52.037 -0.379 0.000 0.627 189 A CB -0.684 17.951 19.000 -0.609 0.000 0.818 189 A HN 0.688 nan 8.150 nan 0.000 0.445 190 Q N -0.373 119.326 119.800 -0.169 0.000 2.002 190 Q HA -0.217 4.121 4.340 -0.003 0.000 0.204 190 Q C 2.092 178.106 176.000 0.025 0.000 0.988 190 Q CA 1.972 57.815 55.803 0.065 0.000 0.843 190 Q CB -0.174 28.726 28.738 0.270 0.000 0.908 190 Q HN 0.653 nan 8.270 nan 0.000 0.420 191 K N 0.098 120.517 120.400 0.032 0.000 2.103 191 K HA -0.165 4.153 4.320 -0.003 0.000 0.207 191 K C 1.453 178.039 176.600 -0.022 0.000 1.048 191 K CA 1.429 57.727 56.287 0.018 0.000 0.930 191 K CB -0.008 32.505 32.500 0.022 0.000 0.716 191 K HN 0.290 nan 8.250 nan 0.000 0.444 192 D N -0.983 119.380 120.400 -0.061 0.000 2.363 192 D HA 0.005 4.643 4.640 -0.003 0.000 0.220 192 D C 1.012 177.264 176.300 -0.081 0.000 0.994 192 D CA 0.890 54.846 54.000 -0.073 0.000 0.890 192 D CB 0.548 41.292 40.800 -0.094 0.000 0.906 192 D HN 0.444 nan 8.370 nan 0.000 0.530 193 G N 0.967 109.714 108.800 -0.088 0.000 2.157 193 G HA2 -0.336 3.623 3.960 -0.003 0.000 0.239 193 G HA3 -0.336 3.623 3.960 -0.003 0.000 0.239 193 G C 1.202 176.034 174.900 -0.113 0.000 0.982 193 G CA 0.041 45.101 45.100 -0.066 0.000 0.650 193 G HN 0.306 nan 8.290 nan 0.000 0.527 194 R N -0.918 119.438 120.500 -0.240 0.000 2.237 194 R HA 0.102 4.441 4.340 -0.003 0.000 0.219 194 R C 1.526 177.654 176.300 -0.286 0.000 1.080 194 R CA 1.144 57.065 56.100 -0.299 0.000 0.995 194 R CB -0.238 29.822 30.300 -0.400 0.000 0.875 194 R HN 0.439 nan 8.270 nan 0.000 0.462 195 F N 0.416 120.345 119.950 -0.035 0.000 2.776 195 F HA 0.121 4.647 4.527 -0.003 0.000 0.300 195 F C 2.085 177.825 175.800 -0.101 0.000 1.116 195 F CA 0.023 57.987 58.000 -0.059 0.000 1.375 195 F CB -0.192 38.790 39.000 -0.029 0.000 1.109 195 F HN -0.136 nan 8.300 nan 0.000 0.585 196 K N 0.667 121.093 120.400 0.043 0.000 2.057 196 K HA -0.168 4.150 4.320 -0.003 0.000 0.207 196 K C 1.474 178.010 176.600 -0.107 0.000 1.049 196 K CA 1.812 58.093 56.287 -0.011 0.000 0.931 196 K CB -0.057 32.435 32.500 -0.014 0.000 0.714 196 K HN 0.039 nan 8.250 nan 0.000 0.440 197 D N 0.755 121.044 120.400 -0.186 0.000 2.117 197 D HA -0.193 4.446 4.640 -0.003 0.000 0.197 197 D C 1.866 177.712 176.300 -0.758 0.000 0.987 197 D CA 1.585 55.374 54.000 -0.351 0.000 0.829 197 D CB -0.094 40.522 40.800 -0.306 0.000 0.961 197 D HN 0.583 nan 8.370 nan 0.000 0.460 198 E N 0.461 120.127 120.200 -0.890 0.000 2.158 198 E HA -0.068 4.280 4.350 -0.003 0.000 0.191 198 E C 0.874 177.292 176.600 -0.303 0.000 0.982 198 E CA 0.229 56.084 56.400 -0.907 0.000 0.823 198 E CB 0.009 29.425 29.700 -0.474 0.000 0.766 198 E HN 0.211 nan 8.360 nan 0.000 0.468 199 I N 2.646 123.118 120.570 -0.163 0.000 2.496 199 I HA 0.045 4.213 4.170 -0.003 0.000 0.285 199 I C -0.190 175.906 176.117 -0.035 0.000 1.080 199 I CA -0.482 60.788 61.300 -0.051 0.000 1.404 199 I CB 1.629 39.632 38.000 0.005 0.000 1.403 199 I HN -0.012 nan 8.210 nan 0.000 0.539 200 V N 9.504 129.421 119.914 0.005 0.000 2.427 200 V HA 0.419 4.538 4.120 -0.003 0.000 0.286 200 V C -2.161 173.977 176.094 0.074 0.000 1.034 200 V CA -2.044 60.274 62.300 0.030 0.000 0.893 200 V CB 1.668 33.512 31.823 0.036 0.000 0.982 200 V HN 0.526 nan 8.190 nan 0.000 0.452 201 P HA 0.171 nan 4.420 nan 0.000 0.268 201 P C -1.345 176.043 177.300 0.146 0.000 1.205 201 P CA 0.254 63.419 63.100 0.108 0.000 0.771 201 P CB 0.214 31.949 31.700 0.057 0.000 0.858 202 F N 3.412 123.400 119.950 0.062 0.000 2.482 202 F HA 0.515 5.041 4.527 -0.002 0.000 0.331 202 F C -0.535 175.307 175.800 0.069 0.000 1.115 202 F CA -0.945 57.072 58.000 0.028 0.000 0.955 202 F CB 0.878 39.851 39.000 -0.046 0.000 1.136 202 F HN 0.117 nan 8.300 nan 0.000 0.452 203 I N 7.080 127.262 120.570 -0.647 0.000 2.304 203 I HA 0.251 4.419 4.170 -0.003 0.000 0.291 203 I C -0.805 175.051 176.117 -0.434 0.000 1.018 203 I CA -0.921 60.149 61.300 -0.383 0.000 1.260 203 I CB 1.262 39.079 38.000 -0.305 0.000 1.390 203 I HN 0.229 nan 8.210 nan 0.000 0.475 204 V N 7.624 127.539 119.914 0.000 0.000 2.368 204 V HA 0.173 4.292 4.120 -0.003 0.000 0.266 204 V C 0.470 176.590 176.094 0.043 0.000 1.045 204 V CA -0.682 61.710 62.300 0.154 0.000 0.899 204 V CB 0.557 32.561 31.823 0.302 0.000 1.006 204 V HN 0.631 nan 8.190 nan 0.000 0.470 205 K N 3.686 124.090 120.400 0.007 0.000 2.249 205 K HA 0.648 4.966 4.320 -0.003 0.000 0.280 205 K C 0.358 176.969 176.600 0.019 0.000 1.033 205 K CA -0.102 56.179 56.287 -0.010 0.000 0.946 205 K CB 1.658 34.139 32.500 -0.030 0.000 1.005 205 K HN 0.857 nan 8.250 nan 0.000 0.469 206 G N 1.050 109.857 108.800 0.012 0.000 2.704 206 G HA2 0.138 4.097 3.960 -0.003 0.000 0.293 206 G HA3 0.138 4.097 3.960 -0.003 0.000 0.293 206 G C 0.538 175.443 174.900 0.007 0.000 1.421 206 G CA -0.828 44.282 45.100 0.015 0.000 0.870 206 G HN 0.644 nan 8.290 nan 0.000 0.492 207 R N 0.293 120.797 120.500 0.008 0.000 2.103 207 R HA -0.087 4.252 4.340 -0.003 0.000 0.242 207 R C 0.680 176.982 176.300 0.003 0.000 1.142 207 R CA 1.135 57.238 56.100 0.004 0.000 0.960 207 R CB -0.174 30.129 30.300 0.005 0.000 0.858 207 R HN 0.363 nan 8.270 nan 0.000 0.439 208 K N 1.024 121.426 120.400 0.004 0.000 2.500 208 K HA 0.216 4.535 4.320 -0.003 0.000 0.206 208 K C -0.068 176.533 176.600 0.002 0.000 1.034 208 K CA 0.552 56.841 56.287 0.002 0.000 1.179 208 K CB 1.104 33.605 32.500 0.002 0.000 0.884 208 K HN 0.518 nan 8.250 nan 0.000 0.493 209 G N 1.696 110.497 108.800 0.001 0.000 2.764 209 G HA2 -0.116 3.842 3.960 -0.003 0.000 0.678 209 G HA3 -0.116 3.842 3.960 -0.003 0.000 0.678 209 G C -1.467 173.434 174.900 0.002 0.000 1.341 209 G CA -1.101 43.999 45.100 -0.000 0.000 0.836 209 G HN 0.029 nan 8.290 nan 0.000 0.632 210 D N 0.248 120.646 120.400 -0.004 0.000 2.372 210 D HA 0.511 5.150 4.640 -0.003 0.000 0.243 210 D C 0.735 177.038 176.300 0.005 0.000 1.121 210 D CA 0.473 54.470 54.000 -0.006 0.000 0.898 210 D CB 1.251 42.036 40.800 -0.026 0.000 1.202 210 D HN 0.460 nan 8.370 nan 0.000 0.428 211 I N 1.239 121.822 120.570 0.021 0.000 2.418 211 I HA 0.109 4.277 4.170 -0.003 0.000 0.287 211 I C -0.004 176.145 176.117 0.054 0.000 1.008 211 I CA -0.532 60.789 61.300 0.036 0.000 1.104 211 I CB 1.831 39.859 38.000 0.048 0.000 1.264 211 I HN 0.020 nan 8.210 nan 0.000 0.438 212 T N 5.899 120.477 114.554 0.041 0.000 2.749 212 T HA 0.321 4.669 4.350 -0.003 0.000 0.295 212 T C -0.045 174.711 174.700 0.093 0.000 0.936 212 T CA -0.300 61.835 62.100 0.057 0.000 1.060 212 T CB 0.930 69.815 68.868 0.028 0.000 0.904 212 T HN 0.183 nan 8.240 nan 0.000 0.500 213 V N 4.960 124.979 119.914 0.175 0.000 2.328 213 V HA 0.357 4.475 4.120 -0.003 0.000 0.278 213 V C 0.226 176.432 176.094 0.187 0.000 1.021 213 V CA -0.726 61.679 62.300 0.174 0.000 0.838 213 V CB 1.270 33.235 31.823 0.237 0.000 0.999 213 V HN 1.005 nan 8.190 nan 0.000 0.447 214 D N 2.740 123.205 120.400 0.109 0.000 2.594 214 D HA 0.373 5.011 4.640 -0.003 0.000 0.256 214 D C 0.026 176.370 176.300 0.074 0.000 1.393 214 D CA 0.072 54.130 54.000 0.097 0.000 0.797 214 D CB 0.954 41.797 40.800 0.073 0.000 1.110 214 D HN 0.535 nan 8.370 nan 0.000 0.495 215 A N 0.176 123.030 122.820 0.057 0.000 2.371 215 A HA 0.480 4.798 4.320 -0.003 0.000 0.311 215 A C -0.699 176.894 177.584 0.014 0.000 1.068 215 A CA -0.763 51.306 52.037 0.052 0.000 0.744 215 A CB 1.126 20.165 19.000 0.065 0.000 1.239 215 A HN 0.001 nan 8.150 nan 0.000 0.435 216 D N 2.396 122.794 120.400 -0.004 0.000 2.368 216 D HA 0.027 4.666 4.640 -0.003 0.000 0.268 216 D C 1.098 177.397 176.300 -0.002 0.000 1.298 216 D CA 0.599 54.573 54.000 -0.045 0.000 0.938 216 D CB 0.802 41.518 40.800 -0.141 0.000 1.101 216 D HN 0.780 nan 8.370 nan 0.000 0.509 217 E N 1.761 121.955 120.200 -0.011 0.000 2.478 217 E HA -0.173 4.175 4.350 -0.003 0.000 0.194 217 E C 1.203 177.848 176.600 0.075 0.000 1.045 217 E CA 0.153 56.563 56.400 0.017 0.000 0.868 217 E CB -0.056 29.620 29.700 -0.039 0.000 0.885 217 E HN 0.443 nan 8.360 nan 0.000 0.505 218 Y N 1.839 122.102 120.300 -0.062 0.000 2.475 218 Y HA 0.212 4.760 4.550 -0.002 0.000 0.289 218 Y C 0.590 176.449 175.900 -0.068 0.000 1.121 218 Y CA -0.612 57.458 58.100 -0.050 0.000 1.257 218 Y CB 0.233 38.667 38.460 -0.044 0.000 1.026 218 Y HN -0.097 nan 8.280 nan 0.000 0.555 219 I N 3.256 123.759 120.570 -0.112 0.000 2.845 219 I HA -0.133 4.035 4.170 -0.003 0.000 0.290 219 I C 0.307 176.205 176.117 -0.364 0.000 1.202 219 I CA 0.753 61.904 61.300 -0.248 0.000 1.406 219 I CB 0.113 37.986 38.000 -0.212 0.000 1.383 219 I HN 0.040 nan 8.210 nan 0.000 0.549 220 R N 5.689 125.974 120.500 -0.358 0.000 2.347 220 R HA 0.256 4.594 4.340 -0.003 0.000 0.304 220 R C -0.594 175.518 176.300 -0.314 0.000 1.072 220 R CA -0.584 55.349 56.100 -0.277 0.000 0.980 220 R CB 0.382 30.555 30.300 -0.213 0.000 0.986 220 R HN 0.505 nan 8.270 nan 0.000 0.448 221 H N 0.382 119.422 119.070 -0.051 0.000 2.580 221 H HA 0.211 4.766 4.556 -0.003 0.000 0.322 221 H C 1.050 176.359 175.328 -0.032 0.000 1.082 221 H CA 0.775 56.804 56.048 -0.033 0.000 1.383 221 H CB 1.571 31.320 29.762 -0.023 0.000 1.450 221 H HN 0.924 nan 8.280 nan 0.000 0.505 222 G N 2.053 110.892 108.800 0.064 0.000 2.272 222 G HA2 -0.208 3.751 3.960 -0.003 0.000 0.280 222 G HA3 -0.208 3.751 3.960 -0.003 0.000 0.280 222 G C 0.272 175.171 174.900 -0.002 0.000 1.067 222 G CA 0.003 45.120 45.100 0.028 0.000 0.902 222 G HN 0.890 nan 8.290 nan 0.000 0.500 223 A N 0.410 123.214 122.820 -0.027 0.000 2.450 223 A HA 0.707 5.026 4.320 -0.003 0.000 0.255 223 A C 0.998 178.568 177.584 -0.024 0.000 1.096 223 A CA 1.035 53.049 52.037 -0.037 0.000 0.778 223 A CB 0.297 19.258 19.000 -0.065 0.000 1.031 223 A HN 1.873 nan 8.150 nan 0.000 0.494 224 T N 0.740 115.284 114.554 -0.016 0.000 2.929 224 T HA 0.420 4.769 4.350 -0.003 0.000 0.284 224 T C 0.957 175.654 174.700 -0.005 0.000 1.014 224 T CA -0.622 61.473 62.100 -0.009 0.000 1.051 224 T CB 0.980 69.846 68.868 -0.004 0.000 1.028 224 T HN 0.494 nan 8.240 nan 0.000 0.485 225 L N 1.351 122.574 121.223 0.000 0.000 2.042 225 L HA 0.002 4.340 4.340 -0.003 0.000 0.210 225 L C 2.146 179.022 176.870 0.009 0.000 1.076 225 L CA 2.181 57.026 54.840 0.008 0.000 0.749 225 L CB -1.115 40.951 42.059 0.010 0.000 0.893 225 L HN 0.996 nan 8.230 nan 0.000 0.432 226 D N -1.553 118.851 120.400 0.006 0.000 2.149 226 D HA -0.211 4.427 4.640 -0.003 0.000 0.198 226 D C 2.347 178.650 176.300 0.006 0.000 0.990 226 D CA 1.304 55.308 54.000 0.007 0.000 0.839 226 D CB 0.019 40.822 40.800 0.005 0.000 0.948 226 D HN 0.549 nan 8.370 nan 0.000 0.460 227 S N -0.700 115.001 115.700 0.002 0.000 2.382 227 S HA -0.183 4.285 4.470 -0.003 0.000 0.228 227 S C 1.975 176.577 174.600 0.004 0.000 1.027 227 S CA 0.907 59.107 58.200 0.000 0.000 0.991 227 S CB -0.329 62.867 63.200 -0.007 0.000 0.823 227 S HN 0.159 nan 8.310 nan 0.000 0.469 228 M N 2.012 121.617 119.600 0.009 0.000 2.099 228 M HA 0.185 4.664 4.480 -0.003 0.000 0.262 228 M C 2.721 179.035 176.300 0.023 0.000 1.067 228 M CA 1.641 56.953 55.300 0.020 0.000 1.124 228 M CB -2.020 30.597 32.600 0.028 0.000 1.353 228 M HN 0.550 nan 8.290 nan 0.000 0.410 229 A N -0.035 122.798 122.820 0.021 0.000 2.067 229 A HA -0.112 4.206 4.320 -0.003 0.000 0.219 229 A C 2.272 179.866 177.584 0.016 0.000 1.158 229 A CA 1.226 53.276 52.037 0.021 0.000 0.661 229 A CB -0.505 18.506 19.000 0.019 0.000 0.801 229 A HN 0.444 nan 8.150 nan 0.000 0.452 230 K N -0.540 119.867 120.400 0.012 0.000 2.217 230 K HA 0.095 4.413 4.320 -0.003 0.000 0.202 230 K C 0.190 176.795 176.600 0.008 0.000 1.051 230 K CA 0.071 56.363 56.287 0.009 0.000 0.952 230 K CB -0.275 32.229 32.500 0.006 0.000 0.736 230 K HN 0.459 nan 8.250 nan 0.000 0.453 231 L N 1.513 122.742 121.223 0.010 0.000 2.482 231 L HA 0.025 4.363 4.340 -0.003 0.000 0.273 231 L C 0.588 177.461 176.870 0.005 0.000 1.228 231 L CA 0.068 54.912 54.840 0.007 0.000 0.827 231 L CB 0.187 42.253 42.059 0.012 0.000 1.099 231 L HN 0.041 nan 8.230 nan 0.000 0.494 232 R N 1.375 121.872 120.500 -0.006 0.000 2.486 232 R HA 0.355 4.694 4.340 -0.003 0.000 0.286 232 R C -2.301 173.988 176.300 -0.018 0.000 0.999 232 R CA -1.811 54.283 56.100 -0.010 0.000 0.993 232 R CB 0.661 30.951 30.300 -0.018 0.000 1.084 232 R HN 0.330 nan 8.270 nan 0.000 0.487 233 P HA -0.051 nan 4.420 nan 0.000 0.264 233 P C -0.447 176.808 177.300 -0.076 0.000 1.183 233 P CA 0.388 63.486 63.100 -0.003 0.000 0.763 233 P CB 0.806 32.519 31.700 0.021 0.000 0.807 234 A N 1.827 124.541 122.820 -0.177 0.000 2.238 234 A HA 0.179 4.497 4.320 -0.003 0.000 0.210 234 A C 0.741 177.877 177.584 -0.746 0.000 1.179 234 A CA 0.693 52.427 52.037 -0.505 0.000 0.827 234 A CB -0.632 17.922 19.000 -0.743 0.000 0.856 234 A HN 0.511 nan 8.150 nan 0.000 0.488 235 F N -1.400 118.560 119.950 0.016 0.000 2.883 235 F HA 0.290 4.816 4.527 -0.002 0.000 0.351 235 F C -0.028 175.766 175.800 -0.011 0.000 0.970 235 F CA -0.511 57.496 58.000 0.012 0.000 1.130 235 F CB 0.832 39.820 39.000 -0.020 0.000 1.015 235 F HN 0.101 nan 8.300 nan 0.000 0.585 236 D N -0.121 120.360 120.400 0.135 0.000 2.964 236 D HA 0.253 4.892 4.640 -0.003 0.000 0.234 236 D C 0.456 176.779 176.300 0.039 0.000 1.223 236 D CA -0.264 53.775 54.000 0.067 0.000 0.889 236 D CB 1.796 42.620 40.800 0.041 0.000 1.609 236 D HN -0.312 nan 8.370 nan 0.000 0.523 237 K N 1.421 121.836 120.400 0.025 0.000 2.288 237 K HA -0.001 4.318 4.320 -0.003 0.000 0.201 237 K C 0.698 177.306 176.600 0.014 0.000 1.048 237 K CA 0.807 57.102 56.287 0.015 0.000 0.956 237 K CB 0.165 32.673 32.500 0.013 0.000 0.746 237 K HN 0.599 nan 8.250 nan 0.000 0.461 238 E N 0.308 120.516 120.200 0.014 0.000 2.939 238 E HA 0.237 4.586 4.350 -0.003 0.000 0.215 238 E C 0.430 177.039 176.600 0.014 0.000 1.025 238 E CA -0.346 56.062 56.400 0.012 0.000 1.259 238 E CB 0.082 29.787 29.700 0.009 0.000 1.228 238 E HN 0.012 nan 8.360 nan 0.000 0.443 239 G N 0.615 109.429 108.800 0.023 0.000 2.543 239 G HA2 0.305 4.263 3.960 -0.003 0.000 0.290 239 G HA3 0.305 4.263 3.960 -0.003 0.000 0.290 239 G C 0.728 175.649 174.900 0.035 0.000 1.310 239 G CA 0.234 45.352 45.100 0.029 0.000 1.025 239 G HN 0.161 nan 8.290 nan 0.000 0.502 240 T N -3.837 110.742 114.554 0.042 0.000 2.975 240 T HA 0.230 4.579 4.350 -0.003 0.000 0.261 240 T C 0.448 175.194 174.700 0.076 0.000 0.984 240 T CA -0.065 62.063 62.100 0.048 0.000 0.911 240 T CB 0.165 69.053 68.868 0.035 0.000 1.127 240 T HN 0.245 nan 8.240 nan 0.000 0.514 241 V N 3.871 123.852 119.914 0.111 0.000 2.498 241 V HA 0.608 4.726 4.120 -0.003 0.000 0.279 241 V C 0.709 176.936 176.094 0.221 0.000 1.048 241 V CA -0.135 62.278 62.300 0.188 0.000 0.967 241 V CB 0.883 32.825 31.823 0.198 0.000 0.988 241 V HN 0.762 nan 8.190 nan 0.000 0.473 242 T N 1.373 116.048 114.554 0.202 0.000 2.864 242 T HA 0.673 5.022 4.350 -0.003 0.000 0.289 242 T C 1.025 175.814 174.700 0.147 0.000 1.082 242 T CA -0.061 62.106 62.100 0.112 0.000 1.009 242 T CB 1.904 70.815 68.868 0.072 0.000 1.234 242 T HN 0.631 nan 8.240 nan 0.000 0.526 243 A N 0.277 123.134 122.820 0.062 0.000 1.978 243 A HA 0.179 4.497 4.320 -0.003 0.000 0.220 243 A C 2.277 179.921 177.584 0.100 0.000 1.170 243 A CA 2.071 54.156 52.037 0.080 0.000 0.636 243 A CB -1.625 17.394 19.000 0.032 0.000 0.810 243 A HN 1.155 nan 8.150 nan 0.000 0.448 244 G N 0.634 109.481 108.800 0.078 0.000 2.403 244 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.216 244 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.216 244 G C 1.047 176.000 174.900 0.089 0.000 1.154 244 G CA 1.078 46.216 45.100 0.062 0.000 0.784 244 G HN 0.783 nan 8.290 nan 0.000 0.538 245 N N 0.162 118.939 118.700 0.128 0.000 2.251 245 N HA 0.487 5.225 4.740 -0.003 0.000 0.217 245 N C 0.238 175.868 175.510 0.200 0.000 1.124 245 N CA 0.237 53.382 53.050 0.158 0.000 0.843 245 N CB 0.488 39.067 38.487 0.153 0.000 1.024 245 N HN 0.317 nan 8.380 nan 0.000 0.501 246 A N -0.815 122.121 122.820 0.193 0.000 2.322 246 A HA 0.722 5.041 4.320 -0.003 0.000 0.327 246 A C 0.132 177.721 177.584 0.008 0.000 1.134 246 A CA -0.691 51.408 52.037 0.104 0.000 0.831 246 A CB 1.129 20.295 19.000 0.276 0.000 1.288 246 A HN 0.201 nan 8.150 nan 0.000 0.472 247 S N -1.027 114.575 115.700 -0.163 0.000 2.641 247 S HA 0.600 5.069 4.470 -0.003 0.000 0.261 247 S C 0.692 175.283 174.600 -0.014 0.000 1.257 247 S CA 0.228 58.399 58.200 -0.048 0.000 0.983 247 S CB 0.578 63.684 63.200 -0.155 0.000 0.990 247 S HN 1.348 nan 8.310 nan 0.000 0.572 248 G N -0.297 108.460 108.800 -0.071 0.000 2.795 248 G HA2 0.609 4.567 3.960 -0.003 0.000 0.267 248 G HA3 0.609 4.567 3.960 -0.003 0.000 0.267 248 G C -1.412 173.303 174.900 -0.308 0.000 1.362 248 G CA -0.876 44.058 45.100 -0.277 0.000 1.048 248 G HN 0.694 nan 8.290 nan 0.000 0.547 249 L N 0.732 121.707 121.223 -0.414 0.000 2.272 249 L HA 0.474 4.813 4.340 -0.003 0.000 0.289 249 L C -0.533 176.163 176.870 -0.290 0.000 1.032 249 L CA -0.553 54.019 54.840 -0.448 0.000 0.810 249 L CB 1.281 42.774 42.059 -0.943 0.000 1.205 249 L HN 0.477 nan 8.230 nan 0.000 0.422 250 N N 1.115 119.710 118.700 -0.176 0.000 2.610 250 N HA 0.501 5.240 4.740 -0.003 0.000 0.264 250 N C -1.843 173.658 175.510 -0.016 0.000 1.348 250 N CA -0.939 52.051 53.050 -0.100 0.000 0.819 250 N CB 2.005 40.384 38.487 -0.180 0.000 1.521 250 N HN 0.399 nan 8.380 nan 0.000 0.497 251 D N -0.261 120.162 120.400 0.039 0.000 2.498 251 D HA 0.730 5.369 4.640 -0.003 0.000 0.247 251 D C -0.297 176.062 176.300 0.099 0.000 1.070 251 D CA -0.281 53.768 54.000 0.080 0.000 0.842 251 D CB 1.894 42.807 40.800 0.189 0.000 1.361 251 D HN 0.649 nan 8.370 nan 0.000 0.484 252 G N -0.644 108.145 108.800 -0.019 0.000 2.387 252 G HA2 0.628 4.587 3.960 -0.003 0.000 0.294 252 G HA3 0.628 4.587 3.960 -0.003 0.000 0.294 252 G C -1.896 172.926 174.900 -0.129 0.000 1.509 252 G CA -0.369 44.696 45.100 -0.059 0.000 0.806 252 G HN 0.593 nan 8.290 nan 0.000 0.546 253 A N -0.985 121.749 122.820 -0.144 0.000 2.527 253 A HA 1.163 5.481 4.320 -0.003 0.000 0.293 253 A C -0.267 177.275 177.584 -0.069 0.000 1.117 253 A CA 0.039 52.007 52.037 -0.116 0.000 0.723 253 A CB 1.740 20.650 19.000 -0.150 0.000 1.313 253 A HN 2.654 nan 8.150 nan 0.000 0.411 254 A N -0.765 122.026 122.820 -0.049 0.000 2.594 254 A HA 0.941 5.260 4.320 -0.003 0.000 0.296 254 A C -0.600 176.972 177.584 -0.019 0.000 1.056 254 A CA 0.246 52.272 52.037 -0.018 0.000 0.693 254 A CB 0.649 19.646 19.000 -0.005 0.000 1.278 254 A HN 2.711 nan 8.150 nan 0.000 0.408 255 A N -0.049 122.771 122.820 0.001 0.000 2.581 255 A HA 1.086 5.405 4.320 -0.003 0.000 0.290 255 A C -0.553 177.038 177.584 0.012 0.000 1.119 255 A CA -0.043 51.988 52.037 -0.010 0.000 0.670 255 A CB 0.839 19.824 19.000 -0.026 0.000 1.280 255 A HN 2.703 nan 8.150 nan 0.000 0.425 256 A N -0.455 122.360 122.820 -0.010 0.000 2.498 256 A HA 0.749 5.067 4.320 -0.003 0.000 0.298 256 A C -1.512 176.061 177.584 -0.018 0.000 1.075 256 A CA -0.403 51.632 52.037 -0.005 0.000 0.714 256 A CB 1.355 20.345 19.000 -0.017 0.000 1.299 256 A HN 1.900 nan 8.150 nan 0.000 0.407 257 L N 2.030 123.247 121.223 -0.009 0.000 2.296 257 L HA 0.749 5.087 4.340 -0.003 0.000 0.286 257 L C -1.243 175.617 176.870 -0.018 0.000 1.023 257 L CA -0.304 54.528 54.840 -0.013 0.000 0.812 257 L CB 0.899 42.957 42.059 -0.002 0.000 1.223 257 L HN 0.638 nan 8.230 nan 0.000 0.421 258 L N 6.413 127.622 121.223 -0.022 0.000 2.342 258 L HA 0.753 5.091 4.340 -0.003 0.000 0.271 258 L C -0.234 176.629 176.870 -0.013 0.000 1.008 258 L CA -0.682 54.145 54.840 -0.021 0.000 0.818 258 L CB 1.852 43.892 42.059 -0.031 0.000 1.296 258 L HN 0.788 nan 8.230 nan 0.000 0.427 259 M N -0.017 119.578 119.600 -0.008 0.000 2.833 259 M HA 0.470 4.949 4.480 -0.003 0.000 0.270 259 M C -0.640 175.661 176.300 0.001 0.000 1.209 259 M CA -0.763 54.535 55.300 -0.002 0.000 0.826 259 M CB 2.032 34.632 32.600 -0.000 0.000 1.657 259 M HN 0.475 nan 8.290 nan 0.000 0.492 260 S N -0.354 115.349 115.700 0.004 0.000 2.584 260 S HA 0.122 4.591 4.470 -0.003 0.000 0.270 260 S C 0.709 175.313 174.600 0.007 0.000 1.346 260 S CA 0.498 58.703 58.200 0.007 0.000 1.018 260 S CB 1.183 64.389 63.200 0.009 0.000 0.899 260 S HN 0.981 nan 8.310 nan 0.000 0.542 261 E N 1.611 121.816 120.200 0.010 0.000 2.118 261 E HA -0.173 4.175 4.350 -0.003 0.000 0.195 261 E C 2.002 178.607 176.600 0.010 0.000 0.992 261 E CA 1.304 57.710 56.400 0.010 0.000 0.804 261 E CB -0.586 29.122 29.700 0.014 0.000 0.741 261 E HN 0.851 nan 8.360 nan 0.000 0.458 262 A N 0.644 123.470 122.820 0.010 0.000 1.968 262 A HA -0.160 4.158 4.320 -0.003 0.000 0.217 262 A C 2.006 179.595 177.584 0.008 0.000 1.169 262 A CA 1.407 53.449 52.037 0.009 0.000 0.638 262 A CB -0.410 18.596 19.000 0.010 0.000 0.812 262 A HN 0.405 nan 8.150 nan 0.000 0.446 263 E N 0.068 120.273 120.200 0.008 0.000 2.072 263 E HA -0.039 4.309 4.350 -0.003 0.000 0.190 263 E C 2.048 178.652 176.600 0.006 0.000 0.982 263 E CA 1.029 57.434 56.400 0.007 0.000 0.803 263 E CB -0.282 29.422 29.700 0.006 0.000 0.755 263 E HN 0.487 nan 8.360 nan 0.000 0.453 264 A N 0.406 123.229 122.820 0.005 0.000 1.940 264 A HA -0.217 4.102 4.320 -0.003 0.000 0.219 264 A C 2.347 179.934 177.584 0.005 0.000 1.176 264 A CA 1.946 53.986 52.037 0.004 0.000 0.631 264 A CB -0.936 18.066 19.000 0.003 0.000 0.814 264 A HN 0.353 nan 8.150 nan 0.000 0.446 265 S N -0.839 114.864 115.700 0.006 0.000 2.355 265 S HA -0.171 4.297 4.470 -0.003 0.000 0.222 265 S C 2.174 176.778 174.600 0.007 0.000 1.031 265 S CA 1.268 59.473 58.200 0.007 0.000 0.993 265 S CB -0.372 62.833 63.200 0.008 0.000 0.859 265 S HN 0.595 nan 8.310 nan 0.000 0.453 266 R N 0.371 120.875 120.500 0.007 0.000 2.113 266 R HA -0.069 4.269 4.340 -0.003 0.000 0.244 266 R C 2.478 178.782 176.300 0.006 0.000 1.142 266 R CA 2.013 58.116 56.100 0.006 0.000 0.953 266 R CB -0.270 30.034 30.300 0.006 0.000 0.860 266 R HN 0.416 nan 8.270 nan 0.000 0.438 267 R N -1.003 119.500 120.500 0.006 0.000 2.299 267 R HA 0.056 4.394 4.340 -0.003 0.000 0.197 267 R C 1.120 177.424 176.300 0.007 0.000 0.971 267 R CA 0.565 56.669 56.100 0.006 0.000 1.030 267 R CB 0.378 30.682 30.300 0.006 0.000 0.932 267 R HN 0.466 nan 8.270 nan 0.000 0.477 268 G N 1.426 110.230 108.800 0.006 0.000 2.143 268 G HA2 -0.283 3.676 3.960 -0.003 0.000 0.248 268 G HA3 -0.283 3.676 3.960 -0.003 0.000 0.248 268 G C 0.156 175.060 174.900 0.007 0.000 0.991 268 G CA -0.137 44.967 45.100 0.007 0.000 0.689 268 G HN 0.245 nan 8.290 nan 0.000 0.522 269 I N 0.458 121.031 120.570 0.006 0.000 2.496 269 I HA 0.249 4.418 4.170 -0.003 0.000 0.285 269 I C 0.771 176.889 176.117 0.003 0.000 1.080 269 I CA -0.472 60.831 61.300 0.005 0.000 1.404 269 I CB 1.309 39.312 38.000 0.004 0.000 1.403 269 I HN 0.094 nan 8.210 nan 0.000 0.539 270 Q N 9.204 129.005 119.800 0.002 0.000 2.389 270 Q HA 0.346 4.684 4.340 -0.003 0.000 0.244 270 Q C -2.443 173.549 176.000 -0.013 0.000 1.056 270 Q CA -1.838 53.963 55.803 -0.003 0.000 0.908 270 Q CB 0.543 29.281 28.738 -0.000 0.000 1.273 270 Q HN 0.246 nan 8.270 nan 0.000 0.471 271 P HA 0.010 nan 4.420 nan 0.000 0.272 271 P C 0.082 177.349 177.300 -0.054 0.000 1.230 271 P CA -0.542 62.540 63.100 -0.030 0.000 0.788 271 P CB 0.730 32.419 31.700 -0.019 0.000 0.949 272 L N 0.120 121.290 121.223 -0.089 0.000 2.291 272 L HA 0.246 4.585 4.340 -0.003 0.000 0.214 272 L C 1.204 178.019 176.870 -0.092 0.000 1.120 272 L CA 1.375 56.128 54.840 -0.145 0.000 0.799 272 L CB -1.465 40.448 42.059 -0.243 0.000 0.925 272 L HN 0.711 nan 8.230 nan 0.000 0.446 273 G N -1.385 107.385 108.800 -0.049 0.000 2.325 273 G HA2 0.274 4.232 3.960 -0.003 0.000 0.297 273 G HA3 0.274 4.232 3.960 -0.003 0.000 0.297 273 G C -1.319 173.586 174.900 0.008 0.000 1.448 273 G CA -0.950 44.143 45.100 -0.010 0.000 0.838 273 G HN -0.030 nan 8.290 nan 0.000 0.579 274 R N 0.206 120.727 120.500 0.035 0.000 2.312 274 R HA 0.614 4.952 4.340 -0.003 0.000 0.311 274 R C -0.191 176.137 176.300 0.046 0.000 1.004 274 R CA -0.792 55.331 56.100 0.039 0.000 0.902 274 R CB 0.708 31.040 30.300 0.052 0.000 1.073 274 R HN 0.395 nan 8.270 nan 0.000 0.457 275 I N 6.486 127.073 120.570 0.029 0.000 2.406 275 I HA -0.037 4.132 4.170 -0.003 0.000 0.293 275 I C 1.482 177.608 176.117 0.015 0.000 1.101 275 I CA -0.141 61.177 61.300 0.029 0.000 1.334 275 I CB 1.410 39.425 38.000 0.026 0.000 1.421 275 I HN 0.639 nan 8.210 nan 0.000 0.513 276 V N 3.732 123.627 119.914 -0.032 0.000 2.725 276 V HA 0.132 4.251 4.120 -0.003 0.000 0.247 276 V C 0.749 176.757 176.094 -0.143 0.000 1.058 276 V CA 1.334 63.565 62.300 -0.115 0.000 1.080 276 V CB 0.171 31.862 31.823 -0.221 0.000 0.713 276 V HN 0.782 nan 8.190 nan 0.000 0.465 277 S N -0.628 115.005 115.700 -0.110 0.000 2.595 277 S HA 0.608 5.076 4.470 -0.003 0.000 0.270 277 S C -1.296 173.372 174.600 0.113 0.000 1.145 277 S CA -0.294 57.876 58.200 -0.051 0.000 0.825 277 S CB 1.361 64.433 63.200 -0.213 0.000 1.107 277 S HN 1.294 nan 8.310 nan 0.000 0.461 278 W N 0.443 121.701 121.300 -0.070 0.000 3.047 278 W HA 0.870 5.526 4.660 -0.007 0.000 0.341 278 W C -1.620 174.887 176.519 -0.020 0.000 1.225 278 W CA -0.916 56.409 57.345 -0.033 0.000 1.150 278 W CB 1.036 30.486 29.460 -0.016 0.000 1.470 278 W HN 1.499 nan 8.180 nan 0.000 0.578 279 A N 1.149 123.816 122.820 -0.255 0.000 2.594 279 A HA 0.624 4.942 4.320 -0.003 0.000 0.296 279 A C -1.627 175.898 177.584 -0.098 0.000 1.061 279 A CA -0.400 51.324 52.037 -0.521 0.000 0.689 279 A CB 1.608 20.424 19.000 -0.306 0.000 1.280 279 A HN 0.758 nan 8.150 nan 0.000 0.406 280 T N 0.614 115.092 114.554 -0.127 0.000 2.886 280 T HA 0.672 5.020 4.350 -0.003 0.000 0.292 280 T C -1.364 173.343 174.700 0.013 0.000 1.012 280 T CA -0.272 61.877 62.100 0.082 0.000 0.982 280 T CB 1.010 70.034 68.868 0.259 0.000 1.018 280 T HN 1.219 nan 8.240 nan 0.000 0.451 281 V N 2.864 122.797 119.914 0.031 0.000 3.007 281 V HA 0.864 4.982 4.120 -0.003 0.000 0.311 281 V C 0.742 176.858 176.094 0.037 0.000 1.120 281 V CA -0.892 61.417 62.300 0.015 0.000 0.980 281 V CB 2.257 34.078 31.823 -0.003 0.000 1.033 281 V HN 1.059 nan 8.190 nan 0.000 0.429 282 G N 0.559 109.376 108.800 0.029 0.000 2.434 282 G HA2 0.774 4.732 3.960 -0.003 0.000 0.330 282 G HA3 0.774 4.732 3.960 -0.003 0.000 0.330 282 G C -0.701 174.217 174.900 0.029 0.000 1.155 282 G CA -0.235 44.886 45.100 0.035 0.000 0.917 282 G HN 1.302 nan 8.290 nan 0.000 0.493 283 V N -1.985 117.952 119.914 0.037 0.000 3.181 283 V HA 0.586 4.705 4.120 -0.003 0.000 0.308 283 V C -0.570 175.546 176.094 0.037 0.000 1.214 283 V CA -1.300 61.023 62.300 0.037 0.000 1.053 283 V CB 1.801 33.655 31.823 0.051 0.000 1.069 283 V HN 0.615 nan 8.190 nan 0.000 0.441 284 D N 2.226 122.649 120.400 0.037 0.000 2.581 284 D HA 0.125 4.763 4.640 -0.003 0.000 0.238 284 D C -1.539 174.811 176.300 0.083 0.000 1.145 284 D CA -0.720 53.308 54.000 0.046 0.000 0.866 284 D CB 1.810 42.633 40.800 0.039 0.000 1.151 284 D HN 0.438 nan 8.370 nan 0.000 0.500 285 P HA -0.195 nan 4.420 nan 0.000 0.217 285 P C 1.080 178.507 177.300 0.211 0.000 1.151 285 P CA 1.539 64.771 63.100 0.221 0.000 0.849 285 P CB 0.210 32.125 31.700 0.357 0.000 0.787 286 K N -0.638 119.840 120.400 0.130 0.000 2.209 286 K HA -0.038 4.281 4.320 -0.003 0.000 0.204 286 K C 0.963 177.572 176.600 0.016 0.000 1.048 286 K CA 1.374 57.662 56.287 0.002 0.000 0.940 286 K CB -0.196 32.198 32.500 -0.176 0.000 0.729 286 K HN 0.175 nan 8.250 nan 0.000 0.451 287 V N -0.658 119.278 119.914 0.037 0.000 2.759 287 V HA 0.122 4.241 4.120 -0.003 0.000 0.342 287 V C 0.971 177.096 176.094 0.052 0.000 1.228 287 V CA -0.506 61.815 62.300 0.035 0.000 1.302 287 V CB -0.010 31.851 31.823 0.064 0.000 1.496 287 V HN 0.129 nan 8.190 nan 0.000 0.628 288 M N 0.653 120.294 119.600 0.068 0.000 2.267 288 M HA 0.140 4.619 4.480 -0.003 0.000 0.263 288 M C 1.769 178.110 176.300 0.069 0.000 1.063 288 M CA 2.547 57.899 55.300 0.087 0.000 1.090 288 M CB -1.288 31.385 32.600 0.122 0.000 1.392 288 M HN 0.312 nan 8.290 nan 0.000 0.422 289 G N 0.040 108.865 108.800 0.042 0.000 2.535 289 G HA2 -0.136 3.823 3.960 -0.003 0.000 0.218 289 G HA3 -0.136 3.823 3.960 -0.003 0.000 0.218 289 G C 1.500 176.390 174.900 -0.015 0.000 1.122 289 G CA 1.147 46.264 45.100 0.028 0.000 0.769 289 G HN 0.720 nan 8.290 nan 0.000 0.549 290 T N -2.417 112.137 114.554 -0.001 0.000 3.100 290 T HA 0.228 4.576 4.350 -0.003 0.000 0.253 290 T C 2.332 177.043 174.700 0.017 0.000 1.118 290 T CA 0.937 63.032 62.100 -0.008 0.000 1.058 290 T CB 0.252 69.160 68.868 0.067 0.000 0.953 290 T HN 0.147 nan 8.240 nan 0.000 0.515 291 G N 2.982 111.805 108.800 0.039 0.000 2.547 291 G HA2 -0.189 3.770 3.960 -0.003 0.000 0.221 291 G HA3 -0.189 3.770 3.960 -0.003 0.000 0.221 291 G C -0.567 174.362 174.900 0.048 0.000 1.140 291 G CA 0.881 46.012 45.100 0.052 0.000 0.760 291 G HN 0.477 nan 8.290 nan 0.000 0.583 292 P HA -0.013 nan 4.420 nan 0.000 0.221 292 P C 1.703 179.024 177.300 0.035 0.000 1.145 292 P CA 0.563 63.703 63.100 0.067 0.000 0.795 292 P CB 0.001 31.755 31.700 0.089 0.000 0.775 293 I N 0.822 121.387 120.570 -0.008 0.000 2.094 293 I HA -0.119 4.049 4.170 -0.003 0.000 0.234 293 I C -0.406 175.702 176.117 -0.014 0.000 1.063 293 I CA 1.722 62.998 61.300 -0.040 0.000 1.328 293 I CB -1.942 36.040 38.000 -0.030 0.000 1.058 293 I HN 0.009 nan 8.210 nan 0.000 0.400 294 P HA -0.167 nan 4.420 nan 0.000 0.218 294 P C 1.261 178.562 177.300 0.001 0.000 1.149 294 P CA 1.955 65.056 63.100 0.002 0.000 0.817 294 P CB -0.047 31.658 31.700 0.008 0.000 0.785 295 A N -0.005 122.827 122.820 0.019 0.000 1.897 295 A HA -0.083 4.235 4.320 -0.003 0.000 0.215 295 A C 2.471 180.079 177.584 0.040 0.000 1.181 295 A CA 1.809 53.862 52.037 0.027 0.000 0.620 295 A CB -1.334 17.702 19.000 0.061 0.000 0.821 295 A HN 0.156 nan 8.150 nan 0.000 0.443 296 S N -0.448 115.294 115.700 0.070 0.000 2.368 296 S HA -0.104 4.364 4.470 -0.003 0.000 0.224 296 S C 2.079 176.726 174.600 0.078 0.000 1.029 296 S CA 1.162 59.434 58.200 0.120 0.000 0.988 296 S CB -0.277 63.037 63.200 0.190 0.000 0.838 296 S HN 0.576 nan 8.310 nan 0.000 0.462 297 R N 1.066 121.582 120.500 0.026 0.000 2.081 297 R HA -0.045 4.294 4.340 -0.003 0.000 0.235 297 R C 2.358 178.657 176.300 -0.002 0.000 1.131 297 R CA 1.290 57.397 56.100 0.011 0.000 0.960 297 R CB -0.223 30.070 30.300 -0.012 0.000 0.856 297 R HN 0.108 nan 8.270 nan 0.000 0.436 298 K N 0.964 121.349 120.400 -0.026 0.000 2.057 298 K HA -0.032 4.286 4.320 -0.003 0.000 0.206 298 K C 1.818 178.362 176.600 -0.092 0.000 1.050 298 K CA 1.628 57.874 56.287 -0.067 0.000 0.935 298 K CB -0.354 32.089 32.500 -0.095 0.000 0.715 298 K HN 0.143 nan 8.250 nan 0.000 0.439 299 A N 0.591 123.369 122.820 -0.069 0.000 1.902 299 A HA -0.096 4.223 4.320 -0.003 0.000 0.217 299 A C 2.245 179.770 177.584 -0.098 0.000 1.181 299 A CA 1.552 53.535 52.037 -0.090 0.000 0.623 299 A CB -0.647 18.344 19.000 -0.016 0.000 0.818 299 A HN 0.314 nan 8.150 nan 0.000 0.443 300 L N -0.959 120.260 121.223 -0.006 0.000 2.056 300 L HA -0.179 4.159 4.340 -0.003 0.000 0.207 300 L C 2.682 179.548 176.870 -0.007 0.000 1.078 300 L CA 1.758 56.627 54.840 0.048 0.000 0.749 300 L CB -0.460 41.700 42.059 0.168 0.000 0.901 300 L HN 0.625 nan 8.230 nan 0.000 0.433 301 E N 0.508 120.697 120.200 -0.017 0.000 2.077 301 E HA -0.246 4.103 4.350 -0.003 0.000 0.193 301 E C 2.324 178.878 176.600 -0.077 0.000 0.989 301 E CA 1.125 57.509 56.400 -0.028 0.000 0.800 301 E CB 0.068 29.750 29.700 -0.030 0.000 0.746 301 E HN 0.331 nan 8.360 nan 0.000 0.452 302 R N -0.356 120.070 120.500 -0.123 0.000 2.152 302 R HA -0.075 4.264 4.340 -0.003 0.000 0.232 302 R C 2.144 178.321 176.300 -0.205 0.000 1.117 302 R CA 0.972 56.977 56.100 -0.157 0.000 0.981 302 R CB -0.106 30.075 30.300 -0.197 0.000 0.870 302 R HN 0.181 nan 8.270 nan 0.000 0.451 303 A N -0.244 122.388 122.820 -0.312 0.000 2.132 303 A HA 0.176 4.494 4.320 -0.003 0.000 0.213 303 A C 1.392 178.752 177.584 -0.375 0.000 1.154 303 A CA 0.802 52.498 52.037 -0.568 0.000 0.753 303 A CB 0.045 18.300 19.000 -1.242 0.000 0.826 303 A HN 0.408 nan 8.150 nan 0.000 0.469 304 G N -2.463 106.262 108.800 -0.125 0.000 2.160 304 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.244 304 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.244 304 G C -0.395 174.680 174.900 0.292 0.000 1.022 304 G CA 0.269 45.408 45.100 0.064 0.000 0.741 304 G HN 0.355 nan 8.290 nan 0.000 0.508 305 W N 0.624 121.939 121.300 0.026 0.000 2.551 305 W HA 0.658 5.317 4.660 -0.001 0.000 0.330 305 W C 0.624 177.166 176.519 0.039 0.000 1.063 305 W CA -1.824 55.542 57.345 0.035 0.000 1.222 305 W CB 0.959 30.447 29.460 0.045 0.000 1.349 305 W HN 0.027 nan 8.180 nan 0.000 0.536 306 K N 2.361 122.903 120.400 0.237 0.000 2.126 306 K HA 0.256 4.575 4.320 -0.003 0.000 0.257 306 K C 1.256 177.958 176.600 0.171 0.000 1.007 306 K CA -0.633 55.747 56.287 0.155 0.000 0.928 306 K CB 1.335 33.890 32.500 0.091 0.000 1.013 306 K HN 0.327 nan 8.250 nan 0.000 0.473 307 I N 1.199 121.862 120.570 0.154 0.000 2.194 307 I HA -0.254 3.914 4.170 -0.003 0.000 0.246 307 I C 2.124 178.344 176.117 0.172 0.000 1.093 307 I CA 1.754 63.172 61.300 0.198 0.000 1.355 307 I CB -0.391 37.694 38.000 0.143 0.000 1.046 307 I HN 0.917 nan 8.210 nan 0.000 0.413 308 G N -0.278 108.586 108.800 0.106 0.000 2.625 308 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.214 308 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.214 308 G C 1.119 176.023 174.900 0.007 0.000 1.132 308 G CA 0.473 45.612 45.100 0.066 0.000 0.782 308 G HN 0.318 nan 8.290 nan 0.000 0.538 309 D N 0.189 120.573 120.400 -0.027 0.000 2.317 309 D HA 0.030 4.668 4.640 -0.003 0.000 0.211 309 D C 1.246 177.402 176.300 -0.239 0.000 0.966 309 D CA 0.053 53.951 54.000 -0.169 0.000 0.876 309 D CB 0.195 40.818 40.800 -0.295 0.000 0.927 309 D HN 0.252 nan 8.370 nan 0.000 0.519 310 L N 1.606 122.762 121.223 -0.112 0.000 2.453 310 L HA 0.020 4.358 4.340 -0.003 0.000 0.272 310 L C 1.275 178.084 176.870 -0.102 0.000 1.182 310 L CA 0.029 54.806 54.840 -0.104 0.000 0.858 310 L CB 0.781 42.858 42.059 0.030 0.000 1.120 310 L HN -0.200 nan 8.230 nan 0.000 0.474 311 D N 2.291 122.615 120.400 -0.127 0.000 2.355 311 D HA 0.205 4.843 4.640 -0.003 0.000 0.206 311 D C -0.121 176.125 176.300 -0.090 0.000 1.010 311 D CA 0.649 54.589 54.000 -0.099 0.000 0.875 311 D CB 0.978 41.717 40.800 -0.102 0.000 0.966 311 D HN 0.161 nan 8.370 nan 0.000 0.512 312 L N 0.273 121.435 121.223 -0.101 0.000 2.556 312 L HA 0.354 4.692 4.340 -0.003 0.000 0.257 312 L C -1.805 174.971 176.870 -0.157 0.000 0.955 312 L CA -0.655 54.117 54.840 -0.113 0.000 0.850 312 L CB 2.511 44.529 42.059 -0.069 0.000 1.398 312 L HN -0.332 nan 8.230 nan 0.000 0.412 313 V N 2.533 122.308 119.914 -0.232 0.000 2.888 313 V HA 0.604 4.723 4.120 -0.003 0.000 0.309 313 V C -1.101 174.862 176.094 -0.217 0.000 1.114 313 V CA -0.679 61.424 62.300 -0.329 0.000 0.940 313 V CB 2.147 33.484 31.823 -0.810 0.000 1.021 313 V HN 0.646 nan 8.190 nan 0.000 0.426 314 E N 2.882 123.002 120.200 -0.134 0.000 2.149 314 E HA 0.615 4.963 4.350 -0.003 0.000 0.255 314 E C -0.541 176.042 176.600 -0.029 0.000 0.888 314 E CA -0.262 56.106 56.400 -0.053 0.000 0.742 314 E CB 1.943 31.645 29.700 0.002 0.000 1.164 314 E HN 0.811 nan 8.360 nan 0.000 0.422 315 A N 4.021 126.833 122.820 -0.013 0.000 2.258 315 A HA 0.326 4.644 4.320 -0.003 0.000 0.316 315 A C 0.163 177.794 177.584 0.079 0.000 1.279 315 A CA -0.735 51.351 52.037 0.081 0.000 0.876 315 A CB 0.243 19.350 19.000 0.179 0.000 1.170 315 A HN 0.465 nan 8.150 nan 0.000 0.520 316 N N 1.907 120.639 118.700 0.054 0.000 2.492 316 N HA 0.091 4.830 4.740 -0.003 0.000 0.262 316 N C -0.273 175.227 175.510 -0.016 0.000 1.202 316 N CA 0.418 53.469 53.050 0.001 0.000 0.926 316 N CB 0.465 38.930 38.487 -0.037 0.000 1.078 316 N HN 0.613 nan 8.380 nan 0.000 0.454 317 E N 2.675 122.856 120.200 -0.031 0.000 2.069 317 E HA 0.236 4.584 4.350 -0.003 0.000 0.254 317 E C 0.345 176.835 176.600 -0.184 0.000 1.088 317 E CA -0.497 55.897 56.400 -0.009 0.000 1.017 317 E CB 0.459 30.241 29.700 0.136 0.000 1.226 317 E HN 0.670 nan 8.360 nan 0.000 0.458 318 A N 3.074 125.740 122.820 -0.257 0.000 1.877 318 A HA -0.043 4.275 4.320 -0.003 0.000 0.216 318 A C 0.331 177.457 177.584 -0.764 0.000 1.186 318 A CA 1.166 52.898 52.037 -0.508 0.000 0.620 318 A CB 0.022 18.891 19.000 -0.218 0.000 0.822 318 A HN 0.444 nan 8.150 nan 0.000 0.443 319 F N -4.303 115.611 119.950 -0.061 0.000 2.591 319 F HA 0.577 5.102 4.527 -0.003 0.000 0.309 319 F C 1.055 176.799 175.800 -0.094 0.000 1.098 319 F CA -0.480 57.497 58.000 -0.039 0.000 0.937 319 F CB 1.553 40.519 39.000 -0.057 0.000 1.250 319 F HN 0.088 nan 8.300 nan 0.000 0.447 320 A N 1.809 124.694 122.820 0.109 0.000 1.892 320 A HA -0.125 4.194 4.320 -0.003 0.000 0.218 320 A C 2.281 179.712 177.584 -0.255 0.000 1.188 320 A CA 2.508 54.465 52.037 -0.133 0.000 0.631 320 A CB -1.192 17.847 19.000 0.066 0.000 0.822 320 A HN 0.983 nan 8.150 nan 0.000 0.447 321 A N 0.101 122.871 122.820 -0.084 0.000 1.884 321 A HA -0.302 4.016 4.320 -0.003 0.000 0.219 321 A C 2.154 179.610 177.584 -0.212 0.000 1.197 321 A CA 2.645 54.605 52.037 -0.127 0.000 0.637 321 A CB -0.747 18.202 19.000 -0.085 0.000 0.827 321 A HN 0.781 nan 8.150 nan 0.000 0.450 322 Q N -0.376 119.335 119.800 -0.148 0.000 2.123 322 Q HA 0.265 4.604 4.340 -0.003 0.000 0.199 322 Q C 1.881 177.728 176.000 -0.256 0.000 0.966 322 Q CA 1.942 57.628 55.803 -0.196 0.000 0.845 322 Q CB -1.030 27.670 28.738 -0.063 0.000 0.907 322 Q HN 0.488 nan 8.270 nan 0.000 0.439 323 A N 0.572 123.237 122.820 -0.259 0.000 1.908 323 A HA -0.171 4.148 4.320 -0.003 0.000 0.218 323 A C 2.331 179.679 177.584 -0.393 0.000 1.181 323 A CA 1.442 53.306 52.037 -0.287 0.000 0.627 323 A CB -1.206 17.591 19.000 -0.338 0.000 0.818 323 A HN 0.612 nan 8.150 nan 0.000 0.445 324 C N -1.121 117.847 119.300 -0.554 0.000 2.425 324 C HA 0.055 4.514 4.460 -0.003 0.000 0.277 324 C C 3.301 178.073 174.990 -0.365 0.000 1.280 324 C CA 0.766 59.540 59.018 -0.407 0.000 1.744 324 C CB -1.347 26.189 27.740 -0.340 0.000 1.989 324 C HN 0.707 nan 8.230 nan 0.000 0.491 325 A N 0.194 122.680 122.820 -0.557 0.000 1.873 325 A HA -0.061 4.257 4.320 -0.003 0.000 0.215 325 A C 2.292 179.328 177.584 -0.913 0.000 1.186 325 A CA 1.990 53.378 52.037 -1.081 0.000 0.616 325 A CB -0.772 17.288 19.000 -1.566 0.000 0.823 325 A HN 0.333 nan 8.150 nan 0.000 0.442 326 V N 1.259 120.847 119.914 -0.542 0.000 2.233 326 V HA -0.309 3.810 4.120 -0.003 0.000 0.247 326 V C 2.314 178.238 176.094 -0.285 0.000 1.050 326 V CA 2.300 64.401 62.300 -0.332 0.000 1.010 326 V CB -1.081 30.664 31.823 -0.130 0.000 0.637 326 V HN 0.562 nan 8.190 nan 0.000 0.444 327 N N 0.015 118.649 118.700 -0.111 0.000 2.149 327 N HA -0.205 4.533 4.740 -0.003 0.000 0.188 327 N C 1.800 177.237 175.510 -0.121 0.000 1.019 327 N CA 1.508 54.560 53.050 0.003 0.000 0.857 327 N CB -0.361 38.255 38.487 0.215 0.000 0.997 327 N HN 0.503 nan 8.380 nan 0.000 0.426 328 K N 0.597 120.913 120.400 -0.139 0.000 2.057 328 K HA -0.080 4.238 4.320 -0.003 0.000 0.206 328 K C 1.662 178.249 176.600 -0.022 0.000 1.050 328 K CA 1.125 57.388 56.287 -0.040 0.000 0.935 328 K CB -0.005 32.524 32.500 0.047 0.000 0.715 328 K HN 0.115 nan 8.250 nan 0.000 0.439 329 D N 0.278 120.624 120.400 -0.090 0.000 2.103 329 D HA -0.127 4.511 4.640 -0.003 0.000 0.199 329 D C 1.906 178.111 176.300 -0.158 0.000 0.978 329 D CA 0.993 54.997 54.000 0.006 0.000 0.829 329 D CB 0.194 41.033 40.800 0.064 0.000 0.981 329 D HN 0.183 nan 8.370 nan 0.000 0.464 330 L N -0.094 120.892 121.223 -0.395 0.000 2.109 330 L HA 0.032 4.370 4.340 -0.003 0.000 0.207 330 L C 1.941 178.545 176.870 -0.444 0.000 1.086 330 L CA 0.976 55.451 54.840 -0.609 0.000 0.760 330 L CB -0.411 40.818 42.059 -1.383 0.000 0.910 330 L HN 0.263 nan 8.230 nan 0.000 0.437 331 G N -0.518 108.064 108.800 -0.364 0.000 2.148 331 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.254 331 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.254 331 G C -0.073 174.839 174.900 0.019 0.000 0.981 331 G CA 0.212 45.243 45.100 -0.114 0.000 0.670 331 G HN 0.366 nan 8.290 nan 0.000 0.528 332 W N 0.427 121.748 121.300 0.035 0.000 2.112 332 W HA 0.596 5.254 4.660 -0.003 0.000 0.349 332 W C 0.151 176.688 176.519 0.031 0.000 1.289 332 W CA -2.191 55.174 57.345 0.032 0.000 1.256 332 W CB 0.241 29.722 29.460 0.036 0.000 1.148 332 W HN 0.090 nan 8.180 nan 0.000 0.590 333 D N 3.406 123.983 120.400 0.295 0.000 2.389 333 D HA 0.006 4.645 4.640 -0.003 0.000 0.263 333 D C -1.020 175.366 176.300 0.145 0.000 1.255 333 D CA -1.503 52.595 54.000 0.164 0.000 0.914 333 D CB 1.089 41.940 40.800 0.085 0.000 1.116 333 D HN 0.117 nan 8.370 nan 0.000 0.502 334 P HA -0.149 nan 4.420 nan 0.000 0.223 334 P C 1.184 178.509 177.300 0.042 0.000 1.144 334 P CA 0.761 63.941 63.100 0.134 0.000 0.783 334 P CB 0.016 31.811 31.700 0.158 0.000 0.771 335 S N 0.076 115.792 115.700 0.026 0.000 2.515 335 S HA -0.079 4.389 4.470 -0.003 0.000 0.231 335 S C 1.724 176.303 174.600 -0.035 0.000 0.987 335 S CA 0.492 58.689 58.200 -0.006 0.000 0.936 335 S CB -1.389 61.811 63.200 0.000 0.000 0.766 335 S HN 0.377 nan 8.310 nan 0.000 0.528 336 I N -0.858 119.679 120.570 -0.055 0.000 3.928 336 I HA 0.439 4.607 4.170 -0.003 0.000 0.335 336 I C -0.711 175.309 176.117 -0.163 0.000 1.325 336 I CA -0.470 60.771 61.300 -0.098 0.000 1.107 336 I CB 0.363 38.303 38.000 -0.099 0.000 1.014 336 I HN -0.007 nan 8.210 nan 0.000 0.400 337 V N 2.611 122.431 119.914 -0.156 0.000 2.417 337 V HA 0.364 4.483 4.120 -0.003 0.000 0.291 337 V C -0.001 176.038 176.094 -0.092 0.000 1.024 337 V CA -0.617 61.567 62.300 -0.194 0.000 0.861 337 V CB 0.922 32.623 31.823 -0.203 0.000 0.985 337 V HN 0.497 nan 8.190 nan 0.000 0.436 338 N N 2.544 121.199 118.700 -0.075 0.000 2.714 338 N HA -0.154 4.584 4.740 -0.003 0.000 0.252 338 N C 0.892 176.380 175.510 -0.037 0.000 1.014 338 N CA 0.864 53.897 53.050 -0.029 0.000 0.735 338 N CB -1.026 37.453 38.487 -0.013 0.000 0.924 338 N HN 0.488 nan 8.380 nan 0.000 0.540 339 V N -0.204 119.686 119.914 -0.039 0.000 2.469 339 V HA -0.214 3.904 4.120 -0.003 0.000 0.251 339 V C 1.388 177.460 176.094 -0.037 0.000 1.064 339 V CA 1.829 64.103 62.300 -0.044 0.000 1.066 339 V CB -0.084 31.711 31.823 -0.045 0.000 0.667 339 V HN 0.506 nan 8.190 nan 0.000 0.461 340 N N 0.113 118.813 118.700 -0.000 0.000 2.321 340 N HA 0.345 5.084 4.740 -0.003 0.000 0.242 340 N C 0.500 176.087 175.510 0.128 0.000 1.141 340 N CA 0.894 53.955 53.050 0.018 0.000 0.864 340 N CB 0.771 39.253 38.487 -0.009 0.000 1.100 340 N HN 0.516 nan 8.380 nan 0.000 0.510 341 G N -0.952 107.876 108.800 0.046 0.000 2.746 341 G HA2 0.111 4.070 3.960 -0.003 0.000 0.685 341 G HA3 0.111 4.070 3.960 -0.003 0.000 0.685 341 G C -0.228 174.697 174.900 0.042 0.000 1.350 341 G CA -0.582 44.536 45.100 0.031 0.000 0.837 341 G HN 0.490 nan 8.290 nan 0.000 0.564 342 G N -2.019 106.785 108.800 0.007 0.000 3.022 342 G HA2 0.833 4.792 3.960 -0.003 0.000 0.284 342 G HA3 0.833 4.792 3.960 -0.003 0.000 0.284 342 G C 1.105 176.014 174.900 0.015 0.000 1.375 342 G CA 0.976 46.087 45.100 0.019 0.000 0.902 342 G HN 2.050 nan 8.290 nan 0.000 0.538 343 A N -0.731 122.093 122.820 0.007 0.000 2.024 343 A HA 0.004 4.323 4.320 -0.003 0.000 0.220 343 A C 2.276 179.891 177.584 0.051 0.000 1.164 343 A CA 1.465 53.504 52.037 0.004 0.000 0.643 343 A CB -0.598 18.348 19.000 -0.092 0.000 0.806 343 A HN 0.533 nan 8.150 nan 0.000 0.451 344 I N -0.556 120.044 120.570 0.050 0.000 2.208 344 I HA -0.329 3.839 4.170 -0.003 0.000 0.245 344 I C 2.864 179.024 176.117 0.072 0.000 1.097 344 I CA 1.288 62.635 61.300 0.078 0.000 1.363 344 I CB -0.197 37.855 38.000 0.087 0.000 1.051 344 I HN 0.391 nan 8.210 nan 0.000 0.413 345 A N 0.319 123.149 122.820 0.016 0.000 1.878 345 A HA 0.030 4.348 4.320 -0.003 0.000 0.213 345 A C 2.208 179.816 177.584 0.039 0.000 1.192 345 A CA 0.974 52.980 52.037 -0.052 0.000 0.619 345 A CB -0.487 18.474 19.000 -0.064 0.000 0.837 345 A HN 0.323 nan 8.150 nan 0.000 0.446 346 I N -1.319 119.294 120.570 0.070 0.000 2.703 346 I HA 0.252 4.420 4.170 -0.003 0.000 0.259 346 I C 1.260 177.458 176.117 0.135 0.000 1.151 346 I CA 0.957 62.280 61.300 0.038 0.000 1.470 346 I CB -0.008 37.941 38.000 -0.085 0.000 1.112 346 I HN 0.532 nan 8.210 nan 0.000 0.437 347 G N 0.212 109.116 108.800 0.173 0.000 2.479 347 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.686 347 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.686 347 G C -1.061 173.863 174.900 0.040 0.000 1.295 347 G CA -0.770 44.344 45.100 0.024 0.000 0.922 347 G HN 0.276 nan 8.290 nan 0.000 0.582 348 H N 1.040 120.013 119.070 -0.161 0.000 2.488 348 H HA 0.536 5.090 4.556 -0.003 0.000 0.237 348 H C -2.449 172.808 175.328 -0.118 0.000 1.395 348 H CA -1.824 54.148 56.048 -0.126 0.000 1.491 348 H CB 1.334 31.008 29.762 -0.147 0.000 1.567 348 H HN 0.423 nan 8.280 nan 0.000 0.508 349 P HA 0.108 nan 4.420 nan 0.000 0.274 349 P C 1.226 178.380 177.300 -0.243 0.000 1.470 349 P CA -0.103 62.895 63.100 -0.170 0.000 1.001 349 P CB 0.415 32.068 31.700 -0.079 0.000 1.332 350 I N 2.487 122.828 120.570 -0.382 0.000 2.074 350 I HA -0.318 3.850 4.170 -0.003 0.000 0.238 350 I C 2.525 178.528 176.117 -0.190 0.000 1.037 350 I CA 2.376 63.414 61.300 -0.435 0.000 1.301 350 I CB -1.308 36.516 38.000 -0.293 0.000 1.016 350 I HN 0.330 nan 8.210 nan 0.000 0.400 351 G N -0.171 108.555 108.800 -0.124 0.000 2.422 351 G HA2 -0.094 3.864 3.960 -0.003 0.000 0.218 351 G HA3 -0.094 3.864 3.960 -0.003 0.000 0.218 351 G C 1.749 176.613 174.900 -0.060 0.000 1.140 351 G CA 0.752 45.809 45.100 -0.072 0.000 0.775 351 G HN 0.545 nan 8.290 nan 0.000 0.545 352 A N 0.329 123.108 122.820 -0.067 0.000 2.072 352 A HA 0.232 4.550 4.320 -0.003 0.000 0.216 352 A C 2.569 180.145 177.584 -0.013 0.000 1.156 352 A CA 1.625 53.634 52.037 -0.047 0.000 0.701 352 A CB -0.358 18.608 19.000 -0.057 0.000 0.816 352 A HN 0.247 nan 8.150 nan 0.000 0.458 353 S N -0.115 115.590 115.700 0.007 0.000 2.380 353 S HA -0.163 4.305 4.470 -0.003 0.000 0.229 353 S C 2.021 176.665 174.600 0.073 0.000 1.043 353 S CA 1.543 59.795 58.200 0.087 0.000 1.038 353 S CB -0.528 62.825 63.200 0.255 0.000 0.872 353 S HN 0.773 nan 8.310 nan 0.000 0.456 354 G N 0.429 109.265 108.800 0.059 0.000 2.422 354 G HA2 0.038 3.996 3.960 -0.003 0.000 0.218 354 G HA3 0.038 3.996 3.960 -0.003 0.000 0.218 354 G C 1.445 176.365 174.900 0.033 0.000 1.140 354 G CA 0.827 45.958 45.100 0.052 0.000 0.775 354 G HN 0.584 nan 8.290 nan 0.000 0.545 355 A N 0.211 123.040 122.820 0.015 0.000 2.016 355 A HA 0.161 4.479 4.320 -0.003 0.000 0.217 355 A C 2.342 179.944 177.584 0.029 0.000 1.162 355 A CA 1.276 53.319 52.037 0.011 0.000 0.662 355 A CB -0.296 18.696 19.000 -0.012 0.000 0.812 355 A HN 0.213 nan 8.150 nan 0.000 0.450 356 R N 0.982 121.498 120.500 0.026 0.000 2.070 356 R HA -0.145 4.194 4.340 -0.003 0.000 0.233 356 R C 2.069 178.395 176.300 0.044 0.000 1.137 356 R CA 2.136 58.252 56.100 0.027 0.000 0.945 356 R CB -0.842 29.466 30.300 0.014 0.000 0.845 356 R HN 0.731 nan 8.270 nan 0.000 0.430 357 I N -0.723 119.874 120.570 0.046 0.000 2.493 357 I HA -0.179 3.990 4.170 -0.003 0.000 0.254 357 I C 2.185 178.341 176.117 0.065 0.000 1.160 357 I CA 1.084 62.416 61.300 0.053 0.000 1.445 357 I CB -0.416 37.611 38.000 0.045 0.000 1.086 357 I HN 0.044 nan 8.210 nan 0.000 0.433 358 L N 1.947 123.206 121.223 0.060 0.000 2.083 358 L HA -0.145 4.194 4.340 -0.003 0.000 0.209 358 L C 2.233 179.154 176.870 0.085 0.000 1.083 358 L CA 1.757 56.632 54.840 0.058 0.000 0.752 358 L CB -1.282 40.801 42.059 0.041 0.000 0.899 358 L HN 0.306 nan 8.230 nan 0.000 0.433 359 N N -1.140 117.634 118.700 0.123 0.000 2.084 359 N HA -0.166 4.572 4.740 -0.003 0.000 0.190 359 N C 1.571 177.270 175.510 0.316 0.000 1.030 359 N CA 2.035 55.229 53.050 0.239 0.000 0.849 359 N CB -0.059 38.555 38.487 0.212 0.000 1.012 359 N HN 0.417 nan 8.380 nan 0.000 0.423 360 T N 2.107 116.787 114.554 0.210 0.000 2.720 360 T HA -0.138 4.210 4.350 -0.003 0.000 0.268 360 T C 1.987 176.797 174.700 0.184 0.000 1.037 360 T CA 0.692 62.927 62.100 0.225 0.000 1.144 360 T CB -0.301 68.676 68.868 0.182 0.000 0.864 360 T HN 0.120 nan 8.240 nan 0.000 0.444 361 L N 0.898 122.192 121.223 0.117 0.000 1.994 361 L HA 0.037 4.375 4.340 -0.003 0.000 0.208 361 L C 2.213 179.111 176.870 0.048 0.000 1.071 361 L CA 1.596 56.475 54.840 0.066 0.000 0.745 361 L CB -0.658 41.426 42.059 0.041 0.000 0.892 361 L HN 0.228 nan 8.230 nan 0.000 0.431 362 L N -1.605 119.630 121.223 0.021 0.000 2.079 362 L HA -0.243 4.096 4.340 -0.003 0.000 0.210 362 L C 2.311 179.074 176.870 -0.179 0.000 1.081 362 L CA 1.435 56.207 54.840 -0.114 0.000 0.752 362 L CB -0.504 41.416 42.059 -0.233 0.000 0.896 362 L HN 0.245 nan 8.230 nan 0.000 0.433 363 F N -0.493 119.478 119.950 0.035 0.000 2.473 363 F HA -0.078 4.447 4.527 -0.003 0.000 0.294 363 F C 2.518 178.329 175.800 0.019 0.000 1.103 363 F CA 0.735 58.755 58.000 0.032 0.000 1.442 363 F CB -0.044 38.986 39.000 0.051 0.000 1.097 363 F HN 0.008 nan 8.300 nan 0.000 0.547 364 E N 0.425 120.726 120.200 0.168 0.000 2.076 364 E HA -0.145 4.203 4.350 -0.003 0.000 0.190 364 E C 2.137 178.758 176.600 0.034 0.000 0.979 364 E CA 1.351 57.801 56.400 0.082 0.000 0.807 364 E CB -0.258 29.477 29.700 0.059 0.000 0.761 364 E HN 0.309 nan 8.360 nan 0.000 0.454 365 M N 0.225 119.834 119.600 0.015 0.000 2.080 365 M HA -0.201 4.278 4.480 -0.003 0.000 0.260 365 M C 2.385 178.677 176.300 -0.014 0.000 1.068 365 M CA 1.854 57.147 55.300 -0.011 0.000 1.109 365 M CB -0.272 32.315 32.600 -0.021 0.000 1.342 365 M HN 0.013 nan 8.290 nan 0.000 0.405 366 K N 0.547 120.935 120.400 -0.020 0.000 2.002 366 K HA -0.227 4.091 4.320 -0.003 0.000 0.209 366 K C 2.136 178.745 176.600 0.015 0.000 1.048 366 K CA 1.740 58.018 56.287 -0.015 0.000 0.930 366 K CB -0.191 32.287 32.500 -0.037 0.000 0.714 366 K HN 0.277 nan 8.250 nan 0.000 0.438 367 R N 1.120 121.644 120.500 0.040 0.000 2.096 367 R HA -0.144 4.194 4.340 -0.003 0.000 0.235 367 R C 2.015 178.320 176.300 0.009 0.000 1.127 367 R CA 1.871 57.992 56.100 0.034 0.000 0.968 367 R CB -0.222 30.107 30.300 0.047 0.000 0.861 367 R HN 0.261 nan 8.270 nan 0.000 0.440 368 R N -0.830 119.670 120.500 0.001 0.000 2.334 368 R HA 0.211 4.550 4.340 -0.003 0.000 0.216 368 R C 0.690 176.981 176.300 -0.015 0.000 0.905 368 R CA 0.570 56.664 56.100 -0.011 0.000 1.064 368 R CB 0.233 30.523 30.300 -0.018 0.000 1.046 368 R HN 0.273 nan 8.270 nan 0.000 0.508 369 G N 0.765 109.557 108.800 -0.013 0.000 2.198 369 G HA2 -0.302 3.657 3.960 -0.003 0.000 0.257 369 G HA3 -0.302 3.657 3.960 -0.003 0.000 0.257 369 G C 0.181 175.065 174.900 -0.027 0.000 1.042 369 G CA 0.095 45.184 45.100 -0.018 0.000 0.791 369 G HN 0.686 nan 8.290 nan 0.000 0.502 370 A N -0.433 122.369 122.820 -0.030 0.000 2.440 370 A HA 0.678 4.996 4.320 -0.003 0.000 0.251 370 A C 1.405 178.962 177.584 -0.045 0.000 1.089 370 A CA 0.555 52.566 52.037 -0.043 0.000 0.779 370 A CB 0.327 19.300 19.000 -0.045 0.000 1.022 370 A HN 0.490 nan 8.150 nan 0.000 0.492 371 R N 1.146 121.605 120.500 -0.067 0.000 2.075 371 R HA 0.035 4.373 4.340 -0.003 0.000 0.220 371 R C -0.176 176.074 176.300 -0.083 0.000 1.118 371 R CA 0.917 56.976 56.100 -0.068 0.000 0.986 371 R CB -0.021 30.224 30.300 -0.092 0.000 0.884 371 R HN 0.671 nan 8.270 nan 0.000 0.439 372 K N 0.438 120.736 120.400 -0.171 0.000 2.376 372 K HA 0.444 4.762 4.320 -0.003 0.000 0.257 372 K C -0.566 175.979 176.600 -0.092 0.000 0.939 372 K CA -0.463 55.669 56.287 -0.257 0.000 0.809 372 K CB 2.330 34.307 32.500 -0.872 0.000 1.121 372 K HN 0.079 nan 8.250 nan 0.000 0.425 373 G N 1.965 110.832 108.800 0.111 0.000 2.574 373 G HA2 0.722 4.680 3.960 -0.003 0.000 0.299 373 G HA3 0.722 4.680 3.960 -0.003 0.000 0.299 373 G C -1.853 173.177 174.900 0.217 0.000 1.298 373 G CA -0.679 44.483 45.100 0.104 0.000 0.952 373 G HN 0.502 nan 8.290 nan 0.000 0.477 374 L N 0.543 121.836 121.223 0.117 0.000 2.422 374 L HA 0.876 5.215 4.340 -0.003 0.000 0.264 374 L C -0.346 176.556 176.870 0.055 0.000 0.984 374 L CA -0.861 54.059 54.840 0.134 0.000 0.819 374 L CB 2.089 44.258 42.059 0.182 0.000 1.330 374 L HN 0.818 nan 8.230 nan 0.000 0.410 375 A N 2.390 125.260 122.820 0.083 0.000 2.355 375 A HA 0.848 5.166 4.320 -0.003 0.000 0.324 375 A C -0.676 176.972 177.584 0.108 0.000 1.117 375 A CA -0.408 51.671 52.037 0.071 0.000 0.785 375 A CB 1.891 20.931 19.000 0.066 0.000 1.254 375 A HN 0.667 nan 8.150 nan 0.000 0.453 376 T N 1.035 115.654 114.554 0.109 0.000 3.047 376 T HA 0.567 4.916 4.350 -0.003 0.000 0.340 376 T C -1.933 172.834 174.700 0.112 0.000 1.421 376 T CA -0.325 61.857 62.100 0.135 0.000 1.090 376 T CB 0.387 69.371 68.868 0.194 0.000 1.292 376 T HN 0.633 nan 8.240 nan 0.000 0.480 377 L N 3.613 124.899 121.223 0.106 0.000 2.409 377 L HA 0.719 5.058 4.340 -0.003 0.000 0.262 377 L C 0.631 177.555 176.870 0.090 0.000 0.992 377 L CA -0.898 53.993 54.840 0.086 0.000 0.817 377 L CB 1.465 43.577 42.059 0.088 0.000 1.350 377 L HN 0.955 nan 8.230 nan 0.000 0.411 378 C N 0.678 120.024 119.300 0.076 0.000 2.595 378 C HA 0.802 5.261 4.460 -0.003 0.000 0.384 378 C C 0.120 175.176 174.990 0.111 0.000 1.289 378 C CA -0.830 58.239 59.018 0.086 0.000 2.372 378 C CB -0.244 27.543 27.740 0.078 0.000 2.593 378 C HN 0.661 nan 8.230 nan 0.000 0.639 379 I N 1.857 122.498 120.570 0.118 0.000 2.548 379 I HA 0.428 4.596 4.170 -0.003 0.000 0.287 379 I C 0.899 177.098 176.117 0.137 0.000 1.103 379 I CA -0.216 61.161 61.300 0.128 0.000 1.049 379 I CB 1.422 39.493 38.000 0.118 0.000 1.232 379 I HN 1.085 nan 8.210 nan 0.000 0.429 380 G N 3.007 111.896 108.800 0.148 0.000 2.474 380 G HA2 0.343 4.301 3.960 -0.003 0.000 0.233 380 G HA3 0.343 4.301 3.960 -0.003 0.000 0.233 380 G C 1.019 176.020 174.900 0.169 0.000 1.278 380 G CA 0.696 45.890 45.100 0.157 0.000 0.861 380 G HN 1.265 nan 8.290 nan 0.000 0.567 381 G N -0.265 108.666 108.800 0.219 0.000 2.159 381 G HA2 0.249 4.207 3.960 -0.003 0.000 0.256 381 G HA3 0.249 4.207 3.960 -0.003 0.000 0.256 381 G C 1.202 176.241 174.900 0.231 0.000 0.977 381 G CA 0.883 46.175 45.100 0.319 0.000 0.652 381 G HN 2.777 nan 8.290 nan 0.000 0.531 382 G N -1.225 107.676 108.800 0.170 0.000 2.638 382 G HA2 0.112 4.070 3.960 -0.003 0.000 0.269 382 G HA3 0.112 4.070 3.960 -0.003 0.000 0.269 382 G C -0.101 174.857 174.900 0.096 0.000 1.141 382 G CA 0.820 45.992 45.100 0.119 0.000 1.081 382 G HN 1.245 nan 8.290 nan 0.000 0.527 383 M N -0.755 118.906 119.600 0.101 0.000 2.664 383 M HA 0.749 5.228 4.480 -0.003 0.000 0.279 383 M C 0.406 176.760 176.300 0.090 0.000 1.275 383 M CA -0.394 54.960 55.300 0.091 0.000 0.829 383 M CB 2.413 35.073 32.600 0.100 0.000 1.727 383 M HN 0.619 nan 8.290 nan 0.000 0.459 384 G N 0.073 108.924 108.800 0.086 0.000 2.574 384 G HA2 0.729 4.688 3.960 -0.003 0.000 0.299 384 G HA3 0.729 4.688 3.960 -0.003 0.000 0.299 384 G C -2.197 172.771 174.900 0.113 0.000 1.298 384 G CA -0.662 44.493 45.100 0.092 0.000 0.952 384 G HN 0.566 nan 8.290 nan 0.000 0.477 385 V N -0.166 119.826 119.914 0.129 0.000 2.841 385 V HA 0.913 5.031 4.120 -0.003 0.000 0.310 385 V C -0.681 175.509 176.094 0.160 0.000 1.090 385 V CA -0.141 62.260 62.300 0.169 0.000 0.930 385 V CB 1.753 33.690 31.823 0.191 0.000 1.014 385 V HN 1.694 nan 8.190 nan 0.000 0.425 386 A N 6.738 129.668 122.820 0.183 0.000 2.515 386 A HA 0.932 5.250 4.320 -0.003 0.000 0.298 386 A C -1.121 176.583 177.584 0.199 0.000 1.059 386 A CA -0.608 51.529 52.037 0.168 0.000 0.698 386 A CB 2.061 21.145 19.000 0.141 0.000 1.289 386 A HN 1.244 nan 8.150 nan 0.000 0.404 387 M N 1.729 121.429 119.600 0.168 0.000 2.326 387 M HA 0.509 4.988 4.480 -0.003 0.000 0.292 387 M C -1.817 174.551 176.300 0.114 0.000 1.081 387 M CA -0.270 55.128 55.300 0.162 0.000 0.919 387 M CB 1.568 34.257 32.600 0.148 0.000 1.634 387 M HN 0.707 nan 8.290 nan 0.000 0.451 388 C N 5.288 124.617 119.300 0.049 0.000 2.330 388 C HA 0.687 5.145 4.460 -0.003 0.000 0.344 388 C C -0.322 174.700 174.990 0.053 0.000 1.273 388 C CA -0.757 58.271 59.018 0.016 0.000 1.879 388 C CB 0.138 27.649 27.740 -0.382 0.000 2.376 388 C HN 0.598 nan 8.230 nan 0.000 0.534 389 I N 2.965 123.666 120.570 0.218 0.000 2.498 389 I HA 0.460 4.629 4.170 -0.003 0.000 0.290 389 I C -0.093 176.219 176.117 0.324 0.000 1.032 389 I CA -0.247 61.167 61.300 0.191 0.000 1.073 389 I CB 1.522 39.590 38.000 0.112 0.000 1.251 389 I HN 0.739 nan 8.210 nan 0.000 0.426 390 E N 3.745 124.107 120.200 0.269 0.000 2.199 390 E HA 0.426 4.774 4.350 -0.003 0.000 0.269 390 E C -0.332 176.334 176.600 0.111 0.000 0.899 390 E CA -0.493 56.055 56.400 0.247 0.000 0.772 390 E CB 1.709 31.618 29.700 0.347 0.000 1.155 390 E HN 0.667 nan 8.360 nan 0.000 0.408 391 S N 4.725 120.461 115.700 0.060 0.000 2.572 391 S HA 0.190 4.659 4.470 -0.003 0.000 0.279 391 S C 0.466 175.083 174.600 0.029 0.000 1.341 391 S CA -0.639 57.575 58.200 0.024 0.000 1.043 391 S CB 0.400 63.600 63.200 0.000 0.000 0.887 391 S HN 0.428 nan 8.310 nan 0.000 0.516 392 L N 0.000 121.233 121.223 0.016 0.000 2.949 392 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 392 L CA 0.000 54.850 54.840 0.017 0.000 0.813 392 L CB 0.000 42.067 42.059 0.013 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502