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 2d11_1_C DATA FIRST_RESID 3 DATA SEQUENCE KPINVRVTTM DAELEFAIQP NTTGKQLFDQ VVKTVGLREV WFFGLQYVDS DATA SEQUENCE KGYSTWLKLN KKVTQQDVKK ENPLQFKFRA KFFPEDVSEE LIQEITQRLF DATA SEQUENCE FLQVKEAILN DEIYCPPETA VLLASYAVQA KYGDYNKEIH KPGYLANDRL DATA SEQUENCE LPQRVLEQHK LTKEQWEERI QNWHEEHRGM LREDSMMEYL KIAQDLEMYG DATA SEQUENCE VNYFEIKNKK GTELWLGVDA LGLNIYEHDD KLTPKIGFPW SEIRNISFND DATA SEQUENCE KKFVIKPIDK KAPDFVFYAP RLRINKRILA LCMGNHELYM RRRK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.612 176.600 0.021 0.000 0.988 3 K CA 0.000 56.297 56.287 0.016 0.000 0.838 3 K CB 0.000 32.509 32.500 0.015 0.000 1.064 4 P HA 0.602 nan 4.420 nan 0.000 0.275 4 P C -0.707 176.614 177.300 0.036 0.000 1.227 4 P CA -0.395 62.723 63.100 0.031 0.000 0.781 4 P CB 0.423 32.142 31.700 0.032 0.000 0.906 5 I N 2.580 123.178 120.570 0.046 0.000 2.321 5 I HA 0.197 4.367 4.170 0.001 0.000 0.291 5 I C 0.681 176.842 176.117 0.074 0.000 0.998 5 I CA -0.622 60.711 61.300 0.054 0.000 1.227 5 I CB 0.199 38.234 38.000 0.059 0.000 1.368 5 I HN 0.168 nan 8.210 nan 0.000 0.466 6 N N 5.667 124.407 118.700 0.066 0.000 2.492 6 N HA 0.347 5.087 4.740 0.001 0.000 0.260 6 N C -0.390 175.188 175.510 0.113 0.000 1.215 6 N CA -0.131 52.965 53.050 0.077 0.000 0.923 6 N CB 1.417 39.932 38.487 0.047 0.000 1.092 6 N HN 0.477 nan 8.380 nan 0.000 0.448 7 V N -0.729 119.275 119.914 0.150 0.000 3.040 7 V HA 0.667 4.788 4.120 0.001 0.000 0.312 7 V C -0.282 175.922 176.094 0.184 0.000 1.115 7 V CA -1.157 61.282 62.300 0.231 0.000 0.998 7 V CB 2.446 34.479 31.823 0.350 0.000 1.042 7 V HN 0.670 nan 8.190 nan 0.000 0.433 8 R N 1.741 122.371 120.500 0.216 0.000 2.483 8 R HA 0.761 5.101 4.340 0.001 0.000 0.303 8 R C -2.042 174.397 176.300 0.232 0.000 0.987 8 R CA -0.435 55.746 56.100 0.135 0.000 0.881 8 R CB 2.115 32.451 30.300 0.059 0.000 1.177 8 R HN 0.774 nan 8.270 nan 0.000 0.451 9 V N 3.880 123.913 119.914 0.199 0.000 2.357 9 V HA 0.335 4.455 4.120 0.001 0.000 0.284 9 V C 0.154 176.334 176.094 0.144 0.000 1.018 9 V CA -0.693 61.756 62.300 0.249 0.000 0.841 9 V CB 1.498 33.485 31.823 0.272 0.000 0.991 9 V HN 0.873 nan 8.190 nan 0.000 0.437 10 T N 1.118 115.765 114.554 0.156 0.000 2.794 10 T HA 0.617 4.967 4.350 0.001 0.000 0.280 10 T C 0.209 174.999 174.700 0.150 0.000 0.987 10 T CA -0.262 61.900 62.100 0.104 0.000 0.993 10 T CB 1.491 70.399 68.868 0.067 0.000 0.939 10 T HN 0.787 nan 8.240 nan 0.000 0.449 11 T N 1.802 116.428 114.554 0.119 0.000 2.814 11 T HA 0.318 4.668 4.350 0.001 0.000 0.284 11 T C 1.646 176.410 174.700 0.107 0.000 0.998 11 T CA -1.040 61.162 62.100 0.170 0.000 0.935 11 T CB 0.415 69.354 68.868 0.118 0.000 1.167 11 T HN 0.405 nan 8.240 nan 0.000 0.545 12 M N 1.492 121.154 119.600 0.103 0.000 2.279 12 M HA 0.008 4.488 4.480 0.001 0.000 0.264 12 M C 0.926 177.246 176.300 0.034 0.000 1.062 12 M CA 1.477 56.809 55.300 0.053 0.000 1.099 12 M CB -1.368 31.258 32.600 0.045 0.000 1.394 12 M HN 0.906 nan 8.290 nan 0.000 0.426 13 D N -1.837 118.585 120.400 0.037 0.000 2.582 13 D HA 0.424 5.064 4.640 0.001 0.000 0.246 13 D C -0.346 175.957 176.300 0.006 0.000 1.334 13 D CA -0.099 53.913 54.000 0.020 0.000 0.805 13 D CB 0.031 40.847 40.800 0.027 0.000 1.087 13 D HN 0.072 nan 8.370 nan 0.000 0.499 14 A N 0.797 123.620 122.820 0.004 0.000 2.517 14 A HA 0.570 4.890 4.320 0.001 0.000 0.297 14 A C -1.263 176.310 177.584 -0.017 0.000 1.050 14 A CA -0.962 51.065 52.037 -0.017 0.000 0.694 14 A CB 1.243 20.223 19.000 -0.033 0.000 1.277 14 A HN 0.165 nan 8.150 nan 0.000 0.400 15 E N 2.473 122.652 120.200 -0.035 0.000 2.109 15 E HA 0.630 4.980 4.350 0.001 0.000 0.278 15 E C -1.244 175.294 176.600 -0.103 0.000 0.954 15 E CA -0.546 55.828 56.400 -0.043 0.000 0.779 15 E CB 1.218 30.897 29.700 -0.036 0.000 1.093 15 E HN 0.480 nan 8.360 nan 0.000 0.401 16 L N 2.630 123.774 121.223 -0.133 0.000 2.322 16 L HA 0.451 4.791 4.340 0.001 0.000 0.281 16 L C -0.220 176.354 176.870 -0.494 0.000 1.014 16 L CA -0.849 53.790 54.840 -0.335 0.000 0.815 16 L CB 1.559 43.448 42.059 -0.284 0.000 1.247 16 L HN 0.571 nan 8.230 nan 0.000 0.421 17 E N 2.539 122.328 120.200 -0.685 0.000 2.158 17 E HA 0.659 5.009 4.350 0.001 0.000 0.271 17 E C -1.327 174.825 176.600 -0.748 0.000 0.911 17 E CA -0.159 55.933 56.400 -0.514 0.000 0.767 17 E CB 1.558 31.105 29.700 -0.255 0.000 1.120 17 E HN 0.268 nan 8.360 nan 0.000 0.405 18 F N 0.804 120.758 119.950 0.006 0.000 2.790 18 F HA 0.822 5.349 4.527 0.001 0.000 0.337 18 F C -0.344 175.462 175.800 0.011 0.000 1.163 18 F CA -1.313 56.685 58.000 -0.004 0.000 0.997 18 F CB 1.449 40.436 39.000 -0.021 0.000 1.437 18 F HN 0.392 nan 8.300 nan 0.000 0.512 19 A N 1.326 124.291 122.820 0.242 0.000 2.374 19 A HA 0.826 5.147 4.320 0.001 0.000 0.305 19 A C -1.189 176.452 177.584 0.095 0.000 1.053 19 A CA -0.594 51.522 52.037 0.131 0.000 0.726 19 A CB 1.010 20.063 19.000 0.089 0.000 1.229 19 A HN 0.708 nan 8.150 nan 0.000 0.431 20 I N -0.788 119.829 120.570 0.078 0.000 2.530 20 I HA 0.573 4.743 4.170 0.001 0.000 0.297 20 I C -0.253 175.887 176.117 0.038 0.000 1.011 20 I CA -0.739 60.588 61.300 0.046 0.000 1.107 20 I CB 1.807 39.833 38.000 0.044 0.000 1.285 20 I HN 0.587 nan 8.210 nan 0.000 0.436 21 Q N 4.515 124.329 119.800 0.023 0.000 2.260 21 Q HA 0.304 4.645 4.340 0.001 0.000 0.242 21 Q C -1.830 174.182 176.000 0.020 0.000 0.932 21 Q CA -1.595 54.221 55.803 0.020 0.000 0.891 21 Q CB 1.459 30.205 28.738 0.013 0.000 1.222 21 Q HN 0.491 nan 8.270 nan 0.000 0.453 22 P HA -0.204 nan 4.420 nan 0.000 0.218 22 P C 0.593 177.902 177.300 0.016 0.000 1.146 22 P CA 1.462 64.574 63.100 0.019 0.000 0.820 22 P CB 0.153 31.863 31.700 0.017 0.000 0.778 23 N N -2.240 116.467 118.700 0.012 0.000 2.270 23 N HA -0.005 4.735 4.740 0.001 0.000 0.198 23 N C -0.418 175.096 175.510 0.006 0.000 1.117 23 N CA 0.271 53.327 53.050 0.009 0.000 0.845 23 N CB -0.934 37.558 38.487 0.008 0.000 0.980 23 N HN -0.044 nan 8.380 nan 0.000 0.486 24 T N 1.213 115.770 114.554 0.005 0.000 2.870 24 T HA 0.230 4.581 4.350 0.001 0.000 0.300 24 T C 0.762 175.460 174.700 -0.003 0.000 0.989 24 T CA -0.207 61.891 62.100 -0.004 0.000 1.139 24 T CB 1.104 69.965 68.868 -0.011 0.000 0.920 24 T HN 0.416 nan 8.240 nan 0.000 0.537 25 T N -0.010 114.541 114.554 -0.004 0.000 2.897 25 T HA 0.525 4.876 4.350 0.001 0.000 0.278 25 T C 1.804 176.502 174.700 -0.003 0.000 0.981 25 T CA -0.329 61.772 62.100 0.002 0.000 0.973 25 T CB 1.088 69.962 68.868 0.010 0.000 1.092 25 T HN 0.493 nan 8.240 nan 0.000 0.543 26 G N 0.226 109.033 108.800 0.012 0.000 2.418 26 G HA2 -0.188 3.772 3.960 0.001 0.000 0.217 26 G HA3 -0.188 3.772 3.960 0.001 0.000 0.217 26 G C 1.483 176.418 174.900 0.058 0.000 1.158 26 G CA 0.986 46.099 45.100 0.022 0.000 0.771 26 G HN 0.772 nan 8.290 nan 0.000 0.545 27 K N 0.325 120.755 120.400 0.050 0.000 2.063 27 K HA -0.108 4.213 4.320 0.001 0.000 0.208 27 K C 2.657 179.320 176.600 0.105 0.000 1.048 27 K CA 1.692 58.030 56.287 0.084 0.000 0.928 27 K CB -0.262 32.265 32.500 0.046 0.000 0.713 27 K HN 0.436 nan 8.250 nan 0.000 0.442 28 Q N -0.485 119.335 119.800 0.033 0.000 2.046 28 Q HA -0.120 4.221 4.340 0.001 0.000 0.200 28 Q C 2.047 178.006 176.000 -0.069 0.000 0.975 28 Q CA 1.395 57.190 55.803 -0.014 0.000 0.836 28 Q CB -0.191 28.529 28.738 -0.031 0.000 0.896 28 Q HN 0.237 nan 8.270 nan 0.000 0.428 29 L N 0.103 121.278 121.223 -0.080 0.000 2.046 29 L HA -0.151 4.190 4.340 0.001 0.000 0.208 29 L C 2.026 178.820 176.870 -0.128 0.000 1.077 29 L CA 1.577 56.316 54.840 -0.169 0.000 0.747 29 L CB -0.591 41.342 42.059 -0.210 0.000 0.896 29 L HN 0.168 nan 8.230 nan 0.000 0.432 30 F N 0.595 120.476 119.950 -0.116 0.000 2.095 30 F HA -0.269 4.258 4.527 0.001 0.000 0.298 30 F C 2.220 177.978 175.800 -0.070 0.000 1.104 30 F CA 2.166 60.150 58.000 -0.027 0.000 1.232 30 F CB -0.448 38.587 39.000 0.058 0.000 0.987 30 F HN 0.209 nan 8.300 nan 0.000 0.475 31 D N -0.160 120.238 120.400 -0.003 0.000 2.149 31 D HA -0.213 4.427 4.640 0.001 0.000 0.198 31 D C 2.113 178.262 176.300 -0.253 0.000 0.990 31 D CA 1.355 55.291 54.000 -0.107 0.000 0.839 31 D CB -0.450 40.347 40.800 -0.004 0.000 0.948 31 D HN 0.350 nan 8.370 nan 0.000 0.460 32 Q N 0.803 120.414 119.800 -0.314 0.000 2.084 32 Q HA -0.097 4.243 4.340 0.001 0.000 0.202 32 Q C 2.108 177.804 176.000 -0.507 0.000 0.978 32 Q CA 1.091 56.623 55.803 -0.452 0.000 0.844 32 Q CB -0.386 27.943 28.738 -0.682 0.000 0.898 32 Q HN 0.111 nan 8.270 nan 0.000 0.426 33 V N 0.472 120.065 119.914 -0.535 0.000 2.255 33 V HA -0.261 3.859 4.120 0.001 0.000 0.247 33 V C 2.398 178.140 176.094 -0.587 0.000 1.051 33 V CA 1.885 63.868 62.300 -0.527 0.000 1.018 33 V CB -1.280 30.168 31.823 -0.625 0.000 0.641 33 V HN 0.514 nan 8.190 nan 0.000 0.445 34 V N -1.732 117.801 119.914 -0.635 0.000 2.626 34 V HA -0.183 3.938 4.120 0.001 0.000 0.252 34 V C 2.227 178.135 176.094 -0.311 0.000 1.067 34 V CA 1.786 63.779 62.300 -0.511 0.000 1.081 34 V CB -0.897 30.644 31.823 -0.471 0.000 0.686 34 V HN 0.479 nan 8.190 nan 0.000 0.468 35 K N 0.747 120.988 120.400 -0.265 0.000 2.001 35 K HA -0.083 4.237 4.320 0.001 0.000 0.208 35 K C 2.341 178.852 176.600 -0.147 0.000 1.048 35 K CA 2.030 58.214 56.287 -0.173 0.000 0.932 35 K CB -0.632 31.776 32.500 -0.153 0.000 0.715 35 K HN 0.533 nan 8.250 nan 0.000 0.437 36 T N 0.962 115.425 114.554 -0.151 0.000 2.759 36 T HA -0.101 4.249 4.350 0.001 0.000 0.269 36 T C 1.865 176.499 174.700 -0.110 0.000 1.042 36 T CA 1.148 63.207 62.100 -0.068 0.000 1.140 36 T CB -0.058 68.856 68.868 0.078 0.000 0.864 36 T HN -0.044 nan 8.240 nan 0.000 0.455 37 V N 0.237 120.032 119.914 -0.200 0.000 3.235 37 V HA 0.254 4.374 4.120 0.001 0.000 0.259 37 V C 1.872 177.871 176.094 -0.157 0.000 1.133 37 V CA 0.764 62.939 62.300 -0.209 0.000 1.128 37 V CB -0.876 30.734 31.823 -0.354 0.000 0.757 37 V HN 0.676 nan 8.190 nan 0.000 0.469 38 G N 1.035 109.747 108.800 -0.147 0.000 2.246 38 G HA2 -0.255 3.705 3.960 0.001 0.000 0.273 38 G HA3 -0.255 3.705 3.960 0.001 0.000 0.273 38 G C -0.263 174.575 174.900 -0.105 0.000 1.055 38 G CA 0.486 45.523 45.100 -0.104 0.000 0.851 38 G HN 0.424 nan 8.290 nan 0.000 0.500 39 L N -1.044 120.087 121.223 -0.152 0.000 2.289 39 L HA 0.866 5.206 4.340 0.001 0.000 0.285 39 L C 1.255 178.062 176.870 -0.105 0.000 1.049 39 L CA -0.659 54.093 54.840 -0.146 0.000 0.804 39 L CB 1.317 43.234 42.059 -0.236 0.000 1.195 39 L HN 0.096 nan 8.230 nan 0.000 0.428 40 R N 1.217 121.676 120.500 -0.070 0.000 2.164 40 R HA 0.168 4.509 4.340 0.001 0.000 0.198 40 R C -0.045 176.166 176.300 -0.149 0.000 1.028 40 R CA 0.503 56.583 56.100 -0.034 0.000 1.083 40 R CB 0.267 30.586 30.300 0.032 0.000 1.026 40 R HN 0.740 nan 8.270 nan 0.000 0.514 41 E N 2.215 122.247 120.200 -0.280 0.000 1.775 41 E HA 0.004 4.355 4.350 0.001 0.000 0.266 41 E C 0.568 176.687 176.600 -0.801 0.000 1.191 41 E CA 0.130 55.957 56.400 -0.955 0.000 1.048 41 E CB 0.711 30.183 29.700 -0.380 0.000 1.081 41 E HN 0.225 nan 8.360 nan 0.000 0.434 42 V N -1.020 118.468 119.914 -0.709 0.000 3.354 42 V HA -0.054 4.066 4.120 0.001 0.000 0.258 42 V C 1.715 177.921 176.094 0.188 0.000 1.159 42 V CA 0.094 62.410 62.300 0.026 0.000 1.125 42 V CB -1.166 30.816 31.823 0.264 0.000 0.774 42 V HN 0.699 nan 8.190 nan 0.000 0.464 43 W N -0.071 121.335 121.300 0.178 0.000 2.364 43 W HA 0.065 4.726 4.660 0.001 0.000 0.281 43 W C 1.848 178.338 176.519 -0.048 0.000 1.219 43 W CA 0.641 57.952 57.345 -0.056 0.000 1.220 43 W CB -1.338 27.940 29.460 -0.303 0.000 1.127 43 W HN 0.192 nan 8.180 nan 0.000 0.556 44 F N -0.797 119.177 119.950 0.040 0.000 2.325 44 F HA 0.095 4.622 4.527 0.001 0.000 0.299 44 F C 0.911 176.529 175.800 -0.303 0.000 1.090 44 F CA 0.259 58.213 58.000 -0.077 0.000 1.392 44 F CB -0.419 38.401 39.000 -0.300 0.000 1.053 44 F HN -0.278 nan 8.300 nan 0.000 0.521 45 F N -0.608 119.434 119.950 0.152 0.000 2.497 45 F HA 0.659 5.187 4.527 0.001 0.000 0.331 45 F C 0.683 176.543 175.800 0.100 0.000 1.060 45 F CA -0.807 57.167 58.000 -0.044 0.000 0.989 45 F CB 1.049 39.879 39.000 -0.283 0.000 1.245 45 F HN -0.216 nan 8.300 nan 0.000 0.486 46 G N 0.263 109.230 108.800 0.279 0.000 2.663 46 G HA2 0.646 4.606 3.960 0.001 0.000 0.299 46 G HA3 0.646 4.606 3.960 0.001 0.000 0.299 46 G C -2.223 173.076 174.900 0.666 0.000 1.372 46 G CA -0.912 44.446 45.100 0.429 0.000 0.781 46 G HN 0.516 nan 8.290 nan 0.000 0.491 47 L N 0.782 122.419 121.223 0.690 0.000 2.307 47 L HA 0.514 4.854 4.340 0.001 0.000 0.284 47 L C 0.004 177.176 176.870 0.504 0.000 1.023 47 L CA -0.738 54.450 54.840 0.580 0.000 0.810 47 L CB 1.917 44.258 42.059 0.469 0.000 1.231 47 L HN 0.702 nan 8.230 nan 0.000 0.423 48 Q N 3.159 123.084 119.800 0.207 0.000 2.333 48 Q HA 0.546 4.886 4.340 0.001 0.000 0.267 48 Q C -1.406 174.675 176.000 0.135 0.000 1.012 48 Q CA -0.882 54.862 55.803 -0.098 0.000 0.824 48 Q CB 2.052 30.334 28.738 -0.760 0.000 1.290 48 Q HN 0.563 nan 8.270 nan 0.000 0.449 49 Y N -0.494 119.813 120.300 0.012 0.000 2.730 49 Y HA 0.844 5.394 4.550 0.001 0.000 0.325 49 Y C -1.125 174.712 175.900 -0.105 0.000 1.132 49 Y CA -1.502 56.539 58.100 -0.098 0.000 1.206 49 Y CB 0.908 39.291 38.460 -0.128 0.000 1.390 49 Y HN 0.359 nan 8.280 nan 0.000 0.555 50 V N 1.962 121.893 119.914 0.028 0.000 2.604 50 V HA 0.297 4.418 4.120 0.001 0.000 0.305 50 V C -0.873 175.320 176.094 0.165 0.000 1.043 50 V CA -0.839 61.445 62.300 -0.027 0.000 0.888 50 V CB 1.278 33.074 31.823 -0.045 0.000 0.995 50 V HN 0.910 nan 8.190 nan 0.000 0.429 51 D N 2.307 122.781 120.400 0.123 0.000 2.451 51 D HA 0.212 4.852 4.640 0.001 0.000 0.259 51 D C 1.398 177.765 176.300 0.112 0.000 1.201 51 D CA 0.072 54.205 54.000 0.222 0.000 1.028 51 D CB 0.588 41.529 40.800 0.236 0.000 1.095 51 D HN 0.468 nan 8.370 nan 0.000 0.539 52 S N -0.511 115.253 115.700 0.106 0.000 2.419 52 S HA -0.242 4.228 4.470 0.001 0.000 0.235 52 S C 1.298 175.918 174.600 0.033 0.000 1.019 52 S CA 0.829 59.063 58.200 0.058 0.000 0.982 52 S CB -0.574 62.662 63.200 0.060 0.000 0.789 52 S HN 0.524 nan 8.310 nan 0.000 0.490 53 K N 0.716 121.147 120.400 0.053 0.000 2.418 53 K HA 0.296 4.616 4.320 0.001 0.000 0.195 53 K C 1.416 177.923 176.600 -0.155 0.000 1.035 53 K CA 0.455 56.742 56.287 -0.001 0.000 1.003 53 K CB -0.116 32.453 32.500 0.115 0.000 0.793 53 K HN 0.565 nan 8.250 nan 0.000 0.494 54 G N 0.733 109.459 108.800 -0.124 0.000 2.184 54 G HA2 -0.245 3.716 3.960 0.001 0.000 0.206 54 G HA3 -0.245 3.716 3.960 0.001 0.000 0.206 54 G C -0.387 174.371 174.900 -0.237 0.000 0.995 54 G CA -0.526 44.454 45.100 -0.200 0.000 0.651 54 G HN 0.248 nan 8.290 nan 0.000 0.511 55 Y N 2.508 122.784 120.300 -0.039 0.000 2.336 55 Y HA 0.470 5.021 4.550 0.001 0.000 0.335 55 Y C 1.312 177.124 175.900 -0.147 0.000 1.046 55 Y CA 0.015 58.075 58.100 -0.067 0.000 1.198 55 Y CB 1.211 39.645 38.460 -0.043 0.000 1.182 55 Y HN 0.315 nan 8.280 nan 0.000 0.502 56 S N 2.452 118.141 115.700 -0.018 0.000 2.531 56 S HA 0.465 4.935 4.470 0.001 0.000 0.279 56 S C -0.209 174.222 174.600 -0.282 0.000 1.305 56 S CA -0.518 57.569 58.200 -0.188 0.000 1.058 56 S CB 0.607 63.698 63.200 -0.183 0.000 0.899 56 S HN 0.626 nan 8.310 nan 0.000 0.493 57 T N 3.129 117.362 114.554 -0.534 0.000 2.952 57 T HA 0.353 4.704 4.350 0.001 0.000 0.305 57 T C -0.869 173.520 174.700 -0.518 0.000 1.064 57 T CA -0.560 61.212 62.100 -0.546 0.000 1.008 57 T CB 0.518 68.952 68.868 -0.723 0.000 1.078 57 T HN 0.755 nan 8.240 nan 0.000 0.459 58 W N 2.479 123.725 121.300 -0.090 0.000 2.251 58 W HA 0.424 5.085 4.660 0.001 0.000 0.327 58 W C 0.397 177.065 176.519 0.247 0.000 1.361 58 W CA -0.607 56.780 57.345 0.070 0.000 1.234 58 W CB 0.340 29.831 29.460 0.053 0.000 1.212 58 W HN 0.415 nan 8.180 nan 0.000 0.557 59 L N 4.203 125.823 121.223 0.662 0.000 2.380 59 L HA 0.204 4.544 4.340 0.001 0.000 0.273 59 L C 0.024 177.116 176.870 0.371 0.000 1.138 59 L CA -0.186 55.024 54.840 0.618 0.000 0.832 59 L CB 0.265 42.632 42.059 0.514 0.000 1.124 59 L HN 0.193 nan 8.230 nan 0.000 0.454 60 K N 4.058 124.628 120.400 0.282 0.000 2.349 60 K HA 0.231 4.551 4.320 0.001 0.000 0.288 60 K C 0.772 177.432 176.600 0.100 0.000 1.058 60 K CA 0.172 56.558 56.287 0.164 0.000 0.953 60 K CB 0.743 33.328 32.500 0.142 0.000 0.997 60 K HN 0.601 nan 8.250 nan 0.000 0.477 61 L N 2.395 123.647 121.223 0.048 0.000 2.156 61 L HA -0.148 4.192 4.340 0.001 0.000 0.208 61 L C 1.459 178.339 176.870 0.017 0.000 1.095 61 L CA 0.994 55.840 54.840 0.009 0.000 0.770 61 L CB -0.361 41.655 42.059 -0.072 0.000 0.914 61 L HN 0.688 nan 8.230 nan 0.000 0.439 62 N N -0.583 118.130 118.700 0.022 0.000 2.463 62 N HA -0.013 4.728 4.740 0.001 0.000 0.181 62 N C 0.401 175.927 175.510 0.027 0.000 1.078 62 N CA 0.372 53.435 53.050 0.020 0.000 0.902 62 N CB 0.270 38.768 38.487 0.018 0.000 0.970 62 N HN 0.257 nan 8.380 nan 0.000 0.451 63 K N 1.579 122.002 120.400 0.038 0.000 2.208 63 K HA 0.341 4.662 4.320 0.001 0.000 0.247 63 K C -0.024 176.594 176.600 0.031 0.000 0.953 63 K CA -0.599 55.711 56.287 0.037 0.000 0.837 63 K CB 2.214 34.744 32.500 0.051 0.000 1.131 63 K HN -0.023 nan 8.250 nan 0.000 0.431 64 K N 0.709 121.123 120.400 0.024 0.000 2.414 64 K HA 0.012 4.333 4.320 0.001 0.000 0.272 64 K C 1.324 177.933 176.600 0.015 0.000 0.993 64 K CA -0.272 56.025 56.287 0.018 0.000 0.964 64 K CB 0.481 32.991 32.500 0.017 0.000 0.925 64 K HN 0.197 nan 8.250 nan 0.000 0.487 65 V N 1.568 121.488 119.914 0.011 0.000 2.323 65 V HA -0.234 3.886 4.120 0.001 0.000 0.244 65 V C 2.335 178.433 176.094 0.006 0.000 1.041 65 V CA 2.319 64.626 62.300 0.011 0.000 1.025 65 V CB -0.823 31.017 31.823 0.028 0.000 0.656 65 V HN 1.016 nan 8.190 nan 0.000 0.451 66 T N -2.041 112.525 114.554 0.020 0.000 3.051 66 T HA -0.220 4.130 4.350 0.001 0.000 0.269 66 T C 1.623 176.329 174.700 0.010 0.000 1.127 66 T CA 1.171 63.280 62.100 0.016 0.000 1.107 66 T CB -0.286 68.597 68.868 0.024 0.000 0.898 66 T HN 0.505 nan 8.240 nan 0.000 0.517 67 Q N 0.340 120.147 119.800 0.012 0.000 2.444 67 Q HA 0.107 4.447 4.340 0.001 0.000 0.206 67 Q C 1.263 177.279 176.000 0.026 0.000 0.948 67 Q CA 0.339 56.154 55.803 0.021 0.000 0.946 67 Q CB 0.105 28.858 28.738 0.024 0.000 1.027 67 Q HN 0.633 nan 8.270 nan 0.000 0.513 68 Q N 0.288 120.089 119.800 0.000 0.000 2.157 68 Q HA 0.052 4.393 4.340 0.001 0.000 0.229 68 Q C -1.118 174.893 176.000 0.018 0.000 0.827 68 Q CA -0.169 55.638 55.803 0.007 0.000 1.055 68 Q CB 0.613 29.318 28.738 -0.056 0.000 1.157 68 Q HN 0.316 nan 8.270 nan 0.000 0.482 69 D N 0.534 120.954 120.400 0.033 0.000 3.142 69 D HA -0.171 4.470 4.640 0.001 0.000 0.221 69 D C -1.240 175.116 176.300 0.093 0.000 1.193 69 D CA 0.186 54.230 54.000 0.072 0.000 0.900 69 D CB -0.236 40.635 40.800 0.119 0.000 0.886 69 D HN -0.026 nan 8.370 nan 0.000 0.399 70 V N 3.556 123.460 119.914 -0.018 0.000 2.472 70 V HA 0.208 4.329 4.120 0.001 0.000 0.290 70 V C 0.901 177.003 176.094 0.013 0.000 1.037 70 V CA -0.864 61.416 62.300 -0.034 0.000 0.908 70 V CB 1.759 33.439 31.823 -0.238 0.000 0.985 70 V HN 0.405 nan 8.190 nan 0.000 0.454 71 K N 4.336 124.763 120.400 0.045 0.000 2.321 71 K HA -0.085 4.235 4.320 0.001 0.000 0.266 71 K C 0.323 176.911 176.600 -0.021 0.000 1.215 71 K CA 0.339 56.631 56.287 0.009 0.000 1.225 71 K CB -0.078 32.419 32.500 -0.005 0.000 0.827 71 K HN 0.537 nan 8.250 nan 0.000 0.478 72 K N 4.839 125.235 120.400 -0.007 0.000 2.430 72 K HA -0.076 4.244 4.320 0.001 0.000 0.280 72 K C -0.363 176.230 176.600 -0.012 0.000 1.063 72 K CA 0.831 57.114 56.287 -0.007 0.000 1.071 72 K CB 0.213 32.715 32.500 0.003 0.000 0.899 72 K HN 0.732 nan 8.250 nan 0.000 0.473 73 E N 1.751 121.942 120.200 -0.015 0.000 2.416 73 E HA 0.169 4.519 4.350 0.001 0.000 0.280 73 E C -1.402 175.195 176.600 -0.005 0.000 1.055 73 E CA -1.130 55.262 56.400 -0.013 0.000 0.825 73 E CB 0.742 30.428 29.700 -0.024 0.000 1.312 73 E HN 0.197 nan 8.360 nan 0.000 0.452 74 N N 1.726 120.425 118.700 -0.002 0.000 2.564 74 N HA 0.373 5.113 4.740 0.001 0.000 0.248 74 N C -2.496 173.015 175.510 0.003 0.000 0.986 74 N CA -1.469 51.584 53.050 0.006 0.000 0.921 74 N CB 0.939 39.430 38.487 0.007 0.000 1.136 74 N HN 0.455 nan 8.380 nan 0.000 0.509 75 P HA 0.377 nan 4.420 nan 0.000 0.284 75 P C -0.177 177.130 177.300 0.012 0.000 1.287 75 P CA -0.665 62.449 63.100 0.024 0.000 0.824 75 P CB 1.192 32.914 31.700 0.038 0.000 1.180 76 L N 0.618 121.860 121.223 0.030 0.000 2.483 76 L HA 0.114 4.455 4.340 0.001 0.000 0.276 76 L C 0.819 177.638 176.870 -0.084 0.000 1.213 76 L CA 0.087 54.902 54.840 -0.042 0.000 0.843 76 L CB -0.128 41.947 42.059 0.026 0.000 1.107 76 L HN 0.288 nan 8.230 nan 0.000 0.487 77 Q N 2.977 122.607 119.800 -0.284 0.000 2.333 77 Q HA 0.532 4.873 4.340 0.001 0.000 0.268 77 Q C -1.252 174.502 176.000 -0.410 0.000 1.007 77 Q CA -0.250 55.432 55.803 -0.203 0.000 0.810 77 Q CB 2.322 30.993 28.738 -0.111 0.000 1.264 77 Q HN 0.350 nan 8.270 nan 0.000 0.452 78 F N 0.618 120.632 119.950 0.107 0.000 2.593 78 F HA 0.501 5.029 4.527 0.001 0.000 0.320 78 F C 0.187 176.062 175.800 0.125 0.000 1.060 78 F CA -0.860 57.225 58.000 0.142 0.000 0.940 78 F CB 2.147 41.255 39.000 0.180 0.000 1.268 78 F HN 0.085 nan 8.300 nan 0.000 0.475 79 K N 2.017 122.618 120.400 0.334 0.000 2.545 79 K HA 0.310 4.630 4.320 0.001 0.000 0.252 79 K C -1.590 175.185 176.600 0.292 0.000 0.948 79 K CA -0.665 55.758 56.287 0.227 0.000 0.827 79 K CB 1.910 34.457 32.500 0.079 0.000 1.128 79 K HN 0.459 nan 8.250 nan 0.000 0.429 80 F N 4.887 124.936 119.950 0.164 0.000 2.444 80 F HA 0.282 4.809 4.527 0.001 0.000 0.360 80 F C -0.231 175.696 175.800 0.212 0.000 1.106 80 F CA 0.076 58.192 58.000 0.194 0.000 1.170 80 F CB 0.329 39.388 39.000 0.099 0.000 1.113 80 F HN 0.327 nan 8.300 nan 0.000 0.521 81 R N 3.874 124.291 120.500 -0.138 0.000 2.764 81 R HA 0.597 4.937 4.340 0.001 0.000 0.270 81 R C -1.184 175.053 176.300 -0.104 0.000 1.014 81 R CA -1.151 54.917 56.100 -0.054 0.000 0.904 81 R CB 1.315 31.631 30.300 0.027 0.000 1.236 81 R HN 0.612 nan 8.270 nan 0.000 0.466 82 A N 1.332 123.878 122.820 -0.457 0.000 2.409 82 A HA 0.199 4.519 4.320 0.001 0.000 0.262 82 A C 0.928 178.176 177.584 -0.561 0.000 1.113 82 A CA 0.077 51.522 52.037 -0.987 0.000 0.790 82 A CB 0.414 18.325 19.000 -1.816 0.000 1.046 82 A HN 0.756 nan 8.150 nan 0.000 0.496 83 K N 1.558 121.591 120.400 -0.611 0.000 2.313 83 K HA 0.226 4.547 4.320 0.001 0.000 0.197 83 K C -0.753 175.332 176.600 -0.859 0.000 1.061 83 K CA 0.517 56.302 56.287 -0.836 0.000 0.980 83 K CB 0.157 31.725 32.500 -1.554 0.000 0.888 83 K HN 0.665 nan 8.250 nan 0.000 0.502 84 F N -0.365 119.445 119.950 -0.233 0.000 2.556 84 F HA 0.447 4.974 4.527 0.001 0.000 0.327 84 F C -0.419 175.396 175.800 0.025 0.000 1.059 84 F CA -1.128 56.921 58.000 0.081 0.000 0.953 84 F CB 1.213 40.308 39.000 0.158 0.000 1.227 84 F HN -0.271 nan 8.300 nan 0.000 0.478 85 F N 1.544 121.766 119.950 0.453 0.000 2.551 85 F HA 0.537 5.064 4.527 0.001 0.000 0.316 85 F C -2.281 173.679 175.800 0.266 0.000 1.089 85 F CA -2.563 55.582 58.000 0.241 0.000 0.915 85 F CB 1.474 40.495 39.000 0.035 0.000 1.186 85 F HN 0.141 nan 8.300 nan 0.000 0.456 86 P HA 0.126 nan 4.420 nan 0.000 0.272 86 P C -0.005 177.446 177.300 0.251 0.000 1.223 86 P CA -0.025 63.202 63.100 0.212 0.000 0.784 86 P CB 1.189 32.822 31.700 -0.112 0.000 0.923 87 E N -0.153 120.185 120.200 0.229 0.000 2.072 87 E HA -0.111 4.239 4.350 0.001 0.000 0.191 87 E C 0.269 176.941 176.600 0.119 0.000 0.985 87 E CA 1.095 57.607 56.400 0.186 0.000 0.801 87 E CB 0.131 29.916 29.700 0.141 0.000 0.750 87 E HN 0.473 nan 8.360 nan 0.000 0.452 88 D N -0.703 119.743 120.400 0.077 0.000 2.686 88 D HA 0.044 4.684 4.640 0.001 0.000 0.249 88 D C 0.888 177.183 176.300 -0.008 0.000 1.260 88 D CA -0.247 53.768 54.000 0.025 0.000 0.910 88 D CB 2.075 42.885 40.800 0.017 0.000 1.323 88 D HN -0.089 nan 8.370 nan 0.000 0.561 89 V N 2.038 121.923 119.914 -0.048 0.000 2.407 89 V HA -0.125 3.995 4.120 0.001 0.000 0.248 89 V C 1.940 177.999 176.094 -0.058 0.000 1.055 89 V CA 1.492 63.736 62.300 -0.095 0.000 1.049 89 V CB -0.776 30.990 31.823 -0.096 0.000 0.662 89 V HN 0.379 nan 8.190 nan 0.000 0.455 90 S N 0.494 116.171 115.700 -0.039 0.000 2.351 90 S HA -0.203 4.268 4.470 0.001 0.000 0.220 90 S C 1.975 176.573 174.600 -0.004 0.000 1.035 90 S CA 2.060 60.245 58.200 -0.025 0.000 1.031 90 S CB -0.444 62.740 63.200 -0.027 0.000 0.928 90 S HN 0.679 nan 8.310 nan 0.000 0.433 91 E N 0.912 121.115 120.200 0.005 0.000 2.106 91 E HA -0.057 4.294 4.350 0.001 0.000 0.192 91 E C 2.028 178.659 176.600 0.052 0.000 0.984 91 E CA 1.036 57.450 56.400 0.024 0.000 0.806 91 E CB -0.057 29.656 29.700 0.021 0.000 0.750 91 E HN 0.575 nan 8.360 nan 0.000 0.458 92 E N -0.653 119.581 120.200 0.058 0.000 2.307 92 E HA 0.124 4.474 4.350 0.001 0.000 0.195 92 E C -0.000 176.676 176.600 0.127 0.000 0.975 92 E CA -0.044 56.434 56.400 0.130 0.000 0.878 92 E CB 0.386 30.196 29.700 0.183 0.000 0.845 92 E HN 0.147 nan 8.360 nan 0.000 0.488 93 L N 2.940 124.171 121.223 0.013 0.000 2.328 93 L HA 0.162 4.502 4.340 0.001 0.000 0.280 93 L C 0.961 177.863 176.870 0.054 0.000 1.111 93 L CA -0.500 54.343 54.840 0.004 0.000 0.909 93 L CB 0.399 42.395 42.059 -0.105 0.000 1.277 93 L HN 0.081 nan 8.230 nan 0.000 0.433 94 I N 0.475 121.105 120.570 0.101 0.000 2.272 94 I HA -0.040 4.131 4.170 0.001 0.000 0.235 94 I C 1.298 177.455 176.117 0.068 0.000 1.071 94 I CA 0.667 62.019 61.300 0.086 0.000 1.374 94 I CB -0.600 37.468 38.000 0.113 0.000 1.121 94 I HN 0.606 nan 8.210 nan 0.000 0.420 95 Q N 1.904 121.750 119.800 0.076 0.000 2.361 95 Q HA -0.080 4.261 4.340 0.001 0.000 0.276 95 Q C 1.351 177.384 176.000 0.055 0.000 1.022 95 Q CA -0.057 55.779 55.803 0.056 0.000 0.898 95 Q CB 1.217 29.984 28.738 0.048 0.000 1.246 95 Q HN 0.207 nan 8.270 nan 0.000 0.410 96 E N 2.685 122.906 120.200 0.036 0.000 2.097 96 E HA -0.236 4.114 4.350 0.001 0.000 0.196 96 E C 1.573 178.201 176.600 0.048 0.000 1.000 96 E CA 1.349 57.767 56.400 0.031 0.000 0.804 96 E CB 0.081 29.788 29.700 0.013 0.000 0.740 96 E HN 0.718 nan 8.360 nan 0.000 0.454 97 I N 1.025 121.618 120.570 0.039 0.000 2.226 97 I HA -0.234 3.936 4.170 0.001 0.000 0.245 97 I C 2.092 178.262 176.117 0.088 0.000 1.100 97 I CA 1.851 63.174 61.300 0.037 0.000 1.374 97 I CB -0.622 37.373 38.000 -0.009 0.000 1.057 97 I HN 0.015 nan 8.210 nan 0.000 0.413 98 T N 0.437 115.065 114.554 0.123 0.000 2.788 98 T HA -0.205 4.145 4.350 0.001 0.000 0.268 98 T C 1.799 176.718 174.700 0.364 0.000 1.044 98 T CA 1.717 63.983 62.100 0.277 0.000 1.139 98 T CB -0.307 68.726 68.868 0.274 0.000 0.867 98 T HN 0.520 nan 8.240 nan 0.000 0.454 99 Q N 0.423 120.352 119.800 0.215 0.000 2.124 99 Q HA -0.020 4.321 4.340 0.001 0.000 0.202 99 Q C 2.551 178.701 176.000 0.250 0.000 0.977 99 Q CA 0.963 56.883 55.803 0.195 0.000 0.850 99 Q CB -0.148 28.641 28.738 0.085 0.000 0.901 99 Q HN 0.383 nan 8.270 nan 0.000 0.429 100 R N 0.682 121.300 120.500 0.197 0.000 2.075 100 R HA -0.064 4.277 4.340 0.001 0.000 0.232 100 R C 2.172 178.636 176.300 0.273 0.000 1.126 100 R CA 0.882 57.112 56.100 0.217 0.000 0.963 100 R CB -0.055 30.322 30.300 0.127 0.000 0.858 100 R HN 0.250 nan 8.270 nan 0.000 0.435 101 L N -0.529 120.839 121.223 0.242 0.000 2.141 101 L HA -0.129 4.212 4.340 0.001 0.000 0.209 101 L C 2.022 178.986 176.870 0.157 0.000 1.094 101 L CA 1.021 55.982 54.840 0.201 0.000 0.763 101 L CB -0.325 41.859 42.059 0.208 0.000 0.908 101 L HN 0.173 nan 8.230 nan 0.000 0.437 102 F N -0.615 119.455 119.950 0.200 0.000 2.128 102 F HA -0.216 4.311 4.527 0.001 0.000 0.295 102 F C 2.386 178.287 175.800 0.167 0.000 1.100 102 F CA 1.474 59.558 58.000 0.140 0.000 1.260 102 F CB -0.425 38.632 39.000 0.095 0.000 1.009 102 F HN -0.045 nan 8.300 nan 0.000 0.476 103 F N 0.816 120.903 119.950 0.227 0.000 2.095 103 F HA -0.242 4.286 4.527 0.001 0.000 0.298 103 F C 1.871 177.651 175.800 -0.032 0.000 1.104 103 F CA 1.763 59.801 58.000 0.062 0.000 1.232 103 F CB -0.727 38.259 39.000 -0.023 0.000 0.987 103 F HN -0.128 nan 8.300 nan 0.000 0.475 104 L N -0.082 121.023 121.223 -0.196 0.000 2.093 104 L HA -0.193 4.147 4.340 0.001 0.000 0.208 104 L C 2.668 179.411 176.870 -0.213 0.000 1.085 104 L CA 1.680 56.325 54.840 -0.325 0.000 0.755 104 L CB -0.880 41.137 42.059 -0.069 0.000 0.904 104 L HN 0.308 nan 8.230 nan 0.000 0.435 105 Q N 0.011 119.762 119.800 -0.082 0.000 2.016 105 Q HA -0.176 4.165 4.340 0.001 0.000 0.200 105 Q C 2.315 178.316 176.000 0.002 0.000 0.978 105 Q CA 1.908 57.685 55.803 -0.044 0.000 0.833 105 Q CB 0.013 28.712 28.738 -0.066 0.000 0.895 105 Q HN 0.282 nan 8.270 nan 0.000 0.427 106 V N 1.541 121.509 119.914 0.091 0.000 2.252 106 V HA -0.329 3.791 4.120 0.001 0.000 0.249 106 V C 2.432 178.572 176.094 0.076 0.000 1.056 106 V CA 2.332 64.739 62.300 0.178 0.000 1.022 106 V CB -0.722 31.329 31.823 0.380 0.000 0.641 106 V HN 0.426 nan 8.190 nan 0.000 0.445 107 K N -0.117 120.223 120.400 -0.101 0.000 2.044 107 K HA -0.297 4.023 4.320 0.001 0.000 0.210 107 K C 2.278 178.814 176.600 -0.106 0.000 1.049 107 K CA 2.252 58.430 56.287 -0.181 0.000 0.927 107 K CB -0.244 31.851 32.500 -0.675 0.000 0.713 107 K HN 0.608 nan 8.250 nan 0.000 0.443 108 E N -0.179 119.947 120.200 -0.124 0.000 2.038 108 E HA -0.242 4.108 4.350 0.001 0.000 0.195 108 E C 1.818 178.390 176.600 -0.046 0.000 1.000 108 E CA 1.315 57.667 56.400 -0.080 0.000 0.803 108 E CB -0.201 29.456 29.700 -0.071 0.000 0.750 108 E HN 0.443 nan 8.360 nan 0.000 0.448 109 A N 1.287 124.093 122.820 -0.023 0.000 1.940 109 A HA -0.185 4.136 4.320 0.001 0.000 0.219 109 A C 2.154 179.726 177.584 -0.020 0.000 1.176 109 A CA 1.363 53.390 52.037 -0.017 0.000 0.631 109 A CB -0.518 18.482 19.000 -0.001 0.000 0.814 109 A HN 0.334 nan 8.150 nan 0.000 0.446 110 I N -0.264 120.305 120.570 -0.001 0.000 2.142 110 I HA -0.217 3.954 4.170 0.001 0.000 0.240 110 I C 2.472 178.564 176.117 -0.042 0.000 1.078 110 I CA 1.342 62.633 61.300 -0.014 0.000 1.343 110 I CB -1.273 36.745 38.000 0.032 0.000 1.046 110 I HN 0.299 nan 8.210 nan 0.000 0.405 111 L N 0.310 121.509 121.223 -0.040 0.000 2.191 111 L HA -0.176 4.164 4.340 0.001 0.000 0.212 111 L C 1.539 178.374 176.870 -0.058 0.000 1.103 111 L CA 1.342 56.148 54.840 -0.057 0.000 0.769 111 L CB -0.648 41.376 42.059 -0.059 0.000 0.908 111 L HN 0.348 nan 8.230 nan 0.000 0.438 112 N N -0.666 118.003 118.700 -0.051 0.000 2.383 112 N HA -0.066 4.674 4.740 0.001 0.000 0.192 112 N C -0.275 175.206 175.510 -0.050 0.000 1.141 112 N CA -0.046 52.975 53.050 -0.049 0.000 0.851 112 N CB 0.308 38.767 38.487 -0.046 0.000 0.976 112 N HN 0.185 nan 8.380 nan 0.000 0.465 113 D N -0.063 120.308 120.400 -0.049 0.000 3.046 113 D HA -0.203 4.437 4.640 0.001 0.000 0.210 113 D C 0.519 176.786 176.300 -0.055 0.000 1.124 113 D CA 0.917 54.891 54.000 -0.043 0.000 0.986 113 D CB -0.959 39.819 40.800 -0.036 0.000 1.118 113 D HN 0.543 nan 8.370 nan 0.000 0.416 114 E N -0.015 120.148 120.200 -0.062 0.000 2.153 114 E HA -0.018 4.333 4.350 0.001 0.000 0.194 114 E C 1.021 177.571 176.600 -0.084 0.000 0.988 114 E CA 0.750 57.100 56.400 -0.082 0.000 0.811 114 E CB 0.340 29.999 29.700 -0.068 0.000 0.746 114 E HN 0.450 nan 8.360 nan 0.000 0.466 115 I N 0.961 121.501 120.570 -0.050 0.000 2.389 115 I HA 0.112 4.282 4.170 0.001 0.000 0.288 115 I C -0.700 175.414 176.117 -0.006 0.000 0.999 115 I CA -1.115 60.169 61.300 -0.027 0.000 1.129 115 I CB 1.065 39.061 38.000 -0.007 0.000 1.288 115 I HN -0.017 nan 8.210 nan 0.000 0.444 116 Y N 7.045 127.282 120.300 -0.105 0.000 2.465 116 Y HA 0.239 4.789 4.550 0.001 0.000 0.331 116 Y C -0.295 175.563 175.900 -0.069 0.000 1.102 116 Y CA -0.231 57.811 58.100 -0.096 0.000 1.358 116 Y CB 0.733 39.124 38.460 -0.116 0.000 1.213 116 Y HN 0.618 nan 8.280 nan 0.000 0.525 117 C N 10.390 129.227 119.300 -0.771 0.000 2.441 117 C HA 0.640 5.101 4.460 0.001 0.000 0.318 117 C C -2.479 171.958 174.990 -0.921 0.000 1.222 117 C CA -2.101 56.484 59.018 -0.722 0.000 1.474 117 C CB 0.618 28.143 27.740 -0.359 0.000 2.125 117 C HN 0.825 nan 8.230 nan 0.000 0.479 118 P HA 0.333 nan 4.420 nan 0.000 0.274 118 P C -2.208 174.990 177.300 -0.171 0.000 1.237 118 P CA -1.140 61.754 63.100 -0.345 0.000 0.793 118 P CB 0.323 31.946 31.700 -0.127 0.000 0.977 119 P HA -0.218 nan 4.420 nan 0.000 0.214 119 P C 1.347 178.638 177.300 -0.015 0.000 1.169 119 P CA 1.767 64.850 63.100 -0.028 0.000 0.908 119 P CB -0.087 31.650 31.700 0.061 0.000 0.791 120 E N -0.994 119.224 120.200 0.030 0.000 2.106 120 E HA -0.104 4.247 4.350 0.001 0.000 0.192 120 E C 1.989 178.589 176.600 -0.001 0.000 0.984 120 E CA 1.413 57.852 56.400 0.066 0.000 0.806 120 E CB -1.300 28.458 29.700 0.097 0.000 0.750 120 E HN 0.306 nan 8.360 nan 0.000 0.458 121 T N 1.485 116.001 114.554 -0.064 0.000 2.746 121 T HA -0.107 4.244 4.350 0.001 0.000 0.267 121 T C 2.027 176.621 174.700 -0.177 0.000 1.039 121 T CA 1.437 63.457 62.100 -0.134 0.000 1.142 121 T CB -0.239 68.536 68.868 -0.154 0.000 0.866 121 T HN 0.268 nan 8.240 nan 0.000 0.444 122 A N 1.175 123.894 122.820 -0.168 0.000 1.908 122 A HA -0.078 4.242 4.320 0.001 0.000 0.218 122 A C 2.602 180.108 177.584 -0.130 0.000 1.181 122 A CA 1.500 53.434 52.037 -0.171 0.000 0.627 122 A CB -1.117 17.763 19.000 -0.200 0.000 0.818 122 A HN 0.361 nan 8.150 nan 0.000 0.445 123 V N -0.406 119.461 119.914 -0.077 0.000 2.343 123 V HA -0.227 3.893 4.120 0.001 0.000 0.247 123 V C 2.474 178.476 176.094 -0.154 0.000 1.051 123 V CA 1.901 64.199 62.300 -0.004 0.000 1.036 123 V CB -0.770 31.165 31.823 0.186 0.000 0.654 123 V HN 0.563 nan 8.190 nan 0.000 0.451 124 L N -0.447 120.573 121.223 -0.339 0.000 2.017 124 L HA -0.132 4.208 4.340 0.001 0.000 0.208 124 L C 2.189 178.832 176.870 -0.378 0.000 1.073 124 L CA 1.847 56.285 54.840 -0.669 0.000 0.745 124 L CB -0.607 41.068 42.059 -0.640 0.000 0.894 124 L HN 0.202 nan 8.230 nan 0.000 0.432 125 L N -0.996 120.099 121.223 -0.213 0.000 2.017 125 L HA -0.193 4.147 4.340 0.001 0.000 0.208 125 L C 2.639 179.625 176.870 0.194 0.000 1.073 125 L CA 1.237 56.018 54.840 -0.098 0.000 0.745 125 L CB -0.927 40.907 42.059 -0.374 0.000 0.894 125 L HN 0.347 nan 8.230 nan 0.000 0.432 126 A N 0.252 123.113 122.820 0.068 0.000 1.940 126 A HA -0.236 4.084 4.320 0.001 0.000 0.219 126 A C 2.515 180.136 177.584 0.062 0.000 1.176 126 A CA 2.114 54.201 52.037 0.083 0.000 0.631 126 A CB -0.704 18.301 19.000 0.009 0.000 0.814 126 A HN 0.553 nan 8.150 nan 0.000 0.446 127 S N -1.539 114.149 115.700 -0.019 0.000 2.402 127 S HA -0.162 4.308 4.470 0.001 0.000 0.229 127 S C 1.831 176.404 174.600 -0.045 0.000 1.021 127 S CA 1.296 59.499 58.200 0.006 0.000 0.974 127 S CB -0.822 62.426 63.200 0.081 0.000 0.800 127 S HN 0.648 nan 8.310 nan 0.000 0.484 128 Y N 1.708 122.017 120.300 0.014 0.000 2.337 128 Y HA 0.221 4.771 4.550 0.001 0.000 0.293 128 Y C 2.937 178.903 175.900 0.109 0.000 1.123 128 Y CA 0.307 58.391 58.100 -0.027 0.000 1.201 128 Y CB -0.402 38.053 38.460 -0.009 0.000 1.011 128 Y HN 0.394 nan 8.280 nan 0.000 0.545 129 A N -0.187 122.851 122.820 0.364 0.000 1.877 129 A HA -0.159 4.161 4.320 0.001 0.000 0.216 129 A C 2.310 180.017 177.584 0.205 0.000 1.186 129 A CA 1.894 54.117 52.037 0.309 0.000 0.620 129 A CB -1.157 17.991 19.000 0.247 0.000 0.822 129 A HN 0.225 nan 8.150 nan 0.000 0.443 130 V N -0.033 119.963 119.914 0.137 0.000 2.261 130 V HA -0.316 3.805 4.120 0.001 0.000 0.246 130 V C 2.776 178.940 176.094 0.116 0.000 1.047 130 V CA 2.478 64.830 62.300 0.087 0.000 1.015 130 V CB -0.841 30.844 31.823 -0.229 0.000 0.642 130 V HN 0.747 nan 8.190 nan 0.000 0.446 131 Q N 0.734 120.616 119.800 0.137 0.000 2.112 131 Q HA -0.224 4.117 4.340 0.001 0.000 0.206 131 Q C 2.058 178.189 176.000 0.217 0.000 0.987 131 Q CA 2.583 58.572 55.803 0.310 0.000 0.858 131 Q CB -0.655 28.285 28.738 0.337 0.000 0.905 131 Q HN 0.605 nan 8.270 nan 0.000 0.420 132 A N 0.143 123.033 122.820 0.118 0.000 1.969 132 A HA -0.162 4.159 4.320 0.001 0.000 0.218 132 A C 2.068 179.675 177.584 0.039 0.000 1.169 132 A CA 1.651 53.697 52.037 0.014 0.000 0.635 132 A CB -0.507 18.395 19.000 -0.163 0.000 0.810 132 A HN 0.389 nan 8.150 nan 0.000 0.445 133 K N -2.280 118.166 120.400 0.077 0.000 2.166 133 K HA -0.007 4.314 4.320 0.001 0.000 0.201 133 K C 1.199 177.731 176.600 -0.114 0.000 1.052 133 K CA 0.978 57.243 56.287 -0.037 0.000 0.969 133 K CB -0.031 32.418 32.500 -0.085 0.000 0.761 133 K HN 0.554 nan 8.250 nan 0.000 0.459 134 Y N -0.264 120.107 120.300 0.118 0.000 2.462 134 Y HA 0.213 4.763 4.550 0.001 0.000 0.253 134 Y C 1.114 177.172 175.900 0.265 0.000 1.095 134 Y CA 0.368 58.590 58.100 0.203 0.000 1.283 134 Y CB 0.966 39.526 38.460 0.166 0.000 1.138 134 Y HN 0.280 nan 8.280 nan 0.000 0.522 135 G N 0.659 109.680 108.800 0.368 0.000 2.645 135 G HA2 -0.282 3.678 3.960 0.001 0.000 0.239 135 G HA3 -0.282 3.678 3.960 0.001 0.000 0.239 135 G C -0.974 174.158 174.900 0.386 0.000 1.331 135 G CA -0.450 44.835 45.100 0.308 0.000 0.890 135 G HN 0.156 nan 8.290 nan 0.000 0.572 136 D N -0.220 120.337 120.400 0.261 0.000 2.525 136 D HA 0.319 4.959 4.640 0.001 0.000 0.235 136 D C 0.611 177.031 176.300 0.200 0.000 1.137 136 D CA 0.393 54.506 54.000 0.189 0.000 0.868 136 D CB 0.132 41.006 40.800 0.123 0.000 1.180 136 D HN 0.587 nan 8.370 nan 0.000 0.465 137 Y N 2.921 123.100 120.300 -0.201 0.000 2.721 137 Y HA 0.027 4.577 4.550 0.001 0.000 0.329 137 Y C 0.007 175.946 175.900 0.065 0.000 1.211 137 Y CA 0.256 58.219 58.100 -0.230 0.000 1.512 137 Y CB 0.155 38.327 38.460 -0.479 0.000 1.249 137 Y HN 0.228 nan 8.280 nan 0.000 0.549 138 N N 6.030 124.530 118.700 -0.333 0.000 2.448 138 N HA 0.158 4.898 4.740 0.001 0.000 0.279 138 N C 0.176 175.212 175.510 -0.790 0.000 1.025 138 N CA -0.427 52.310 53.050 -0.520 0.000 0.898 138 N CB 1.489 39.732 38.487 -0.406 0.000 1.303 138 N HN 0.803 nan 8.380 nan 0.000 0.495 139 K N 1.577 121.576 120.400 -0.668 0.000 2.147 139 K HA -0.119 4.201 4.320 0.001 0.000 0.205 139 K C 1.331 177.753 176.600 -0.296 0.000 1.049 139 K CA 1.084 57.090 56.287 -0.467 0.000 0.936 139 K CB 0.278 32.658 32.500 -0.199 0.000 0.722 139 K HN 0.625 nan 8.250 nan 0.000 0.446 140 E N 0.709 120.750 120.200 -0.266 0.000 2.072 140 E HA -0.162 4.189 4.350 0.001 0.000 0.191 140 E C 1.862 178.331 176.600 -0.218 0.000 0.985 140 E CA 0.975 57.262 56.400 -0.189 0.000 0.801 140 E CB 0.113 29.722 29.700 -0.152 0.000 0.750 140 E HN 0.252 nan 8.360 nan 0.000 0.452 141 I N -0.226 120.135 120.570 -0.348 0.000 2.339 141 I HA -0.147 4.023 4.170 0.001 0.000 0.245 141 I C 0.772 176.647 176.117 -0.403 0.000 1.096 141 I CA 0.680 61.747 61.300 -0.389 0.000 1.408 141 I CB -0.096 37.573 38.000 -0.552 0.000 1.092 141 I HN 0.073 nan 8.210 nan 0.000 0.423 142 H N 2.014 120.855 119.070 -0.382 0.000 2.768 142 H HA 0.198 4.755 4.556 0.001 0.000 0.219 142 H C -0.210 174.853 175.328 -0.442 0.000 1.898 142 H CA -0.400 55.223 56.048 -0.708 0.000 1.313 142 H CB -0.449 28.570 29.762 -1.239 0.000 1.701 142 H HN 0.137 nan 8.280 nan 0.000 0.534 143 K N 2.454 122.817 120.400 -0.062 0.000 2.440 143 K HA 0.033 4.353 4.320 0.001 0.000 0.270 143 K C -2.152 174.582 176.600 0.223 0.000 0.980 143 K CA -1.580 54.743 56.287 0.061 0.000 0.953 143 K CB 0.099 32.631 32.500 0.053 0.000 0.925 143 K HN 0.270 nan 8.250 nan 0.000 0.497 144 P HA -0.092 nan 4.420 nan 0.000 0.262 144 P C 0.449 177.871 177.300 0.204 0.000 1.182 144 P CA 0.748 63.988 63.100 0.233 0.000 0.761 144 P CB 0.483 32.266 31.700 0.139 0.000 0.795 145 G N 3.087 112.005 108.800 0.197 0.000 2.179 145 G HA2 -0.312 3.649 3.960 0.001 0.000 0.220 145 G HA3 -0.312 3.649 3.960 0.001 0.000 0.220 145 G C 0.531 175.510 174.900 0.131 0.000 0.990 145 G CA 0.216 45.386 45.100 0.116 0.000 0.646 145 G HN 0.624 nan 8.290 nan 0.000 0.517 146 Y N -0.105 120.232 120.300 0.062 0.000 2.497 146 Y HA 0.507 5.058 4.550 0.001 0.000 0.292 146 Y C 1.935 177.848 175.900 0.021 0.000 1.137 146 Y CA 0.992 59.130 58.100 0.064 0.000 1.285 146 Y CB -0.068 38.448 38.460 0.093 0.000 0.991 146 Y HN 0.227 nan 8.280 nan 0.000 0.556 147 L N 0.633 121.552 121.223 -0.507 0.000 2.667 147 L HA 0.392 4.733 4.340 0.001 0.000 0.232 147 L C 2.184 178.973 176.870 -0.135 0.000 1.138 147 L CA 0.252 54.843 54.840 -0.415 0.000 0.921 147 L CB -0.042 41.663 42.059 -0.591 0.000 1.180 147 L HN 0.340 nan 8.230 nan 0.000 0.487 148 A N 0.184 122.971 122.820 -0.055 0.000 2.216 148 A HA -0.134 4.187 4.320 0.001 0.000 0.214 148 A C 1.845 179.440 177.584 0.018 0.000 1.160 148 A CA 1.326 53.361 52.037 -0.003 0.000 0.725 148 A CB -0.349 18.665 19.000 0.023 0.000 0.784 148 A HN 0.419 nan 8.150 nan 0.000 0.472 149 N N -0.252 118.468 118.700 0.033 0.000 2.197 149 N HA 0.076 4.816 4.740 0.001 0.000 0.201 149 N C -0.989 174.546 175.510 0.042 0.000 1.148 149 N CA -0.100 52.976 53.050 0.044 0.000 0.883 149 N CB 0.143 38.670 38.487 0.067 0.000 1.012 149 N HN 0.367 nan 8.380 nan 0.000 0.507 150 D N -0.049 120.374 120.400 0.038 0.000 2.264 150 D HA 0.171 4.812 4.640 0.001 0.000 0.249 150 D C -0.086 176.216 176.300 0.003 0.000 1.070 150 D CA -0.121 53.902 54.000 0.039 0.000 0.912 150 D CB 1.222 42.062 40.800 0.066 0.000 1.193 150 D HN -0.033 nan 8.370 nan 0.000 0.427 151 R N 2.640 123.138 120.500 -0.004 0.000 2.296 151 R HA 0.247 4.587 4.340 0.001 0.000 0.327 151 R C 0.131 176.410 176.300 -0.035 0.000 1.137 151 R CA -0.052 56.032 56.100 -0.027 0.000 1.020 151 R CB -0.056 30.225 30.300 -0.030 0.000 1.110 151 R HN 0.563 nan 8.270 nan 0.000 0.499 152 L N 3.814 125.005 121.223 -0.054 0.000 2.467 152 L HA 0.264 4.605 4.340 0.001 0.000 0.213 152 L C 0.108 176.923 176.870 -0.091 0.000 1.053 152 L CA 0.302 55.109 54.840 -0.055 0.000 0.847 152 L CB 0.309 42.333 42.059 -0.059 0.000 1.075 152 L HN 0.446 nan 8.230 nan 0.000 0.479 153 L N -0.730 120.401 121.223 -0.153 0.000 2.354 153 L HA 0.475 4.816 4.340 0.001 0.000 0.264 153 L C -2.417 174.336 176.870 -0.194 0.000 1.008 153 L CA -1.994 52.712 54.840 -0.224 0.000 0.819 153 L CB 1.697 43.502 42.059 -0.423 0.000 1.339 153 L HN -0.273 nan 8.230 nan 0.000 0.420 154 P HA 0.050 nan 4.420 nan 0.000 0.268 154 P C -0.176 177.035 177.300 -0.148 0.000 1.205 154 P CA -0.224 62.791 63.100 -0.142 0.000 0.771 154 P CB 0.759 32.379 31.700 -0.134 0.000 0.858 155 Q N 2.865 122.606 119.800 -0.099 0.000 2.096 155 Q HA -0.215 4.125 4.340 0.001 0.000 0.204 155 Q C 2.158 178.122 176.000 -0.059 0.000 0.982 155 Q CA 1.777 57.533 55.803 -0.078 0.000 0.850 155 Q CB -0.502 28.206 28.738 -0.050 0.000 0.901 155 Q HN 0.351 nan 8.270 nan 0.000 0.422 156 R N -0.851 119.626 120.500 -0.038 0.000 2.096 156 R HA -0.169 4.172 4.340 0.001 0.000 0.240 156 R C 1.889 178.193 176.300 0.006 0.000 1.139 156 R CA 1.910 58.012 56.100 0.003 0.000 0.952 156 R CB -0.499 29.828 30.300 0.046 0.000 0.854 156 R HN 0.214 nan 8.270 nan 0.000 0.436 157 V N 1.406 121.278 119.914 -0.069 0.000 2.407 157 V HA -0.245 3.876 4.120 0.001 0.000 0.248 157 V C 2.360 178.390 176.094 -0.107 0.000 1.055 157 V CA 1.841 64.071 62.300 -0.116 0.000 1.049 157 V CB -0.386 31.235 31.823 -0.337 0.000 0.662 157 V HN 0.364 nan 8.190 nan 0.000 0.455 158 L N -0.489 120.629 121.223 -0.174 0.000 2.131 158 L HA -0.028 4.312 4.340 0.001 0.000 0.206 158 L C 1.320 178.240 176.870 0.084 0.000 1.087 158 L CA 1.037 55.834 54.840 -0.072 0.000 0.767 158 L CB -0.443 41.538 42.059 -0.131 0.000 0.917 158 L HN 0.338 nan 8.230 nan 0.000 0.441 159 E N 0.363 120.591 120.200 0.046 0.000 2.392 159 E HA 0.050 4.400 4.350 0.001 0.000 0.307 159 E C 0.384 177.032 176.600 0.081 0.000 1.505 159 E CA -0.105 56.331 56.400 0.061 0.000 1.716 159 E CB 0.433 30.151 29.700 0.029 0.000 1.450 159 E HN 0.366 nan 8.360 nan 0.000 0.484 160 Q N -0.650 119.232 119.800 0.137 0.000 1.650 160 Q HA 0.058 4.399 4.340 0.001 0.000 0.145 160 Q C 0.167 176.245 176.000 0.131 0.000 0.480 160 Q CA -0.363 55.518 55.803 0.130 0.000 0.791 160 Q CB 0.709 29.568 28.738 0.202 0.000 0.867 160 Q HN 0.411 nan 8.270 nan 0.000 0.209 161 H N 0.842 120.035 119.070 0.205 0.000 2.654 161 H HA 0.120 4.677 4.556 0.001 0.000 0.376 161 H C 0.086 175.502 175.328 0.146 0.000 1.503 161 H CA 0.585 56.748 56.048 0.190 0.000 1.464 161 H CB 0.765 30.696 29.762 0.282 0.000 1.565 161 H HN 0.122 nan 8.280 nan 0.000 0.614 162 K N 0.793 121.309 120.400 0.193 0.000 2.399 162 K HA 0.221 4.542 4.320 0.001 0.000 0.204 162 K C -0.056 176.555 176.600 0.018 0.000 1.023 162 K CA -0.103 56.237 56.287 0.088 0.000 1.127 162 K CB 0.242 32.763 32.500 0.036 0.000 0.856 162 K HN 0.339 nan 8.250 nan 0.000 0.514 163 L N 2.306 123.494 121.223 -0.058 0.000 2.397 163 L HA 0.077 4.417 4.340 0.001 0.000 0.271 163 L C 0.952 177.741 176.870 -0.134 0.000 1.148 163 L CA -0.143 54.502 54.840 -0.325 0.000 0.825 163 L CB 0.924 42.340 42.059 -1.072 0.000 1.117 163 L HN 0.218 nan 8.230 nan 0.000 0.456 164 T N -0.935 113.549 114.554 -0.117 0.000 2.868 164 T HA 0.110 4.460 4.350 0.001 0.000 0.292 164 T C 1.125 175.891 174.700 0.110 0.000 1.028 164 T CA -0.748 61.363 62.100 0.017 0.000 1.059 164 T CB 0.982 69.849 68.868 -0.002 0.000 0.991 164 T HN 0.759 nan 8.240 nan 0.000 0.531 165 K N 0.753 121.262 120.400 0.182 0.000 2.152 165 K HA -0.223 4.097 4.320 0.001 0.000 0.206 165 K C 1.847 178.536 176.600 0.148 0.000 1.048 165 K CA 1.817 58.238 56.287 0.223 0.000 0.933 165 K CB -0.293 32.286 32.500 0.132 0.000 0.721 165 K HN 0.810 nan 8.250 nan 0.000 0.447 166 E N 0.977 121.222 120.200 0.074 0.000 2.274 166 E HA -0.130 4.220 4.350 0.001 0.000 0.194 166 E C 1.898 178.505 176.600 0.012 0.000 0.996 166 E CA 0.616 57.039 56.400 0.040 0.000 0.840 166 E CB 0.209 29.923 29.700 0.024 0.000 0.772 166 E HN 0.469 nan 8.360 nan 0.000 0.491 167 Q N -1.222 118.556 119.800 -0.037 0.000 2.302 167 Q HA -0.066 4.274 4.340 0.001 0.000 0.202 167 Q C 1.448 177.362 176.000 -0.142 0.000 0.936 167 Q CA 0.669 56.391 55.803 -0.136 0.000 0.886 167 Q CB 0.061 28.647 28.738 -0.252 0.000 0.986 167 Q HN 0.391 nan 8.270 nan 0.000 0.487 168 W N 1.490 122.775 121.300 -0.026 0.000 2.379 168 W HA -0.129 4.531 4.660 0.001 0.000 0.307 168 W C 1.916 178.410 176.519 -0.042 0.000 1.200 168 W CA 0.733 58.058 57.345 -0.034 0.000 1.297 168 W CB 0.125 29.564 29.460 -0.034 0.000 1.140 168 W HN 0.160 nan 8.180 nan 0.000 0.507 169 E N 0.166 120.476 120.200 0.183 0.000 2.160 169 E HA -0.289 4.061 4.350 0.001 0.000 0.195 169 E C 1.762 178.378 176.600 0.026 0.000 0.991 169 E CA 1.689 58.113 56.400 0.040 0.000 0.810 169 E CB -0.178 29.508 29.700 -0.025 0.000 0.742 169 E HN 0.249 nan 8.360 nan 0.000 0.466 170 E N 0.862 121.081 120.200 0.033 0.000 2.051 170 E HA -0.184 4.166 4.350 0.001 0.000 0.192 170 E C 1.933 178.536 176.600 0.005 0.000 0.991 170 E CA 1.213 57.619 56.400 0.010 0.000 0.799 170 E CB 0.156 29.841 29.700 -0.024 0.000 0.748 170 E HN 0.022 nan 8.360 nan 0.000 0.449 171 R N 0.130 120.645 120.500 0.026 0.000 2.081 171 R HA -0.071 4.269 4.340 0.001 0.000 0.235 171 R C 2.564 178.947 176.300 0.137 0.000 1.131 171 R CA 1.378 57.510 56.100 0.054 0.000 0.960 171 R CB -0.757 29.603 30.300 0.101 0.000 0.856 171 R HN 0.370 nan 8.270 nan 0.000 0.436 172 I N 1.127 121.791 120.570 0.157 0.000 2.252 172 I HA -0.281 3.889 4.170 0.001 0.000 0.245 172 I C 2.889 179.085 176.117 0.132 0.000 1.102 172 I CA 1.220 62.614 61.300 0.158 0.000 1.385 172 I CB -0.332 37.710 38.000 0.070 0.000 1.064 172 I HN 0.221 nan 8.210 nan 0.000 0.414 173 Q N 1.049 120.892 119.800 0.070 0.000 2.124 173 Q HA -0.227 4.114 4.340 0.001 0.000 0.202 173 Q C 1.888 177.851 176.000 -0.062 0.000 0.977 173 Q CA 1.568 57.420 55.803 0.080 0.000 0.850 173 Q CB 0.001 28.817 28.738 0.129 0.000 0.901 173 Q HN 0.476 nan 8.270 nan 0.000 0.429 174 N N -0.079 118.572 118.700 -0.083 0.000 2.120 174 N HA -0.163 4.577 4.740 0.001 0.000 0.188 174 N C 1.200 176.569 175.510 -0.235 0.000 1.024 174 N CA 1.334 54.261 53.050 -0.205 0.000 0.852 174 N CB -0.496 37.850 38.487 -0.234 0.000 1.003 174 N HN 0.411 nan 8.380 nan 0.000 0.424 175 W N 1.127 122.324 121.300 -0.171 0.000 2.358 175 W HA -0.099 4.561 4.660 0.001 0.000 0.303 175 W C 2.522 178.794 176.519 -0.412 0.000 1.208 175 W CA 0.972 58.151 57.345 -0.276 0.000 1.274 175 W CB -0.526 28.848 29.460 -0.144 0.000 1.138 175 W HN 0.339 nan 8.180 nan 0.000 0.515 176 H N 0.568 119.639 119.070 0.003 0.000 2.352 176 H HA -0.200 4.356 4.556 0.001 0.000 0.299 176 H C 1.752 177.033 175.328 -0.079 0.000 1.097 176 H CA 1.878 57.953 56.048 0.044 0.000 1.311 176 H CB 0.054 29.851 29.762 0.057 0.000 1.377 176 H HN 0.254 nan 8.280 nan 0.000 0.504 177 E N 0.270 120.266 120.200 -0.339 0.000 2.153 177 E HA -0.169 4.182 4.350 0.001 0.000 0.194 177 E C 1.762 178.251 176.600 -0.186 0.000 0.988 177 E CA 1.012 57.189 56.400 -0.371 0.000 0.811 177 E CB 0.003 29.436 29.700 -0.445 0.000 0.746 177 E HN 0.675 nan 8.360 nan 0.000 0.466 178 E N -0.241 119.817 120.200 -0.238 0.000 2.481 178 E HA -0.042 4.308 4.350 0.001 0.000 0.195 178 E C 0.433 176.977 176.600 -0.093 0.000 1.047 178 E CA 0.220 56.511 56.400 -0.181 0.000 0.867 178 E CB 0.120 29.695 29.700 -0.208 0.000 0.858 178 E HN 0.453 nan 8.360 nan 0.000 0.513 179 H N -0.421 118.725 119.070 0.127 0.000 2.524 179 H HA 0.213 4.769 4.556 0.001 0.000 0.299 179 H C 1.474 176.884 175.328 0.137 0.000 1.074 179 H CA -0.470 55.681 56.048 0.171 0.000 1.115 179 H CB 0.363 30.256 29.762 0.219 0.000 1.522 179 H HN -0.036 nan 8.280 nan 0.000 0.543 180 R N 0.739 121.336 120.500 0.162 0.000 2.154 180 R HA -0.143 4.197 4.340 0.001 0.000 0.236 180 R C 2.066 178.445 176.300 0.131 0.000 1.121 180 R CA 1.767 57.938 56.100 0.119 0.000 0.915 180 R CB -0.618 29.729 30.300 0.079 0.000 0.856 180 R HN 0.490 nan 8.270 nan 0.000 0.431 181 G N 0.091 108.962 108.800 0.119 0.000 2.956 181 G HA2 -0.059 3.902 3.960 0.001 0.000 0.207 181 G HA3 -0.059 3.902 3.960 0.001 0.000 0.207 181 G C 0.469 175.431 174.900 0.103 0.000 1.162 181 G CA -0.315 44.844 45.100 0.099 0.000 0.796 181 G HN 0.222 nan 8.290 nan 0.000 0.527 182 M N 1.575 121.256 119.600 0.136 0.000 2.105 182 M HA 0.407 4.887 4.480 0.001 0.000 0.350 182 M C -0.086 176.268 176.300 0.091 0.000 1.308 182 M CA -0.445 54.926 55.300 0.118 0.000 1.108 182 M CB 0.732 33.431 32.600 0.165 0.000 1.622 182 M HN -0.124 nan 8.290 nan 0.000 0.468 183 L N 4.299 125.552 121.223 0.051 0.000 2.473 183 L HA 0.117 4.458 4.340 0.001 0.000 0.268 183 L C 1.720 178.592 176.870 0.003 0.000 1.215 183 L CA -0.167 54.691 54.840 0.030 0.000 0.823 183 L CB 0.213 42.280 42.059 0.013 0.000 1.099 183 L HN 0.817 nan 8.230 nan 0.000 0.483 184 R N 0.987 121.482 120.500 -0.010 0.000 2.115 184 R HA -0.240 4.100 4.340 0.001 0.000 0.239 184 R C 1.889 178.116 176.300 -0.122 0.000 1.133 184 R CA 2.309 58.373 56.100 -0.061 0.000 0.935 184 R CB -0.163 30.104 30.300 -0.055 0.000 0.853 184 R HN 0.662 nan 8.270 nan 0.000 0.433 185 E N 0.317 120.462 120.200 -0.091 0.000 2.110 185 E HA -0.160 4.191 4.350 0.001 0.000 0.193 185 E C 1.637 178.173 176.600 -0.108 0.000 0.988 185 E CA 1.341 57.682 56.400 -0.099 0.000 0.804 185 E CB -0.222 29.446 29.700 -0.054 0.000 0.745 185 E HN 0.347 nan 8.360 nan 0.000 0.458 186 D N -0.018 120.332 120.400 -0.083 0.000 2.097 186 D HA -0.093 4.547 4.640 0.001 0.000 0.195 186 D C 1.907 178.113 176.300 -0.157 0.000 0.989 186 D CA 1.270 55.216 54.000 -0.091 0.000 0.827 186 D CB -0.340 40.432 40.800 -0.045 0.000 0.966 186 D HN 0.052 nan 8.370 nan 0.000 0.456 187 S N 0.317 115.927 115.700 -0.150 0.000 2.368 187 S HA -0.069 4.402 4.470 0.001 0.000 0.224 187 S C 2.111 176.550 174.600 -0.269 0.000 1.029 187 S CA 0.757 58.846 58.200 -0.185 0.000 0.988 187 S CB -0.102 63.069 63.200 -0.049 0.000 0.838 187 S HN 0.265 nan 8.310 nan 0.000 0.462 188 M N 0.413 119.794 119.600 -0.366 0.000 2.117 188 M HA -0.062 4.418 4.480 0.001 0.000 0.262 188 M C 2.151 178.367 176.300 -0.139 0.000 1.065 188 M CA 1.155 56.149 55.300 -0.510 0.000 1.114 188 M CB -0.453 31.739 32.600 -0.680 0.000 1.361 188 M HN 0.260 nan 8.290 nan 0.000 0.408 189 M N 0.214 119.732 119.600 -0.136 0.000 2.117 189 M HA -0.159 4.321 4.480 0.001 0.000 0.262 189 M C 2.010 178.231 176.300 -0.131 0.000 1.065 189 M CA 1.683 56.929 55.300 -0.088 0.000 1.114 189 M CB -1.242 31.303 32.600 -0.091 0.000 1.361 189 M HN 0.151 nan 8.290 nan 0.000 0.408 190 E N -0.802 119.235 120.200 -0.272 0.000 2.085 190 E HA -0.219 4.132 4.350 0.001 0.000 0.194 190 E C 1.948 178.326 176.600 -0.371 0.000 0.994 190 E CA 1.219 57.344 56.400 -0.458 0.000 0.801 190 E CB -0.833 28.283 29.700 -0.973 0.000 0.743 190 E HN 0.596 nan 8.360 nan 0.000 0.453 191 Y N 1.324 121.419 120.300 -0.342 0.000 2.081 191 Y HA -0.245 4.306 4.550 0.000 0.000 0.280 191 Y C 2.332 178.213 175.900 -0.031 0.000 1.163 191 Y CA 1.767 59.834 58.100 -0.056 0.000 1.135 191 Y CB -0.307 38.281 38.460 0.213 0.000 0.970 191 Y HN -0.041 nan 8.280 nan 0.000 0.498 192 L N -0.194 121.174 121.223 0.243 0.000 2.083 192 L HA -0.241 4.100 4.340 0.001 0.000 0.209 192 L C 2.389 179.200 176.870 -0.099 0.000 1.083 192 L CA 1.603 56.517 54.840 0.123 0.000 0.752 192 L CB -0.511 41.641 42.059 0.155 0.000 0.899 192 L HN 0.152 nan 8.230 nan 0.000 0.433 193 K N 0.224 120.553 120.400 -0.117 0.000 2.103 193 K HA -0.148 4.172 4.320 0.001 0.000 0.207 193 K C 1.960 178.446 176.600 -0.189 0.000 1.048 193 K CA 1.373 57.568 56.287 -0.153 0.000 0.930 193 K CB -0.096 32.322 32.500 -0.136 0.000 0.716 193 K HN 0.246 nan 8.250 nan 0.000 0.444 194 I N -0.059 120.385 120.570 -0.210 0.000 2.406 194 I HA -0.170 4.000 4.170 0.001 0.000 0.249 194 I C 2.296 178.246 176.117 -0.278 0.000 1.122 194 I CA 0.732 61.897 61.300 -0.225 0.000 1.431 194 I CB -0.214 37.647 38.000 -0.232 0.000 1.087 194 I HN 0.124 nan 8.210 nan 0.000 0.424 195 A N 1.178 123.803 122.820 -0.325 0.000 1.902 195 A HA -0.257 4.063 4.320 0.001 0.000 0.217 195 A C 2.296 179.553 177.584 -0.545 0.000 1.181 195 A CA 1.768 53.607 52.037 -0.329 0.000 0.623 195 A CB -0.810 18.093 19.000 -0.161 0.000 0.818 195 A HN 0.632 nan 8.150 nan 0.000 0.443 196 Q N -0.986 118.345 119.800 -0.782 0.000 2.437 196 Q HA -0.143 4.197 4.340 0.001 0.000 0.210 196 Q C 0.200 175.885 176.000 -0.525 0.000 0.972 196 Q CA 1.460 56.510 55.803 -1.254 0.000 0.903 196 Q CB -0.234 28.015 28.738 -0.814 0.000 0.967 196 Q HN 0.505 nan 8.270 nan 0.000 0.486 197 D N 0.608 120.827 120.400 -0.303 0.000 2.360 197 D HA 0.161 4.802 4.640 0.001 0.000 0.210 197 D C 0.142 176.396 176.300 -0.076 0.000 1.047 197 D CA 0.062 53.979 54.000 -0.138 0.000 0.854 197 D CB 0.330 41.063 40.800 -0.111 0.000 0.936 197 D HN 0.256 nan 8.370 nan 0.000 0.514 198 L N 1.288 122.457 121.223 -0.090 0.000 2.416 198 L HA 0.039 4.379 4.340 0.001 0.000 0.272 198 L C 1.598 178.507 176.870 0.065 0.000 1.161 198 L CA -0.271 54.559 54.840 -0.016 0.000 0.845 198 L CB 0.836 42.876 42.059 -0.033 0.000 1.119 198 L HN -0.218 nan 8.230 nan 0.000 0.464 199 E N 1.840 122.090 120.200 0.083 0.000 2.085 199 E HA -0.232 4.119 4.350 0.001 0.000 0.194 199 E C 1.685 178.360 176.600 0.124 0.000 0.994 199 E CA 1.656 58.124 56.400 0.114 0.000 0.801 199 E CB -0.097 29.680 29.700 0.127 0.000 0.743 199 E HN 0.593 nan 8.360 nan 0.000 0.453 200 M N -0.200 119.466 119.600 0.110 0.000 2.558 200 M HA 0.017 4.497 4.480 0.001 0.000 0.255 200 M C 0.232 176.549 176.300 0.029 0.000 1.113 200 M CA 0.053 55.410 55.300 0.096 0.000 1.097 200 M CB 0.122 32.753 32.600 0.052 0.000 1.426 200 M HN 0.103 nan 8.290 nan 0.000 0.488 201 Y N 1.254 121.502 120.300 -0.087 0.000 2.620 201 Y HA 0.266 4.816 4.550 0.001 0.000 0.330 201 Y C 1.125 176.861 175.900 -0.274 0.000 1.186 201 Y CA 0.780 58.778 58.100 -0.169 0.000 1.467 201 Y CB 0.351 38.745 38.460 -0.110 0.000 1.262 201 Y HN 0.434 nan 8.280 nan 0.000 0.550 202 G N 3.942 111.992 108.800 -1.250 0.000 2.198 202 G HA2 -0.233 3.727 3.960 0.001 0.000 0.260 202 G HA3 -0.233 3.727 3.960 0.001 0.000 0.260 202 G C -0.713 173.826 174.900 -0.602 0.000 1.025 202 G CA 0.326 44.598 45.100 -1.381 0.000 0.769 202 G HN 1.439 nan 8.290 nan 0.000 0.507 203 V N -0.790 118.832 119.914 -0.487 0.000 2.525 203 V HA 0.696 4.817 4.120 0.001 0.000 0.299 203 V C -0.220 175.551 176.094 -0.540 0.000 1.034 203 V CA -1.230 60.811 62.300 -0.433 0.000 0.863 203 V CB 1.263 32.803 31.823 -0.471 0.000 0.999 203 V HN 0.308 nan 8.190 nan 0.000 0.423 204 N N 5.970 124.402 118.700 -0.446 0.000 2.422 204 N HA 0.450 5.190 4.740 0.001 0.000 0.264 204 N C -1.409 173.577 175.510 -0.872 0.000 1.063 204 N CA -0.187 52.534 53.050 -0.548 0.000 0.959 204 N CB 0.694 38.971 38.487 -0.349 0.000 1.087 204 N HN 0.716 nan 8.380 nan 0.000 0.483 205 Y N 1.827 121.700 120.300 -0.711 0.000 2.308 205 Y HA 0.428 4.979 4.550 0.001 0.000 0.329 205 Y C -0.324 175.223 175.900 -0.588 0.000 1.111 205 Y CA -0.236 57.525 58.100 -0.566 0.000 1.179 205 Y CB 0.657 38.697 38.460 -0.701 0.000 1.201 205 Y HN 0.391 nan 8.280 nan 0.000 0.483 206 F N 0.717 120.929 119.950 0.438 0.000 2.569 206 F HA 0.315 4.842 4.527 0.000 0.000 0.312 206 F C -0.265 175.766 175.800 0.385 0.000 1.109 206 F CA -1.245 56.972 58.000 0.361 0.000 0.919 206 F CB 1.613 40.691 39.000 0.129 0.000 1.211 206 F HN 0.370 nan 8.300 nan 0.000 0.446 207 E N 4.200 124.631 120.200 0.384 0.000 2.217 207 E HA 0.335 4.686 4.350 0.001 0.000 0.279 207 E C -0.586 176.053 176.600 0.065 0.000 1.068 207 E CA -0.153 56.224 56.400 -0.038 0.000 0.882 207 E CB 0.756 30.374 29.700 -0.136 0.000 1.039 207 E HN 0.487 nan 8.360 nan 0.000 0.418 208 I N -0.325 120.266 120.570 0.034 0.000 2.957 208 I HA 0.569 4.740 4.170 0.001 0.000 0.310 208 I C -0.615 175.564 176.117 0.103 0.000 1.063 208 I CA -1.115 60.265 61.300 0.132 0.000 1.033 208 I CB 1.934 40.035 38.000 0.169 0.000 1.230 208 I HN 0.086 nan 8.210 nan 0.000 0.447 209 K N 1.976 122.498 120.400 0.204 0.000 2.328 209 K HA 0.399 4.719 4.320 0.001 0.000 0.246 209 K C -0.868 175.890 176.600 0.262 0.000 0.955 209 K CA -1.008 55.390 56.287 0.186 0.000 0.817 209 K CB 1.785 34.388 32.500 0.172 0.000 1.208 209 K HN 0.606 nan 8.250 nan 0.000 0.432 210 N N 1.177 119.991 118.700 0.191 0.000 2.364 210 N HA 0.049 4.790 4.740 0.001 0.000 0.264 210 N C 0.654 176.325 175.510 0.267 0.000 1.263 210 N CA 0.177 53.343 53.050 0.194 0.000 0.959 210 N CB 0.922 39.476 38.487 0.112 0.000 1.204 210 N HN 0.465 nan 8.380 nan 0.000 0.550 211 K N 0.118 120.662 120.400 0.241 0.000 2.217 211 K HA 0.005 4.325 4.320 0.001 0.000 0.202 211 K C 1.148 177.773 176.600 0.042 0.000 1.051 211 K CA 0.807 57.197 56.287 0.172 0.000 0.952 211 K CB 0.177 32.776 32.500 0.165 0.000 0.736 211 K HN 0.274 nan 8.250 nan 0.000 0.453 212 K N -0.419 120.010 120.400 0.049 0.000 2.296 212 K HA -0.032 4.289 4.320 0.001 0.000 0.200 212 K C 0.811 177.415 176.600 0.006 0.000 1.048 212 K CA 1.140 57.438 56.287 0.019 0.000 0.966 212 K CB 0.440 32.954 32.500 0.025 0.000 0.754 212 K HN 0.426 nan 8.250 nan 0.000 0.466 213 G N 1.276 110.089 108.800 0.021 0.000 2.138 213 G HA2 -0.188 3.772 3.960 0.001 0.000 0.193 213 G HA3 -0.188 3.772 3.960 0.001 0.000 0.193 213 G C -0.014 174.886 174.900 -0.000 0.000 0.998 213 G CA 0.294 45.396 45.100 0.004 0.000 0.668 213 G HN 0.234 nan 8.290 nan 0.000 0.516 214 T N 1.242 115.806 114.554 0.016 0.000 2.851 214 T HA 0.441 4.791 4.350 0.001 0.000 0.298 214 T C 0.313 175.003 174.700 -0.017 0.000 0.977 214 T CA -0.091 62.008 62.100 -0.001 0.000 1.126 214 T CB 1.671 70.551 68.868 0.021 0.000 0.916 214 T HN 0.384 nan 8.240 nan 0.000 0.529 215 E N 2.468 122.618 120.200 -0.083 0.000 2.324 215 E HA 0.390 4.741 4.350 0.001 0.000 0.271 215 E C -0.442 176.093 176.600 -0.109 0.000 1.028 215 E CA -0.086 56.220 56.400 -0.157 0.000 0.890 215 E CB 0.448 29.936 29.700 -0.354 0.000 1.004 215 E HN 0.455 nan 8.360 nan 0.000 0.431 216 L N 2.264 123.415 121.223 -0.119 0.000 2.359 216 L HA 0.513 4.853 4.340 0.001 0.000 0.256 216 L C -1.038 175.756 176.870 -0.127 0.000 1.026 216 L CA -1.067 53.742 54.840 -0.051 0.000 0.828 216 L CB 1.500 43.601 42.059 0.069 0.000 1.406 216 L HN 0.517 nan 8.230 nan 0.000 0.413 217 W N 2.137 123.564 121.300 0.211 0.000 2.390 217 W HA 0.523 5.183 4.660 0.001 0.000 0.312 217 W C -0.426 176.231 176.519 0.229 0.000 1.123 217 W CA -0.464 57.018 57.345 0.227 0.000 1.202 217 W CB 1.293 30.887 29.460 0.223 0.000 1.251 217 W HN 0.054 nan 8.180 nan 0.000 0.511 218 L N 4.095 125.562 121.223 0.407 0.000 2.282 218 L HA 0.689 5.030 4.340 0.001 0.000 0.288 218 L C 0.057 177.050 176.870 0.204 0.000 1.033 218 L CA -0.031 54.914 54.840 0.175 0.000 0.807 218 L CB 0.613 42.621 42.059 -0.085 0.000 1.209 218 L HN 0.590 nan 8.230 nan 0.000 0.423 219 G N 4.619 113.497 108.800 0.130 0.000 2.379 219 G HA2 0.546 4.506 3.960 0.001 0.000 0.327 219 G HA3 0.546 4.506 3.960 0.001 0.000 0.327 219 G C -1.160 173.715 174.900 -0.042 0.000 1.145 219 G CA -0.320 44.716 45.100 -0.107 0.000 0.905 219 G HN 0.436 nan 8.290 nan 0.000 0.466 220 V N 3.760 123.658 119.914 -0.026 0.000 2.409 220 V HA 0.484 4.604 4.120 0.001 0.000 0.291 220 V C -0.532 175.614 176.094 0.085 0.000 1.020 220 V CA -0.701 61.665 62.300 0.110 0.000 0.848 220 V CB 1.224 33.219 31.823 0.288 0.000 0.990 220 V HN 0.955 nan 8.190 nan 0.000 0.430 221 D N 4.136 124.624 120.400 0.147 0.000 2.614 221 D HA 0.492 5.133 4.640 0.001 0.000 0.264 221 D C 0.870 177.406 176.300 0.393 0.000 1.092 221 D CA -0.168 53.936 54.000 0.173 0.000 1.071 221 D CB 2.486 43.324 40.800 0.063 0.000 1.443 221 D HN 0.388 nan 8.370 nan 0.000 0.528 222 A N -0.184 122.864 122.820 0.380 0.000 1.972 222 A HA -0.085 4.235 4.320 0.001 0.000 0.219 222 A C 1.975 179.937 177.584 0.629 0.000 1.169 222 A CA 1.094 53.424 52.037 0.488 0.000 0.635 222 A CB -0.479 18.764 19.000 0.406 0.000 0.810 222 A HN 0.440 nan 8.150 nan 0.000 0.446 223 L N -2.470 119.014 121.223 0.434 0.000 2.416 223 L HA 0.285 4.625 4.340 0.001 0.000 0.216 223 L C 1.298 178.098 176.870 -0.118 0.000 1.098 223 L CA 1.571 56.625 54.840 0.357 0.000 0.840 223 L CB -1.024 41.169 42.059 0.223 0.000 0.981 223 L HN 0.563 nan 8.230 nan 0.000 0.462 224 G N -1.229 107.340 108.800 -0.386 0.000 2.404 224 G HA2 0.241 4.202 3.960 0.001 0.000 0.253 224 G HA3 0.241 4.202 3.960 0.001 0.000 0.253 224 G C -1.617 172.851 174.900 -0.720 0.000 1.253 224 G CA -0.774 43.590 45.100 -1.227 0.000 0.917 224 G HN -0.094 nan 8.290 nan 0.000 0.480 225 L N 0.505 121.348 121.223 -0.634 0.000 2.334 225 L HA 0.643 4.983 4.340 0.001 0.000 0.273 225 L C -0.486 176.301 176.870 -0.139 0.000 1.013 225 L CA -0.902 53.740 54.840 -0.329 0.000 0.816 225 L CB 2.095 43.907 42.059 -0.411 0.000 1.278 225 L HN 0.598 nan 8.230 nan 0.000 0.431 226 N N 1.681 120.316 118.700 -0.108 0.000 2.357 226 N HA 0.683 5.424 4.740 0.001 0.000 0.284 226 N C -1.408 174.016 175.510 -0.143 0.000 1.236 226 N CA -0.584 52.374 53.050 -0.153 0.000 0.774 226 N CB 2.738 41.050 38.487 -0.293 0.000 1.534 226 N HN 0.392 nan 8.380 nan 0.000 0.478 227 I N 1.807 122.249 120.570 -0.215 0.000 2.433 227 I HA 0.397 4.568 4.170 0.001 0.000 0.292 227 I C -1.117 174.898 176.117 -0.170 0.000 1.001 227 I CA -0.473 60.783 61.300 -0.073 0.000 1.119 227 I CB 0.737 38.748 38.000 0.019 0.000 1.289 227 I HN 0.436 nan 8.210 nan 0.000 0.438 228 Y N 3.155 123.557 120.300 0.168 0.000 2.587 228 Y HA 0.495 5.046 4.550 0.001 0.000 0.337 228 Y C -0.009 176.020 175.900 0.214 0.000 1.065 228 Y CA -1.025 57.196 58.100 0.201 0.000 1.126 228 Y CB 1.062 39.694 38.460 0.285 0.000 1.279 228 Y HN 0.414 nan 8.280 nan 0.000 0.489 229 E N 0.568 120.980 120.200 0.352 0.000 2.249 229 E HA 0.045 4.396 4.350 0.001 0.000 0.280 229 E C -0.530 176.272 176.600 0.337 0.000 1.016 229 E CA -0.547 56.009 56.400 0.260 0.000 0.830 229 E CB 0.479 30.281 29.700 0.169 0.000 1.081 229 E HN 0.508 nan 8.360 nan 0.000 0.395 230 H N 3.704 122.850 119.070 0.127 0.000 4.163 230 H HA -0.068 4.488 4.556 0.001 0.000 0.214 230 H C -0.617 174.822 175.328 0.184 0.000 1.465 230 H CA 1.110 57.215 56.048 0.094 0.000 1.517 230 H CB -0.211 29.430 29.762 -0.201 0.000 1.790 230 H HN 0.649 nan 8.280 nan 0.000 0.743 231 D N 1.256 121.759 120.400 0.170 0.000 2.284 231 D HA -0.069 4.571 4.640 0.001 0.000 0.708 231 D C -0.943 175.370 176.300 0.022 0.000 0.639 231 D CA -0.116 53.936 54.000 0.086 0.000 1.234 231 D CB 0.284 41.153 40.800 0.114 0.000 1.368 231 D HN 0.496 nan 8.370 nan 0.000 0.350 232 D N 0.368 120.802 120.400 0.055 0.000 2.328 232 D HA 0.252 4.893 4.640 0.001 0.000 0.243 232 D C 0.273 176.572 176.300 -0.003 0.000 1.324 232 D CA -0.205 53.796 54.000 0.003 0.000 0.966 232 D CB 0.765 41.600 40.800 0.058 0.000 1.324 232 D HN -0.103 nan 8.370 nan 0.000 0.549 233 K N 1.749 121.974 120.400 -0.292 0.000 2.439 233 K HA 0.028 4.348 4.320 0.001 0.000 0.197 233 K C 1.273 177.663 176.600 -0.350 0.000 1.041 233 K CA 0.467 56.367 56.287 -0.645 0.000 0.970 233 K CB 0.380 32.163 32.500 -1.195 0.000 0.773 233 K HN 0.382 nan 8.250 nan 0.000 0.479 234 L N 0.453 121.615 121.223 -0.101 0.000 2.179 234 L HA -0.052 4.288 4.340 0.001 0.000 0.208 234 L C 1.297 178.293 176.870 0.209 0.000 1.096 234 L CA 1.013 55.877 54.840 0.039 0.000 0.779 234 L CB 0.001 42.050 42.059 -0.017 0.000 0.922 234 L HN 0.076 nan 8.230 nan 0.000 0.443 235 T N -2.163 112.549 114.554 0.263 0.000 2.815 235 T HA 0.529 4.879 4.350 0.001 0.000 0.289 235 T C -2.731 172.043 174.700 0.122 0.000 1.000 235 T CA -2.259 59.956 62.100 0.192 0.000 0.958 235 T CB 1.633 70.552 68.868 0.085 0.000 0.944 235 T HN -0.264 nan 8.240 nan 0.000 0.442 236 P HA 0.288 nan 4.420 nan 0.000 0.269 236 P C 0.455 177.585 177.300 -0.283 0.000 1.209 236 P CA -0.517 62.256 63.100 -0.546 0.000 0.776 236 P CB 0.714 32.165 31.700 -0.415 0.000 0.876 237 K N 1.496 121.721 120.400 -0.292 0.000 2.329 237 K HA 0.293 4.613 4.320 0.001 0.000 0.198 237 K C 0.596 177.095 176.600 -0.169 0.000 1.085 237 K CA 0.759 56.955 56.287 -0.151 0.000 0.961 237 K CB 0.374 32.832 32.500 -0.070 0.000 0.971 237 K HN 0.424 nan 8.250 nan 0.000 0.502 238 I N 0.800 121.238 120.570 -0.219 0.000 2.468 238 I HA 0.273 4.443 4.170 0.001 0.000 0.285 238 I C 0.124 176.007 176.117 -0.390 0.000 1.039 238 I CA -0.918 60.208 61.300 -0.290 0.000 1.074 238 I CB 2.068 39.936 38.000 -0.220 0.000 1.228 238 I HN -0.070 nan 8.210 nan 0.000 0.436 239 G N 4.662 113.178 108.800 -0.473 0.000 2.476 239 G HA2 0.666 4.626 3.960 0.001 0.000 0.286 239 G HA3 0.666 4.626 3.960 0.001 0.000 0.286 239 G C -1.037 173.420 174.900 -0.738 0.000 1.177 239 G CA -0.135 44.704 45.100 -0.435 0.000 0.870 239 G HN 0.430 nan 8.290 nan 0.000 0.528 240 F N 0.950 120.698 119.950 -0.337 0.000 3.050 240 F HA 0.307 4.834 4.527 0.001 0.000 0.382 240 F C -2.310 173.219 175.800 -0.452 0.000 1.246 240 F CA -1.386 56.392 58.000 -0.370 0.000 1.217 240 F CB 2.270 41.008 39.000 -0.436 0.000 1.795 240 F HN 0.195 nan 8.300 nan 0.000 0.622 241 P HA -0.004 nan 4.420 nan 0.000 0.269 241 P C 0.536 177.658 177.300 -0.297 0.000 1.215 241 P CA 0.062 62.995 63.100 -0.279 0.000 0.780 241 P CB 0.710 32.344 31.700 -0.110 0.000 0.898 242 W N 0.878 121.947 121.300 -0.385 0.000 2.421 242 W HA -0.164 4.496 4.660 0.000 0.000 0.270 242 W C 2.375 178.772 176.519 -0.204 0.000 1.233 242 W CA 1.204 58.302 57.345 -0.412 0.000 1.226 242 W CB -0.736 28.118 29.460 -1.009 0.000 1.121 242 W HN 0.365 nan 8.180 nan 0.000 0.579 243 S N 0.060 115.782 115.700 0.037 0.000 2.423 243 S HA -0.172 4.298 4.470 0.001 0.000 0.231 243 S C 1.348 176.027 174.600 0.131 0.000 1.014 243 S CA 1.298 59.591 58.200 0.154 0.000 0.965 243 S CB -0.393 62.918 63.200 0.185 0.000 0.785 243 S HN 0.410 nan 8.310 nan 0.000 0.495 244 E N 0.322 120.578 120.200 0.094 0.000 2.442 244 E HA 0.280 4.631 4.350 0.001 0.000 0.195 244 E C -0.131 176.543 176.600 0.122 0.000 1.030 244 E CA 0.054 56.506 56.400 0.086 0.000 0.869 244 E CB 0.131 29.857 29.700 0.043 0.000 0.857 244 E HN 0.584 nan 8.360 nan 0.000 0.505 245 I N 1.096 121.768 120.570 0.171 0.000 2.353 245 I HA 0.173 4.343 4.170 0.001 0.000 0.293 245 I C 1.301 177.519 176.117 0.168 0.000 0.992 245 I CA -0.172 61.236 61.300 0.180 0.000 1.268 245 I CB 1.523 39.656 38.000 0.222 0.000 1.387 245 I HN -0.091 nan 8.210 nan 0.000 0.478 246 R N 4.067 124.627 120.500 0.100 0.000 2.123 246 R HA 0.201 4.541 4.340 0.001 0.000 0.209 246 R C 0.128 176.429 176.300 0.001 0.000 1.078 246 R CA 0.474 56.609 56.100 0.059 0.000 1.028 246 R CB 0.431 30.765 30.300 0.057 0.000 0.939 246 R HN 0.751 nan 8.270 nan 0.000 0.463 247 N N -0.860 117.848 118.700 0.013 0.000 2.504 247 N HA 0.355 5.096 4.740 0.001 0.000 0.268 247 N C -1.947 173.589 175.510 0.042 0.000 1.184 247 N CA -0.598 52.450 53.050 -0.003 0.000 0.875 247 N CB 1.756 40.245 38.487 0.003 0.000 1.630 247 N HN 0.009 nan 8.380 nan 0.000 0.486 248 I N 1.383 121.985 120.570 0.053 0.000 2.582 248 I HA 0.600 4.770 4.170 0.001 0.000 0.292 248 I C -0.695 175.485 176.117 0.105 0.000 1.066 248 I CA -0.560 60.815 61.300 0.125 0.000 1.053 248 I CB 2.013 40.142 38.000 0.216 0.000 1.241 248 I HN 0.652 nan 8.210 nan 0.000 0.421 249 S N 4.457 120.208 115.700 0.085 0.000 2.625 249 S HA 0.771 5.242 4.470 0.001 0.000 0.271 249 S C -1.106 173.417 174.600 -0.128 0.000 1.161 249 S CA -0.873 57.333 58.200 0.009 0.000 0.820 249 S CB 2.102 65.266 63.200 -0.059 0.000 1.137 249 S HN 0.583 nan 8.310 nan 0.000 0.470 250 F N 0.414 120.059 119.950 -0.508 0.000 2.539 250 F HA 0.614 5.141 4.527 0.000 0.000 0.318 250 F C 0.655 176.196 175.800 -0.433 0.000 1.135 250 F CA -0.994 56.539 58.000 -0.778 0.000 0.915 250 F CB 0.958 38.967 39.000 -1.652 0.000 1.176 250 F HN 0.583 nan 8.300 nan 0.000 0.440 251 N N 1.609 120.082 118.700 -0.378 0.000 2.000 251 N HA -0.222 4.518 4.740 0.001 0.000 0.198 251 N C 0.537 175.838 175.510 -0.349 0.000 1.057 251 N CA 2.203 55.069 53.050 -0.307 0.000 0.858 251 N CB -0.030 38.369 38.487 -0.148 0.000 1.057 251 N HN 0.909 nan 8.380 nan 0.000 0.423 252 D N -1.203 119.105 120.400 -0.153 0.000 2.488 252 D HA 0.076 4.717 4.640 0.001 0.000 0.123 252 D C 0.461 176.874 176.300 0.188 0.000 1.487 252 D CA 0.132 54.117 54.000 -0.025 0.000 1.423 252 D CB 0.131 40.913 40.800 -0.030 0.000 2.171 252 D HN -0.071 nan 8.370 nan 0.000 0.257 253 K N 0.355 120.839 120.400 0.140 0.000 2.355 253 K HA 0.183 4.504 4.320 0.001 0.000 0.198 253 K C 0.756 177.500 176.600 0.241 0.000 1.039 253 K CA -0.126 56.281 56.287 0.200 0.000 1.075 253 K CB 1.567 34.164 32.500 0.162 0.000 0.870 253 K HN -0.121 nan 8.250 nan 0.000 0.540 254 K N 1.164 121.649 120.400 0.142 0.000 2.211 254 K HA 0.214 4.534 4.320 0.001 0.000 0.275 254 K C -1.300 175.180 176.600 -0.200 0.000 1.024 254 K CA -0.300 56.019 56.287 0.052 0.000 0.887 254 K CB 0.510 33.072 32.500 0.103 0.000 1.084 254 K HN -0.221 nan 8.250 nan 0.000 0.463 255 F N 3.205 122.835 119.950 -0.533 0.000 2.443 255 F HA 0.257 4.784 4.527 0.000 0.000 0.335 255 F C -0.003 175.474 175.800 -0.539 0.000 1.104 255 F CA -0.646 56.972 58.000 -0.638 0.000 1.013 255 F CB 1.810 39.966 39.000 -1.406 0.000 1.136 255 F HN 0.193 nan 8.300 nan 0.000 0.470 256 V N 2.853 122.706 119.914 -0.101 0.000 2.444 256 V HA 0.585 4.705 4.120 0.001 0.000 0.294 256 V C -0.518 175.626 176.094 0.084 0.000 1.022 256 V CA -0.848 61.437 62.300 -0.026 0.000 0.850 256 V CB 1.362 33.159 31.823 -0.044 0.000 0.992 256 V HN 0.610 nan 8.190 nan 0.000 0.426 257 I N 4.826 125.488 120.570 0.153 0.000 2.307 257 I HA 0.393 4.563 4.170 0.001 0.000 0.287 257 I C 0.417 176.607 176.117 0.121 0.000 1.054 257 I CA -0.351 61.026 61.300 0.128 0.000 1.218 257 I CB 0.800 38.814 38.000 0.024 0.000 1.398 257 I HN 0.589 nan 8.210 nan 0.000 0.475 258 K N 7.980 128.433 120.400 0.089 0.000 2.297 258 K HA 0.346 4.667 4.320 0.001 0.000 0.286 258 K C -2.397 174.257 176.600 0.090 0.000 1.053 258 K CA -1.482 54.854 56.287 0.081 0.000 0.940 258 K CB 0.836 33.367 32.500 0.051 0.000 1.019 258 K HN 0.250 nan 8.250 nan 0.000 0.475 259 P HA 0.199 nan 4.420 nan 0.000 0.282 259 P C 0.447 177.795 177.300 0.080 0.000 1.259 259 P CA -0.418 62.743 63.100 0.102 0.000 0.826 259 P CB 0.875 32.642 31.700 0.111 0.000 1.064 260 I N 0.286 120.905 120.570 0.082 0.000 2.676 260 I HA -0.152 4.019 4.170 0.001 0.000 0.259 260 I C 1.995 178.146 176.117 0.057 0.000 1.194 260 I CA 1.118 62.461 61.300 0.070 0.000 1.473 260 I CB -0.452 37.596 38.000 0.081 0.000 1.096 260 I HN 0.411 nan 8.210 nan 0.000 0.443 261 D N 1.805 122.239 120.400 0.056 0.000 2.221 261 D HA -0.275 4.366 4.640 0.001 0.000 0.204 261 D C 1.941 178.266 176.300 0.042 0.000 0.982 261 D CA 2.048 56.075 54.000 0.046 0.000 0.857 261 D CB 0.286 41.114 40.800 0.046 0.000 0.934 261 D HN 0.320 nan 8.370 nan 0.000 0.475 262 K N -1.409 119.018 120.400 0.045 0.000 4.104 262 K HA -0.365 3.955 4.320 0.001 0.000 0.367 262 K C 1.869 178.490 176.600 0.036 0.000 0.615 262 K CA 3.073 59.384 56.287 0.039 0.000 1.598 262 K CB -2.685 29.834 32.500 0.031 0.000 1.261 262 K HN 0.598 nan 8.250 nan 0.000 0.503 263 K N 0.359 120.779 120.400 0.034 0.000 2.426 263 K HA 0.770 5.091 4.320 0.001 0.000 0.193 263 K C 1.517 178.139 176.600 0.036 0.000 1.028 263 K CA 1.400 57.705 56.287 0.031 0.000 1.047 263 K CB -0.362 32.153 32.500 0.025 0.000 0.821 263 K HN 1.947 nan 8.250 nan 0.000 0.513 264 A N 2.107 124.954 122.820 0.045 0.000 2.293 264 A HA 0.656 4.976 4.320 0.001 0.000 0.302 264 A C -2.515 175.110 177.584 0.068 0.000 1.119 264 A CA -1.569 50.502 52.037 0.056 0.000 0.823 264 A CB 0.534 19.571 19.000 0.062 0.000 1.097 264 A HN 0.285 nan 8.150 nan 0.000 0.491 265 P HA 0.317 nan 4.420 nan 0.000 0.279 265 P C -0.974 176.396 177.300 0.117 0.000 1.252 265 P CA -0.474 62.675 63.100 0.081 0.000 0.811 265 P CB 0.546 32.290 31.700 0.073 0.000 1.035 266 D N 0.279 120.738 120.400 0.099 0.000 2.368 266 D HA 0.145 4.785 4.640 0.001 0.000 0.240 266 D C -0.545 175.864 176.300 0.181 0.000 1.169 266 D CA 0.499 54.573 54.000 0.123 0.000 0.906 266 D CB 0.035 40.875 40.800 0.066 0.000 1.187 266 D HN 0.256 nan 8.370 nan 0.000 0.435 267 F N 0.745 120.728 119.950 0.055 0.000 2.458 267 F HA 0.432 4.959 4.527 0.001 0.000 0.336 267 F C -0.884 174.926 175.800 0.017 0.000 1.114 267 F CA -0.618 57.422 58.000 0.067 0.000 0.987 267 F CB 1.116 40.170 39.000 0.091 0.000 1.130 267 F HN -0.023 nan 8.300 nan 0.000 0.458 268 V N 7.461 127.017 119.914 -0.597 0.000 2.540 268 V HA 0.537 4.657 4.120 0.001 0.000 0.302 268 V C -0.768 174.922 176.094 -0.672 0.000 1.035 268 V CA -0.691 61.303 62.300 -0.511 0.000 0.873 268 V CB 1.410 32.995 31.823 -0.396 0.000 0.992 268 V HN 0.656 nan 8.190 nan 0.000 0.428 269 F N 2.891 122.489 119.950 -0.586 0.000 2.643 269 F HA 0.861 5.388 4.527 0.000 0.000 0.314 269 F C -1.676 173.773 175.800 -0.586 0.000 1.096 269 F CA -1.582 56.090 58.000 -0.548 0.000 0.953 269 F CB 1.562 40.500 39.000 -0.103 0.000 1.345 269 F HN 0.351 nan 8.300 nan 0.000 0.468 270 Y N 0.933 121.381 120.300 0.247 0.000 2.393 270 Y HA 0.788 5.338 4.550 0.001 0.000 0.341 270 Y C -0.212 175.832 175.900 0.240 0.000 0.988 270 Y CA -1.223 56.972 58.100 0.158 0.000 1.078 270 Y CB 2.196 40.707 38.460 0.084 0.000 1.203 270 Y HN 0.976 nan 8.280 nan 0.000 0.453 271 A N 4.228 127.266 122.820 0.363 0.000 2.375 271 A HA 0.593 4.914 4.320 0.001 0.000 0.295 271 A C -2.500 175.208 177.584 0.208 0.000 1.066 271 A CA -1.791 50.412 52.037 0.277 0.000 0.722 271 A CB 1.463 20.624 19.000 0.267 0.000 1.206 271 A HN 0.509 nan 8.150 nan 0.000 0.435 272 P HA -0.071 nan 4.420 nan 0.000 0.215 272 P C 0.052 177.402 177.300 0.084 0.000 1.157 272 P CA 1.132 64.292 63.100 0.101 0.000 0.863 272 P CB 0.192 31.936 31.700 0.073 0.000 0.787 273 R N -0.344 120.195 120.500 0.066 0.000 2.474 273 R HA 0.252 4.592 4.340 0.001 0.000 0.295 273 R C 1.104 177.416 176.300 0.021 0.000 0.980 273 R CA -0.724 55.395 56.100 0.032 0.000 0.934 273 R CB 0.623 30.923 30.300 -0.000 0.000 1.101 273 R HN 0.012 nan 8.270 nan 0.000 0.469 274 L N 2.683 123.923 121.223 0.028 0.000 1.994 274 L HA -0.140 4.200 4.340 0.001 0.000 0.208 274 L C 2.079 178.948 176.870 -0.001 0.000 1.071 274 L CA 1.779 56.653 54.840 0.056 0.000 0.745 274 L CB -0.157 41.948 42.059 0.077 0.000 0.892 274 L HN 0.426 nan 8.230 nan 0.000 0.431 275 R N 0.200 120.674 120.500 -0.043 0.000 2.083 275 R HA -0.129 4.212 4.340 0.001 0.000 0.237 275 R C 2.325 178.584 176.300 -0.068 0.000 1.137 275 R CA 2.187 58.247 56.100 -0.067 0.000 0.951 275 R CB -1.155 29.045 30.300 -0.166 0.000 0.851 275 R HN 0.507 nan 8.270 nan 0.000 0.434 276 I N 1.343 121.865 120.570 -0.080 0.000 2.286 276 I HA -0.275 3.895 4.170 0.001 0.000 0.248 276 I C 1.650 177.644 176.117 -0.205 0.000 1.115 276 I CA 1.163 62.416 61.300 -0.079 0.000 1.392 276 I CB -0.351 37.644 38.000 -0.008 0.000 1.065 276 I HN 0.114 nan 8.210 nan 0.000 0.418 277 N N 1.013 119.586 118.700 -0.212 0.000 2.142 277 N HA -0.135 4.605 4.740 0.001 0.000 0.186 277 N C 1.706 176.925 175.510 -0.485 0.000 1.023 277 N CA 1.094 53.920 53.050 -0.373 0.000 0.852 277 N CB -0.205 37.906 38.487 -0.627 0.000 0.998 277 N HN 0.312 nan 8.380 nan 0.000 0.424 278 K N 0.511 120.733 120.400 -0.297 0.000 2.097 278 K HA -0.108 4.212 4.320 0.001 0.000 0.206 278 K C 2.054 178.635 176.600 -0.032 0.000 1.049 278 K CA 0.791 57.031 56.287 -0.077 0.000 0.933 278 K CB -0.060 32.477 32.500 0.062 0.000 0.717 278 K HN 0.026 nan 8.250 nan 0.000 0.442 279 R N 1.727 122.198 120.500 -0.048 0.000 2.083 279 R HA -0.105 4.235 4.340 0.001 0.000 0.237 279 R C 2.031 178.281 176.300 -0.083 0.000 1.137 279 R CA 1.389 57.491 56.100 0.003 0.000 0.951 279 R CB -0.547 29.789 30.300 0.060 0.000 0.851 279 R HN 0.153 nan 8.270 nan 0.000 0.434 280 I N 0.033 120.410 120.570 -0.321 0.000 2.179 280 I HA -0.255 3.916 4.170 0.001 0.000 0.242 280 I C 2.143 178.249 176.117 -0.018 0.000 1.088 280 I CA 0.974 62.050 61.300 -0.373 0.000 1.357 280 I CB -0.410 37.190 38.000 -0.667 0.000 1.051 280 I HN 0.186 nan 8.210 nan 0.000 0.409 281 L N 1.142 122.405 121.223 0.067 0.000 2.042 281 L HA -0.212 4.128 4.340 0.001 0.000 0.210 281 L C 2.567 179.515 176.870 0.130 0.000 1.076 281 L CA 2.160 57.101 54.840 0.167 0.000 0.749 281 L CB -0.712 41.455 42.059 0.181 0.000 0.893 281 L HN 0.228 nan 8.230 nan 0.000 0.432 282 A N -0.913 121.967 122.820 0.100 0.000 1.902 282 A HA -0.158 4.162 4.320 0.001 0.000 0.217 282 A C 2.242 179.941 177.584 0.192 0.000 1.181 282 A CA 1.937 54.041 52.037 0.112 0.000 0.623 282 A CB -0.797 18.249 19.000 0.076 0.000 0.818 282 A HN 0.477 nan 8.150 nan 0.000 0.443 283 L N -1.027 120.312 121.223 0.194 0.000 2.072 283 L HA -0.195 4.145 4.340 0.001 0.000 0.205 283 L C 2.722 179.815 176.870 0.372 0.000 1.079 283 L CA 1.004 56.043 54.840 0.331 0.000 0.752 283 L CB -0.623 41.584 42.059 0.245 0.000 0.906 283 L HN 0.478 nan 8.230 nan 0.000 0.436 284 C N -0.339 119.132 119.300 0.286 0.000 2.413 284 C HA -0.231 4.229 4.460 0.001 0.000 0.277 284 C C 2.926 177.888 174.990 -0.046 0.000 1.228 284 C CA 1.003 60.205 59.018 0.308 0.000 1.731 284 C CB -0.650 27.301 27.740 0.352 0.000 2.042 284 C HN 0.474 nan 8.230 nan 0.000 0.468 285 M N 0.622 120.214 119.600 -0.013 0.000 2.065 285 M HA -0.097 4.384 4.480 0.001 0.000 0.259 285 M C 2.443 178.611 176.300 -0.219 0.000 1.069 285 M CA 2.292 57.523 55.300 -0.116 0.000 1.110 285 M CB -1.116 31.456 32.600 -0.047 0.000 1.328 285 M HN 0.634 nan 8.290 nan 0.000 0.405 286 G N 0.421 109.099 108.800 -0.204 0.000 2.433 286 G HA2 -0.228 3.732 3.960 0.001 0.000 0.216 286 G HA3 -0.228 3.732 3.960 0.001 0.000 0.216 286 G C 1.353 175.828 174.900 -0.707 0.000 1.186 286 G CA 0.911 45.602 45.100 -0.682 0.000 0.779 286 G HN 0.411 nan 8.290 nan 0.000 0.543 287 N N 0.119 118.639 118.700 -0.301 0.000 2.104 287 N HA -0.144 4.596 4.740 0.001 0.000 0.190 287 N C 1.920 177.029 175.510 -0.669 0.000 1.024 287 N CA 1.529 54.465 53.050 -0.189 0.000 0.853 287 N CB -0.387 38.246 38.487 0.244 0.000 1.008 287 N HN 0.552 nan 8.380 nan 0.000 0.424 288 H N 1.124 119.435 119.070 -1.264 0.000 2.293 288 H HA -0.055 4.501 4.556 0.001 0.000 0.300 288 H C 2.120 177.119 175.328 -0.549 0.000 1.082 288 H CA 2.040 57.300 56.048 -1.313 0.000 1.308 288 H CB -0.056 29.027 29.762 -1.132 0.000 1.375 288 H HN 0.253 nan 8.280 nan 0.000 0.495 289 E N 0.005 120.006 120.200 -0.333 0.000 2.049 289 E HA -0.196 4.155 4.350 0.001 0.000 0.198 289 E C 2.214 178.636 176.600 -0.297 0.000 1.007 289 E CA 1.653 57.899 56.400 -0.257 0.000 0.809 289 E CB -0.123 29.421 29.700 -0.260 0.000 0.749 289 E HN 0.545 nan 8.360 nan 0.000 0.450 290 L N -0.220 120.801 121.223 -0.337 0.000 2.141 290 L HA -0.149 4.191 4.340 0.001 0.000 0.209 290 L C 2.441 179.204 176.870 -0.178 0.000 1.094 290 L CA 0.903 55.568 54.840 -0.291 0.000 0.763 290 L CB -0.506 41.381 42.059 -0.286 0.000 0.908 290 L HN 0.284 nan 8.230 nan 0.000 0.437 291 Y N 0.624 120.746 120.300 -0.297 0.000 2.128 291 Y HA -0.316 4.234 4.550 0.001 0.000 0.284 291 Y C 2.725 178.497 175.900 -0.213 0.000 1.154 291 Y CA 1.705 59.680 58.100 -0.208 0.000 1.149 291 Y CB 0.036 38.340 38.460 -0.260 0.000 0.976 291 Y HN 0.026 nan 8.280 nan 0.000 0.505 292 M N 0.015 119.550 119.600 -0.108 0.000 2.059 292 M HA -0.227 4.254 4.480 0.001 0.000 0.259 292 M C 2.177 178.378 176.300 -0.164 0.000 1.072 292 M CA 1.860 57.081 55.300 -0.132 0.000 1.117 292 M CB -1.186 31.319 32.600 -0.159 0.000 1.320 292 M HN 0.263 nan 8.290 nan 0.000 0.408 293 R N -0.225 120.158 120.500 -0.196 0.000 2.159 293 R HA -0.117 4.224 4.340 0.001 0.000 0.237 293 R C 2.287 178.463 176.300 -0.206 0.000 1.131 293 R CA 1.051 57.023 56.100 -0.213 0.000 0.982 293 R CB -0.327 29.801 30.300 -0.286 0.000 0.868 293 R HN 0.441 nan 8.270 nan 0.000 0.453 294 R N 0.131 120.506 120.500 -0.209 0.000 2.115 294 R HA -0.050 4.291 4.340 0.001 0.000 0.226 294 R C 1.633 177.833 176.300 -0.167 0.000 1.100 294 R CA 1.151 57.142 56.100 -0.182 0.000 0.980 294 R CB 0.051 30.238 30.300 -0.189 0.000 0.875 294 R HN 0.159 nan 8.270 nan 0.000 0.445 295 R N -0.274 120.116 120.500 -0.183 0.000 2.397 295 R HA 0.116 4.456 4.340 0.001 0.000 0.241 295 R C 0.728 176.967 176.300 -0.100 0.000 0.914 295 R CA 0.154 56.169 56.100 -0.143 0.000 1.071 295 R CB 0.667 30.867 30.300 -0.168 0.000 1.116 295 R HN -0.011 nan 8.270 nan 0.000 0.524 296 K N 0.000 120.336 120.400 -0.106 0.000 2.780 296 K HA 0.000 4.320 4.320 0.001 0.000 0.191 296 K CA 0.000 56.237 56.287 -0.084 0.000 0.838 296 K CB 0.000 32.446 32.500 -0.090 0.000 1.064 296 K HN 0.000 nan 8.250 nan 0.000 0.543