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 1v3v_1_B DATA FIRST_RESID 2 DATA SEQUENCE VKAKSWTLKK HFQGKPTQSD FELKTVELPP LKNGEVLLEA LFLSVDPYMR DATA SEQUENCE IASKRLKEGA VMMGQQVARV VESKNSAFPA GSIVLAQSGW TTHFISDGKG DATA SEQUENCE LEKLLTEWPD KLPLSLALGT IGMPGLTAYF GLLEVcGVKG GETVLVSAAA DATA SEQUENCE GAVGSVVGQI AKLKGCKVVG AAGSDEKIAY LKQIGFDAAF NYKTVNSLEE DATA SEQUENCE ALKKASPDGY DcYFDNVGGE FLNTVLSQMK DFGKIAICGA ISVYNRMDQL DATA SEQUENCE PPGPSPESII YKQLRIEGFI VYRWQGDVRE KALRDLMKWV LEGKIQYHEH DATA SEQUENCE VTKGFENMPA AFIEMLNGAN LGKAVVTA 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.956 176.094 -0.230 0.000 1.182 2 V CA 0.000 62.153 62.300 -0.245 0.000 1.235 2 V CB 0.000 31.670 31.823 -0.254 0.000 1.184 3 K N 3.242 123.501 120.400 -0.236 0.000 2.334 3 K HA 0.786 5.106 4.320 0.000 0.000 0.265 3 K C 0.168 176.691 176.600 -0.127 0.000 1.039 3 K CA -0.277 55.922 56.287 -0.147 0.000 0.920 3 K CB 2.159 34.603 32.500 -0.094 0.000 1.160 3 K HN 0.863 nan 8.250 nan 0.000 0.451 4 A N 4.041 126.821 122.820 -0.068 0.000 2.328 4 A HA 0.254 4.574 4.320 0.000 0.000 0.284 4 A C -0.393 177.183 177.584 -0.013 0.000 1.160 4 A CA -0.362 51.699 52.037 0.039 0.000 0.818 4 A CB 0.318 19.364 19.000 0.076 0.000 1.087 4 A HN 0.635 nan 8.150 nan 0.000 0.504 5 K N 1.472 121.823 120.400 -0.081 0.000 2.159 5 K HA 0.565 4.885 4.320 0.000 0.000 0.266 5 K C -0.392 176.166 176.600 -0.069 0.000 0.975 5 K CA -0.232 55.990 56.287 -0.109 0.000 0.865 5 K CB 1.576 33.985 32.500 -0.152 0.000 1.087 5 K HN 0.819 nan 8.250 nan 0.000 0.446 6 S N 1.080 116.823 115.700 0.072 0.000 2.540 6 S HA 0.440 4.910 4.470 0.000 0.000 0.275 6 S C -1.435 173.272 174.600 0.178 0.000 1.123 6 S CA -1.045 57.307 58.200 0.253 0.000 0.907 6 S CB 0.652 63.958 63.200 0.176 0.000 1.081 6 S HN 0.573 nan 8.310 nan 0.000 0.476 7 W N 2.443 123.989 121.300 0.410 0.000 2.331 7 W HA 0.508 5.168 4.660 0.000 0.000 0.306 7 W C 0.781 177.361 176.519 0.101 0.000 1.162 7 W CA -0.184 57.313 57.345 0.254 0.000 1.232 7 W CB 1.780 31.443 29.460 0.339 0.000 1.235 7 W HN 0.890 nan 8.180 nan 0.000 0.479 8 T N 0.973 115.729 114.554 0.335 0.000 2.950 8 T HA 0.539 4.889 4.350 0.000 0.000 0.288 8 T C -0.995 173.727 174.700 0.036 0.000 1.035 8 T CA -1.067 61.097 62.100 0.107 0.000 1.028 8 T CB 1.544 70.441 68.868 0.048 0.000 1.109 8 T HN 0.246 nan 8.240 nan 0.000 0.514 9 L N 2.020 123.137 121.223 -0.176 0.000 2.312 9 L HA 0.438 4.778 4.340 0.000 0.000 0.287 9 L C 1.349 178.036 176.870 -0.304 0.000 1.091 9 L CA 0.030 54.642 54.840 -0.381 0.000 0.846 9 L CB 0.132 41.850 42.059 -0.568 0.000 1.219 9 L HN 0.918 nan 8.230 nan 0.000 0.439 10 K N 3.706 123.974 120.400 -0.220 0.000 2.062 10 K HA -0.006 4.314 4.320 0.000 0.000 0.205 10 K C 0.186 176.667 176.600 -0.198 0.000 1.051 10 K CA 0.917 57.122 56.287 -0.136 0.000 0.941 10 K CB 0.281 32.765 32.500 -0.027 0.000 0.719 10 K HN 0.594 nan 8.250 nan 0.000 0.440 11 K N 0.450 120.682 120.400 -0.280 0.000 2.513 11 K HA 0.120 4.440 4.320 0.000 0.000 0.251 11 K C -1.373 174.988 176.600 -0.399 0.000 0.939 11 K CA -0.741 55.395 56.287 -0.251 0.000 0.793 11 K CB 1.042 33.480 32.500 -0.103 0.000 1.241 11 K HN 0.100 nan 8.250 nan 0.000 0.431 12 H N 3.082 121.955 119.070 -0.327 0.000 3.064 12 H HA -0.058 4.498 4.556 0.000 0.000 0.329 12 H C -0.030 175.123 175.328 -0.292 0.000 1.020 12 H CA 1.027 56.818 56.048 -0.429 0.000 1.402 12 H CB 0.127 29.741 29.762 -0.247 0.000 1.379 12 H HN 0.281 nan 8.280 nan 0.000 0.594 13 F N 1.371 121.338 119.950 0.029 0.000 2.518 13 F HA 0.087 4.614 4.527 0.000 0.000 0.359 13 F C 1.020 176.842 175.800 0.037 0.000 1.118 13 F CA 0.071 58.079 58.000 0.012 0.000 1.287 13 F CB 0.267 39.285 39.000 0.031 0.000 1.132 13 F HN 0.333 nan 8.300 nan 0.000 0.587 14 Q N 1.663 121.597 119.800 0.223 0.000 2.347 14 Q HA 0.500 4.840 4.340 0.000 0.000 0.265 14 Q C 0.531 176.597 176.000 0.110 0.000 1.024 14 Q CA -0.185 55.695 55.803 0.130 0.000 0.731 14 Q CB 1.914 30.704 28.738 0.086 0.000 1.245 14 Q HN 0.980 nan 8.270 nan 0.000 0.472 15 G N 2.985 111.844 108.800 0.098 0.000 2.531 15 G HA2 -0.313 3.647 3.960 0.000 0.000 0.274 15 G HA3 -0.313 3.647 3.960 0.000 0.000 0.274 15 G C -0.568 174.359 174.900 0.046 0.000 1.159 15 G CA -0.542 44.597 45.100 0.065 0.000 0.969 15 G HN 0.500 nan 8.290 nan 0.000 0.554 16 K N 2.839 123.245 120.400 0.010 0.000 2.368 16 K HA 0.380 4.700 4.320 0.000 0.000 0.282 16 K C -2.052 174.514 176.600 -0.056 0.000 1.035 16 K CA -0.818 55.441 56.287 -0.046 0.000 0.973 16 K CB 1.027 33.499 32.500 -0.047 0.000 0.957 16 K HN 0.345 nan 8.250 nan 0.000 0.474 17 P HA 0.010 nan 4.420 nan 0.000 0.275 17 P C -0.501 176.794 177.300 -0.009 0.000 1.228 17 P CA -0.271 62.699 63.100 -0.217 0.000 0.786 17 P CB 1.058 32.217 31.700 -0.903 0.000 0.927 18 T N -1.847 112.790 114.554 0.140 0.000 2.907 18 T HA 0.217 4.567 4.350 0.000 0.000 0.290 18 T C 1.144 176.029 174.700 0.307 0.000 1.066 18 T CA -0.426 61.769 62.100 0.158 0.000 1.012 18 T CB 1.569 70.500 68.868 0.106 0.000 1.184 18 T HN 0.187 nan 8.240 nan 0.000 0.522 19 Q N 1.234 121.160 119.800 0.209 0.000 2.112 19 Q HA -0.133 4.207 4.340 0.000 0.000 0.206 19 Q C 2.270 178.461 176.000 0.319 0.000 0.987 19 Q CA 2.806 58.744 55.803 0.225 0.000 0.858 19 Q CB -0.935 27.858 28.738 0.093 0.000 0.905 19 Q HN 0.882 nan 8.270 nan 0.000 0.420 20 S N -0.662 115.169 115.700 0.219 0.000 2.500 20 S HA -0.115 4.355 4.470 0.000 0.000 0.239 20 S C 1.062 175.759 174.600 0.161 0.000 0.989 20 S CA 1.088 59.397 58.200 0.181 0.000 0.951 20 S CB -0.224 63.047 63.200 0.118 0.000 0.759 20 S HN 0.366 nan 8.310 nan 0.000 0.523 21 D N 0.588 121.085 120.400 0.162 0.000 2.347 21 D HA 0.190 4.830 4.640 0.000 0.000 0.215 21 D C -0.237 175.929 176.300 -0.223 0.000 0.976 21 D CA 0.466 54.437 54.000 -0.048 0.000 0.884 21 D CB -0.077 40.705 40.800 -0.030 0.000 0.915 21 D HN 0.463 nan 8.370 nan 0.000 0.526 22 F N 0.389 120.432 119.950 0.155 0.000 2.458 22 F HA 0.381 4.908 4.527 0.000 0.000 0.330 22 F C 0.559 176.576 175.800 0.361 0.000 1.082 22 F CA -1.008 57.116 58.000 0.207 0.000 0.995 22 F CB 1.777 40.823 39.000 0.076 0.000 1.170 22 F HN -0.385 nan 8.300 nan 0.000 0.478 23 E N 2.784 123.340 120.200 0.593 0.000 2.260 23 E HA 0.274 4.624 4.350 0.000 0.000 0.266 23 E C -1.797 174.921 176.600 0.196 0.000 0.887 23 E CA -0.785 55.844 56.400 0.382 0.000 0.777 23 E CB 1.594 31.395 29.700 0.168 0.000 1.205 23 E HN 0.540 nan 8.360 nan 0.000 0.414 24 L N 4.251 125.363 121.223 -0.185 0.000 2.367 24 L HA 0.378 4.718 4.340 0.000 0.000 0.275 24 L C -0.957 175.773 176.870 -0.234 0.000 1.129 24 L CA 0.316 54.776 54.840 -0.633 0.000 0.839 24 L CB 0.473 41.962 42.059 -0.951 0.000 1.133 24 L HN 0.605 nan 8.230 nan 0.000 0.453 25 K N 3.363 123.661 120.400 -0.170 0.000 2.375 25 K HA 0.532 4.852 4.320 0.000 0.000 0.249 25 K C -0.805 175.756 176.600 -0.065 0.000 0.942 25 K CA -0.592 55.650 56.287 -0.074 0.000 0.806 25 K CB 2.214 34.699 32.500 -0.024 0.000 1.227 25 K HN 0.539 nan 8.250 nan 0.000 0.430 26 T N 0.987 115.512 114.554 -0.048 0.000 2.812 26 T HA 0.547 4.898 4.350 0.000 0.000 0.282 26 T C -0.684 173.998 174.700 -0.030 0.000 0.990 26 T CA -0.617 61.458 62.100 -0.041 0.000 0.960 26 T CB 1.408 70.249 68.868 -0.044 0.000 0.948 26 T HN 0.173 nan 8.240 nan 0.000 0.438 27 V N 2.373 122.270 119.914 -0.027 0.000 2.760 27 V HA 0.432 4.553 4.120 0.000 0.000 0.309 27 V C -0.154 175.917 176.094 -0.038 0.000 1.077 27 V CA -1.090 61.194 62.300 -0.025 0.000 0.910 27 V CB 2.165 33.981 31.823 -0.012 0.000 1.008 27 V HN 0.902 nan 8.190 nan 0.000 0.424 28 E N 3.630 123.804 120.200 -0.042 0.000 2.223 28 E HA 0.416 4.766 4.350 0.000 0.000 0.282 28 E C -0.918 175.649 176.600 -0.054 0.000 1.046 28 E CA -0.452 55.914 56.400 -0.056 0.000 0.857 28 E CB 0.814 30.484 29.700 -0.050 0.000 1.055 28 E HN 0.558 nan 8.360 nan 0.000 0.409 29 L N 6.769 127.951 121.223 -0.069 0.000 2.397 29 L HA 0.302 4.642 4.340 0.000 0.000 0.271 29 L C -1.520 175.312 176.870 -0.063 0.000 1.148 29 L CA -1.714 53.087 54.840 -0.065 0.000 0.825 29 L CB 0.266 42.279 42.059 -0.076 0.000 1.117 29 L HN 0.566 nan 8.230 nan 0.000 0.456 30 P HA 0.311 nan 4.420 nan 0.000 0.274 30 P C -2.607 174.659 177.300 -0.058 0.000 1.256 30 P CA -1.292 61.776 63.100 -0.053 0.000 0.795 30 P CB -0.225 31.444 31.700 -0.051 0.000 1.038 31 P HA 0.172 nan 4.420 nan 0.000 0.270 31 P C -0.200 177.070 177.300 -0.051 0.000 1.223 31 P CA -0.079 62.993 63.100 -0.047 0.000 0.785 31 P CB 0.301 31.978 31.700 -0.037 0.000 0.923 32 L N 1.518 122.713 121.223 -0.047 0.000 2.397 32 L HA 0.212 4.552 4.340 0.000 0.000 0.271 32 L C 0.963 177.810 176.870 -0.038 0.000 1.148 32 L CA -0.032 54.779 54.840 -0.049 0.000 0.825 32 L CB 0.181 42.216 42.059 -0.040 0.000 1.117 32 L HN 0.307 nan 8.230 nan 0.000 0.456 33 K N 1.796 122.172 120.400 -0.040 0.000 2.106 33 K HA 0.288 4.608 4.320 0.000 0.000 0.246 33 K C -0.432 176.156 176.600 -0.020 0.000 0.987 33 K CA -1.082 55.187 56.287 -0.030 0.000 0.904 33 K CB 0.802 33.283 32.500 -0.032 0.000 1.071 33 K HN 0.433 nan 8.250 nan 0.000 0.453 34 N N 0.640 119.333 118.700 -0.013 0.000 2.356 34 N HA -0.025 4.715 4.740 0.000 0.000 0.252 34 N C 0.981 176.492 175.510 0.002 0.000 1.241 34 N CA 1.426 54.474 53.050 -0.003 0.000 0.861 34 N CB 0.684 39.170 38.487 -0.002 0.000 1.075 34 N HN 0.897 nan 8.380 nan 0.000 0.461 35 G N 1.151 109.960 108.800 0.014 0.000 2.195 35 G HA2 -0.249 3.711 3.960 0.000 0.000 0.246 35 G HA3 -0.249 3.711 3.960 0.000 0.000 0.246 35 G C 0.017 174.933 174.900 0.027 0.000 0.984 35 G CA 0.034 45.151 45.100 0.030 0.000 0.633 35 G HN 0.593 nan 8.290 nan 0.000 0.525 36 E N -0.519 119.681 120.200 0.001 0.000 2.239 36 E HA 0.681 5.031 4.350 0.000 0.000 0.261 36 E C 0.124 176.713 176.600 -0.019 0.000 1.016 36 E CA -0.352 56.030 56.400 -0.029 0.000 0.882 36 E CB 2.480 32.142 29.700 -0.063 0.000 1.190 36 E HN 0.848 nan 8.360 nan 0.000 0.415 37 V N -1.213 118.670 119.914 -0.051 0.000 3.049 37 V HA 0.527 4.648 4.120 0.000 0.000 0.309 37 V C -1.072 174.988 176.094 -0.057 0.000 1.148 37 V CA -1.102 61.178 62.300 -0.034 0.000 0.990 37 V CB 1.636 33.442 31.823 -0.027 0.000 1.039 37 V HN 0.592 nan 8.190 nan 0.000 0.430 38 L N 3.730 124.939 121.223 -0.024 0.000 2.265 38 L HA 0.625 4.965 4.340 0.000 0.000 0.289 38 L C -0.947 175.941 176.870 0.031 0.000 1.033 38 L CA -0.554 54.282 54.840 -0.006 0.000 0.814 38 L CB 1.007 43.066 42.059 -0.001 0.000 1.203 38 L HN 0.703 nan 8.230 nan 0.000 0.423 39 L N 4.582 125.841 121.223 0.059 0.000 2.334 39 L HA 0.499 4.839 4.340 0.000 0.000 0.275 39 L C -0.254 176.647 176.870 0.051 0.000 1.036 39 L CA -0.457 54.419 54.840 0.059 0.000 0.807 39 L CB 1.741 43.853 42.059 0.088 0.000 1.231 39 L HN 0.591 nan 8.230 nan 0.000 0.438 40 E N 1.980 122.165 120.200 -0.025 0.000 2.182 40 E HA 0.487 4.837 4.350 0.000 0.000 0.258 40 E C -0.728 175.750 176.600 -0.203 0.000 0.879 40 E CA -0.751 55.546 56.400 -0.171 0.000 0.754 40 E CB 1.698 31.345 29.700 -0.089 0.000 1.162 40 E HN 0.697 nan 8.360 nan 0.000 0.419 41 A N 4.855 127.510 122.820 -0.276 0.000 2.540 41 A HA 0.107 4.427 4.320 0.000 0.000 0.239 41 A C 0.445 177.885 177.584 -0.240 0.000 1.061 41 A CA 0.301 52.214 52.037 -0.206 0.000 0.758 41 A CB 0.224 19.106 19.000 -0.196 0.000 0.991 41 A HN 0.877 nan 8.150 nan 0.000 0.502 42 L N 0.754 121.834 121.223 -0.238 0.000 2.519 42 L HA 0.338 4.678 4.340 0.000 0.000 0.194 42 L C -0.483 175.956 176.870 -0.719 0.000 1.072 42 L CA 0.391 54.940 54.840 -0.485 0.000 0.845 42 L CB 0.079 41.876 42.059 -0.436 0.000 1.138 42 L HN 0.661 nan 8.230 nan 0.000 0.487 43 F N 0.732 120.649 119.950 -0.056 0.000 2.539 43 F HA 0.558 5.085 4.527 0.000 0.000 0.318 43 F C -0.818 174.951 175.800 -0.052 0.000 1.135 43 F CA -0.695 57.275 58.000 -0.050 0.000 0.915 43 F CB 1.621 40.588 39.000 -0.054 0.000 1.176 43 F HN -0.270 nan 8.300 nan 0.000 0.440 44 L N 2.115 123.396 121.223 0.097 0.000 2.346 44 L HA 0.619 4.959 4.340 0.000 0.000 0.276 44 L C 0.141 176.978 176.870 -0.056 0.000 1.006 44 L CA -0.450 54.391 54.840 0.001 0.000 0.817 44 L CB 1.910 43.944 42.059 -0.041 0.000 1.272 44 L HN 0.591 nan 8.230 nan 0.000 0.421 45 S N 1.692 117.358 115.700 -0.057 0.000 2.578 45 S HA 0.817 5.287 4.470 0.000 0.000 0.283 45 S C -0.582 173.928 174.600 -0.150 0.000 1.195 45 S CA -0.620 57.547 58.200 -0.054 0.000 1.050 45 S CB 1.121 64.345 63.200 0.039 0.000 1.012 45 S HN 0.514 nan 8.310 nan 0.000 0.511 46 V N 1.555 121.404 119.914 -0.109 0.000 2.540 46 V HA 0.810 4.930 4.120 0.000 0.000 0.302 46 V C -1.329 174.807 176.094 0.070 0.000 1.035 46 V CA -0.825 61.426 62.300 -0.081 0.000 0.873 46 V CB 1.414 33.186 31.823 -0.085 0.000 0.992 46 V HN 0.845 nan 8.190 nan 0.000 0.428 47 D N 3.947 124.394 120.400 0.079 0.000 2.645 47 D HA 0.538 5.178 4.640 0.000 0.000 0.228 47 D C -2.375 174.019 176.300 0.156 0.000 1.148 47 D CA -1.323 52.734 54.000 0.095 0.000 0.860 47 D CB 2.718 43.573 40.800 0.091 0.000 1.548 47 D HN 0.239 nan 8.370 nan 0.000 0.460 48 P HA -0.198 nan 4.420 nan 0.000 0.217 48 P C 1.042 178.531 177.300 0.315 0.000 1.148 48 P CA 1.071 64.369 63.100 0.330 0.000 0.828 48 P CB -0.075 31.846 31.700 0.368 0.000 0.783 49 Y N -1.569 118.876 120.300 0.242 0.000 2.333 49 Y HA -0.102 4.448 4.550 0.000 0.000 0.290 49 Y C 1.907 177.876 175.900 0.116 0.000 1.144 49 Y CA 0.906 59.067 58.100 0.102 0.000 1.228 49 Y CB -1.721 36.805 38.460 0.111 0.000 0.985 49 Y HN -0.122 nan 8.280 nan 0.000 0.542 50 M N 0.199 119.600 119.600 -0.332 0.000 2.358 50 M HA -0.120 4.360 4.480 0.000 0.000 0.264 50 M C 2.159 178.575 176.300 0.194 0.000 1.064 50 M CA 1.690 56.885 55.300 -0.175 0.000 1.093 50 M CB -0.210 32.166 32.600 -0.374 0.000 1.401 50 M HN 0.191 nan 8.290 nan 0.000 0.440 51 R N 0.879 121.599 120.500 0.367 0.000 2.189 51 R HA -0.034 4.306 4.340 0.000 0.000 0.218 51 R C 1.439 177.872 176.300 0.223 0.000 1.074 51 R CA 1.343 57.694 56.100 0.417 0.000 0.991 51 R CB -0.207 30.269 30.300 0.292 0.000 0.883 51 R HN 0.261 nan 8.270 nan 0.000 0.457 52 I N -0.499 120.098 120.570 0.045 0.000 2.685 52 I HA 0.175 4.345 4.170 0.000 0.000 0.251 52 I C 2.048 178.196 176.117 0.052 0.000 1.102 52 I CA 1.086 62.369 61.300 -0.029 0.000 1.442 52 I CB -1.476 36.397 38.000 -0.212 0.000 1.194 52 I HN 0.185 nan 8.210 nan 0.000 0.448 53 A N 1.425 124.307 122.820 0.103 0.000 2.024 53 A HA -0.197 4.123 4.320 0.000 0.000 0.220 53 A C 2.453 180.073 177.584 0.060 0.000 1.164 53 A CA 2.143 54.245 52.037 0.108 0.000 0.643 53 A CB -0.815 18.315 19.000 0.217 0.000 0.806 53 A HN 0.572 nan 8.150 nan 0.000 0.451 54 S N 0.210 115.947 115.700 0.062 0.000 2.419 54 S HA -0.199 4.271 4.470 0.000 0.000 0.233 54 S C 1.694 176.305 174.600 0.018 0.000 1.016 54 S CA 1.443 59.625 58.200 -0.029 0.000 0.974 54 S CB -0.390 62.790 63.200 -0.033 0.000 0.786 54 S HN 0.660 nan 8.310 nan 0.000 0.492 55 K N 0.714 121.158 120.400 0.072 0.000 2.209 55 K HA 0.055 4.375 4.320 0.000 0.000 0.204 55 K C 2.104 178.723 176.600 0.032 0.000 1.048 55 K CA 0.895 57.210 56.287 0.047 0.000 0.940 55 K CB -0.086 32.407 32.500 -0.013 0.000 0.729 55 K HN 0.219 nan 8.250 nan 0.000 0.451 56 R N 0.599 121.121 120.500 0.037 0.000 2.276 56 R HA 0.145 4.485 4.340 0.000 0.000 0.196 56 R C 0.772 177.093 176.300 0.035 0.000 0.961 56 R CA 0.282 56.394 56.100 0.019 0.000 1.024 56 R CB -0.336 29.968 30.300 0.007 0.000 0.940 56 R HN 0.175 nan 8.270 nan 0.000 0.480 57 L N 1.593 122.844 121.223 0.047 0.000 2.436 57 L HA 0.172 4.513 4.340 0.000 0.000 0.265 57 L C 0.686 177.564 176.870 0.013 0.000 1.168 57 L CA -0.270 54.559 54.840 -0.018 0.000 0.815 57 L CB 0.489 42.468 42.059 -0.133 0.000 1.109 57 L HN -0.133 nan 8.230 nan 0.000 0.462 58 K N 2.134 122.516 120.400 -0.030 0.000 2.205 58 K HA 0.185 4.505 4.320 0.000 0.000 0.279 58 K C -0.334 176.196 176.600 -0.117 0.000 1.027 58 K CA -0.527 55.749 56.287 -0.018 0.000 0.932 58 K CB 0.792 33.281 32.500 -0.018 0.000 1.032 58 K HN 0.440 nan 8.250 nan 0.000 0.466 59 E N 1.677 121.789 120.200 -0.147 0.000 2.452 59 E HA 0.007 4.357 4.350 0.000 0.000 0.261 59 E C 0.644 177.162 176.600 -0.138 0.000 0.987 59 E CA 1.284 57.547 56.400 -0.229 0.000 0.926 59 E CB 0.440 30.025 29.700 -0.192 0.000 0.934 59 E HN 0.943 nan 8.360 nan 0.000 0.452 60 G N 1.741 110.456 108.800 -0.142 0.000 2.232 60 G HA2 -0.260 3.700 3.960 0.000 0.000 0.226 60 G HA3 -0.260 3.700 3.960 0.000 0.000 0.226 60 G C 0.342 175.202 174.900 -0.067 0.000 0.996 60 G CA -0.155 44.897 45.100 -0.079 0.000 0.626 60 G HN 0.800 nan 8.290 nan 0.000 0.509 61 A N 0.233 122.996 122.820 -0.095 0.000 2.332 61 A HA 0.708 5.028 4.320 0.000 0.000 0.258 61 A C 0.772 178.309 177.584 -0.079 0.000 1.087 61 A CA 0.356 52.348 52.037 -0.074 0.000 0.802 61 A CB 0.820 19.769 19.000 -0.085 0.000 1.042 61 A HN 1.173 nan 8.150 nan 0.000 0.489 62 V N 3.777 123.667 119.914 -0.039 0.000 2.614 62 V HA 0.074 4.194 4.120 0.000 0.000 0.291 62 V C 0.739 176.753 176.094 -0.132 0.000 1.049 62 V CA -0.391 61.894 62.300 -0.025 0.000 1.038 62 V CB 0.718 32.569 31.823 0.048 0.000 0.980 62 V HN 0.844 nan 8.190 nan 0.000 0.481 63 M N 6.043 125.471 119.600 -0.286 0.000 2.249 63 M HA 0.173 4.653 4.480 0.000 0.000 0.340 63 M C 0.129 176.200 176.300 -0.381 0.000 1.166 63 M CA 0.244 55.175 55.300 -0.615 0.000 1.115 63 M CB 0.733 32.359 32.600 -1.622 0.000 1.606 63 M HN 0.742 nan 8.290 nan 0.000 0.448 64 M N 1.528 120.992 119.600 -0.228 0.000 2.247 64 M HA 0.783 5.263 4.480 0.000 0.000 0.326 64 M C -0.045 176.377 176.300 0.203 0.000 1.134 64 M CA -0.219 55.091 55.300 0.017 0.000 1.136 64 M CB 0.585 33.232 32.600 0.079 0.000 1.454 64 M HN 0.694 nan 8.290 nan 0.000 0.467 65 G N 1.230 110.184 108.800 0.257 0.000 2.340 65 G HA2 0.206 4.166 3.960 0.000 0.000 0.300 65 G HA3 0.206 4.166 3.960 0.000 0.000 0.300 65 G C -2.328 172.688 174.900 0.193 0.000 1.488 65 G CA -0.848 44.440 45.100 0.313 0.000 0.878 65 G HN 1.049 nan 8.290 nan 0.000 0.618 66 Q N -0.572 119.338 119.800 0.182 0.000 2.215 66 Q HA 0.725 5.065 4.340 0.000 0.000 0.256 66 Q C -0.204 175.835 176.000 0.067 0.000 0.972 66 Q CA -0.625 55.242 55.803 0.107 0.000 0.889 66 Q CB 1.445 30.264 28.738 0.134 0.000 1.281 66 Q HN 0.770 nan 8.270 nan 0.000 0.456 67 Q N -0.427 119.394 119.800 0.035 0.000 2.534 67 Q HA 0.581 4.921 4.340 0.000 0.000 0.290 67 Q C -1.674 174.342 176.000 0.026 0.000 0.991 67 Q CA -0.983 54.839 55.803 0.032 0.000 0.783 67 Q CB 1.540 30.285 28.738 0.011 0.000 1.470 67 Q HN 0.373 nan 8.270 nan 0.000 0.406 68 V N 0.875 120.823 119.914 0.057 0.000 2.394 68 V HA 0.844 4.964 4.120 0.000 0.000 0.282 68 V C -0.450 175.657 176.094 0.022 0.000 1.031 68 V CA 0.063 62.391 62.300 0.047 0.000 0.881 68 V CB 0.797 32.693 31.823 0.121 0.000 0.982 68 V HN 0.862 nan 8.190 nan 0.000 0.451 69 A N 5.374 128.186 122.820 -0.012 0.000 2.515 69 A HA 0.885 5.205 4.320 0.000 0.000 0.296 69 A C -0.639 176.928 177.584 -0.028 0.000 1.094 69 A CA -0.906 51.109 52.037 -0.038 0.000 0.718 69 A CB 1.755 20.734 19.000 -0.035 0.000 1.307 69 A HN 0.751 nan 8.150 nan 0.000 0.408 70 R N 0.933 121.411 120.500 -0.036 0.000 2.460 70 R HA 0.593 4.933 4.340 0.000 0.000 0.303 70 R C -1.432 174.868 176.300 0.001 0.000 0.968 70 R CA -0.457 55.633 56.100 -0.015 0.000 0.889 70 R CB 1.420 31.706 30.300 -0.024 0.000 1.123 70 R HN 0.495 nan 8.270 nan 0.000 0.455 71 V N 6.188 126.115 119.914 0.021 0.000 2.439 71 V HA 0.015 4.135 4.120 0.000 0.000 0.271 71 V C 1.240 177.352 176.094 0.030 0.000 1.040 71 V CA -0.018 62.301 62.300 0.032 0.000 1.002 71 V CB 1.085 32.947 31.823 0.064 0.000 1.000 71 V HN 0.785 nan 8.190 nan 0.000 0.477 72 V N 1.414 121.345 119.914 0.030 0.000 3.565 72 V HA 0.398 4.518 4.120 0.000 0.000 0.260 72 V C 0.550 176.657 176.094 0.021 0.000 1.231 72 V CA 0.471 62.787 62.300 0.027 0.000 1.100 72 V CB 0.014 31.860 31.823 0.038 0.000 0.807 72 V HN 0.821 nan 8.190 nan 0.000 0.454 73 E N 0.041 120.253 120.200 0.020 0.000 2.304 73 E HA 0.590 4.940 4.350 0.000 0.000 0.277 73 E C -1.502 175.109 176.600 0.017 0.000 0.898 73 E CA -0.206 56.201 56.400 0.011 0.000 0.764 73 E CB 2.277 31.976 29.700 -0.003 0.000 1.216 73 E HN 0.285 nan 8.360 nan 0.000 0.419 74 S N 3.268 118.982 115.700 0.024 0.000 2.547 74 S HA 0.463 4.933 4.470 0.000 0.000 0.281 74 S C -0.715 173.904 174.600 0.031 0.000 1.118 74 S CA -0.580 57.644 58.200 0.039 0.000 0.947 74 S CB 1.149 64.391 63.200 0.069 0.000 1.053 74 S HN 0.525 nan 8.310 nan 0.000 0.482 75 K N 2.537 122.957 120.400 0.034 0.000 2.676 75 K HA 0.275 4.595 4.320 0.000 0.000 0.205 75 K C -0.574 176.052 176.600 0.043 0.000 1.084 75 K CA -0.248 56.055 56.287 0.026 0.000 1.057 75 K CB 0.403 32.908 32.500 0.009 0.000 0.791 75 K HN 0.459 nan 8.250 nan 0.000 0.484 76 N N 0.403 119.148 118.700 0.074 0.000 2.519 76 N HA 0.121 4.861 4.740 0.000 0.000 0.286 76 N C 0.138 175.702 175.510 0.091 0.000 1.079 76 N CA -0.050 53.064 53.050 0.107 0.000 0.878 76 N CB 1.678 40.286 38.487 0.202 0.000 1.375 76 N HN -0.187 nan 8.380 nan 0.000 0.514 77 S N 1.917 117.636 115.700 0.032 0.000 2.402 77 S HA -0.184 4.286 4.470 0.000 0.000 0.233 77 S C 1.747 176.301 174.600 -0.077 0.000 1.030 77 S CA 1.645 59.838 58.200 -0.011 0.000 1.003 77 S CB -0.031 63.156 63.200 -0.022 0.000 0.813 77 S HN 0.734 nan 8.310 nan 0.000 0.477 78 A N -0.074 122.652 122.820 -0.156 0.000 2.168 78 A HA 0.194 4.514 4.320 0.000 0.000 0.215 78 A C 0.355 177.479 177.584 -0.766 0.000 1.152 78 A CA 0.647 52.404 52.037 -0.467 0.000 0.716 78 A CB -0.220 18.412 19.000 -0.613 0.000 0.794 78 A HN 0.431 nan 8.150 nan 0.000 0.465 79 F N 0.469 120.424 119.950 0.008 0.000 2.769 79 F HA 0.305 4.832 4.527 0.000 0.000 0.358 79 F C -2.513 173.291 175.800 0.007 0.000 1.285 79 F CA -2.833 55.173 58.000 0.009 0.000 1.199 79 F CB 1.183 40.191 39.000 0.013 0.000 1.558 79 F HN -0.025 nan 8.300 nan 0.000 0.583 80 P HA 0.187 nan 4.420 nan 0.000 0.272 80 P C -0.131 177.216 177.300 0.078 0.000 1.240 80 P CA -0.227 62.916 63.100 0.073 0.000 0.791 80 P CB 1.076 32.795 31.700 0.033 0.000 0.978 81 A N 0.872 123.725 122.820 0.055 0.000 2.546 81 A HA 0.392 4.712 4.320 0.000 0.000 0.243 81 A C 1.458 179.066 177.584 0.039 0.000 1.063 81 A CA 0.965 53.028 52.037 0.044 0.000 0.757 81 A CB -1.562 17.455 19.000 0.029 0.000 0.991 81 A HN 0.895 nan 8.150 nan 0.000 0.503 82 G N 1.564 110.386 108.800 0.037 0.000 2.238 82 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 82 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 82 G C 0.529 175.452 174.900 0.037 0.000 0.996 82 G CA 0.215 45.334 45.100 0.031 0.000 0.632 82 G HN 1.265 nan 8.290 nan 0.000 0.503 83 S N 1.439 117.174 115.700 0.059 0.000 2.572 83 S HA 0.554 5.024 4.470 0.000 0.000 0.279 83 S C 0.408 175.042 174.600 0.058 0.000 1.341 83 S CA 0.066 58.312 58.200 0.077 0.000 1.043 83 S CB 1.069 64.359 63.200 0.150 0.000 0.887 83 S HN 0.342 nan 8.310 nan 0.000 0.516 84 I N 3.542 124.136 120.570 0.040 0.000 2.354 84 I HA 0.464 4.634 4.170 0.000 0.000 0.292 84 I C 0.176 176.302 176.117 0.015 0.000 0.989 84 I CA -0.577 60.725 61.300 0.002 0.000 1.188 84 I CB 0.891 38.861 38.000 -0.049 0.000 1.342 84 I HN 0.465 nan 8.210 nan 0.000 0.457 85 V N 4.645 124.561 119.914 0.003 0.000 3.102 85 V HA 0.639 4.759 4.120 0.000 0.000 0.312 85 V C -0.759 175.324 176.094 -0.017 0.000 1.135 85 V CA -1.016 61.290 62.300 0.009 0.000 1.022 85 V CB 2.621 34.439 31.823 -0.009 0.000 1.056 85 V HN 0.477 nan 8.190 nan 0.000 0.436 86 L N 2.433 123.653 121.223 -0.006 0.000 2.272 86 L HA 0.873 5.213 4.340 0.000 0.000 0.289 86 L C 0.224 177.093 176.870 -0.001 0.000 1.032 86 L CA -0.322 54.517 54.840 -0.002 0.000 0.810 86 L CB 1.387 43.455 42.059 0.015 0.000 1.205 86 L HN 1.061 nan 8.230 nan 0.000 0.422 87 A N 2.956 125.769 122.820 -0.012 0.000 2.414 87 A HA 0.557 4.878 4.320 0.000 0.000 0.306 87 A C -0.466 177.087 177.584 -0.053 0.000 1.054 87 A CA -0.607 51.411 52.037 -0.031 0.000 0.724 87 A CB 1.554 20.532 19.000 -0.036 0.000 1.267 87 A HN 0.588 nan 8.150 nan 0.000 0.418 88 Q N 1.604 121.367 119.800 -0.062 0.000 2.620 88 Q HA 0.069 4.409 4.340 0.000 0.000 0.333 88 Q C 1.083 176.950 176.000 -0.222 0.000 1.017 88 Q CA 0.540 56.304 55.803 -0.064 0.000 0.962 88 Q CB 0.115 28.839 28.738 -0.022 0.000 1.297 88 Q HN 0.888 nan 8.270 nan 0.000 0.419 89 S N -1.598 113.859 115.700 -0.404 0.000 2.561 89 S HA 0.212 4.682 4.470 0.000 0.000 0.225 89 S C 1.073 175.359 174.600 -0.523 0.000 0.977 89 S CA 0.227 57.843 58.200 -0.973 0.000 0.926 89 S CB -0.007 62.510 63.200 -1.139 0.000 0.769 89 S HN 0.575 nan 8.310 nan 0.000 0.533 90 G N 0.644 109.363 108.800 -0.134 0.000 2.782 90 G HA2 -0.212 3.748 3.960 0.000 0.000 0.228 90 G HA3 -0.212 3.748 3.960 0.000 0.000 0.228 90 G C -0.828 174.266 174.900 0.323 0.000 1.372 90 G CA -0.454 44.712 45.100 0.110 0.000 0.862 90 G HN 0.404 nan 8.290 nan 0.000 0.547 91 W N 1.020 122.379 121.300 0.098 0.000 2.110 91 W HA 0.590 5.250 4.660 0.000 0.000 0.450 91 W C 0.937 177.726 176.519 0.449 0.000 0.893 91 W CA -0.004 57.508 57.345 0.277 0.000 1.688 91 W CB -0.318 29.296 29.460 0.256 0.000 1.779 91 W HN 0.727 nan 8.180 nan 0.000 0.300 92 T N -0.127 114.715 114.554 0.480 0.000 2.923 92 T HA 0.263 4.613 4.350 0.000 0.000 0.311 92 T C 1.166 175.728 174.700 -0.230 0.000 1.183 92 T CA -0.009 62.178 62.100 0.146 0.000 1.020 92 T CB 1.212 70.160 68.868 0.132 0.000 1.165 92 T HN 0.233 nan 8.240 nan 0.000 0.482 93 T N 0.835 115.024 114.554 -0.609 0.000 2.985 93 T HA 0.181 4.531 4.350 0.000 0.000 0.266 93 T C 0.427 174.736 174.700 -0.651 0.000 1.076 93 T CA 0.886 62.570 62.100 -0.692 0.000 1.135 93 T CB -0.317 68.116 68.868 -0.726 0.000 0.890 93 T HN 0.716 nan 8.240 nan 0.000 0.480 94 H N -0.739 118.263 119.070 -0.114 0.000 2.930 94 H HA 0.669 5.226 4.556 0.000 0.000 0.371 94 H C -1.784 173.622 175.328 0.130 0.000 1.169 94 H CA -1.044 54.996 56.048 -0.012 0.000 1.157 94 H CB 1.945 31.679 29.762 -0.047 0.000 1.789 94 H HN 0.257 nan 8.280 nan 0.000 0.547 95 F N 1.937 121.916 119.950 0.048 0.000 2.628 95 F HA 0.512 5.039 4.527 0.000 0.000 0.309 95 F C -1.723 174.076 175.800 -0.001 0.000 1.108 95 F CA -0.733 57.276 58.000 0.015 0.000 0.971 95 F CB 1.307 40.306 39.000 -0.002 0.000 1.279 95 F HN 0.409 nan 8.300 nan 0.000 0.441 96 I N 4.348 124.532 120.570 -0.643 0.000 2.336 96 I HA 0.385 4.556 4.170 0.000 0.000 0.292 96 I C -0.391 175.239 176.117 -0.812 0.000 0.991 96 I CA -0.398 60.590 61.300 -0.521 0.000 1.227 96 I CB 1.614 39.409 38.000 -0.342 0.000 1.366 96 I HN 0.521 nan 8.210 nan 0.000 0.466 97 S N 3.659 119.114 115.700 -0.410 0.000 2.542 97 S HA 0.272 4.742 4.470 0.000 0.000 0.293 97 S C 0.196 174.704 174.600 -0.155 0.000 1.089 97 S CA -0.792 57.250 58.200 -0.264 0.000 0.961 97 S CB 1.423 64.582 63.200 -0.068 0.000 1.062 97 S HN 0.712 nan 8.310 nan 0.000 0.483 98 D N 2.035 122.376 120.400 -0.099 0.000 2.328 98 D HA 0.204 4.844 4.640 0.000 0.000 0.226 98 D C 1.362 177.658 176.300 -0.008 0.000 1.066 98 D CA 0.774 54.747 54.000 -0.044 0.000 0.861 98 D CB -0.390 40.395 40.800 -0.025 0.000 0.912 98 D HN 1.071 nan 8.370 nan 0.000 0.521 99 G N 0.992 109.743 108.800 -0.081 0.000 2.253 99 G HA2 -0.374 3.586 3.960 0.000 0.000 0.251 99 G HA3 -0.374 3.586 3.960 0.000 0.000 0.251 99 G C 1.314 176.225 174.900 0.020 0.000 0.998 99 G CA 0.417 45.438 45.100 -0.131 0.000 0.621 99 G HN 0.300 nan 8.290 nan 0.000 0.524 100 K N 0.671 121.099 120.400 0.047 0.000 2.063 100 K HA -0.026 4.294 4.320 0.000 0.000 0.208 100 K C 2.445 179.079 176.600 0.058 0.000 1.048 100 K CA 1.686 58.014 56.287 0.069 0.000 0.928 100 K CB -0.814 31.715 32.500 0.048 0.000 0.713 100 K HN 0.622 nan 8.250 nan 0.000 0.442 101 G N 0.576 109.395 108.800 0.033 0.000 3.042 101 G HA2 0.135 4.096 3.960 0.000 0.000 0.212 101 G HA3 0.135 4.096 3.960 0.000 0.000 0.212 101 G C 0.519 175.430 174.900 0.018 0.000 1.166 101 G CA -0.324 44.795 45.100 0.032 0.000 0.767 101 G HN 0.046 nan 8.290 nan 0.000 0.546 102 L N 0.653 121.858 121.223 -0.030 0.000 2.439 102 L HA 0.391 4.731 4.340 0.000 0.000 0.269 102 L C 0.163 177.074 176.870 0.068 0.000 1.179 102 L CA -0.090 54.703 54.840 -0.077 0.000 0.828 102 L CB 1.113 42.909 42.059 -0.438 0.000 1.106 102 L HN 0.121 nan 8.230 nan 0.000 0.467 103 E N 2.762 123.006 120.200 0.074 0.000 2.246 103 E HA 0.312 4.662 4.350 0.000 0.000 0.266 103 E C -1.261 175.411 176.600 0.120 0.000 0.880 103 E CA -0.817 55.653 56.400 0.116 0.000 0.762 103 E CB 1.611 31.362 29.700 0.086 0.000 1.180 103 E HN 0.438 nan 8.360 nan 0.000 0.416 104 K N 2.794 123.285 120.400 0.151 0.000 2.185 104 K HA 0.233 4.554 4.320 0.000 0.000 0.271 104 K C -0.183 176.454 176.600 0.063 0.000 1.013 104 K CA -0.680 55.678 56.287 0.117 0.000 0.943 104 K CB 0.806 33.378 32.500 0.121 0.000 0.998 104 K HN 0.342 nan 8.250 nan 0.000 0.468 105 L N 2.244 123.473 121.223 0.010 0.000 2.473 105 L HA 0.063 4.403 4.340 0.000 0.000 0.268 105 L C 0.361 177.291 176.870 0.100 0.000 1.215 105 L CA 0.302 55.131 54.840 -0.017 0.000 0.823 105 L CB 0.141 42.060 42.059 -0.234 0.000 1.099 105 L HN 0.468 nan 8.230 nan 0.000 0.483 106 L N 1.723 123.071 121.223 0.209 0.000 2.615 106 L HA -0.039 4.301 4.340 0.000 0.000 0.284 106 L C 0.667 177.667 176.870 0.218 0.000 1.237 106 L CA -0.010 54.961 54.840 0.218 0.000 0.905 106 L CB 0.038 42.257 42.059 0.266 0.000 1.149 106 L HN 0.804 nan 8.230 nan 0.000 0.499 107 T N 0.679 115.310 114.554 0.128 0.000 2.900 107 T HA 0.060 4.410 4.350 0.000 0.000 0.307 107 T C 0.530 175.296 174.700 0.109 0.000 1.065 107 T CA -0.593 61.571 62.100 0.107 0.000 1.105 107 T CB 1.090 69.994 68.868 0.061 0.000 0.979 107 T HN 0.716 nan 8.240 nan 0.000 0.544 108 E N -1.404 118.858 120.200 0.104 0.000 2.868 108 E HA -0.150 4.200 4.350 0.000 0.000 0.278 108 E C -0.408 176.243 176.600 0.086 0.000 1.009 108 E CA 0.453 56.897 56.400 0.072 0.000 0.856 108 E CB -1.645 28.067 29.700 0.019 0.000 1.428 108 E HN 0.860 nan 8.360 nan 0.000 0.423 109 W N 2.534 123.829 121.300 -0.009 0.000 2.381 109 W HA 0.194 4.854 4.660 0.000 0.000 0.321 109 W C -2.112 174.402 176.519 -0.009 0.000 1.407 109 W CA -1.178 56.158 57.345 -0.014 0.000 1.274 109 W CB 0.279 29.733 29.460 -0.011 0.000 1.310 109 W HN -0.107 nan 8.180 nan 0.000 0.551 110 P HA 0.039 nan 4.420 nan 0.000 0.276 110 P C 0.485 177.821 177.300 0.060 0.000 1.230 110 P CA 0.076 63.114 63.100 -0.104 0.000 0.776 110 P CB 0.891 32.462 31.700 -0.215 0.000 0.888 111 D N 2.335 122.802 120.400 0.111 0.000 2.182 111 D HA -0.175 4.465 4.640 0.000 0.000 0.201 111 D C 1.593 177.966 176.300 0.121 0.000 0.986 111 D CA 1.303 55.390 54.000 0.146 0.000 0.847 111 D CB -0.068 40.792 40.800 0.100 0.000 0.942 111 D HN 0.577 nan 8.370 nan 0.000 0.467 112 K N 0.279 120.719 120.400 0.066 0.000 2.362 112 K HA -0.063 4.258 4.320 0.000 0.000 0.200 112 K C 0.608 177.257 176.600 0.081 0.000 1.046 112 K CA 0.548 56.873 56.287 0.064 0.000 0.952 112 K CB -0.005 32.519 32.500 0.039 0.000 0.753 112 K HN 0.129 nan 8.250 nan 0.000 0.466 113 L N 3.702 124.956 121.223 0.052 0.000 2.265 113 L HA 0.353 4.693 4.340 0.000 0.000 0.289 113 L C -2.235 174.783 176.870 0.247 0.000 1.033 113 L CA -2.651 52.213 54.840 0.040 0.000 0.814 113 L CB 1.127 43.029 42.059 -0.261 0.000 1.203 113 L HN -0.015 nan 8.230 nan 0.000 0.423 114 P HA -0.024 nan 4.420 nan 0.000 0.265 114 P C 0.677 177.986 177.300 0.015 0.000 1.193 114 P CA -0.477 62.647 63.100 0.040 0.000 0.765 114 P CB 1.130 32.787 31.700 -0.073 0.000 0.823 115 L N 3.229 124.360 121.223 -0.153 0.000 2.129 115 L HA -0.213 4.127 4.340 0.000 0.000 0.212 115 L C 2.545 179.133 176.870 -0.469 0.000 1.087 115 L CA 2.277 56.888 54.840 -0.382 0.000 0.757 115 L CB -1.972 39.945 42.059 -0.236 0.000 0.896 115 L HN 0.445 nan 8.230 nan 0.000 0.434 116 S N -1.548 113.698 115.700 -0.757 0.000 2.469 116 S HA -0.129 4.341 4.470 0.000 0.000 0.238 116 S C 1.914 176.371 174.600 -0.239 0.000 0.998 116 S CA 0.662 58.503 58.200 -0.599 0.000 0.957 116 S CB -0.680 62.024 63.200 -0.826 0.000 0.764 116 S HN 0.463 nan 8.310 nan 0.000 0.514 117 L N 0.823 121.971 121.223 -0.125 0.000 2.362 117 L HA 0.004 4.344 4.340 0.000 0.000 0.219 117 L C 2.869 179.809 176.870 0.118 0.000 1.134 117 L CA 0.906 55.740 54.840 -0.009 0.000 0.807 117 L CB -0.776 41.276 42.059 -0.011 0.000 0.927 117 L HN 0.474 nan 8.230 nan 0.000 0.447 118 A N -0.202 122.655 122.820 0.063 0.000 2.172 118 A HA -0.030 4.290 4.320 0.000 0.000 0.216 118 A C 1.995 179.594 177.584 0.025 0.000 1.154 118 A CA 0.946 52.997 52.037 0.023 0.000 0.701 118 A CB -0.290 18.546 19.000 -0.274 0.000 0.789 118 A HN 0.446 nan 8.150 nan 0.000 0.465 119 L N -2.126 119.101 121.223 0.007 0.000 2.640 119 L HA 0.295 4.635 4.340 0.000 0.000 0.230 119 L C 1.592 178.497 176.870 0.058 0.000 1.123 119 L CA 0.283 55.146 54.840 0.038 0.000 0.900 119 L CB 0.378 42.451 42.059 0.023 0.000 1.146 119 L HN 0.444 nan 8.230 nan 0.000 0.484 120 G N -1.243 107.586 108.800 0.049 0.000 3.009 120 G HA2 0.036 3.996 3.960 0.000 0.000 0.193 120 G HA3 0.036 3.996 3.960 0.000 0.000 0.193 120 G C 0.832 175.771 174.900 0.065 0.000 1.636 120 G CA 0.581 45.715 45.100 0.058 0.000 0.832 120 G HN -0.117 nan 8.290 nan 0.000 0.795 121 T N 1.394 115.977 114.554 0.048 0.000 2.737 121 T HA -0.080 4.270 4.350 0.000 0.000 0.269 121 T C 1.527 176.256 174.700 0.048 0.000 1.040 121 T CA 1.202 63.334 62.100 0.054 0.000 1.142 121 T CB -0.232 68.660 68.868 0.041 0.000 0.861 121 T HN 0.192 nan 8.240 nan 0.000 0.456 122 I N 1.120 121.719 120.570 0.048 0.000 3.517 122 I HA 0.428 4.598 4.170 0.000 0.000 0.346 122 I C 0.910 177.103 176.117 0.128 0.000 1.510 122 I CA -0.566 60.776 61.300 0.070 0.000 1.090 122 I CB 0.232 38.267 38.000 0.059 0.000 1.506 122 I HN 0.187 nan 8.210 nan 0.000 0.477 123 G N 0.250 109.106 108.800 0.094 0.000 2.846 123 G HA2 0.208 4.168 3.960 0.000 0.000 0.299 123 G HA3 0.208 4.168 3.960 0.000 0.000 0.299 123 G C 0.396 175.356 174.900 0.101 0.000 1.242 123 G CA -0.393 44.768 45.100 0.101 0.000 0.800 123 G HN -0.094 nan 8.290 nan 0.000 0.538 124 M N 0.406 120.075 119.600 0.116 0.000 2.089 124 M HA -0.063 4.417 4.480 0.000 0.000 0.257 124 M C -0.578 175.794 176.300 0.119 0.000 1.071 124 M CA 2.260 57.631 55.300 0.118 0.000 1.096 124 M CB -1.489 31.192 32.600 0.135 0.000 1.330 124 M HN 0.207 nan 8.290 nan 0.000 0.403 125 P HA -0.044 nan 4.420 nan 0.000 0.217 125 P C 1.408 178.783 177.300 0.125 0.000 1.150 125 P CA 1.987 65.167 63.100 0.133 0.000 0.832 125 P CB -0.528 31.245 31.700 0.122 0.000 0.787 126 G N -0.430 108.432 108.800 0.103 0.000 2.422 126 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 126 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 126 G C 1.456 176.411 174.900 0.091 0.000 1.140 126 G CA 0.399 45.554 45.100 0.092 0.000 0.775 126 G HN 0.217 nan 8.290 nan 0.000 0.545 127 L N 0.435 121.709 121.223 0.085 0.000 2.109 127 L HA -0.044 4.297 4.340 0.000 0.000 0.207 127 L C 3.140 180.142 176.870 0.220 0.000 1.086 127 L CA 1.298 56.185 54.840 0.079 0.000 0.760 127 L CB -0.609 41.547 42.059 0.162 0.000 0.910 127 L HN 0.151 nan 8.230 nan 0.000 0.437 128 T N 0.008 114.716 114.554 0.258 0.000 2.746 128 T HA -0.175 4.175 4.350 0.000 0.000 0.267 128 T C 2.027 176.997 174.700 0.450 0.000 1.039 128 T CA 1.374 63.718 62.100 0.406 0.000 1.142 128 T CB -0.210 68.867 68.868 0.348 0.000 0.866 128 T HN 0.440 nan 8.240 nan 0.000 0.444 129 A N 0.417 123.394 122.820 0.262 0.000 1.877 129 A HA -0.085 4.235 4.320 0.000 0.000 0.216 129 A C 2.072 179.699 177.584 0.071 0.000 1.186 129 A CA 1.552 53.642 52.037 0.087 0.000 0.620 129 A CB -1.103 17.861 19.000 -0.059 0.000 0.822 129 A HN 0.597 nan 8.150 nan 0.000 0.443 130 Y N -0.677 119.551 120.300 -0.120 0.000 2.070 130 Y HA -0.271 4.279 4.550 0.000 0.000 0.280 130 Y C 2.056 177.699 175.900 -0.427 0.000 1.148 130 Y CA 2.457 60.381 58.100 -0.292 0.000 1.125 130 Y CB -0.398 37.780 38.460 -0.470 0.000 0.975 130 Y HN 0.281 nan 8.280 nan 0.000 0.492 131 F N -0.122 119.788 119.950 -0.067 0.000 2.206 131 F HA 0.006 4.533 4.527 0.000 0.000 0.298 131 F C 2.574 177.978 175.800 -0.661 0.000 1.090 131 F CA 1.262 58.873 58.000 -0.649 0.000 1.323 131 F CB -1.235 36.839 39.000 -1.544 0.000 1.028 131 F HN 0.131 nan 8.300 nan 0.000 0.492 132 G N -0.171 108.449 108.800 -0.301 0.000 2.408 132 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 132 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 132 G C 1.750 176.554 174.900 -0.159 0.000 1.150 132 G CA 0.506 45.230 45.100 -0.627 0.000 0.776 132 G HN 0.319 nan 8.290 nan 0.000 0.542 133 L N -0.128 121.135 121.223 0.067 0.000 2.084 133 L HA 0.195 4.535 4.340 0.000 0.000 0.202 133 L C 2.848 179.656 176.870 -0.103 0.000 1.074 133 L CA 0.869 55.728 54.840 0.032 0.000 0.757 133 L CB -0.254 41.777 42.059 -0.047 0.000 0.918 133 L HN 0.199 nan 8.230 nan 0.000 0.444 134 L N -0.721 120.373 121.223 -0.215 0.000 2.109 134 L HA -0.138 4.202 4.340 0.000 0.000 0.207 134 L C 2.465 179.266 176.870 -0.116 0.000 1.086 134 L CA 0.885 55.588 54.840 -0.228 0.000 0.760 134 L CB -0.356 41.439 42.059 -0.440 0.000 0.910 134 L HN 0.295 nan 8.230 nan 0.000 0.437 135 E N -0.551 119.590 120.200 -0.100 0.000 2.175 135 E HA 0.000 4.350 4.350 0.000 0.000 0.195 135 E C 2.353 178.968 176.600 0.026 0.000 0.934 135 E CA 0.642 57.061 56.400 0.031 0.000 0.870 135 E CB -0.092 29.715 29.700 0.178 0.000 0.838 135 E HN 0.181 nan 8.360 nan 0.000 0.474 136 V N 0.931 120.792 119.914 -0.090 0.000 2.255 136 V HA -0.207 3.913 4.120 0.000 0.000 0.243 136 V C 2.535 178.594 176.094 -0.057 0.000 1.038 136 V CA 1.519 63.755 62.300 -0.106 0.000 1.008 136 V CB -0.557 31.048 31.823 -0.364 0.000 0.645 136 V HN 0.260 nan 8.190 nan 0.000 0.449 137 c N 0.334 118.894 118.600 -0.067 0.000 2.450 137 c HA 0.234 4.804 4.570 0.000 0.000 0.279 137 c C 2.060 176.154 174.090 0.006 0.000 1.335 137 c CA 0.612 56.940 56.329 -0.002 0.000 1.749 137 c CB -1.305 41.227 42.510 0.037 0.000 1.963 137 c HN 0.937 nan 8.230 nan 0.000 0.501 138 G N 0.914 109.704 108.800 -0.016 0.000 2.305 138 G HA2 -0.199 3.761 3.960 0.000 0.000 0.287 138 G HA3 -0.199 3.761 3.960 0.000 0.000 0.287 138 G C 0.138 175.029 174.900 -0.014 0.000 1.036 138 G CA 0.460 45.554 45.100 -0.010 0.000 0.887 138 G HN 1.144 nan 8.290 nan 0.000 0.505 139 V N -2.960 116.937 119.914 -0.028 0.000 2.673 139 V HA 0.552 4.672 4.120 0.000 0.000 0.303 139 V C 1.047 177.116 176.094 -0.043 0.000 1.046 139 V CA 0.301 62.584 62.300 -0.030 0.000 1.126 139 V CB 1.347 33.145 31.823 -0.042 0.000 0.934 139 V HN 0.147 nan 8.190 nan 0.000 0.487 140 K N 2.547 122.929 120.400 -0.031 0.000 2.402 140 K HA 0.408 4.728 4.320 0.000 0.000 0.203 140 K C 0.600 177.178 176.600 -0.037 0.000 1.077 140 K CA 0.709 56.978 56.287 -0.031 0.000 1.051 140 K CB 1.017 33.507 32.500 -0.016 0.000 0.907 140 K HN 1.507 nan 8.250 nan 0.000 0.554 141 G N -0.590 108.186 108.800 -0.040 0.000 2.801 141 G HA2 0.284 4.244 3.960 0.000 0.000 0.648 141 G HA3 0.284 4.244 3.960 0.000 0.000 0.648 141 G C 0.380 175.260 174.900 -0.032 0.000 1.415 141 G CA -0.017 45.056 45.100 -0.044 0.000 0.887 141 G HN 0.295 nan 8.290 nan 0.000 0.627 142 G N 0.589 109.367 108.800 -0.036 0.000 2.241 142 G HA2 -0.132 3.828 3.960 0.000 0.000 0.244 142 G HA3 -0.132 3.828 3.960 0.000 0.000 0.244 142 G C 0.388 175.278 174.900 -0.017 0.000 0.998 142 G CA 1.122 46.206 45.100 -0.026 0.000 0.621 142 G HN 1.297 nan 8.290 nan 0.000 0.519 143 E N 0.818 121.012 120.200 -0.010 0.000 2.392 143 E HA 0.546 4.896 4.350 0.000 0.000 0.256 143 E C 0.210 176.821 176.600 0.018 0.000 1.145 143 E CA 0.561 56.968 56.400 0.011 0.000 0.929 143 E CB 0.513 30.229 29.700 0.026 0.000 0.998 143 E HN 0.122 nan 8.360 nan 0.000 0.442 144 T N 1.141 115.723 114.554 0.046 0.000 2.758 144 T HA 0.432 4.783 4.350 0.000 0.000 0.285 144 T C -0.795 174.021 174.700 0.194 0.000 0.981 144 T CA -0.656 61.490 62.100 0.077 0.000 0.965 144 T CB 0.579 69.448 68.868 0.001 0.000 0.927 144 T HN 0.101 nan 8.240 nan 0.000 0.448 145 V N 5.043 125.072 119.914 0.192 0.000 2.459 145 V HA 0.497 4.617 4.120 0.000 0.000 0.295 145 V C -0.190 176.069 176.094 0.276 0.000 1.029 145 V CA -0.955 61.479 62.300 0.222 0.000 0.874 145 V CB 1.911 33.794 31.823 0.100 0.000 0.985 145 V HN 0.695 nan 8.190 nan 0.000 0.438 146 L N 5.330 126.722 121.223 0.280 0.000 2.307 146 L HA 0.784 5.125 4.340 0.000 0.000 0.284 146 L C -1.056 176.034 176.870 0.366 0.000 1.023 146 L CA -0.469 54.478 54.840 0.177 0.000 0.810 146 L CB 1.852 43.732 42.059 -0.299 0.000 1.231 146 L HN 0.543 nan 8.230 nan 0.000 0.423 147 V N 4.664 124.765 119.914 0.311 0.000 2.623 147 V HA 0.465 4.585 4.120 0.000 0.000 0.304 147 V C -0.051 176.175 176.094 0.220 0.000 1.054 147 V CA -0.316 62.167 62.300 0.305 0.000 0.882 147 V CB 2.393 34.309 31.823 0.154 0.000 1.002 147 V HN 0.962 nan 8.190 nan 0.000 0.424 148 S N 5.271 121.095 115.700 0.208 0.000 2.652 148 S HA 0.734 5.204 4.470 0.000 0.000 0.270 148 S C 0.896 175.429 174.600 -0.111 0.000 1.243 148 S CA -0.026 58.108 58.200 -0.111 0.000 0.999 148 S CB 1.488 64.468 63.200 -0.366 0.000 0.973 148 S HN 2.572 nan 8.310 nan 0.000 0.544 149 A N -0.486 122.214 122.820 -0.199 0.000 2.704 149 A HA -0.126 4.194 4.320 0.000 0.000 0.299 149 A C 1.607 179.153 177.584 -0.063 0.000 1.507 149 A CA 0.952 52.920 52.037 -0.114 0.000 0.776 149 A CB -2.250 16.690 19.000 -0.100 0.000 1.027 149 A HN 1.940 nan 8.150 nan 0.000 0.475 150 A N -0.781 121.996 122.820 -0.072 0.000 1.986 150 A HA 0.168 4.488 4.320 0.000 0.000 0.220 150 A C 2.228 179.759 177.584 -0.088 0.000 1.171 150 A CA 2.047 54.055 52.037 -0.049 0.000 0.640 150 A CB -0.582 18.346 19.000 -0.121 0.000 0.811 150 A HN 2.226 nan 8.150 nan 0.000 0.451 151 A N -0.738 122.015 122.820 -0.112 0.000 2.307 151 A HA 0.504 4.825 4.320 0.000 0.000 0.218 151 A C 1.272 178.829 177.584 -0.045 0.000 1.228 151 A CA 0.633 52.626 52.037 -0.073 0.000 0.857 151 A CB -0.739 18.195 19.000 -0.109 0.000 0.897 151 A HN 0.671 nan 8.150 nan 0.000 0.495 152 G N -2.136 106.646 108.800 -0.029 0.000 2.563 152 G HA2 0.434 4.394 3.960 0.000 0.000 0.283 152 G HA3 0.434 4.394 3.960 0.000 0.000 0.283 152 G C 1.183 176.101 174.900 0.029 0.000 1.309 152 G CA 0.095 45.187 45.100 -0.014 0.000 1.022 152 G HN 0.464 nan 8.290 nan 0.000 0.501 153 A N -1.107 121.739 122.820 0.043 0.000 1.851 153 A HA -0.039 4.281 4.320 0.000 0.000 0.216 153 A C 2.531 180.155 177.584 0.068 0.000 1.195 153 A CA 2.294 54.372 52.037 0.069 0.000 0.622 153 A CB -0.858 18.188 19.000 0.078 0.000 0.831 153 A HN 0.534 nan 8.150 nan 0.000 0.444 154 V N -0.177 119.774 119.914 0.063 0.000 2.323 154 V HA -0.108 4.013 4.120 0.000 0.000 0.244 154 V C 2.868 178.921 176.094 -0.068 0.000 1.041 154 V CA 1.835 64.156 62.300 0.035 0.000 1.025 154 V CB -1.605 30.285 31.823 0.111 0.000 0.656 154 V HN 0.623 nan 8.190 nan 0.000 0.451 155 G N 0.673 109.446 108.800 -0.044 0.000 2.476 155 G HA2 -0.336 3.624 3.960 0.000 0.000 0.218 155 G HA3 -0.336 3.624 3.960 0.000 0.000 0.218 155 G C 1.890 176.823 174.900 0.055 0.000 1.164 155 G CA 1.683 46.752 45.100 -0.052 0.000 0.768 155 G HN 0.644 nan 8.290 nan 0.000 0.560 156 S N 0.136 115.897 115.700 0.103 0.000 2.382 156 S HA -0.094 4.376 4.470 0.000 0.000 0.228 156 S C 2.264 176.962 174.600 0.162 0.000 1.027 156 S CA 1.536 59.860 58.200 0.208 0.000 0.991 156 S CB -0.451 62.876 63.200 0.213 0.000 0.823 156 S HN 0.136 nan 8.310 nan 0.000 0.469 157 V N 1.587 121.540 119.914 0.066 0.000 2.379 157 V HA -0.075 4.045 4.120 0.000 0.000 0.245 157 V C 2.666 178.709 176.094 -0.086 0.000 1.044 157 V CA 1.308 63.621 62.300 0.021 0.000 1.036 157 V CB -0.765 31.083 31.823 0.041 0.000 0.664 157 V HN 0.436 nan 8.190 nan 0.000 0.453 158 V N 1.266 121.068 119.914 -0.185 0.000 2.255 158 V HA -0.242 3.878 4.120 0.000 0.000 0.247 158 V C 2.694 178.623 176.094 -0.274 0.000 1.051 158 V CA 2.433 64.537 62.300 -0.326 0.000 1.018 158 V CB -1.532 29.902 31.823 -0.647 0.000 0.641 158 V HN 0.602 nan 8.190 nan 0.000 0.445 159 G N -1.265 107.397 108.800 -0.230 0.000 2.440 159 G HA2 -0.282 3.679 3.960 0.000 0.000 0.218 159 G HA3 -0.282 3.679 3.960 0.000 0.000 0.218 159 G C 1.508 176.086 174.900 -0.537 0.000 1.154 159 G CA 0.892 45.641 45.100 -0.586 0.000 0.767 159 G HN 0.576 nan 8.290 nan 0.000 0.552 160 Q N -0.415 119.219 119.800 -0.277 0.000 2.172 160 Q HA 0.121 4.461 4.340 0.000 0.000 0.200 160 Q C 2.602 178.410 176.000 -0.319 0.000 0.964 160 Q CA 0.580 56.241 55.803 -0.237 0.000 0.855 160 Q CB -0.065 28.617 28.738 -0.093 0.000 0.918 160 Q HN 0.524 nan 8.270 nan 0.000 0.444 161 I N 0.582 120.955 120.570 -0.329 0.000 2.286 161 I HA -0.219 3.951 4.170 0.000 0.000 0.245 161 I C 2.426 178.300 176.117 -0.405 0.000 1.104 161 I CA 0.735 61.759 61.300 -0.462 0.000 1.397 161 I CB -0.398 37.373 38.000 -0.381 0.000 1.072 161 I HN 0.134 nan 8.210 nan 0.000 0.417 162 A N 0.942 123.568 122.820 -0.324 0.000 1.908 162 A HA -0.228 4.092 4.320 0.000 0.000 0.218 162 A C 2.348 179.774 177.584 -0.263 0.000 1.181 162 A CA 1.621 53.498 52.037 -0.266 0.000 0.627 162 A CB -0.406 18.447 19.000 -0.245 0.000 0.818 162 A HN 0.225 nan 8.150 nan 0.000 0.445 163 K N -0.357 119.862 120.400 -0.300 0.000 2.026 163 K HA -0.145 4.175 4.320 0.000 0.000 0.208 163 K C 1.952 178.408 176.600 -0.240 0.000 1.048 163 K CA 1.695 57.828 56.287 -0.255 0.000 0.929 163 K CB -0.707 31.636 32.500 -0.261 0.000 0.713 163 K HN 0.664 nan 8.250 nan 0.000 0.439 164 L N -0.467 120.568 121.223 -0.313 0.000 2.275 164 L HA 0.019 4.359 4.340 0.000 0.000 0.215 164 L C 1.485 178.189 176.870 -0.277 0.000 1.119 164 L CA 1.539 56.182 54.840 -0.327 0.000 0.790 164 L CB -0.299 41.446 42.059 -0.522 0.000 0.919 164 L HN -0.197 nan 8.230 nan 0.000 0.443 165 K N 1.064 121.300 120.400 -0.273 0.000 2.444 165 K HA 0.302 4.622 4.320 0.000 0.000 0.193 165 K C 1.260 177.778 176.600 -0.137 0.000 1.024 165 K CA 0.634 56.802 56.287 -0.198 0.000 1.077 165 K CB -0.107 32.268 32.500 -0.207 0.000 0.833 165 K HN 0.579 nan 8.250 nan 0.000 0.517 166 G N 1.265 109.984 108.800 -0.135 0.000 2.149 166 G HA2 -0.250 3.711 3.960 0.000 0.000 0.235 166 G HA3 -0.250 3.711 3.960 0.000 0.000 0.235 166 G C 0.246 175.094 174.900 -0.087 0.000 1.018 166 G CA 0.084 45.125 45.100 -0.098 0.000 0.728 166 G HN 0.280 nan 8.290 nan 0.000 0.508 167 C N -0.280 118.957 119.300 -0.105 0.000 2.349 167 C HA 0.785 5.245 4.460 0.000 0.000 0.361 167 C C 0.791 175.732 174.990 -0.082 0.000 1.189 167 C CA -0.908 58.061 59.018 -0.081 0.000 2.155 167 C CB 1.678 29.368 27.740 -0.083 0.000 2.336 167 C HN 0.615 nan 8.230 nan 0.000 0.540 168 K N 0.779 121.151 120.400 -0.048 0.000 2.172 168 K HA 0.643 4.963 4.320 0.000 0.000 0.276 168 K C -1.340 175.245 176.600 -0.025 0.000 1.013 168 K CA -0.217 56.049 56.287 -0.035 0.000 0.913 168 K CB 1.101 33.596 32.500 -0.010 0.000 1.055 168 K HN 0.549 nan 8.250 nan 0.000 0.461 169 V N 5.420 125.301 119.914 -0.054 0.000 2.531 169 V HA 0.437 4.557 4.120 0.000 0.000 0.301 169 V C -1.375 174.762 176.094 0.072 0.000 1.034 169 V CA -0.657 61.599 62.300 -0.074 0.000 0.865 169 V CB 1.935 33.532 31.823 -0.376 0.000 0.995 169 V HN 0.587 nan 8.190 nan 0.000 0.424 170 V N 6.115 126.158 119.914 0.215 0.000 2.448 170 V HA 0.854 4.974 4.120 0.000 0.000 0.295 170 V C 0.622 176.917 176.094 0.335 0.000 1.025 170 V CA 0.070 62.569 62.300 0.332 0.000 0.859 170 V CB 1.550 33.648 31.823 0.459 0.000 0.988 170 V HN 1.021 nan 8.190 nan 0.000 0.431 171 G N 2.708 111.711 108.800 0.338 0.000 2.482 171 G HA2 0.775 4.735 3.960 0.000 0.000 0.317 171 G HA3 0.775 4.735 3.960 0.000 0.000 0.317 171 G C -0.946 173.797 174.900 -0.263 0.000 1.241 171 G CA -0.470 44.723 45.100 0.156 0.000 0.967 171 G HN 1.083 nan 8.290 nan 0.000 0.482 172 A N 0.063 122.694 122.820 -0.314 0.000 2.343 172 A HA 0.982 5.303 4.320 0.000 0.000 0.316 172 A C -0.014 177.452 177.584 -0.197 0.000 1.104 172 A CA 0.008 51.729 52.037 -0.526 0.000 0.768 172 A CB 1.564 20.327 19.000 -0.395 0.000 1.213 172 A HN 2.068 nan 8.150 nan 0.000 0.456 173 A N 0.722 123.498 122.820 -0.073 0.000 2.583 173 A HA 0.767 5.087 4.320 0.000 0.000 0.289 173 A C 0.505 178.095 177.584 0.009 0.000 1.151 173 A CA -0.076 51.978 52.037 0.028 0.000 0.695 173 A CB 0.732 19.672 19.000 -0.100 0.000 1.290 173 A HN 1.762 nan 8.150 nan 0.000 0.419 174 G N -0.143 108.615 108.800 -0.070 0.000 3.371 174 G HA2 0.458 4.418 3.960 0.000 0.000 0.248 174 G HA3 0.458 4.418 3.960 0.000 0.000 0.248 174 G C 0.259 175.003 174.900 -0.260 0.000 1.161 174 G CA 0.906 45.786 45.100 -0.366 0.000 0.796 174 G HN 1.701 nan 8.290 nan 0.000 0.539 175 S N -1.617 113.980 115.700 -0.172 0.000 2.547 175 S HA 0.319 4.789 4.470 0.000 0.000 0.270 175 S C -0.277 174.266 174.600 -0.094 0.000 1.150 175 S CA -0.628 57.495 58.200 -0.128 0.000 0.850 175 S CB 1.778 64.911 63.200 -0.112 0.000 1.118 175 S HN -0.135 nan 8.310 nan 0.000 0.461 176 D N 1.215 121.573 120.400 -0.070 0.000 2.178 176 D HA -0.072 4.568 4.640 0.000 0.000 0.201 176 D C 1.567 177.840 176.300 -0.044 0.000 0.980 176 D CA 1.417 55.389 54.000 -0.046 0.000 0.842 176 D CB -0.084 40.696 40.800 -0.033 0.000 0.948 176 D HN 0.812 nan 8.370 nan 0.000 0.472 177 E N 0.853 121.021 120.200 -0.053 0.000 2.077 177 E HA -0.192 4.158 4.350 0.000 0.000 0.193 177 E C 1.687 178.259 176.600 -0.046 0.000 0.989 177 E CA 0.983 57.353 56.400 -0.050 0.000 0.800 177 E CB 0.183 29.844 29.700 -0.066 0.000 0.746 177 E HN 0.184 nan 8.360 nan 0.000 0.452 178 K N -0.070 120.286 120.400 -0.073 0.000 2.097 178 K HA -0.134 4.186 4.320 0.000 0.000 0.205 178 K C 2.115 178.685 176.600 -0.051 0.000 1.050 178 K CA 0.933 57.177 56.287 -0.072 0.000 0.938 178 K CB -0.070 32.362 32.500 -0.112 0.000 0.718 178 K HN 0.110 nan 8.250 nan 0.000 0.442 179 I N 1.471 122.001 120.570 -0.068 0.000 2.226 179 I HA -0.247 3.923 4.170 0.000 0.000 0.245 179 I C 2.340 178.427 176.117 -0.050 0.000 1.100 179 I CA 1.239 62.495 61.300 -0.072 0.000 1.374 179 I CB -0.673 37.304 38.000 -0.038 0.000 1.057 179 I HN 0.108 nan 8.210 nan 0.000 0.413 180 A N -0.760 122.047 122.820 -0.021 0.000 1.902 180 A HA -0.292 4.028 4.320 0.000 0.000 0.217 180 A C 2.420 179.995 177.584 -0.015 0.000 1.181 180 A CA 1.763 53.792 52.037 -0.014 0.000 0.623 180 A CB -1.216 17.781 19.000 -0.005 0.000 0.818 180 A HN 0.513 nan 8.150 nan 0.000 0.443 181 Y N 0.598 120.824 120.300 -0.123 0.000 2.181 181 Y HA -0.167 4.383 4.550 0.000 0.000 0.288 181 Y C 1.942 177.751 175.900 -0.151 0.000 1.146 181 Y CA 1.859 59.877 58.100 -0.136 0.000 1.164 181 Y CB -0.289 38.072 38.460 -0.165 0.000 0.982 181 Y HN 0.221 nan 8.280 nan 0.000 0.515 182 L N 0.033 121.134 121.223 -0.203 0.000 2.083 182 L HA -0.251 4.089 4.340 0.000 0.000 0.209 182 L C 2.343 179.088 176.870 -0.209 0.000 1.083 182 L CA 1.739 56.309 54.840 -0.451 0.000 0.752 182 L CB -0.512 41.131 42.059 -0.694 0.000 0.899 182 L HN 0.187 nan 8.230 nan 0.000 0.433 183 K N -0.316 120.013 120.400 -0.118 0.000 2.062 183 K HA -0.151 4.169 4.320 0.000 0.000 0.205 183 K C 2.114 178.676 176.600 -0.064 0.000 1.051 183 K CA 1.034 57.304 56.287 -0.029 0.000 0.941 183 K CB -0.128 32.361 32.500 -0.018 0.000 0.719 183 K HN 0.353 nan 8.250 nan 0.000 0.440 184 Q N 0.679 120.395 119.800 -0.139 0.000 2.226 184 Q HA -0.109 4.232 4.340 0.000 0.000 0.204 184 Q C 1.948 177.831 176.000 -0.194 0.000 0.975 184 Q CA 1.151 56.858 55.803 -0.159 0.000 0.866 184 Q CB -0.126 28.507 28.738 -0.175 0.000 0.915 184 Q HN 0.520 nan 8.270 nan 0.000 0.440 185 I N -5.158 115.256 120.570 -0.260 0.000 3.883 185 I HA 0.378 4.548 4.170 0.000 0.000 0.326 185 I C 1.026 177.128 176.117 -0.025 0.000 1.283 185 I CA 0.623 61.809 61.300 -0.190 0.000 1.161 185 I CB 0.538 38.353 38.000 -0.309 0.000 1.012 185 I HN 0.127 nan 8.210 nan 0.000 0.421 186 G N 0.945 109.761 108.800 0.027 0.000 2.296 186 G HA2 -0.181 3.779 3.960 0.000 0.000 0.188 186 G HA3 -0.181 3.779 3.960 0.000 0.000 0.188 186 G C 0.040 174.977 174.900 0.063 0.000 1.000 186 G CA -0.600 44.514 45.100 0.023 0.000 0.672 186 G HN 0.308 nan 8.290 nan 0.000 0.483 187 F N 2.464 122.367 119.950 -0.077 0.000 2.608 187 F HA 0.189 4.716 4.527 0.000 0.000 0.380 187 F C 1.638 177.428 175.800 -0.018 0.000 1.083 187 F CA 0.345 58.320 58.000 -0.041 0.000 1.266 187 F CB 0.632 39.612 39.000 -0.033 0.000 1.076 187 F HN 0.028 nan 8.300 nan 0.000 0.574 188 D N 2.292 122.758 120.400 0.110 0.000 2.178 188 D HA 0.006 4.646 4.640 0.000 0.000 0.202 188 D C 0.516 176.893 176.300 0.129 0.000 0.974 188 D CA 1.031 55.082 54.000 0.084 0.000 0.841 188 D CB 0.240 41.066 40.800 0.044 0.000 0.953 188 D HN 0.449 nan 8.370 nan 0.000 0.478 189 A N -0.231 122.708 122.820 0.199 0.000 2.549 189 A HA 0.701 5.021 4.320 0.000 0.000 0.297 189 A C -1.576 176.158 177.584 0.250 0.000 1.061 189 A CA -0.232 51.935 52.037 0.215 0.000 0.690 189 A CB 2.241 21.382 19.000 0.236 0.000 1.287 189 A HN 0.078 nan 8.150 nan 0.000 0.402 190 A N 0.780 123.720 122.820 0.200 0.000 2.540 190 A HA 0.819 5.139 4.320 0.000 0.000 0.297 190 A C -1.078 176.594 177.584 0.146 0.000 1.056 190 A CA -0.377 51.704 52.037 0.074 0.000 0.700 190 A CB 0.614 19.584 19.000 -0.049 0.000 1.280 190 A HN 2.087 nan 8.150 nan 0.000 0.398 191 F N 0.490 120.488 119.950 0.079 0.000 2.613 191 F HA 0.718 5.245 4.527 0.000 0.000 0.310 191 F C -0.555 175.291 175.800 0.077 0.000 1.085 191 F CA -1.310 56.732 58.000 0.071 0.000 0.945 191 F CB 1.543 40.596 39.000 0.088 0.000 1.298 191 F HN 0.397 nan 8.300 nan 0.000 0.455 192 N N 2.249 121.091 118.700 0.237 0.000 2.439 192 N HA 0.039 4.779 4.740 0.000 0.000 0.243 192 N C 0.572 176.208 175.510 0.209 0.000 1.088 192 N CA -0.444 52.651 53.050 0.076 0.000 0.940 192 N CB 0.247 38.727 38.487 -0.011 0.000 1.180 192 N HN 0.871 nan 8.380 nan 0.000 0.505 193 Y N 3.092 123.542 120.300 0.250 0.000 2.465 193 Y HA -0.039 4.511 4.550 0.000 0.000 0.289 193 Y C 1.270 177.295 175.900 0.208 0.000 1.150 193 Y CA 1.055 59.372 58.100 0.361 0.000 1.293 193 Y CB -0.015 38.682 38.460 0.395 0.000 0.977 193 Y HN 0.336 nan 8.280 nan 0.000 0.556 194 K N 0.152 120.343 120.400 -0.348 0.000 2.186 194 K HA -0.002 4.318 4.320 0.000 0.000 0.202 194 K C 1.871 178.435 176.600 -0.060 0.000 1.052 194 K CA 1.511 57.665 56.287 -0.222 0.000 0.965 194 K CB -0.053 32.221 32.500 -0.376 0.000 0.746 194 K HN 0.560 nan 8.250 nan 0.000 0.457 195 T N -1.281 113.247 114.554 -0.042 0.000 3.022 195 T HA 0.094 4.445 4.350 0.000 0.000 0.250 195 T C 0.876 175.590 174.700 0.023 0.000 1.060 195 T CA -0.388 61.707 62.100 -0.009 0.000 1.013 195 T CB -0.454 68.400 68.868 -0.023 0.000 0.982 195 T HN -0.041 nan 8.240 nan 0.000 0.508 196 V N 1.724 121.674 119.914 0.061 0.000 2.763 196 V HA 0.281 4.401 4.120 0.000 0.000 0.306 196 V C 1.558 177.658 176.094 0.010 0.000 1.059 196 V CA -0.205 62.116 62.300 0.036 0.000 1.138 196 V CB -0.106 31.732 31.823 0.025 0.000 0.940 196 V HN 0.332 nan 8.190 nan 0.000 0.489 197 N N 2.498 121.190 118.700 -0.013 0.000 2.104 197 N HA -0.142 4.598 4.740 0.000 0.000 0.190 197 N C 0.790 176.287 175.510 -0.021 0.000 1.024 197 N CA 1.642 54.682 53.050 -0.016 0.000 0.853 197 N CB 0.080 38.553 38.487 -0.023 0.000 1.008 197 N HN 0.966 nan 8.380 nan 0.000 0.424 198 S N -1.259 114.414 115.700 -0.046 0.000 2.614 198 S HA 0.248 4.718 4.470 0.000 0.000 0.275 198 S C 0.378 174.915 174.600 -0.104 0.000 1.161 198 S CA -0.851 57.315 58.200 -0.058 0.000 0.969 198 S CB 0.698 63.860 63.200 -0.062 0.000 1.059 198 S HN 0.270 nan 8.310 nan 0.000 0.482 199 L N 3.609 124.780 121.223 -0.087 0.000 2.012 199 L HA -0.070 4.270 4.340 0.000 0.000 0.210 199 L C 2.437 179.170 176.870 -0.230 0.000 1.073 199 L CA 2.130 56.885 54.840 -0.143 0.000 0.748 199 L CB -0.313 41.672 42.059 -0.122 0.000 0.891 199 L HN 0.962 nan 8.230 nan 0.000 0.431 200 E N -0.141 119.959 120.200 -0.166 0.000 2.058 200 E HA -0.278 4.072 4.350 0.000 0.000 0.194 200 E C 1.956 178.472 176.600 -0.140 0.000 0.997 200 E CA 1.633 57.947 56.400 -0.143 0.000 0.801 200 E CB 0.024 29.666 29.700 -0.097 0.000 0.746 200 E HN 0.509 nan 8.360 nan 0.000 0.450 201 E N -0.108 120.009 120.200 -0.137 0.000 2.077 201 E HA -0.202 4.148 4.350 0.000 0.000 0.193 201 E C 2.057 178.545 176.600 -0.186 0.000 0.989 201 E CA 0.796 57.120 56.400 -0.127 0.000 0.800 201 E CB -0.134 29.506 29.700 -0.101 0.000 0.746 201 E HN 0.364 nan 8.360 nan 0.000 0.452 202 A N 1.316 123.944 122.820 -0.319 0.000 1.877 202 A HA -0.167 4.153 4.320 0.000 0.000 0.216 202 A C 2.215 179.490 177.584 -0.515 0.000 1.186 202 A CA 1.092 52.790 52.037 -0.565 0.000 0.620 202 A CB -0.675 17.669 19.000 -1.093 0.000 0.822 202 A HN 0.124 nan 8.150 nan 0.000 0.443 203 L N -0.940 120.046 121.223 -0.395 0.000 2.046 203 L HA -0.193 4.147 4.340 0.000 0.000 0.208 203 L C 2.613 179.542 176.870 0.098 0.000 1.077 203 L CA 1.816 56.640 54.840 -0.026 0.000 0.747 203 L CB -0.356 41.696 42.059 -0.012 0.000 0.896 203 L HN 0.344 nan 8.230 nan 0.000 0.432 204 K N 0.862 121.253 120.400 -0.015 0.000 2.057 204 K HA -0.220 4.101 4.320 0.000 0.000 0.207 204 K C 2.100 178.680 176.600 -0.033 0.000 1.049 204 K CA 1.582 57.855 56.287 -0.023 0.000 0.931 204 K CB -0.138 32.335 32.500 -0.045 0.000 0.714 204 K HN 0.061 nan 8.250 nan 0.000 0.440 205 K N -0.499 119.874 120.400 -0.045 0.000 2.097 205 K HA -0.054 4.266 4.320 0.000 0.000 0.205 205 K C 1.856 178.462 176.600 0.010 0.000 1.050 205 K CA 1.229 57.498 56.287 -0.029 0.000 0.938 205 K CB -0.238 32.236 32.500 -0.043 0.000 0.718 205 K HN 0.193 nan 8.250 nan 0.000 0.442 206 A N 0.009 122.864 122.820 0.058 0.000 2.015 206 A HA -0.042 4.278 4.320 0.000 0.000 0.219 206 A C 1.086 178.714 177.584 0.073 0.000 1.163 206 A CA 1.394 53.519 52.037 0.146 0.000 0.646 206 A CB -0.048 19.151 19.000 0.332 0.000 0.806 206 A HN 0.247 nan 8.150 nan 0.000 0.448 207 S N -1.566 114.113 115.700 -0.035 0.000 2.397 207 S HA 0.447 4.918 4.470 0.000 0.000 0.190 207 S C -2.520 171.950 174.600 -0.216 0.000 1.100 207 S CA -0.849 57.219 58.200 -0.220 0.000 1.150 207 S CB 0.905 63.729 63.200 -0.626 0.000 1.302 207 S HN -0.002 nan 8.310 nan 0.000 0.417 208 P HA -0.122 nan 4.420 nan 0.000 0.216 208 P C 0.710 177.947 177.300 -0.105 0.000 1.150 208 P CA 1.276 64.321 63.100 -0.091 0.000 0.843 208 P CB 0.019 31.682 31.700 -0.062 0.000 0.787 209 D N -1.883 118.439 120.400 -0.129 0.000 2.325 209 D HA 0.219 4.860 4.640 0.000 0.000 0.225 209 D C 1.026 177.241 176.300 -0.143 0.000 1.096 209 D CA 0.219 54.153 54.000 -0.109 0.000 0.844 209 D CB -0.541 40.212 40.800 -0.078 0.000 0.925 209 D HN 0.174 nan 8.370 nan 0.000 0.513 210 G N -0.419 108.232 108.800 -0.249 0.000 2.627 210 G HA2 -0.134 3.826 3.960 0.000 0.000 0.214 210 G HA3 -0.134 3.826 3.960 0.000 0.000 0.214 210 G C -1.356 173.243 174.900 -0.500 0.000 1.331 210 G CA -0.752 44.184 45.100 -0.273 0.000 0.891 210 G HN 0.190 nan 8.290 nan 0.000 0.539 211 Y N 0.048 120.373 120.300 0.043 0.000 2.425 211 Y HA 0.542 5.092 4.550 0.000 0.000 0.344 211 Y C 0.968 176.916 175.900 0.081 0.000 0.969 211 Y CA -0.330 57.811 58.100 0.069 0.000 1.052 211 Y CB 2.270 40.783 38.460 0.088 0.000 1.215 211 Y HN 0.551 nan 8.280 nan 0.000 0.451 212 D N 0.646 121.174 120.400 0.214 0.000 2.162 212 D HA 0.001 4.642 4.640 0.000 0.000 0.203 212 D C -0.095 176.315 176.300 0.184 0.000 0.967 212 D CA 1.196 55.293 54.000 0.162 0.000 0.840 212 D CB 0.405 41.272 40.800 0.112 0.000 0.972 212 D HN 0.393 nan 8.370 nan 0.000 0.482 213 c N -0.160 118.575 118.600 0.226 0.000 2.701 213 c HA 0.559 5.129 4.570 0.000 0.000 0.336 213 c C -1.763 172.503 174.090 0.293 0.000 1.123 213 c CA -1.113 55.345 56.329 0.214 0.000 1.326 213 c CB 0.087 42.687 42.510 0.151 0.000 1.833 213 c HN 0.236 nan 8.230 nan 0.000 0.473 214 Y N 4.944 125.317 120.300 0.123 0.000 2.334 214 Y HA 0.592 5.142 4.550 0.000 0.000 0.336 214 Y C -1.041 174.948 175.900 0.149 0.000 0.960 214 Y CA -1.760 56.408 58.100 0.114 0.000 1.164 214 Y CB 0.906 39.408 38.460 0.070 0.000 1.155 214 Y HN 0.785 nan 8.280 nan 0.000 0.478 215 F N 6.805 126.658 119.950 -0.162 0.000 2.405 215 F HA 0.237 4.764 4.527 0.000 0.000 0.358 215 F C -0.039 175.397 175.800 -0.608 0.000 1.151 215 F CA -0.477 57.375 58.000 -0.245 0.000 1.161 215 F CB 0.136 39.110 39.000 -0.042 0.000 1.245 215 F HN 0.511 nan 8.300 nan 0.000 0.545 216 D N 4.670 124.573 120.400 -0.830 0.000 2.339 216 D HA 0.112 4.752 4.640 0.000 0.000 0.241 216 D C 0.262 176.430 176.300 -0.220 0.000 1.183 216 D CA 0.167 53.726 54.000 -0.736 0.000 0.859 216 D CB 0.522 40.941 40.800 -0.636 0.000 1.067 216 D HN 0.480 nan 8.370 nan 0.000 0.484 217 N N 2.453 121.114 118.700 -0.065 0.000 2.220 217 N HA -0.002 4.738 4.740 0.000 0.000 0.195 217 N C 1.343 176.774 175.510 -0.131 0.000 1.123 217 N CA 0.376 53.416 53.050 -0.016 0.000 0.874 217 N CB 1.090 39.610 38.487 0.056 0.000 0.995 217 N HN 0.433 nan 8.380 nan 0.000 0.498 218 V N -3.754 116.060 119.914 -0.165 0.000 3.359 218 V HA 0.496 4.617 4.120 0.000 0.000 0.245 218 V C 1.222 177.233 176.094 -0.138 0.000 1.247 218 V CA 0.722 62.881 62.300 -0.234 0.000 1.145 218 V CB -0.117 31.465 31.823 -0.403 0.000 0.906 218 V HN 0.176 nan 8.190 nan 0.000 0.464 219 G N 0.746 109.544 108.800 -0.004 0.000 2.564 219 G HA2 0.184 4.144 3.960 0.000 0.000 0.273 219 G HA3 0.184 4.144 3.960 0.000 0.000 0.273 219 G C 1.171 176.122 174.900 0.085 0.000 1.242 219 G CA 0.666 45.803 45.100 0.062 0.000 0.951 219 G HN 2.297 nan 8.290 nan 0.000 0.564 220 G N -1.443 107.395 108.800 0.063 0.000 2.582 220 G HA2 -0.127 3.833 3.960 0.000 0.000 0.288 220 G HA3 -0.127 3.833 3.960 0.000 0.000 0.288 220 G C 0.843 175.795 174.900 0.087 0.000 1.247 220 G CA 1.519 46.656 45.100 0.062 0.000 0.972 220 G HN 1.773 nan 8.290 nan 0.000 0.557 221 E N -0.423 119.825 120.200 0.080 0.000 2.153 221 E HA 0.050 4.400 4.350 0.000 0.000 0.194 221 E C 2.122 178.770 176.600 0.080 0.000 0.988 221 E CA 1.699 58.141 56.400 0.069 0.000 0.811 221 E CB -0.173 29.564 29.700 0.062 0.000 0.746 221 E HN 0.454 nan 8.360 nan 0.000 0.466 222 F N 0.737 120.669 119.950 -0.030 0.000 2.102 222 F HA -0.196 4.331 4.527 0.000 0.000 0.298 222 F C 2.008 177.779 175.800 -0.048 0.000 1.105 222 F CA 1.032 59.000 58.000 -0.053 0.000 1.239 222 F CB -0.140 38.795 39.000 -0.107 0.000 0.991 222 F HN 0.095 nan 8.300 nan 0.000 0.474 223 L N 1.211 122.615 121.223 0.301 0.000 2.012 223 L HA -0.260 4.080 4.340 0.000 0.000 0.210 223 L C 2.001 178.910 176.870 0.065 0.000 1.073 223 L CA 1.954 56.946 54.840 0.254 0.000 0.748 223 L CB -1.295 40.929 42.059 0.276 0.000 0.891 223 L HN 0.082 nan 8.230 nan 0.000 0.431 224 N N -0.612 118.112 118.700 0.040 0.000 2.061 224 N HA -0.179 4.562 4.740 0.000 0.000 0.193 224 N C 1.746 177.223 175.510 -0.055 0.000 1.030 224 N CA 2.081 55.132 53.050 0.001 0.000 0.856 224 N CB -0.874 37.617 38.487 0.007 0.000 1.023 224 N HN 0.450 nan 8.380 nan 0.000 0.424 225 T N 0.910 115.393 114.554 -0.118 0.000 2.746 225 T HA -0.030 4.320 4.350 0.000 0.000 0.267 225 T C 2.148 176.717 174.700 -0.218 0.000 1.039 225 T CA 0.723 62.716 62.100 -0.177 0.000 1.142 225 T CB -0.323 68.390 68.868 -0.259 0.000 0.866 225 T HN -0.014 nan 8.240 nan 0.000 0.444 226 V N 1.860 121.585 119.914 -0.314 0.000 2.392 226 V HA -0.139 3.981 4.120 0.000 0.000 0.249 226 V C 2.461 178.471 176.094 -0.141 0.000 1.059 226 V CA 1.354 63.447 62.300 -0.345 0.000 1.051 226 V CB -0.793 30.659 31.823 -0.619 0.000 0.658 226 V HN 0.482 nan 8.190 nan 0.000 0.455 227 L N 0.978 122.163 121.223 -0.063 0.000 2.081 227 L HA -0.201 4.139 4.340 0.000 0.000 0.212 227 L C 2.631 179.503 176.870 0.003 0.000 1.080 227 L CA 1.963 56.804 54.840 0.001 0.000 0.754 227 L CB -0.894 41.172 42.059 0.013 0.000 0.893 227 L HN 0.591 nan 8.230 nan 0.000 0.433 228 S N -1.296 114.394 115.700 -0.017 0.000 2.481 228 S HA -0.179 4.292 4.470 0.000 0.000 0.231 228 S C 1.744 176.352 174.600 0.015 0.000 0.996 228 S CA 0.677 58.875 58.200 -0.003 0.000 0.942 228 S CB -0.074 63.115 63.200 -0.018 0.000 0.768 228 S HN 0.373 nan 8.310 nan 0.000 0.520 229 Q N 0.108 119.929 119.800 0.034 0.000 2.282 229 Q HA 0.393 4.733 4.340 0.000 0.000 0.206 229 Q C -0.183 175.925 176.000 0.180 0.000 0.878 229 Q CA 0.038 55.906 55.803 0.109 0.000 0.944 229 Q CB 0.262 29.112 28.738 0.188 0.000 1.100 229 Q HN 0.457 nan 8.270 nan 0.000 0.509 230 M N 0.860 120.538 119.600 0.130 0.000 2.242 230 M HA 0.171 4.651 4.480 0.000 0.000 0.344 230 M C 0.135 176.491 176.300 0.092 0.000 1.140 230 M CA 0.174 55.563 55.300 0.149 0.000 1.160 230 M CB 0.525 33.195 32.600 0.117 0.000 1.491 230 M HN -0.064 nan 8.290 nan 0.000 0.459 231 K N 0.931 121.390 120.400 0.098 0.000 2.180 231 K HA 0.120 4.440 4.320 0.000 0.000 0.251 231 K C -0.557 176.071 176.600 0.047 0.000 1.014 231 K CA -0.635 55.691 56.287 0.064 0.000 0.913 231 K CB 0.400 32.946 32.500 0.077 0.000 1.008 231 K HN 0.472 nan 8.250 nan 0.000 0.490 232 D N 0.664 121.069 120.400 0.008 0.000 2.472 232 D HA -0.032 4.608 4.640 0.000 0.000 0.237 232 D C 0.106 176.393 176.300 -0.022 0.000 1.141 232 D CA 0.612 54.519 54.000 -0.155 0.000 0.875 232 D CB -0.021 40.638 40.800 -0.235 0.000 1.192 232 D HN 0.454 nan 8.370 nan 0.000 0.450 233 F N -1.521 118.462 119.950 0.054 0.000 2.973 233 F HA -0.189 4.338 4.527 0.000 0.000 0.299 233 F C 1.382 177.217 175.800 0.057 0.000 0.737 233 F CA 0.620 58.650 58.000 0.050 0.000 1.151 233 F CB -2.005 37.019 39.000 0.041 0.000 1.440 233 F HN 0.401 nan 8.300 nan 0.000 0.367 234 G N 0.662 109.558 108.800 0.160 0.000 2.554 234 G HA2 0.338 4.298 3.960 0.000 0.000 0.238 234 G HA3 0.338 4.298 3.960 0.000 0.000 0.238 234 G C -0.201 174.783 174.900 0.140 0.000 1.259 234 G CA -0.264 44.927 45.100 0.151 0.000 0.843 234 G HN 0.222 nan 8.290 nan 0.000 0.582 235 K N 0.296 120.779 120.400 0.137 0.000 2.244 235 K HA 0.559 4.879 4.320 0.000 0.000 0.260 235 K C -0.941 175.730 176.600 0.118 0.000 0.951 235 K CA -0.621 55.735 56.287 0.114 0.000 0.826 235 K CB 1.136 33.691 32.500 0.091 0.000 1.108 235 K HN 0.209 nan 8.250 nan 0.000 0.433 236 I N 3.455 124.082 120.570 0.095 0.000 2.389 236 I HA 0.395 4.566 4.170 0.000 0.000 0.288 236 I C -0.544 175.567 176.117 -0.009 0.000 0.999 236 I CA -0.451 60.893 61.300 0.073 0.000 1.129 236 I CB 1.911 39.984 38.000 0.122 0.000 1.288 236 I HN 0.707 nan 8.210 nan 0.000 0.444 237 A N 7.534 130.286 122.820 -0.114 0.000 2.294 237 A HA 0.556 4.877 4.320 0.000 0.000 0.316 237 A C -0.069 177.414 177.584 -0.168 0.000 1.359 237 A CA -0.432 51.525 52.037 -0.135 0.000 0.956 237 A CB -0.193 18.604 19.000 -0.339 0.000 1.155 237 A HN 0.545 nan 8.150 nan 0.000 0.544 238 I N 3.562 124.121 120.570 -0.017 0.000 2.293 238 I HA 0.005 4.175 4.170 0.000 0.000 0.299 238 I C 1.280 177.274 176.117 -0.204 0.000 1.153 238 I CA 0.149 61.394 61.300 -0.093 0.000 1.302 238 I CB -0.002 37.980 38.000 -0.029 0.000 1.460 238 I HN 0.849 nan 8.210 nan 0.000 0.552 239 C N 4.964 124.071 119.300 -0.321 0.000 2.519 239 C HA 0.454 4.914 4.460 0.000 0.000 0.281 239 C C 1.174 176.009 174.990 -0.257 0.000 1.331 239 C CA 0.824 59.526 59.018 -0.526 0.000 1.725 239 C CB -0.192 27.391 27.740 -0.262 0.000 2.079 239 C HN 0.822 nan 8.230 nan 0.000 0.496 240 G N -1.659 107.078 108.800 -0.105 0.000 2.645 240 G HA2 0.596 4.556 3.960 0.000 0.000 0.292 240 G HA3 0.596 4.556 3.960 0.000 0.000 0.292 240 G C -1.270 173.612 174.900 -0.030 0.000 1.415 240 G CA 0.317 45.431 45.100 0.023 0.000 0.785 240 G HN 0.980 nan 8.290 nan 0.000 0.483 241 A N -0.106 122.667 122.820 -0.079 0.000 3.339 241 A HA 0.443 4.763 4.320 0.000 0.000 0.219 241 A C 0.945 178.114 177.584 -0.693 0.000 0.974 241 A CA -0.150 51.770 52.037 -0.194 0.000 1.050 241 A CB -0.293 18.722 19.000 0.025 0.000 1.271 241 A HN 0.976 nan 8.150 nan 0.000 0.565 242 I N 0.566 120.561 120.570 -0.959 0.000 2.502 242 I HA -0.254 3.916 4.170 0.000 0.000 0.258 242 I C 2.343 178.107 176.117 -0.588 0.000 1.172 242 I CA 2.134 62.705 61.300 -1.215 0.000 1.430 242 I CB 0.259 37.892 38.000 -0.611 0.000 1.086 242 I HN 0.600 nan 8.210 nan 0.000 0.440 243 S N -0.153 115.335 115.700 -0.352 0.000 2.507 243 S HA -0.091 4.379 4.470 0.000 0.000 0.235 243 S C 1.489 176.038 174.600 -0.085 0.000 0.988 243 S CA 0.913 59.010 58.200 -0.172 0.000 0.944 243 S CB -0.490 62.637 63.200 -0.121 0.000 0.762 243 S HN 0.485 nan 8.310 nan 0.000 0.526 244 V N -4.015 115.852 119.914 -0.077 0.000 3.477 244 V HA 0.397 4.517 4.120 0.000 0.000 0.297 244 V C 1.504 177.717 176.094 0.198 0.000 1.433 244 V CA -0.440 61.895 62.300 0.059 0.000 1.052 244 V CB -1.213 30.660 31.823 0.083 0.000 0.895 244 V HN 0.250 nan 8.190 nan 0.000 0.438 245 Y N 2.085 122.399 120.300 0.024 0.000 2.315 245 Y HA -0.000 4.550 4.550 0.000 0.000 0.288 245 Y C 2.151 178.078 175.900 0.045 0.000 1.154 245 Y CA 1.194 59.318 58.100 0.041 0.000 1.229 245 Y CB -0.810 37.674 38.460 0.040 0.000 0.980 245 Y HN 0.426 nan 8.280 nan 0.000 0.540 246 N N 0.216 119.021 118.700 0.175 0.000 2.412 246 N HA -0.013 4.728 4.740 0.000 0.000 0.184 246 N C 0.422 175.989 175.510 0.094 0.000 1.101 246 N CA 0.336 53.452 53.050 0.110 0.000 0.881 246 N CB 0.089 38.608 38.487 0.053 0.000 0.969 246 N HN 0.503 nan 8.380 nan 0.000 0.459 247 R N -0.563 119.997 120.500 0.099 0.000 2.711 247 R HA 0.348 4.688 4.340 0.000 0.000 0.350 247 R C 0.393 176.740 176.300 0.078 0.000 1.146 247 R CA -0.286 55.859 56.100 0.075 0.000 1.190 247 R CB -0.236 30.099 30.300 0.057 0.000 1.312 247 R HN -0.187 nan 8.270 nan 0.000 0.635 248 M N 0.440 120.094 119.600 0.090 0.000 2.358 248 M HA -0.064 4.416 4.480 0.000 0.000 0.264 248 M C 0.293 176.624 176.300 0.050 0.000 1.064 248 M CA 1.426 56.774 55.300 0.079 0.000 1.093 248 M CB -0.398 32.246 32.600 0.073 0.000 1.401 248 M HN 0.286 nan 8.290 nan 0.000 0.440 249 D N 0.187 120.612 120.400 0.041 0.000 2.323 249 D HA 0.014 4.654 4.640 0.000 0.000 0.209 249 D C 0.434 176.750 176.300 0.027 0.000 0.973 249 D CA 0.595 54.611 54.000 0.027 0.000 0.874 249 D CB 0.259 41.070 40.800 0.019 0.000 0.930 249 D HN 0.458 nan 8.370 nan 0.000 0.521 250 Q N 0.763 120.583 119.800 0.033 0.000 3.244 250 Q HA 0.302 4.642 4.340 0.000 0.000 0.249 250 Q C -0.541 175.480 176.000 0.035 0.000 0.951 250 Q CA -0.219 55.602 55.803 0.030 0.000 0.740 250 Q CB 1.667 30.422 28.738 0.028 0.000 1.334 250 Q HN 0.082 nan 8.270 nan 0.000 0.448 251 L N 3.066 124.311 121.223 0.036 0.000 2.439 251 L HA 0.297 4.637 4.340 0.000 0.000 0.269 251 L C -1.405 175.485 176.870 0.034 0.000 1.179 251 L CA -1.364 53.500 54.840 0.040 0.000 0.828 251 L CB -0.098 41.985 42.059 0.041 0.000 1.106 251 L HN 0.225 nan 8.230 nan 0.000 0.467 252 P HA 0.227 nan 4.420 nan 0.000 0.273 252 P C -2.530 174.787 177.300 0.028 0.000 1.250 252 P CA -1.196 61.923 63.100 0.031 0.000 0.793 252 P CB -0.501 31.220 31.700 0.035 0.000 1.011 253 P HA 0.058 nan 4.420 nan 0.000 0.263 253 P C 0.621 177.934 177.300 0.022 0.000 1.175 253 P CA 0.561 63.673 63.100 0.020 0.000 0.761 253 P CB -0.051 31.659 31.700 0.016 0.000 0.794 254 G N 3.752 112.563 108.800 0.018 0.000 2.651 254 G HA2 0.345 4.305 3.960 0.000 0.000 0.260 254 G HA3 0.345 4.305 3.960 0.000 0.000 0.260 254 G C -2.276 172.634 174.900 0.016 0.000 1.216 254 G CA -0.885 44.227 45.100 0.019 0.000 0.913 254 G HN 0.396 nan 8.290 nan 0.000 0.535 255 P HA 0.155 nan 4.420 nan 0.000 0.274 255 P C -0.135 177.164 177.300 -0.002 0.000 1.231 255 P CA -0.215 62.892 63.100 0.013 0.000 0.790 255 P CB 1.287 33.000 31.700 0.022 0.000 0.951 256 S N 2.471 118.166 115.700 -0.008 0.000 2.510 256 S HA 0.170 4.640 4.470 0.000 0.000 0.279 256 S C -1.445 173.129 174.600 -0.044 0.000 1.284 256 S CA -1.152 57.036 58.200 -0.021 0.000 1.059 256 S CB -0.158 63.033 63.200 -0.015 0.000 0.901 256 S HN 0.237 nan 8.310 nan 0.000 0.491 257 P HA -0.046 nan 4.420 nan 0.000 0.218 257 P C 1.205 178.389 177.300 -0.192 0.000 1.149 257 P CA 0.794 63.831 63.100 -0.106 0.000 0.817 257 P CB 0.159 31.799 31.700 -0.101 0.000 0.785 258 E N -0.337 119.754 120.200 -0.182 0.000 2.049 258 E HA -0.166 4.184 4.350 0.000 0.000 0.198 258 E C 2.025 178.520 176.600 -0.175 0.000 1.007 258 E CA 1.666 57.912 56.400 -0.256 0.000 0.809 258 E CB -0.440 29.251 29.700 -0.015 0.000 0.749 258 E HN 0.223 nan 8.360 nan 0.000 0.450 259 S N 0.794 116.460 115.700 -0.058 0.000 2.348 259 S HA -0.148 4.322 4.470 0.000 0.000 0.221 259 S C 2.106 176.680 174.600 -0.044 0.000 1.033 259 S CA 0.945 59.135 58.200 -0.016 0.000 1.010 259 S CB -0.271 62.927 63.200 -0.004 0.000 0.891 259 S HN 0.210 nan 8.310 nan 0.000 0.442 260 I N 1.231 121.763 120.570 -0.063 0.000 2.208 260 I HA -0.214 3.956 4.170 0.000 0.000 0.245 260 I C 2.073 178.137 176.117 -0.088 0.000 1.097 260 I CA 1.333 62.600 61.300 -0.055 0.000 1.363 260 I CB -0.443 37.532 38.000 -0.042 0.000 1.051 260 I HN 0.254 nan 8.210 nan 0.000 0.413 261 I N -0.656 119.813 120.570 -0.170 0.000 2.162 261 I HA -0.270 3.900 4.170 0.000 0.000 0.238 261 I C 2.475 178.517 176.117 -0.125 0.000 1.076 261 I CA 1.331 62.508 61.300 -0.205 0.000 1.353 261 I CB -0.542 37.234 38.000 -0.373 0.000 1.063 261 I HN 0.082 nan 8.210 nan 0.000 0.408 262 Y N 1.412 121.680 120.300 -0.053 0.000 2.274 262 Y HA -0.150 4.400 4.550 0.000 0.000 0.290 262 Y C 2.271 178.097 175.900 -0.124 0.000 1.145 262 Y CA 0.929 58.987 58.100 -0.071 0.000 1.203 262 Y CB -0.733 37.697 38.460 -0.051 0.000 0.984 262 Y HN 0.135 nan 8.280 nan 0.000 0.533 263 K N 0.053 120.456 120.400 0.004 0.000 2.393 263 K HA 0.021 4.341 4.320 0.000 0.000 0.193 263 K C -0.012 176.435 176.600 -0.255 0.000 1.026 263 K CA 0.197 56.414 56.287 -0.117 0.000 1.064 263 K CB 0.063 32.529 32.500 -0.057 0.000 0.833 263 K HN 0.280 nan 8.250 nan 0.000 0.521 264 Q N 1.199 120.893 119.800 -0.176 0.000 2.453 264 Q HA -0.183 4.157 4.340 0.000 0.000 0.330 264 Q C -0.866 175.084 176.000 -0.083 0.000 1.417 264 Q CA 0.287 55.996 55.803 -0.156 0.000 0.902 264 Q CB -1.919 26.649 28.738 -0.282 0.000 1.154 264 Q HN 0.370 nan 8.270 nan 0.000 0.395 265 L N 0.515 121.720 121.223 -0.030 0.000 2.395 265 L HA 0.363 4.703 4.340 0.000 0.000 0.269 265 L C 0.789 177.694 176.870 0.058 0.000 1.133 265 L CA -0.128 54.729 54.840 0.027 0.000 0.812 265 L CB 0.630 42.709 42.059 0.032 0.000 1.125 265 L HN 0.166 nan 8.230 nan 0.000 0.452 266 R N 3.350 123.900 120.500 0.085 0.000 2.288 266 R HA 0.555 4.895 4.340 0.000 0.000 0.326 266 R C -0.984 175.361 176.300 0.075 0.000 0.959 266 R CA -0.332 55.818 56.100 0.083 0.000 0.834 266 R CB 1.147 31.506 30.300 0.098 0.000 1.157 266 R HN 0.496 nan 8.270 nan 0.000 0.470 267 I N 2.002 122.611 120.570 0.064 0.000 2.354 267 I HA 0.275 4.445 4.170 0.000 0.000 0.292 267 I C -0.089 176.065 176.117 0.061 0.000 0.989 267 I CA -0.377 60.960 61.300 0.061 0.000 1.188 267 I CB 1.688 39.722 38.000 0.056 0.000 1.342 267 I HN 0.555 nan 8.210 nan 0.000 0.457 268 E N 4.803 125.045 120.200 0.069 0.000 2.263 268 E HA 0.535 4.885 4.350 0.000 0.000 0.268 268 E C -0.746 175.940 176.600 0.144 0.000 0.884 268 E CA -0.642 55.813 56.400 0.093 0.000 0.766 268 E CB 1.935 31.692 29.700 0.095 0.000 1.196 268 E HN 0.734 nan 8.360 nan 0.000 0.416 269 G N 3.128 112.002 108.800 0.123 0.000 2.448 269 G HA2 0.569 4.529 3.960 0.000 0.000 0.285 269 G HA3 0.569 4.529 3.960 0.000 0.000 0.285 269 G C -0.805 174.232 174.900 0.229 0.000 1.176 269 G CA -0.403 44.765 45.100 0.114 0.000 0.852 269 G HN 0.466 nan 8.290 nan 0.000 0.530 270 F N -0.270 119.698 119.950 0.030 0.000 2.686 270 F HA 0.750 5.277 4.527 0.000 0.000 0.311 270 F C -0.931 174.925 175.800 0.093 0.000 1.128 270 F CA -1.756 56.292 58.000 0.080 0.000 0.946 270 F CB 1.522 40.649 39.000 0.211 0.000 1.336 270 F HN 0.608 nan 8.300 nan 0.000 0.457 271 I N 0.435 121.094 120.570 0.147 0.000 2.582 271 I HA 0.538 4.708 4.170 0.000 0.000 0.292 271 I C 0.471 176.724 176.117 0.226 0.000 1.066 271 I CA -1.340 59.978 61.300 0.030 0.000 1.053 271 I CB 2.118 40.141 38.000 0.038 0.000 1.241 271 I HN 0.747 nan 8.210 nan 0.000 0.421 272 V N 2.535 122.486 119.914 0.061 0.000 2.370 272 V HA -0.334 3.786 4.120 0.000 0.000 0.252 272 V C 1.953 178.102 176.094 0.091 0.000 1.068 272 V CA 1.897 64.286 62.300 0.149 0.000 1.061 272 V CB -1.758 29.953 31.823 -0.186 0.000 0.656 272 V HN 0.867 nan 8.190 nan 0.000 0.455 273 Y N 0.584 120.994 120.300 0.183 0.000 2.556 273 Y HA -0.096 4.455 4.550 0.000 0.000 0.290 273 Y C 2.668 178.549 175.900 -0.032 0.000 1.149 273 Y CA 1.141 59.284 58.100 0.071 0.000 1.329 273 Y CB -0.900 37.568 38.460 0.012 0.000 0.975 273 Y HN 0.182 nan 8.280 nan 0.000 0.561 274 R N -0.142 120.320 120.500 -0.064 0.000 2.096 274 R HA -0.127 4.214 4.340 0.000 0.000 0.235 274 R C -0.125 175.833 176.300 -0.571 0.000 1.127 274 R CA 0.784 56.604 56.100 -0.465 0.000 0.968 274 R CB -0.086 29.598 30.300 -1.027 0.000 0.861 274 R HN 0.257 nan 8.270 nan 0.000 0.440 275 W N 2.213 123.351 121.300 -0.270 0.000 2.316 275 W HA 0.299 4.959 4.660 0.000 0.000 0.308 275 W C -0.019 176.386 176.519 -0.190 0.000 1.106 275 W CA -0.596 56.492 57.345 -0.429 0.000 1.262 275 W CB 0.990 29.664 29.460 -1.309 0.000 1.233 275 W HN 0.171 nan 8.180 nan 0.000 0.447 276 Q N 0.658 120.496 119.800 0.063 0.000 2.892 276 Q HA 0.597 4.937 4.340 0.000 0.000 0.307 276 Q C 0.643 176.698 176.000 0.092 0.000 1.039 276 Q CA -0.382 55.475 55.803 0.090 0.000 0.792 276 Q CB 1.667 30.440 28.738 0.057 0.000 1.504 276 Q HN 0.620 nan 8.270 nan 0.000 0.487 277 G N 1.317 110.167 108.800 0.083 0.000 2.566 277 G HA2 -0.334 3.626 3.960 0.000 0.000 0.280 277 G HA3 -0.334 3.626 3.960 0.000 0.000 0.280 277 G C 0.404 175.354 174.900 0.083 0.000 1.225 277 G CA 0.600 45.744 45.100 0.073 0.000 0.966 277 G HN 0.652 nan 8.290 nan 0.000 0.560 278 D N -0.282 120.163 120.400 0.074 0.000 2.117 278 D HA -0.086 4.554 4.640 0.000 0.000 0.197 278 D C 2.564 178.922 176.300 0.097 0.000 0.987 278 D CA 1.643 55.687 54.000 0.072 0.000 0.829 278 D CB -0.503 40.332 40.800 0.059 0.000 0.961 278 D HN 0.410 nan 8.370 nan 0.000 0.460 279 V N 1.185 121.182 119.914 0.139 0.000 2.407 279 V HA -0.233 3.887 4.120 0.000 0.000 0.248 279 V C 2.472 178.731 176.094 0.276 0.000 1.055 279 V CA 1.848 64.278 62.300 0.217 0.000 1.049 279 V CB -0.220 31.772 31.823 0.282 0.000 0.662 279 V HN 0.077 nan 8.190 nan 0.000 0.455 280 R N -0.358 120.292 120.500 0.250 0.000 2.075 280 R HA -0.209 4.131 4.340 0.000 0.000 0.232 280 R C 2.305 178.671 176.300 0.111 0.000 1.126 280 R CA 2.081 58.341 56.100 0.267 0.000 0.963 280 R CB -0.318 30.110 30.300 0.214 0.000 0.858 280 R HN 0.664 nan 8.270 nan 0.000 0.435 281 E N 0.654 120.900 120.200 0.077 0.000 2.110 281 E HA -0.183 4.167 4.350 0.000 0.000 0.193 281 E C 1.850 178.429 176.600 -0.034 0.000 0.988 281 E CA 1.255 57.670 56.400 0.026 0.000 0.804 281 E CB 0.046 29.768 29.700 0.036 0.000 0.745 281 E HN 0.032 nan 8.360 nan 0.000 0.458 282 K N 0.097 120.482 120.400 -0.026 0.000 2.057 282 K HA -0.035 4.285 4.320 0.000 0.000 0.207 282 K C 1.938 178.409 176.600 -0.216 0.000 1.049 282 K CA 1.163 57.405 56.287 -0.076 0.000 0.931 282 K CB -0.434 32.063 32.500 -0.006 0.000 0.714 282 K HN 0.215 nan 8.250 nan 0.000 0.440 283 A N 1.272 123.891 122.820 -0.334 0.000 1.902 283 A HA -0.125 4.195 4.320 0.000 0.000 0.217 283 A C 2.368 179.563 177.584 -0.648 0.000 1.181 283 A CA 1.207 52.691 52.037 -0.922 0.000 0.623 283 A CB -0.588 17.591 19.000 -1.368 0.000 0.818 283 A HN 0.279 nan 8.150 nan 0.000 0.443 284 L N -0.951 120.071 121.223 -0.335 0.000 2.046 284 L HA -0.206 4.134 4.340 0.000 0.000 0.208 284 L C 2.896 179.637 176.870 -0.215 0.000 1.077 284 L CA 1.100 55.821 54.840 -0.199 0.000 0.747 284 L CB -0.451 41.571 42.059 -0.062 0.000 0.896 284 L HN 0.320 nan 8.230 nan 0.000 0.432 285 R N 0.068 120.436 120.500 -0.219 0.000 2.073 285 R HA -0.145 4.195 4.340 0.000 0.000 0.234 285 R C 1.820 177.907 176.300 -0.354 0.000 1.134 285 R CA 1.427 57.391 56.100 -0.226 0.000 0.952 285 R CB -0.898 29.296 30.300 -0.175 0.000 0.850 285 R HN 0.397 nan 8.270 nan 0.000 0.433 286 D N 0.903 121.011 120.400 -0.488 0.000 2.097 286 D HA -0.116 4.524 4.640 0.000 0.000 0.195 286 D C 2.190 177.933 176.300 -0.928 0.000 0.989 286 D CA 0.904 54.366 54.000 -0.897 0.000 0.827 286 D CB -0.343 39.884 40.800 -0.955 0.000 0.966 286 D HN 0.120 nan 8.370 nan 0.000 0.456 287 L N -0.037 120.915 121.223 -0.451 0.000 2.012 287 L HA -0.216 4.124 4.340 0.000 0.000 0.210 287 L C 2.438 179.247 176.870 -0.101 0.000 1.073 287 L CA 0.981 55.776 54.840 -0.076 0.000 0.748 287 L CB -0.397 41.636 42.059 -0.044 0.000 0.891 287 L HN 0.072 nan 8.230 nan 0.000 0.431 288 M N 0.287 119.763 119.600 -0.206 0.000 2.080 288 M HA -0.255 4.225 4.480 0.000 0.000 0.260 288 M C 2.230 178.414 176.300 -0.194 0.000 1.068 288 M CA 1.895 57.054 55.300 -0.234 0.000 1.109 288 M CB -0.430 32.009 32.600 -0.269 0.000 1.342 288 M HN 0.006 nan 8.290 nan 0.000 0.405 289 K N -1.120 119.135 120.400 -0.242 0.000 2.026 289 K HA -0.201 4.119 4.320 0.000 0.000 0.208 289 K C 1.909 178.487 176.600 -0.037 0.000 1.048 289 K CA 1.803 57.975 56.287 -0.192 0.000 0.929 289 K CB -0.407 31.914 32.500 -0.298 0.000 0.713 289 K HN 0.489 nan 8.250 nan 0.000 0.439 290 W N 0.732 122.009 121.300 -0.037 0.000 2.350 290 W HA -0.130 4.530 4.660 0.000 0.000 0.289 290 W C 1.984 178.496 176.519 -0.013 0.000 1.215 290 W CA 0.473 57.804 57.345 -0.022 0.000 1.236 290 W CB -0.900 28.552 29.460 -0.013 0.000 1.130 290 W HN -0.037 nan 8.180 nan 0.000 0.541 291 V N 0.419 120.444 119.914 0.184 0.000 2.379 291 V HA -0.260 3.860 4.120 0.000 0.000 0.245 291 V C 2.314 178.461 176.094 0.090 0.000 1.044 291 V CA 1.342 63.721 62.300 0.131 0.000 1.036 291 V CB -0.959 30.888 31.823 0.040 0.000 0.664 291 V HN 0.047 nan 8.190 nan 0.000 0.453 292 L N -0.285 120.952 121.223 0.023 0.000 2.141 292 L HA -0.143 4.197 4.340 0.000 0.000 0.209 292 L C 2.406 179.296 176.870 0.033 0.000 1.094 292 L CA 1.468 56.309 54.840 0.002 0.000 0.763 292 L CB -0.494 41.533 42.059 -0.054 0.000 0.908 292 L HN 0.406 nan 8.230 nan 0.000 0.437 293 E N -0.407 119.832 120.200 0.066 0.000 2.435 293 E HA -0.003 4.347 4.350 0.000 0.000 0.195 293 E C 1.453 178.092 176.600 0.065 0.000 1.029 293 E CA 0.527 56.970 56.400 0.072 0.000 0.865 293 E CB 0.194 29.964 29.700 0.116 0.000 0.833 293 E HN 0.556 nan 8.360 nan 0.000 0.510 294 G N 1.683 110.529 108.800 0.077 0.000 2.176 294 G HA2 -0.332 3.628 3.960 0.000 0.000 0.253 294 G HA3 -0.332 3.628 3.960 0.000 0.000 0.253 294 G C 0.907 175.832 174.900 0.042 0.000 0.979 294 G CA 0.552 45.685 45.100 0.056 0.000 0.641 294 G HN 0.212 nan 8.290 nan 0.000 0.530 295 K N -0.482 119.952 120.400 0.056 0.000 2.155 295 K HA 0.208 4.528 4.320 0.000 0.000 0.203 295 K C 0.953 177.543 176.600 -0.017 0.000 1.052 295 K CA 0.884 57.161 56.287 -0.016 0.000 0.948 295 K CB 0.204 32.657 32.500 -0.077 0.000 0.728 295 K HN 0.491 nan 8.250 nan 0.000 0.448 296 I N 2.283 122.898 120.570 0.076 0.000 2.428 296 I HA 0.104 4.274 4.170 0.000 0.000 0.279 296 I C -0.385 175.829 176.117 0.162 0.000 1.040 296 I CA -0.470 60.892 61.300 0.103 0.000 1.171 296 I CB 1.377 39.474 38.000 0.161 0.000 1.312 296 I HN 0.065 nan 8.210 nan 0.000 0.470 297 Q N 5.146 125.018 119.800 0.119 0.000 2.312 297 Q HA 0.418 4.758 4.340 0.000 0.000 0.236 297 Q C -1.200 174.939 176.000 0.231 0.000 0.965 297 Q CA -0.295 55.573 55.803 0.109 0.000 0.894 297 Q CB 1.628 30.374 28.738 0.014 0.000 1.225 297 Q HN 0.572 nan 8.270 nan 0.000 0.478 298 Y N -2.333 118.061 120.300 0.156 0.000 2.588 298 Y HA 0.647 5.197 4.550 0.000 0.000 0.343 298 Y C -1.244 174.796 175.900 0.233 0.000 1.065 298 Y CA -1.157 57.051 58.100 0.179 0.000 1.038 298 Y CB 1.647 40.169 38.460 0.102 0.000 1.297 298 Y HN 0.633 nan 8.280 nan 0.000 0.467 299 H N 1.119 120.327 119.070 0.231 0.000 3.026 299 H HA 0.396 4.952 4.556 0.000 0.000 0.352 299 H C -1.843 173.562 175.328 0.128 0.000 1.090 299 H CA -0.632 55.469 56.048 0.089 0.000 1.268 299 H CB 2.293 32.001 29.762 -0.091 0.000 1.816 299 H HN 1.038 nan 8.280 nan 0.000 0.518 300 E N 2.656 122.606 120.200 -0.416 0.000 2.183 300 E HA 0.091 4.441 4.350 0.000 0.000 0.271 300 E C -1.026 175.370 176.600 -0.341 0.000 0.919 300 E CA -0.915 55.346 56.400 -0.233 0.000 0.781 300 E CB 2.048 31.681 29.700 -0.112 0.000 1.140 300 E HN 0.402 nan 8.360 nan 0.000 0.402 301 H N 2.368 121.331 119.070 -0.179 0.000 2.818 301 H HA 0.226 4.782 4.556 0.000 0.000 0.269 301 H C -1.065 174.216 175.328 -0.077 0.000 1.277 301 H CA -0.390 55.599 56.048 -0.099 0.000 1.290 301 H CB -0.063 29.676 29.762 -0.037 0.000 1.479 301 H HN 0.118 nan 8.280 nan 0.000 0.507 302 V N 4.925 124.692 119.914 -0.245 0.000 2.461 302 V HA 0.193 4.313 4.120 0.000 0.000 0.275 302 V C 0.558 176.540 176.094 -0.187 0.000 1.047 302 V CA -0.285 61.922 62.300 -0.154 0.000 0.955 302 V CB 1.333 33.105 31.823 -0.085 0.000 0.988 302 V HN 0.742 nan 8.190 nan 0.000 0.471 303 T N 5.739 120.227 114.554 -0.111 0.000 2.779 303 T HA 0.369 4.719 4.350 0.000 0.000 0.280 303 T C -0.144 174.522 174.700 -0.057 0.000 0.987 303 T CA -0.675 61.364 62.100 -0.102 0.000 0.966 303 T CB 0.817 69.626 68.868 -0.099 0.000 0.933 303 T HN 0.581 nan 8.240 nan 0.000 0.442 304 K N 2.115 122.488 120.400 -0.046 0.000 2.234 304 K HA 0.572 4.892 4.320 0.000 0.000 0.282 304 K C 0.560 177.158 176.600 -0.004 0.000 1.039 304 K CA -0.314 55.963 56.287 -0.017 0.000 0.928 304 K CB 1.112 33.604 32.500 -0.013 0.000 1.039 304 K HN 0.936 nan 8.250 nan 0.000 0.470 305 G N 2.337 111.148 108.800 0.019 0.000 3.039 305 G HA2 -0.251 3.709 3.960 0.000 0.000 0.686 305 G HA3 -0.251 3.709 3.960 0.000 0.000 0.686 305 G C -0.145 174.820 174.900 0.108 0.000 1.066 305 G CA -0.701 44.439 45.100 0.066 0.000 0.774 305 G HN 0.615 nan 8.290 nan 0.000 0.591 306 F N 1.718 121.686 119.950 0.030 0.000 2.171 306 F HA -0.011 4.516 4.527 0.000 0.000 0.300 306 F C 2.289 178.263 175.800 0.291 0.000 1.090 306 F CA 2.305 60.364 58.000 0.099 0.000 1.293 306 F CB 0.125 39.167 39.000 0.070 0.000 1.013 306 F HN 0.704 nan 8.300 nan 0.000 0.486 307 E N 0.296 120.676 120.200 0.300 0.000 2.333 307 E HA -0.184 4.166 4.350 0.000 0.000 0.198 307 E C 1.049 177.784 176.600 0.225 0.000 1.007 307 E CA 1.229 57.839 56.400 0.351 0.000 0.845 307 E CB -0.348 29.500 29.700 0.245 0.000 0.766 307 E HN 0.376 nan 8.360 nan 0.000 0.507 308 N N -0.304 118.407 118.700 0.018 0.000 2.251 308 N HA 0.054 4.795 4.740 0.000 0.000 0.217 308 N C 0.917 176.242 175.510 -0.308 0.000 1.124 308 N CA -0.005 52.971 53.050 -0.123 0.000 0.843 308 N CB 0.174 38.617 38.487 -0.073 0.000 1.024 308 N HN 0.290 nan 8.380 nan 0.000 0.501 309 M N 1.296 120.607 119.600 -0.482 0.000 2.086 309 M HA -0.028 4.452 4.480 0.000 0.000 0.261 309 M C -1.016 174.782 176.300 -0.837 0.000 1.067 309 M CA 1.944 56.801 55.300 -0.738 0.000 1.116 309 M CB -0.618 31.401 32.600 -0.967 0.000 1.348 309 M HN -0.100 nan 8.290 nan 0.000 0.407 310 P HA -0.101 nan 4.420 nan 0.000 0.215 310 P C 1.016 177.997 177.300 -0.530 0.000 1.153 310 P CA 2.102 64.592 63.100 -1.017 0.000 0.853 310 P CB -0.227 30.517 31.700 -1.594 0.000 0.788 311 A N 0.014 122.579 122.820 -0.424 0.000 1.908 311 A HA -0.157 4.163 4.320 0.000 0.000 0.218 311 A C 2.312 179.787 177.584 -0.181 0.000 1.181 311 A CA 2.171 54.066 52.037 -0.237 0.000 0.627 311 A CB -1.638 17.257 19.000 -0.175 0.000 0.818 311 A HN 0.194 nan 8.150 nan 0.000 0.445 312 A N -1.177 121.520 122.820 -0.205 0.000 1.902 312 A HA -0.032 4.288 4.320 0.000 0.000 0.217 312 A C 2.038 179.574 177.584 -0.079 0.000 1.181 312 A CA 1.676 53.633 52.037 -0.133 0.000 0.623 312 A CB -0.678 18.214 19.000 -0.179 0.000 0.818 312 A HN 0.720 nan 8.150 nan 0.000 0.443 313 F N 0.660 120.443 119.950 -0.279 0.000 2.113 313 F HA -0.090 4.437 4.527 0.000 0.000 0.297 313 F C 1.924 177.654 175.800 -0.116 0.000 1.103 313 F CA 1.372 59.272 58.000 -0.166 0.000 1.248 313 F CB -0.391 38.575 39.000 -0.057 0.000 0.999 313 F HN 0.172 nan 8.300 nan 0.000 0.475 314 I N 0.379 120.780 120.570 -0.282 0.000 2.179 314 I HA -0.296 3.874 4.170 0.000 0.000 0.242 314 I C 2.257 178.212 176.117 -0.269 0.000 1.088 314 I CA 1.871 62.962 61.300 -0.349 0.000 1.357 314 I CB -0.560 37.331 38.000 -0.182 0.000 1.051 314 I HN 0.190 nan 8.210 nan 0.000 0.409 315 E N 0.250 120.343 120.200 -0.178 0.000 2.106 315 E HA -0.234 4.116 4.350 0.000 0.000 0.192 315 E C 2.191 178.699 176.600 -0.152 0.000 0.984 315 E CA 1.070 57.390 56.400 -0.133 0.000 0.806 315 E CB -0.169 29.488 29.700 -0.072 0.000 0.750 315 E HN 0.381 nan 8.360 nan 0.000 0.458 316 M N 0.874 120.382 119.600 -0.155 0.000 2.117 316 M HA -0.161 4.319 4.480 0.000 0.000 0.262 316 M C 1.953 178.154 176.300 -0.164 0.000 1.065 316 M CA 1.615 56.829 55.300 -0.143 0.000 1.114 316 M CB -0.336 32.219 32.600 -0.076 0.000 1.361 316 M HN 0.164 nan 8.290 nan 0.000 0.408 317 L N -0.022 121.053 121.223 -0.246 0.000 2.131 317 L HA -0.198 4.142 4.340 0.000 0.000 0.210 317 L C 2.267 179.035 176.870 -0.170 0.000 1.092 317 L CA 1.292 55.990 54.840 -0.236 0.000 0.759 317 L CB -0.909 40.915 42.059 -0.391 0.000 0.903 317 L HN 0.506 nan 8.230 nan 0.000 0.435 318 N N -0.076 118.524 118.700 -0.167 0.000 2.467 318 N HA -0.063 4.677 4.740 0.000 0.000 0.184 318 N C 1.096 176.546 175.510 -0.101 0.000 1.106 318 N CA 0.690 53.669 53.050 -0.119 0.000 0.892 318 N CB 0.391 38.811 38.487 -0.113 0.000 0.969 318 N HN 0.394 nan 8.380 nan 0.000 0.454 319 G N -0.065 108.663 108.800 -0.119 0.000 2.132 319 G HA2 -0.264 3.696 3.960 0.000 0.000 0.228 319 G HA3 -0.264 3.696 3.960 0.000 0.000 0.228 319 G C 0.739 175.542 174.900 -0.162 0.000 1.000 319 G CA 0.298 45.327 45.100 -0.120 0.000 0.693 319 G HN 0.465 nan 8.290 nan 0.000 0.515 320 A N 0.182 122.888 122.820 -0.190 0.000 2.014 320 A HA 0.173 4.493 4.320 0.000 0.000 0.218 320 A C 1.413 178.686 177.584 -0.518 0.000 1.163 320 A CA 1.371 53.271 52.037 -0.229 0.000 0.652 320 A CB -0.323 18.601 19.000 -0.127 0.000 0.808 320 A HN 1.143 nan 8.150 nan 0.000 0.449 321 N N 0.297 118.613 118.700 -0.639 0.000 2.520 321 N HA 0.264 5.004 4.740 0.000 0.000 0.273 321 N C -0.901 174.351 175.510 -0.430 0.000 1.155 321 N CA -0.130 52.362 53.050 -0.930 0.000 0.967 321 N CB 1.576 39.779 38.487 -0.473 0.000 1.092 321 N HN 0.273 nan 8.380 nan 0.000 0.457 322 L N 1.982 123.032 121.223 -0.288 0.000 2.295 322 L HA 0.513 4.853 4.340 0.000 0.000 0.281 322 L C 0.500 177.377 176.870 0.011 0.000 1.018 322 L CA 0.216 54.957 54.840 -0.165 0.000 0.841 322 L CB 0.055 41.969 42.059 -0.242 0.000 1.218 322 L HN 1.038 nan 8.230 nan 0.000 0.424 323 G N 3.241 112.024 108.800 -0.027 0.000 2.728 323 G HA2 -0.267 3.693 3.960 0.000 0.000 0.294 323 G HA3 -0.267 3.693 3.960 0.000 0.000 0.294 323 G C -0.858 174.073 174.900 0.051 0.000 1.342 323 G CA -0.395 44.738 45.100 0.056 0.000 0.866 323 G HN 0.856 nan 8.290 nan 0.000 0.534 324 K N 0.507 120.945 120.400 0.064 0.000 2.453 324 K HA 0.545 4.865 4.320 0.000 0.000 0.280 324 K C 0.808 177.443 176.600 0.057 0.000 1.045 324 K CA 0.938 57.257 56.287 0.054 0.000 1.059 324 K CB 0.187 32.715 32.500 0.047 0.000 0.901 324 K HN 1.619 nan 8.250 nan 0.000 0.475 325 A N 4.285 127.138 122.820 0.056 0.000 2.404 325 A HA 0.411 4.731 4.320 0.000 0.000 0.273 325 A C -0.780 176.819 177.584 0.026 0.000 1.144 325 A CA -0.521 51.558 52.037 0.070 0.000 0.806 325 A CB 0.285 19.314 19.000 0.048 0.000 1.080 325 A HN 0.477 nan 8.150 nan 0.000 0.509 326 V N 3.697 123.619 119.914 0.013 0.000 2.709 326 V HA 0.417 4.537 4.120 0.000 0.000 0.308 326 V C -0.404 175.688 176.094 -0.002 0.000 1.062 326 V CA -0.581 61.720 62.300 0.002 0.000 0.901 326 V CB 1.992 33.818 31.823 0.004 0.000 1.003 326 V HN 0.629 nan 8.190 nan 0.000 0.425 327 V N 3.101 123.010 119.914 -0.009 0.000 2.417 327 V HA 0.487 4.607 4.120 0.000 0.000 0.291 327 V C 0.405 176.532 176.094 0.055 0.000 1.024 327 V CA -0.517 61.768 62.300 -0.025 0.000 0.861 327 V CB 2.010 33.754 31.823 -0.133 0.000 0.985 327 V HN 1.031 nan 8.190 nan 0.000 0.436 328 T N 2.540 117.125 114.554 0.051 0.000 2.817 328 T HA 0.724 5.074 4.350 0.000 0.000 0.293 328 T C 0.474 175.149 174.700 -0.040 0.000 0.964 328 T CA -0.040 62.053 62.100 -0.012 0.000 1.085 328 T CB 1.400 70.268 68.868 0.001 0.000 0.921 328 T HN 1.033 nan 8.240 nan 0.000 0.502 329 A N 0.000 122.754 122.820 -0.109 0.000 2.254 329 A HA 0.000 4.320 4.320 0.000 0.000 0.244 329 A CA 0.000 52.010 52.037 -0.045 0.000 0.836 329 A CB 0.000 18.898 19.000 -0.169 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486