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 1bto_1_C DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.584 174.600 -0.027 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 2 T N 1.302 115.834 114.554 -0.037 0.000 3.067 2 T HA 0.604 4.954 4.350 0.000 0.000 0.257 2 T C 0.908 175.571 174.700 -0.062 0.000 1.105 2 T CA 0.677 62.736 62.100 -0.069 0.000 1.104 2 T CB -0.300 68.496 68.868 -0.121 0.000 0.925 2 T HN 0.927 nan 8.240 nan 0.000 0.498 3 A N 1.108 123.904 122.820 -0.040 0.000 2.566 3 A HA 0.470 4.790 4.320 0.000 0.000 0.245 3 A C 1.780 179.341 177.584 -0.038 0.000 1.056 3 A CA 0.391 52.407 52.037 -0.035 0.000 0.757 3 A CB -1.174 17.811 19.000 -0.023 0.000 0.979 3 A HN 1.456 nan 8.150 nan 0.000 0.508 4 G N 1.889 110.664 108.800 -0.042 0.000 2.179 4 G HA2 -0.233 3.727 3.960 0.000 0.000 0.260 4 G HA3 -0.233 3.727 3.960 0.000 0.000 0.260 4 G C 0.247 175.121 174.900 -0.042 0.000 0.977 4 G CA 0.872 45.949 45.100 -0.039 0.000 0.641 4 G HN 0.875 nan 8.290 nan 0.000 0.533 5 K N 0.007 120.376 120.400 -0.052 0.000 2.208 5 K HA 0.640 4.960 4.320 0.000 0.000 0.247 5 K C 0.370 176.929 176.600 -0.069 0.000 0.953 5 K CA -0.985 55.269 56.287 -0.054 0.000 0.837 5 K CB 2.664 35.132 32.500 -0.054 0.000 1.131 5 K HN 0.009 nan 8.250 nan 0.000 0.431 6 V N 3.136 123.016 119.914 -0.057 0.000 2.599 6 V HA 0.005 4.125 4.120 0.000 0.000 0.300 6 V C 0.361 176.404 176.094 -0.085 0.000 1.034 6 V CA 0.429 62.693 62.300 -0.060 0.000 1.115 6 V CB -0.067 31.736 31.823 -0.033 0.000 0.934 6 V HN 0.534 nan 8.190 nan 0.000 0.485 7 I N 5.431 125.930 120.570 -0.118 0.000 2.412 7 I HA 0.403 4.573 4.170 0.000 0.000 0.296 7 I C 0.161 176.230 176.117 -0.081 0.000 0.987 7 I CA -0.588 60.605 61.300 -0.178 0.000 1.180 7 I CB 1.507 39.258 38.000 -0.415 0.000 1.340 7 I HN 0.523 nan 8.210 nan 0.000 0.455 8 K N 5.851 126.221 120.400 -0.049 0.000 2.213 8 K HA 0.603 4.924 4.320 0.000 0.000 0.270 8 K C -0.867 175.766 176.600 0.055 0.000 1.002 8 K CA -0.467 55.833 56.287 0.021 0.000 0.868 8 K CB 1.438 33.955 32.500 0.029 0.000 1.093 8 K HN 0.794 nan 8.250 nan 0.000 0.454 9 C N -0.064 119.307 119.300 0.118 0.000 3.336 9 C HA 0.500 4.960 4.460 0.000 0.000 0.339 9 C C -1.249 173.861 174.990 0.199 0.000 1.468 9 C CA -1.339 57.789 59.018 0.182 0.000 1.287 9 C CB 0.960 28.875 27.740 0.291 0.000 1.682 9 C HN 0.708 nan 8.230 nan 0.000 0.451 10 K N 1.037 121.581 120.400 0.241 0.000 2.174 10 K HA 0.724 5.044 4.320 0.000 0.000 0.275 10 K C -0.185 176.624 176.600 0.349 0.000 1.015 10 K CA 0.209 56.662 56.287 0.278 0.000 0.933 10 K CB 1.672 34.365 32.500 0.323 0.000 1.025 10 K HN 1.050 nan 8.250 nan 0.000 0.463 11 A N 1.037 124.044 122.820 0.312 0.000 2.556 11 A HA 0.680 5.000 4.320 0.000 0.000 0.294 11 A C -1.436 176.316 177.584 0.281 0.000 1.091 11 A CA -0.837 51.404 52.037 0.341 0.000 0.704 11 A CB 1.697 20.758 19.000 0.101 0.000 1.300 11 A HN 0.676 nan 8.150 nan 0.000 0.406 12 A N 1.149 124.171 122.820 0.336 0.000 2.316 12 A HA 0.571 4.891 4.320 0.000 0.000 0.311 12 A C -0.283 177.385 177.584 0.141 0.000 1.339 12 A CA -0.239 51.875 52.037 0.128 0.000 0.960 12 A CB -0.447 18.501 19.000 -0.087 0.000 1.152 12 A HN 1.092 nan 8.150 nan 0.000 0.547 13 V N 3.436 123.370 119.914 0.034 0.000 2.481 13 V HA 0.320 4.440 4.120 0.000 0.000 0.286 13 V C -0.154 175.831 176.094 -0.182 0.000 1.042 13 V CA -0.491 61.683 62.300 -0.209 0.000 0.928 13 V CB 1.438 32.929 31.823 -0.553 0.000 0.986 13 V HN 0.761 nan 8.190 nan 0.000 0.462 14 L N 4.267 125.342 121.223 -0.245 0.000 2.301 14 L HA 0.441 4.781 4.340 0.000 0.000 0.278 14 L C -0.062 176.650 176.870 -0.263 0.000 1.022 14 L CA 0.217 54.901 54.840 -0.261 0.000 0.854 14 L CB 0.845 42.738 42.059 -0.277 0.000 1.226 14 L HN 0.729 nan 8.230 nan 0.000 0.429 15 W N 2.884 124.137 121.300 -0.079 0.000 2.576 15 W HA 0.124 4.784 4.660 0.000 0.000 0.270 15 W C 0.633 177.120 176.519 -0.053 0.000 1.255 15 W CA 0.332 57.651 57.345 -0.043 0.000 1.314 15 W CB 0.384 29.821 29.460 -0.038 0.000 1.101 15 W HN 0.580 nan 8.180 nan 0.000 0.595 16 E N -0.656 119.610 120.200 0.111 0.000 2.407 16 E HA 0.147 4.497 4.350 0.000 0.000 0.279 16 E C -1.095 175.474 176.600 -0.052 0.000 1.012 16 E CA -0.907 55.514 56.400 0.035 0.000 0.800 16 E CB 1.118 30.852 29.700 0.057 0.000 1.276 16 E HN -0.082 nan 8.360 nan 0.000 0.452 17 E N 1.134 121.301 120.200 -0.054 0.000 2.437 17 E HA -0.057 4.293 4.350 0.000 0.000 0.263 17 E C -0.604 175.943 176.600 -0.088 0.000 1.030 17 E CA 0.492 56.843 56.400 -0.081 0.000 0.934 17 E CB 0.331 30.002 29.700 -0.049 0.000 0.943 17 E HN 0.578 nan 8.360 nan 0.000 0.444 18 K N 1.002 121.336 120.400 -0.110 0.000 3.071 18 K HA -0.171 4.149 4.320 0.000 0.000 0.265 18 K C -0.858 175.675 176.600 -0.111 0.000 1.060 18 K CA 0.726 56.956 56.287 -0.095 0.000 0.767 18 K CB -0.596 31.873 32.500 -0.052 0.000 1.241 18 K HN 0.354 nan 8.250 nan 0.000 0.486 19 K N -0.421 119.877 120.400 -0.170 0.000 2.443 19 K HA 0.475 4.796 4.320 0.000 0.000 0.251 19 K C -2.635 173.805 176.600 -0.267 0.000 0.972 19 K CA -2.295 53.898 56.287 -0.156 0.000 0.833 19 K CB 1.288 33.727 32.500 -0.102 0.000 1.317 19 K HN -0.251 nan 8.250 nan 0.000 0.441 20 P HA 0.111 nan 4.420 nan 0.000 0.269 20 P C -0.401 176.733 177.300 -0.276 0.000 1.217 20 P CA -0.057 62.919 63.100 -0.206 0.000 0.783 20 P CB 0.218 31.873 31.700 -0.075 0.000 0.898 21 F N -0.181 119.655 119.950 -0.191 0.000 2.459 21 F HA 0.202 4.729 4.527 0.000 0.000 0.346 21 F C 1.444 177.192 175.800 -0.086 0.000 1.128 21 F CA 0.501 58.400 58.000 -0.169 0.000 1.268 21 F CB 0.404 39.246 39.000 -0.265 0.000 1.161 21 F HN 0.095 nan 8.300 nan 0.000 0.583 22 S N 4.408 120.207 115.700 0.165 0.000 2.498 22 S HA 0.437 4.907 4.470 0.000 0.000 0.324 22 S C -0.505 174.169 174.600 0.124 0.000 1.071 22 S CA -0.921 57.376 58.200 0.162 0.000 1.113 22 S CB -0.186 63.201 63.200 0.311 0.000 0.976 22 S HN 0.387 nan 8.310 nan 0.000 0.462 23 I N 5.633 126.229 120.570 0.044 0.000 2.576 23 I HA 0.220 4.390 4.170 0.000 0.000 0.288 23 I C 0.723 176.892 176.117 0.086 0.000 1.126 23 I CA 0.647 61.954 61.300 0.010 0.000 1.362 23 I CB -0.586 37.361 38.000 -0.088 0.000 1.419 23 I HN 0.704 nan 8.210 nan 0.000 0.533 24 E N 4.863 125.141 120.200 0.129 0.000 2.410 24 E HA 0.324 4.674 4.350 0.000 0.000 0.269 24 E C -0.729 175.961 176.600 0.149 0.000 0.937 24 E CA -0.905 55.587 56.400 0.154 0.000 0.793 24 E CB 2.305 32.135 29.700 0.216 0.000 1.314 24 E HN 0.464 nan 8.360 nan 0.000 0.447 25 E N 1.558 121.841 120.200 0.139 0.000 2.259 25 E HA 0.293 4.643 4.350 0.000 0.000 0.281 25 E C -0.599 176.083 176.600 0.136 0.000 1.037 25 E CA -0.519 55.961 56.400 0.132 0.000 0.854 25 E CB 0.936 30.700 29.700 0.108 0.000 1.051 25 E HN 0.336 nan 8.360 nan 0.000 0.409 26 V N 0.909 120.907 119.914 0.140 0.000 3.046 26 V HA 0.581 4.701 4.120 0.000 0.000 0.316 26 V C -0.648 175.530 176.094 0.140 0.000 1.104 26 V CA -0.977 61.409 62.300 0.143 0.000 1.006 26 V CB 1.819 33.731 31.823 0.148 0.000 1.058 26 V HN 0.715 nan 8.190 nan 0.000 0.440 27 E N 0.956 121.238 120.200 0.136 0.000 2.151 27 E HA 0.626 4.976 4.350 0.000 0.000 0.275 27 E C -1.363 175.304 176.600 0.111 0.000 0.936 27 E CA -0.712 55.746 56.400 0.096 0.000 0.777 27 E CB 2.237 31.975 29.700 0.064 0.000 1.108 27 E HN 0.610 nan 8.360 nan 0.000 0.401 28 V N 2.849 122.798 119.914 0.059 0.000 2.328 28 V HA 0.393 4.513 4.120 0.000 0.000 0.278 28 V C 0.344 176.394 176.094 -0.074 0.000 1.021 28 V CA -0.776 61.515 62.300 -0.015 0.000 0.838 28 V CB 1.020 32.862 31.823 0.032 0.000 0.999 28 V HN 0.813 nan 8.190 nan 0.000 0.447 29 A N 8.607 131.369 122.820 -0.096 0.000 2.466 29 A HA 0.581 4.902 4.320 0.000 0.000 0.238 29 A C -2.019 175.515 177.584 -0.085 0.000 1.074 29 A CA -0.896 51.095 52.037 -0.077 0.000 0.774 29 A CB -0.174 18.787 19.000 -0.065 0.000 1.015 29 A HN 0.644 nan 8.150 nan 0.000 0.498 30 P HA 0.224 nan 4.420 nan 0.000 0.272 30 P C -2.704 174.561 177.300 -0.058 0.000 1.230 30 P CA -1.305 61.757 63.100 -0.062 0.000 0.788 30 P CB -0.382 31.287 31.700 -0.053 0.000 0.949 31 P HA 0.155 nan 4.420 nan 0.000 0.271 31 P C -0.024 177.247 177.300 -0.049 0.000 1.216 31 P CA 0.299 63.370 63.100 -0.049 0.000 0.771 31 P CB 0.821 32.497 31.700 -0.039 0.000 0.864 32 K N 1.488 121.860 120.400 -0.047 0.000 2.627 32 K HA 0.535 4.855 4.320 0.000 0.000 0.269 32 K C 0.446 177.013 176.600 -0.055 0.000 1.029 32 K CA -0.818 55.443 56.287 -0.045 0.000 1.026 32 K CB 0.263 32.742 32.500 -0.034 0.000 1.350 32 K HN 0.464 nan 8.250 nan 0.000 0.506 33 A N 1.474 124.258 122.820 -0.059 0.000 2.546 33 A HA -0.022 4.298 4.320 0.000 0.000 0.243 33 A C -0.202 177.338 177.584 -0.074 0.000 1.063 33 A CA 0.404 52.364 52.037 -0.128 0.000 0.757 33 A CB -0.522 18.431 19.000 -0.077 0.000 0.991 33 A HN 0.878 nan 8.150 nan 0.000 0.503 34 H N -0.133 118.921 119.070 -0.027 0.000 2.936 34 H HA -0.125 4.431 4.556 0.000 0.000 0.276 34 H C -0.089 175.218 175.328 -0.034 0.000 1.216 34 H CA 1.578 57.608 56.048 -0.029 0.000 1.132 34 H CB -1.552 28.192 29.762 -0.030 0.000 1.303 34 H HN 0.907 nan 8.280 nan 0.000 0.370 35 E N -0.145 120.062 120.200 0.013 0.000 2.299 35 E HA 0.686 5.036 4.350 0.000 0.000 0.265 35 E C -0.301 176.291 176.600 -0.013 0.000 0.911 35 E CA -1.034 55.365 56.400 -0.003 0.000 0.789 35 E CB 3.012 32.697 29.700 -0.025 0.000 1.246 35 E HN -0.033 nan 8.360 nan 0.000 0.427 36 V N 1.821 121.730 119.914 -0.009 0.000 2.525 36 V HA 0.365 4.485 4.120 0.000 0.000 0.299 36 V C -0.576 175.518 176.094 0.001 0.000 1.034 36 V CA -0.755 61.543 62.300 -0.004 0.000 0.863 36 V CB 1.716 33.539 31.823 0.000 0.000 0.999 36 V HN 0.539 nan 8.190 nan 0.000 0.423 37 R N 4.683 125.188 120.500 0.009 0.000 2.255 37 R HA 0.733 5.073 4.340 0.000 0.000 0.326 37 R C -1.172 175.163 176.300 0.059 0.000 0.986 37 R CA -0.343 55.778 56.100 0.035 0.000 0.847 37 R CB 0.852 31.172 30.300 0.035 0.000 1.111 37 R HN 0.712 nan 8.270 nan 0.000 0.452 38 I N 3.467 124.068 120.570 0.051 0.000 2.530 38 I HA 0.299 4.469 4.170 0.000 0.000 0.297 38 I C -0.187 175.866 176.117 -0.106 0.000 1.011 38 I CA -0.855 60.436 61.300 -0.014 0.000 1.107 38 I CB 2.017 39.986 38.000 -0.052 0.000 1.285 38 I HN 0.439 nan 8.210 nan 0.000 0.436 39 K N 6.180 126.447 120.400 -0.222 0.000 2.264 39 K HA 0.386 4.706 4.320 0.000 0.000 0.277 39 K C -0.647 175.644 176.600 -0.515 0.000 1.067 39 K CA -0.745 55.177 56.287 -0.608 0.000 0.900 39 K CB 0.934 33.168 32.500 -0.444 0.000 1.124 39 K HN 0.475 nan 8.250 nan 0.000 0.469 40 M N 4.136 123.297 119.600 -0.731 0.000 2.238 40 M HA 0.004 4.484 4.480 0.000 0.000 0.347 40 M C 0.194 176.134 176.300 -0.600 0.000 1.173 40 M CA 0.366 55.208 55.300 -0.765 0.000 1.147 40 M CB 1.378 33.154 32.600 -1.375 0.000 1.547 40 M HN 0.532 nan 8.290 nan 0.000 0.455 41 V N 2.386 122.156 119.914 -0.239 0.000 3.151 41 V HA 0.562 4.682 4.120 0.000 0.000 0.241 41 V C 0.128 176.367 176.094 0.241 0.000 1.173 41 V CA 0.704 63.012 62.300 0.014 0.000 1.154 41 V CB 0.306 32.121 31.823 -0.013 0.000 0.898 41 V HN 0.901 nan 8.190 nan 0.000 0.473 42 A N -0.940 122.003 122.820 0.206 0.000 2.589 42 A HA 0.736 5.056 4.320 0.000 0.000 0.296 42 A C -0.755 176.974 177.584 0.242 0.000 1.062 42 A CA -0.102 52.080 52.037 0.243 0.000 0.686 42 A CB 2.071 21.135 19.000 0.108 0.000 1.282 42 A HN 0.012 nan 8.150 nan 0.000 0.404 43 T N 0.387 115.098 114.554 0.261 0.000 2.993 43 T HA 0.634 4.984 4.350 0.000 0.000 0.312 43 T C 0.084 174.887 174.700 0.172 0.000 1.115 43 T CA 0.363 62.607 62.100 0.240 0.000 1.027 43 T CB 1.150 70.266 68.868 0.413 0.000 1.116 43 T HN 1.717 nan 8.240 nan 0.000 0.464 44 G N 2.953 111.814 108.800 0.102 0.000 2.451 44 G HA2 0.645 4.605 3.960 0.000 0.000 0.303 44 G HA3 0.645 4.605 3.960 0.000 0.000 0.303 44 G C -0.442 174.497 174.900 0.066 0.000 1.166 44 G CA -0.711 44.419 45.100 0.050 0.000 0.884 44 G HN 0.837 nan 8.290 nan 0.000 0.514 45 I N 0.966 121.515 120.570 -0.034 0.000 2.291 45 I HA 0.191 4.361 4.170 0.000 0.000 0.290 45 I C 0.314 176.353 176.117 -0.131 0.000 1.050 45 I CA -0.387 60.830 61.300 -0.137 0.000 1.245 45 I CB 0.920 38.629 38.000 -0.485 0.000 1.405 45 I HN 0.353 nan 8.210 nan 0.000 0.478 46 C N 6.437 125.718 119.300 -0.031 0.000 2.366 46 C HA 0.376 4.836 4.460 0.000 0.000 0.345 46 C C 1.997 177.000 174.990 0.021 0.000 1.209 46 C CA -0.636 58.395 59.018 0.022 0.000 2.050 46 C CB 1.353 29.158 27.740 0.109 0.000 2.359 46 C HN 0.954 nan 8.230 nan 0.000 0.527 47 R N 2.279 122.756 120.500 -0.037 0.000 2.139 47 R HA -0.080 4.261 4.340 0.000 0.000 0.243 47 R C 2.094 178.214 176.300 -0.300 0.000 1.145 47 R CA 2.477 58.476 56.100 -0.168 0.000 0.976 47 R CB -0.693 29.491 30.300 -0.194 0.000 0.866 47 R HN 0.843 nan 8.270 nan 0.000 0.449 48 S N 0.670 116.320 115.700 -0.083 0.000 2.419 48 S HA -0.103 4.367 4.470 0.000 0.000 0.233 48 S C 1.103 175.813 174.600 0.184 0.000 1.016 48 S CA 1.292 59.518 58.200 0.044 0.000 0.974 48 S CB -0.235 62.995 63.200 0.050 0.000 0.786 48 S HN 0.438 nan 8.310 nan 0.000 0.492 49 D N 1.239 121.830 120.400 0.318 0.000 2.123 49 D HA -0.094 4.546 4.640 0.000 0.000 0.200 49 D C 1.622 178.198 176.300 0.459 0.000 0.976 49 D CA 1.016 55.266 54.000 0.416 0.000 0.831 49 D CB -0.399 40.809 40.800 0.680 0.000 0.974 49 D HN 0.347 nan 8.370 nan 0.000 0.469 50 D N -0.091 120.607 120.400 0.497 0.000 2.178 50 D HA -0.171 4.469 4.640 0.000 0.000 0.201 50 D C 1.803 178.233 176.300 0.217 0.000 0.980 50 D CA 0.980 55.220 54.000 0.400 0.000 0.842 50 D CB 0.088 41.070 40.800 0.303 0.000 0.948 50 D HN 0.143 nan 8.370 nan 0.000 0.472 51 H N -0.669 118.489 119.070 0.147 0.000 2.421 51 H HA -0.025 4.531 4.556 0.000 0.000 0.298 51 H C 2.259 177.596 175.328 0.016 0.000 1.087 51 H CA 0.867 56.958 56.048 0.072 0.000 1.330 51 H CB -0.431 29.372 29.762 0.070 0.000 1.388 51 H HN 0.131 nan 8.280 nan 0.000 0.526 52 V N 0.255 120.228 119.914 0.098 0.000 2.427 52 V HA -0.174 3.946 4.120 0.000 0.000 0.248 52 V C 2.659 178.712 176.094 -0.069 0.000 1.051 52 V CA 1.165 63.430 62.300 -0.060 0.000 1.048 52 V CB -0.576 31.083 31.823 -0.272 0.000 0.666 52 V HN 0.195 nan 8.190 nan 0.000 0.456 53 V N 0.971 120.849 119.914 -0.061 0.000 2.358 53 V HA -0.187 3.933 4.120 0.000 0.000 0.246 53 V C 2.576 178.628 176.094 -0.070 0.000 1.047 53 V CA 2.196 64.405 62.300 -0.152 0.000 1.035 53 V CB -0.718 30.970 31.823 -0.225 0.000 0.658 53 V HN 0.753 nan 8.190 nan 0.000 0.452 54 S N -0.193 115.516 115.700 0.015 0.000 2.522 54 S HA 0.197 4.667 4.470 0.000 0.000 0.227 54 S C 1.720 176.328 174.600 0.013 0.000 0.986 54 S CA 0.926 59.144 58.200 0.030 0.000 0.929 54 S CB 0.418 63.671 63.200 0.089 0.000 0.769 54 S HN 1.175 nan 8.310 nan 0.000 0.529 55 G N 0.151 108.953 108.800 0.004 0.000 2.175 55 G HA2 -0.300 3.661 3.960 0.000 0.000 0.244 55 G HA3 -0.300 3.661 3.960 0.000 0.000 0.244 55 G C 0.818 175.711 174.900 -0.012 0.000 0.982 55 G CA 0.561 45.655 45.100 -0.009 0.000 0.641 55 G HN 0.484 nan 8.290 nan 0.000 0.527 56 T N -0.336 114.212 114.554 -0.010 0.000 2.708 56 T HA 0.064 4.414 4.350 0.000 0.000 0.266 56 T C 0.923 175.571 174.700 -0.086 0.000 1.037 56 T CA 1.542 63.588 62.100 -0.090 0.000 1.146 56 T CB 0.004 68.731 68.868 -0.235 0.000 0.865 56 T HN 0.423 nan 8.240 nan 0.000 0.435 57 L N 2.359 123.576 121.223 -0.009 0.000 2.272 57 L HA 0.487 4.827 4.340 0.000 0.000 0.289 57 L C -0.904 175.983 176.870 0.028 0.000 1.032 57 L CA -0.606 54.252 54.840 0.031 0.000 0.810 57 L CB 1.202 43.334 42.059 0.122 0.000 1.205 57 L HN -0.122 nan 8.230 nan 0.000 0.422 58 V N 4.633 124.561 119.914 0.023 0.000 2.407 58 V HA 0.652 4.772 4.120 0.000 0.000 0.278 58 V C 0.220 176.334 176.094 0.034 0.000 1.037 58 V CA -0.221 62.086 62.300 0.012 0.000 0.900 58 V CB 1.239 33.063 31.823 0.000 0.000 0.983 58 V HN 0.881 nan 8.190 nan 0.000 0.459 59 T N 6.029 120.588 114.554 0.009 0.000 3.012 59 T HA 0.481 4.831 4.350 0.000 0.000 0.330 59 T C -2.993 171.658 174.700 -0.081 0.000 1.321 59 T CA -1.149 60.961 62.100 0.016 0.000 1.067 59 T CB 2.128 71.084 68.868 0.146 0.000 1.235 59 T HN 0.431 nan 8.240 nan 0.000 0.479 60 P HA 0.302 nan 4.420 nan 0.000 0.263 60 P C -0.809 176.275 177.300 -0.360 0.000 1.195 60 P CA -0.038 62.819 63.100 -0.405 0.000 0.762 60 P CB 0.237 31.419 31.700 -0.862 0.000 0.799 61 L N 5.252 126.406 121.223 -0.117 0.000 2.334 61 L HA 0.563 4.903 4.340 0.000 0.000 0.270 61 L C -1.791 175.200 176.870 0.201 0.000 1.018 61 L CA -2.382 52.483 54.840 0.041 0.000 0.811 61 L CB 1.349 43.411 42.059 0.005 0.000 1.271 61 L HN 0.260 nan 8.230 nan 0.000 0.443 62 P HA 0.194 nan 4.420 nan 0.000 0.272 62 P C -1.033 176.263 177.300 -0.005 0.000 1.240 62 P CA -0.150 62.939 63.100 -0.017 0.000 0.791 62 P CB 2.059 33.601 31.700 -0.263 0.000 0.978 63 V N 1.480 121.307 119.914 -0.145 0.000 3.120 63 V HA 0.410 4.530 4.120 0.000 0.000 0.303 63 V C -1.021 174.974 176.094 -0.165 0.000 1.238 63 V CA -1.022 61.229 62.300 -0.082 0.000 1.008 63 V CB 2.269 34.074 31.823 -0.030 0.000 1.064 63 V HN 0.343 nan 8.190 nan 0.000 0.434 64 I N 5.190 125.646 120.570 -0.190 0.000 2.306 64 I HA 0.613 4.783 4.170 0.000 0.000 0.288 64 I C 0.742 176.828 176.117 -0.052 0.000 1.036 64 I CA -0.041 61.139 61.300 -0.199 0.000 1.221 64 I CB 1.296 38.964 38.000 -0.554 0.000 1.385 64 I HN 0.822 nan 8.210 nan 0.000 0.472 65 A N 4.882 127.706 122.820 0.006 0.000 2.336 65 A HA 0.877 5.198 4.320 0.000 0.000 0.278 65 A C 0.555 177.849 177.584 -0.484 0.000 1.371 65 A CA 0.135 52.084 52.037 -0.148 0.000 0.842 65 A CB 0.039 18.968 19.000 -0.119 0.000 1.363 65 A HN 0.988 nan 8.150 nan 0.000 0.517 66 G N -1.745 106.560 108.800 -0.825 0.000 3.209 66 G HA2 0.266 4.227 3.960 0.000 0.000 0.686 66 G HA3 0.266 4.227 3.960 0.000 0.000 0.686 66 G C -0.303 174.510 174.900 -0.145 0.000 1.065 66 G CA 0.367 44.734 45.100 -1.221 0.000 0.812 66 G HN 2.252 nan 8.290 nan 0.000 0.573 67 H N -0.037 118.948 119.070 -0.141 0.000 3.881 67 H HA 0.254 4.810 4.556 0.000 0.000 0.266 67 H C 0.174 175.525 175.328 0.038 0.000 1.153 67 H CA 0.475 56.499 56.048 -0.039 0.000 1.181 67 H CB 0.660 30.328 29.762 -0.157 0.000 1.555 67 H HN 0.617 nan 8.280 nan 0.000 0.800 68 E N 1.697 121.642 120.200 -0.426 0.000 2.121 68 E HA 0.633 4.983 4.350 0.000 0.000 0.255 68 E C -1.061 175.518 176.600 -0.035 0.000 0.906 68 E CA -0.505 55.797 56.400 -0.164 0.000 0.745 68 E CB 0.741 30.293 29.700 -0.246 0.000 1.155 68 E HN 0.502 nan 8.360 nan 0.000 0.424 69 A N 2.685 125.516 122.820 0.019 0.000 2.564 69 A HA 0.897 5.217 4.320 0.000 0.000 0.291 69 A C -1.659 175.937 177.584 0.019 0.000 1.102 69 A CA -0.219 51.839 52.037 0.035 0.000 0.660 69 A CB 1.533 20.553 19.000 0.032 0.000 1.283 69 A HN 0.601 nan 8.150 nan 0.000 0.430 70 A N -0.894 121.931 122.820 0.007 0.000 2.549 70 A HA 0.951 5.271 4.320 0.000 0.000 0.297 70 A C -0.123 177.431 177.584 -0.049 0.000 1.061 70 A CA 0.138 52.166 52.037 -0.014 0.000 0.690 70 A CB 1.401 20.396 19.000 -0.007 0.000 1.287 70 A HN 2.545 nan 8.150 nan 0.000 0.402 71 G N 0.002 108.763 108.800 -0.065 0.000 2.706 71 G HA2 0.600 4.560 3.960 0.000 0.000 0.307 71 G HA3 0.600 4.560 3.960 0.000 0.000 0.307 71 G C -1.692 173.162 174.900 -0.076 0.000 1.307 71 G CA -0.523 44.511 45.100 -0.109 0.000 0.790 71 G HN 0.623 nan 8.290 nan 0.000 0.503 72 I N 1.063 121.578 120.570 -0.092 0.000 2.465 72 I HA 0.356 4.526 4.170 0.000 0.000 0.291 72 I C 0.330 176.423 176.117 -0.040 0.000 1.014 72 I CA -0.881 60.387 61.300 -0.053 0.000 1.093 72 I CB 1.391 39.364 38.000 -0.045 0.000 1.267 72 I HN 0.155 nan 8.210 nan 0.000 0.431 73 V N 6.026 125.929 119.914 -0.017 0.000 2.529 73 V HA 0.010 4.130 4.120 0.000 0.000 0.292 73 V C 1.519 177.624 176.094 0.019 0.000 1.028 73 V CA 0.205 62.504 62.300 -0.001 0.000 1.074 73 V CB 0.806 32.629 31.823 -0.000 0.000 0.958 73 V HN 0.859 nan 8.190 nan 0.000 0.481 74 E N 3.215 123.444 120.200 0.047 0.000 2.127 74 E HA 0.033 4.383 4.350 0.000 0.000 0.191 74 E C 0.655 177.279 176.600 0.039 0.000 0.964 74 E CA 1.052 57.499 56.400 0.079 0.000 0.832 74 E CB 0.843 30.653 29.700 0.183 0.000 0.790 74 E HN 0.844 nan 8.360 nan 0.000 0.465 75 S N -0.162 115.554 115.700 0.026 0.000 2.587 75 S HA 0.546 5.016 4.470 0.000 0.000 0.269 75 S C -0.521 174.076 174.600 -0.006 0.000 1.154 75 S CA -0.922 57.280 58.200 0.003 0.000 0.824 75 S CB 0.979 64.174 63.200 -0.008 0.000 1.118 75 S HN 0.249 nan 8.310 nan 0.000 0.462 76 I N -0.577 119.983 120.570 -0.017 0.000 2.646 76 I HA 0.918 5.088 4.170 0.000 0.000 0.299 76 I C 0.426 176.517 176.117 -0.043 0.000 1.036 76 I CA -1.073 60.212 61.300 -0.025 0.000 1.074 76 I CB 1.587 39.573 38.000 -0.024 0.000 1.258 76 I HN 0.863 nan 8.210 nan 0.000 0.430 77 G N 2.474 111.240 108.800 -0.056 0.000 2.580 77 G HA2 0.298 4.258 3.960 0.000 0.000 0.278 77 G HA3 0.298 4.258 3.960 0.000 0.000 0.278 77 G C -0.573 174.253 174.900 -0.123 0.000 1.212 77 G CA -0.434 44.617 45.100 -0.081 0.000 0.939 77 G HN 0.829 nan 8.290 nan 0.000 0.513 78 E N -0.942 119.171 120.200 -0.146 0.000 2.414 78 E HA 0.381 4.731 4.350 0.000 0.000 0.263 78 E C 1.328 177.722 176.600 -0.343 0.000 1.000 78 E CA 1.606 57.899 56.400 -0.178 0.000 0.914 78 E CB 0.319 29.933 29.700 -0.142 0.000 0.948 78 E HN 1.157 nan 8.360 nan 0.000 0.444 79 G N 2.531 111.170 108.800 -0.269 0.000 2.199 79 G HA2 -0.269 3.691 3.960 0.000 0.000 0.254 79 G HA3 -0.269 3.691 3.960 0.000 0.000 0.254 79 G C 0.148 174.946 174.900 -0.169 0.000 0.982 79 G CA 0.069 44.972 45.100 -0.328 0.000 0.632 79 G HN 0.560 nan 8.290 nan 0.000 0.529 80 V N 1.967 121.801 119.914 -0.133 0.000 2.585 80 V HA 0.440 4.560 4.120 0.000 0.000 0.296 80 V C 1.633 177.737 176.094 0.016 0.000 1.035 80 V CA 1.559 63.861 62.300 0.004 0.000 1.084 80 V CB 1.272 33.086 31.823 -0.015 0.000 0.953 80 V HN 0.806 nan 8.190 nan 0.000 0.483 81 T N -1.522 113.058 114.554 0.043 0.000 2.969 81 T HA -0.021 4.330 4.350 0.000 0.000 0.258 81 T C 1.302 176.015 174.700 0.020 0.000 0.962 81 T CA 0.495 62.611 62.100 0.027 0.000 0.903 81 T CB 0.189 69.079 68.868 0.036 0.000 1.177 81 T HN 0.703 nan 8.240 nan 0.000 0.511 82 T N 0.855 115.423 114.554 0.023 0.000 3.065 82 T HA 0.435 4.785 4.350 0.000 0.000 0.252 82 T C 0.605 175.311 174.700 0.010 0.000 1.099 82 T CA 0.392 62.502 62.100 0.016 0.000 1.063 82 T CB -0.285 68.592 68.868 0.016 0.000 0.948 82 T HN 0.610 nan 8.240 nan 0.000 0.506 83 V N -2.009 117.910 119.914 0.009 0.000 3.078 83 V HA 0.841 4.961 4.120 0.000 0.000 0.311 83 V C -1.265 174.830 176.094 0.002 0.000 1.138 83 V CA -1.700 60.602 62.300 0.004 0.000 1.007 83 V CB 2.204 34.029 31.823 0.003 0.000 1.045 83 V HN 0.199 nan 8.190 nan 0.000 0.432 84 R N 1.144 121.645 120.500 0.000 0.000 2.808 84 R HA 0.645 4.985 4.340 0.000 0.000 0.272 84 R C -3.018 173.281 176.300 -0.001 0.000 0.995 84 R CA -2.088 54.011 56.100 -0.001 0.000 0.917 84 R CB 2.528 32.827 30.300 -0.001 0.000 1.217 84 R HN 0.521 nan 8.270 nan 0.000 0.471 85 P HA -0.040 nan 4.420 nan 0.000 0.262 85 P C 0.485 177.787 177.300 0.003 0.000 1.182 85 P CA 1.281 64.383 63.100 0.003 0.000 0.761 85 P CB 0.505 32.207 31.700 0.003 0.000 0.795 86 G N 2.089 110.891 108.800 0.004 0.000 2.234 86 G HA2 -0.193 3.767 3.960 0.000 0.000 0.235 86 G HA3 -0.193 3.767 3.960 0.000 0.000 0.235 86 G C -0.024 174.875 174.900 -0.001 0.000 0.997 86 G CA -0.294 44.808 45.100 0.002 0.000 0.623 86 G HN 0.503 nan 8.290 nan 0.000 0.514 87 D N 1.527 121.926 120.400 -0.002 0.000 2.414 87 D HA 0.389 5.029 4.640 0.000 0.000 0.242 87 D C 0.755 177.051 176.300 -0.007 0.000 1.129 87 D CA 0.278 54.277 54.000 -0.003 0.000 0.885 87 D CB 0.749 41.548 40.800 -0.001 0.000 1.198 87 D HN 0.335 nan 8.370 nan 0.000 0.437 88 K N 0.794 121.191 120.400 -0.005 0.000 2.322 88 K HA 0.348 4.668 4.320 0.000 0.000 0.283 88 K C -0.156 176.440 176.600 -0.007 0.000 1.042 88 K CA -0.450 55.832 56.287 -0.009 0.000 0.958 88 K CB 0.894 33.392 32.500 -0.003 0.000 0.984 88 K HN 0.259 nan 8.250 nan 0.000 0.473 89 V N 0.218 120.124 119.914 -0.013 0.000 3.130 89 V HA 0.624 4.744 4.120 0.000 0.000 0.310 89 V C -0.692 175.396 176.094 -0.010 0.000 1.158 89 V CA -1.130 61.164 62.300 -0.010 0.000 1.029 89 V CB 1.840 33.656 31.823 -0.013 0.000 1.057 89 V HN 0.608 nan 8.190 nan 0.000 0.436 90 I N 2.988 123.556 120.570 -0.003 0.000 2.439 90 I HA 0.499 4.669 4.170 0.000 0.000 0.285 90 I C -2.567 173.547 176.117 -0.006 0.000 1.021 90 I CA -2.117 59.185 61.300 0.003 0.000 1.091 90 I CB 2.870 40.884 38.000 0.022 0.000 1.242 90 I HN 0.533 nan 8.210 nan 0.000 0.439 91 P HA 0.167 nan 4.420 nan 0.000 0.269 91 P C -1.086 176.194 177.300 -0.034 0.000 1.209 91 P CA -0.022 63.074 63.100 -0.007 0.000 0.776 91 P CB 0.556 32.267 31.700 0.018 0.000 0.876 92 L N 3.631 124.806 121.223 -0.081 0.000 2.316 92 L HA 0.375 4.715 4.340 0.000 0.000 0.280 92 L C 1.396 178.134 176.870 -0.219 0.000 1.006 92 L CA -0.729 53.975 54.840 -0.227 0.000 0.836 92 L CB 0.691 42.611 42.059 -0.233 0.000 1.221 92 L HN 0.350 nan 8.230 nan 0.000 0.418 93 F N 0.009 119.813 119.950 -0.242 0.000 2.502 93 F HA 0.093 4.620 4.527 0.000 0.000 0.298 93 F C 0.682 176.364 175.800 -0.197 0.000 1.111 93 F CA -0.045 57.824 58.000 -0.219 0.000 1.445 93 F CB -0.381 38.481 39.000 -0.230 0.000 1.081 93 F HN 0.265 nan 8.300 nan 0.000 0.558 94 T N 4.175 118.318 114.554 -0.684 0.000 2.772 94 T HA 0.370 4.720 4.350 0.000 0.000 0.288 94 T C -2.530 171.997 174.700 -0.288 0.000 0.994 94 T CA -1.559 60.311 62.100 -0.383 0.000 0.951 94 T CB 1.682 70.308 68.868 -0.403 0.000 0.933 94 T HN -0.146 nan 8.240 nan 0.000 0.447 95 P HA 0.189 nan 4.420 nan 0.000 0.274 95 P C -0.649 176.593 177.300 -0.098 0.000 1.260 95 P CA -0.500 62.522 63.100 -0.130 0.000 0.793 95 P CB 0.597 32.231 31.700 -0.110 0.000 1.048 96 Q N 0.070 119.829 119.800 -0.069 0.000 3.021 96 Q HA 0.228 4.568 4.340 0.000 0.000 0.234 96 Q C 0.666 176.643 176.000 -0.039 0.000 0.930 96 Q CA -0.430 55.350 55.803 -0.037 0.000 0.714 96 Q CB -0.058 28.675 28.738 -0.008 0.000 1.325 96 Q HN 0.635 nan 8.270 nan 0.000 0.473 97 C N 0.823 120.094 119.300 -0.049 0.000 2.435 97 C HA 0.295 4.755 4.460 0.000 0.000 0.279 97 C C 1.691 176.659 174.990 -0.037 0.000 1.321 97 C CA 1.002 59.989 59.018 -0.052 0.000 1.752 97 C CB -1.043 26.659 27.740 -0.064 0.000 1.959 97 C HN 1.061 nan 8.230 nan 0.000 0.500 98 G N 0.455 109.242 108.800 -0.023 0.000 2.179 98 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 98 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 98 G C 0.816 175.709 174.900 -0.012 0.000 0.977 98 G CA 0.850 45.944 45.100 -0.010 0.000 0.641 98 G HN 0.650 nan 8.290 nan 0.000 0.533 99 K N -0.780 119.608 120.400 -0.021 0.000 2.474 99 K HA 0.257 4.577 4.320 0.000 0.000 0.204 99 K C 1.815 178.405 176.600 -0.017 0.000 1.220 99 K CA 0.427 56.702 56.287 -0.021 0.000 0.966 99 K CB 0.469 32.949 32.500 -0.032 0.000 1.049 99 K HN 0.688 nan 8.250 nan 0.000 0.554 100 C N 0.214 119.501 119.300 -0.022 0.000 2.633 100 C HA 0.313 4.773 4.460 0.000 0.000 0.345 100 C C 1.800 176.790 174.990 0.001 0.000 1.384 100 C CA -0.714 58.291 59.018 -0.020 0.000 2.418 100 C CB 0.917 28.633 27.740 -0.040 0.000 2.425 100 C HN 0.453 nan 8.230 nan 0.000 0.705 101 R N 0.155 120.659 120.500 0.005 0.000 2.105 101 R HA -0.071 4.269 4.340 0.000 0.000 0.239 101 R C 1.833 178.168 176.300 0.058 0.000 1.135 101 R CA 1.970 58.089 56.100 0.032 0.000 0.967 101 R CB -0.326 29.990 30.300 0.027 0.000 0.861 101 R HN 0.796 nan 8.270 nan 0.000 0.442 102 V N -0.497 119.435 119.914 0.030 0.000 2.379 102 V HA -0.280 3.841 4.120 0.000 0.000 0.245 102 V C 2.406 178.543 176.094 0.072 0.000 1.044 102 V CA 1.578 63.903 62.300 0.042 0.000 1.036 102 V CB -0.388 31.441 31.823 0.010 0.000 0.664 102 V HN 0.515 nan 8.190 nan 0.000 0.453 103 C N -0.084 119.240 119.300 0.039 0.000 2.425 103 C HA -0.135 4.325 4.460 0.000 0.000 0.277 103 C C 2.701 177.725 174.990 0.058 0.000 1.280 103 C CA 0.995 60.038 59.018 0.042 0.000 1.744 103 C CB -0.977 26.770 27.740 0.012 0.000 1.989 103 C HN 0.528 nan 8.230 nan 0.000 0.491 104 K N -0.783 119.652 120.400 0.058 0.000 2.296 104 K HA -0.037 4.283 4.320 0.000 0.000 0.200 104 K C 0.951 177.595 176.600 0.074 0.000 1.048 104 K CA 0.268 56.586 56.287 0.051 0.000 0.966 104 K CB -0.137 32.383 32.500 0.033 0.000 0.754 104 K HN 0.583 nan 8.250 nan 0.000 0.466 105 H N 1.275 120.354 119.070 0.015 0.000 2.683 105 H HA 0.039 4.596 4.556 0.000 0.000 0.339 105 H C -1.970 173.372 175.328 0.022 0.000 1.081 105 H CA -1.856 54.203 56.048 0.018 0.000 1.432 105 H CB 1.521 31.294 29.762 0.019 0.000 1.462 105 H HN -0.121 nan 8.280 nan 0.000 0.557 106 P HA -0.116 nan 4.420 nan 0.000 0.218 106 P C 0.605 178.008 177.300 0.172 0.000 1.148 106 P CA 1.181 64.296 63.100 0.024 0.000 0.822 106 P CB 0.526 32.175 31.700 -0.085 0.000 0.784 107 E N -1.022 119.430 120.200 0.420 0.000 2.498 107 E HA 0.202 4.552 4.350 0.000 0.000 0.203 107 E C 1.165 177.846 176.600 0.136 0.000 1.013 107 E CA 0.070 56.612 56.400 0.236 0.000 0.927 107 E CB 0.149 29.976 29.700 0.211 0.000 1.012 107 E HN 0.132 nan 8.360 nan 0.000 0.482 108 G N 2.006 110.901 108.800 0.159 0.000 2.420 108 G HA2 0.243 4.203 3.960 0.000 0.000 0.284 108 G HA3 0.243 4.203 3.960 0.000 0.000 0.284 108 G C 0.567 175.522 174.900 0.092 0.000 1.177 108 G CA -0.311 44.813 45.100 0.039 0.000 0.841 108 G HN 0.117 nan 8.290 nan 0.000 0.527 109 N N 0.108 118.871 118.700 0.105 0.000 2.104 109 N HA 0.014 4.754 4.740 0.000 0.000 0.227 109 N C -0.073 175.546 175.510 0.182 0.000 1.321 109 N CA -0.382 52.750 53.050 0.136 0.000 0.877 109 N CB 0.223 38.800 38.487 0.151 0.000 1.117 109 N HN 0.284 nan 8.380 nan 0.000 0.486 110 F N 3.617 123.566 119.950 -0.003 0.000 2.678 110 F HA 0.294 4.821 4.527 0.000 0.000 0.358 110 F C 0.654 176.441 175.800 -0.021 0.000 1.256 110 F CA -1.593 56.399 58.000 -0.013 0.000 1.278 110 F CB -1.058 37.933 39.000 -0.015 0.000 1.681 110 F HN 0.132 nan 8.300 nan 0.000 0.661 111 C N 5.143 124.378 119.300 -0.109 0.000 2.502 111 C HA -0.049 4.412 4.460 0.000 0.000 0.404 111 C C 2.072 176.875 174.990 -0.311 0.000 1.409 111 C CA -0.319 58.601 59.018 -0.162 0.000 1.648 111 C CB -0.656 27.015 27.740 -0.114 0.000 2.571 111 C HN 0.833 nan 8.230 nan 0.000 0.601 112 L N 4.354 125.444 121.223 -0.222 0.000 2.456 112 L HA -0.043 4.297 4.340 0.000 0.000 0.224 112 L C 2.065 178.807 176.870 -0.212 0.000 1.148 112 L CA 1.006 55.707 54.840 -0.232 0.000 0.825 112 L CB -0.536 41.443 42.059 -0.133 0.000 0.937 112 L HN 0.702 nan 8.230 nan 0.000 0.450 113 K N 0.698 120.987 120.400 -0.185 0.000 2.444 113 K HA 0.050 4.370 4.320 0.000 0.000 0.193 113 K C 0.319 176.818 176.600 -0.168 0.000 1.024 113 K CA -0.110 56.087 56.287 -0.149 0.000 1.077 113 K CB -0.769 31.663 32.500 -0.113 0.000 0.833 113 K HN 0.501 nan 8.250 nan 0.000 0.517 114 N N 0.828 119.374 118.700 -0.257 0.000 2.344 114 N HA -0.115 4.625 4.740 0.000 0.000 0.236 114 N C 0.127 175.552 175.510 -0.141 0.000 1.279 114 N CA 0.183 53.096 53.050 -0.228 0.000 0.882 114 N CB 0.463 38.704 38.487 -0.410 0.000 1.110 114 N HN -0.198 nan 8.380 nan 0.000 0.436 115 D N -0.365 119.996 120.400 -0.066 0.000 2.463 115 D HA 0.106 4.746 4.640 0.000 0.000 0.224 115 D C 0.573 176.886 176.300 0.023 0.000 1.174 115 D CA -0.303 53.684 54.000 -0.022 0.000 0.829 115 D CB -0.035 40.760 40.800 -0.008 0.000 0.993 115 D HN 0.553 nan 8.370 nan 0.000 0.497 116 L N -0.629 120.631 121.223 0.063 0.000 2.200 116 L HA 0.193 4.533 4.340 0.000 0.000 0.200 116 L C 1.942 178.910 176.870 0.163 0.000 1.072 116 L CA 1.216 56.149 54.840 0.154 0.000 0.787 116 L CB -0.517 41.726 42.059 0.307 0.000 0.957 116 L HN -0.116 nan 8.230 nan 0.000 0.459 117 S N -0.011 115.801 115.700 0.186 0.000 2.348 117 S HA 0.000 4.470 4.470 0.000 0.000 0.221 117 S C 0.934 175.577 174.600 0.072 0.000 1.033 117 S CA 1.290 59.579 58.200 0.149 0.000 1.010 117 S CB -0.198 63.081 63.200 0.131 0.000 0.891 117 S HN 0.285 nan 8.310 nan 0.000 0.442 118 M N 1.682 121.306 119.600 0.040 0.000 2.386 118 M HA 0.360 4.840 4.480 0.000 0.000 0.245 118 M C -3.033 173.282 176.300 0.025 0.000 0.982 118 M CA -2.905 52.411 55.300 0.026 0.000 0.860 118 M CB 0.300 32.908 32.600 0.012 0.000 1.371 118 M HN -0.128 nan 8.290 nan 0.000 0.425 119 P HA 0.073 nan 4.420 nan 0.000 0.260 119 P C 0.289 177.606 177.300 0.028 0.000 1.185 119 P CA 0.383 63.508 63.100 0.041 0.000 0.763 119 P CB 0.377 32.111 31.700 0.056 0.000 0.776 120 R N 2.703 123.229 120.500 0.042 0.000 2.316 120 R HA 0.304 4.644 4.340 0.000 0.000 0.201 120 R C 1.232 177.602 176.300 0.115 0.000 0.888 120 R CA 0.168 56.303 56.100 0.058 0.000 1.041 120 R CB -0.203 30.137 30.300 0.067 0.000 1.115 120 R HN 0.529 nan 8.270 nan 0.000 0.559 121 G N 2.402 111.287 108.800 0.140 0.000 2.295 121 G HA2 -0.302 3.658 3.960 0.000 0.000 0.287 121 G HA3 -0.302 3.658 3.960 0.000 0.000 0.287 121 G C 0.079 175.205 174.900 0.377 0.000 1.055 121 G CA 0.766 46.023 45.100 0.261 0.000 0.922 121 G HN 0.550 nan 8.290 nan 0.000 0.503 122 T N -3.390 111.284 114.554 0.200 0.000 2.858 122 T HA 0.816 5.166 4.350 0.000 0.000 0.285 122 T C 0.817 175.417 174.700 -0.167 0.000 1.052 122 T CA -1.137 61.010 62.100 0.079 0.000 1.009 122 T CB 1.597 70.505 68.868 0.067 0.000 1.241 122 T HN 0.129 nan 8.240 nan 0.000 0.542 123 M N 1.165 120.569 119.600 -0.328 0.000 2.036 123 M HA 0.233 4.713 4.480 0.000 0.000 0.276 123 M C 1.768 177.986 176.300 -0.136 0.000 1.262 123 M CA -0.298 54.820 55.300 -0.304 0.000 1.097 123 M CB 0.066 32.501 32.600 -0.275 0.000 1.386 123 M HN 0.711 nan 8.290 nan 0.000 0.482 124 Q N 1.091 120.828 119.800 -0.106 0.000 2.181 124 Q HA -0.181 4.159 4.340 0.000 0.000 0.205 124 Q C 1.044 177.013 176.000 -0.053 0.000 0.980 124 Q CA 1.780 57.541 55.803 -0.070 0.000 0.862 124 Q CB -0.560 28.140 28.738 -0.063 0.000 0.905 124 Q HN 0.728 nan 8.270 nan 0.000 0.429 125 D N -1.374 118.995 120.400 -0.052 0.000 2.352 125 D HA 0.038 4.678 4.640 0.000 0.000 0.232 125 D C 1.030 177.316 176.300 -0.024 0.000 1.055 125 D CA 0.832 54.813 54.000 -0.033 0.000 0.891 125 D CB -0.235 40.549 40.800 -0.027 0.000 0.897 125 D HN 0.281 nan 8.370 nan 0.000 0.529 126 G N -0.353 108.433 108.800 -0.024 0.000 2.176 126 G HA2 -0.236 3.724 3.960 0.000 0.000 0.253 126 G HA3 -0.236 3.724 3.960 0.000 0.000 0.253 126 G C 0.402 175.309 174.900 0.012 0.000 0.979 126 G CA 0.590 45.691 45.100 0.002 0.000 0.641 126 G HN 0.885 nan 8.290 nan 0.000 0.530 127 T N -2.361 112.188 114.554 -0.008 0.000 2.930 127 T HA 0.770 5.120 4.350 0.000 0.000 0.290 127 T C -0.139 174.567 174.700 0.011 0.000 1.052 127 T CA 0.332 62.437 62.100 0.008 0.000 1.017 127 T CB 2.215 71.082 68.868 -0.001 0.000 1.137 127 T HN 1.100 nan 8.240 nan 0.000 0.511 128 S N -0.557 115.188 115.700 0.075 0.000 2.565 128 S HA 0.455 4.925 4.470 0.000 0.000 0.290 128 S C 0.725 175.417 174.600 0.152 0.000 1.150 128 S CA -0.934 57.398 58.200 0.220 0.000 1.058 128 S CB 0.830 64.158 63.200 0.214 0.000 1.032 128 S HN 0.660 nan 8.310 nan 0.000 0.510 129 R N 1.863 122.491 120.500 0.213 0.000 2.334 129 R HA 0.215 4.555 4.340 0.000 0.000 0.216 129 R C -0.835 175.316 176.300 -0.248 0.000 0.905 129 R CA 0.235 56.272 56.100 -0.105 0.000 1.064 129 R CB -0.280 29.881 30.300 -0.232 0.000 1.046 129 R HN 0.510 nan 8.270 nan 0.000 0.508 130 F N 0.807 120.769 119.950 0.021 0.000 2.450 130 F HA 0.345 4.872 4.527 0.000 0.000 0.332 130 F C 0.643 176.425 175.800 -0.030 0.000 1.093 130 F CA -0.664 57.306 58.000 -0.050 0.000 1.003 130 F CB 1.794 40.698 39.000 -0.161 0.000 1.151 130 F HN -0.211 nan 8.300 nan 0.000 0.474 131 T N -0.747 113.928 114.554 0.202 0.000 2.912 131 T HA 0.581 4.931 4.350 0.000 0.000 0.299 131 T C -1.425 173.354 174.700 0.130 0.000 1.052 131 T CA -0.874 61.303 62.100 0.127 0.000 0.996 131 T CB 1.322 70.246 68.868 0.094 0.000 1.070 131 T HN 0.811 nan 8.240 nan 0.000 0.465 132 C N 3.730 123.113 119.300 0.138 0.000 2.607 132 C HA 0.681 5.141 4.460 0.000 0.000 0.350 132 C C 0.549 175.690 174.990 0.252 0.000 1.101 132 C CA -0.432 58.700 59.018 0.191 0.000 1.282 132 C CB -0.296 27.559 27.740 0.192 0.000 1.825 132 C HN 1.150 nan 8.230 nan 0.000 0.460 133 R N 3.912 124.524 120.500 0.188 0.000 3.651 133 R HA -0.174 4.166 4.340 0.000 0.000 0.292 133 R C 1.177 177.543 176.300 0.111 0.000 1.161 133 R CA 1.170 57.353 56.100 0.138 0.000 0.787 133 R CB -1.883 28.499 30.300 0.135 0.000 1.249 133 R HN 2.098 nan 8.270 nan 0.000 0.476 134 G N -0.418 108.444 108.800 0.103 0.000 2.184 134 G HA2 -0.387 3.573 3.960 0.000 0.000 0.264 134 G HA3 -0.387 3.573 3.960 0.000 0.000 0.264 134 G C 0.046 175.001 174.900 0.091 0.000 0.975 134 G CA 0.995 46.143 45.100 0.081 0.000 0.642 134 G HN 0.381 nan 8.290 nan 0.000 0.536 135 K N 1.391 121.869 120.400 0.130 0.000 2.159 135 K HA 0.501 4.821 4.320 0.000 0.000 0.266 135 K C -2.569 174.089 176.600 0.096 0.000 0.975 135 K CA -2.107 54.257 56.287 0.129 0.000 0.865 135 K CB 2.097 34.722 32.500 0.209 0.000 1.087 135 K HN -0.002 nan 8.250 nan 0.000 0.446 136 P HA 0.062 nan 4.420 nan 0.000 0.267 136 P C -0.597 176.670 177.300 -0.056 0.000 1.205 136 P CA 0.044 63.147 63.100 0.005 0.000 0.765 136 P CB 0.434 32.115 31.700 -0.030 0.000 0.828 137 I N 3.326 123.872 120.570 -0.039 0.000 2.441 137 I HA 0.278 4.448 4.170 0.000 0.000 0.295 137 I C 0.963 177.035 176.117 -0.075 0.000 0.994 137 I CA -0.885 60.345 61.300 -0.118 0.000 1.144 137 I CB 0.513 38.402 38.000 -0.186 0.000 1.314 137 I HN 0.413 nan 8.210 nan 0.000 0.445 138 H N 4.514 123.606 119.070 0.036 0.000 2.690 138 H HA 0.218 4.774 4.556 0.000 0.000 0.365 138 H C 0.272 175.686 175.328 0.144 0.000 1.142 138 H CA 0.314 56.448 56.048 0.142 0.000 1.417 138 H CB 0.615 30.444 29.762 0.111 0.000 1.446 138 H HN 0.412 nan 8.280 nan 0.000 0.599 139 H N 0.735 120.021 119.070 0.359 0.000 2.509 139 H HA 0.115 4.671 4.556 0.000 0.000 0.359 139 H C -0.737 174.792 175.328 0.334 0.000 1.253 139 H CA -0.180 56.076 56.048 0.348 0.000 1.373 139 H CB 1.101 31.040 29.762 0.295 0.000 1.555 139 H HN 0.372 nan 8.280 nan 0.000 0.586 140 F N 1.722 121.808 119.950 0.227 0.000 2.500 140 F HA 0.198 4.725 4.527 0.000 0.000 0.349 140 F C -0.082 175.791 175.800 0.121 0.000 1.127 140 F CA -1.036 57.036 58.000 0.120 0.000 0.998 140 F CB -0.196 38.833 39.000 0.047 0.000 1.237 140 F HN 0.545 nan 8.300 nan 0.000 0.439 141 L N 6.189 127.309 121.223 -0.172 0.000 3.678 141 L HA -0.270 4.070 4.340 0.000 0.000 0.425 141 L C 1.215 178.046 176.870 -0.065 0.000 1.240 141 L CA 0.912 55.615 54.840 -0.229 0.000 0.876 141 L CB -1.680 40.063 42.059 -0.526 0.000 1.766 141 L HN 1.147 nan 8.230 nan 0.000 0.917 142 G N -1.076 107.746 108.800 0.036 0.000 2.233 142 G HA2 -0.393 3.567 3.960 0.000 0.000 0.270 142 G HA3 -0.393 3.567 3.960 0.000 0.000 0.270 142 G C 0.692 175.648 174.900 0.093 0.000 1.011 142 G CA 1.485 46.613 45.100 0.048 0.000 0.762 142 G HN 0.729 nan 8.290 nan 0.000 0.511 143 T N -5.042 109.594 114.554 0.136 0.000 3.463 143 T HA 0.534 4.884 4.350 0.000 0.000 0.203 143 T C 1.035 175.862 174.700 0.213 0.000 0.955 143 T CA 1.046 63.229 62.100 0.139 0.000 1.230 143 T CB 0.373 69.304 68.868 0.105 0.000 1.392 143 T HN 1.354 nan 8.240 nan 0.000 0.361 144 S N 1.702 117.526 115.700 0.206 0.000 3.681 144 S HA -0.102 4.368 4.470 0.000 0.000 0.473 144 S C 0.670 175.327 174.600 0.093 0.000 0.830 144 S CA 0.648 58.949 58.200 0.167 0.000 1.355 144 S CB -1.639 61.706 63.200 0.241 0.000 0.892 144 S HN 1.192 nan 8.310 nan 0.000 0.649 145 T N -2.103 112.452 114.554 0.001 0.000 3.069 145 T HA 0.334 4.684 4.350 0.000 0.000 0.252 145 T C 0.262 175.075 174.700 0.190 0.000 1.053 145 T CA -0.132 61.980 62.100 0.020 0.000 0.964 145 T CB -0.145 68.725 68.868 0.003 0.000 1.005 145 T HN 0.311 nan 8.240 nan 0.000 0.532 146 F N 2.995 123.010 119.950 0.109 0.000 2.669 146 F HA 0.692 5.219 4.527 0.000 0.000 0.353 146 F C 0.731 176.634 175.800 0.171 0.000 1.192 146 F CA -1.485 56.646 58.000 0.219 0.000 1.317 146 F CB -0.942 38.139 39.000 0.135 0.000 1.652 146 F HN 0.208 nan 8.300 nan 0.000 0.608 147 S N -0.256 115.495 115.700 0.085 0.000 2.542 147 S HA 0.253 4.724 4.470 0.000 0.000 0.276 147 S C 0.513 174.903 174.600 -0.351 0.000 1.148 147 S CA -0.531 57.654 58.200 -0.026 0.000 0.886 147 S CB 1.260 64.485 63.200 0.041 0.000 1.109 147 S HN 0.401 nan 8.310 nan 0.000 0.458 148 Q N 1.070 120.742 119.800 -0.214 0.000 2.170 148 Q HA 0.017 4.357 4.340 0.000 0.000 0.203 148 Q C -0.604 175.028 176.000 -0.612 0.000 0.976 148 Q CA 1.412 56.960 55.803 -0.426 0.000 0.858 148 Q CB 0.067 28.796 28.738 -0.015 0.000 0.907 148 Q HN 0.659 nan 8.270 nan 0.000 0.433 149 Y N -1.419 118.806 120.300 -0.127 0.000 2.477 149 Y HA 0.453 5.003 4.550 0.000 0.000 0.347 149 Y C -0.099 175.832 175.900 0.052 0.000 0.981 149 Y CA -0.692 57.368 58.100 -0.066 0.000 1.033 149 Y CB 2.497 40.947 38.460 -0.015 0.000 1.245 149 Y HN -0.311 nan 8.280 nan 0.000 0.455 150 T N 1.378 116.023 114.554 0.152 0.000 2.864 150 T HA 0.749 5.099 4.350 0.000 0.000 0.299 150 T C -1.957 172.788 174.700 0.075 0.000 1.166 150 T CA -0.563 61.660 62.100 0.205 0.000 1.007 150 T CB 1.170 70.182 68.868 0.239 0.000 1.219 150 T HN 0.331 nan 8.240 nan 0.000 0.506 151 V N 3.665 123.583 119.914 0.006 0.000 2.444 151 V HA 0.713 4.833 4.120 0.000 0.000 0.294 151 V C 0.059 176.180 176.094 0.044 0.000 1.022 151 V CA -0.640 61.655 62.300 -0.008 0.000 0.850 151 V CB 1.209 32.983 31.823 -0.082 0.000 0.992 151 V HN 0.835 nan 8.190 nan 0.000 0.426 152 V N 0.715 120.643 119.914 0.022 0.000 2.960 152 V HA 0.683 4.803 4.120 0.000 0.000 0.315 152 V C -0.340 175.744 176.094 -0.017 0.000 1.087 152 V CA -0.881 61.426 62.300 0.011 0.000 0.982 152 V CB 2.170 34.007 31.823 0.024 0.000 1.039 152 V HN 0.705 nan 8.190 nan 0.000 0.437 153 D N 1.633 122.014 120.400 -0.032 0.000 2.382 153 D HA 0.086 4.726 4.640 0.000 0.000 0.245 153 D C 0.919 177.213 176.300 -0.011 0.000 1.120 153 D CA 0.477 54.462 54.000 -0.025 0.000 0.890 153 D CB 1.981 42.754 40.800 -0.045 0.000 1.201 153 D HN 0.945 nan 8.370 nan 0.000 0.433 154 E N 1.787 121.994 120.200 0.012 0.000 2.130 154 E HA -0.205 4.145 4.350 0.000 0.000 0.196 154 E C 1.924 178.518 176.600 -0.009 0.000 0.998 154 E CA 1.006 57.416 56.400 0.016 0.000 0.806 154 E CB -0.040 29.695 29.700 0.059 0.000 0.738 154 E HN 0.630 nan 8.360 nan 0.000 0.459 155 I N -1.831 118.722 120.570 -0.028 0.000 3.176 155 I HA -0.012 4.159 4.170 0.000 0.000 0.275 155 I C 0.880 176.965 176.117 -0.052 0.000 1.298 155 I CA 0.677 61.951 61.300 -0.043 0.000 1.445 155 I CB 0.264 38.228 38.000 -0.059 0.000 1.075 155 I HN -0.111 nan 8.210 nan 0.000 0.482 156 S N 0.712 116.383 115.700 -0.048 0.000 2.588 156 S HA 0.442 4.912 4.470 0.000 0.000 0.245 156 S C -0.086 174.487 174.600 -0.045 0.000 1.021 156 S CA -0.318 57.846 58.200 -0.060 0.000 1.006 156 S CB 0.541 63.710 63.200 -0.052 0.000 0.830 156 S HN 0.315 nan 8.310 nan 0.000 0.468 157 V N 0.955 120.849 119.914 -0.034 0.000 3.012 157 V HA 0.876 4.996 4.120 0.000 0.000 0.307 157 V C -1.737 174.347 176.094 -0.017 0.000 1.166 157 V CA -0.620 61.667 62.300 -0.023 0.000 0.974 157 V CB 1.991 33.807 31.823 -0.011 0.000 1.040 157 V HN 0.274 nan 8.190 nan 0.000 0.428 158 A N 5.098 127.911 122.820 -0.011 0.000 2.371 158 A HA 0.756 5.077 4.320 0.000 0.000 0.311 158 A C -0.760 176.826 177.584 0.004 0.000 1.068 158 A CA -0.767 51.270 52.037 -0.001 0.000 0.744 158 A CB 1.577 20.582 19.000 0.007 0.000 1.239 158 A HN 0.918 nan 8.150 nan 0.000 0.435 159 K N 2.726 123.130 120.400 0.006 0.000 2.249 159 K HA 0.568 4.888 4.320 0.000 0.000 0.280 159 K C -0.409 176.197 176.600 0.010 0.000 1.033 159 K CA -0.230 56.061 56.287 0.006 0.000 0.946 159 K CB 0.297 32.800 32.500 0.006 0.000 1.005 159 K HN 0.718 nan 8.250 nan 0.000 0.469 160 I N -0.738 119.838 120.570 0.010 0.000 3.067 160 I HA 0.367 4.537 4.170 0.000 0.000 0.312 160 I C -0.310 175.815 176.117 0.013 0.000 1.073 160 I CA -1.245 60.064 61.300 0.015 0.000 1.016 160 I CB 1.430 39.441 38.000 0.018 0.000 1.227 160 I HN 0.536 nan 8.210 nan 0.000 0.456 161 D N 2.153 122.564 120.400 0.017 0.000 2.658 161 D HA -0.038 4.602 4.640 0.000 0.000 0.230 161 D C 1.143 177.450 176.300 0.011 0.000 1.118 161 D CA 0.846 54.854 54.000 0.013 0.000 0.848 161 D CB 1.588 42.398 40.800 0.017 0.000 1.160 161 D HN 0.748 nan 8.370 nan 0.000 0.497 162 A N 3.994 126.818 122.820 0.006 0.000 2.019 162 A HA -0.041 4.280 4.320 0.000 0.000 0.219 162 A C 1.897 179.484 177.584 0.005 0.000 1.164 162 A CA 1.750 53.789 52.037 0.004 0.000 0.644 162 A CB -0.148 18.853 19.000 0.001 0.000 0.805 162 A HN 0.625 nan 8.150 nan 0.000 0.449 163 A N 0.118 122.941 122.820 0.005 0.000 2.275 163 A HA 0.399 4.719 4.320 0.000 0.000 0.212 163 A C 1.187 178.781 177.584 0.016 0.000 1.201 163 A CA 0.549 52.589 52.037 0.004 0.000 0.843 163 A CB -0.607 18.390 19.000 -0.006 0.000 0.873 163 A HN 0.651 nan 8.150 nan 0.000 0.492 164 S N 1.357 117.074 115.700 0.028 0.000 2.576 164 S HA 0.393 4.863 4.470 0.000 0.000 0.276 164 S C -2.675 171.956 174.600 0.051 0.000 1.339 164 S CA -1.235 57.001 58.200 0.058 0.000 1.039 164 S CB 0.357 63.598 63.200 0.069 0.000 0.902 164 S HN 0.243 nan 8.310 nan 0.000 0.516 165 P HA 0.209 nan 4.420 nan 0.000 0.273 165 P C 0.589 177.902 177.300 0.021 0.000 1.428 165 P CA -0.358 62.776 63.100 0.058 0.000 0.995 165 P CB 0.249 32.007 31.700 0.097 0.000 1.286 166 L N 2.401 123.630 121.223 0.010 0.000 2.265 166 L HA -0.163 4.177 4.340 0.000 0.000 0.215 166 L C 2.335 179.203 176.870 -0.004 0.000 1.117 166 L CA 1.322 56.160 54.840 -0.003 0.000 0.782 166 L CB -0.693 41.368 42.059 0.003 0.000 0.914 166 L HN 0.363 nan 8.230 nan 0.000 0.441 167 E N 0.835 121.038 120.200 0.005 0.000 2.427 167 E HA -0.168 4.183 4.350 0.000 0.000 0.196 167 E C 1.410 177.997 176.600 -0.020 0.000 1.028 167 E CA 0.877 57.282 56.400 0.008 0.000 0.864 167 E CB 0.164 29.874 29.700 0.017 0.000 0.813 167 E HN 0.473 nan 8.360 nan 0.000 0.514 168 K N 0.424 120.789 120.400 -0.059 0.000 2.273 168 K HA 0.061 4.381 4.320 0.000 0.000 0.206 168 K C 2.120 178.561 176.600 -0.266 0.000 1.072 168 K CA 0.842 57.038 56.287 -0.152 0.000 0.953 168 K CB 0.229 32.635 32.500 -0.157 0.000 1.043 168 K HN 0.067 nan 8.250 nan 0.000 0.477 169 V N 0.766 120.511 119.914 -0.282 0.000 3.241 169 V HA -0.185 3.935 4.120 0.000 0.000 0.269 169 V C 2.149 178.179 176.094 -0.107 0.000 1.151 169 V CA 1.265 63.403 62.300 -0.270 0.000 1.158 169 V CB -1.753 29.954 31.823 -0.192 0.000 0.764 169 V HN 0.470 nan 8.190 nan 0.000 0.508 170 C N -0.493 118.774 119.300 -0.056 0.000 2.419 170 C HA -0.014 4.446 4.460 0.000 0.000 0.281 170 C C 2.390 177.396 174.990 0.027 0.000 1.336 170 C CA 0.506 59.524 59.018 0.001 0.000 1.770 170 C CB -1.878 25.874 27.740 0.021 0.000 1.929 170 C HN 0.569 nan 8.230 nan 0.000 0.509 171 L N 0.537 121.762 121.223 0.003 0.000 2.362 171 L HA 0.005 4.345 4.340 0.000 0.000 0.219 171 L C 2.583 179.542 176.870 0.148 0.000 1.134 171 L CA 1.153 56.032 54.840 0.064 0.000 0.807 171 L CB -0.459 41.617 42.059 0.029 0.000 0.927 171 L HN 0.341 nan 8.230 nan 0.000 0.447 172 I N -0.214 120.421 120.570 0.109 0.000 3.001 172 I HA -0.119 4.051 4.170 0.000 0.000 0.268 172 I C 2.386 178.687 176.117 0.306 0.000 1.267 172 I CA 0.815 62.232 61.300 0.194 0.000 1.472 172 I CB -0.408 37.653 38.000 0.102 0.000 1.089 172 I HN 0.224 nan 8.210 nan 0.000 0.468 173 G N -0.693 108.256 108.800 0.248 0.000 2.534 173 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 173 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 173 G C 1.178 176.358 174.900 0.468 0.000 1.128 173 G CA 0.948 46.206 45.100 0.264 0.000 0.784 173 G HN 0.497 nan 8.290 nan 0.000 0.542 174 C N -2.519 117.091 119.300 0.517 0.000 3.301 174 C HA 0.476 4.936 4.460 0.000 0.000 0.172 174 C C 2.872 178.144 174.990 0.470 0.000 2.629 174 C CA 1.551 60.970 59.018 0.668 0.000 0.959 174 C CB -0.427 27.605 27.740 0.487 0.000 1.292 174 C HN 0.393 nan 8.230 nan 0.000 0.693 175 G N 0.991 109.968 108.800 0.294 0.000 2.672 175 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 175 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 175 G C 1.344 176.346 174.900 0.169 0.000 1.238 175 G CA 1.826 47.050 45.100 0.207 0.000 0.791 175 G HN 0.667 nan 8.290 nan 0.000 0.606 176 F N 2.014 121.997 119.950 0.055 0.000 2.075 176 F HA -0.079 4.449 4.527 0.000 0.000 0.297 176 F C 3.025 178.800 175.800 -0.041 0.000 1.113 176 F CA 2.059 60.043 58.000 -0.027 0.000 1.218 176 F CB -0.523 38.408 39.000 -0.115 0.000 0.984 176 F HN 0.173 nan 8.300 nan 0.000 0.472 177 S N -0.153 115.511 115.700 -0.061 0.000 2.359 177 S HA -0.213 4.257 4.470 0.000 0.000 0.224 177 S C 1.954 176.438 174.600 -0.193 0.000 1.035 177 S CA 1.841 59.899 58.200 -0.237 0.000 1.018 177 S CB -0.890 62.083 63.200 -0.378 0.000 0.876 177 S HN 0.513 nan 8.310 nan 0.000 0.448 178 T N 1.747 116.248 114.554 -0.089 0.000 2.607 178 T HA -0.104 4.246 4.350 0.000 0.000 0.267 178 T C 2.076 176.723 174.700 -0.088 0.000 1.049 178 T CA 1.545 63.642 62.100 -0.005 0.000 1.162 178 T CB -1.107 67.875 68.868 0.190 0.000 0.863 178 T HN 0.551 nan 8.240 nan 0.000 0.424 179 G N -0.184 108.545 108.800 -0.117 0.000 2.480 179 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 179 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 179 G C 1.391 176.125 174.900 -0.277 0.000 1.200 179 G CA 0.945 45.939 45.100 -0.175 0.000 0.782 179 G HN 0.490 nan 8.290 nan 0.000 0.554 180 Y N 1.869 121.827 120.300 -0.571 0.000 2.114 180 Y HA -0.136 4.414 4.550 0.000 0.000 0.282 180 Y C 2.903 178.591 175.900 -0.355 0.000 1.165 180 Y CA 1.927 59.678 58.100 -0.581 0.000 1.148 180 Y CB -0.564 37.239 38.460 -1.094 0.000 0.972 180 Y HN 0.148 nan 8.280 nan 0.000 0.504 181 G N -1.805 106.893 108.800 -0.170 0.000 2.408 181 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 181 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 181 G C 1.880 176.541 174.900 -0.398 0.000 1.150 181 G CA 0.954 45.766 45.100 -0.480 0.000 0.776 181 G HN 0.421 nan 8.290 nan 0.000 0.542 182 S N 0.884 116.427 115.700 -0.262 0.000 2.374 182 S HA -0.096 4.374 4.470 0.000 0.000 0.227 182 S C 2.706 177.287 174.600 -0.030 0.000 1.037 182 S CA 1.419 59.556 58.200 -0.106 0.000 1.024 182 S CB -0.284 62.898 63.200 -0.030 0.000 0.861 182 S HN 0.601 nan 8.310 nan 0.000 0.456 183 A N 0.461 123.123 122.820 -0.263 0.000 1.861 183 A HA 0.094 4.414 4.320 0.000 0.000 0.212 183 A C 2.279 179.705 177.584 -0.264 0.000 1.199 183 A CA 1.105 52.982 52.037 -0.266 0.000 0.613 183 A CB -0.570 18.120 19.000 -0.516 0.000 0.846 183 A HN 0.345 nan 8.150 nan 0.000 0.446 184 V N -0.314 119.370 119.914 -0.384 0.000 2.649 184 V HA -0.057 4.063 4.120 0.000 0.000 0.248 184 V C 2.368 178.316 176.094 -0.243 0.000 1.054 184 V CA 2.138 64.234 62.300 -0.340 0.000 1.073 184 V CB -0.270 31.289 31.823 -0.440 0.000 0.699 184 V HN 0.646 nan 8.190 nan 0.000 0.463 185 K N -0.607 119.623 120.400 -0.282 0.000 2.262 185 K HA 0.056 4.376 4.320 0.000 0.000 0.200 185 K C 1.897 178.390 176.600 -0.177 0.000 1.058 185 K CA 0.684 56.820 56.287 -0.252 0.000 0.974 185 K CB 0.564 32.789 32.500 -0.459 0.000 0.910 185 K HN 0.221 nan 8.250 nan 0.000 0.484 186 V N 1.000 120.819 119.914 -0.158 0.000 2.341 186 V HA -0.005 4.115 4.120 0.000 0.000 0.240 186 V C 2.289 178.374 176.094 -0.015 0.000 1.035 186 V CA 1.798 64.051 62.300 -0.078 0.000 1.033 186 V CB -0.154 31.633 31.823 -0.060 0.000 0.678 186 V HN 0.408 nan 8.190 nan 0.000 0.464 187 A N -1.149 121.685 122.820 0.023 0.000 1.968 187 A HA -0.101 4.219 4.320 0.000 0.000 0.217 187 A C 1.241 178.794 177.584 -0.051 0.000 1.169 187 A CA 1.060 53.123 52.037 0.043 0.000 0.638 187 A CB -0.362 18.682 19.000 0.074 0.000 0.812 187 A HN 0.590 nan 8.150 nan 0.000 0.446 188 K N -0.839 119.476 120.400 -0.142 0.000 3.372 188 K HA -0.107 4.213 4.320 0.000 0.000 0.272 188 K C -0.475 175.897 176.600 -0.380 0.000 1.037 188 K CA 0.290 56.475 56.287 -0.169 0.000 0.777 188 K CB -2.077 30.396 32.500 -0.045 0.000 1.347 188 K HN 0.261 nan 8.250 nan 0.000 0.460 189 V N 1.450 120.992 119.914 -0.619 0.000 2.720 189 V HA -0.068 4.052 4.120 0.000 0.000 0.307 189 V C 1.329 177.171 176.094 -0.419 0.000 1.071 189 V CA 1.010 62.721 62.300 -0.982 0.000 1.199 189 V CB 0.833 32.306 31.823 -0.582 0.000 0.900 189 V HN 0.539 nan 8.190 nan 0.000 0.494 190 T N 2.705 117.144 114.554 -0.193 0.000 2.945 190 T HA 0.431 4.781 4.350 0.000 0.000 0.286 190 T C -0.324 174.405 174.700 0.048 0.000 1.025 190 T CA -0.797 61.323 62.100 0.033 0.000 1.039 190 T CB 1.329 70.302 68.868 0.175 0.000 1.068 190 T HN 0.632 nan 8.240 nan 0.000 0.497 191 Q N 0.121 119.941 119.800 0.032 0.000 2.300 191 Q HA 0.375 4.716 4.340 0.000 0.000 0.280 191 Q C 1.364 177.394 176.000 0.049 0.000 1.033 191 Q CA 1.297 57.119 55.803 0.031 0.000 0.903 191 Q CB 0.023 28.773 28.738 0.021 0.000 1.195 191 Q HN 1.260 nan 8.270 nan 0.000 0.386 192 G N 2.209 111.039 108.800 0.050 0.000 2.176 192 G HA2 -0.306 3.654 3.960 0.000 0.000 0.253 192 G HA3 -0.306 3.654 3.960 0.000 0.000 0.253 192 G C 0.155 175.102 174.900 0.078 0.000 0.979 192 G CA 0.328 45.459 45.100 0.052 0.000 0.641 192 G HN 0.794 nan 8.290 nan 0.000 0.530 193 S N -0.475 115.300 115.700 0.126 0.000 2.624 193 S HA 0.656 5.126 4.470 0.000 0.000 0.263 193 S C 0.133 174.833 174.600 0.167 0.000 1.287 193 S CA 0.574 58.888 58.200 0.190 0.000 0.990 193 S CB 1.679 65.124 63.200 0.407 0.000 0.950 193 S HN 0.577 nan 8.310 nan 0.000 0.561 194 T N 1.104 115.764 114.554 0.176 0.000 2.771 194 T HA 0.537 4.888 4.350 0.000 0.000 0.281 194 T C -0.499 174.325 174.700 0.206 0.000 0.982 194 T CA -0.454 61.731 62.100 0.142 0.000 0.978 194 T CB 0.141 69.060 68.868 0.085 0.000 0.930 194 T HN 0.756 nan 8.240 nan 0.000 0.447 195 C N 2.698 122.119 119.300 0.200 0.000 2.529 195 C HA 0.947 5.407 4.460 0.000 0.000 0.329 195 C C 0.401 175.507 174.990 0.193 0.000 1.194 195 C CA -0.810 58.373 59.018 0.275 0.000 1.779 195 C CB 0.860 28.796 27.740 0.326 0.000 2.322 195 C HN 1.004 nan 8.230 nan 0.000 0.500 196 A N 1.669 124.633 122.820 0.240 0.000 2.343 196 A HA 0.776 5.096 4.320 0.000 0.000 0.308 196 A C -1.170 176.597 177.584 0.306 0.000 1.092 196 A CA -0.280 51.849 52.037 0.153 0.000 0.751 196 A CB 0.887 19.950 19.000 0.105 0.000 1.203 196 A HN 0.724 nan 8.150 nan 0.000 0.452 197 V N 2.921 122.929 119.914 0.157 0.000 2.350 197 V HA 0.380 4.500 4.120 0.000 0.000 0.285 197 V C -1.158 175.010 176.094 0.124 0.000 1.014 197 V CA -0.240 62.201 62.300 0.236 0.000 0.831 197 V CB 0.703 32.587 31.823 0.101 0.000 1.000 197 V HN 0.715 nan 8.190 nan 0.000 0.433 198 F N 3.106 123.150 119.950 0.156 0.000 2.404 198 F HA 0.709 5.236 4.527 0.000 0.000 0.358 198 F C 0.932 176.807 175.800 0.126 0.000 1.120 198 F CA -0.000 58.077 58.000 0.128 0.000 1.144 198 F CB 1.432 40.504 39.000 0.119 0.000 1.133 198 F HN 0.742 nan 8.300 nan 0.000 0.495 199 G N 4.304 113.246 108.800 0.236 0.000 3.448 199 G HA2 -0.099 3.862 3.960 0.000 0.000 0.685 199 G HA3 -0.099 3.862 3.960 0.000 0.000 0.685 199 G C -0.847 174.139 174.900 0.143 0.000 1.151 199 G CA -1.103 44.110 45.100 0.188 0.000 1.023 199 G HN 0.673 nan 8.290 nan 0.000 0.499 200 L N 2.643 123.946 121.223 0.134 0.000 3.108 200 L HA 0.472 4.812 4.340 0.000 0.000 0.251 200 L C 1.554 178.482 176.870 0.097 0.000 1.315 200 L CA 0.037 54.948 54.840 0.119 0.000 1.048 200 L CB 0.231 42.385 42.059 0.159 0.000 1.432 200 L HN 0.715 nan 8.230 nan 0.000 0.543 201 G N -0.516 108.336 108.800 0.087 0.000 2.510 201 G HA2 0.346 4.306 3.960 0.000 0.000 0.280 201 G HA3 0.346 4.306 3.960 0.000 0.000 0.280 201 G C 1.047 175.989 174.900 0.071 0.000 1.386 201 G CA 0.188 45.330 45.100 0.070 0.000 1.047 201 G HN 0.254 nan 8.290 nan 0.000 0.527 202 G N -1.264 107.576 108.800 0.065 0.000 2.469 202 G HA2 -0.179 3.781 3.960 0.000 0.000 0.219 202 G HA3 -0.179 3.781 3.960 0.000 0.000 0.219 202 G C 1.622 176.571 174.900 0.081 0.000 1.150 202 G CA 1.582 46.728 45.100 0.077 0.000 0.763 202 G HN 0.431 nan 8.290 nan 0.000 0.561 203 V N 1.316 121.274 119.914 0.074 0.000 2.379 203 V HA 0.006 4.126 4.120 0.000 0.000 0.245 203 V C 3.105 179.216 176.094 0.027 0.000 1.044 203 V CA 1.806 64.141 62.300 0.058 0.000 1.036 203 V CB -0.997 30.874 31.823 0.079 0.000 0.664 203 V HN 0.432 nan 8.190 nan 0.000 0.453 204 G N -0.104 108.724 108.800 0.047 0.000 2.408 204 G HA2 -0.165 3.795 3.960 0.000 0.000 0.217 204 G HA3 -0.165 3.795 3.960 0.000 0.000 0.217 204 G C 1.587 176.494 174.900 0.010 0.000 1.150 204 G CA 0.698 45.818 45.100 0.033 0.000 0.776 204 G HN 0.464 nan 8.290 nan 0.000 0.542 205 L N 0.863 122.113 121.223 0.044 0.000 2.093 205 L HA -0.046 4.294 4.340 0.000 0.000 0.208 205 L C 3.104 180.003 176.870 0.049 0.000 1.085 205 L CA 1.068 55.942 54.840 0.056 0.000 0.755 205 L CB -0.244 41.866 42.059 0.085 0.000 0.904 205 L HN 0.158 nan 8.230 nan 0.000 0.435 206 S N -0.598 115.125 115.700 0.038 0.000 2.402 206 S HA -0.115 4.355 4.470 0.000 0.000 0.229 206 S C 2.054 176.587 174.600 -0.112 0.000 1.021 206 S CA 0.891 59.092 58.200 0.001 0.000 0.974 206 S CB -0.169 62.983 63.200 -0.080 0.000 0.800 206 S HN 0.152 nan 8.310 nan 0.000 0.484 207 V N 2.360 122.168 119.914 -0.178 0.000 2.343 207 V HA -0.174 3.946 4.120 0.000 0.000 0.247 207 V C 2.088 177.990 176.094 -0.320 0.000 1.051 207 V CA 1.515 63.594 62.300 -0.368 0.000 1.036 207 V CB -0.679 30.855 31.823 -0.482 0.000 0.654 207 V HN 0.461 nan 8.190 nan 0.000 0.451 208 I N -0.725 119.747 120.570 -0.163 0.000 2.208 208 I HA -0.343 3.827 4.170 0.000 0.000 0.245 208 I C 2.544 178.636 176.117 -0.040 0.000 1.097 208 I CA 1.921 63.168 61.300 -0.088 0.000 1.363 208 I CB -0.345 37.644 38.000 -0.019 0.000 1.051 208 I HN 0.286 nan 8.210 nan 0.000 0.413 209 M N 0.231 119.852 119.600 0.035 0.000 2.108 209 M HA -0.174 4.306 4.480 0.000 0.000 0.261 209 M C 2.338 178.699 176.300 0.101 0.000 1.066 209 M CA 2.192 57.586 55.300 0.157 0.000 1.107 209 M CB -0.860 31.942 32.600 0.337 0.000 1.356 209 M HN 0.389 nan 8.290 nan 0.000 0.406 210 G N -0.854 107.867 108.800 -0.131 0.000 2.403 210 G HA2 -0.162 3.798 3.960 0.000 0.000 0.216 210 G HA3 -0.162 3.798 3.960 0.000 0.000 0.216 210 G C 1.480 176.166 174.900 -0.357 0.000 1.154 210 G CA 0.789 45.545 45.100 -0.574 0.000 0.784 210 G HN 0.469 nan 8.290 nan 0.000 0.538 211 C N 0.181 119.323 119.300 -0.264 0.000 2.429 211 C HA 0.047 4.507 4.460 0.000 0.000 0.277 211 C C 2.719 177.656 174.990 -0.088 0.000 1.262 211 C CA 1.206 60.121 59.018 -0.172 0.000 1.733 211 C CB -0.579 27.092 27.740 -0.115 0.000 2.010 211 C HN 0.579 nan 8.230 nan 0.000 0.483 212 K N 1.311 121.685 120.400 -0.045 0.000 2.097 212 K HA -0.091 4.230 4.320 0.000 0.000 0.205 212 K C 2.062 178.673 176.600 0.018 0.000 1.050 212 K CA 1.524 57.814 56.287 0.006 0.000 0.938 212 K CB -0.287 32.236 32.500 0.039 0.000 0.718 212 K HN 0.386 nan 8.250 nan 0.000 0.442 213 A N 0.746 123.580 122.820 0.024 0.000 2.015 213 A HA -0.014 4.306 4.320 0.000 0.000 0.219 213 A C 2.144 179.724 177.584 -0.006 0.000 1.163 213 A CA 1.577 53.648 52.037 0.057 0.000 0.646 213 A CB -0.536 18.551 19.000 0.145 0.000 0.806 213 A HN 0.461 nan 8.150 nan 0.000 0.448 214 A N -1.924 120.851 122.820 -0.076 0.000 2.238 214 A HA 0.418 4.738 4.320 0.000 0.000 0.208 214 A C 1.701 179.259 177.584 -0.043 0.000 1.177 214 A CA 1.177 53.162 52.037 -0.087 0.000 0.804 214 A CB -0.752 18.148 19.000 -0.166 0.000 0.823 214 A HN 1.836 nan 8.150 nan 0.000 0.482 215 G N -1.836 106.953 108.800 -0.017 0.000 2.131 215 G HA2 0.132 4.092 3.960 0.000 0.000 0.223 215 G HA3 0.132 4.092 3.960 0.000 0.000 0.223 215 G C 0.437 175.346 174.900 0.014 0.000 0.990 215 G CA 0.178 45.281 45.100 0.005 0.000 0.671 215 G HN 1.580 nan 8.290 nan 0.000 0.521 216 A N -0.142 122.684 122.820 0.009 0.000 2.555 216 A HA 0.670 4.990 4.320 0.000 0.000 0.233 216 A C 1.692 179.302 177.584 0.042 0.000 1.060 216 A CA 1.224 53.285 52.037 0.041 0.000 0.759 216 A CB 0.376 19.406 19.000 0.049 0.000 0.995 216 A HN 1.827 nan 8.150 nan 0.000 0.506 217 A N 2.717 125.570 122.820 0.054 0.000 1.984 217 A HA 0.226 4.546 4.320 0.000 0.000 0.214 217 A C 1.190 178.797 177.584 0.038 0.000 1.173 217 A CA 0.767 52.828 52.037 0.041 0.000 0.673 217 A CB 0.096 19.120 19.000 0.040 0.000 0.830 217 A HN 0.781 nan 8.150 nan 0.000 0.453 218 R N -1.113 119.416 120.500 0.048 0.000 2.628 218 R HA 0.706 5.046 4.340 0.000 0.000 0.288 218 R C -1.759 174.570 176.300 0.048 0.000 0.980 218 R CA -0.317 55.805 56.100 0.037 0.000 0.891 218 R CB 1.938 32.257 30.300 0.031 0.000 1.188 218 R HN 0.215 nan 8.270 nan 0.000 0.450 219 I N 4.433 125.020 120.570 0.027 0.000 2.517 219 I HA 0.326 4.496 4.170 0.000 0.000 0.280 219 I C -0.668 175.444 176.117 -0.007 0.000 1.061 219 I CA -0.363 60.954 61.300 0.029 0.000 1.091 219 I CB 1.669 39.680 38.000 0.019 0.000 1.205 219 I HN 0.430 nan 8.210 nan 0.000 0.459 220 I N 5.373 125.935 120.570 -0.014 0.000 2.297 220 I HA 0.384 4.554 4.170 0.000 0.000 0.291 220 I C 0.945 176.992 176.117 -0.115 0.000 1.033 220 I CA -0.286 60.967 61.300 -0.079 0.000 1.253 220 I CB 1.201 39.147 38.000 -0.089 0.000 1.396 220 I HN 0.574 nan 8.210 nan 0.000 0.476 221 G N 5.662 114.372 108.800 -0.151 0.000 2.395 221 G HA2 0.539 4.499 3.960 0.000 0.000 0.283 221 G HA3 0.539 4.499 3.960 0.000 0.000 0.283 221 G C -0.636 174.134 174.900 -0.216 0.000 1.178 221 G CA -0.251 44.765 45.100 -0.141 0.000 0.837 221 G HN 0.370 nan 8.290 nan 0.000 0.518 222 V N 2.849 122.656 119.914 -0.179 0.000 2.483 222 V HA 0.547 4.667 4.120 0.000 0.000 0.297 222 V C -0.941 175.191 176.094 0.063 0.000 1.027 222 V CA -0.717 61.467 62.300 -0.193 0.000 0.855 222 V CB 1.755 33.186 31.823 -0.653 0.000 0.995 222 V HN 0.805 nan 8.190 nan 0.000 0.424 223 D N 2.665 123.221 120.400 0.260 0.000 2.803 223 D HA 0.349 4.989 4.640 0.000 0.000 0.218 223 D C 0.490 176.927 176.300 0.228 0.000 1.245 223 D CA -0.479 53.682 54.000 0.268 0.000 0.821 223 D CB 2.459 43.438 40.800 0.299 0.000 1.626 223 D HN 0.497 nan 8.370 nan 0.000 0.487 224 I N 0.243 120.893 120.570 0.134 0.000 3.428 224 I HA 0.214 4.384 4.170 0.000 0.000 0.286 224 I C 0.458 176.567 176.117 -0.013 0.000 1.287 224 I CA 0.087 61.438 61.300 0.084 0.000 1.396 224 I CB -0.125 37.924 38.000 0.082 0.000 1.062 224 I HN 0.095 nan 8.210 nan 0.000 0.471 225 N N 2.601 121.257 118.700 -0.072 0.000 2.609 225 N HA 0.134 4.874 4.740 0.000 0.000 0.234 225 N C 1.138 176.375 175.510 -0.456 0.000 1.001 225 N CA -0.444 52.503 53.050 -0.171 0.000 0.926 225 N CB 0.741 39.172 38.487 -0.094 0.000 1.130 225 N HN 0.301 nan 8.380 nan 0.000 0.510 226 K N 2.196 122.233 120.400 -0.605 0.000 2.362 226 K HA -0.089 4.231 4.320 0.000 0.000 0.200 226 K C 0.135 176.284 176.600 -0.751 0.000 1.046 226 K CA 0.953 56.531 56.287 -1.183 0.000 0.952 226 K CB 0.243 32.376 32.500 -0.611 0.000 0.753 226 K HN 0.393 nan 8.250 nan 0.000 0.466 227 D N 1.598 121.782 120.400 -0.361 0.000 2.309 227 D HA -0.096 4.544 4.640 0.000 0.000 0.212 227 D C 1.265 177.495 176.300 -0.116 0.000 0.968 227 D CA 0.831 54.727 54.000 -0.173 0.000 0.882 227 D CB 0.107 40.849 40.800 -0.097 0.000 0.918 227 D HN 0.239 nan 8.370 nan 0.000 0.503 228 K N 0.085 120.387 120.400 -0.163 0.000 2.432 228 K HA -0.003 4.317 4.320 0.000 0.000 0.196 228 K C 1.635 178.340 176.600 0.175 0.000 1.038 228 K CA 0.096 56.386 56.287 0.006 0.000 0.986 228 K CB -0.173 32.350 32.500 0.039 0.000 0.782 228 K HN 0.187 nan 8.250 nan 0.000 0.485 229 F N 1.389 121.354 119.950 0.025 0.000 2.186 229 F HA -0.036 4.491 4.527 0.000 0.000 0.299 229 F C 2.454 178.267 175.800 0.022 0.000 1.090 229 F CA 0.321 58.333 58.000 0.021 0.000 1.307 229 F CB -1.330 37.681 39.000 0.019 0.000 1.019 229 F HN -0.020 nan 8.300 nan 0.000 0.489 230 A N 0.005 122.949 122.820 0.205 0.000 1.877 230 A HA -0.233 4.087 4.320 0.000 0.000 0.216 230 A C 2.240 179.884 177.584 0.100 0.000 1.186 230 A CA 2.021 54.133 52.037 0.125 0.000 0.620 230 A CB -0.643 18.406 19.000 0.083 0.000 0.822 230 A HN 0.218 nan 8.150 nan 0.000 0.443 231 K N 0.263 120.721 120.400 0.096 0.000 2.097 231 K HA 0.085 4.405 4.320 0.000 0.000 0.205 231 K C 1.934 178.587 176.600 0.088 0.000 1.050 231 K CA 1.531 57.867 56.287 0.081 0.000 0.938 231 K CB -0.594 31.950 32.500 0.074 0.000 0.718 231 K HN 0.306 nan 8.250 nan 0.000 0.442 232 A N 1.030 123.915 122.820 0.109 0.000 1.908 232 A HA -0.195 4.125 4.320 0.000 0.000 0.218 232 A C 1.983 179.603 177.584 0.060 0.000 1.181 232 A CA 1.902 53.993 52.037 0.091 0.000 0.627 232 A CB -0.461 18.607 19.000 0.114 0.000 0.818 232 A HN 0.371 nan 8.150 nan 0.000 0.445 233 K N -0.743 119.693 120.400 0.060 0.000 2.057 233 K HA -0.171 4.149 4.320 0.000 0.000 0.207 233 K C 2.125 178.751 176.600 0.044 0.000 1.049 233 K CA 1.433 57.743 56.287 0.038 0.000 0.931 233 K CB -0.172 32.351 32.500 0.038 0.000 0.714 233 K HN 0.677 nan 8.250 nan 0.000 0.440 234 E N 0.831 121.064 120.200 0.054 0.000 2.130 234 E HA -0.180 4.170 4.350 0.000 0.000 0.196 234 E C 1.546 178.180 176.600 0.057 0.000 0.998 234 E CA 1.571 58.002 56.400 0.052 0.000 0.806 234 E CB 0.161 29.894 29.700 0.054 0.000 0.738 234 E HN 0.230 nan 8.360 nan 0.000 0.459 235 V N -3.756 116.197 119.914 0.065 0.000 3.633 235 V HA 0.449 4.569 4.120 0.000 0.000 0.283 235 V C 0.995 177.129 176.094 0.067 0.000 1.305 235 V CA 0.626 62.973 62.300 0.078 0.000 1.153 235 V CB 0.402 32.282 31.823 0.096 0.000 0.950 235 V HN 0.323 nan 8.190 nan 0.000 0.432 236 G N -0.642 108.187 108.800 0.049 0.000 2.613 236 G HA2 0.098 4.059 3.960 0.000 0.000 0.199 236 G HA3 0.098 4.059 3.960 0.000 0.000 0.199 236 G C 0.402 175.314 174.900 0.020 0.000 0.991 236 G CA -0.041 45.081 45.100 0.037 0.000 0.756 236 G HN 1.359 nan 8.290 nan 0.000 0.515 237 A N 1.151 123.980 122.820 0.013 0.000 2.488 237 A HA 0.575 4.895 4.320 0.000 0.000 0.249 237 A C 1.626 179.201 177.584 -0.015 0.000 1.083 237 A CA 1.556 53.588 52.037 -0.009 0.000 0.768 237 A CB 0.289 19.272 19.000 -0.028 0.000 1.017 237 A HN 1.226 nan 8.150 nan 0.000 0.496 238 T N 0.075 114.617 114.554 -0.020 0.000 3.035 238 T HA 0.220 4.570 4.350 0.000 0.000 0.259 238 T C 0.426 175.102 174.700 -0.039 0.000 1.078 238 T CA 0.987 63.077 62.100 -0.017 0.000 1.132 238 T CB -0.078 68.786 68.868 -0.006 0.000 0.900 238 T HN 0.727 nan 8.240 nan 0.000 0.480 239 E N -0.977 119.181 120.200 -0.072 0.000 2.390 239 E HA 0.608 4.958 4.350 0.000 0.000 0.277 239 E C -1.730 174.744 176.600 -0.211 0.000 0.939 239 E CA -0.993 55.339 56.400 -0.113 0.000 0.769 239 E CB 2.366 32.012 29.700 -0.090 0.000 1.251 239 E HN 0.150 nan 8.360 nan 0.000 0.450 240 C N 1.450 120.540 119.300 -0.351 0.000 2.626 240 C HA 0.767 5.227 4.460 0.000 0.000 0.310 240 C C -0.741 173.852 174.990 -0.661 0.000 1.191 240 C CA -0.670 57.936 59.018 -0.688 0.000 1.517 240 C CB 1.107 27.972 27.740 -1.458 0.000 2.102 240 C HN 0.547 nan 8.230 nan 0.000 0.479 241 V N 1.058 120.666 119.914 -0.510 0.000 2.789 241 V HA 0.718 4.838 4.120 0.000 0.000 0.311 241 V C -0.982 175.208 176.094 0.159 0.000 1.073 241 V CA -0.437 61.799 62.300 -0.106 0.000 0.921 241 V CB 1.975 33.787 31.823 -0.018 0.000 1.009 241 V HN 0.819 nan 8.190 nan 0.000 0.426 242 N N 3.957 122.888 118.700 0.385 0.000 2.446 242 N HA 0.563 5.304 4.740 0.000 0.000 0.265 242 N C -2.040 173.679 175.510 0.348 0.000 0.975 242 N CA -2.350 50.932 53.050 0.386 0.000 0.928 242 N CB 2.356 41.051 38.487 0.348 0.000 1.160 242 N HN 0.376 nan 8.380 nan 0.000 0.495 243 P HA -0.125 nan 4.420 nan 0.000 0.218 243 P C 0.597 178.050 177.300 0.255 0.000 1.146 243 P CA 1.373 64.630 63.100 0.261 0.000 0.813 243 P CB 0.373 32.180 31.700 0.178 0.000 0.778 244 Q N -1.112 118.796 119.800 0.181 0.000 2.435 244 Q HA -0.092 4.248 4.340 0.000 0.000 0.207 244 Q C 1.053 177.093 176.000 0.066 0.000 0.956 244 Q CA 0.707 56.577 55.803 0.112 0.000 0.917 244 Q CB -0.317 28.465 28.738 0.074 0.000 0.997 244 Q HN 0.300 nan 8.270 nan 0.000 0.497 245 D N -0.630 119.792 120.400 0.037 0.000 2.317 245 D HA -0.035 4.605 4.640 0.000 0.000 0.211 245 D C -0.346 175.777 176.300 -0.294 0.000 0.966 245 D CA 0.787 54.680 54.000 -0.179 0.000 0.876 245 D CB 0.207 40.796 40.800 -0.352 0.000 0.927 245 D HN 0.166 nan 8.370 nan 0.000 0.519 246 Y N -0.020 120.302 120.300 0.037 0.000 2.457 246 Y HA 0.324 4.874 4.550 0.000 0.000 0.333 246 Y C 1.514 177.430 175.900 0.026 0.000 1.119 246 Y CA -0.704 57.413 58.100 0.029 0.000 1.143 246 Y CB 1.516 39.993 38.460 0.028 0.000 1.230 246 Y HN -0.427 nan 8.280 nan 0.000 0.469 247 K N 1.015 121.522 120.400 0.179 0.000 2.404 247 K HA 0.073 4.393 4.320 0.000 0.000 0.194 247 K C -0.226 176.433 176.600 0.099 0.000 1.023 247 K CA 0.226 56.577 56.287 0.106 0.000 1.094 247 K CB 0.324 32.866 32.500 0.070 0.000 0.841 247 K HN 0.597 nan 8.250 nan 0.000 0.523 248 K N 0.563 121.037 120.400 0.123 0.000 2.400 248 K HA 0.443 4.763 4.320 0.000 0.000 0.246 248 K C -2.995 173.633 176.600 0.047 0.000 0.995 248 K CA -2.221 54.106 56.287 0.066 0.000 0.840 248 K CB 1.076 33.602 32.500 0.044 0.000 1.293 248 K HN -0.336 nan 8.250 nan 0.000 0.445 249 P HA -0.009 nan 4.420 nan 0.000 0.266 249 P C 0.471 177.756 177.300 -0.026 0.000 1.195 249 P CA -0.342 62.765 63.100 0.012 0.000 0.768 249 P CB 0.354 32.057 31.700 0.005 0.000 0.838 250 I N 2.320 122.888 120.570 -0.003 0.000 2.361 250 I HA -0.251 3.919 4.170 0.000 0.000 0.251 250 I C 2.234 178.336 176.117 -0.026 0.000 1.133 250 I CA 1.462 62.733 61.300 -0.049 0.000 1.413 250 I CB -0.725 37.303 38.000 0.047 0.000 1.073 250 I HN 0.405 nan 8.210 nan 0.000 0.424 251 Q N -0.034 119.780 119.800 0.024 0.000 2.124 251 Q HA -0.252 4.088 4.340 0.000 0.000 0.202 251 Q C 1.825 177.802 176.000 -0.039 0.000 0.977 251 Q CA 1.794 57.605 55.803 0.013 0.000 0.850 251 Q CB -0.793 27.938 28.738 -0.012 0.000 0.901 251 Q HN 0.598 nan 8.270 nan 0.000 0.429 252 E N 0.755 120.922 120.200 -0.054 0.000 2.031 252 E HA -0.136 4.214 4.350 0.000 0.000 0.193 252 E C 2.296 178.841 176.600 -0.092 0.000 0.994 252 E CA 1.541 57.902 56.400 -0.064 0.000 0.800 252 E CB -0.013 29.655 29.700 -0.052 0.000 0.752 252 E HN 0.194 nan 8.360 nan 0.000 0.447 253 V N 1.653 121.475 119.914 -0.153 0.000 2.282 253 V HA -0.300 3.821 4.120 0.000 0.000 0.249 253 V C 2.394 178.383 176.094 -0.175 0.000 1.057 253 V CA 1.723 63.879 62.300 -0.240 0.000 1.032 253 V CB -0.541 30.947 31.823 -0.559 0.000 0.645 253 V HN 0.266 nan 8.190 nan 0.000 0.447 254 L N -0.619 120.519 121.223 -0.142 0.000 2.093 254 L HA -0.147 4.193 4.340 0.000 0.000 0.208 254 L C 2.634 179.467 176.870 -0.063 0.000 1.085 254 L CA 1.848 56.633 54.840 -0.092 0.000 0.755 254 L CB -0.974 41.056 42.059 -0.050 0.000 0.904 254 L HN 0.336 nan 8.230 nan 0.000 0.435 255 T N -0.704 113.814 114.554 -0.060 0.000 2.746 255 T HA -0.197 4.153 4.350 0.000 0.000 0.267 255 T C 1.756 176.425 174.700 -0.052 0.000 1.039 255 T CA 1.388 63.453 62.100 -0.059 0.000 1.142 255 T CB -0.133 68.696 68.868 -0.065 0.000 0.866 255 T HN 0.378 nan 8.240 nan 0.000 0.444 256 E N 1.157 121.325 120.200 -0.053 0.000 2.051 256 E HA -0.140 4.210 4.350 0.000 0.000 0.192 256 E C 2.351 178.931 176.600 -0.034 0.000 0.991 256 E CA 1.427 57.803 56.400 -0.040 0.000 0.799 256 E CB -0.268 29.409 29.700 -0.039 0.000 0.748 256 E HN 0.642 nan 8.360 nan 0.000 0.449 257 M N 0.074 119.649 119.600 -0.042 0.000 2.296 257 M HA -0.027 4.453 4.480 0.000 0.000 0.265 257 M C 1.835 178.122 176.300 -0.022 0.000 1.064 257 M CA 1.629 56.910 55.300 -0.031 0.000 1.109 257 M CB -0.209 32.367 32.600 -0.041 0.000 1.396 257 M HN -0.088 nan 8.290 nan 0.000 0.430 258 S N -0.416 115.269 115.700 -0.025 0.000 2.597 258 S HA 0.239 4.709 4.470 0.000 0.000 0.224 258 S C -0.078 174.516 174.600 -0.010 0.000 0.955 258 S CA -0.275 57.918 58.200 -0.012 0.000 0.933 258 S CB -0.882 62.310 63.200 -0.013 0.000 0.788 258 S HN 0.734 nan 8.310 nan 0.000 0.488 259 N N 1.146 119.836 118.700 -0.015 0.000 2.746 259 N HA -0.119 4.621 4.740 0.000 0.000 0.250 259 N C 0.580 176.078 175.510 -0.020 0.000 1.055 259 N CA 0.371 53.414 53.050 -0.012 0.000 0.699 259 N CB -1.491 36.996 38.487 0.000 0.000 0.919 259 N HN 0.865 nan 8.380 nan 0.000 0.548 260 G N -1.859 106.918 108.800 -0.038 0.000 2.168 260 G HA2 0.345 4.305 3.960 0.000 0.000 0.197 260 G HA3 0.345 4.305 3.960 0.000 0.000 0.197 260 G C 0.380 175.222 174.900 -0.097 0.000 0.997 260 G CA 0.046 45.109 45.100 -0.062 0.000 0.658 260 G HN 1.478 nan 8.290 nan 0.000 0.513 261 G N -1.950 106.799 108.800 -0.085 0.000 2.528 261 G HA2 0.512 4.472 3.960 0.000 0.000 0.681 261 G HA3 0.512 4.472 3.960 0.000 0.000 0.681 261 G C -0.069 174.776 174.900 -0.091 0.000 1.340 261 G CA 0.154 45.186 45.100 -0.113 0.000 0.855 261 G HN 1.898 nan 8.290 nan 0.000 0.649 262 V N -0.663 119.208 119.914 -0.072 0.000 3.036 262 V HA 0.619 4.739 4.120 0.000 0.000 0.308 262 V C 1.135 177.179 176.094 -0.083 0.000 1.070 262 V CA 0.485 62.767 62.300 -0.030 0.000 1.056 262 V CB 1.581 33.417 31.823 0.022 0.000 1.084 262 V HN 0.709 nan 8.190 nan 0.000 0.471 263 D N 0.675 121.038 120.400 -0.061 0.000 2.117 263 D HA 0.045 4.685 4.640 0.000 0.000 0.198 263 D C -0.044 175.856 176.300 -0.667 0.000 0.982 263 D CA 2.014 55.830 54.000 -0.307 0.000 0.828 263 D CB 0.070 40.711 40.800 -0.264 0.000 0.967 263 D HN 0.561 nan 8.370 nan 0.000 0.464 264 F N -0.137 119.811 119.950 -0.004 0.000 2.561 264 F HA 0.249 4.776 4.527 0.000 0.000 0.313 264 F C 0.077 175.771 175.800 -0.176 0.000 1.126 264 F CA -0.972 56.950 58.000 -0.130 0.000 0.918 264 F CB 2.132 41.094 39.000 -0.063 0.000 1.199 264 F HN -0.313 nan 8.300 nan 0.000 0.444 265 S N 1.889 117.469 115.700 -0.199 0.000 2.568 265 S HA 0.879 5.350 4.470 0.000 0.000 0.293 265 S C -1.410 172.966 174.600 -0.372 0.000 1.089 265 S CA -0.665 57.489 58.200 -0.077 0.000 0.945 265 S CB 1.720 64.962 63.200 0.069 0.000 1.077 265 S HN 0.352 nan 8.310 nan 0.000 0.485 266 F N 0.669 120.765 119.950 0.243 0.000 2.547 266 F HA 0.478 5.005 4.527 0.000 0.000 0.316 266 F C 0.142 176.069 175.800 0.211 0.000 1.121 266 F CA -0.601 57.511 58.000 0.186 0.000 0.911 266 F CB 2.023 41.108 39.000 0.143 0.000 1.179 266 F HN 0.614 nan 8.300 nan 0.000 0.443 267 E N 3.156 123.514 120.200 0.264 0.000 2.046 267 E HA 0.368 4.718 4.350 0.000 0.000 0.279 267 E C -0.840 175.884 176.600 0.207 0.000 0.989 267 E CA -0.133 56.374 56.400 0.178 0.000 0.798 267 E CB 1.480 31.210 29.700 0.051 0.000 1.086 267 E HN 0.511 nan 8.360 nan 0.000 0.399 268 V N 6.644 126.700 119.914 0.236 0.000 2.804 268 V HA 0.235 4.356 4.120 0.000 0.000 0.360 268 V C 0.846 177.043 176.094 0.172 0.000 1.282 268 V CA -0.032 62.379 62.300 0.185 0.000 1.274 268 V CB -0.520 31.401 31.823 0.163 0.000 1.415 268 V HN 0.608 nan 8.190 nan 0.000 0.610 269 I N 0.408 121.079 120.570 0.167 0.000 3.669 269 I HA 0.573 4.743 4.170 0.000 0.000 0.255 269 I C 1.579 177.792 176.117 0.161 0.000 1.144 269 I CA 0.717 62.114 61.300 0.162 0.000 1.447 269 I CB 0.586 38.685 38.000 0.166 0.000 1.622 269 I HN 0.424 nan 8.210 nan 0.000 0.435 270 G N 2.397 111.269 108.800 0.121 0.000 2.189 270 G HA2 -0.095 3.865 3.960 0.000 0.000 0.113 270 G HA3 -0.095 3.865 3.960 0.000 0.000 0.113 270 G C -0.232 174.694 174.900 0.043 0.000 1.038 270 G CA -0.696 44.454 45.100 0.084 0.000 0.704 270 G HN 0.199 nan 8.290 nan 0.000 0.490 271 R N -0.428 120.100 120.500 0.047 0.000 2.670 271 R HA 0.644 4.984 4.340 0.000 0.000 0.289 271 R C 1.424 177.736 176.300 0.020 0.000 0.965 271 R CA -0.984 55.135 56.100 0.032 0.000 0.899 271 R CB 1.474 31.803 30.300 0.048 0.000 1.173 271 R HN 0.069 nan 8.270 nan 0.000 0.456 272 L N 1.490 122.721 121.223 0.014 0.000 2.046 272 L HA -0.250 4.090 4.340 0.000 0.000 0.208 272 L C 2.052 178.938 176.870 0.026 0.000 1.077 272 L CA 1.605 56.458 54.840 0.021 0.000 0.747 272 L CB -0.459 41.608 42.059 0.015 0.000 0.896 272 L HN 0.786 nan 8.230 nan 0.000 0.432 273 D N -0.489 119.921 120.400 0.017 0.000 2.117 273 D HA -0.188 4.452 4.640 0.000 0.000 0.198 273 D C 1.880 178.166 176.300 -0.025 0.000 0.982 273 D CA 2.017 56.020 54.000 0.005 0.000 0.828 273 D CB -0.683 40.127 40.800 0.016 0.000 0.967 273 D HN 0.380 nan 8.370 nan 0.000 0.464 274 T N -1.518 113.018 114.554 -0.029 0.000 2.951 274 T HA -0.022 4.328 4.350 0.000 0.000 0.268 274 T C 2.305 176.880 174.700 -0.209 0.000 1.073 274 T CA 0.719 62.744 62.100 -0.124 0.000 1.134 274 T CB -0.412 68.434 68.868 -0.037 0.000 0.884 274 T HN 0.058 nan 8.240 nan 0.000 0.479 275 M N 0.804 120.370 119.600 -0.056 0.000 2.117 275 M HA -0.046 4.434 4.480 0.000 0.000 0.262 275 M C 2.442 178.776 176.300 0.057 0.000 1.065 275 M CA 1.335 56.666 55.300 0.051 0.000 1.114 275 M CB -0.469 32.222 32.600 0.151 0.000 1.361 275 M HN 0.151 nan 8.290 nan 0.000 0.408 276 V N -0.439 119.483 119.914 0.013 0.000 2.358 276 V HA -0.223 3.897 4.120 0.000 0.000 0.246 276 V C 2.263 178.230 176.094 -0.212 0.000 1.047 276 V CA 2.092 64.330 62.300 -0.103 0.000 1.035 276 V CB -0.984 30.809 31.823 -0.050 0.000 0.658 276 V HN 0.492 nan 8.190 nan 0.000 0.452 277 T N 0.522 114.957 114.554 -0.198 0.000 2.746 277 T HA -0.171 4.179 4.350 0.000 0.000 0.267 277 T C 2.072 176.568 174.700 -0.340 0.000 1.039 277 T CA 1.694 63.663 62.100 -0.220 0.000 1.142 277 T CB -0.408 68.359 68.868 -0.169 0.000 0.866 277 T HN 0.569 nan 8.240 nan 0.000 0.444 278 A N 1.264 123.727 122.820 -0.596 0.000 1.933 278 A HA 0.026 4.346 4.320 0.000 0.000 0.218 278 A C 2.293 179.701 177.584 -0.294 0.000 1.175 278 A CA 1.034 52.721 52.037 -0.584 0.000 0.628 278 A CB -0.823 17.804 19.000 -0.621 0.000 0.814 278 A HN 0.471 nan 8.150 nan 0.000 0.444 279 L N -0.129 120.873 121.223 -0.368 0.000 2.017 279 L HA -0.168 4.172 4.340 0.000 0.000 0.208 279 L C 2.564 179.198 176.870 -0.393 0.000 1.073 279 L CA 2.230 56.747 54.840 -0.538 0.000 0.745 279 L CB -0.513 40.920 42.059 -1.043 0.000 0.894 279 L HN 0.405 nan 8.230 nan 0.000 0.432 280 S N -0.338 115.168 115.700 -0.323 0.000 2.383 280 S HA -0.232 4.238 4.470 0.000 0.000 0.229 280 S C 1.977 176.477 174.600 -0.167 0.000 1.030 280 S CA 1.402 59.463 58.200 -0.230 0.000 1.002 280 S CB -0.806 62.290 63.200 -0.174 0.000 0.829 280 S HN 0.816 nan 8.310 nan 0.000 0.467 281 C N 2.024 121.255 119.300 -0.116 0.000 2.522 281 C HA 0.294 4.754 4.460 0.000 0.000 0.271 281 C C 1.532 176.475 174.990 -0.079 0.000 1.425 281 C CA -1.230 57.760 59.018 -0.047 0.000 1.751 281 C CB -2.447 25.347 27.740 0.090 0.000 1.775 281 C HN 0.679 nan 8.230 nan 0.000 0.557 282 C N 0.956 120.173 119.300 -0.139 0.000 2.466 282 C HA 0.421 4.881 4.460 0.000 0.000 0.379 282 C C 0.579 175.424 174.990 -0.242 0.000 1.251 282 C CA -0.635 58.277 59.018 -0.177 0.000 2.263 282 C CB 0.189 27.811 27.740 -0.197 0.000 2.511 282 C HN 0.658 nan 8.230 nan 0.000 0.573 283 Q N 2.220 121.834 119.800 -0.310 0.000 2.262 283 Q HA -0.039 4.301 4.340 0.000 0.000 0.298 283 Q C 1.518 177.245 176.000 -0.455 0.000 1.083 283 Q CA 1.086 56.619 55.803 -0.449 0.000 0.962 283 Q CB 0.617 28.895 28.738 -0.767 0.000 1.104 283 Q HN 1.050 nan 8.270 nan 0.000 0.376 284 E N 3.346 123.341 120.200 -0.341 0.000 2.219 284 E HA -0.228 4.122 4.350 0.000 0.000 0.198 284 E C 0.889 177.335 176.600 -0.255 0.000 0.998 284 E CA 1.436 57.677 56.400 -0.264 0.000 0.818 284 E CB 0.013 29.598 29.700 -0.192 0.000 0.741 284 E HN 0.585 nan 8.360 nan 0.000 0.477 285 A N 0.461 123.081 122.820 -0.332 0.000 1.956 285 A HA 0.049 4.370 4.320 0.000 0.000 0.212 285 A C 1.221 178.735 177.584 -0.118 0.000 1.188 285 A CA 0.712 52.633 52.037 -0.193 0.000 0.675 285 A CB -0.174 18.763 19.000 -0.105 0.000 0.845 285 A HN 0.546 nan 8.150 nan 0.000 0.455 286 Y N -2.751 117.483 120.300 -0.110 0.000 2.728 286 Y HA 0.543 5.094 4.550 0.000 0.000 0.256 286 Y C 0.738 176.523 175.900 -0.192 0.000 1.112 286 Y CA -1.213 56.811 58.100 -0.127 0.000 1.240 286 Y CB -0.877 37.514 38.460 -0.115 0.000 1.337 286 Y HN 0.104 nan 8.280 nan 0.000 0.559 287 G N 1.227 109.846 108.800 -0.301 0.000 2.594 287 G HA2 0.441 4.401 3.960 0.000 0.000 0.243 287 G HA3 0.441 4.401 3.960 0.000 0.000 0.243 287 G C -0.965 173.805 174.900 -0.217 0.000 1.229 287 G CA -0.120 44.810 45.100 -0.283 0.000 0.843 287 G HN 0.115 nan 8.290 nan 0.000 0.578 288 V N 0.085 119.840 119.914 -0.265 0.000 2.588 288 V HA 0.624 4.744 4.120 0.000 0.000 0.304 288 V C -0.056 175.964 176.094 -0.125 0.000 1.042 288 V CA -0.706 61.519 62.300 -0.125 0.000 0.877 288 V CB 1.914 33.738 31.823 0.002 0.000 0.996 288 V HN 0.813 nan 8.190 nan 0.000 0.425 289 S N 3.249 118.911 115.700 -0.064 0.000 2.532 289 S HA 0.795 5.265 4.470 0.000 0.000 0.299 289 S C -1.083 173.567 174.600 0.083 0.000 1.105 289 S CA -0.428 57.734 58.200 -0.062 0.000 1.018 289 S CB 1.619 64.764 63.200 -0.092 0.000 1.021 289 S HN 0.482 nan 8.310 nan 0.000 0.483 290 V N 6.171 126.044 119.914 -0.069 0.000 2.448 290 V HA 0.513 4.633 4.120 0.000 0.000 0.295 290 V C -0.250 175.907 176.094 0.106 0.000 1.025 290 V CA -0.694 61.624 62.300 0.031 0.000 0.859 290 V CB 1.547 33.390 31.823 0.033 0.000 0.988 290 V HN 0.827 nan 8.190 nan 0.000 0.431 291 I N 4.592 125.194 120.570 0.054 0.000 2.342 291 I HA 0.274 4.444 4.170 0.000 0.000 0.291 291 I C 0.646 176.791 176.117 0.047 0.000 1.010 291 I CA 0.036 61.359 61.300 0.038 0.000 1.308 291 I CB 1.586 39.534 38.000 -0.086 0.000 1.400 291 I HN 0.402 nan 8.210 nan 0.000 0.488 292 V N 4.852 124.823 119.914 0.095 0.000 3.219 292 V HA 0.169 4.289 4.120 0.000 0.000 0.240 292 V C 1.264 177.410 176.094 0.087 0.000 1.222 292 V CA 0.234 62.591 62.300 0.096 0.000 1.181 292 V CB 0.313 32.215 31.823 0.132 0.000 0.941 292 V HN 0.862 nan 8.190 nan 0.000 0.471 293 G N 0.905 109.763 108.800 0.097 0.000 2.491 293 G HA2 0.340 4.300 3.960 0.000 0.000 0.238 293 G HA3 0.340 4.300 3.960 0.000 0.000 0.238 293 G C -0.445 174.496 174.900 0.067 0.000 1.277 293 G CA 0.098 45.261 45.100 0.105 0.000 0.851 293 G HN 0.123 nan 8.290 nan 0.000 0.573 294 V N 5.414 125.385 119.914 0.096 0.000 2.383 294 V HA 0.293 4.413 4.120 0.000 0.000 0.275 294 V C -1.544 174.495 176.094 -0.091 0.000 1.036 294 V CA -1.218 61.089 62.300 0.013 0.000 0.889 294 V CB 1.376 33.234 31.823 0.058 0.000 0.985 294 V HN 0.689 nan 8.190 nan 0.000 0.459 295 P HA 0.402 nan 4.420 nan 0.000 0.282 295 P C -2.853 174.367 177.300 -0.133 0.000 1.259 295 P CA -2.434 60.608 63.100 -0.097 0.000 0.826 295 P CB 0.264 31.925 31.700 -0.065 0.000 1.064 296 P HA 0.034 nan 4.420 nan 0.000 0.264 296 P C -0.217 177.041 177.300 -0.071 0.000 1.193 296 P CA 0.391 63.431 63.100 -0.100 0.000 0.763 296 P CB -0.199 31.464 31.700 -0.062 0.000 0.810 297 D N 2.529 122.890 120.400 -0.064 0.000 2.648 297 D HA -0.058 4.582 4.640 0.000 0.000 0.229 297 D C 0.173 176.454 176.300 -0.031 0.000 1.119 297 D CA 1.242 55.218 54.000 -0.041 0.000 0.850 297 D CB -0.022 40.761 40.800 -0.029 0.000 1.169 297 D HN 0.320 nan 8.370 nan 0.000 0.489 298 S N 0.433 116.117 115.700 -0.028 0.000 3.270 298 S HA -0.276 4.194 4.470 0.000 0.000 0.293 298 S C -0.053 174.534 174.600 -0.022 0.000 1.278 298 S CA 0.762 58.949 58.200 -0.022 0.000 1.038 298 S CB -1.364 61.827 63.200 -0.015 0.000 1.218 298 S HN 0.737 nan 8.310 nan 0.000 0.659 299 Q N 0.859 120.643 119.800 -0.027 0.000 2.241 299 Q HA 0.418 4.758 4.340 0.000 0.000 0.254 299 Q C 0.051 176.037 176.000 -0.023 0.000 0.917 299 Q CA -0.289 55.502 55.803 -0.021 0.000 0.919 299 Q CB 0.832 29.558 28.738 -0.021 0.000 1.237 299 Q HN 0.417 nan 8.270 nan 0.000 0.434 300 N N 1.759 120.450 118.700 -0.015 0.000 2.487 300 N HA 0.321 5.061 4.740 0.000 0.000 0.292 300 N C -0.824 174.686 175.510 -0.000 0.000 1.108 300 N CA -0.513 52.529 53.050 -0.012 0.000 0.956 300 N CB 0.917 39.399 38.487 -0.007 0.000 1.176 300 N HN 0.288 nan 8.380 nan 0.000 0.484 301 L N -0.619 120.609 121.223 0.009 0.000 2.431 301 L HA 0.642 4.982 4.340 0.000 0.000 0.260 301 L C 0.293 177.190 176.870 0.045 0.000 1.098 301 L CA -0.422 54.439 54.840 0.036 0.000 0.800 301 L CB 0.894 42.998 42.059 0.074 0.000 1.210 301 L HN 0.235 nan 8.230 nan 0.000 0.465 302 S N 0.901 116.629 115.700 0.047 0.000 2.502 302 S HA 0.914 5.384 4.470 0.000 0.000 0.304 302 S C -0.665 173.961 174.600 0.043 0.000 1.097 302 S CA -0.619 57.604 58.200 0.038 0.000 1.045 302 S CB 0.826 64.037 63.200 0.019 0.000 1.019 302 S HN 0.770 nan 8.310 nan 0.000 0.481 303 M N 2.931 122.556 119.600 0.042 0.000 2.603 303 M HA 0.574 5.054 4.480 0.000 0.000 0.275 303 M C -1.236 175.061 176.300 -0.005 0.000 1.226 303 M CA -0.779 54.529 55.300 0.012 0.000 0.870 303 M CB 1.117 33.733 32.600 0.028 0.000 1.716 303 M HN 0.351 nan 8.290 nan 0.000 0.482 304 N N 2.360 121.035 118.700 -0.042 0.000 2.414 304 N HA 0.426 5.166 4.740 0.000 0.000 0.256 304 N C -1.983 173.497 175.510 -0.051 0.000 1.029 304 N CA -1.839 51.186 53.050 -0.042 0.000 0.948 304 N CB 1.371 39.825 38.487 -0.054 0.000 1.102 304 N HN 0.577 nan 8.380 nan 0.000 0.496 305 P HA -0.133 nan 4.420 nan 0.000 0.226 305 P C 1.323 178.599 177.300 -0.041 0.000 1.146 305 P CA 0.608 63.697 63.100 -0.020 0.000 0.773 305 P CB 0.313 32.014 31.700 0.002 0.000 0.772 306 M N -0.370 119.199 119.600 -0.051 0.000 2.279 306 M HA -0.063 4.417 4.480 0.000 0.000 0.264 306 M C 1.950 178.197 176.300 -0.087 0.000 1.062 306 M CA 1.376 56.640 55.300 -0.060 0.000 1.099 306 M CB -1.399 31.168 32.600 -0.056 0.000 1.394 306 M HN -0.160 nan 8.290 nan 0.000 0.426 307 L N -1.398 119.755 121.223 -0.118 0.000 2.127 307 L HA -0.232 4.108 4.340 0.000 0.000 0.211 307 L C 2.024 178.795 176.870 -0.166 0.000 1.089 307 L CA 1.000 55.737 54.840 -0.171 0.000 0.757 307 L CB -0.653 41.256 42.059 -0.250 0.000 0.899 307 L HN 0.330 nan 8.230 nan 0.000 0.434 308 L N -1.778 119.374 121.223 -0.118 0.000 2.221 308 L HA -0.084 4.256 4.340 0.000 0.000 0.202 308 L C 2.307 179.144 176.870 -0.055 0.000 1.074 308 L CA -0.037 54.757 54.840 -0.077 0.000 0.795 308 L CB -0.326 41.724 42.059 -0.016 0.000 0.960 308 L HN 0.140 nan 8.230 nan 0.000 0.458 309 L N 0.556 121.751 121.223 -0.046 0.000 2.129 309 L HA -0.197 4.143 4.340 0.000 0.000 0.212 309 L C 2.831 179.675 176.870 -0.043 0.000 1.087 309 L CA 2.161 56.980 54.840 -0.036 0.000 0.757 309 L CB -1.215 40.825 42.059 -0.032 0.000 0.896 309 L HN 0.402 nan 8.230 nan 0.000 0.434 310 S N -1.531 114.131 115.700 -0.063 0.000 2.447 310 S HA 0.069 4.539 4.470 0.000 0.000 0.233 310 S C 1.579 176.139 174.600 -0.066 0.000 1.006 310 S CA 0.870 59.029 58.200 -0.068 0.000 0.957 310 S CB 0.064 63.209 63.200 -0.091 0.000 0.773 310 S HN 0.526 nan 8.310 nan 0.000 0.507 311 G N 0.410 109.171 108.800 -0.066 0.000 2.613 311 G HA2 -0.093 3.867 3.960 0.000 0.000 0.199 311 G HA3 -0.093 3.867 3.960 0.000 0.000 0.199 311 G C 0.085 174.947 174.900 -0.065 0.000 0.991 311 G CA -0.656 44.414 45.100 -0.050 0.000 0.756 311 G HN 0.416 nan 8.290 nan 0.000 0.515 312 R N 0.732 121.169 120.500 -0.104 0.000 2.756 312 R HA 0.445 4.785 4.340 0.000 0.000 0.264 312 R C -0.412 175.853 176.300 -0.058 0.000 1.026 312 R CA 0.902 56.929 56.100 -0.122 0.000 1.121 312 R CB 0.279 30.465 30.300 -0.190 0.000 0.999 312 R HN 0.133 nan 8.270 nan 0.000 0.449 313 T N 1.888 116.420 114.554 -0.037 0.000 2.786 313 T HA 0.213 4.563 4.350 0.000 0.000 0.283 313 T C -1.289 173.477 174.700 0.110 0.000 0.992 313 T CA -0.506 61.617 62.100 0.037 0.000 0.954 313 T CB 0.770 69.659 68.868 0.035 0.000 0.934 313 T HN 0.381 nan 8.240 nan 0.000 0.440 314 W N 5.507 126.771 121.300 -0.060 0.000 2.587 314 W HA 0.626 5.286 4.660 0.000 0.000 0.324 314 W C -0.463 176.023 176.519 -0.056 0.000 1.040 314 W CA -1.645 55.659 57.345 -0.068 0.000 1.222 314 W CB 1.009 30.428 29.460 -0.068 0.000 1.381 314 W HN 0.696 nan 8.180 nan 0.000 0.483 315 K N 3.545 124.012 120.400 0.111 0.000 2.533 315 K HA 0.932 5.253 4.320 0.000 0.000 0.284 315 K C -0.595 175.931 176.600 -0.124 0.000 1.025 315 K CA -1.126 55.127 56.287 -0.057 0.000 0.900 315 K CB 1.721 34.216 32.500 -0.008 0.000 1.519 315 K HN 0.521 nan 8.250 nan 0.000 0.432 316 G N -0.645 108.071 108.800 -0.141 0.000 2.725 316 G HA2 0.809 4.769 3.960 0.000 0.000 0.288 316 G HA3 0.809 4.769 3.960 0.000 0.000 0.288 316 G C -1.770 173.069 174.900 -0.102 0.000 1.399 316 G CA -0.618 44.405 45.100 -0.129 0.000 0.859 316 G HN 0.796 nan 8.290 nan 0.000 0.479 317 A N -0.617 122.156 122.820 -0.079 0.000 2.608 317 A HA 0.731 5.051 4.320 0.000 0.000 0.292 317 A C -1.529 176.035 177.584 -0.035 0.000 1.066 317 A CA -0.550 51.444 52.037 -0.073 0.000 0.676 317 A CB 1.035 20.004 19.000 -0.052 0.000 1.277 317 A HN 0.744 nan 8.150 nan 0.000 0.413 318 I N 1.097 121.656 120.570 -0.019 0.000 2.377 318 I HA 0.484 4.654 4.170 0.000 0.000 0.293 318 I C 0.080 176.358 176.117 0.268 0.000 0.987 318 I CA -0.270 61.098 61.300 0.113 0.000 1.185 318 I CB 1.178 39.203 38.000 0.042 0.000 1.341 318 I HN 0.782 nan 8.210 nan 0.000 0.455 319 F N 6.383 126.444 119.950 0.185 0.000 3.080 319 F HA -0.238 4.289 4.527 0.000 0.000 0.292 319 F C 1.194 177.075 175.800 0.134 0.000 0.891 319 F CA 0.728 58.836 58.000 0.180 0.000 1.086 319 F CB -1.284 37.702 39.000 -0.024 0.000 1.095 319 F HN 0.847 nan 8.300 nan 0.000 0.633 320 G N 0.174 108.951 108.800 -0.039 0.000 2.233 320 G HA2 0.090 4.050 3.960 0.000 0.000 0.270 320 G HA3 0.090 4.050 3.960 0.000 0.000 0.270 320 G C 2.295 176.938 174.900 -0.428 0.000 1.011 320 G CA 1.254 46.204 45.100 -0.251 0.000 0.762 320 G HN 2.378 nan 8.290 nan 0.000 0.511 321 G N -2.112 106.561 108.800 -0.211 0.000 2.184 321 G HA2 -0.244 3.716 3.960 0.000 0.000 0.264 321 G HA3 -0.244 3.716 3.960 0.000 0.000 0.264 321 G C 0.398 175.201 174.900 -0.162 0.000 0.975 321 G CA 0.546 45.530 45.100 -0.192 0.000 0.642 321 G HN 1.164 nan 8.290 nan 0.000 0.536 322 F N 1.793 121.716 119.950 -0.045 0.000 2.504 322 F HA 0.384 4.911 4.527 0.000 0.000 0.369 322 F C 1.343 177.227 175.800 0.139 0.000 1.082 322 F CA -0.292 57.704 58.000 -0.007 0.000 1.216 322 F CB 0.740 39.626 39.000 -0.191 0.000 1.108 322 F HN -0.067 nan 8.300 nan 0.000 0.554 323 K N 2.788 123.379 120.400 0.317 0.000 2.382 323 K HA 0.033 4.353 4.320 0.000 0.000 0.286 323 K C 1.240 177.983 176.600 0.238 0.000 1.062 323 K CA 0.169 56.588 56.287 0.220 0.000 1.000 323 K CB 0.474 33.065 32.500 0.153 0.000 0.954 323 K HN 0.806 nan 8.250 nan 0.000 0.470 324 S N 3.547 119.374 115.700 0.213 0.000 2.351 324 S HA -0.260 4.210 4.470 0.000 0.000 0.220 324 S C 1.868 176.533 174.600 0.109 0.000 1.035 324 S CA 1.055 59.373 58.200 0.197 0.000 1.031 324 S CB -0.114 63.021 63.200 -0.109 0.000 0.928 324 S HN 0.640 nan 8.310 nan 0.000 0.433 325 K N 0.918 121.345 120.400 0.045 0.000 2.148 325 K HA -0.110 4.210 4.320 0.000 0.000 0.204 325 K C 1.486 178.112 176.600 0.043 0.000 1.050 325 K CA 1.498 57.802 56.287 0.028 0.000 0.942 325 K CB -0.226 32.278 32.500 0.007 0.000 0.724 325 K HN 0.348 nan 8.250 nan 0.000 0.446 326 D N -0.232 120.204 120.400 0.060 0.000 2.117 326 D HA -0.076 4.564 4.640 0.000 0.000 0.198 326 D C 1.783 178.116 176.300 0.055 0.000 0.982 326 D CA 1.146 55.182 54.000 0.059 0.000 0.828 326 D CB 0.020 40.864 40.800 0.073 0.000 0.967 326 D HN 0.098 nan 8.370 nan 0.000 0.464 327 S N -0.171 115.568 115.700 0.064 0.000 2.439 327 S HA -0.002 4.468 4.470 0.000 0.000 0.224 327 S C 2.305 176.863 174.600 -0.070 0.000 1.029 327 S CA -0.032 58.153 58.200 -0.026 0.000 0.946 327 S CB 0.167 63.296 63.200 -0.118 0.000 0.797 327 S HN 0.036 nan 8.310 nan 0.000 0.504 328 V N 3.226 123.152 119.914 0.021 0.000 2.287 328 V HA -0.119 4.001 4.120 0.000 0.000 0.248 328 V C -0.816 175.295 176.094 0.028 0.000 1.053 328 V CA 1.867 64.193 62.300 0.044 0.000 1.027 328 V CB -1.585 30.298 31.823 0.100 0.000 0.646 328 V HN 0.335 nan 8.190 nan 0.000 0.447 329 P HA -0.115 nan 4.420 nan 0.000 0.218 329 P C 1.501 178.819 177.300 0.030 0.000 1.149 329 P CA 1.349 64.466 63.100 0.028 0.000 0.817 329 P CB -0.042 31.672 31.700 0.024 0.000 0.785 330 K N -0.609 119.805 120.400 0.023 0.000 2.103 330 K HA -0.008 4.312 4.320 0.000 0.000 0.204 330 K C 2.081 178.715 176.600 0.057 0.000 1.052 330 K CA 0.955 57.262 56.287 0.033 0.000 0.945 330 K CB -0.642 31.875 32.500 0.029 0.000 0.722 330 K HN 0.140 nan 8.250 nan 0.000 0.443 331 L N 0.616 121.859 121.223 0.034 0.000 2.046 331 L HA -0.181 4.159 4.340 0.000 0.000 0.208 331 L C 2.297 179.303 176.870 0.227 0.000 1.077 331 L CA 0.858 55.779 54.840 0.134 0.000 0.747 331 L CB -0.388 41.667 42.059 -0.006 0.000 0.896 331 L HN -0.022 nan 8.230 nan 0.000 0.432 332 V N -0.116 119.870 119.914 0.121 0.000 2.358 332 V HA -0.270 3.850 4.120 0.000 0.000 0.246 332 V C 2.727 178.874 176.094 0.088 0.000 1.047 332 V CA 1.714 64.079 62.300 0.108 0.000 1.035 332 V CB -0.826 31.035 31.823 0.064 0.000 0.658 332 V HN 0.475 nan 8.190 nan 0.000 0.452 333 A N 0.019 122.872 122.820 0.054 0.000 1.902 333 A HA -0.263 4.057 4.320 0.000 0.000 0.217 333 A C 1.990 179.566 177.584 -0.014 0.000 1.181 333 A CA 2.084 54.131 52.037 0.017 0.000 0.623 333 A CB -0.656 18.355 19.000 0.018 0.000 0.818 333 A HN 0.535 nan 8.150 nan 0.000 0.443 334 D N -1.113 119.304 120.400 0.028 0.000 2.144 334 D HA -0.139 4.501 4.640 0.000 0.000 0.199 334 D C 1.573 177.707 176.300 -0.277 0.000 0.984 334 D CA 1.219 55.211 54.000 -0.013 0.000 0.834 334 D CB -0.459 40.459 40.800 0.198 0.000 0.955 334 D HN 0.476 nan 8.370 nan 0.000 0.465 335 F N 1.194 120.791 119.950 -0.588 0.000 2.134 335 F HA -0.180 4.347 4.527 0.000 0.000 0.299 335 F C 2.105 177.622 175.800 -0.473 0.000 1.097 335 F CA 1.126 58.567 58.000 -0.932 0.000 1.264 335 F CB -0.132 38.425 39.000 -0.739 0.000 1.001 335 F HN -0.179 nan 8.300 nan 0.000 0.479 336 M N 0.283 119.681 119.600 -0.337 0.000 2.229 336 M HA -0.033 4.447 4.480 0.000 0.000 0.264 336 M C 2.235 178.334 176.300 -0.335 0.000 1.063 336 M CA 1.427 56.526 55.300 -0.335 0.000 1.114 336 M CB -1.963 30.562 32.600 -0.126 0.000 1.387 336 M HN 0.287 nan 8.290 nan 0.000 0.420 337 A N -0.109 122.551 122.820 -0.265 0.000 2.259 337 A HA 0.027 4.347 4.320 0.000 0.000 0.208 337 A C 0.791 178.222 177.584 -0.255 0.000 1.201 337 A CA 0.141 52.053 52.037 -0.208 0.000 0.824 337 A CB -0.554 18.374 19.000 -0.121 0.000 0.838 337 A HN 0.565 nan 8.150 nan 0.000 0.485 338 K N -1.075 119.077 120.400 -0.413 0.000 3.117 338 K HA -0.168 4.152 4.320 0.000 0.000 0.269 338 K C 0.346 176.798 176.600 -0.247 0.000 1.098 338 K CA 0.839 56.890 56.287 -0.392 0.000 0.785 338 K CB -1.052 31.284 32.500 -0.272 0.000 1.242 338 K HN 0.423 nan 8.250 nan 0.000 0.491 339 K N -0.081 120.170 120.400 -0.250 0.000 2.296 339 K HA 0.012 4.332 4.320 0.000 0.000 0.200 339 K C 0.921 177.593 176.600 0.121 0.000 1.048 339 K CA 1.180 57.453 56.287 -0.024 0.000 0.966 339 K CB -0.005 32.549 32.500 0.090 0.000 0.754 339 K HN 0.419 nan 8.250 nan 0.000 0.466 340 F N -2.017 117.908 119.950 -0.041 0.000 2.685 340 F HA 0.695 5.222 4.527 0.000 0.000 0.315 340 F C -1.229 174.560 175.800 -0.019 0.000 1.126 340 F CA -1.857 56.122 58.000 -0.034 0.000 0.950 340 F CB 0.827 39.743 39.000 -0.140 0.000 1.360 340 F HN -0.229 nan 8.300 nan 0.000 0.469 341 A N 1.073 124.035 122.820 0.236 0.000 2.337 341 A HA 0.820 5.140 4.320 0.000 0.000 0.331 341 A C -0.581 177.120 177.584 0.194 0.000 1.137 341 A CA -0.742 51.402 52.037 0.178 0.000 0.807 341 A CB 1.375 20.449 19.000 0.123 0.000 1.250 341 A HN 0.983 nan 8.150 nan 0.000 0.468 342 L N -0.095 121.222 121.223 0.157 0.000 2.749 342 L HA 0.129 4.469 4.340 0.000 0.000 0.242 342 L C 0.911 177.805 176.870 0.040 0.000 1.103 342 L CA 0.054 54.896 54.840 0.003 0.000 0.906 342 L CB 0.072 41.972 42.059 -0.265 0.000 1.228 342 L HN 0.653 nan 8.230 nan 0.000 0.517 343 D N 1.299 121.745 120.400 0.077 0.000 2.149 343 D HA -0.136 4.504 4.640 0.000 0.000 0.198 343 D C -0.673 175.658 176.300 0.052 0.000 0.990 343 D CA 1.367 55.400 54.000 0.056 0.000 0.839 343 D CB -1.140 39.694 40.800 0.055 0.000 0.948 343 D HN 0.239 nan 8.370 nan 0.000 0.460 344 P HA -0.067 nan 4.420 nan 0.000 0.221 344 P C 1.520 178.862 177.300 0.071 0.000 1.145 344 P CA 0.753 63.894 63.100 0.068 0.000 0.795 344 P CB -0.060 31.692 31.700 0.087 0.000 0.775 345 L N -1.845 119.424 121.223 0.078 0.000 2.341 345 L HA 0.074 4.414 4.340 0.000 0.000 0.214 345 L C 1.125 178.031 176.870 0.059 0.000 1.115 345 L CA 0.211 55.098 54.840 0.078 0.000 0.820 345 L CB -0.399 41.718 42.059 0.096 0.000 0.944 345 L HN -0.104 nan 8.230 nan 0.000 0.452 346 I N 0.717 121.313 120.570 0.044 0.000 2.291 346 I HA 0.015 4.185 4.170 0.000 0.000 0.292 346 I C 1.279 177.411 176.117 0.025 0.000 1.064 346 I CA -0.025 61.296 61.300 0.035 0.000 1.269 346 I CB 1.269 39.281 38.000 0.019 0.000 1.418 346 I HN 0.094 nan 8.210 nan 0.000 0.485 347 T N 0.550 115.134 114.554 0.051 0.000 2.990 347 T HA 0.209 4.559 4.350 0.000 0.000 0.249 347 T C 0.383 174.968 174.700 -0.192 0.000 1.039 347 T CA 0.246 62.333 62.100 -0.022 0.000 1.036 347 T CB 0.042 68.962 68.868 0.087 0.000 0.994 347 T HN 0.494 nan 8.240 nan 0.000 0.489 348 H N -0.480 118.578 119.070 -0.019 0.000 2.930 348 H HA 0.739 5.295 4.556 0.000 0.000 0.371 348 H C -1.497 173.812 175.328 -0.032 0.000 1.169 348 H CA -0.811 55.221 56.048 -0.027 0.000 1.157 348 H CB 2.232 31.972 29.762 -0.036 0.000 1.789 348 H HN 0.038 nan 8.280 nan 0.000 0.547 349 V N 3.564 123.530 119.914 0.086 0.000 2.577 349 V HA 0.475 4.595 4.120 0.000 0.000 0.303 349 V C -0.692 175.412 176.094 0.018 0.000 1.042 349 V CA -0.572 61.747 62.300 0.032 0.000 0.872 349 V CB 1.545 33.373 31.823 0.010 0.000 0.998 349 V HN 0.486 nan 8.190 nan 0.000 0.423 350 L N 5.845 127.059 121.223 -0.015 0.000 2.393 350 L HA 0.640 4.980 4.340 0.000 0.000 0.260 350 L C -2.600 174.228 176.870 -0.070 0.000 1.002 350 L CA -1.991 52.825 54.840 -0.040 0.000 0.818 350 L CB 3.442 45.466 42.059 -0.060 0.000 1.369 350 L HN 0.392 nan 8.230 nan 0.000 0.412 351 P HA 0.009 nan 4.420 nan 0.000 0.275 351 P C 0.555 177.777 177.300 -0.129 0.000 1.228 351 P CA -0.230 62.821 63.100 -0.081 0.000 0.786 351 P CB 0.635 32.305 31.700 -0.050 0.000 0.927 352 F N 3.268 122.988 119.950 -0.383 0.000 2.147 352 F HA -0.255 4.272 4.527 0.000 0.000 0.301 352 F C 1.588 177.208 175.800 -0.301 0.000 1.084 352 F CA 2.004 59.700 58.000 -0.507 0.000 1.268 352 F CB -0.745 37.758 39.000 -0.828 0.000 1.009 352 F HN 0.283 nan 8.300 nan 0.000 0.486 353 E N 0.175 120.142 120.200 -0.387 0.000 2.265 353 E HA -0.147 4.203 4.350 0.000 0.000 0.196 353 E C 1.314 177.720 176.600 -0.325 0.000 0.996 353 E CA 1.120 57.283 56.400 -0.395 0.000 0.832 353 E CB -0.297 29.309 29.700 -0.156 0.000 0.756 353 E HN 0.389 nan 8.360 nan 0.000 0.491 354 K N 0.470 120.716 120.400 -0.256 0.000 2.684 354 K HA 0.180 4.500 4.320 0.000 0.000 0.215 354 K C 1.286 177.764 176.600 -0.203 0.000 1.073 354 K CA -0.151 56.025 56.287 -0.184 0.000 1.197 354 K CB 0.042 32.472 32.500 -0.117 0.000 0.955 354 K HN 0.172 nan 8.250 nan 0.000 0.473 355 I N 1.049 121.424 120.570 -0.326 0.000 2.151 355 I HA -0.391 3.779 4.170 0.000 0.000 0.243 355 I C 1.510 177.587 176.117 -0.066 0.000 1.080 355 I CA 1.624 62.736 61.300 -0.314 0.000 1.339 355 I CB 0.095 37.721 38.000 -0.623 0.000 1.039 355 I HN 0.320 nan 8.210 nan 0.000 0.409 356 N N 0.709 119.378 118.700 -0.051 0.000 2.149 356 N HA -0.278 4.462 4.740 0.000 0.000 0.188 356 N C 1.758 177.313 175.510 0.074 0.000 1.019 356 N CA 1.777 54.867 53.050 0.067 0.000 0.857 356 N CB -0.401 38.099 38.487 0.021 0.000 0.997 356 N HN 0.603 nan 8.380 nan 0.000 0.426 357 E N 0.529 120.727 120.200 -0.003 0.000 2.077 357 E HA -0.112 4.239 4.350 0.000 0.000 0.193 357 E C 2.004 178.582 176.600 -0.036 0.000 0.989 357 E CA 1.192 57.579 56.400 -0.021 0.000 0.800 357 E CB -0.273 29.400 29.700 -0.046 0.000 0.746 357 E HN 0.321 nan 8.360 nan 0.000 0.452 358 G N 0.093 108.860 108.800 -0.055 0.000 2.440 358 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 358 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 358 G C 1.237 176.048 174.900 -0.147 0.000 1.154 358 G CA 0.805 45.827 45.100 -0.131 0.000 0.767 358 G HN 0.265 nan 8.290 nan 0.000 0.552 359 F N 1.302 121.201 119.950 -0.086 0.000 2.259 359 F HA 0.061 4.588 4.527 0.000 0.000 0.298 359 F C 2.409 178.193 175.800 -0.026 0.000 1.088 359 F CA 1.164 59.153 58.000 -0.018 0.000 1.358 359 F CB 0.013 39.062 39.000 0.081 0.000 1.040 359 F HN 0.057 nan 8.300 nan 0.000 0.505 360 D N 0.243 120.716 120.400 0.122 0.000 2.144 360 D HA -0.142 4.498 4.640 0.000 0.000 0.199 360 D C 2.441 178.727 176.300 -0.024 0.000 0.984 360 D CA 1.098 55.124 54.000 0.044 0.000 0.834 360 D CB -0.478 40.333 40.800 0.018 0.000 0.955 360 D HN 0.251 nan 8.370 nan 0.000 0.465 361 L N 0.110 121.276 121.223 -0.095 0.000 2.083 361 L HA -0.149 4.191 4.340 0.000 0.000 0.209 361 L C 2.404 179.186 176.870 -0.146 0.000 1.083 361 L CA 0.453 55.185 54.840 -0.180 0.000 0.752 361 L CB -0.269 41.562 42.059 -0.381 0.000 0.899 361 L HN 0.066 nan 8.230 nan 0.000 0.433 362 L N -0.078 121.063 121.223 -0.137 0.000 2.005 362 L HA -0.153 4.188 4.340 0.000 0.000 0.207 362 L C 2.704 179.550 176.870 -0.039 0.000 1.072 362 L CA 1.633 56.408 54.840 -0.108 0.000 0.744 362 L CB -0.370 41.587 42.059 -0.169 0.000 0.895 362 L HN 0.048 nan 8.230 nan 0.000 0.433 363 R N -0.530 119.970 120.500 0.001 0.000 2.120 363 R HA -0.102 4.238 4.340 0.000 0.000 0.234 363 R C 2.309 178.618 176.300 0.014 0.000 1.123 363 R CA 1.356 57.474 56.100 0.030 0.000 0.975 363 R CB -0.581 29.756 30.300 0.063 0.000 0.866 363 R HN 0.645 nan 8.270 nan 0.000 0.446 364 S N -0.967 114.731 115.700 -0.003 0.000 2.489 364 S HA 0.079 4.550 4.470 0.000 0.000 0.228 364 S C 1.528 176.123 174.600 -0.008 0.000 0.995 364 S CA 0.559 58.756 58.200 -0.005 0.000 0.934 364 S CB 0.526 63.718 63.200 -0.014 0.000 0.771 364 S HN 0.507 nan 8.310 nan 0.000 0.522 365 G N 0.903 109.695 108.800 -0.012 0.000 2.175 365 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 365 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 365 G C 0.557 175.453 174.900 -0.007 0.000 0.982 365 G CA 0.351 45.446 45.100 -0.008 0.000 0.641 365 G HN 0.552 nan 8.290 nan 0.000 0.527 366 E N 0.407 120.598 120.200 -0.014 0.000 2.107 366 E HA 0.109 4.459 4.350 0.000 0.000 0.191 366 E C 1.793 178.428 176.600 0.058 0.000 0.982 366 E CA 1.021 57.431 56.400 0.017 0.000 0.809 366 E CB 0.026 29.731 29.700 0.008 0.000 0.756 366 E HN 0.708 nan 8.360 nan 0.000 0.459 367 S N -0.539 115.150 115.700 -0.018 0.000 2.722 367 S HA 0.329 4.799 4.470 0.000 0.000 0.292 367 S C 0.685 175.311 174.600 0.043 0.000 1.135 367 S CA -0.920 57.304 58.200 0.040 0.000 1.003 367 S CB 1.433 64.541 63.200 -0.154 0.000 1.067 367 S HN -0.101 nan 8.310 nan 0.000 0.546 368 I N -0.068 120.550 120.570 0.079 0.000 4.518 368 I HA 0.371 4.542 4.170 0.000 0.000 0.231 368 I C 0.659 176.793 176.117 0.029 0.000 1.003 368 I CA 0.371 61.702 61.300 0.053 0.000 1.610 368 I CB -0.707 37.334 38.000 0.068 0.000 1.481 368 I HN 0.515 nan 8.210 nan 0.000 0.462 369 R N 1.354 121.882 120.500 0.046 0.000 2.338 369 R HA 0.424 4.764 4.340 0.000 0.000 0.317 369 R C -0.934 175.385 176.300 0.031 0.000 0.968 369 R CA -0.277 55.834 56.100 0.019 0.000 0.849 369 R CB 1.186 31.503 30.300 0.030 0.000 1.128 369 R HN 0.219 nan 8.270 nan 0.000 0.448 370 T N 4.407 118.946 114.554 -0.026 0.000 2.767 370 T HA 0.386 4.736 4.350 0.000 0.000 0.288 370 T C 0.492 175.177 174.700 -0.026 0.000 0.963 370 T CA -0.413 61.676 62.100 -0.019 0.000 1.019 370 T CB 0.673 69.478 68.868 -0.105 0.000 0.923 370 T HN 0.184 nan 8.240 nan 0.000 0.468 371 I N 4.596 125.167 120.570 0.001 0.000 2.315 371 I HA 0.319 4.489 4.170 0.000 0.000 0.291 371 I C 0.140 176.245 176.117 -0.019 0.000 1.006 371 I CA -0.805 60.496 61.300 0.002 0.000 1.265 371 I CB 0.783 38.790 38.000 0.012 0.000 1.387 371 I HN 0.482 nan 8.210 nan 0.000 0.475 372 L N 6.438 127.644 121.223 -0.029 0.000 2.289 372 L HA 0.415 4.755 4.340 0.000 0.000 0.285 372 L C 0.528 177.312 176.870 -0.144 0.000 1.049 372 L CA -0.445 54.333 54.840 -0.104 0.000 0.804 372 L CB 1.387 43.366 42.059 -0.134 0.000 1.195 372 L HN 0.647 nan 8.230 nan 0.000 0.428 373 T N -0.864 113.593 114.554 -0.160 0.000 2.895 373 T HA 0.627 4.977 4.350 0.000 0.000 0.283 373 T C -0.267 174.290 174.700 -0.238 0.000 1.014 373 T CA -0.606 61.434 62.100 -0.100 0.000 1.037 373 T CB 1.376 70.240 68.868 -0.007 0.000 1.006 373 T HN 0.086 nan 8.240 nan 0.000 0.468 374 F N 0.000 119.945 119.950 -0.008 0.000 2.286 374 F HA 0.000 4.527 4.527 0.000 0.000 0.279 374 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 374 F CB 0.000 38.901 39.000 -0.166 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574