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 1h82_1_C DATA FIRST_RESID 5 DATA SEQUENCE PRVIVVGAGM SGISAAKRLS EAGITDLLIL EATDHIGGRM HKTNFAGINV DATA SEQUENCE ELGANWVEGV NGGKMNPIWP IVNSTLKLRN FRSDFDYLAQ NVYKEDGGVY DATA SEQUENCE DEDYVQKRIE LADSVEEMGE KLSATLHASG RDDMSILAMQ RLNEHQPNGP DATA SEQUENCE ATPVDMVVDY YKFDYEFAEP PRVTSLQNTV PLATFSDFGD DVYFVADQRG DATA SEQUENCE YEAVVYYLAG QYLKTDDKSG KIVDPRLQLN KVVREIKYSP GGVTVKTEDN DATA SEQUENCE SVYSADYVMV SASLGVLQSD LIQFKPKLPT WKVRAIYQFD MAVYTKIFLK DATA SEQUENCE FPRKFWPEGK GREFFLYASS RRGYYGVWQE FEKQYPDANV LLVTVTDEES DATA SEQUENCE RRIEQQSDEQ TKAEIMQVLR KMFPGKDVPD ATDILVPRWW SDRFYKGTFS DATA SEQUENCE NWPVGVNRYE YDQLRAPVGR VYFTGEHTSE HYNGYVHGAY LSGIDSAEIL DATA SEQUENCE INcAQKKMcK YH 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.335 177.300 0.058 0.000 1.155 5 P CA 0.000 63.144 63.100 0.073 0.000 0.800 5 P CB 0.000 31.790 31.700 0.150 0.000 0.726 6 R N 0.961 121.502 120.500 0.068 0.000 2.265 6 R HA 0.621 4.961 4.340 0.001 0.000 0.319 6 R C -1.005 175.339 176.300 0.074 0.000 1.006 6 R CA -0.449 55.679 56.100 0.047 0.000 0.880 6 R CB 0.898 31.219 30.300 0.034 0.000 1.077 6 R HN 0.272 nan 8.270 nan 0.000 0.454 7 V N 6.618 126.553 119.914 0.035 0.000 2.540 7 V HA 0.401 4.521 4.120 0.001 0.000 0.302 7 V C 0.043 176.127 176.094 -0.016 0.000 1.035 7 V CA -0.782 61.534 62.300 0.027 0.000 0.873 7 V CB 1.871 33.674 31.823 -0.034 0.000 0.992 7 V HN 0.719 nan 8.190 nan 0.000 0.428 8 I N 4.437 124.996 120.570 -0.018 0.000 2.331 8 I HA 0.424 4.595 4.170 0.001 0.000 0.292 8 I C -0.556 175.519 176.117 -0.071 0.000 0.998 8 I CA -0.652 60.610 61.300 -0.062 0.000 1.267 8 I CB 1.834 39.795 38.000 -0.064 0.000 1.386 8 I HN 0.288 nan 8.210 nan 0.000 0.476 9 V N 7.464 127.326 119.914 -0.088 0.000 2.357 9 V HA 0.233 4.354 4.120 0.001 0.000 0.284 9 V C 0.097 176.134 176.094 -0.094 0.000 1.018 9 V CA -0.709 61.542 62.300 -0.081 0.000 0.841 9 V CB 1.753 33.535 31.823 -0.069 0.000 0.991 9 V HN 0.380 nan 8.190 nan 0.000 0.437 10 V N 4.778 124.640 119.914 -0.086 0.000 2.408 10 V HA 0.752 4.872 4.120 0.001 0.000 0.267 10 V C 0.784 176.831 176.094 -0.079 0.000 1.047 10 V CA 0.575 62.818 62.300 -0.095 0.000 0.937 10 V CB 0.360 32.134 31.823 -0.081 0.000 0.999 10 V HN 1.286 nan 8.190 nan 0.000 0.472 11 G N 4.213 112.950 108.800 -0.106 0.000 3.055 11 G HA2 0.271 4.231 3.960 0.001 0.000 0.686 11 G HA3 0.271 4.231 3.960 0.001 0.000 0.686 11 G C -0.181 174.680 174.900 -0.065 0.000 1.087 11 G CA -0.310 44.734 45.100 -0.094 0.000 0.779 11 G HN 1.552 nan 8.290 nan 0.000 0.599 12 A N 1.776 124.552 122.820 -0.073 0.000 2.965 12 A HA 0.792 5.113 4.320 0.001 0.000 0.304 12 A C 1.313 178.886 177.584 -0.018 0.000 1.214 12 A CA 1.080 53.085 52.037 -0.054 0.000 0.977 12 A CB -0.202 18.745 19.000 -0.089 0.000 1.127 12 A HN 2.154 nan 8.150 nan 0.000 0.572 13 G N -1.117 107.701 108.800 0.029 0.000 2.508 13 G HA2 0.365 4.325 3.960 0.001 0.000 0.278 13 G HA3 0.365 4.325 3.960 0.001 0.000 0.278 13 G C 0.917 175.857 174.900 0.066 0.000 1.389 13 G CA 0.149 45.297 45.100 0.079 0.000 1.050 13 G HN 0.313 nan 8.290 nan 0.000 0.522 14 M N 0.645 120.295 119.600 0.083 0.000 2.073 14 M HA -0.169 4.312 4.480 0.001 0.000 0.258 14 M C 2.713 179.074 176.300 0.101 0.000 1.070 14 M CA 2.855 58.215 55.300 0.099 0.000 1.103 14 M CB -0.771 31.891 32.600 0.104 0.000 1.321 14 M HN 0.589 nan 8.290 nan 0.000 0.405 15 S N -0.796 114.952 115.700 0.080 0.000 2.383 15 S HA -0.015 4.456 4.470 0.001 0.000 0.227 15 S C 2.200 176.808 174.600 0.014 0.000 1.026 15 S CA 1.143 59.368 58.200 0.041 0.000 0.981 15 S CB -1.799 61.418 63.200 0.029 0.000 0.818 15 S HN 0.620 nan 8.310 nan 0.000 0.472 16 G N 2.253 111.066 108.800 0.023 0.000 2.421 16 G HA2 -0.081 3.879 3.960 0.001 0.000 0.216 16 G HA3 -0.081 3.879 3.960 0.001 0.000 0.216 16 G C 1.408 176.320 174.900 0.019 0.000 1.171 16 G CA 1.014 46.115 45.100 0.003 0.000 0.775 16 G HN 0.471 nan 8.290 nan 0.000 0.543 17 I N 1.238 121.840 120.570 0.054 0.000 2.315 17 I HA -0.103 4.067 4.170 0.001 0.000 0.248 17 I C 2.923 179.117 176.117 0.128 0.000 1.117 17 I CA 1.511 62.886 61.300 0.126 0.000 1.404 17 I CB -0.931 37.128 38.000 0.098 0.000 1.071 17 I HN 0.273 nan 8.210 nan 0.000 0.419 18 S N 0.670 116.412 115.700 0.070 0.000 2.368 18 S HA -0.093 4.378 4.470 0.001 0.000 0.224 18 S C 2.252 176.779 174.600 -0.122 0.000 1.029 18 S CA 1.346 59.542 58.200 -0.006 0.000 0.988 18 S CB -0.083 63.090 63.200 -0.044 0.000 0.838 18 S HN 0.443 nan 8.310 nan 0.000 0.462 19 A N 1.501 124.256 122.820 -0.110 0.000 1.877 19 A HA 0.213 4.533 4.320 0.001 0.000 0.216 19 A C 2.492 179.955 177.584 -0.203 0.000 1.186 19 A CA 1.841 53.787 52.037 -0.151 0.000 0.620 19 A CB -1.469 17.460 19.000 -0.117 0.000 0.822 19 A HN 0.794 nan 8.150 nan 0.000 0.443 20 A N -0.190 122.521 122.820 -0.180 0.000 1.978 20 A HA -0.190 4.130 4.320 0.001 0.000 0.220 20 A C 2.104 179.284 177.584 -0.673 0.000 1.170 20 A CA 2.121 53.996 52.037 -0.271 0.000 0.636 20 A CB -0.438 18.522 19.000 -0.068 0.000 0.810 20 A HN 0.607 nan 8.150 nan 0.000 0.448 21 K N -0.687 119.244 120.400 -0.781 0.000 2.097 21 K HA -0.159 4.162 4.320 0.001 0.000 0.205 21 K C 2.210 178.506 176.600 -0.507 0.000 1.050 21 K CA 1.471 57.136 56.287 -1.037 0.000 0.938 21 K CB -0.120 32.149 32.500 -0.386 0.000 0.718 21 K HN 0.272 nan 8.250 nan 0.000 0.442 22 R N 0.838 121.139 120.500 -0.331 0.000 2.115 22 R HA 0.042 4.383 4.340 0.001 0.000 0.226 22 R C 1.942 178.105 176.300 -0.229 0.000 1.100 22 R CA 1.118 57.077 56.100 -0.235 0.000 0.980 22 R CB -0.358 29.823 30.300 -0.199 0.000 0.875 22 R HN 0.262 nan 8.270 nan 0.000 0.445 23 L N -0.542 120.524 121.223 -0.261 0.000 2.027 23 L HA -0.101 4.240 4.340 0.001 0.000 0.206 23 L C 2.417 179.164 176.870 -0.205 0.000 1.074 23 L CA 1.637 56.343 54.840 -0.222 0.000 0.745 23 L CB -0.681 41.247 42.059 -0.219 0.000 0.898 23 L HN 0.281 nan 8.230 nan 0.000 0.433 24 S N -0.071 115.466 115.700 -0.272 0.000 2.370 24 S HA -0.226 4.245 4.470 0.001 0.000 0.226 24 S C 1.767 176.278 174.600 -0.149 0.000 1.033 24 S CA 1.597 59.671 58.200 -0.209 0.000 1.011 24 S CB -0.177 62.836 63.200 -0.311 0.000 0.852 24 S HN 0.457 nan 8.310 nan 0.000 0.457 25 E N 0.454 120.552 120.200 -0.172 0.000 2.268 25 E HA 0.017 4.367 4.350 0.001 0.000 0.195 25 E C 1.873 178.419 176.600 -0.090 0.000 0.995 25 E CA 0.780 57.114 56.400 -0.110 0.000 0.836 25 E CB -0.158 29.480 29.700 -0.105 0.000 0.763 25 E HN 0.607 nan 8.360 nan 0.000 0.491 26 A N 0.269 123.026 122.820 -0.106 0.000 2.251 26 A HA 0.327 4.648 4.320 0.001 0.000 0.209 26 A C 1.686 179.225 177.584 -0.075 0.000 1.187 26 A CA 0.693 52.676 52.037 -0.089 0.000 0.823 26 A CB -0.030 18.904 19.000 -0.108 0.000 0.846 26 A HN 0.315 nan 8.150 nan 0.000 0.486 27 G N -0.859 107.897 108.800 -0.073 0.000 2.179 27 G HA2 -0.188 3.772 3.960 0.001 0.000 0.220 27 G HA3 -0.188 3.772 3.960 0.001 0.000 0.220 27 G C 0.106 174.971 174.900 -0.059 0.000 0.990 27 G CA 0.035 45.102 45.100 -0.054 0.000 0.646 27 G HN 0.452 nan 8.290 nan 0.000 0.517 28 I N 2.940 123.460 120.570 -0.083 0.000 2.278 28 I HA 0.298 4.469 4.170 0.001 0.000 0.296 28 I C 1.700 177.774 176.117 -0.072 0.000 1.121 28 I CA 0.603 61.856 61.300 -0.079 0.000 1.267 28 I CB 0.945 38.880 38.000 -0.107 0.000 1.447 28 I HN 0.252 nan 8.210 nan 0.000 0.509 29 T N -0.785 113.744 114.554 -0.042 0.000 3.001 29 T HA 0.031 4.382 4.350 0.001 0.000 0.251 29 T C 0.774 175.468 174.700 -0.010 0.000 1.040 29 T CA -0.205 61.881 62.100 -0.024 0.000 0.985 29 T CB -0.022 68.842 68.868 -0.007 0.000 1.011 29 T HN 0.360 nan 8.240 nan 0.000 0.509 30 D N 2.039 122.432 120.400 -0.012 0.000 2.551 30 D HA 0.266 4.906 4.640 0.001 0.000 0.223 30 D C -0.397 175.898 176.300 -0.008 0.000 1.144 30 D CA -0.282 53.717 54.000 -0.002 0.000 1.025 30 D CB -0.696 40.107 40.800 0.005 0.000 1.085 30 D HN 0.476 nan 8.370 nan 0.000 0.506 31 L N 2.124 123.341 121.223 -0.011 0.000 2.330 31 L HA 0.570 4.911 4.340 0.001 0.000 0.271 31 L C -0.548 176.306 176.870 -0.026 0.000 1.013 31 L CA -1.303 53.524 54.840 -0.021 0.000 0.816 31 L CB 1.894 43.944 42.059 -0.015 0.000 1.287 31 L HN 0.101 nan 8.230 nan 0.000 0.435 32 L N 3.418 124.609 121.223 -0.054 0.000 2.491 32 L HA 0.535 4.876 4.340 0.001 0.000 0.267 32 L C -1.061 175.736 176.870 -0.121 0.000 0.971 32 L CA 0.004 54.786 54.840 -0.097 0.000 0.857 32 L CB 1.445 43.419 42.059 -0.141 0.000 1.226 32 L HN 0.381 nan 8.230 nan 0.000 0.408 33 I N 6.180 126.686 120.570 -0.107 0.000 2.312 33 I HA 0.348 4.519 4.170 0.001 0.000 0.290 33 I C -0.625 175.400 176.117 -0.154 0.000 1.008 33 I CA -0.405 60.830 61.300 -0.108 0.000 1.226 33 I CB 1.050 39.014 38.000 -0.059 0.000 1.371 33 I HN 0.441 nan 8.210 nan 0.000 0.468 34 L N 6.333 127.446 121.223 -0.183 0.000 2.280 34 L HA 0.458 4.799 4.340 0.001 0.000 0.287 34 L C -0.215 176.543 176.870 -0.187 0.000 1.023 34 L CA -0.498 54.216 54.840 -0.210 0.000 0.819 34 L CB 1.328 43.234 42.059 -0.255 0.000 1.212 34 L HN 0.519 nan 8.230 nan 0.000 0.420 35 E N 2.382 122.466 120.200 -0.193 0.000 2.158 35 E HA 0.502 4.853 4.350 0.001 0.000 0.271 35 E C 0.361 176.778 176.600 -0.305 0.000 0.911 35 E CA -0.298 55.963 56.400 -0.232 0.000 0.767 35 E CB 2.061 31.638 29.700 -0.204 0.000 1.120 35 E HN 0.562 nan 8.360 nan 0.000 0.405 36 A N 3.566 126.112 122.820 -0.457 0.000 1.902 36 A HA -0.043 4.278 4.320 0.001 0.000 0.217 36 A C 1.352 178.589 177.584 -0.579 0.000 1.181 36 A CA 1.845 53.460 52.037 -0.702 0.000 0.623 36 A CB -1.109 16.985 19.000 -1.511 0.000 0.818 36 A HN 0.744 nan 8.150 nan 0.000 0.443 37 T N -1.808 112.454 114.554 -0.487 0.000 2.770 37 T HA 0.334 4.684 4.350 0.001 0.000 0.281 37 T C 0.384 174.957 174.700 -0.211 0.000 0.981 37 T CA 0.224 62.155 62.100 -0.281 0.000 0.955 37 T CB 0.757 69.427 68.868 -0.330 0.000 1.060 37 T HN 0.353 nan 8.240 nan 0.000 0.531 38 D N -0.744 119.619 120.400 -0.062 0.000 2.325 38 D HA 0.059 4.699 4.640 0.001 0.000 0.234 38 D C 0.645 177.002 176.300 0.095 0.000 1.122 38 D CA -0.113 53.911 54.000 0.039 0.000 0.850 38 D CB -0.606 40.271 40.800 0.128 0.000 0.921 38 D HN 0.845 nan 8.370 nan 0.000 0.513 39 H N -1.614 117.479 119.070 0.038 0.000 2.981 39 H HA 0.383 4.940 4.556 0.001 0.000 0.327 39 H C -0.390 174.956 175.328 0.029 0.000 1.342 39 H CA -1.182 54.914 56.048 0.080 0.000 1.123 39 H CB 0.460 30.323 29.762 0.168 0.000 1.851 39 H HN 0.011 nan 8.280 nan 0.000 0.531 40 I N -2.470 118.141 120.570 0.068 0.000 2.918 40 I HA 0.662 4.833 4.170 0.001 0.000 0.316 40 I C 1.102 177.287 176.117 0.114 0.000 1.001 40 I CA 0.121 61.379 61.300 -0.070 0.000 1.142 40 I CB 1.489 39.321 38.000 -0.281 0.000 1.356 40 I HN 0.957 nan 8.210 nan 0.000 0.524 41 G N 1.121 109.956 108.800 0.058 0.000 2.284 41 G HA2 -0.021 3.939 3.960 0.001 0.000 0.216 41 G HA3 -0.021 3.939 3.960 0.001 0.000 0.216 41 G C 1.011 176.046 174.900 0.226 0.000 1.009 41 G CA 0.167 45.368 45.100 0.169 0.000 0.625 41 G HN 2.098 nan 8.290 nan 0.000 0.501 42 G N 0.510 109.476 108.800 0.277 0.000 2.629 42 G HA2 -0.397 3.563 3.960 0.001 0.000 0.313 42 G HA3 -0.397 3.563 3.960 0.001 0.000 0.313 42 G C 0.919 176.027 174.900 0.346 0.000 1.217 42 G CA 1.416 46.750 45.100 0.391 0.000 0.994 42 G HN 1.185 nan 8.290 nan 0.000 0.549 43 R N 0.306 120.930 120.500 0.207 0.000 2.357 43 R HA 0.184 4.524 4.340 0.001 0.000 0.202 43 R C 0.871 177.200 176.300 0.048 0.000 1.047 43 R CA 0.589 56.652 56.100 -0.061 0.000 1.034 43 R CB -0.171 30.010 30.300 -0.198 0.000 0.875 43 R HN 0.431 nan 8.270 nan 0.000 0.473 44 M N 0.280 119.969 119.600 0.149 0.000 2.055 44 M HA 0.187 4.667 4.480 0.001 0.000 0.346 44 M C -1.067 175.429 176.300 0.327 0.000 1.074 44 M CA -0.344 55.037 55.300 0.134 0.000 1.009 44 M CB 1.361 33.955 32.600 -0.011 0.000 1.423 44 M HN -0.079 nan 8.290 nan 0.000 0.410 45 H N 2.856 122.056 119.070 0.216 0.000 3.099 45 H HA 0.397 4.954 4.556 0.001 0.000 0.342 45 H C -1.472 173.943 175.328 0.145 0.000 1.054 45 H CA -0.943 55.222 56.048 0.194 0.000 1.328 45 H CB 1.458 31.362 29.762 0.238 0.000 1.876 45 H HN 0.603 nan 8.280 nan 0.000 0.495 46 K N 2.477 122.600 120.400 -0.461 0.000 2.139 46 K HA 0.741 5.061 4.320 0.001 0.000 0.243 46 K C -0.858 175.464 176.600 -0.462 0.000 0.983 46 K CA -0.844 55.251 56.287 -0.321 0.000 0.890 46 K CB 2.284 34.675 32.500 -0.183 0.000 1.090 46 K HN 0.426 nan 8.250 nan 0.000 0.445 47 T N -0.171 114.221 114.554 -0.269 0.000 2.889 47 T HA 0.168 4.519 4.350 0.001 0.000 0.315 47 T C -1.592 173.010 174.700 -0.163 0.000 1.291 47 T CA -0.908 61.066 62.100 -0.210 0.000 1.028 47 T CB 1.310 70.093 68.868 -0.142 0.000 1.235 47 T HN 0.748 nan 8.240 nan 0.000 0.491 48 N N 2.517 121.151 118.700 -0.109 0.000 2.497 48 N HA 0.360 5.100 4.740 0.001 0.000 0.271 48 N C -1.451 174.047 175.510 -0.020 0.000 1.142 48 N CA 0.122 53.117 53.050 -0.091 0.000 0.965 48 N CB 0.482 38.922 38.487 -0.077 0.000 1.077 48 N HN 0.515 nan 8.380 nan 0.000 0.462 49 F N 2.718 122.522 119.950 -0.244 0.000 2.588 49 F HA 0.455 4.983 4.527 0.001 0.000 0.318 49 F C 0.016 175.698 175.800 -0.197 0.000 1.155 49 F CA -0.126 57.739 58.000 -0.225 0.000 0.967 49 F CB 0.961 39.763 39.000 -0.330 0.000 1.236 49 F HN 0.665 nan 8.300 nan 0.000 0.455 50 A N 3.745 126.116 122.820 -0.749 0.000 2.791 50 A HA 0.166 4.486 4.320 0.001 0.000 0.292 50 A C 1.612 179.021 177.584 -0.293 0.000 1.487 50 A CA 1.466 53.145 52.037 -0.597 0.000 0.760 50 A CB -2.249 16.346 19.000 -0.675 0.000 1.031 50 A HN 2.797 nan 8.150 nan 0.000 0.503 51 G N -2.106 106.561 108.800 -0.221 0.000 2.187 51 G HA2 -0.124 3.837 3.960 0.001 0.000 0.261 51 G HA3 -0.124 3.837 3.960 0.001 0.000 0.261 51 G C 0.311 175.128 174.900 -0.139 0.000 1.000 51 G CA 1.154 46.167 45.100 -0.145 0.000 0.718 51 G HN 2.520 nan 8.290 nan 0.000 0.519 52 I N -4.617 115.844 120.570 -0.181 0.000 3.074 52 I HA 0.684 4.854 4.170 0.001 0.000 0.310 52 I C -0.842 175.141 176.117 -0.222 0.000 1.153 52 I CA -1.734 59.441 61.300 -0.208 0.000 0.993 52 I CB 1.815 39.605 38.000 -0.350 0.000 1.237 52 I HN -0.168 nan 8.210 nan 0.000 0.443 53 N N 2.655 121.229 118.700 -0.210 0.000 2.422 53 N HA 0.548 5.288 4.740 0.001 0.000 0.266 53 N C -0.582 174.770 175.510 -0.264 0.000 1.007 53 N CA -0.307 52.626 53.050 -0.195 0.000 0.941 53 N CB 1.899 40.313 38.487 -0.122 0.000 1.115 53 N HN 0.613 nan 8.380 nan 0.000 0.492 54 V N -0.603 119.111 119.914 -0.335 0.000 3.019 54 V HA 0.592 4.712 4.120 0.001 0.000 0.317 54 V C 0.048 176.007 176.094 -0.225 0.000 1.094 54 V CA -0.914 61.147 62.300 -0.399 0.000 1.000 54 V CB 2.211 33.471 31.823 -0.938 0.000 1.060 54 V HN 0.308 nan 8.190 nan 0.000 0.443 55 E N 1.984 122.161 120.200 -0.039 0.000 2.194 55 E HA 0.387 4.737 4.350 0.001 0.000 0.284 55 E C 0.462 177.219 176.600 0.263 0.000 1.035 55 E CA -0.139 56.326 56.400 0.108 0.000 0.836 55 E CB 1.789 31.577 29.700 0.146 0.000 1.070 55 E HN 0.718 nan 8.360 nan 0.000 0.401 56 L N 1.440 122.828 121.223 0.276 0.000 2.341 56 L HA 0.055 4.396 4.340 0.001 0.000 0.214 56 L C 1.400 178.700 176.870 0.716 0.000 1.115 56 L CA 0.893 56.016 54.840 0.471 0.000 0.820 56 L CB 0.061 42.352 42.059 0.386 0.000 0.944 56 L HN 0.504 nan 8.230 nan 0.000 0.452 57 G N -1.045 108.080 108.800 0.541 0.000 3.407 57 G HA2 0.572 4.533 3.960 0.001 0.000 0.187 57 G HA3 0.572 4.533 3.960 0.001 0.000 0.187 57 G C -0.466 174.583 174.900 0.248 0.000 1.262 57 G CA 0.141 45.426 45.100 0.308 0.000 0.808 57 G HN 0.128 nan 8.290 nan 0.000 0.687 58 A N -0.660 122.251 122.820 0.151 0.000 2.555 58 A HA 0.359 4.680 4.320 0.001 0.000 0.233 58 A C 0.624 178.437 177.584 0.382 0.000 1.060 58 A CA 1.138 53.307 52.037 0.220 0.000 0.759 58 A CB 0.016 19.042 19.000 0.044 0.000 0.995 58 A HN 0.747 nan 8.150 nan 0.000 0.506 59 N N -0.536 118.390 118.700 0.377 0.000 2.066 59 N HA 0.114 4.855 4.740 0.001 0.000 0.232 59 N C -0.583 174.710 175.510 -0.361 0.000 1.316 59 N CA -0.297 52.693 53.050 -0.100 0.000 0.847 59 N CB 0.335 38.523 38.487 -0.498 0.000 1.165 59 N HN 0.757 nan 8.380 nan 0.000 0.471 60 W N 1.608 122.964 121.300 0.094 0.000 2.639 60 W HA 0.543 5.203 4.660 0.001 0.000 0.347 60 W C -0.656 175.983 176.519 0.200 0.000 1.067 60 W CA -0.540 56.857 57.345 0.087 0.000 1.218 60 W CB 1.405 30.989 29.460 0.206 0.000 1.393 60 W HN -0.403 nan 8.180 nan 0.000 0.557 61 V N 2.551 122.708 119.914 0.405 0.000 2.348 61 V HA 0.125 4.246 4.120 0.001 0.000 0.270 61 V C -0.035 176.251 176.094 0.321 0.000 1.037 61 V CA -0.402 62.127 62.300 0.381 0.000 0.872 61 V CB 0.738 32.768 31.823 0.345 0.000 1.002 61 V HN 0.379 nan 8.190 nan 0.000 0.464 62 E N 3.429 123.793 120.200 0.273 0.000 2.175 62 E HA 0.629 4.980 4.350 0.001 0.000 0.278 62 E C 0.454 176.963 176.600 -0.151 0.000 0.969 62 E CA -0.346 56.139 56.400 0.142 0.000 0.796 62 E CB 1.861 31.670 29.700 0.182 0.000 1.104 62 E HN 0.937 nan 8.360 nan 0.000 0.395 63 G N 1.287 110.040 108.800 -0.079 0.000 2.894 63 G HA2 -0.098 3.862 3.960 0.001 0.000 0.263 63 G HA3 -0.098 3.862 3.960 0.001 0.000 0.263 63 G C -0.653 174.155 174.900 -0.154 0.000 1.013 63 G CA -0.517 44.489 45.100 -0.156 0.000 1.226 63 G HN 0.338 nan 8.290 nan 0.000 0.563 64 V N 2.369 122.226 119.914 -0.095 0.000 3.049 64 V HA 0.746 4.867 4.120 0.001 0.000 0.309 64 V C 0.742 176.774 176.094 -0.104 0.000 1.148 64 V CA -0.252 61.882 62.300 -0.277 0.000 0.990 64 V CB 2.044 33.487 31.823 -0.633 0.000 1.039 64 V HN 0.936 nan 8.190 nan 0.000 0.430 65 N N 0.301 118.929 118.700 -0.121 0.000 2.948 65 N HA -0.134 4.607 4.740 0.001 0.000 0.239 65 N C 0.397 175.923 175.510 0.027 0.000 0.954 65 N CA 1.300 54.344 53.050 -0.011 0.000 0.941 65 N CB -1.043 37.466 38.487 0.037 0.000 1.101 65 N HN 1.059 nan 8.380 nan 0.000 0.579 66 G N -0.654 108.168 108.800 0.037 0.000 2.543 66 G HA2 0.525 4.486 3.960 0.001 0.000 0.267 66 G HA3 0.525 4.486 3.960 0.001 0.000 0.267 66 G C 1.174 176.108 174.900 0.056 0.000 1.406 66 G CA 0.185 45.318 45.100 0.053 0.000 1.048 66 G HN 0.154 nan 8.290 nan 0.000 0.548 67 G N -1.125 107.703 108.800 0.047 0.000 2.422 67 G HA2 0.050 4.010 3.960 0.001 0.000 0.218 67 G HA3 0.050 4.010 3.960 0.001 0.000 0.218 67 G C 0.811 175.751 174.900 0.067 0.000 1.140 67 G CA 0.613 45.738 45.100 0.042 0.000 0.775 67 G HN 0.452 nan 8.290 nan 0.000 0.545 68 K N -0.804 119.664 120.400 0.112 0.000 2.295 68 K HA 0.550 4.870 4.320 0.001 0.000 0.239 68 K C -1.122 175.632 176.600 0.257 0.000 0.991 68 K CA -1.073 55.323 56.287 0.182 0.000 0.845 68 K CB 2.080 34.717 32.500 0.228 0.000 1.197 68 K HN 0.046 nan 8.250 nan 0.000 0.441 69 M N 2.517 122.221 119.600 0.173 0.000 2.144 69 M HA 0.151 4.631 4.480 0.001 0.000 0.356 69 M C -0.455 175.693 176.300 -0.254 0.000 1.217 69 M CA -0.436 54.882 55.300 0.030 0.000 1.087 69 M CB 0.547 33.166 32.600 0.032 0.000 1.609 69 M HN 0.388 nan 8.290 nan 0.000 0.467 70 N N 6.892 125.218 118.700 -0.623 0.000 2.452 70 N HA 0.159 4.900 4.740 0.001 0.000 0.266 70 N C -2.031 173.155 175.510 -0.541 0.000 1.175 70 N CA -1.464 50.809 53.050 -1.294 0.000 0.945 70 N CB 1.033 38.870 38.487 -1.083 0.000 1.063 70 N HN 0.462 nan 8.380 nan 0.000 0.472 71 P HA -0.130 nan 4.420 nan 0.000 0.221 71 P C 1.369 178.522 177.300 -0.245 0.000 1.145 71 P CA 0.798 63.771 63.100 -0.211 0.000 0.795 71 P CB 0.409 32.080 31.700 -0.048 0.000 0.775 72 I N -1.848 118.579 120.570 -0.238 0.000 2.500 72 I HA -0.114 4.057 4.170 0.001 0.000 0.252 72 I C 2.519 178.637 176.117 0.001 0.000 1.142 72 I CA 0.563 61.784 61.300 -0.133 0.000 1.451 72 I CB -1.513 36.495 38.000 0.014 0.000 1.093 72 I HN 0.111 nan 8.210 nan 0.000 0.430 73 W N 3.649 124.814 121.300 -0.224 0.000 2.317 73 W HA -0.206 4.454 4.660 0.001 0.000 0.318 73 W C -0.733 175.680 176.519 -0.177 0.000 1.227 73 W CA 1.614 58.840 57.345 -0.199 0.000 1.269 73 W CB -1.236 28.083 29.460 -0.234 0.000 1.155 73 W HN 0.066 nan 8.180 nan 0.000 0.484 74 P HA -0.178 nan 4.420 nan 0.000 0.218 74 P C 1.607 178.704 177.300 -0.340 0.000 1.149 74 P CA 1.957 64.853 63.100 -0.340 0.000 0.817 74 P CB -0.338 31.264 31.700 -0.163 0.000 0.785 75 I N -1.531 118.887 120.570 -0.253 0.000 2.252 75 I HA -0.179 3.991 4.170 0.001 0.000 0.245 75 I C 2.164 178.092 176.117 -0.316 0.000 1.102 75 I CA 1.265 62.404 61.300 -0.269 0.000 1.385 75 I CB -0.695 37.200 38.000 -0.174 0.000 1.064 75 I HN -0.154 nan 8.210 nan 0.000 0.414 76 V N 0.942 120.673 119.914 -0.305 0.000 2.283 76 V HA -0.227 3.893 4.120 0.001 0.000 0.243 76 V C 2.067 177.848 176.094 -0.521 0.000 1.039 76 V CA 2.131 64.237 62.300 -0.324 0.000 1.016 76 V CB -0.675 31.031 31.823 -0.194 0.000 0.650 76 V HN 0.413 nan 8.190 nan 0.000 0.449 77 N N -0.994 117.159 118.700 -0.912 0.000 2.463 77 N HA -0.036 4.704 4.740 0.001 0.000 0.181 77 N C 1.559 176.715 175.510 -0.589 0.000 1.078 77 N CA 1.154 53.612 53.050 -0.985 0.000 0.902 77 N CB 0.347 37.767 38.487 -1.780 0.000 0.970 77 N HN 0.404 nan 8.380 nan 0.000 0.451 78 S N -2.673 112.737 115.700 -0.483 0.000 3.171 78 S HA 0.109 4.579 4.470 0.001 0.000 0.258 78 S C 1.530 175.972 174.600 -0.263 0.000 1.083 78 S CA 0.037 58.044 58.200 -0.322 0.000 0.801 78 S CB 0.089 63.125 63.200 -0.273 0.000 0.831 78 S HN 0.203 nan 8.310 nan 0.000 0.462 79 T N 3.186 117.562 114.554 -0.296 0.000 2.770 79 T HA 0.192 4.542 4.350 0.001 0.000 0.263 79 T C 1.606 176.124 174.700 -0.303 0.000 1.039 79 T CA 0.970 62.891 62.100 -0.299 0.000 1.142 79 T CB -0.248 68.369 68.868 -0.418 0.000 0.868 79 T HN 0.174 nan 8.240 nan 0.000 0.435 80 L N -0.245 120.783 121.223 -0.324 0.000 2.416 80 L HA 0.290 4.631 4.340 0.001 0.000 0.216 80 L C 0.608 177.364 176.870 -0.189 0.000 1.098 80 L CA 0.117 54.810 54.840 -0.246 0.000 0.840 80 L CB -0.280 41.644 42.059 -0.225 0.000 0.981 80 L HN 0.168 nan 8.230 nan 0.000 0.462 81 K N 1.401 121.665 120.400 -0.227 0.000 3.244 81 K HA -0.154 4.166 4.320 0.001 0.000 0.270 81 K C -0.421 176.085 176.600 -0.157 0.000 1.016 81 K CA 0.169 56.335 56.287 -0.202 0.000 0.754 81 K CB -1.514 30.894 32.500 -0.153 0.000 1.326 81 K HN 0.241 nan 8.250 nan 0.000 0.465 82 L N 0.739 121.865 121.223 -0.161 0.000 2.426 82 L HA 0.168 4.508 4.340 0.001 0.000 0.271 82 L C 1.168 177.985 176.870 -0.088 0.000 1.169 82 L CA -0.317 54.465 54.840 -0.097 0.000 0.836 82 L CB 0.590 42.600 42.059 -0.082 0.000 1.112 82 L HN 0.263 nan 8.230 nan 0.000 0.465 83 R N 3.064 123.540 120.500 -0.039 0.000 2.489 83 R HA 0.101 4.441 4.340 0.001 0.000 0.287 83 R C -0.652 175.657 176.300 0.014 0.000 1.053 83 R CA 0.093 56.172 56.100 -0.034 0.000 1.036 83 R CB 0.245 30.567 30.300 0.036 0.000 0.966 83 R HN 0.892 nan 8.270 nan 0.000 0.432 84 N N 1.992 120.648 118.700 -0.074 0.000 2.825 84 N HA 0.416 5.157 4.740 0.001 0.000 0.253 84 N C -1.774 173.691 175.510 -0.076 0.000 1.426 84 N CA -0.839 52.284 53.050 0.122 0.000 0.851 84 N CB 1.030 39.671 38.487 0.256 0.000 1.470 84 N HN 0.258 nan 8.380 nan 0.000 0.517 85 F N -0.803 119.350 119.950 0.338 0.000 2.557 85 F HA 0.487 5.014 4.527 0.001 0.000 0.316 85 F C 0.324 176.235 175.800 0.186 0.000 1.141 85 F CA -0.781 57.372 58.000 0.254 0.000 0.922 85 F CB 2.123 41.197 39.000 0.122 0.000 1.194 85 F HN 0.461 nan 8.300 nan 0.000 0.443 86 R N 1.619 122.177 120.500 0.097 0.000 2.489 86 R HA 0.375 4.716 4.340 0.001 0.000 0.287 86 R C -0.469 175.819 176.300 -0.020 0.000 1.053 86 R CA 0.062 55.910 56.100 -0.420 0.000 1.036 86 R CB 0.556 30.550 30.300 -0.510 0.000 0.966 86 R HN 0.703 nan 8.270 nan 0.000 0.432 87 S N 3.068 118.808 115.700 0.066 0.000 2.523 87 S HA 0.057 4.528 4.470 0.001 0.000 0.275 87 S C -0.573 173.937 174.600 -0.149 0.000 1.281 87 S CA -0.490 57.779 58.200 0.114 0.000 1.050 87 S CB 1.091 64.459 63.200 0.281 0.000 0.937 87 S HN 0.554 nan 8.310 nan 0.000 0.492 88 D N 1.459 121.774 120.400 -0.142 0.000 2.408 88 D HA 0.298 4.938 4.640 0.001 0.000 0.243 88 D C -0.693 175.488 176.300 -0.199 0.000 1.075 88 D CA -0.680 53.267 54.000 -0.087 0.000 0.832 88 D CB 0.583 41.440 40.800 0.094 0.000 1.162 88 D HN 0.392 nan 8.370 nan 0.000 0.515 89 F N 1.391 121.395 119.950 0.090 0.000 2.641 89 F HA 0.150 4.678 4.527 0.001 0.000 0.302 89 F C 1.622 177.426 175.800 0.006 0.000 1.098 89 F CA -0.488 57.525 58.000 0.021 0.000 1.318 89 F CB 0.562 39.515 39.000 -0.077 0.000 1.035 89 F HN 0.249 nan 8.300 nan 0.000 0.551 90 D N -0.386 120.082 120.400 0.113 0.000 2.263 90 D HA -0.184 4.456 4.640 0.001 0.000 0.208 90 D C 1.230 177.314 176.300 -0.361 0.000 0.971 90 D CA 1.482 55.398 54.000 -0.142 0.000 0.867 90 D CB -0.186 40.439 40.800 -0.291 0.000 0.929 90 D HN 0.354 nan 8.370 nan 0.000 0.492 91 Y N 0.111 120.450 120.300 0.065 0.000 2.468 91 Y HA 0.236 4.786 4.550 0.001 0.000 0.268 91 Y C 2.005 177.938 175.900 0.054 0.000 1.177 91 Y CA -0.268 57.865 58.100 0.054 0.000 1.265 91 Y CB -0.207 38.290 38.460 0.062 0.000 1.103 91 Y HN -0.113 nan 8.280 nan 0.000 0.522 92 L N -0.233 121.064 121.223 0.125 0.000 2.081 92 L HA -0.320 4.020 4.340 0.001 0.000 0.212 92 L C 2.577 179.464 176.870 0.028 0.000 1.080 92 L CA 1.376 56.253 54.840 0.063 0.000 0.754 92 L CB -0.601 41.395 42.059 -0.106 0.000 0.893 92 L HN 0.345 nan 8.230 nan 0.000 0.433 93 A N -0.877 121.937 122.820 -0.010 0.000 2.076 93 A HA -0.238 4.082 4.320 0.001 0.000 0.220 93 A C 2.089 179.681 177.584 0.014 0.000 1.160 93 A CA 1.480 53.500 52.037 -0.027 0.000 0.653 93 A CB -0.356 18.616 19.000 -0.047 0.000 0.801 93 A HN 0.561 nan 8.150 nan 0.000 0.455 94 Q N -0.782 119.053 119.800 0.059 0.000 2.360 94 Q HA 0.105 4.446 4.340 0.001 0.000 0.202 94 Q C -0.174 175.844 176.000 0.029 0.000 0.915 94 Q CA 0.079 55.918 55.803 0.060 0.000 0.943 94 Q CB 0.275 29.085 28.738 0.121 0.000 1.064 94 Q HN 0.589 nan 8.270 nan 0.000 0.511 95 N N 0.248 118.985 118.700 0.061 0.000 2.571 95 N HA 0.146 4.887 4.740 0.001 0.000 0.298 95 N C -1.316 174.280 175.510 0.142 0.000 1.671 95 N CA 0.124 53.230 53.050 0.094 0.000 0.900 95 N CB 1.914 40.569 38.487 0.280 0.000 1.365 95 N HN -0.111 nan 8.380 nan 0.000 0.493 96 V N 1.890 121.818 119.914 0.023 0.000 2.347 96 V HA 0.353 4.474 4.120 0.001 0.000 0.280 96 V C -0.534 175.622 176.094 0.102 0.000 1.021 96 V CA -0.557 61.834 62.300 0.153 0.000 0.847 96 V CB 0.404 32.285 31.823 0.096 0.000 0.990 96 V HN 0.136 nan 8.190 nan 0.000 0.444 97 Y N 3.380 123.829 120.300 0.248 0.000 2.308 97 Y HA 0.426 4.976 4.550 0.001 0.000 0.329 97 Y C 0.911 176.901 175.900 0.149 0.000 1.111 97 Y CA -0.626 57.563 58.100 0.148 0.000 1.179 97 Y CB 1.036 39.552 38.460 0.092 0.000 1.201 97 Y HN 0.502 nan 8.280 nan 0.000 0.483 98 K N 1.493 121.900 120.400 0.011 0.000 2.219 98 K HA 0.005 4.325 4.320 0.001 0.000 0.258 98 K C 1.047 177.674 176.600 0.045 0.000 1.008 98 K CA -0.384 55.830 56.287 -0.123 0.000 0.928 98 K CB 0.772 33.024 32.500 -0.415 0.000 0.983 98 K HN 0.793 nan 8.250 nan 0.000 0.484 99 E N 1.324 121.499 120.200 -0.041 0.000 2.097 99 E HA -0.242 4.108 4.350 0.001 0.000 0.196 99 E C 0.244 176.971 176.600 0.212 0.000 1.000 99 E CA 1.509 57.908 56.400 -0.001 0.000 0.804 99 E CB 0.217 29.902 29.700 -0.025 0.000 0.740 99 E HN 0.441 nan 8.360 nan 0.000 0.454 100 D N -0.607 119.847 120.400 0.090 0.000 2.342 100 D HA 0.180 4.820 4.640 0.001 0.000 0.221 100 D C 0.162 176.483 176.300 0.035 0.000 1.101 100 D CA 0.805 54.845 54.000 0.066 0.000 0.837 100 D CB 0.808 41.627 40.800 0.032 0.000 0.938 100 D HN 0.280 nan 8.370 nan 0.000 0.508 101 G N -0.140 108.690 108.800 0.050 0.000 2.770 101 G HA2 0.397 4.357 3.960 0.001 0.000 0.686 101 G HA3 0.397 4.357 3.960 0.001 0.000 0.686 101 G C 0.139 175.030 174.900 -0.016 0.000 1.180 101 G CA -0.426 44.682 45.100 0.014 0.000 0.767 101 G HN 0.574 nan 8.290 nan 0.000 0.646 102 G N -1.175 107.644 108.800 0.032 0.000 2.733 102 G HA2 0.433 4.394 3.960 0.001 0.000 0.686 102 G HA3 0.433 4.394 3.960 0.001 0.000 0.686 102 G C 0.376 175.149 174.900 -0.211 0.000 1.373 102 G CA 0.273 45.346 45.100 -0.046 0.000 0.838 102 G HN 2.435 nan 8.290 nan 0.000 0.588 103 V N -0.654 119.047 119.914 -0.354 0.000 3.036 103 V HA 0.788 4.908 4.120 0.001 0.000 0.308 103 V C 0.721 176.704 176.094 -0.186 0.000 1.070 103 V CA -1.222 60.829 62.300 -0.413 0.000 1.056 103 V CB 1.047 32.593 31.823 -0.462 0.000 1.084 103 V HN 0.867 nan 8.190 nan 0.000 0.471 104 Y N 0.093 120.333 120.300 -0.101 0.000 2.295 104 Y HA 0.340 4.890 4.550 0.001 0.000 0.331 104 Y C 0.842 176.751 175.900 0.015 0.000 1.311 104 Y CA 0.382 58.487 58.100 0.009 0.000 1.430 104 Y CB 0.412 38.930 38.460 0.096 0.000 1.339 104 Y HN 0.917 nan 8.280 nan 0.000 0.552 105 D N 1.057 121.617 120.400 0.266 0.000 2.450 105 D HA -0.082 4.559 4.640 0.001 0.000 0.247 105 D C 1.024 177.426 176.300 0.170 0.000 1.162 105 D CA 0.387 54.490 54.000 0.172 0.000 0.879 105 D CB 0.686 41.578 40.800 0.153 0.000 1.163 105 D HN 0.666 nan 8.370 nan 0.000 0.472 106 E N 2.581 122.836 120.200 0.092 0.000 2.085 106 E HA -0.257 4.093 4.350 0.001 0.000 0.194 106 E C 0.689 177.316 176.600 0.044 0.000 0.994 106 E CA 1.348 57.780 56.400 0.054 0.000 0.801 106 E CB 0.192 29.916 29.700 0.040 0.000 0.743 106 E HN 0.588 nan 8.360 nan 0.000 0.453 107 D N -0.389 120.052 120.400 0.068 0.000 2.144 107 D HA -0.165 4.475 4.640 0.001 0.000 0.200 107 D C 1.711 178.067 176.300 0.093 0.000 0.978 107 D CA 0.797 54.833 54.000 0.060 0.000 0.833 107 D CB -0.416 40.422 40.800 0.063 0.000 0.961 107 D HN 0.308 nan 8.370 nan 0.000 0.470 108 Y N 2.161 122.461 120.300 0.001 0.000 2.145 108 Y HA -0.203 4.348 4.550 0.001 0.000 0.286 108 Y C 2.167 178.042 175.900 -0.042 0.000 1.145 108 Y CA 0.872 58.965 58.100 -0.011 0.000 1.148 108 Y CB -0.607 37.860 38.460 0.013 0.000 0.981 108 Y HN -0.219 nan 8.280 nan 0.000 0.507 109 V N 0.648 120.417 119.914 -0.242 0.000 2.295 109 V HA -0.313 3.807 4.120 0.001 0.000 0.246 109 V C 2.397 178.332 176.094 -0.265 0.000 1.049 109 V CA 2.191 64.254 62.300 -0.395 0.000 1.024 109 V CB -0.954 30.744 31.823 -0.208 0.000 0.648 109 V HN 0.350 nan 8.190 nan 0.000 0.447 110 Q N 0.529 120.245 119.800 -0.140 0.000 2.181 110 Q HA -0.221 4.120 4.340 0.001 0.000 0.205 110 Q C 2.093 178.028 176.000 -0.108 0.000 0.980 110 Q CA 1.841 57.581 55.803 -0.104 0.000 0.862 110 Q CB -0.327 28.374 28.738 -0.061 0.000 0.905 110 Q HN 0.616 nan 8.270 nan 0.000 0.429 111 K N -0.755 119.579 120.400 -0.111 0.000 2.057 111 K HA -0.052 4.268 4.320 0.001 0.000 0.206 111 K C 2.103 178.630 176.600 -0.122 0.000 1.050 111 K CA 1.030 57.268 56.287 -0.082 0.000 0.935 111 K CB -0.012 32.474 32.500 -0.023 0.000 0.715 111 K HN 0.079 nan 8.250 nan 0.000 0.439 112 R N 0.809 121.168 120.500 -0.235 0.000 2.096 112 R HA -0.049 4.291 4.340 0.001 0.000 0.235 112 R C 2.251 178.467 176.300 -0.140 0.000 1.127 112 R CA 1.168 57.133 56.100 -0.225 0.000 0.968 112 R CB -0.550 29.508 30.300 -0.403 0.000 0.861 112 R HN 0.290 nan 8.270 nan 0.000 0.440 113 I N 0.875 121.362 120.570 -0.140 0.000 2.252 113 I HA -0.229 3.942 4.170 0.001 0.000 0.245 113 I C 2.014 178.094 176.117 -0.062 0.000 1.102 113 I CA 1.338 62.587 61.300 -0.086 0.000 1.385 113 I CB -0.283 37.666 38.000 -0.086 0.000 1.064 113 I HN 0.195 nan 8.210 nan 0.000 0.414 114 E N 0.494 120.655 120.200 -0.065 0.000 2.110 114 E HA -0.212 4.138 4.350 0.001 0.000 0.193 114 E C 2.174 178.752 176.600 -0.036 0.000 0.988 114 E CA 0.797 57.169 56.400 -0.047 0.000 0.804 114 E CB -0.043 29.630 29.700 -0.044 0.000 0.745 114 E HN 0.285 nan 8.360 nan 0.000 0.458 115 L N 0.940 122.140 121.223 -0.038 0.000 2.017 115 L HA -0.128 4.213 4.340 0.001 0.000 0.208 115 L C 2.265 179.130 176.870 -0.009 0.000 1.073 115 L CA 2.054 56.879 54.840 -0.024 0.000 0.745 115 L CB -1.187 40.854 42.059 -0.030 0.000 0.894 115 L HN 0.071 nan 8.230 nan 0.000 0.432 116 A N -0.691 122.125 122.820 -0.007 0.000 1.933 116 A HA -0.205 4.116 4.320 0.001 0.000 0.218 116 A C 1.912 179.511 177.584 0.025 0.000 1.175 116 A CA 1.702 53.755 52.037 0.027 0.000 0.628 116 A CB -0.523 18.494 19.000 0.029 0.000 0.814 116 A HN 0.464 nan 8.150 nan 0.000 0.444 117 D N 0.011 120.404 120.400 -0.012 0.000 2.117 117 D HA -0.117 4.524 4.640 0.001 0.000 0.198 117 D C 2.515 178.811 176.300 -0.007 0.000 0.982 117 D CA 1.764 55.749 54.000 -0.025 0.000 0.828 117 D CB -0.349 40.424 40.800 -0.045 0.000 0.967 117 D HN 0.577 nan 8.370 nan 0.000 0.464 118 S N 0.010 115.705 115.700 -0.008 0.000 2.383 118 S HA -0.111 4.359 4.470 0.001 0.000 0.227 118 S C 2.229 176.832 174.600 0.005 0.000 1.026 118 S CA 0.826 59.022 58.200 -0.007 0.000 0.981 118 S CB -0.679 62.512 63.200 -0.015 0.000 0.818 118 S HN 0.080 nan 8.310 nan 0.000 0.472 119 V N 2.293 122.218 119.914 0.018 0.000 2.343 119 V HA -0.171 3.949 4.120 0.001 0.000 0.247 119 V C 2.829 178.954 176.094 0.052 0.000 1.051 119 V CA 2.267 64.585 62.300 0.030 0.000 1.036 119 V CB -0.864 30.985 31.823 0.043 0.000 0.654 119 V HN 0.634 nan 8.190 nan 0.000 0.451 120 E N -0.041 120.210 120.200 0.084 0.000 2.110 120 E HA -0.244 4.106 4.350 0.001 0.000 0.193 120 E C 2.164 178.798 176.600 0.057 0.000 0.988 120 E CA 1.420 57.891 56.400 0.118 0.000 0.804 120 E CB -0.031 29.750 29.700 0.135 0.000 0.745 120 E HN 0.716 nan 8.360 nan 0.000 0.458 121 E N -0.011 120.204 120.200 0.026 0.000 2.106 121 E HA -0.184 4.167 4.350 0.001 0.000 0.192 121 E C 2.110 178.714 176.600 0.007 0.000 0.984 121 E CA 1.100 57.505 56.400 0.008 0.000 0.806 121 E CB -0.097 29.600 29.700 -0.005 0.000 0.750 121 E HN 0.370 nan 8.360 nan 0.000 0.458 122 M N 0.293 119.898 119.600 0.007 0.000 2.296 122 M HA -0.072 4.408 4.480 0.001 0.000 0.265 122 M C 2.298 178.600 176.300 0.004 0.000 1.064 122 M CA 1.255 56.556 55.300 0.002 0.000 1.109 122 M CB -0.138 32.461 32.600 -0.001 0.000 1.396 122 M HN 0.195 nan 8.290 nan 0.000 0.430 123 G N -0.128 108.679 108.800 0.012 0.000 2.403 123 G HA2 -0.168 3.792 3.960 0.001 0.000 0.216 123 G HA3 -0.168 3.792 3.960 0.001 0.000 0.216 123 G C 1.279 176.177 174.900 -0.003 0.000 1.154 123 G CA 0.485 45.587 45.100 0.003 0.000 0.784 123 G HN 0.464 nan 8.290 nan 0.000 0.538 124 E N 0.411 120.615 120.200 0.007 0.000 2.077 124 E HA -0.104 4.246 4.350 0.001 0.000 0.193 124 E C 2.481 179.073 176.600 -0.013 0.000 0.989 124 E CA 0.914 57.312 56.400 -0.002 0.000 0.800 124 E CB -0.050 29.652 29.700 0.004 0.000 0.746 124 E HN 0.370 nan 8.360 nan 0.000 0.452 125 K N 0.411 120.805 120.400 -0.010 0.000 2.057 125 K HA -0.149 4.171 4.320 0.001 0.000 0.206 125 K C 2.236 178.827 176.600 -0.015 0.000 1.050 125 K CA 0.811 57.090 56.287 -0.012 0.000 0.935 125 K CB -0.164 32.330 32.500 -0.009 0.000 0.715 125 K HN 0.050 nan 8.250 nan 0.000 0.439 126 L N 0.928 122.143 121.223 -0.013 0.000 2.056 126 L HA -0.124 4.216 4.340 0.001 0.000 0.207 126 L C 2.264 179.120 176.870 -0.023 0.000 1.078 126 L CA 1.731 56.562 54.840 -0.015 0.000 0.749 126 L CB -0.820 41.231 42.059 -0.013 0.000 0.901 126 L HN -0.010 nan 8.230 nan 0.000 0.433 127 S N -0.556 115.125 115.700 -0.032 0.000 2.374 127 S HA -0.224 4.246 4.470 0.001 0.000 0.227 127 S C 2.148 176.720 174.600 -0.048 0.000 1.037 127 S CA 1.316 59.487 58.200 -0.048 0.000 1.024 127 S CB -0.582 62.585 63.200 -0.055 0.000 0.861 127 S HN 0.725 nan 8.310 nan 0.000 0.456 128 A N 0.434 123.231 122.820 -0.039 0.000 1.978 128 A HA -0.125 4.196 4.320 0.001 0.000 0.220 128 A C 2.301 179.865 177.584 -0.034 0.000 1.170 128 A CA 2.326 54.339 52.037 -0.039 0.000 0.636 128 A CB -1.205 17.776 19.000 -0.032 0.000 0.810 128 A HN 0.747 nan 8.150 nan 0.000 0.448 129 T N -2.395 112.145 114.554 -0.023 0.000 3.081 129 T HA 0.351 4.701 4.350 0.001 0.000 0.255 129 T C 0.621 175.319 174.700 -0.002 0.000 1.113 129 T CA -0.231 61.861 62.100 -0.012 0.000 1.082 129 T CB -0.553 68.312 68.868 -0.005 0.000 0.939 129 T HN 0.248 nan 8.240 nan 0.000 0.506 130 L N 2.245 123.463 121.223 -0.008 0.000 2.483 130 L HA 0.193 4.534 4.340 0.001 0.000 0.276 130 L C 1.179 178.070 176.870 0.034 0.000 1.213 130 L CA -0.550 54.299 54.840 0.016 0.000 0.843 130 L CB 0.107 42.162 42.059 -0.007 0.000 1.107 130 L HN 0.391 nan 8.230 nan 0.000 0.487 131 H N 1.874 120.932 119.070 -0.020 0.000 2.848 131 H HA 0.007 4.563 4.556 0.001 0.000 0.341 131 H C 0.751 176.074 175.328 -0.009 0.000 1.060 131 H CA 0.300 56.340 56.048 -0.013 0.000 1.444 131 H CB 1.508 31.265 29.762 -0.009 0.000 1.446 131 H HN 0.812 nan 8.280 nan 0.000 0.583 132 A N 3.636 126.133 122.820 -0.539 0.000 2.032 132 A HA -0.230 4.091 4.320 0.001 0.000 0.221 132 A C 2.441 179.977 177.584 -0.080 0.000 1.165 132 A CA 1.853 53.724 52.037 -0.277 0.000 0.645 132 A CB -0.701 18.134 19.000 -0.275 0.000 0.807 132 A HN 0.811 nan 8.150 nan 0.000 0.453 133 S N -1.898 113.842 115.700 0.067 0.000 2.447 133 S HA 0.254 4.724 4.470 0.001 0.000 0.233 133 S C 1.644 176.356 174.600 0.187 0.000 1.006 133 S CA 1.348 59.684 58.200 0.227 0.000 0.957 133 S CB -0.527 62.901 63.200 0.380 0.000 0.773 133 S HN 1.978 nan 8.310 nan 0.000 0.507 134 G N 1.556 110.455 108.800 0.164 0.000 2.175 134 G HA2 -0.325 3.636 3.960 0.001 0.000 0.244 134 G HA3 -0.325 3.636 3.960 0.001 0.000 0.244 134 G C 0.817 175.778 174.900 0.102 0.000 0.982 134 G CA 0.374 45.543 45.100 0.115 0.000 0.641 134 G HN 0.555 nan 8.290 nan 0.000 0.527 135 R N 0.455 121.025 120.500 0.117 0.000 2.159 135 R HA -0.072 4.269 4.340 0.001 0.000 0.237 135 R C 0.995 177.313 176.300 0.031 0.000 1.131 135 R CA 1.834 57.965 56.100 0.051 0.000 0.982 135 R CB -0.103 30.188 30.300 -0.014 0.000 0.868 135 R HN 0.335 nan 8.270 nan 0.000 0.453 136 D N 0.190 120.617 120.400 0.046 0.000 2.368 136 D HA 0.015 4.656 4.640 0.001 0.000 0.218 136 D C -0.386 175.919 176.300 0.009 0.000 1.112 136 D CA 0.003 54.016 54.000 0.021 0.000 0.834 136 D CB -0.035 40.785 40.800 0.033 0.000 0.953 136 D HN 0.178 nan 8.370 nan 0.000 0.505 137 D N 1.127 121.534 120.400 0.011 0.000 2.362 137 D HA 0.183 4.823 4.640 0.001 0.000 0.238 137 D C 0.365 176.653 176.300 -0.020 0.000 1.212 137 D CA 0.256 54.247 54.000 -0.015 0.000 0.902 137 D CB 0.594 41.387 40.800 -0.012 0.000 1.180 137 D HN 0.011 nan 8.370 nan 0.000 0.445 138 M N -0.981 118.594 119.600 -0.041 0.000 2.644 138 M HA 0.394 4.874 4.480 0.001 0.000 0.273 138 M C -0.557 175.703 176.300 -0.066 0.000 1.253 138 M CA -1.018 54.257 55.300 -0.042 0.000 0.852 138 M CB 1.556 34.132 32.600 -0.040 0.000 1.708 138 M HN 0.264 nan 8.290 nan 0.000 0.471 139 S N 0.408 116.068 115.700 -0.067 0.000 2.600 139 S HA 0.387 4.858 4.470 0.001 0.000 0.265 139 S C 0.940 175.464 174.600 -0.127 0.000 1.325 139 S CA -0.710 57.432 58.200 -0.095 0.000 1.002 139 S CB 0.545 63.696 63.200 -0.082 0.000 0.921 139 S HN 0.755 nan 8.310 nan 0.000 0.554 140 I N 0.524 120.985 120.570 -0.182 0.000 2.286 140 I HA -0.139 4.031 4.170 0.001 0.000 0.248 140 I C 2.368 178.353 176.117 -0.221 0.000 1.115 140 I CA 1.006 62.158 61.300 -0.247 0.000 1.392 140 I CB -0.511 37.232 38.000 -0.427 0.000 1.065 140 I HN 0.623 nan 8.210 nan 0.000 0.418 141 L N 1.476 122.589 121.223 -0.184 0.000 2.046 141 L HA -0.159 4.181 4.340 0.001 0.000 0.208 141 L C 2.580 179.400 176.870 -0.082 0.000 1.077 141 L CA 2.144 56.908 54.840 -0.127 0.000 0.747 141 L CB -0.776 41.229 42.059 -0.090 0.000 0.896 141 L HN 0.170 nan 8.230 nan 0.000 0.432 142 A N -0.465 122.312 122.820 -0.073 0.000 1.940 142 A HA -0.248 4.073 4.320 0.001 0.000 0.219 142 A C 2.373 179.932 177.584 -0.042 0.000 1.176 142 A CA 2.109 54.117 52.037 -0.049 0.000 0.631 142 A CB -0.780 18.194 19.000 -0.043 0.000 0.814 142 A HN 0.601 nan 8.150 nan 0.000 0.446 143 M N -0.223 119.342 119.600 -0.058 0.000 2.117 143 M HA -0.201 4.279 4.480 0.001 0.000 0.262 143 M C 2.039 178.323 176.300 -0.026 0.000 1.065 143 M CA 2.033 57.308 55.300 -0.042 0.000 1.114 143 M CB -0.885 31.680 32.600 -0.059 0.000 1.361 143 M HN 0.591 nan 8.290 nan 0.000 0.408 144 Q N -0.345 119.427 119.800 -0.047 0.000 2.084 144 Q HA -0.160 4.180 4.340 0.001 0.000 0.202 144 Q C 2.140 178.146 176.000 0.010 0.000 0.978 144 Q CA 1.554 57.344 55.803 -0.021 0.000 0.844 144 Q CB -0.204 28.508 28.738 -0.043 0.000 0.898 144 Q HN 0.569 nan 8.270 nan 0.000 0.426 145 R N 0.282 120.784 120.500 0.003 0.000 2.091 145 R HA -0.160 4.181 4.340 0.001 0.000 0.238 145 R C 2.370 178.708 176.300 0.064 0.000 1.136 145 R CA 1.168 57.282 56.100 0.024 0.000 0.959 145 R CB -0.491 29.809 30.300 0.000 0.000 0.856 145 R HN 0.198 nan 8.270 nan 0.000 0.437 146 L N 1.594 122.846 121.223 0.048 0.000 2.046 146 L HA -0.146 4.195 4.340 0.001 0.000 0.208 146 L C 1.420 178.399 176.870 0.180 0.000 1.077 146 L CA 1.833 56.723 54.840 0.084 0.000 0.747 146 L CB -0.401 41.682 42.059 0.041 0.000 0.896 146 L HN 0.116 nan 8.230 nan 0.000 0.432 147 N N -0.314 118.444 118.700 0.097 0.000 2.446 147 N HA -0.086 4.655 4.740 0.001 0.000 0.179 147 N C 1.273 176.797 175.510 0.024 0.000 1.054 147 N CA 1.023 54.104 53.050 0.052 0.000 0.905 147 N CB 0.057 38.554 38.487 0.016 0.000 0.973 147 N HN 0.599 nan 8.380 nan 0.000 0.448 148 E N -0.468 119.780 120.200 0.079 0.000 2.476 148 E HA 0.050 4.400 4.350 0.001 0.000 0.199 148 E C -0.583 176.112 176.600 0.159 0.000 1.021 148 E CA -0.094 56.339 56.400 0.054 0.000 0.907 148 E CB 0.190 29.919 29.700 0.047 0.000 0.974 148 E HN 0.209 nan 8.360 nan 0.000 0.489 149 H N 0.772 119.840 119.070 -0.002 0.000 2.748 149 H HA -0.130 4.426 4.556 0.001 0.000 0.322 149 H C -0.555 174.773 175.328 -0.001 0.000 1.208 149 H CA 0.580 56.627 56.048 -0.002 0.000 1.151 149 H CB -1.599 28.163 29.762 -0.001 0.000 1.505 149 H HN 0.134 nan 8.280 nan 0.000 0.429 150 Q N -0.352 119.499 119.800 0.086 0.000 2.501 150 Q HA 0.318 4.658 4.340 0.001 0.000 0.288 150 Q C -1.992 174.018 176.000 0.016 0.000 1.051 150 Q CA -1.550 54.280 55.803 0.045 0.000 0.788 150 Q CB 2.296 31.062 28.738 0.046 0.000 1.469 150 Q HN 0.100 nan 8.270 nan 0.000 0.416 151 P HA 0.047 nan 4.420 nan 0.000 0.257 151 P C -0.773 176.528 177.300 0.001 0.000 1.281 151 P CA 0.498 63.597 63.100 -0.002 0.000 0.826 151 P CB 0.261 31.960 31.700 -0.003 0.000 1.237 152 N N -2.447 116.258 118.700 0.008 0.000 2.825 152 N HA 0.510 5.250 4.740 0.001 0.000 0.253 152 N C -0.115 175.402 175.510 0.011 0.000 1.426 152 N CA -0.943 52.111 53.050 0.007 0.000 0.851 152 N CB 0.325 38.819 38.487 0.011 0.000 1.470 152 N HN -0.182 nan 8.380 nan 0.000 0.517 153 G N -1.044 107.761 108.800 0.008 0.000 2.543 153 G HA2 0.506 4.466 3.960 0.001 0.000 0.267 153 G HA3 0.506 4.466 3.960 0.001 0.000 0.267 153 G C -2.459 172.456 174.900 0.025 0.000 1.406 153 G CA -1.705 43.401 45.100 0.011 0.000 1.048 153 G HN 0.505 nan 8.290 nan 0.000 0.548 154 P HA 0.172 nan 4.420 nan 0.000 0.257 154 P C 0.013 177.337 177.300 0.040 0.000 1.162 154 P CA 0.986 64.111 63.100 0.043 0.000 0.762 154 P CB 1.073 32.811 31.700 0.064 0.000 0.753 155 A N 2.335 125.175 122.820 0.034 0.000 2.548 155 A HA 0.202 4.522 4.320 0.001 0.000 0.236 155 A C 0.784 178.386 177.584 0.031 0.000 1.246 155 A CA 0.293 52.349 52.037 0.031 0.000 0.993 155 A CB -0.212 18.804 19.000 0.026 0.000 1.209 155 A HN 0.486 nan 8.150 nan 0.000 0.570 156 T N -2.986 111.587 114.554 0.032 0.000 2.874 156 T HA 0.459 4.809 4.350 0.001 0.000 0.281 156 T C -1.838 172.878 174.700 0.027 0.000 0.994 156 T CA -1.412 60.711 62.100 0.037 0.000 1.015 156 T CB 1.311 70.210 68.868 0.051 0.000 1.028 156 T HN -0.130 nan 8.240 nan 0.000 0.523 157 P HA -0.104 nan 4.420 nan 0.000 0.215 157 P C 1.772 179.062 177.300 -0.018 0.000 1.157 157 P CA 0.606 63.718 63.100 0.020 0.000 0.874 157 P CB -0.140 31.594 31.700 0.058 0.000 0.790 158 V N 0.232 120.099 119.914 -0.078 0.000 2.295 158 V HA -0.236 3.884 4.120 0.001 0.000 0.246 158 V C 1.945 177.963 176.094 -0.127 0.000 1.049 158 V CA 2.189 64.357 62.300 -0.219 0.000 1.024 158 V CB -1.210 30.318 31.823 -0.492 0.000 0.648 158 V HN 0.095 nan 8.190 nan 0.000 0.447 159 D N -0.474 119.879 120.400 -0.079 0.000 2.144 159 D HA -0.144 4.497 4.640 0.001 0.000 0.199 159 D C 2.191 178.505 176.300 0.024 0.000 0.984 159 D CA 1.330 55.310 54.000 -0.034 0.000 0.834 159 D CB -0.204 40.592 40.800 -0.007 0.000 0.955 159 D HN 0.365 nan 8.370 nan 0.000 0.465 160 M N -0.094 119.525 119.600 0.032 0.000 2.132 160 M HA -0.096 4.384 4.480 0.001 0.000 0.263 160 M C 2.344 178.711 176.300 0.111 0.000 1.065 160 M CA 0.750 56.095 55.300 0.075 0.000 1.122 160 M CB -0.091 32.544 32.600 0.059 0.000 1.365 160 M HN -0.106 nan 8.290 nan 0.000 0.411 161 V N -0.102 119.852 119.914 0.067 0.000 2.719 161 V HA -0.123 3.998 4.120 0.001 0.000 0.252 161 V C 2.076 178.262 176.094 0.152 0.000 1.065 161 V CA 1.059 63.417 62.300 0.097 0.000 1.086 161 V CB 0.105 31.957 31.823 0.049 0.000 0.700 161 V HN 0.232 nan 8.190 nan 0.000 0.467 162 V N 0.328 120.297 119.914 0.092 0.000 2.358 162 V HA -0.212 3.908 4.120 0.001 0.000 0.246 162 V C 2.315 178.514 176.094 0.175 0.000 1.047 162 V CA 2.432 64.802 62.300 0.117 0.000 1.035 162 V CB -0.613 31.222 31.823 0.019 0.000 0.658 162 V HN 0.675 nan 8.190 nan 0.000 0.452 163 D N -1.060 119.443 120.400 0.172 0.000 2.117 163 D HA -0.244 4.396 4.640 0.001 0.000 0.197 163 D C 1.992 178.455 176.300 0.272 0.000 0.987 163 D CA 1.468 55.616 54.000 0.247 0.000 0.829 163 D CB -0.200 40.739 40.800 0.231 0.000 0.961 163 D HN 0.537 nan 8.370 nan 0.000 0.460 164 Y N -0.602 119.774 120.300 0.126 0.000 2.200 164 Y HA -0.242 4.308 4.550 0.001 0.000 0.290 164 Y C 2.071 178.001 175.900 0.050 0.000 1.137 164 Y CA 1.789 59.954 58.100 0.107 0.000 1.163 164 Y CB -0.511 37.998 38.460 0.082 0.000 0.988 164 Y HN 0.121 nan 8.280 nan 0.000 0.518 165 Y N 0.933 121.318 120.300 0.142 0.000 2.181 165 Y HA -0.166 4.384 4.550 0.001 0.000 0.288 165 Y C 2.028 177.828 175.900 -0.167 0.000 1.146 165 Y CA 1.936 60.019 58.100 -0.028 0.000 1.164 165 Y CB -0.470 37.937 38.460 -0.087 0.000 0.982 165 Y HN -0.011 nan 8.280 nan 0.000 0.515 166 K N -1.065 118.919 120.400 -0.693 0.000 2.103 166 K HA -0.057 4.263 4.320 0.001 0.000 0.204 166 K C 1.407 177.314 176.600 -1.155 0.000 1.052 166 K CA 1.727 57.359 56.287 -1.092 0.000 0.945 166 K CB -0.162 31.724 32.500 -1.023 0.000 0.722 166 K HN 0.341 nan 8.250 nan 0.000 0.443 167 F N 0.202 119.962 119.950 -0.316 0.000 2.539 167 F HA 0.064 4.591 4.527 0.001 0.000 0.277 167 F C 1.676 177.284 175.800 -0.321 0.000 0.925 167 F CA -0.080 57.765 58.000 -0.258 0.000 1.193 167 F CB -0.228 38.772 39.000 -0.001 0.000 1.128 167 F HN -0.166 nan 8.300 nan 0.000 0.740 168 D N -0.247 120.067 120.400 -0.144 0.000 2.149 168 D HA -0.235 4.405 4.640 0.001 0.000 0.198 168 D C 1.717 177.849 176.300 -0.280 0.000 0.990 168 D CA 1.243 55.027 54.000 -0.361 0.000 0.839 168 D CB -0.562 39.617 40.800 -1.034 0.000 0.948 168 D HN 0.229 nan 8.370 nan 0.000 0.460 169 Y N 0.864 120.895 120.300 -0.449 0.000 2.421 169 Y HA -0.091 4.459 4.550 0.001 0.000 0.292 169 Y C 1.972 177.791 175.900 -0.136 0.000 1.136 169 Y CA 1.043 59.036 58.100 -0.177 0.000 1.255 169 Y CB 0.108 38.457 38.460 -0.184 0.000 0.991 169 Y HN -0.108 nan 8.280 nan 0.000 0.552 170 E N -1.095 118.850 120.200 -0.425 0.000 2.175 170 E HA 0.047 4.398 4.350 0.001 0.000 0.195 170 E C 1.423 177.723 176.600 -0.500 0.000 0.934 170 E CA 1.096 57.089 56.400 -0.678 0.000 0.870 170 E CB -0.565 28.482 29.700 -1.088 0.000 0.838 170 E HN 0.369 nan 8.360 nan 0.000 0.474 171 F N -0.195 119.766 119.950 0.018 0.000 2.698 171 F HA 0.407 4.935 4.527 0.001 0.000 0.295 171 F C 1.364 177.312 175.800 0.248 0.000 1.124 171 F CA 0.167 58.232 58.000 0.109 0.000 1.426 171 F CB 0.439 39.488 39.000 0.081 0.000 1.120 171 F HN 0.121 nan 8.300 nan 0.000 0.583 172 A N 0.353 123.366 122.820 0.322 0.000 2.979 172 A HA -0.242 4.079 4.320 0.001 0.000 0.260 172 A C 0.204 177.851 177.584 0.106 0.000 1.282 172 A CA 1.257 53.435 52.037 0.236 0.000 0.971 172 A CB -2.184 16.965 19.000 0.248 0.000 1.124 172 A HN 0.504 nan 8.150 nan 0.000 0.826 173 E N -1.239 119.033 120.200 0.119 0.000 2.408 173 E HA 0.535 4.885 4.350 0.001 0.000 0.275 173 E C -3.065 173.572 176.600 0.060 0.000 0.935 173 E CA -2.406 54.027 56.400 0.056 0.000 0.775 173 E CB 2.018 31.735 29.700 0.029 0.000 1.277 173 E HN 0.169 nan 8.360 nan 0.000 0.455 174 P HA 0.113 nan 4.420 nan 0.000 0.274 174 P C -2.184 175.113 177.300 -0.005 0.000 1.237 174 P CA -1.247 61.871 63.100 0.030 0.000 0.793 174 P CB 0.243 31.960 31.700 0.028 0.000 0.977 175 P HA -0.154 nan 4.420 nan 0.000 0.218 175 P C 1.261 178.475 177.300 -0.145 0.000 1.148 175 P CA 1.635 64.621 63.100 -0.190 0.000 0.822 175 P CB -0.181 31.318 31.700 -0.335 0.000 0.784 176 R N -0.979 119.468 120.500 -0.089 0.000 2.328 176 R HA 0.008 4.349 4.340 0.001 0.000 0.207 176 R C 1.008 177.271 176.300 -0.061 0.000 1.056 176 R CA 1.022 57.079 56.100 -0.072 0.000 1.016 176 R CB -0.917 29.357 30.300 -0.044 0.000 0.872 176 R HN 0.091 nan 8.270 nan 0.000 0.471 177 V N 0.580 120.458 119.914 -0.060 0.000 3.643 177 V HA 0.063 4.183 4.120 0.001 0.000 0.280 177 V C 0.241 176.291 176.094 -0.073 0.000 1.351 177 V CA 0.499 62.767 62.300 -0.055 0.000 1.073 177 V CB 0.923 32.719 31.823 -0.044 0.000 0.863 177 V HN 0.267 nan 8.190 nan 0.000 0.436 178 T N 1.069 115.562 114.554 -0.102 0.000 2.806 178 T HA 0.240 4.590 4.350 0.001 0.000 0.290 178 T C 0.283 174.888 174.700 -0.157 0.000 0.966 178 T CA 0.149 62.161 62.100 -0.146 0.000 1.060 178 T CB 1.424 70.173 68.868 -0.197 0.000 0.927 178 T HN 0.272 nan 8.240 nan 0.000 0.485 179 S N 2.787 118.402 115.700 -0.142 0.000 2.515 179 S HA 0.044 4.515 4.470 0.001 0.000 0.285 179 S C 1.315 175.767 174.600 -0.246 0.000 1.265 179 S CA -0.765 57.333 58.200 -0.170 0.000 1.079 179 S CB -0.048 63.015 63.200 -0.229 0.000 0.877 179 S HN 0.629 nan 8.310 nan 0.000 0.493 180 L N 5.534 126.642 121.223 -0.192 0.000 2.017 180 L HA -0.054 4.286 4.340 0.001 0.000 0.208 180 L C 2.610 179.359 176.870 -0.202 0.000 1.073 180 L CA 2.214 56.948 54.840 -0.178 0.000 0.745 180 L CB -0.916 41.068 42.059 -0.126 0.000 0.894 180 L HN 0.955 nan 8.230 nan 0.000 0.432 181 Q N -0.665 119.003 119.800 -0.219 0.000 2.135 181 Q HA -0.207 4.134 4.340 0.001 0.000 0.204 181 Q C 1.199 176.988 176.000 -0.350 0.000 0.981 181 Q CA 1.852 57.514 55.803 -0.234 0.000 0.856 181 Q CB -0.029 28.587 28.738 -0.203 0.000 0.902 181 Q HN 0.616 nan 8.270 nan 0.000 0.425 182 N N -0.753 117.612 118.700 -0.559 0.000 2.270 182 N HA -0.007 4.733 4.740 0.001 0.000 0.198 182 N C 0.580 175.798 175.510 -0.487 0.000 1.117 182 N CA 1.107 53.687 53.050 -0.783 0.000 0.845 182 N CB 1.090 38.458 38.487 -1.864 0.000 0.980 182 N HN 0.386 nan 8.380 nan 0.000 0.486 183 T N -4.306 110.051 114.554 -0.328 0.000 3.046 183 T HA 0.210 4.561 4.350 0.001 0.000 0.270 183 T C 0.081 174.761 174.700 -0.033 0.000 0.920 183 T CA -0.073 61.891 62.100 -0.227 0.000 0.874 183 T CB 0.273 68.808 68.868 -0.555 0.000 1.214 183 T HN -0.214 nan 8.240 nan 0.000 0.536 184 V N 4.674 124.555 119.914 -0.054 0.000 2.357 184 V HA 0.531 4.651 4.120 0.001 0.000 0.281 184 V C -2.489 173.601 176.094 -0.007 0.000 1.015 184 V CA -1.943 60.377 62.300 0.034 0.000 0.827 184 V CB 1.934 33.785 31.823 0.047 0.000 1.018 184 V HN 0.262 nan 8.190 nan 0.000 0.432 185 P HA 0.404 nan 4.420 nan 0.000 0.282 185 P C -0.801 176.545 177.300 0.078 0.000 1.287 185 P CA -0.556 62.581 63.100 0.062 0.000 0.792 185 P CB 1.742 33.468 31.700 0.042 0.000 1.163 186 L N 0.316 121.644 121.223 0.175 0.000 2.309 186 L HA 0.344 4.685 4.340 0.001 0.000 0.282 186 L C 1.787 178.727 176.870 0.117 0.000 1.036 186 L CA -0.657 54.300 54.840 0.195 0.000 0.806 186 L CB 1.449 43.738 42.059 0.383 0.000 1.220 186 L HN 0.414 nan 8.230 nan 0.000 0.429 187 A N 2.091 124.942 122.820 0.052 0.000 1.940 187 A HA -0.156 4.164 4.320 0.001 0.000 0.219 187 A C 2.078 179.662 177.584 0.000 0.000 1.176 187 A CA 2.259 54.288 52.037 -0.014 0.000 0.631 187 A CB -0.551 18.377 19.000 -0.119 0.000 0.814 187 A HN 0.860 nan 8.150 nan 0.000 0.446 188 T N -0.424 114.146 114.554 0.026 0.000 2.635 188 T HA -0.186 4.164 4.350 0.001 0.000 0.267 188 T C 1.477 175.879 174.700 -0.497 0.000 1.040 188 T CA 2.082 64.010 62.100 -0.288 0.000 1.156 188 T CB -0.467 67.959 68.868 -0.738 0.000 0.863 188 T HN 0.521 nan 8.240 nan 0.000 0.430 189 F N 1.050 120.977 119.950 -0.037 0.000 2.234 189 F HA 0.042 4.570 4.527 0.001 0.000 0.296 189 F C 2.875 178.638 175.800 -0.061 0.000 1.089 189 F CA 0.462 58.434 58.000 -0.048 0.000 1.343 189 F CB -0.444 38.529 39.000 -0.045 0.000 1.040 189 F HN 0.043 nan 8.300 nan 0.000 0.498 190 S N -0.108 115.626 115.700 0.056 0.000 2.383 190 S HA -0.155 4.315 4.470 0.001 0.000 0.227 190 S C 1.394 175.938 174.600 -0.093 0.000 1.026 190 S CA 1.499 59.695 58.200 -0.007 0.000 0.981 190 S CB -0.263 62.920 63.200 -0.029 0.000 0.818 190 S HN 0.314 nan 8.310 nan 0.000 0.472 191 D N 0.704 120.968 120.400 -0.228 0.000 2.144 191 D HA 0.100 4.740 4.640 0.001 0.000 0.207 191 D C 1.448 177.567 176.300 -0.302 0.000 0.970 191 D CA 0.915 54.683 54.000 -0.387 0.000 0.853 191 D CB -0.332 39.997 40.800 -0.785 0.000 1.007 191 D HN 0.444 nan 8.370 nan 0.000 0.469 192 F N 0.213 120.081 119.950 -0.136 0.000 2.743 192 F HA 0.345 4.873 4.527 0.001 0.000 0.297 192 F C 1.332 177.057 175.800 -0.125 0.000 1.131 192 F CA 0.196 58.085 58.000 -0.185 0.000 1.426 192 F CB 0.672 39.451 39.000 -0.369 0.000 1.116 192 F HN -0.009 nan 8.300 nan 0.000 0.583 193 G N 0.384 109.241 108.800 0.095 0.000 2.375 193 G HA2 -0.131 3.829 3.960 0.001 0.000 0.663 193 G HA3 -0.131 3.829 3.960 0.001 0.000 0.663 193 G C -0.826 174.195 174.900 0.203 0.000 1.391 193 G CA -0.813 44.347 45.100 0.102 0.000 0.949 193 G HN -0.045 nan 8.290 nan 0.000 0.646 194 D N 0.004 120.498 120.400 0.158 0.000 2.340 194 D HA 0.118 4.759 4.640 0.001 0.000 0.220 194 D C 0.457 176.830 176.300 0.121 0.000 1.039 194 D CA 0.545 54.637 54.000 0.154 0.000 0.866 194 D CB 0.284 41.093 40.800 0.016 0.000 0.913 194 D HN 0.389 nan 8.370 nan 0.000 0.523 195 D N 0.194 120.673 120.400 0.132 0.000 2.312 195 D HA 0.259 4.900 4.640 0.001 0.000 0.248 195 D C 0.376 176.768 176.300 0.154 0.000 1.086 195 D CA -0.387 53.669 54.000 0.093 0.000 0.948 195 D CB 2.347 43.199 40.800 0.086 0.000 1.162 195 D HN -0.135 nan 8.370 nan 0.000 0.446 196 V N -1.020 118.952 119.914 0.097 0.000 2.876 196 V HA 0.627 4.747 4.120 0.001 0.000 0.312 196 V C -1.631 174.578 176.094 0.192 0.000 1.085 196 V CA -0.770 61.668 62.300 0.229 0.000 0.945 196 V CB 1.655 33.590 31.823 0.187 0.000 1.017 196 V HN 0.379 nan 8.190 nan 0.000 0.428 197 Y N 3.156 123.677 120.300 0.368 0.000 2.338 197 Y HA 0.587 5.138 4.550 0.001 0.000 0.333 197 Y C -0.456 175.714 175.900 0.449 0.000 0.968 197 Y CA -0.849 57.476 58.100 0.375 0.000 1.123 197 Y CB 2.095 40.639 38.460 0.140 0.000 1.165 197 Y HN 0.838 nan 8.280 nan 0.000 0.452 198 F N 4.259 124.397 119.950 0.313 0.000 2.472 198 F HA 0.473 5.001 4.527 0.001 0.000 0.364 198 F C -0.372 175.443 175.800 0.025 0.000 1.090 198 F CA -0.516 57.402 58.000 -0.136 0.000 1.188 198 F CB 0.419 39.336 39.000 -0.139 0.000 1.105 198 F HN 0.171 nan 8.300 nan 0.000 0.536 199 V N 6.359 126.024 119.914 -0.416 0.000 2.432 199 V HA 0.535 4.655 4.120 0.001 0.000 0.271 199 V C 0.148 176.169 176.094 -0.121 0.000 1.046 199 V CA -0.300 61.865 62.300 -0.225 0.000 0.945 199 V CB 0.793 32.316 31.823 -0.500 0.000 0.992 199 V HN 0.894 nan 8.190 nan 0.000 0.471 200 A N 4.356 127.288 122.820 0.187 0.000 2.943 200 A HA 0.601 4.922 4.320 0.001 0.000 0.327 200 A C -0.679 177.040 177.584 0.225 0.000 1.141 200 A CA -0.446 51.758 52.037 0.277 0.000 0.773 200 A CB 0.314 19.517 19.000 0.339 0.000 1.143 200 A HN 0.737 nan 8.150 nan 0.000 0.463 201 D N 0.909 121.394 120.400 0.141 0.000 2.819 201 D HA 0.199 4.839 4.640 0.001 0.000 0.232 201 D C 0.206 176.548 176.300 0.071 0.000 1.160 201 D CA -0.356 53.702 54.000 0.097 0.000 0.858 201 D CB 1.726 42.552 40.800 0.043 0.000 1.610 201 D HN 0.233 nan 8.370 nan 0.000 0.481 202 Q N 1.733 121.564 119.800 0.053 0.000 2.291 202 Q HA -0.076 4.264 4.340 0.001 0.000 0.206 202 Q C 1.556 177.549 176.000 -0.012 0.000 0.976 202 Q CA 1.026 56.839 55.803 0.015 0.000 0.875 202 Q CB 0.036 28.778 28.738 0.007 0.000 0.927 202 Q HN 0.458 nan 8.270 nan 0.000 0.450 203 R N -0.179 120.316 120.500 -0.007 0.000 2.235 203 R HA 0.093 4.433 4.340 0.001 0.000 0.213 203 R C 0.652 176.949 176.300 -0.004 0.000 1.059 203 R CA 0.632 56.717 56.100 -0.024 0.000 0.997 203 R CB 0.000 30.289 30.300 -0.019 0.000 0.884 203 R HN 0.276 nan 8.270 nan 0.000 0.462 204 G N -0.306 108.510 108.800 0.027 0.000 2.722 204 G HA2 -0.319 3.641 3.960 0.001 0.000 0.686 204 G HA3 -0.319 3.641 3.960 0.001 0.000 0.686 204 G C -0.047 174.952 174.900 0.164 0.000 1.282 204 G CA -0.244 44.898 45.100 0.070 0.000 0.817 204 G HN 0.365 nan 8.290 nan 0.000 0.605 205 Y N 0.685 121.006 120.300 0.036 0.000 2.315 205 Y HA -0.208 4.343 4.550 0.001 0.000 0.288 205 Y C 2.813 178.779 175.900 0.110 0.000 1.154 205 Y CA 1.928 60.062 58.100 0.058 0.000 1.229 205 Y CB 0.182 38.673 38.460 0.052 0.000 0.980 205 Y HN 0.838 nan 8.280 nan 0.000 0.540 206 E N 0.212 120.584 120.200 0.287 0.000 2.331 206 E HA -0.225 4.125 4.350 0.001 0.000 0.199 206 E C 1.987 178.809 176.600 0.369 0.000 1.008 206 E CA 0.806 57.376 56.400 0.284 0.000 0.843 206 E CB -0.343 29.571 29.700 0.357 0.000 0.761 206 E HN 0.488 nan 8.360 nan 0.000 0.507 207 A N 1.588 124.574 122.820 0.277 0.000 1.978 207 A HA -0.120 4.201 4.320 0.001 0.000 0.220 207 A C 2.460 180.211 177.584 0.279 0.000 1.170 207 A CA 1.388 53.572 52.037 0.246 0.000 0.636 207 A CB -0.698 18.368 19.000 0.111 0.000 0.810 207 A HN 0.214 nan 8.150 nan 0.000 0.448 208 V N -0.358 119.702 119.914 0.243 0.000 2.332 208 V HA -0.264 3.856 4.120 0.001 0.000 0.248 208 V C 2.571 178.816 176.094 0.252 0.000 1.055 208 V CA 2.154 64.583 62.300 0.215 0.000 1.038 208 V CB -0.768 31.161 31.823 0.178 0.000 0.651 208 V HN 0.418 nan 8.190 nan 0.000 0.450 209 V N -1.460 118.577 119.914 0.206 0.000 2.307 209 V HA -0.257 3.863 4.120 0.001 0.000 0.245 209 V C 2.163 178.312 176.094 0.090 0.000 1.045 209 V CA 1.942 64.317 62.300 0.126 0.000 1.024 209 V CB -0.861 30.988 31.823 0.044 0.000 0.651 209 V HN 0.506 nan 8.190 nan 0.000 0.449 210 Y N -0.998 119.377 120.300 0.126 0.000 2.274 210 Y HA -0.258 4.292 4.550 0.001 0.000 0.290 210 Y C 2.428 178.390 175.900 0.104 0.000 1.145 210 Y CA 2.128 60.284 58.100 0.093 0.000 1.203 210 Y CB -0.550 37.967 38.460 0.094 0.000 0.984 210 Y HN 0.350 nan 8.280 nan 0.000 0.533 211 Y N 0.085 120.490 120.300 0.175 0.000 2.200 211 Y HA -0.205 4.346 4.550 0.001 0.000 0.290 211 Y C 1.868 177.813 175.900 0.074 0.000 1.137 211 Y CA 1.386 59.546 58.100 0.100 0.000 1.163 211 Y CB -0.618 37.888 38.460 0.077 0.000 0.988 211 Y HN 0.030 nan 8.280 nan 0.000 0.518 212 L N -0.116 121.092 121.223 -0.024 0.000 2.093 212 L HA -0.160 4.180 4.340 0.001 0.000 0.208 212 L C 2.804 179.618 176.870 -0.094 0.000 1.085 212 L CA 1.116 55.898 54.840 -0.098 0.000 0.755 212 L CB -1.014 41.132 42.059 0.146 0.000 0.904 212 L HN 0.312 nan 8.230 nan 0.000 0.435 213 A N 0.433 123.169 122.820 -0.140 0.000 1.933 213 A HA -0.133 4.188 4.320 0.001 0.000 0.218 213 A C 2.392 179.676 177.584 -0.499 0.000 1.175 213 A CA 1.716 53.509 52.037 -0.407 0.000 0.628 213 A CB -1.237 17.591 19.000 -0.287 0.000 0.814 213 A HN 0.442 nan 8.150 nan 0.000 0.444 214 G N -1.086 107.561 108.800 -0.254 0.000 2.471 214 G HA2 -0.166 3.794 3.960 0.001 0.000 0.219 214 G HA3 -0.166 3.794 3.960 0.001 0.000 0.219 214 G C 1.449 176.225 174.900 -0.205 0.000 1.125 214 G CA 0.774 45.763 45.100 -0.185 0.000 0.775 214 G HN 0.656 nan 8.290 nan 0.000 0.548 215 Q N -0.923 118.734 119.800 -0.239 0.000 2.488 215 Q HA -0.020 4.320 4.340 0.001 0.000 0.211 215 Q C 1.363 177.379 176.000 0.026 0.000 0.967 215 Q CA 1.010 56.742 55.803 -0.119 0.000 0.926 215 Q CB -0.020 28.644 28.738 -0.123 0.000 0.992 215 Q HN 0.962 nan 8.270 nan 0.000 0.506 216 Y N -4.958 115.295 120.300 -0.077 0.000 2.617 216 Y HA 0.346 4.896 4.550 0.001 0.000 0.280 216 Y C -0.182 175.693 175.900 -0.042 0.000 1.005 216 Y CA -0.742 57.325 58.100 -0.055 0.000 1.194 216 Y CB 0.446 38.872 38.460 -0.056 0.000 1.405 216 Y HN -0.172 nan 8.280 nan 0.000 0.580 217 L N 2.660 123.585 121.223 -0.497 0.000 2.344 217 L HA 0.469 4.810 4.340 0.001 0.000 0.272 217 L C -0.201 176.574 176.870 -0.158 0.000 1.035 217 L CA -1.402 53.257 54.840 -0.302 0.000 0.807 217 L CB 1.657 43.475 42.059 -0.402 0.000 1.237 217 L HN 0.077 nan 8.230 nan 0.000 0.442 218 K N 0.777 121.126 120.400 -0.085 0.000 2.249 218 K HA 0.517 4.837 4.320 0.001 0.000 0.280 218 K C -0.428 176.147 176.600 -0.042 0.000 1.033 218 K CA -0.302 55.956 56.287 -0.049 0.000 0.946 218 K CB 0.676 33.162 32.500 -0.024 0.000 1.005 218 K HN 0.748 nan 8.250 nan 0.000 0.469 219 T N -1.506 113.032 114.554 -0.027 0.000 2.900 219 T HA 0.122 4.473 4.350 0.001 0.000 0.295 219 T C -0.508 174.192 174.700 -0.001 0.000 1.044 219 T CA -1.140 60.955 62.100 -0.009 0.000 0.995 219 T CB 1.617 70.484 68.868 -0.002 0.000 1.072 219 T HN 0.479 nan 8.240 nan 0.000 0.473 220 D N 1.287 121.691 120.400 0.006 0.000 2.533 220 D HA -0.023 4.618 4.640 0.001 0.000 0.236 220 D C 0.409 176.713 176.300 0.006 0.000 1.137 220 D CA 0.137 54.140 54.000 0.006 0.000 0.867 220 D CB 0.840 41.645 40.800 0.009 0.000 1.170 220 D HN 0.508 nan 8.370 nan 0.000 0.474 221 D N 3.472 123.875 120.400 0.005 0.000 2.178 221 D HA -0.142 4.498 4.640 0.001 0.000 0.201 221 D C 1.539 177.842 176.300 0.005 0.000 0.980 221 D CA 1.131 55.134 54.000 0.005 0.000 0.842 221 D CB 0.188 40.990 40.800 0.004 0.000 0.948 221 D HN 0.492 nan 8.370 nan 0.000 0.472 222 K N 0.290 120.693 120.400 0.005 0.000 2.102 222 K HA -0.023 4.297 4.320 0.001 0.000 0.208 222 K C 2.151 178.753 176.600 0.004 0.000 1.027 222 K CA 0.857 57.146 56.287 0.003 0.000 0.958 222 K CB 0.011 32.513 32.500 0.003 0.000 0.819 222 K HN 0.058 nan 8.250 nan 0.000 0.453 223 S N -0.321 115.382 115.700 0.005 0.000 2.440 223 S HA -0.079 4.392 4.470 0.001 0.000 0.240 223 S C 1.618 176.221 174.600 0.006 0.000 1.014 223 S CA 1.350 59.552 58.200 0.004 0.000 0.980 223 S CB -0.780 62.425 63.200 0.008 0.000 0.775 223 S HN 0.700 nan 8.310 nan 0.000 0.499 224 G N 1.286 110.091 108.800 0.010 0.000 2.212 224 G HA2 -0.381 3.579 3.960 0.001 0.000 0.266 224 G HA3 -0.381 3.579 3.960 0.001 0.000 0.266 224 G C 0.073 174.989 174.900 0.027 0.000 0.978 224 G CA 0.618 45.727 45.100 0.015 0.000 0.632 224 G HN 0.874 nan 8.290 nan 0.000 0.537 225 K N 0.552 120.968 120.400 0.027 0.000 2.355 225 K HA 0.442 4.762 4.320 0.001 0.000 0.270 225 K C 0.715 177.341 176.600 0.044 0.000 1.003 225 K CA -0.643 55.672 56.287 0.047 0.000 0.957 225 K CB 0.154 32.678 32.500 0.039 0.000 0.939 225 K HN 0.240 nan 8.250 nan 0.000 0.482 226 I N 4.264 124.871 120.570 0.063 0.000 2.556 226 I HA -0.087 4.084 4.170 0.001 0.000 0.284 226 I C 0.964 177.087 176.117 0.009 0.000 1.114 226 I CA -0.013 61.298 61.300 0.018 0.000 1.418 226 I CB 1.043 39.042 38.000 -0.001 0.000 1.394 226 I HN 0.540 nan 8.210 nan 0.000 0.552 227 V N 0.590 120.499 119.914 -0.008 0.000 3.398 227 V HA 0.220 4.340 4.120 0.001 0.000 0.298 227 V C 0.459 176.546 176.094 -0.012 0.000 1.496 227 V CA -0.415 61.883 62.300 -0.004 0.000 1.044 227 V CB 0.117 31.940 31.823 0.001 0.000 0.880 227 V HN 0.696 nan 8.190 nan 0.000 0.443 228 D N 4.281 124.666 120.400 -0.026 0.000 2.472 228 D HA 0.110 4.750 4.640 0.001 0.000 0.248 228 D C -1.181 175.108 176.300 -0.019 0.000 1.174 228 D CA -1.023 52.962 54.000 -0.025 0.000 0.883 228 D CB 2.037 42.810 40.800 -0.044 0.000 1.149 228 D HN 0.281 nan 8.370 nan 0.000 0.488 229 P HA -0.024 nan 4.420 nan 0.000 0.242 229 P C 0.938 178.231 177.300 -0.011 0.000 1.197 229 P CA 0.363 63.460 63.100 -0.005 0.000 0.765 229 P CB 0.225 31.927 31.700 0.004 0.000 0.936 230 R N -0.942 119.550 120.500 -0.013 0.000 2.235 230 R HA 0.051 4.391 4.340 0.001 0.000 0.213 230 R C 0.684 176.961 176.300 -0.038 0.000 1.059 230 R CA 0.127 56.218 56.100 -0.016 0.000 0.997 230 R CB -0.303 30.001 30.300 0.007 0.000 0.884 230 R HN 0.184 nan 8.270 nan 0.000 0.462 231 L N 1.538 122.735 121.223 -0.043 0.000 2.275 231 L HA 0.207 4.547 4.340 0.001 0.000 0.288 231 L C -1.088 175.744 176.870 -0.064 0.000 1.046 231 L CA -0.033 54.771 54.840 -0.060 0.000 0.805 231 L CB 1.526 43.548 42.059 -0.062 0.000 1.193 231 L HN -0.086 nan 8.230 nan 0.000 0.426 232 Q N 6.300 126.046 119.800 -0.090 0.000 2.320 232 Q HA 0.432 4.772 4.340 0.001 0.000 0.268 232 Q C -0.890 175.054 176.000 -0.093 0.000 1.023 232 Q CA -0.414 55.342 55.803 -0.079 0.000 0.744 232 Q CB 2.186 30.868 28.738 -0.093 0.000 1.246 232 Q HN 0.696 nan 8.270 nan 0.000 0.462 233 L N 1.707 122.888 121.223 -0.070 0.000 2.468 233 L HA 0.291 4.632 4.340 0.001 0.000 0.254 233 L C 0.857 177.680 176.870 -0.078 0.000 1.171 233 L CA -0.509 54.280 54.840 -0.085 0.000 0.809 233 L CB 0.295 42.325 42.059 -0.048 0.000 1.155 233 L HN 0.671 nan 8.230 nan 0.000 0.473 234 N N -0.304 118.336 118.700 -0.101 0.000 2.708 234 N HA -0.156 4.585 4.740 0.001 0.000 0.251 234 N C -0.708 174.756 175.510 -0.077 0.000 1.123 234 N CA 0.918 53.923 53.050 -0.076 0.000 0.739 234 N CB -0.871 37.603 38.487 -0.021 0.000 1.113 234 N HN 0.460 nan 8.380 nan 0.000 0.561 235 K N 1.119 121.448 120.400 -0.119 0.000 2.354 235 K HA 0.370 4.690 4.320 0.001 0.000 0.257 235 K C -0.202 176.308 176.600 -0.151 0.000 1.062 235 K CA -0.402 55.826 56.287 -0.097 0.000 0.971 235 K CB 1.329 33.763 32.500 -0.110 0.000 1.305 235 K HN -0.100 nan 8.250 nan 0.000 0.449 236 V N 3.918 123.762 119.914 -0.117 0.000 2.372 236 V HA 0.083 4.203 4.120 0.001 0.000 0.261 236 V C 0.567 176.617 176.094 -0.072 0.000 1.055 236 V CA -0.823 61.394 62.300 -0.138 0.000 0.930 236 V CB 1.081 32.883 31.823 -0.035 0.000 1.031 236 V HN 0.308 nan 8.190 nan 0.000 0.479 237 V N 7.976 127.830 119.914 -0.100 0.000 2.485 237 V HA 0.176 4.296 4.120 0.001 0.000 0.287 237 V C 1.271 177.326 176.094 -0.065 0.000 1.022 237 V CA 0.096 62.350 62.300 -0.076 0.000 1.067 237 V CB 0.743 32.501 31.823 -0.107 0.000 0.967 237 V HN 0.809 nan 8.190 nan 0.000 0.479 238 R N 2.925 123.392 120.500 -0.054 0.000 2.394 238 R HA 0.313 4.653 4.340 0.001 0.000 0.220 238 R C 0.450 176.692 176.300 -0.098 0.000 0.887 238 R CA 0.070 56.137 56.100 -0.054 0.000 1.034 238 R CB 0.794 31.082 30.300 -0.020 0.000 1.179 238 R HN 0.829 nan 8.270 nan 0.000 0.561 239 E N 0.409 120.542 120.200 -0.111 0.000 2.343 239 E HA 0.424 4.774 4.350 0.001 0.000 0.278 239 E C -1.415 175.090 176.600 -0.158 0.000 0.910 239 E CA -0.474 55.841 56.400 -0.142 0.000 0.757 239 E CB 1.908 31.565 29.700 -0.071 0.000 1.218 239 E HN -0.072 nan 8.360 nan 0.000 0.435 240 I N 4.029 124.461 120.570 -0.231 0.000 2.439 240 I HA 0.326 4.496 4.170 0.001 0.000 0.283 240 I C -0.588 175.579 176.117 0.083 0.000 1.023 240 I CA -0.701 60.517 61.300 -0.135 0.000 1.100 240 I CB 1.582 39.396 38.000 -0.310 0.000 1.238 240 I HN 0.274 nan 8.210 nan 0.000 0.445 241 K N 6.880 127.347 120.400 0.112 0.000 2.159 241 K HA 0.602 4.923 4.320 0.001 0.000 0.266 241 K C -1.336 175.399 176.600 0.225 0.000 0.975 241 K CA -0.668 55.695 56.287 0.126 0.000 0.865 241 K CB 1.921 34.435 32.500 0.023 0.000 1.087 241 K HN 0.494 nan 8.250 nan 0.000 0.446 242 Y N -1.733 118.584 120.300 0.029 0.000 2.588 242 Y HA 0.623 5.173 4.550 0.001 0.000 0.343 242 Y C -0.462 175.444 175.900 0.011 0.000 1.065 242 Y CA -1.118 56.994 58.100 0.020 0.000 1.038 242 Y CB 1.661 40.147 38.460 0.044 0.000 1.297 242 Y HN 0.633 nan 8.280 nan 0.000 0.467 243 S N -0.288 115.445 115.700 0.055 0.000 2.705 243 S HA 0.583 5.053 4.470 0.001 0.000 0.280 243 S C -2.708 171.917 174.600 0.041 0.000 1.174 243 S CA -1.541 56.648 58.200 -0.019 0.000 0.823 243 S CB 1.611 64.790 63.200 -0.034 0.000 1.162 243 S HN 0.423 nan 8.310 nan 0.000 0.487 244 P HA 0.156 nan 4.420 nan 0.000 0.225 244 P C 1.197 178.496 177.300 -0.001 0.000 1.148 244 P CA 1.264 64.381 63.100 0.029 0.000 0.779 244 P CB -0.324 31.390 31.700 0.023 0.000 0.780 245 G N -1.963 106.826 108.800 -0.018 0.000 2.887 245 G HA2 0.446 4.407 3.960 0.001 0.000 0.211 245 G HA3 0.446 4.407 3.960 0.001 0.000 0.211 245 G C 0.607 175.455 174.900 -0.086 0.000 1.152 245 G CA 0.523 45.596 45.100 -0.045 0.000 0.769 245 G HN 0.531 nan 8.290 nan 0.000 0.541 246 G N -1.354 107.401 108.800 -0.075 0.000 2.336 246 G HA2 0.520 4.480 3.960 0.001 0.000 0.286 246 G HA3 0.520 4.480 3.960 0.001 0.000 0.286 246 G C -1.556 173.333 174.900 -0.018 0.000 1.269 246 G CA 0.260 45.296 45.100 -0.106 0.000 0.873 246 G HN 1.138 nan 8.290 nan 0.000 0.494 247 V N -3.532 116.379 119.914 -0.005 0.000 3.159 247 V HA 0.987 5.107 4.120 0.001 0.000 0.308 247 V C -0.623 175.496 176.094 0.041 0.000 1.190 247 V CA -0.532 61.800 62.300 0.054 0.000 1.037 247 V CB 1.546 33.411 31.823 0.070 0.000 1.060 247 V HN 1.220 nan 8.190 nan 0.000 0.437 248 T N 1.568 116.154 114.554 0.053 0.000 2.881 248 T HA 0.726 5.077 4.350 0.001 0.000 0.290 248 T C -0.980 173.749 174.700 0.047 0.000 1.000 248 T CA -0.435 61.692 62.100 0.044 0.000 0.978 248 T CB 1.653 70.534 68.868 0.021 0.000 0.997 248 T HN 0.852 nan 8.240 nan 0.000 0.443 249 V N 3.973 123.931 119.914 0.074 0.000 2.531 249 V HA 0.491 4.611 4.120 0.001 0.000 0.301 249 V C -0.459 175.707 176.094 0.119 0.000 1.034 249 V CA -0.951 61.390 62.300 0.069 0.000 0.865 249 V CB 1.897 33.757 31.823 0.062 0.000 0.995 249 V HN 0.729 nan 8.190 nan 0.000 0.424 250 K N 2.803 123.233 120.400 0.050 0.000 2.244 250 K HA 0.666 4.986 4.320 0.001 0.000 0.260 250 K C -0.140 176.486 176.600 0.044 0.000 0.951 250 K CA -0.581 55.732 56.287 0.042 0.000 0.826 250 K CB 2.120 34.617 32.500 -0.005 0.000 1.108 250 K HN 0.813 nan 8.250 nan 0.000 0.433 251 T N -1.682 112.920 114.554 0.079 0.000 2.929 251 T HA 0.161 4.512 4.350 0.001 0.000 0.284 251 T C 1.107 175.825 174.700 0.029 0.000 1.014 251 T CA -0.864 61.272 62.100 0.060 0.000 1.051 251 T CB 1.808 70.748 68.868 0.120 0.000 1.028 251 T HN 0.682 nan 8.240 nan 0.000 0.485 252 E N 0.572 120.784 120.200 0.020 0.000 2.219 252 E HA -0.216 4.134 4.350 0.001 0.000 0.198 252 E C 0.997 177.608 176.600 0.018 0.000 0.998 252 E CA 1.518 57.930 56.400 0.020 0.000 0.818 252 E CB -0.067 29.653 29.700 0.033 0.000 0.741 252 E HN 0.824 nan 8.360 nan 0.000 0.477 253 D N -0.682 119.732 120.400 0.022 0.000 2.324 253 D HA -0.089 4.551 4.640 0.001 0.000 0.235 253 D C 0.042 176.344 176.300 0.003 0.000 1.095 253 D CA 0.148 54.157 54.000 0.016 0.000 0.871 253 D CB -0.232 40.582 40.800 0.023 0.000 0.906 253 D HN 0.147 nan 8.370 nan 0.000 0.522 254 N N -1.095 117.604 118.700 -0.003 0.000 2.965 254 N HA -0.160 4.580 4.740 0.001 0.000 0.232 254 N C -0.588 174.886 175.510 -0.059 0.000 0.913 254 N CA 0.850 53.885 53.050 -0.025 0.000 0.981 254 N CB -1.655 36.816 38.487 -0.027 0.000 1.077 254 N HN 0.201 nan 8.380 nan 0.000 0.589 255 S N 0.452 116.118 115.700 -0.056 0.000 2.584 255 S HA 0.458 4.929 4.470 0.001 0.000 0.270 255 S C 0.576 175.005 174.600 -0.285 0.000 1.346 255 S CA -0.223 57.855 58.200 -0.204 0.000 1.018 255 S CB 2.226 65.318 63.200 -0.180 0.000 0.899 255 S HN 0.138 nan 8.310 nan 0.000 0.542 256 V N 2.022 121.612 119.914 -0.540 0.000 2.760 256 V HA 0.501 4.621 4.120 0.001 0.000 0.309 256 V C -1.589 174.153 176.094 -0.586 0.000 1.077 256 V CA -0.656 61.428 62.300 -0.361 0.000 0.910 256 V CB 1.395 33.105 31.823 -0.188 0.000 1.008 256 V HN 0.850 nan 8.190 nan 0.000 0.424 257 Y N 1.023 121.308 120.300 -0.026 0.000 2.512 257 Y HA 0.718 5.268 4.550 0.001 0.000 0.348 257 Y C 0.325 176.213 175.900 -0.021 0.000 0.990 257 Y CA -0.695 57.391 58.100 -0.023 0.000 1.033 257 Y CB 2.593 41.037 38.460 -0.026 0.000 1.259 257 Y HN 0.523 nan 8.280 nan 0.000 0.461 258 S N 1.037 116.815 115.700 0.130 0.000 2.536 258 S HA 0.951 5.422 4.470 0.001 0.000 0.298 258 S C -0.873 173.762 174.600 0.058 0.000 1.083 258 S CA -0.609 57.629 58.200 0.064 0.000 0.995 258 S CB 1.804 65.020 63.200 0.027 0.000 1.058 258 S HN 0.840 nan 8.310 nan 0.000 0.488 259 A N 1.257 124.095 122.820 0.030 0.000 2.557 259 A HA 0.660 4.980 4.320 0.001 0.000 0.292 259 A C -0.618 176.951 177.584 -0.026 0.000 1.139 259 A CA -0.593 51.455 52.037 0.019 0.000 0.665 259 A CB 0.355 19.374 19.000 0.032 0.000 1.285 259 A HN 0.604 nan 8.150 nan 0.000 0.433 260 D N -1.098 119.276 120.400 -0.043 0.000 2.240 260 D HA 0.195 4.836 4.640 0.001 0.000 0.206 260 D C -0.493 175.502 176.300 -0.509 0.000 0.963 260 D CA 1.938 55.802 54.000 -0.226 0.000 0.863 260 D CB 0.105 40.828 40.800 -0.129 0.000 0.973 260 D HN 0.442 nan 8.370 nan 0.000 0.501 261 Y N -1.309 118.995 120.300 0.006 0.000 2.625 261 Y HA 0.459 5.009 4.550 0.001 0.000 0.338 261 Y C -0.617 175.275 175.900 -0.013 0.000 1.123 261 Y CA -1.132 56.977 58.100 0.015 0.000 1.046 261 Y CB 2.219 40.650 38.460 -0.049 0.000 1.299 261 Y HN -0.374 nan 8.280 nan 0.000 0.464 262 V N 2.770 122.791 119.914 0.179 0.000 2.841 262 V HA 0.725 4.846 4.120 0.001 0.000 0.310 262 V C -1.603 174.498 176.094 0.013 0.000 1.090 262 V CA -0.743 61.584 62.300 0.045 0.000 0.930 262 V CB 1.938 33.758 31.823 -0.005 0.000 1.014 262 V HN 0.753 nan 8.190 nan 0.000 0.425 263 M N 7.237 126.808 119.600 -0.049 0.000 2.085 263 M HA 0.611 5.091 4.480 0.001 0.000 0.309 263 M C -1.591 174.653 176.300 -0.094 0.000 0.947 263 M CA -0.189 55.066 55.300 -0.077 0.000 0.918 263 M CB 1.480 34.027 32.600 -0.088 0.000 1.504 263 M HN 0.353 nan 8.290 nan 0.000 0.420 264 V N 4.716 124.540 119.914 -0.150 0.000 2.368 264 V HA 0.367 4.487 4.120 0.001 0.000 0.266 264 V C 0.702 176.834 176.094 0.063 0.000 1.045 264 V CA 0.165 62.436 62.300 -0.049 0.000 0.899 264 V CB 0.566 32.362 31.823 -0.045 0.000 1.006 264 V HN 1.014 nan 8.190 nan 0.000 0.470 265 S N 3.318 119.052 115.700 0.057 0.000 2.539 265 S HA 0.352 4.822 4.470 0.001 0.000 0.221 265 S C 0.904 175.590 174.600 0.144 0.000 0.987 265 S CA 0.261 58.516 58.200 0.093 0.000 0.929 265 S CB 0.302 63.526 63.200 0.041 0.000 0.832 265 S HN 0.926 nan 8.310 nan 0.000 0.492 266 A N 2.634 125.525 122.820 0.119 0.000 2.507 266 A HA 0.512 4.833 4.320 0.001 0.000 0.235 266 A C 0.874 178.543 177.584 0.142 0.000 1.070 266 A CA 0.182 52.271 52.037 0.087 0.000 0.768 266 A CB -0.209 18.819 19.000 0.046 0.000 1.011 266 A HN 0.971 nan 8.150 nan 0.000 0.502 267 S N 1.270 117.016 115.700 0.077 0.000 2.580 267 S HA 0.137 4.607 4.470 0.001 0.000 0.266 267 S C 1.125 175.576 174.600 -0.248 0.000 1.354 267 S CA 0.139 58.337 58.200 -0.002 0.000 1.008 267 S CB 0.322 63.567 63.200 0.075 0.000 0.898 267 S HN 1.419 nan 8.310 nan 0.000 0.555 268 L N 2.694 123.552 121.223 -0.608 0.000 2.043 268 L HA 0.063 4.403 4.340 0.001 0.000 0.212 268 L C 2.344 179.085 176.870 -0.215 0.000 1.075 268 L CA 2.593 57.101 54.840 -0.553 0.000 0.752 268 L CB -1.612 40.200 42.059 -0.411 0.000 0.891 268 L HN 0.972 nan 8.230 nan 0.000 0.432 269 G N -1.216 107.534 108.800 -0.084 0.000 2.422 269 G HA2 -0.192 3.768 3.960 0.001 0.000 0.218 269 G HA3 -0.192 3.768 3.960 0.001 0.000 0.218 269 G C 1.547 176.450 174.900 0.006 0.000 1.146 269 G CA 1.023 46.133 45.100 0.015 0.000 0.769 269 G HN 0.359 nan 8.290 nan 0.000 0.547 270 V N 0.964 120.876 119.914 -0.004 0.000 2.343 270 V HA -0.109 4.012 4.120 0.001 0.000 0.247 270 V C 2.888 178.985 176.094 0.005 0.000 1.051 270 V CA 1.401 63.709 62.300 0.012 0.000 1.036 270 V CB -0.368 31.465 31.823 0.017 0.000 0.654 270 V HN 0.355 nan 8.190 nan 0.000 0.451 271 L N -0.451 120.747 121.223 -0.042 0.000 2.201 271 L HA -0.200 4.140 4.340 0.001 0.000 0.212 271 L C 2.440 179.218 176.870 -0.153 0.000 1.105 271 L CA 1.328 56.136 54.840 -0.053 0.000 0.775 271 L CB -0.553 41.420 42.059 -0.143 0.000 0.913 271 L HN 0.414 nan 8.230 nan 0.000 0.440 272 Q N -0.315 119.376 119.800 -0.182 0.000 2.472 272 Q HA -0.011 4.330 4.340 0.001 0.000 0.208 272 Q C 0.976 177.031 176.000 0.092 0.000 0.958 272 Q CA 0.379 56.060 55.803 -0.203 0.000 0.932 272 Q CB 0.158 28.815 28.738 -0.135 0.000 1.007 272 Q HN 0.562 nan 8.270 nan 0.000 0.508 273 S N -0.666 115.073 115.700 0.065 0.000 2.768 273 S HA 0.267 4.738 4.470 0.001 0.000 0.300 273 S C 0.039 174.698 174.600 0.098 0.000 1.122 273 S CA -0.890 57.365 58.200 0.092 0.000 0.995 273 S CB 1.177 64.402 63.200 0.042 0.000 1.195 273 S HN -0.097 nan 8.310 nan 0.000 0.547 274 D N 0.268 120.715 120.400 0.078 0.000 2.491 274 D HA 0.218 4.858 4.640 0.001 0.000 0.228 274 D C 1.135 177.467 176.300 0.054 0.000 1.183 274 D CA -0.178 53.872 54.000 0.082 0.000 0.827 274 D CB 0.117 40.969 40.800 0.087 0.000 0.989 274 D HN 0.370 nan 8.370 nan 0.000 0.494 275 L N 0.294 121.543 121.223 0.044 0.000 1.990 275 L HA -0.050 4.290 4.340 0.001 0.000 0.213 275 L C 0.581 177.455 176.870 0.007 0.000 1.072 275 L CA 1.637 56.495 54.840 0.030 0.000 0.755 275 L CB -0.001 42.086 42.059 0.046 0.000 0.889 275 L HN -0.025 nan 8.230 nan 0.000 0.432 276 I N 0.382 120.951 120.570 -0.002 0.000 2.315 276 I HA 0.167 4.337 4.170 0.001 0.000 0.291 276 I C 0.024 176.054 176.117 -0.145 0.000 1.006 276 I CA -0.230 60.999 61.300 -0.119 0.000 1.265 276 I CB 1.138 39.017 38.000 -0.201 0.000 1.387 276 I HN 0.227 nan 8.210 nan 0.000 0.475 277 Q N 6.674 126.373 119.800 -0.169 0.000 2.274 277 Q HA 0.374 4.714 4.340 0.001 0.000 0.256 277 Q C -1.576 174.304 176.000 -0.201 0.000 0.927 277 Q CA -0.468 55.286 55.803 -0.081 0.000 0.939 277 Q CB 0.942 29.665 28.738 -0.025 0.000 1.201 277 Q HN 0.446 nan 8.270 nan 0.000 0.426 278 F N 3.102 123.105 119.950 0.088 0.000 2.408 278 F HA 0.401 4.928 4.527 0.001 0.000 0.344 278 F C 0.262 176.162 175.800 0.166 0.000 1.112 278 F CA -0.390 57.709 58.000 0.166 0.000 1.096 278 F CB 1.416 40.523 39.000 0.177 0.000 1.129 278 F HN 0.425 nan 8.300 nan 0.000 0.486 279 K N 5.856 126.444 120.400 0.314 0.000 2.613 279 K HA 0.401 4.722 4.320 0.001 0.000 0.248 279 K C -2.833 173.652 176.600 -0.191 0.000 0.959 279 K CA -2.127 54.209 56.287 0.081 0.000 0.855 279 K CB 1.713 34.226 32.500 0.023 0.000 1.143 279 K HN 0.177 nan 8.250 nan 0.000 0.437 280 P HA 0.056 nan 4.420 nan 0.000 0.273 280 P C -0.913 176.460 177.300 0.123 0.000 1.250 280 P CA -0.335 62.707 63.100 -0.097 0.000 0.793 280 P CB 0.648 32.259 31.700 -0.149 0.000 1.011 281 K N 0.235 120.700 120.400 0.108 0.000 2.440 281 K HA 0.106 4.426 4.320 0.001 0.000 0.270 281 K C 0.392 177.061 176.600 0.115 0.000 0.980 281 K CA -0.163 56.208 56.287 0.139 0.000 0.953 281 K CB -0.229 32.312 32.500 0.068 0.000 0.925 281 K HN 0.359 nan 8.250 nan 0.000 0.497 282 L N 3.974 125.211 121.223 0.023 0.000 2.467 282 L HA 0.117 4.457 4.340 0.001 0.000 0.270 282 L C -1.702 175.043 176.870 -0.209 0.000 1.205 282 L CA -1.799 52.938 54.840 -0.172 0.000 0.828 282 L CB -0.068 41.737 42.059 -0.422 0.000 1.101 282 L HN 0.477 nan 8.230 nan 0.000 0.479 283 P HA 0.040 nan 4.420 nan 0.000 0.269 283 P C 0.472 177.529 177.300 -0.404 0.000 1.215 283 P CA -0.249 62.656 63.100 -0.325 0.000 0.780 283 P CB 0.547 32.031 31.700 -0.361 0.000 0.898 284 T N 0.840 115.295 114.554 -0.165 0.000 2.699 284 T HA -0.168 4.183 4.350 0.001 0.000 0.268 284 T C 1.574 176.238 174.700 -0.059 0.000 1.036 284 T CA 1.769 63.822 62.100 -0.079 0.000 1.147 284 T CB -0.603 68.282 68.868 0.028 0.000 0.862 284 T HN 0.643 nan 8.240 nan 0.000 0.446 285 W N 2.393 123.685 121.300 -0.013 0.000 2.342 285 W HA -0.108 4.552 4.660 0.001 0.000 0.297 285 W C 1.973 178.448 176.519 -0.074 0.000 1.213 285 W CA 1.271 58.601 57.345 -0.024 0.000 1.251 285 W CB -0.792 28.655 29.460 -0.021 0.000 1.136 285 W HN 0.163 nan 8.180 nan 0.000 0.526 286 K N 1.661 121.492 120.400 -0.948 0.000 2.062 286 K HA -0.086 4.234 4.320 0.001 0.000 0.205 286 K C 1.964 178.254 176.600 -0.516 0.000 1.051 286 K CA 2.209 57.841 56.287 -1.092 0.000 0.941 286 K CB -0.881 30.608 32.500 -1.684 0.000 0.719 286 K HN 0.049 nan 8.250 nan 0.000 0.440 287 V N 1.536 121.226 119.914 -0.374 0.000 2.392 287 V HA -0.217 3.903 4.120 0.001 0.000 0.249 287 V C 2.426 178.528 176.094 0.014 0.000 1.059 287 V CA 2.060 64.274 62.300 -0.143 0.000 1.051 287 V CB -0.474 31.323 31.823 -0.044 0.000 0.658 287 V HN 0.325 nan 8.190 nan 0.000 0.455 288 R N -0.173 120.333 120.500 0.011 0.000 2.092 288 R HA -0.053 4.287 4.340 0.001 0.000 0.231 288 R C 2.439 178.775 176.300 0.060 0.000 1.119 288 R CA 1.321 57.470 56.100 0.082 0.000 0.970 288 R CB -0.512 29.843 30.300 0.092 0.000 0.864 288 R HN 0.534 nan 8.270 nan 0.000 0.440 289 A N 1.313 124.132 122.820 -0.003 0.000 1.902 289 A HA -0.138 4.183 4.320 0.001 0.000 0.217 289 A C 2.126 179.652 177.584 -0.097 0.000 1.181 289 A CA 1.126 53.141 52.037 -0.036 0.000 0.623 289 A CB -0.436 18.517 19.000 -0.078 0.000 0.818 289 A HN 0.166 nan 8.150 nan 0.000 0.443 290 I N -1.965 118.484 120.570 -0.202 0.000 2.179 290 I HA -0.298 3.873 4.170 0.001 0.000 0.242 290 I C 2.273 178.236 176.117 -0.256 0.000 1.088 290 I CA 1.612 62.721 61.300 -0.318 0.000 1.357 290 I CB -0.339 37.353 38.000 -0.513 0.000 1.051 290 I HN 0.443 nan 8.210 nan 0.000 0.409 291 Y N 0.174 120.452 120.300 -0.037 0.000 2.457 291 Y HA -0.114 4.436 4.550 0.001 0.000 0.292 291 Y C 2.559 178.473 175.900 0.023 0.000 1.125 291 Y CA 0.610 58.709 58.100 -0.003 0.000 1.254 291 Y CB -0.118 38.337 38.460 -0.009 0.000 1.012 291 Y HN 0.197 nan 8.280 nan 0.000 0.555 292 Q N -0.867 119.031 119.800 0.164 0.000 2.311 292 Q HA -0.062 4.279 4.340 0.001 0.000 0.203 292 Q C 0.148 176.222 176.000 0.124 0.000 0.954 292 Q CA 0.337 56.218 55.803 0.131 0.000 0.885 292 Q CB 0.108 28.919 28.738 0.122 0.000 0.963 292 Q HN 0.281 nan 8.270 nan 0.000 0.471 293 F N 1.360 121.276 119.950 -0.056 0.000 2.378 293 F HA 0.080 4.607 4.527 0.001 0.000 0.319 293 F C 0.052 175.821 175.800 -0.051 0.000 1.155 293 F CA -0.500 57.442 58.000 -0.096 0.000 1.157 293 F CB 0.834 39.756 39.000 -0.130 0.000 1.252 293 F HN -0.138 nan 8.300 nan 0.000 0.550 294 D N 2.948 123.149 120.400 -0.331 0.000 2.168 294 D HA 0.284 4.924 4.640 0.001 0.000 0.246 294 D C -0.825 175.454 176.300 -0.035 0.000 1.050 294 D CA -0.223 53.685 54.000 -0.153 0.000 0.857 294 D CB 1.683 42.352 40.800 -0.219 0.000 1.169 294 D HN 0.320 nan 8.370 nan 0.000 0.453 295 M N 2.518 122.124 119.600 0.011 0.000 2.047 295 M HA 0.546 5.026 4.480 0.001 0.000 0.342 295 M C -0.855 175.429 176.300 -0.028 0.000 1.058 295 M CA -0.451 54.865 55.300 0.027 0.000 0.991 295 M CB 0.865 33.497 32.600 0.053 0.000 1.474 295 M HN 0.381 nan 8.290 nan 0.000 0.419 296 A N 4.162 126.924 122.820 -0.096 0.000 2.246 296 A HA 0.871 5.192 4.320 0.001 0.000 0.291 296 A C -0.997 176.411 177.584 -0.293 0.000 1.103 296 A CA -0.661 51.267 52.037 -0.180 0.000 0.844 296 A CB 0.850 19.757 19.000 -0.155 0.000 1.136 296 A HN 0.710 nan 8.150 nan 0.000 0.500 297 V N -0.348 119.419 119.914 -0.245 0.000 2.638 297 V HA 0.460 4.580 4.120 0.001 0.000 0.306 297 V C -1.366 174.684 176.094 -0.073 0.000 1.052 297 V CA -0.322 61.880 62.300 -0.164 0.000 0.885 297 V CB 1.380 33.158 31.823 -0.075 0.000 0.999 297 V HN 0.798 nan 8.190 nan 0.000 0.424 298 Y N 2.193 122.380 120.300 -0.188 0.000 2.322 298 Y HA 0.614 5.165 4.550 0.001 0.000 0.324 298 Y C -0.140 175.830 175.900 0.117 0.000 1.027 298 Y CA -0.187 57.907 58.100 -0.011 0.000 1.179 298 Y CB 1.986 40.466 38.460 0.034 0.000 1.136 298 Y HN 0.675 nan 8.280 nan 0.000 0.449 299 T N 6.668 121.247 114.554 0.041 0.000 2.756 299 T HA 0.328 4.679 4.350 0.001 0.000 0.290 299 T C -0.650 174.045 174.700 -0.009 0.000 0.985 299 T CA -0.835 61.335 62.100 0.116 0.000 0.955 299 T CB 0.512 69.431 68.868 0.085 0.000 0.930 299 T HN 0.471 nan 8.240 nan 0.000 0.451 300 K N 3.705 124.174 120.400 0.114 0.000 2.257 300 K HA 0.372 4.692 4.320 0.001 0.000 0.270 300 K C -0.293 176.213 176.600 -0.157 0.000 1.098 300 K CA -0.243 56.017 56.287 -0.045 0.000 0.943 300 K CB 0.396 32.991 32.500 0.157 0.000 1.316 300 K HN 0.578 nan 8.250 nan 0.000 0.447 301 I N 4.309 124.740 120.570 -0.232 0.000 2.308 301 I HA 0.156 4.326 4.170 0.001 0.000 0.293 301 I C -0.223 175.717 176.117 -0.295 0.000 1.078 301 I CA -0.473 60.727 61.300 -0.166 0.000 1.292 301 I CB 0.060 38.001 38.000 -0.098 0.000 1.423 301 I HN 0.281 nan 8.210 nan 0.000 0.493 302 F N 6.795 126.625 119.950 -0.199 0.000 2.385 302 F HA 0.563 5.091 4.527 0.001 0.000 0.336 302 F C 0.077 175.742 175.800 -0.226 0.000 1.100 302 F CA -0.441 57.385 58.000 -0.289 0.000 1.116 302 F CB 1.053 39.578 39.000 -0.791 0.000 1.166 302 F HN 0.201 nan 8.300 nan 0.000 0.511 303 L N 2.905 124.285 121.223 0.262 0.000 2.431 303 L HA 0.506 4.846 4.340 0.001 0.000 0.266 303 L C -0.803 176.216 176.870 0.248 0.000 0.978 303 L CA -1.027 53.938 54.840 0.209 0.000 0.822 303 L CB 2.070 44.146 42.059 0.028 0.000 1.310 303 L HN 0.339 nan 8.230 nan 0.000 0.409 304 K N 2.310 122.740 120.400 0.051 0.000 2.274 304 K HA 0.700 5.020 4.320 0.001 0.000 0.262 304 K C -1.593 174.813 176.600 -0.323 0.000 0.961 304 K CA -0.129 56.117 56.287 -0.069 0.000 0.833 304 K CB 0.771 33.119 32.500 -0.253 0.000 1.102 304 K HN 0.271 nan 8.250 nan 0.000 0.436 305 F N 4.819 124.927 119.950 0.264 0.000 2.561 305 F HA 0.412 4.939 4.527 0.001 0.000 0.321 305 F C -1.302 174.601 175.800 0.171 0.000 1.065 305 F CA -2.122 56.038 58.000 0.267 0.000 0.934 305 F CB 2.013 41.287 39.000 0.456 0.000 1.215 305 F HN 0.509 nan 8.300 nan 0.000 0.471 306 P HA -0.030 nan 4.420 nan 0.000 0.229 306 P C -0.655 176.728 177.300 0.139 0.000 1.160 306 P CA 0.952 64.156 63.100 0.173 0.000 0.777 306 P CB 0.238 32.013 31.700 0.125 0.000 0.814 307 R N -1.862 118.742 120.500 0.174 0.000 2.712 307 R HA 0.441 4.782 4.340 0.001 0.000 0.272 307 R C -0.949 175.307 176.300 -0.072 0.000 1.032 307 R CA -1.083 55.033 56.100 0.026 0.000 0.874 307 R CB 0.960 31.254 30.300 -0.009 0.000 1.256 307 R HN -0.261 nan 8.270 nan 0.000 0.468 308 K N 1.153 121.310 120.400 -0.406 0.000 2.118 308 K HA 0.253 4.574 4.320 0.001 0.000 0.264 308 K C -0.616 175.429 176.600 -0.925 0.000 1.000 308 K CA -0.421 55.150 56.287 -1.194 0.000 0.929 308 K CB 0.606 32.275 32.500 -1.385 0.000 1.021 308 K HN 0.679 nan 8.250 nan 0.000 0.463 309 F N -0.400 118.910 119.950 -1.067 0.000 2.974 309 F HA 0.339 4.867 4.527 0.001 0.000 0.357 309 F C -0.689 174.667 175.800 -0.740 0.000 1.114 309 F CA -1.262 56.341 58.000 -0.661 0.000 1.099 309 F CB -0.432 38.284 39.000 -0.473 0.000 1.205 309 F HN 0.470 nan 8.300 nan 0.000 0.535 310 W N 1.279 121.882 121.300 -1.163 0.000 2.576 310 W HA 0.897 5.558 4.660 0.001 0.000 0.360 310 W C -2.983 173.180 176.519 -0.593 0.000 1.109 310 W CA -2.943 53.735 57.345 -1.113 0.000 1.237 310 W CB -0.513 28.216 29.460 -1.219 0.000 1.369 310 W HN -0.343 nan 8.180 nan 0.000 0.609 311 P HA 0.195 nan 4.420 nan 0.000 0.275 311 P C -0.931 176.328 177.300 -0.067 0.000 1.228 311 P CA -0.111 62.908 63.100 -0.134 0.000 0.786 311 P CB 0.937 32.613 31.700 -0.040 0.000 0.927 312 E N 0.386 120.519 120.200 -0.111 0.000 2.312 312 E HA 0.725 5.075 4.350 0.001 0.000 0.267 312 E C -0.343 176.209 176.600 -0.080 0.000 0.894 312 E CA -0.866 55.493 56.400 -0.069 0.000 0.773 312 E CB 2.065 31.706 29.700 -0.100 0.000 1.241 312 E HN 0.667 nan 8.360 nan 0.000 0.432 313 G N 1.412 110.163 108.800 -0.081 0.000 2.361 313 G HA2 -0.075 3.886 3.960 0.001 0.000 0.331 313 G HA3 -0.075 3.886 3.960 0.001 0.000 0.331 313 G C -1.283 173.535 174.900 -0.137 0.000 1.324 313 G CA -1.088 43.954 45.100 -0.095 0.000 0.984 313 G HN 0.413 nan 8.290 nan 0.000 0.586 314 K N 0.361 120.658 120.400 -0.172 0.000 2.453 314 K HA 0.384 4.704 4.320 0.001 0.000 0.280 314 K C 1.483 177.795 176.600 -0.480 0.000 1.045 314 K CA 1.582 57.683 56.287 -0.310 0.000 1.059 314 K CB -0.193 32.127 32.500 -0.300 0.000 0.901 314 K HN 2.344 nan 8.250 nan 0.000 0.475 315 G N 4.165 112.611 108.800 -0.591 0.000 2.184 315 G HA2 -0.266 3.695 3.960 0.001 0.000 0.264 315 G HA3 -0.266 3.695 3.960 0.001 0.000 0.264 315 G C 0.753 175.617 174.900 -0.060 0.000 0.975 315 G CA 0.163 44.983 45.100 -0.467 0.000 0.642 315 G HN 0.676 nan 8.290 nan 0.000 0.536 316 R N 0.452 120.900 120.500 -0.087 0.000 2.275 316 R HA 0.153 4.493 4.340 0.001 0.000 0.199 316 R C 1.999 178.310 176.300 0.017 0.000 0.989 316 R CA 0.943 57.039 56.100 -0.007 0.000 1.016 316 R CB -0.390 29.884 30.300 -0.043 0.000 0.918 316 R HN 0.761 nan 8.270 nan 0.000 0.473 317 E N 0.056 120.191 120.200 -0.107 0.000 2.070 317 E HA -0.140 4.211 4.350 0.001 0.000 0.197 317 E C -0.559 175.790 176.600 -0.418 0.000 1.004 317 E CA 1.039 57.214 56.400 -0.375 0.000 0.805 317 E CB 0.117 29.411 29.700 -0.676 0.000 0.744 317 E HN 0.102 nan 8.360 nan 0.000 0.451 318 F N 0.129 120.177 119.950 0.163 0.000 2.458 318 F HA 0.384 4.911 4.527 0.001 0.000 0.336 318 F C -0.365 175.652 175.800 0.363 0.000 1.114 318 F CA -1.183 56.937 58.000 0.200 0.000 0.987 318 F CB 1.359 40.480 39.000 0.201 0.000 1.130 318 F HN -0.088 nan 8.300 nan 0.000 0.458 319 F N 1.015 121.155 119.950 0.316 0.000 2.626 319 F HA 0.880 5.407 4.527 0.001 0.000 0.311 319 F C -1.970 174.042 175.800 0.353 0.000 1.088 319 F CA -1.426 56.763 58.000 0.315 0.000 0.949 319 F CB 1.487 40.708 39.000 0.368 0.000 1.322 319 F HN 0.157 nan 8.300 nan 0.000 0.461 320 L N 1.703 123.217 121.223 0.484 0.000 2.354 320 L HA 0.464 4.804 4.340 0.001 0.000 0.264 320 L C -1.697 175.495 176.870 0.537 0.000 1.008 320 L CA -1.191 53.880 54.840 0.385 0.000 0.819 320 L CB 2.447 44.631 42.059 0.209 0.000 1.339 320 L HN 0.720 nan 8.230 nan 0.000 0.420 321 Y N 1.557 122.062 120.300 0.341 0.000 2.356 321 Y HA 0.570 5.121 4.550 0.001 0.000 0.334 321 Y C 0.053 176.094 175.900 0.236 0.000 0.958 321 Y CA -1.238 57.039 58.100 0.295 0.000 1.196 321 Y CB 1.538 40.187 38.460 0.316 0.000 1.137 321 Y HN 0.565 nan 8.280 nan 0.000 0.485 322 A N 5.109 127.859 122.820 -0.117 0.000 2.990 322 A HA 0.348 4.668 4.320 0.001 0.000 0.282 322 A C 0.461 177.825 177.584 -0.365 0.000 1.688 322 A CA -0.009 51.949 52.037 -0.132 0.000 1.391 322 A CB -0.808 18.255 19.000 0.105 0.000 1.112 322 A HN 0.654 nan 8.150 nan 0.000 0.588 323 S N 0.898 116.347 115.700 -0.418 0.000 2.593 323 S HA 0.229 4.700 4.470 0.001 0.000 0.269 323 S C 1.612 176.162 174.600 -0.083 0.000 1.334 323 S CA 0.114 58.150 58.200 -0.273 0.000 1.015 323 S CB 0.576 63.808 63.200 0.053 0.000 0.912 323 S HN 1.115 nan 8.310 nan 0.000 0.541 324 S N 2.590 118.268 115.700 -0.037 0.000 2.562 324 S HA 0.086 4.556 4.470 0.001 0.000 0.221 324 S C 0.753 175.347 174.600 -0.010 0.000 0.975 324 S CA -0.052 58.141 58.200 -0.011 0.000 0.918 324 S CB -0.188 63.011 63.200 -0.002 0.000 0.772 324 S HN 0.708 nan 8.310 nan 0.000 0.531 325 R N 2.101 122.595 120.500 -0.010 0.000 2.215 325 R HA 0.317 4.658 4.340 0.001 0.000 0.337 325 R C -0.118 176.195 176.300 0.021 0.000 1.010 325 R CA -0.705 55.383 56.100 -0.021 0.000 0.871 325 R CB 0.539 30.768 30.300 -0.117 0.000 1.134 325 R HN 0.272 nan 8.270 nan 0.000 0.477 326 R N 2.817 123.326 120.500 0.015 0.000 2.537 326 R HA -0.040 4.301 4.340 0.001 0.000 0.281 326 R C 0.596 176.885 176.300 -0.019 0.000 0.988 326 R CA 1.833 57.944 56.100 0.018 0.000 1.077 326 R CB 0.190 30.526 30.300 0.060 0.000 0.932 326 R HN 0.980 nan 8.270 nan 0.000 0.409 327 G N 2.974 111.653 108.800 -0.202 0.000 2.168 327 G HA2 -0.340 3.620 3.960 0.001 0.000 0.263 327 G HA3 -0.340 3.620 3.960 0.001 0.000 0.263 327 G C -0.396 174.322 174.900 -0.304 0.000 0.977 327 G CA 0.448 45.234 45.100 -0.522 0.000 0.659 327 G HN 0.702 nan 8.290 nan 0.000 0.533 328 Y N 1.147 121.309 120.300 -0.230 0.000 2.539 328 Y HA 0.442 4.993 4.550 0.001 0.000 0.352 328 Y C 1.120 177.027 175.900 0.012 0.000 1.004 328 Y CA -0.867 57.142 58.100 -0.151 0.000 1.278 328 Y CB -0.620 37.855 38.460 0.024 0.000 1.136 328 Y HN 0.357 nan 8.280 nan 0.000 0.528 329 Y N 2.781 122.868 120.300 -0.356 0.000 2.973 329 Y HA -0.328 4.222 4.550 0.001 0.000 0.210 329 Y C 1.576 177.447 175.900 -0.048 0.000 1.191 329 Y CA 0.537 58.444 58.100 -0.321 0.000 0.991 329 Y CB -1.089 37.166 38.460 -0.341 0.000 1.231 329 Y HN 0.832 nan 8.280 nan 0.000 0.504 330 G N -0.760 107.989 108.800 -0.085 0.000 2.595 330 G HA2 0.244 4.204 3.960 0.001 0.000 0.213 330 G HA3 0.244 4.204 3.960 0.001 0.000 0.213 330 G C 0.152 175.075 174.900 0.037 0.000 1.141 330 G CA 0.552 45.675 45.100 0.039 0.000 0.806 330 G HN 0.186 nan 8.290 nan 0.000 0.530 331 V N 0.811 120.593 119.914 -0.220 0.000 2.378 331 V HA 0.523 4.643 4.120 0.001 0.000 0.288 331 V C -1.108 174.712 176.094 -0.456 0.000 1.016 331 V CA -1.013 61.145 62.300 -0.236 0.000 0.840 331 V CB 1.011 32.589 31.823 -0.409 0.000 0.994 331 V HN 0.278 nan 8.190 nan 0.000 0.431 332 W N 2.649 123.693 121.300 -0.426 0.000 2.639 332 W HA 0.745 5.406 4.660 0.001 0.000 0.347 332 W C -0.001 176.130 176.519 -0.647 0.000 1.067 332 W CA -0.463 56.447 57.345 -0.724 0.000 1.218 332 W CB 1.495 29.980 29.460 -1.625 0.000 1.393 332 W HN 0.450 nan 8.180 nan 0.000 0.557 333 Q N 2.066 121.660 119.800 -0.342 0.000 2.289 333 Q HA 0.335 4.675 4.340 0.001 0.000 0.270 333 Q C -1.270 174.287 176.000 -0.738 0.000 1.038 333 Q CA -0.729 54.792 55.803 -0.470 0.000 0.812 333 Q CB 2.098 30.634 28.738 -0.337 0.000 1.300 333 Q HN 0.555 nan 8.270 nan 0.000 0.427 334 E N 2.323 122.112 120.200 -0.685 0.000 2.195 334 E HA 0.342 4.692 4.350 0.001 0.000 0.271 334 E C -1.172 174.988 176.600 -0.734 0.000 0.923 334 E CA -0.591 55.426 56.400 -0.639 0.000 0.790 334 E CB 0.781 30.281 29.700 -0.333 0.000 1.155 334 E HN 0.530 nan 8.360 nan 0.000 0.402 335 F N 1.493 121.411 119.950 -0.054 0.000 2.819 335 F HA 0.166 4.694 4.527 0.001 0.000 0.294 335 F C 1.413 177.135 175.800 -0.131 0.000 1.166 335 F CA -0.365 57.544 58.000 -0.152 0.000 1.374 335 F CB 0.047 39.063 39.000 0.026 0.000 0.956 335 F HN 0.692 nan 8.300 nan 0.000 0.509 336 E N 0.807 121.024 120.200 0.027 0.000 2.097 336 E HA -0.269 4.081 4.350 0.001 0.000 0.196 336 E C 1.457 178.009 176.600 -0.080 0.000 1.000 336 E CA 1.600 58.008 56.400 0.014 0.000 0.804 336 E CB -0.251 29.445 29.700 -0.007 0.000 0.740 336 E HN 0.466 nan 8.360 nan 0.000 0.454 337 K N 0.264 120.530 120.400 -0.224 0.000 2.044 337 K HA -0.094 4.226 4.320 0.001 0.000 0.204 337 K C 2.357 178.606 176.600 -0.586 0.000 1.049 337 K CA 1.553 57.629 56.287 -0.352 0.000 0.945 337 K CB -0.042 32.125 32.500 -0.555 0.000 0.724 337 K HN 0.033 nan 8.250 nan 0.000 0.440 338 Q N -0.277 119.034 119.800 -0.816 0.000 2.049 338 Q HA -0.062 4.278 4.340 0.001 0.000 0.198 338 Q C 0.150 175.789 176.000 -0.600 0.000 0.971 338 Q CA 1.390 56.608 55.803 -0.975 0.000 0.833 338 Q CB 0.154 28.048 28.738 -1.408 0.000 0.896 338 Q HN 0.400 nan 8.270 nan 0.000 0.434 339 Y N -1.330 118.964 120.300 -0.010 0.000 2.470 339 Y HA 0.293 4.844 4.550 0.001 0.000 0.352 339 Y C -1.902 174.044 175.900 0.078 0.000 0.967 339 Y CA -2.215 55.907 58.100 0.036 0.000 1.121 339 Y CB 1.001 39.473 38.460 0.021 0.000 1.149 339 Y HN 0.105 nan 8.280 nan 0.000 0.641 340 P HA -0.239 nan 4.420 nan 0.000 0.218 340 P C 0.718 178.085 177.300 0.113 0.000 1.152 340 P CA 1.787 64.948 63.100 0.102 0.000 0.857 340 P CB 0.393 32.132 31.700 0.065 0.000 0.787 341 D N -2.143 118.328 120.400 0.118 0.000 2.363 341 D HA 0.213 4.854 4.640 0.001 0.000 0.214 341 D C 1.651 178.017 176.300 0.110 0.000 1.093 341 D CA 0.183 54.237 54.000 0.090 0.000 0.837 341 D CB 0.283 41.112 40.800 0.050 0.000 0.948 341 D HN 0.083 nan 8.370 nan 0.000 0.507 342 A N 1.307 124.230 122.820 0.173 0.000 1.930 342 A HA -0.156 4.164 4.320 0.001 0.000 0.217 342 A C 0.904 178.636 177.584 0.247 0.000 1.175 342 A CA 0.659 52.807 52.037 0.186 0.000 0.627 342 A CB -0.088 19.023 19.000 0.185 0.000 0.815 342 A HN 0.188 nan 8.150 nan 0.000 0.443 343 N N -1.742 117.173 118.700 0.358 0.000 2.758 343 N HA -0.118 4.622 4.740 0.001 0.000 0.248 343 N C -0.759 175.151 175.510 0.666 0.000 1.076 343 N CA 1.012 54.383 53.050 0.533 0.000 0.696 343 N CB -1.820 36.889 38.487 0.371 0.000 0.979 343 N HN 0.267 nan 8.380 nan 0.000 0.550 344 V N 0.642 120.913 119.914 0.597 0.000 2.628 344 V HA 0.626 4.746 4.120 0.001 0.000 0.306 344 V C 0.553 176.917 176.094 0.450 0.000 1.045 344 V CA -0.672 61.970 62.300 0.571 0.000 0.905 344 V CB 2.502 34.686 31.823 0.601 0.000 0.997 344 V HN 0.146 nan 8.190 nan 0.000 0.436 345 L N 4.105 125.551 121.223 0.373 0.000 2.333 345 L HA 0.679 5.020 4.340 0.001 0.000 0.263 345 L C -1.304 175.715 176.870 0.247 0.000 1.014 345 L CA -0.934 53.977 54.840 0.120 0.000 0.820 345 L CB 2.224 44.331 42.059 0.079 0.000 1.352 345 L HN 0.466 nan 8.230 nan 0.000 0.421 346 L N 2.075 123.317 121.223 0.032 0.000 2.406 346 L HA 0.679 5.019 4.340 0.001 0.000 0.272 346 L C -1.343 175.301 176.870 -0.378 0.000 0.980 346 L CA -0.366 54.375 54.840 -0.166 0.000 0.831 346 L CB 1.852 43.881 42.059 -0.050 0.000 1.253 346 L HN 0.305 nan 8.230 nan 0.000 0.406 347 V N 4.652 124.207 119.914 -0.598 0.000 2.555 347 V HA 0.712 4.832 4.120 0.001 0.000 0.302 347 V C -0.389 175.380 176.094 -0.542 0.000 1.038 347 V CA 0.030 61.736 62.300 -0.989 0.000 0.887 347 V CB 2.209 32.958 31.823 -1.790 0.000 0.991 347 V HN 0.942 nan 8.190 nan 0.000 0.434 348 T N 6.492 120.779 114.554 -0.446 0.000 2.794 348 T HA 0.671 5.021 4.350 0.001 0.000 0.280 348 T C -0.387 174.170 174.700 -0.237 0.000 0.987 348 T CA -0.235 61.690 62.100 -0.292 0.000 0.993 348 T CB 1.350 70.116 68.868 -0.170 0.000 0.939 348 T HN 1.021 nan 8.240 nan 0.000 0.449 349 V N 0.711 120.501 119.914 -0.207 0.000 3.126 349 V HA 1.032 5.152 4.120 0.001 0.000 0.314 349 V C -0.256 175.806 176.094 -0.053 0.000 1.138 349 V CA -0.907 61.323 62.300 -0.117 0.000 1.034 349 V CB 1.875 33.567 31.823 -0.217 0.000 1.075 349 V HN 1.015 nan 8.190 nan 0.000 0.442 350 T N -2.532 112.054 114.554 0.053 0.000 2.754 350 T HA 0.634 4.984 4.350 0.001 0.000 0.296 350 T C 0.041 174.745 174.700 0.007 0.000 1.205 350 T CA 0.527 62.652 62.100 0.042 0.000 1.009 350 T CB 1.499 70.422 68.868 0.093 0.000 1.368 350 T HN 1.606 nan 8.240 nan 0.000 0.509 351 D N 0.418 120.793 120.400 -0.042 0.000 3.740 351 D HA -0.286 4.355 4.640 0.001 0.000 0.147 351 D C 1.324 177.545 176.300 -0.132 0.000 0.885 351 D CA 2.289 56.236 54.000 -0.089 0.000 1.051 351 D CB -1.021 39.768 40.800 -0.019 0.000 0.480 351 D HN 0.837 nan 8.370 nan 0.000 0.469 352 E N -0.254 119.895 120.200 -0.084 0.000 2.085 352 E HA -0.206 4.145 4.350 0.001 0.000 0.194 352 E C 2.012 178.558 176.600 -0.089 0.000 0.994 352 E CA 1.295 57.637 56.400 -0.097 0.000 0.801 352 E CB -0.150 29.521 29.700 -0.048 0.000 0.743 352 E HN 0.364 nan 8.360 nan 0.000 0.453 353 E N 0.397 120.561 120.200 -0.060 0.000 2.072 353 E HA -0.107 4.244 4.350 0.001 0.000 0.191 353 E C 2.259 178.810 176.600 -0.081 0.000 0.985 353 E CA 0.679 57.034 56.400 -0.075 0.000 0.801 353 E CB -0.138 29.486 29.700 -0.127 0.000 0.750 353 E HN 0.070 nan 8.360 nan 0.000 0.452 354 S N 0.843 116.493 115.700 -0.084 0.000 2.356 354 S HA -0.119 4.351 4.470 0.001 0.000 0.223 354 S C 1.914 176.469 174.600 -0.076 0.000 1.032 354 S CA 0.941 59.108 58.200 -0.054 0.000 1.005 354 S CB -0.132 63.040 63.200 -0.048 0.000 0.867 354 S HN 0.242 nan 8.310 nan 0.000 0.449 355 R N 0.768 121.121 120.500 -0.246 0.000 2.096 355 R HA -0.017 4.323 4.340 0.001 0.000 0.235 355 R C 2.584 178.842 176.300 -0.069 0.000 1.127 355 R CA 1.084 56.944 56.100 -0.399 0.000 0.968 355 R CB -0.247 29.570 30.300 -0.805 0.000 0.861 355 R HN 0.326 nan 8.270 nan 0.000 0.440 356 R N 1.139 121.612 120.500 -0.045 0.000 2.066 356 R HA -0.088 4.253 4.340 0.001 0.000 0.232 356 R C 2.178 178.527 176.300 0.082 0.000 1.131 356 R CA 1.382 57.502 56.100 0.034 0.000 0.955 356 R CB -0.198 30.117 30.300 0.025 0.000 0.851 356 R HN 0.143 nan 8.270 nan 0.000 0.432 357 I N 0.921 121.531 120.570 0.067 0.000 2.286 357 I HA -0.225 3.945 4.170 0.001 0.000 0.248 357 I C 2.088 178.282 176.117 0.128 0.000 1.115 357 I CA 1.339 62.699 61.300 0.099 0.000 1.392 357 I CB -0.261 37.786 38.000 0.078 0.000 1.065 357 I HN 0.307 nan 8.210 nan 0.000 0.418 358 E N 0.496 120.793 120.200 0.163 0.000 2.204 358 E HA -0.256 4.094 4.350 0.001 0.000 0.195 358 E C 1.891 178.606 176.600 0.192 0.000 0.990 358 E CA 0.980 57.505 56.400 0.209 0.000 0.821 358 E CB -0.080 29.836 29.700 0.361 0.000 0.750 358 E HN 0.619 nan 8.360 nan 0.000 0.477 359 Q N 0.286 120.208 119.800 0.204 0.000 2.444 359 Q HA -0.028 4.312 4.340 0.001 0.000 0.206 359 Q C 0.724 176.793 176.000 0.115 0.000 0.948 359 Q CA 0.212 56.115 55.803 0.167 0.000 0.946 359 Q CB 0.245 29.102 28.738 0.198 0.000 1.027 359 Q HN 0.328 nan 8.270 nan 0.000 0.513 360 Q N -0.378 119.487 119.800 0.109 0.000 2.418 360 Q HA 0.509 4.850 4.340 0.001 0.000 0.276 360 Q C -0.410 175.640 176.000 0.083 0.000 1.081 360 Q CA -0.864 54.993 55.803 0.092 0.000 0.864 360 Q CB 1.154 29.951 28.738 0.099 0.000 1.384 360 Q HN -0.020 nan 8.270 nan 0.000 0.467 361 S N -0.099 115.645 115.700 0.072 0.000 2.614 361 S HA 0.066 4.536 4.470 0.001 0.000 0.265 361 S C 0.067 174.709 174.600 0.069 0.000 1.303 361 S CA -0.125 58.113 58.200 0.063 0.000 1.000 361 S CB 0.667 63.899 63.200 0.053 0.000 0.935 361 S HN 0.650 nan 8.310 nan 0.000 0.551 362 D N 0.787 121.224 120.400 0.062 0.000 2.144 362 D HA -0.064 4.576 4.640 0.001 0.000 0.199 362 D C 1.816 178.153 176.300 0.061 0.000 0.984 362 D CA 1.125 55.163 54.000 0.064 0.000 0.834 362 D CB -0.158 40.677 40.800 0.059 0.000 0.955 362 D HN 0.595 nan 8.370 nan 0.000 0.465 363 E N 0.287 120.520 120.200 0.055 0.000 2.110 363 E HA -0.175 4.175 4.350 0.001 0.000 0.193 363 E C 2.015 178.650 176.600 0.058 0.000 0.988 363 E CA 0.684 57.115 56.400 0.052 0.000 0.804 363 E CB -0.223 29.505 29.700 0.045 0.000 0.745 363 E HN 0.256 nan 8.360 nan 0.000 0.458 364 Q N 0.517 120.358 119.800 0.067 0.000 2.079 364 Q HA -0.072 4.268 4.340 0.001 0.000 0.200 364 Q C 2.010 178.067 176.000 0.094 0.000 0.974 364 Q CA 1.985 57.836 55.803 0.079 0.000 0.840 364 Q CB -0.576 28.213 28.738 0.086 0.000 0.898 364 Q HN 0.159 nan 8.270 nan 0.000 0.430 365 T N 0.492 115.106 114.554 0.099 0.000 2.746 365 T HA -0.150 4.201 4.350 0.001 0.000 0.267 365 T C 1.581 176.307 174.700 0.043 0.000 1.039 365 T CA 1.557 63.727 62.100 0.117 0.000 1.142 365 T CB -0.243 68.700 68.868 0.124 0.000 0.866 365 T HN 0.404 nan 8.240 nan 0.000 0.444 366 K N 1.166 121.590 120.400 0.040 0.000 2.063 366 K HA -0.072 4.248 4.320 0.001 0.000 0.208 366 K C 2.415 179.026 176.600 0.019 0.000 1.048 366 K CA 1.370 57.670 56.287 0.022 0.000 0.928 366 K CB -0.348 32.175 32.500 0.038 0.000 0.713 366 K HN 0.267 nan 8.250 nan 0.000 0.442 367 A N 1.121 123.964 122.820 0.038 0.000 1.933 367 A HA -0.188 4.132 4.320 0.001 0.000 0.218 367 A C 1.844 179.451 177.584 0.039 0.000 1.175 367 A CA 1.757 53.820 52.037 0.043 0.000 0.628 367 A CB -0.487 18.547 19.000 0.056 0.000 0.814 367 A HN 0.518 nan 8.150 nan 0.000 0.444 368 E N -0.285 119.945 120.200 0.049 0.000 2.077 368 E HA -0.153 4.197 4.350 0.001 0.000 0.193 368 E C 1.854 178.387 176.600 -0.112 0.000 0.989 368 E CA 1.257 57.703 56.400 0.077 0.000 0.800 368 E CB -0.293 29.546 29.700 0.232 0.000 0.746 368 E HN 0.701 nan 8.360 nan 0.000 0.452 369 I N 0.642 121.035 120.570 -0.296 0.000 2.315 369 I HA -0.255 3.915 4.170 0.001 0.000 0.248 369 I C 2.261 178.328 176.117 -0.083 0.000 1.117 369 I CA 0.666 61.740 61.300 -0.376 0.000 1.404 369 I CB -0.145 37.659 38.000 -0.326 0.000 1.071 369 I HN 0.183 nan 8.210 nan 0.000 0.419 370 M N 0.060 119.657 119.600 -0.005 0.000 2.213 370 M HA -0.206 4.275 4.480 0.001 0.000 0.263 370 M C 2.240 178.529 176.300 -0.017 0.000 1.062 370 M CA 1.703 57.017 55.300 0.024 0.000 1.105 370 M CB -1.195 31.431 32.600 0.043 0.000 1.385 370 M HN 0.335 nan 8.290 nan 0.000 0.417 371 Q N -0.694 119.105 119.800 -0.001 0.000 2.124 371 Q HA -0.102 4.238 4.340 0.001 0.000 0.202 371 Q C 2.262 178.255 176.000 -0.011 0.000 0.977 371 Q CA 1.298 57.111 55.803 0.017 0.000 0.850 371 Q CB -0.336 28.448 28.738 0.078 0.000 0.901 371 Q HN 0.322 nan 8.270 nan 0.000 0.429 372 V N 1.250 121.136 119.914 -0.047 0.000 2.307 372 V HA -0.238 3.882 4.120 0.001 0.000 0.245 372 V C 2.177 178.087 176.094 -0.306 0.000 1.045 372 V CA 1.508 63.697 62.300 -0.184 0.000 1.024 372 V CB -0.412 31.283 31.823 -0.214 0.000 0.651 372 V HN 0.318 nan 8.190 nan 0.000 0.449 373 L N -0.705 120.399 121.223 -0.199 0.000 2.093 373 L HA -0.160 4.180 4.340 0.001 0.000 0.208 373 L C 2.705 179.510 176.870 -0.108 0.000 1.085 373 L CA 1.534 56.278 54.840 -0.161 0.000 0.755 373 L CB -0.534 41.480 42.059 -0.076 0.000 0.904 373 L HN 0.217 nan 8.230 nan 0.000 0.435 374 R N 0.074 120.504 120.500 -0.117 0.000 2.120 374 R HA -0.141 4.199 4.340 0.001 0.000 0.234 374 R C 2.226 178.489 176.300 -0.062 0.000 1.123 374 R CA 1.145 57.191 56.100 -0.090 0.000 0.975 374 R CB -0.108 30.149 30.300 -0.071 0.000 0.866 374 R HN 0.354 nan 8.270 nan 0.000 0.446 375 K N -0.076 120.280 120.400 -0.074 0.000 2.155 375 K HA -0.015 4.306 4.320 0.001 0.000 0.203 375 K C 1.988 178.536 176.600 -0.086 0.000 1.052 375 K CA 1.095 57.364 56.287 -0.030 0.000 0.948 375 K CB 0.036 32.576 32.500 0.065 0.000 0.728 375 K HN 0.140 nan 8.250 nan 0.000 0.448 376 M N -0.323 119.109 119.600 -0.279 0.000 2.254 376 M HA -0.041 4.439 4.480 0.001 0.000 0.265 376 M C 0.133 175.973 176.300 -0.767 0.000 1.066 376 M CA 1.416 56.371 55.300 -0.574 0.000 1.123 376 M CB 0.278 32.191 32.600 -1.144 0.000 1.388 376 M HN -0.032 nan 8.290 nan 0.000 0.425 377 F N -0.204 119.688 119.950 -0.097 0.000 2.471 377 F HA 0.291 4.819 4.527 0.001 0.000 0.318 377 F C -1.705 174.065 175.800 -0.050 0.000 1.308 377 F CA -1.891 56.083 58.000 -0.045 0.000 1.162 377 F CB 0.116 39.095 39.000 -0.035 0.000 1.383 377 F HN -0.070 nan 8.300 nan 0.000 0.552 378 P HA -0.113 nan 4.420 nan 0.000 0.220 378 P C 1.673 178.998 177.300 0.041 0.000 1.148 378 P CA 1.163 64.282 63.100 0.031 0.000 0.803 378 P CB 0.255 31.963 31.700 0.014 0.000 0.782 379 G N -0.702 108.141 108.800 0.071 0.000 2.848 379 G HA2 -0.051 3.909 3.960 0.001 0.000 0.208 379 G HA3 -0.051 3.909 3.960 0.001 0.000 0.208 379 G C 0.751 175.675 174.900 0.039 0.000 1.152 379 G CA 0.224 45.355 45.100 0.051 0.000 0.789 379 G HN 0.193 nan 8.290 nan 0.000 0.531 380 K N 0.536 120.966 120.400 0.050 0.000 2.221 380 K HA 0.263 4.583 4.320 0.001 0.000 0.243 380 K C -1.472 175.096 176.600 -0.054 0.000 0.968 380 K CA -0.822 55.466 56.287 0.001 0.000 0.846 380 K CB 1.902 34.412 32.500 0.017 0.000 1.141 380 K HN -0.054 nan 8.250 nan 0.000 0.434 381 D N 2.001 122.356 120.400 -0.074 0.000 2.411 381 D HA 0.118 4.758 4.640 0.001 0.000 0.225 381 D C -0.789 175.407 176.300 -0.174 0.000 1.156 381 D CA -0.433 53.511 54.000 -0.093 0.000 0.874 381 D CB 0.431 41.193 40.800 -0.062 0.000 1.034 381 D HN 0.036 nan 8.370 nan 0.000 0.502 382 V N 7.098 126.848 119.914 -0.273 0.000 2.408 382 V HA 0.257 4.377 4.120 0.001 0.000 0.267 382 V C -1.624 174.271 176.094 -0.332 0.000 1.047 382 V CA -1.186 60.781 62.300 -0.555 0.000 0.937 382 V CB 0.867 32.250 31.823 -0.734 0.000 0.999 382 V HN 0.524 nan 8.190 nan 0.000 0.472 383 P HA 0.225 nan 4.420 nan 0.000 0.278 383 P C -0.603 176.790 177.300 0.156 0.000 1.238 383 P CA -0.535 62.577 63.100 0.020 0.000 0.794 383 P CB 0.839 32.637 31.700 0.163 0.000 0.955 384 D N 0.548 121.039 120.400 0.150 0.000 2.424 384 D HA 0.216 4.856 4.640 0.001 0.000 0.244 384 D C 0.499 176.962 176.300 0.272 0.000 1.134 384 D CA 0.385 54.496 54.000 0.185 0.000 0.881 384 D CB 0.605 41.462 40.800 0.096 0.000 1.191 384 D HN 0.357 nan 8.370 nan 0.000 0.445 385 A N 1.822 124.770 122.820 0.214 0.000 2.498 385 A HA 0.205 4.525 4.320 0.001 0.000 0.239 385 A C 1.321 178.861 177.584 -0.073 0.000 1.068 385 A CA 0.009 51.917 52.037 -0.215 0.000 0.766 385 A CB 0.111 18.823 19.000 -0.480 0.000 1.003 385 A HN 0.616 nan 8.150 nan 0.000 0.497 386 T N -1.081 113.422 114.554 -0.085 0.000 3.081 386 T HA 0.208 4.559 4.350 0.001 0.000 0.250 386 T C 0.168 174.842 174.700 -0.045 0.000 1.100 386 T CA 0.683 62.763 62.100 -0.033 0.000 1.038 386 T CB -0.014 68.841 68.868 -0.023 0.000 0.962 386 T HN 0.622 nan 8.240 nan 0.000 0.516 387 D N -0.275 120.092 120.400 -0.054 0.000 2.654 387 D HA 0.582 5.222 4.640 0.001 0.000 0.231 387 D C -1.766 174.664 176.300 0.216 0.000 1.239 387 D CA -0.628 53.396 54.000 0.041 0.000 0.790 387 D CB 2.920 43.658 40.800 -0.104 0.000 1.480 387 D HN 0.254 nan 8.370 nan 0.000 0.442 388 I N 1.648 122.398 120.570 0.300 0.000 2.827 388 I HA 0.518 4.688 4.170 0.001 0.000 0.298 388 I C -2.111 174.112 176.117 0.178 0.000 1.235 388 I CA -0.883 60.557 61.300 0.233 0.000 1.021 388 I CB 2.186 40.244 38.000 0.097 0.000 1.259 388 I HN 0.254 nan 8.210 nan 0.000 0.427 389 L N 8.209 129.401 121.223 -0.051 0.000 2.404 389 L HA 0.612 4.952 4.340 0.001 0.000 0.272 389 L C -1.684 175.188 176.870 0.004 0.000 0.980 389 L CA -0.370 54.425 54.840 -0.076 0.000 0.836 389 L CB 1.731 43.555 42.059 -0.392 0.000 1.238 389 L HN 0.313 nan 8.230 nan 0.000 0.408 390 V N 6.720 126.656 119.914 0.036 0.000 2.293 390 V HA 0.467 4.588 4.120 0.001 0.000 0.275 390 V C -2.028 174.095 176.094 0.050 0.000 1.021 390 V CA -1.277 61.058 62.300 0.058 0.000 0.815 390 V CB 0.858 32.720 31.823 0.065 0.000 1.025 390 V HN 0.712 nan 8.190 nan 0.000 0.448 391 P HA 0.335 nan 4.420 nan 0.000 0.271 391 P C -0.183 177.113 177.300 -0.007 0.000 1.216 391 P CA -0.213 62.873 63.100 -0.023 0.000 0.771 391 P CB 0.503 32.270 31.700 0.111 0.000 0.864 392 R N 2.267 122.689 120.500 -0.130 0.000 3.194 392 R HA 0.170 4.511 4.340 0.001 0.000 0.306 392 R C 0.348 176.675 176.300 0.046 0.000 1.347 392 R CA -0.138 55.977 56.100 0.024 0.000 1.540 392 R CB -0.124 30.190 30.300 0.023 0.000 1.352 392 R HN 0.622 nan 8.270 nan 0.000 0.621 393 W N -0.271 121.124 121.300 0.158 0.000 2.358 393 W HA -0.208 4.452 4.660 0.001 0.000 0.303 393 W C 1.859 178.526 176.519 0.246 0.000 1.208 393 W CA 0.537 57.982 57.345 0.167 0.000 1.274 393 W CB -0.131 29.410 29.460 0.136 0.000 1.138 393 W HN 0.536 nan 8.180 nan 0.000 0.515 394 W N 0.879 122.356 121.300 0.294 0.000 2.388 394 W HA -0.159 4.501 4.660 0.001 0.000 0.294 394 W C 2.226 178.822 176.519 0.128 0.000 1.212 394 W CA 2.071 59.525 57.345 0.181 0.000 1.271 394 W CB -0.706 28.826 29.460 0.120 0.000 1.126 394 W HN -0.346 nan 8.180 nan 0.000 0.535 395 S N -0.214 115.505 115.700 0.031 0.000 2.428 395 S HA -0.138 4.332 4.470 0.001 0.000 0.230 395 S C 0.341 174.827 174.600 -0.190 0.000 1.014 395 S CA 0.779 58.816 58.200 -0.273 0.000 0.957 395 S CB -0.565 62.562 63.200 -0.121 0.000 0.784 395 S HN 0.168 nan 8.310 nan 0.000 0.499 396 D N 2.026 122.407 120.400 -0.033 0.000 2.382 396 D HA -0.001 4.639 4.640 0.001 0.000 0.259 396 D C 1.276 177.522 176.300 -0.091 0.000 1.224 396 D CA -0.230 53.747 54.000 -0.038 0.000 0.894 396 D CB 0.615 41.510 40.800 0.158 0.000 1.127 396 D HN 0.344 nan 8.370 nan 0.000 0.487 397 R N 3.284 123.590 120.500 -0.323 0.000 2.249 397 R HA -0.119 4.221 4.340 0.001 0.000 0.230 397 R C 1.220 177.373 176.300 -0.245 0.000 1.121 397 R CA 1.133 57.034 56.100 -0.332 0.000 0.997 397 R CB -0.425 29.630 30.300 -0.409 0.000 0.867 397 R HN 0.395 nan 8.270 nan 0.000 0.465 398 F N -1.052 118.837 119.950 -0.102 0.000 2.765 398 F HA 0.197 4.725 4.527 0.001 0.000 0.302 398 F C 0.726 176.064 175.800 -0.770 0.000 1.111 398 F CA -0.205 57.559 58.000 -0.394 0.000 1.359 398 F CB 0.320 39.032 39.000 -0.481 0.000 1.097 398 F HN -0.057 nan 8.300 nan 0.000 0.577 399 Y N -1.693 118.766 120.300 0.266 0.000 2.820 399 Y HA 0.166 4.716 4.550 0.001 0.000 0.261 399 Y C 0.851 176.869 175.900 0.198 0.000 1.123 399 Y CA -0.697 57.570 58.100 0.280 0.000 1.217 399 Y CB 0.195 38.952 38.460 0.495 0.000 1.432 399 Y HN -0.376 nan 8.280 nan 0.000 0.461 400 K N 1.115 121.700 120.400 0.309 0.000 3.069 400 K HA -0.127 4.193 4.320 0.001 0.000 0.267 400 K C 0.141 176.954 176.600 0.355 0.000 1.082 400 K CA 1.115 57.537 56.287 0.225 0.000 0.782 400 K CB -1.764 30.806 32.500 0.117 0.000 1.230 400 K HN 0.819 nan 8.250 nan 0.000 0.488 401 G N -2.345 106.697 108.800 0.403 0.000 2.369 401 G HA2 0.119 4.079 3.960 0.001 0.000 0.295 401 G HA3 0.119 4.079 3.960 0.001 0.000 0.295 401 G C 0.403 175.368 174.900 0.108 0.000 1.298 401 G CA 0.498 45.754 45.100 0.260 0.000 0.940 401 G HN 0.223 nan 8.290 nan 0.000 0.536 402 T N -2.675 111.766 114.554 -0.188 0.000 3.026 402 T HA 0.631 4.982 4.350 0.001 0.000 0.245 402 T C 0.412 174.949 174.700 -0.272 0.000 1.004 402 T CA 1.558 63.403 62.100 -0.425 0.000 1.069 402 T CB 0.125 68.631 68.868 -0.603 0.000 1.005 402 T HN 1.876 nan 8.240 nan 0.000 0.472 403 F N 0.743 120.668 119.950 -0.042 0.000 2.725 403 F HA 0.701 5.229 4.527 0.001 0.000 0.309 403 F C -0.424 175.393 175.800 0.028 0.000 1.132 403 F CA -1.698 56.285 58.000 -0.028 0.000 0.957 403 F CB 0.508 39.439 39.000 -0.115 0.000 1.286 403 F HN 0.117 nan 8.300 nan 0.000 0.440 404 S N 1.164 117.068 115.700 0.340 0.000 2.600 404 S HA 0.591 5.062 4.470 0.001 0.000 0.265 404 S C -0.670 174.096 174.600 0.276 0.000 1.325 404 S CA -0.229 58.156 58.200 0.309 0.000 1.002 404 S CB 1.324 64.825 63.200 0.502 0.000 0.921 404 S HN 0.920 nan 8.310 nan 0.000 0.554 405 N N -0.255 118.464 118.700 0.032 0.000 2.264 405 N HA 0.272 5.012 4.740 0.001 0.000 0.288 405 N C -2.084 173.066 175.510 -0.601 0.000 1.094 405 N CA -0.626 52.373 53.050 -0.084 0.000 0.817 405 N CB 1.179 39.654 38.487 -0.021 0.000 1.604 405 N HN 0.801 nan 8.380 nan 0.000 0.473 406 W N 6.272 127.208 121.300 -0.607 0.000 2.357 406 W HA 0.430 5.090 4.660 0.001 0.000 0.317 406 W C -2.529 173.696 176.519 -0.488 0.000 1.101 406 W CA -1.952 54.953 57.345 -0.733 0.000 1.380 406 W CB 0.282 29.572 29.460 -0.282 0.000 1.266 406 W HN 0.414 nan 8.180 nan 0.000 0.419 407 P HA 0.048 nan 4.420 nan 0.000 0.281 407 P C -0.391 176.971 177.300 0.104 0.000 1.249 407 P CA -0.265 62.800 63.100 -0.058 0.000 0.810 407 P CB 2.169 33.791 31.700 -0.130 0.000 1.008 408 V N 1.927 121.862 119.914 0.036 0.000 2.655 408 V HA 0.382 4.502 4.120 0.001 0.000 0.300 408 V C 1.283 177.423 176.094 0.076 0.000 1.044 408 V CA 1.944 64.275 62.300 0.051 0.000 1.095 408 V CB -0.384 31.437 31.823 -0.004 0.000 0.952 408 V HN 1.030 nan 8.190 nan 0.000 0.485 409 G N 4.169 113.037 108.800 0.113 0.000 2.352 409 G HA2 -0.165 3.795 3.960 0.001 0.000 0.204 409 G HA3 -0.165 3.795 3.960 0.001 0.000 0.204 409 G C -0.034 174.969 174.900 0.173 0.000 1.004 409 G CA -0.041 45.125 45.100 0.110 0.000 0.648 409 G HN 1.283 nan 8.290 nan 0.000 0.491 410 V N 3.794 123.863 119.914 0.259 0.000 2.407 410 V HA 0.549 4.670 4.120 0.001 0.000 0.278 410 V C 0.440 176.853 176.094 0.532 0.000 1.037 410 V CA -0.377 62.120 62.300 0.330 0.000 0.900 410 V CB 1.325 33.289 31.823 0.236 0.000 0.983 410 V HN 0.702 nan 8.190 nan 0.000 0.459 411 N N 5.063 124.007 118.700 0.407 0.000 2.478 411 N HA 0.252 4.992 4.740 0.001 0.000 0.275 411 N C 0.965 176.794 175.510 0.531 0.000 1.221 411 N CA -0.821 52.490 53.050 0.434 0.000 0.979 411 N CB 0.953 39.614 38.487 0.290 0.000 1.202 411 N HN 0.448 nan 8.380 nan 0.000 0.564 412 R N -0.899 119.890 120.500 0.480 0.000 2.152 412 R HA -0.180 4.160 4.340 0.001 0.000 0.232 412 R C 1.623 178.113 176.300 0.316 0.000 1.117 412 R CA 1.075 57.471 56.100 0.493 0.000 0.981 412 R CB -0.486 30.042 30.300 0.380 0.000 0.870 412 R HN 0.692 nan 8.270 nan 0.000 0.451 413 Y N 1.240 121.641 120.300 0.168 0.000 2.114 413 Y HA -0.193 4.358 4.550 0.001 0.000 0.284 413 Y C 2.159 178.090 175.900 0.053 0.000 1.143 413 Y CA 2.007 60.157 58.100 0.083 0.000 1.135 413 Y CB -0.229 38.273 38.460 0.070 0.000 0.980 413 Y HN 0.102 nan 8.280 nan 0.000 0.499 414 E N -1.143 119.152 120.200 0.158 0.000 2.110 414 E HA -0.285 4.065 4.350 0.001 0.000 0.193 414 E C 2.047 178.596 176.600 -0.085 0.000 0.988 414 E CA 1.342 57.770 56.400 0.047 0.000 0.804 414 E CB -0.490 29.312 29.700 0.170 0.000 0.745 414 E HN 0.638 nan 8.360 nan 0.000 0.458 415 Y N 1.998 122.174 120.300 -0.206 0.000 2.224 415 Y HA -0.204 4.347 4.550 0.001 0.000 0.289 415 Y C 1.617 177.271 175.900 -0.410 0.000 1.146 415 Y CA 1.768 59.572 58.100 -0.493 0.000 1.182 415 Y CB -0.130 37.895 38.460 -0.725 0.000 0.983 415 Y HN 0.025 nan 8.280 nan 0.000 0.524 416 D N -0.164 120.009 120.400 -0.377 0.000 2.219 416 D HA -0.166 4.474 4.640 0.001 0.000 0.205 416 D C 1.931 177.954 176.300 -0.461 0.000 0.970 416 D CA 1.153 54.874 54.000 -0.465 0.000 0.851 416 D CB -0.294 40.324 40.800 -0.303 0.000 0.943 416 D HN 0.549 nan 8.370 nan 0.000 0.488 417 Q N -0.071 119.472 119.800 -0.428 0.000 2.368 417 Q HA -0.067 4.273 4.340 0.001 0.000 0.210 417 Q C 2.153 178.034 176.000 -0.198 0.000 0.982 417 Q CA 0.419 56.086 55.803 -0.227 0.000 0.884 417 Q CB 0.067 28.747 28.738 -0.096 0.000 0.933 417 Q HN 0.379 nan 8.270 nan 0.000 0.460 418 L N -0.044 120.921 121.223 -0.429 0.000 2.240 418 L HA -0.107 4.234 4.340 0.001 0.000 0.211 418 L C 2.208 178.777 176.870 -0.502 0.000 1.106 418 L CA 0.836 55.373 54.840 -0.506 0.000 0.793 418 L CB -0.055 41.632 42.059 -0.621 0.000 0.927 418 L HN 0.193 nan 8.230 nan 0.000 0.446 419 R N 0.283 120.497 120.500 -0.476 0.000 2.127 419 R HA 0.148 4.488 4.340 0.001 0.000 0.217 419 R C 1.065 177.267 176.300 -0.163 0.000 1.074 419 R CA 0.432 56.332 56.100 -0.334 0.000 0.991 419 R CB -0.313 29.772 30.300 -0.359 0.000 0.895 419 R HN 0.154 nan 8.270 nan 0.000 0.450 420 A N 4.125 126.847 122.820 -0.163 0.000 2.565 420 A HA 0.122 4.442 4.320 0.001 0.000 0.237 420 A C -1.981 175.654 177.584 0.085 0.000 1.053 420 A CA -0.909 51.093 52.037 -0.058 0.000 0.755 420 A CB -0.202 18.748 19.000 -0.083 0.000 0.980 420 A HN 0.051 nan 8.150 nan 0.000 0.506 421 P HA 0.348 nan 4.420 nan 0.000 0.276 421 P C -0.840 176.436 177.300 -0.040 0.000 1.252 421 P CA -0.304 62.690 63.100 -0.178 0.000 0.802 421 P CB 1.077 32.297 31.700 -0.800 0.000 1.035 422 V N 1.406 121.258 119.914 -0.104 0.000 2.380 422 V HA 0.478 4.598 4.120 0.001 0.000 0.286 422 V C 1.071 177.098 176.094 -0.111 0.000 1.015 422 V CA 0.640 62.921 62.300 -0.031 0.000 0.834 422 V CB 0.203 31.953 31.823 -0.122 0.000 1.009 422 V HN 1.086 nan 8.190 nan 0.000 0.428 423 G N 5.944 114.740 108.800 -0.008 0.000 2.596 423 G HA2 -0.335 3.626 3.960 0.001 0.000 0.304 423 G HA3 -0.335 3.626 3.960 0.001 0.000 0.304 423 G C 0.756 175.658 174.900 0.003 0.000 1.189 423 G CA 0.831 45.963 45.100 0.054 0.000 0.986 423 G HN 0.633 nan 8.290 nan 0.000 0.548 424 R N -0.299 120.245 120.500 0.073 0.000 2.334 424 R HA 0.376 4.716 4.340 0.001 0.000 0.220 424 R C 0.118 176.519 176.300 0.169 0.000 0.917 424 R CA 0.107 56.331 56.100 0.206 0.000 1.073 424 R CB 0.385 30.724 30.300 0.065 0.000 1.056 424 R HN 0.234 nan 8.270 nan 0.000 0.506 425 V N 1.763 121.566 119.914 -0.185 0.000 2.364 425 V HA 0.222 4.343 4.120 0.001 0.000 0.272 425 V C -0.595 175.152 176.094 -0.579 0.000 1.036 425 V CA -0.544 61.552 62.300 -0.340 0.000 0.880 425 V CB 0.492 31.971 31.823 -0.573 0.000 0.991 425 V HN 0.052 nan 8.190 nan 0.000 0.460 426 Y N 4.128 124.156 120.300 -0.453 0.000 2.496 426 Y HA 0.738 5.288 4.550 0.001 0.000 0.331 426 Y C -0.229 175.247 175.900 -0.707 0.000 1.140 426 Y CA -0.977 56.889 58.100 -0.391 0.000 1.166 426 Y CB 1.693 40.034 38.460 -0.199 0.000 1.249 426 Y HN 0.483 nan 8.280 nan 0.000 0.479 427 F N -0.312 119.655 119.950 0.028 0.000 2.577 427 F HA 0.678 5.205 4.527 0.001 0.000 0.318 427 F C 0.209 175.968 175.800 -0.069 0.000 1.065 427 F CA -0.651 57.331 58.000 -0.031 0.000 0.929 427 F CB 2.470 41.410 39.000 -0.099 0.000 1.237 427 F HN 0.345 nan 8.300 nan 0.000 0.468 428 T N 0.065 114.666 114.554 0.079 0.000 2.762 428 T HA 0.804 5.155 4.350 0.001 0.000 0.301 428 T C -0.842 173.776 174.700 -0.136 0.000 1.299 428 T CA -0.029 62.041 62.100 -0.050 0.000 1.005 428 T CB 1.657 70.503 68.868 -0.037 0.000 1.377 428 T HN 1.412 nan 8.240 nan 0.000 0.504 429 G N 1.181 109.877 108.800 -0.173 0.000 2.334 429 G HA2 0.173 4.134 3.960 0.001 0.000 0.566 429 G HA3 0.173 4.134 3.960 0.001 0.000 0.566 429 G C 0.173 174.960 174.900 -0.188 0.000 1.413 429 G CA 0.671 45.684 45.100 -0.145 0.000 0.993 429 G HN 0.979 nan 8.290 nan 0.000 0.642 430 E N -0.439 119.786 120.200 0.042 0.000 2.171 430 E HA -0.238 4.112 4.350 0.001 0.000 0.197 430 E C 1.660 178.327 176.600 0.112 0.000 0.997 430 E CA 2.596 59.058 56.400 0.103 0.000 0.810 430 E CB -0.678 29.112 29.700 0.150 0.000 0.738 430 E HN 1.052 nan 8.360 nan 0.000 0.467 431 H N -0.730 118.395 119.070 0.091 0.000 2.556 431 H HA 0.182 4.739 4.556 0.001 0.000 0.268 431 H C 1.130 176.425 175.328 -0.056 0.000 0.996 431 H CA 1.086 57.175 56.048 0.069 0.000 1.157 431 H CB -0.139 29.634 29.762 0.018 0.000 1.355 431 H HN 0.313 nan 8.280 nan 0.000 0.597 432 T N -2.666 111.630 114.554 -0.430 0.000 3.085 432 T HA 0.116 4.466 4.350 0.001 0.000 0.264 432 T C 0.712 175.299 174.700 -0.188 0.000 1.019 432 T CA -0.222 61.629 62.100 -0.415 0.000 0.910 432 T CB -0.097 68.525 68.868 -0.409 0.000 1.059 432 T HN 0.250 nan 8.240 nan 0.000 0.542 433 S N 1.367 117.071 115.700 0.007 0.000 2.488 433 S HA 0.152 4.623 4.470 0.001 0.000 0.278 433 S C 1.361 176.035 174.600 0.124 0.000 1.259 433 S CA -0.299 57.962 58.200 0.102 0.000 1.061 433 S CB 1.075 64.407 63.200 0.220 0.000 0.910 433 S HN 0.527 nan 8.310 nan 0.000 0.491 434 E N 3.667 123.858 120.200 -0.015 0.000 2.049 434 E HA -0.214 4.137 4.350 0.001 0.000 0.198 434 E C 0.873 177.209 176.600 -0.440 0.000 1.007 434 E CA 2.078 58.361 56.400 -0.195 0.000 0.809 434 E CB -0.051 29.459 29.700 -0.317 0.000 0.749 434 E HN 0.885 nan 8.360 nan 0.000 0.450 435 H N -2.444 116.525 119.070 -0.169 0.000 2.923 435 H HA 0.170 4.727 4.556 0.001 0.000 0.268 435 H C -0.242 174.793 175.328 -0.489 0.000 1.148 435 H CA 0.056 55.862 56.048 -0.403 0.000 1.146 435 H CB 0.385 29.665 29.762 -0.804 0.000 1.607 435 H HN 0.255 nan 8.280 nan 0.000 0.566 436 Y N 1.611 122.095 120.300 0.307 0.000 2.672 436 Y HA 0.081 4.631 4.550 0.001 0.000 0.272 436 Y C 0.791 176.887 175.900 0.328 0.000 1.055 436 Y CA -1.029 57.275 58.100 0.340 0.000 1.151 436 Y CB 0.313 38.997 38.460 0.374 0.000 1.190 436 Y HN 0.123 nan 8.280 nan 0.000 0.574 437 N N 0.924 119.835 118.700 0.351 0.000 2.395 437 N HA 0.097 4.837 4.740 0.001 0.000 0.246 437 N C 1.175 176.797 175.510 0.186 0.000 1.246 437 N CA 1.594 54.815 53.050 0.286 0.000 0.879 437 N CB 1.373 40.036 38.487 0.294 0.000 1.098 437 N HN 0.605 nan 8.380 nan 0.000 0.444 438 G N 0.502 109.353 108.800 0.086 0.000 2.336 438 G HA2 -0.281 3.680 3.960 0.001 0.000 0.233 438 G HA3 -0.281 3.680 3.960 0.001 0.000 0.233 438 G C -0.428 174.204 174.900 -0.446 0.000 1.053 438 G CA 0.289 45.282 45.100 -0.178 0.000 0.625 438 G HN 0.665 nan 8.290 nan 0.000 0.511 439 Y N 0.086 120.291 120.300 -0.160 0.000 2.316 439 Y HA 0.508 5.058 4.550 0.001 0.000 0.324 439 Y C 1.839 177.577 175.900 -0.270 0.000 1.267 439 Y CA -0.131 57.764 58.100 -0.342 0.000 1.311 439 Y CB 1.355 39.302 38.460 -0.854 0.000 1.267 439 Y HN -0.063 nan 8.280 nan 0.000 0.516 440 V N 1.798 121.703 119.914 -0.016 0.000 2.332 440 V HA -0.321 3.799 4.120 0.001 0.000 0.248 440 V C 2.304 178.446 176.094 0.081 0.000 1.055 440 V CA 2.431 64.739 62.300 0.014 0.000 1.038 440 V CB -0.801 31.027 31.823 0.007 0.000 0.651 440 V HN 0.941 nan 8.190 nan 0.000 0.450 441 H N -0.382 118.785 119.070 0.162 0.000 2.423 441 H HA -0.001 4.555 4.556 0.001 0.000 0.297 441 H C 2.361 177.833 175.328 0.240 0.000 1.075 441 H CA 1.475 57.596 56.048 0.121 0.000 1.342 441 H CB -0.777 28.924 29.762 -0.101 0.000 1.395 441 H HN 0.398 nan 8.280 nan 0.000 0.530 442 G N 1.134 109.968 108.800 0.056 0.000 2.418 442 G HA2 -0.194 3.766 3.960 0.001 0.000 0.217 442 G HA3 -0.194 3.766 3.960 0.001 0.000 0.217 442 G C 2.037 177.058 174.900 0.202 0.000 1.158 442 G CA 1.505 46.767 45.100 0.269 0.000 0.771 442 G HN 0.623 nan 8.290 nan 0.000 0.545 443 A N 0.109 123.017 122.820 0.146 0.000 1.877 443 A HA -0.060 4.260 4.320 0.001 0.000 0.216 443 A C 2.222 179.894 177.584 0.146 0.000 1.186 443 A CA 1.792 53.903 52.037 0.124 0.000 0.620 443 A CB -0.770 18.295 19.000 0.109 0.000 0.822 443 A HN 0.498 nan 8.150 nan 0.000 0.443 444 Y N 0.583 120.929 120.300 0.077 0.000 2.145 444 Y HA -0.167 4.383 4.550 0.001 0.000 0.286 444 Y C 1.912 177.863 175.900 0.085 0.000 1.145 444 Y CA 2.001 60.147 58.100 0.076 0.000 1.148 444 Y CB -0.350 38.163 38.460 0.088 0.000 0.981 444 Y HN 0.200 nan 8.280 nan 0.000 0.507 445 L N -0.054 121.231 121.223 0.103 0.000 2.201 445 L HA -0.158 4.182 4.340 0.001 0.000 0.212 445 L C 2.699 179.563 176.870 -0.010 0.000 1.105 445 L CA 1.313 56.164 54.840 0.018 0.000 0.775 445 L CB -0.794 41.423 42.059 0.263 0.000 0.913 445 L HN 0.384 nan 8.230 nan 0.000 0.440 446 S N -0.175 115.541 115.700 0.027 0.000 2.402 446 S HA -0.096 4.375 4.470 0.001 0.000 0.229 446 S C 2.074 176.634 174.600 -0.068 0.000 1.021 446 S CA 0.894 59.084 58.200 -0.017 0.000 0.974 446 S CB -0.794 62.389 63.200 -0.027 0.000 0.800 446 S HN 0.408 nan 8.310 nan 0.000 0.484 447 G N 1.758 110.502 108.800 -0.093 0.000 2.402 447 G HA2 -0.017 3.943 3.960 0.001 0.000 0.216 447 G HA3 -0.017 3.943 3.960 0.001 0.000 0.216 447 G C 1.412 176.220 174.900 -0.154 0.000 1.162 447 G CA 0.867 45.898 45.100 -0.115 0.000 0.777 447 G HN 0.557 nan 8.290 nan 0.000 0.539 448 I N 0.817 121.265 120.570 -0.204 0.000 2.202 448 I HA -0.102 4.069 4.170 0.001 0.000 0.242 448 I C 2.309 178.352 176.117 -0.123 0.000 1.091 448 I CA 1.082 62.267 61.300 -0.191 0.000 1.368 448 I CB -0.117 37.739 38.000 -0.240 0.000 1.058 448 I HN 0.028 nan 8.210 nan 0.000 0.410 449 D N 0.510 120.857 120.400 -0.088 0.000 2.097 449 D HA -0.141 4.500 4.640 0.001 0.000 0.195 449 D C 2.405 178.666 176.300 -0.065 0.000 0.989 449 D CA 1.412 55.379 54.000 -0.056 0.000 0.827 449 D CB -0.255 40.529 40.800 -0.027 0.000 0.966 449 D HN 0.153 nan 8.370 nan 0.000 0.456 450 S N 0.547 116.206 115.700 -0.069 0.000 2.370 450 S HA -0.170 4.301 4.470 0.001 0.000 0.226 450 S C 2.103 176.632 174.600 -0.118 0.000 1.033 450 S CA 1.213 59.378 58.200 -0.058 0.000 1.011 450 S CB -0.283 62.890 63.200 -0.046 0.000 0.852 450 S HN 0.381 nan 8.310 nan 0.000 0.457 451 A N 1.593 124.324 122.820 -0.149 0.000 1.902 451 A HA -0.159 4.161 4.320 0.001 0.000 0.217 451 A C 2.005 179.469 177.584 -0.200 0.000 1.181 451 A CA 1.497 53.413 52.037 -0.202 0.000 0.623 451 A CB -0.566 18.319 19.000 -0.193 0.000 0.818 451 A HN 0.563 nan 8.150 nan 0.000 0.443 452 E N -0.392 119.722 120.200 -0.143 0.000 2.110 452 E HA -0.160 4.191 4.350 0.001 0.000 0.193 452 E C 1.860 178.393 176.600 -0.112 0.000 0.988 452 E CA 1.177 57.507 56.400 -0.117 0.000 0.804 452 E CB -0.291 29.362 29.700 -0.078 0.000 0.745 452 E HN 0.708 nan 8.360 nan 0.000 0.458 453 I N 0.712 121.226 120.570 -0.093 0.000 2.202 453 I HA -0.244 3.927 4.170 0.001 0.000 0.242 453 I C 2.415 178.451 176.117 -0.134 0.000 1.091 453 I CA 0.504 61.774 61.300 -0.050 0.000 1.368 453 I CB -0.112 37.907 38.000 0.032 0.000 1.058 453 I HN 0.157 nan 8.210 nan 0.000 0.410 454 L N 0.990 122.011 121.223 -0.337 0.000 2.046 454 L HA -0.168 4.172 4.340 0.001 0.000 0.208 454 L C 2.247 178.827 176.870 -0.484 0.000 1.077 454 L CA 1.824 56.241 54.840 -0.704 0.000 0.747 454 L CB -0.557 40.941 42.059 -0.935 0.000 0.896 454 L HN 0.128 nan 8.230 nan 0.000 0.432 455 I N -0.100 120.273 120.570 -0.328 0.000 2.179 455 I HA -0.317 3.854 4.170 0.001 0.000 0.242 455 I C 2.120 178.135 176.117 -0.170 0.000 1.088 455 I CA 1.281 62.437 61.300 -0.241 0.000 1.357 455 I CB -0.485 37.410 38.000 -0.176 0.000 1.051 455 I HN 0.361 nan 8.210 nan 0.000 0.409 456 N N 0.102 118.726 118.700 -0.126 0.000 2.104 456 N HA -0.217 4.523 4.740 0.001 0.000 0.190 456 N C 1.896 177.373 175.510 -0.055 0.000 1.024 456 N CA 1.482 54.489 53.050 -0.070 0.000 0.853 456 N CB -0.847 37.617 38.487 -0.040 0.000 1.008 456 N HN 0.443 nan 8.380 nan 0.000 0.424 457 c N 0.668 119.225 118.600 -0.072 0.000 2.462 457 c HA 0.148 4.719 4.570 0.001 0.000 0.278 457 c C 2.749 176.825 174.090 -0.022 0.000 1.253 457 c CA 1.148 57.470 56.329 -0.011 0.000 1.713 457 c CB -1.175 41.363 42.510 0.047 0.000 2.049 457 c HN 0.467 nan 8.230 nan 0.000 0.477 458 A N -0.727 122.000 122.820 -0.155 0.000 1.897 458 A HA -0.144 4.176 4.320 0.001 0.000 0.215 458 A C 2.146 179.711 177.584 -0.033 0.000 1.181 458 A CA 1.640 53.617 52.037 -0.101 0.000 0.620 458 A CB -0.597 18.185 19.000 -0.363 0.000 0.821 458 A HN 0.814 nan 8.150 nan 0.000 0.443 459 Q N -0.819 118.939 119.800 -0.071 0.000 2.134 459 Q HA 0.021 4.361 4.340 0.001 0.000 0.195 459 Q C 1.551 177.539 176.000 -0.020 0.000 0.958 459 Q CA 1.086 56.864 55.803 -0.041 0.000 0.840 459 Q CB 0.026 28.728 28.738 -0.060 0.000 0.918 459 Q HN 0.595 nan 8.270 nan 0.000 0.467 460 K N 0.134 120.521 120.400 -0.022 0.000 2.393 460 K HA 0.062 4.382 4.320 0.001 0.000 0.193 460 K C -0.049 176.556 176.600 0.008 0.000 1.026 460 K CA 0.052 56.334 56.287 -0.007 0.000 1.064 460 K CB 0.622 33.115 32.500 -0.011 0.000 0.833 460 K HN -0.087 nan 8.250 nan 0.000 0.521 461 K N -0.071 120.339 120.400 0.017 0.000 3.209 461 K HA -0.184 4.137 4.320 0.001 0.000 0.289 461 K C -0.452 176.171 176.600 0.038 0.000 1.191 461 K CA 1.220 57.529 56.287 0.037 0.000 0.851 461 K CB -2.265 30.256 32.500 0.034 0.000 1.242 461 K HN 0.330 nan 8.250 nan 0.000 0.480 462 M N 0.530 120.148 119.600 0.029 0.000 2.131 462 M HA 0.171 4.651 4.480 0.001 0.000 0.345 462 M C -0.245 176.082 176.300 0.045 0.000 1.060 462 M CA -0.418 54.903 55.300 0.035 0.000 1.011 462 M CB 0.849 33.464 32.600 0.024 0.000 1.328 462 M HN -0.024 nan 8.290 nan 0.000 0.396 463 c N 2.880 121.520 118.600 0.067 0.000 2.218 463 c HA 0.196 4.767 4.570 0.001 0.000 0.353 463 c C 1.032 175.169 174.090 0.078 0.000 1.070 463 c CA -0.980 55.399 56.329 0.084 0.000 1.497 463 c CB -1.229 41.349 42.510 0.113 0.000 1.951 463 c HN 0.716 nan 8.230 nan 0.000 0.493 464 K N 1.630 122.066 120.400 0.061 0.000 2.504 464 K HA -0.123 4.197 4.320 0.001 0.000 0.278 464 K C 0.678 177.292 176.600 0.024 0.000 1.025 464 K CA 0.297 56.620 56.287 0.060 0.000 1.093 464 K CB 0.211 32.740 32.500 0.049 0.000 0.873 464 K HN 0.755 nan 8.250 nan 0.000 0.483 465 Y N 4.876 125.123 120.300 -0.088 0.000 2.220 465 Y HA -0.111 4.439 4.550 0.001 0.000 0.291 465 Y C 0.907 176.574 175.900 -0.389 0.000 1.129 465 Y CA 1.319 59.267 58.100 -0.254 0.000 1.161 465 Y CB 0.277 38.543 38.460 -0.324 0.000 0.997 465 Y HN 0.658 nan 8.280 nan 0.000 0.522 466 H N 0.000 119.091 119.070 0.035 0.000 2.539 466 H HA 0.000 4.556 4.556 0.001 0.000 0.296 466 H CA 0.000 56.016 56.048 -0.053 0.000 1.023 466 H CB 0.000 29.789 29.762 0.045 0.000 1.292 466 H HN 0.000 nan 8.280 nan 0.000 0.496