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 2i3v_1_C DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGC NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.603 176.600 0.005 0.000 0.988 4 K CA 0.000 56.288 56.287 0.002 0.000 0.838 4 K CB 0.000 32.504 32.500 0.007 0.000 1.064 5 T N 0.536 115.088 114.554 -0.003 0.000 2.923 5 T HA 0.615 4.965 4.350 0.001 0.000 0.281 5 T C -0.789 173.887 174.700 -0.040 0.000 0.995 5 T CA -0.560 61.542 62.100 0.003 0.000 0.985 5 T CB 1.939 70.814 68.868 0.010 0.000 1.114 5 T HN -0.080 nan 8.240 nan 0.000 0.548 6 V N 1.998 121.887 119.914 -0.042 0.000 2.378 6 V HA 0.285 4.405 4.120 0.001 0.000 0.288 6 V C -0.164 175.918 176.094 -0.020 0.000 1.016 6 V CA -0.798 61.430 62.300 -0.120 0.000 0.840 6 V CB 1.558 33.152 31.823 -0.383 0.000 0.994 6 V HN 0.694 nan 8.190 nan 0.000 0.431 7 V N 6.403 126.296 119.914 -0.036 0.000 2.352 7 V HA 0.136 4.257 4.120 0.001 0.000 0.253 7 V C 0.268 176.361 176.094 -0.001 0.000 1.083 7 V CA -0.157 62.142 62.300 -0.002 0.000 0.993 7 V CB 1.023 32.839 31.823 -0.012 0.000 1.111 7 V HN 0.620 nan 8.190 nan 0.000 0.490 8 V N 4.655 124.601 119.914 0.054 0.000 2.353 8 V HA 0.214 4.334 4.120 0.001 0.000 0.264 8 V C 0.686 176.788 176.094 0.014 0.000 1.049 8 V CA 0.063 62.389 62.300 0.044 0.000 0.896 8 V CB 1.282 33.182 31.823 0.130 0.000 1.025 8 V HN 0.859 nan 8.190 nan 0.000 0.475 9 T N 4.050 118.592 114.554 -0.020 0.000 2.882 9 T HA 0.551 4.901 4.350 0.001 0.000 0.287 9 T C 0.150 174.809 174.700 -0.068 0.000 0.992 9 T CA 0.348 62.421 62.100 -0.044 0.000 1.076 9 T CB 1.493 70.336 68.868 -0.041 0.000 0.961 9 T HN 0.919 nan 8.240 nan 0.000 0.490 10 T N 3.431 117.918 114.554 -0.111 0.000 2.606 10 T HA 0.733 5.083 4.350 0.001 0.000 0.232 10 T C -1.534 173.051 174.700 -0.193 0.000 0.853 10 T CA -0.359 61.656 62.100 -0.142 0.000 1.301 10 T CB 0.206 68.983 68.868 -0.151 0.000 1.633 10 T HN 0.734 nan 8.240 nan 0.000 0.448 11 I N 0.630 121.072 120.570 -0.213 0.000 2.624 11 I HA 0.331 4.501 4.170 0.001 0.000 0.296 11 I C -1.804 174.217 176.117 -0.161 0.000 1.792 11 I CA -0.902 60.265 61.300 -0.220 0.000 0.970 11 I CB 1.326 39.108 38.000 -0.364 0.000 1.502 11 I HN 0.559 nan 8.210 nan 0.000 0.549 12 L N 5.480 126.640 121.223 -0.105 0.000 2.385 12 L HA 0.358 4.699 4.340 0.001 0.000 0.281 12 L C -0.547 176.322 176.870 -0.002 0.000 1.106 12 L CA 0.455 55.270 54.840 -0.042 0.000 0.856 12 L CB 0.163 42.226 42.059 0.006 0.000 1.186 12 L HN 0.423 nan 8.230 nan 0.000 0.453 13 E N 2.244 122.454 120.200 0.018 0.000 2.313 13 E HA 0.254 4.604 4.350 0.001 0.000 0.280 13 E C -1.234 175.399 176.600 0.055 0.000 0.898 13 E CA -0.340 56.117 56.400 0.095 0.000 0.803 13 E CB 1.535 31.326 29.700 0.152 0.000 1.286 13 E HN 0.361 nan 8.360 nan 0.000 0.401 14 S N 5.888 121.576 115.700 -0.020 0.000 2.548 14 S HA 0.291 4.762 4.470 0.001 0.000 0.277 14 S C -1.894 172.342 174.600 -0.608 0.000 1.315 14 S CA -0.798 57.234 58.200 -0.281 0.000 1.050 14 S CB 0.958 64.107 63.200 -0.085 0.000 0.918 14 S HN 0.482 nan 8.310 nan 0.000 0.497 15 P HA 0.204 nan 4.420 nan 0.000 0.254 15 P C -0.096 176.582 177.300 -1.036 0.000 1.620 15 P CA -0.114 62.193 63.100 -1.322 0.000 1.050 15 P CB -0.017 30.545 31.700 -1.895 0.000 1.539 16 Y N 0.252 120.247 120.300 -0.509 0.000 2.184 16 Y HA -0.011 4.540 4.550 0.000 0.000 0.290 16 Y C 1.414 177.135 175.900 -0.297 0.000 1.129 16 Y CA 1.173 59.096 58.100 -0.295 0.000 1.144 16 Y CB -0.064 38.320 38.460 -0.127 0.000 0.995 16 Y HN -0.236 nan 8.280 nan 0.000 0.513 17 V N 1.301 121.149 119.914 -0.111 0.000 2.568 17 V HA 0.234 4.355 4.120 0.001 0.000 0.276 17 V C -0.690 175.348 176.094 -0.093 0.000 1.002 17 V CA -0.715 61.508 62.300 -0.129 0.000 0.879 17 V CB 0.842 32.583 31.823 -0.136 0.000 1.040 17 V HN 0.087 nan 8.190 nan 0.000 0.457 18 M N 4.019 123.559 119.600 -0.101 0.000 2.705 18 M HA 0.690 5.171 4.480 0.001 0.000 0.311 18 M C -0.450 175.885 176.300 0.058 0.000 1.214 18 M CA -0.777 54.505 55.300 -0.030 0.000 0.920 18 M CB 1.937 34.492 32.600 -0.076 0.000 1.687 18 M HN 0.270 nan 8.290 nan 0.000 0.481 19 M N 1.887 121.519 119.600 0.053 0.000 2.120 19 M HA 0.305 4.786 4.480 0.001 0.000 0.354 19 M C -0.091 176.145 176.300 -0.107 0.000 1.287 19 M CA -0.082 55.226 55.300 0.013 0.000 1.103 19 M CB 0.303 32.913 32.600 0.017 0.000 1.623 19 M HN 0.590 nan 8.290 nan 0.000 0.471 20 K N 1.958 122.303 120.400 -0.091 0.000 2.393 20 K HA -0.136 4.185 4.320 0.001 0.000 0.264 20 K C 1.166 177.667 176.600 -0.166 0.000 0.979 20 K CA 0.490 56.728 56.287 -0.082 0.000 0.893 20 K CB 0.695 33.158 32.500 -0.061 0.000 0.967 20 K HN 0.610 nan 8.250 nan 0.000 0.521 21 K N 0.252 120.596 120.400 -0.094 0.000 2.218 21 K HA -0.209 4.111 4.320 0.001 0.000 0.205 21 K C -0.314 176.205 176.600 -0.136 0.000 1.046 21 K CA 1.775 58.002 56.287 -0.099 0.000 0.933 21 K CB -0.319 32.161 32.500 -0.033 0.000 0.728 21 K HN 0.390 nan 8.250 nan 0.000 0.454 22 N N 0.877 119.504 118.700 -0.121 0.000 2.682 22 N HA 0.179 4.919 4.740 0.001 0.000 0.252 22 N C -0.769 174.725 175.510 -0.025 0.000 1.081 22 N CA -0.683 52.342 53.050 -0.041 0.000 0.844 22 N CB 1.225 39.714 38.487 0.002 0.000 1.167 22 N HN 0.125 nan 8.380 nan 0.000 0.523 23 H N 0.823 119.877 119.070 -0.026 0.000 2.267 23 H HA -0.184 4.372 4.556 0.000 0.000 0.297 23 H C 1.386 176.679 175.328 -0.057 0.000 1.080 23 H CA 1.856 57.875 56.048 -0.049 0.000 1.278 23 H CB -0.106 29.642 29.762 -0.023 0.000 1.365 23 H HN 0.663 nan 8.280 nan 0.000 0.489 24 E N 0.789 121.091 120.200 0.171 0.000 2.017 24 E HA -0.216 4.135 4.350 0.001 0.000 0.193 24 E C 2.046 178.661 176.600 0.026 0.000 0.997 24 E CA 1.271 57.706 56.400 0.057 0.000 0.804 24 E CB -0.427 29.295 29.700 0.038 0.000 0.757 24 E HN 0.383 nan 8.360 nan 0.000 0.448 25 M N 0.898 120.516 119.600 0.030 0.000 2.703 25 M HA -0.010 4.471 4.480 0.001 0.000 0.253 25 M C -0.262 176.033 176.300 -0.008 0.000 1.060 25 M CA 0.848 56.153 55.300 0.009 0.000 1.059 25 M CB -0.050 32.556 32.600 0.010 0.000 1.399 25 M HN 0.119 nan 8.290 nan 0.000 0.526 26 L N -1.399 119.812 121.223 -0.019 0.000 2.301 26 L HA 0.600 4.940 4.340 0.001 0.000 0.249 26 L C -0.684 176.151 176.870 -0.057 0.000 1.069 26 L CA -0.919 53.896 54.840 -0.042 0.000 0.865 26 L CB 2.278 44.301 42.059 -0.061 0.000 1.467 26 L HN -0.080 nan 8.230 nan 0.000 0.419 27 E N -1.238 118.919 120.200 -0.072 0.000 2.437 27 E HA 0.546 4.897 4.350 0.001 0.000 0.280 27 E C -0.525 176.021 176.600 -0.091 0.000 1.044 27 E CA 0.115 56.469 56.400 -0.078 0.000 0.826 27 E CB 2.185 31.857 29.700 -0.047 0.000 1.358 27 E HN 0.826 nan 8.360 nan 0.000 0.459 28 G N 1.530 110.281 108.800 -0.081 0.000 2.553 28 G HA2 -0.329 3.631 3.960 0.001 0.000 0.242 28 G HA3 -0.329 3.631 3.960 0.001 0.000 0.242 28 G C 0.146 174.992 174.900 -0.089 0.000 1.277 28 G CA 0.228 45.288 45.100 -0.068 0.000 0.910 28 G HN 0.718 nan 8.290 nan 0.000 0.576 29 N N 0.872 119.540 118.700 -0.054 0.000 2.571 29 N HA 0.015 4.756 4.740 0.001 0.000 0.189 29 N C 1.385 176.881 175.510 -0.023 0.000 1.154 29 N CA 0.449 53.510 53.050 0.019 0.000 0.907 29 N CB 0.080 38.548 38.487 -0.032 0.000 0.977 29 N HN 0.429 nan 8.380 nan 0.000 0.449 30 E N 1.077 121.219 120.200 -0.097 0.000 2.358 30 E HA -0.027 4.323 4.350 0.001 0.000 0.195 30 E C 1.394 177.894 176.600 -0.166 0.000 1.010 30 E CA 0.369 56.717 56.400 -0.086 0.000 0.856 30 E CB 0.111 29.773 29.700 -0.065 0.000 0.795 30 E HN 0.388 nan 8.360 nan 0.000 0.504 31 R N -0.040 120.236 120.500 -0.373 0.000 2.316 31 R HA -0.036 4.304 4.340 0.001 0.000 0.202 31 R C 0.096 176.099 176.300 -0.495 0.000 1.029 31 R CA 0.505 56.314 56.100 -0.484 0.000 1.018 31 R CB 0.053 29.961 30.300 -0.654 0.000 0.888 31 R HN 0.085 nan 8.270 nan 0.000 0.471 32 Y N 0.583 120.884 120.300 0.001 0.000 2.528 32 Y HA 0.330 4.880 4.550 0.000 0.000 0.335 32 Y C 0.102 175.992 175.900 -0.017 0.000 1.093 32 Y CA -1.779 56.312 58.100 -0.015 0.000 1.134 32 Y CB 1.265 39.720 38.460 -0.008 0.000 1.253 32 Y HN 0.006 nan 8.280 nan 0.000 0.478 33 E N -0.185 120.076 120.200 0.102 0.000 2.390 33 E HA 0.760 5.110 4.350 0.001 0.000 0.280 33 E C -0.764 175.621 176.600 -0.359 0.000 0.992 33 E CA -1.124 55.274 56.400 -0.002 0.000 0.790 33 E CB 2.370 32.133 29.700 0.105 0.000 1.248 33 E HN 0.965 nan 8.360 nan 0.000 0.447 34 G N 0.455 108.775 108.800 -0.800 0.000 2.347 34 G HA2 -0.136 3.824 3.960 0.001 0.000 0.477 34 G HA3 -0.136 3.824 3.960 0.001 0.000 0.477 34 G C -0.454 173.770 174.900 -1.126 0.000 1.349 34 G CA -0.343 43.761 45.100 -1.660 0.000 1.000 34 G HN 0.625 nan 8.290 nan 0.000 0.605 35 Y N -0.041 119.429 120.300 -1.383 0.000 2.062 35 Y HA -0.258 4.292 4.550 0.001 0.000 0.276 35 Y C 3.049 178.838 175.900 -0.185 0.000 1.189 35 Y CA 3.308 61.122 58.100 -0.477 0.000 1.130 35 Y CB -0.473 37.874 38.460 -0.187 0.000 0.959 35 Y HN 0.598 nan 8.280 nan 0.000 0.499 36 C N -1.346 118.029 119.300 0.125 0.000 2.446 36 C HA -0.073 4.387 4.460 0.001 0.000 0.279 36 C C 2.788 177.753 174.990 -0.042 0.000 1.366 36 C CA 0.793 59.858 59.018 0.078 0.000 1.763 36 C CB -1.156 26.671 27.740 0.143 0.000 1.929 36 C HN 0.497 nan 8.230 nan 0.000 0.509 37 V N 1.188 121.062 119.914 -0.067 0.000 2.427 37 V HA -0.165 3.955 4.120 0.001 0.000 0.248 37 V C 2.060 178.174 176.094 0.033 0.000 1.051 37 V CA 2.077 64.384 62.300 0.012 0.000 1.048 37 V CB -0.536 31.303 31.823 0.027 0.000 0.666 37 V HN 0.518 nan 8.190 nan 0.000 0.456 38 D N -0.160 120.233 120.400 -0.012 0.000 2.162 38 D HA -0.070 4.571 4.640 0.001 0.000 0.203 38 D C 1.947 178.192 176.300 -0.092 0.000 0.967 38 D CA 0.767 54.774 54.000 0.011 0.000 0.840 38 D CB -0.093 40.764 40.800 0.095 0.000 0.972 38 D HN 0.356 nan 8.370 nan 0.000 0.482 39 L N 0.993 122.084 121.223 -0.219 0.000 2.265 39 L HA 0.004 4.345 4.340 0.001 0.000 0.215 39 L C 1.909 178.662 176.870 -0.195 0.000 1.117 39 L CA 1.184 55.854 54.840 -0.284 0.000 0.782 39 L CB -0.415 41.372 42.059 -0.452 0.000 0.914 39 L HN -0.085 nan 8.230 nan 0.000 0.441 40 A N -1.048 121.677 122.820 -0.159 0.000 2.072 40 A HA 0.273 4.594 4.320 0.001 0.000 0.216 40 A C 2.362 179.753 177.584 -0.321 0.000 1.156 40 A CA 0.915 52.806 52.037 -0.243 0.000 0.701 40 A CB -0.636 18.247 19.000 -0.194 0.000 0.816 40 A HN 0.495 nan 8.150 nan 0.000 0.458 41 A N 0.001 122.770 122.820 -0.084 0.000 1.898 41 A HA -0.045 4.275 4.320 0.001 0.000 0.214 41 A C 1.836 179.398 177.584 -0.037 0.000 1.183 41 A CA 1.294 53.351 52.037 0.034 0.000 0.622 41 A CB -0.293 18.771 19.000 0.107 0.000 0.824 41 A HN 0.399 nan 8.150 nan 0.000 0.444 42 E N -0.506 119.670 120.200 -0.041 0.000 2.204 42 E HA -0.123 4.228 4.350 0.001 0.000 0.194 42 E C 1.639 178.212 176.600 -0.045 0.000 0.989 42 E CA 0.819 57.240 56.400 0.036 0.000 0.824 42 E CB -0.240 29.447 29.700 -0.021 0.000 0.756 42 E HN 0.609 nan 8.360 nan 0.000 0.477 43 I N 0.602 121.066 120.570 -0.176 0.000 2.876 43 I HA -0.039 4.132 4.170 0.001 0.000 0.264 43 I C 1.956 177.678 176.117 -0.659 0.000 1.204 43 I CA 0.586 61.731 61.300 -0.258 0.000 1.485 43 I CB 0.009 37.930 38.000 -0.131 0.000 1.103 43 I HN -0.063 nan 8.210 nan 0.000 0.446 44 A N 0.065 122.525 122.820 -0.601 0.000 1.903 44 A HA -0.006 4.314 4.320 0.001 0.000 0.213 44 A C 2.159 179.464 177.584 -0.465 0.000 1.185 44 A CA 0.856 52.445 52.037 -0.746 0.000 0.628 44 A CB -0.267 18.665 19.000 -0.113 0.000 0.830 44 A HN 0.208 nan 8.150 nan 0.000 0.446 45 K N 0.164 120.409 120.400 -0.259 0.000 1.995 45 K HA -0.018 4.302 4.320 0.001 0.000 0.207 45 K C 1.191 177.621 176.600 -0.283 0.000 1.041 45 K CA 1.387 57.532 56.287 -0.236 0.000 0.942 45 K CB -1.131 31.239 32.500 -0.215 0.000 0.731 45 K HN 0.610 nan 8.250 nan 0.000 0.439 46 H N -0.904 118.067 119.070 -0.165 0.000 2.611 46 H HA 0.041 4.598 4.556 0.001 0.000 0.283 46 H C 1.106 176.342 175.328 -0.153 0.000 1.075 46 H CA 0.309 56.280 56.048 -0.128 0.000 1.184 46 H CB -0.158 29.547 29.762 -0.096 0.000 1.294 46 H HN 0.268 nan 8.280 nan 0.000 0.619 47 C N -1.334 117.862 119.300 -0.173 0.000 4.717 47 C HA 0.402 4.863 4.460 0.001 0.000 0.495 47 C C 0.827 175.681 174.990 -0.227 0.000 1.530 47 C CA 0.578 59.480 59.018 -0.194 0.000 2.309 47 C CB -0.035 27.538 27.740 -0.278 0.000 3.351 47 C HN 0.695 nan 8.230 nan 0.000 0.587 48 G N 2.436 111.043 108.800 -0.322 0.000 2.636 48 G HA2 0.059 4.019 3.960 0.001 0.000 0.261 48 G HA3 0.059 4.019 3.960 0.001 0.000 0.261 48 G C -0.688 174.191 174.900 -0.034 0.000 1.018 48 G CA 0.589 45.583 45.100 -0.176 0.000 1.308 48 G HN 1.856 nan 8.290 nan 0.000 0.514 49 F N -1.026 118.949 119.950 0.042 0.000 2.829 49 F HA 0.742 5.269 4.527 0.000 0.000 0.319 49 F C -1.030 174.850 175.800 0.133 0.000 1.153 49 F CA -2.303 55.736 58.000 0.065 0.000 0.912 49 F CB 0.494 39.524 39.000 0.050 0.000 1.292 49 F HN 0.303 nan 8.300 nan 0.000 0.447 50 K N 1.697 122.401 120.400 0.506 0.000 2.159 50 K HA 0.606 4.926 4.320 0.001 0.000 0.266 50 K C -1.477 175.360 176.600 0.394 0.000 0.975 50 K CA -0.316 56.195 56.287 0.373 0.000 0.865 50 K CB 1.971 34.570 32.500 0.165 0.000 1.087 50 K HN 0.935 nan 8.250 nan 0.000 0.446 51 Y N -1.431 118.971 120.300 0.169 0.000 2.615 51 Y HA 0.657 5.207 4.550 0.000 0.000 0.341 51 Y C -1.256 174.689 175.900 0.074 0.000 1.089 51 Y CA -1.525 56.630 58.100 0.093 0.000 1.049 51 Y CB 1.745 40.294 38.460 0.148 0.000 1.296 51 Y HN 0.612 nan 8.280 nan 0.000 0.470 52 K N 2.881 123.306 120.400 0.041 0.000 2.545 52 K HA 0.515 4.835 4.320 0.001 0.000 0.252 52 K C -1.647 175.013 176.600 0.100 0.000 0.948 52 K CA -0.546 55.727 56.287 -0.023 0.000 0.827 52 K CB 1.164 33.663 32.500 -0.001 0.000 1.128 52 K HN 0.894 nan 8.250 nan 0.000 0.429 53 L N 3.153 124.451 121.223 0.127 0.000 2.456 53 L HA 0.232 4.573 4.340 0.001 0.000 0.272 53 L C -0.201 176.715 176.870 0.076 0.000 1.189 53 L CA 0.219 55.139 54.840 0.134 0.000 0.846 53 L CB 1.114 43.266 42.059 0.156 0.000 1.111 53 L HN 0.718 nan 8.230 nan 0.000 0.475 54 T N 3.732 118.273 114.554 -0.022 0.000 3.011 54 T HA 0.442 4.792 4.350 0.001 0.000 0.303 54 T C -0.162 174.479 174.700 -0.099 0.000 0.997 54 T CA -0.453 61.635 62.100 -0.021 0.000 1.007 54 T CB 1.287 70.157 68.868 0.004 0.000 1.017 54 T HN 0.266 nan 8.240 nan 0.000 0.443 55 I N 3.002 123.514 120.570 -0.097 0.000 2.363 55 I HA 0.159 4.330 4.170 0.001 0.000 0.292 55 I C 1.025 177.106 176.117 -0.060 0.000 1.075 55 I CA -0.620 60.610 61.300 -0.116 0.000 1.333 55 I CB 0.869 38.826 38.000 -0.072 0.000 1.415 55 I HN 0.373 nan 8.210 nan 0.000 0.502 56 V N 7.817 127.685 119.914 -0.077 0.000 2.790 56 V HA -0.112 4.008 4.120 0.001 0.000 0.304 56 V C 1.538 177.617 176.094 -0.026 0.000 1.142 56 V CA 1.215 63.485 62.300 -0.050 0.000 1.282 56 V CB 1.006 32.786 31.823 -0.072 0.000 0.877 56 V HN 1.015 nan 8.190 nan 0.000 0.504 57 G N 4.852 113.649 108.800 -0.004 0.000 2.480 57 G HA2 -0.258 3.703 3.960 0.001 0.000 0.216 57 G HA3 -0.258 3.703 3.960 0.001 0.000 0.216 57 G C 0.859 175.764 174.900 0.009 0.000 1.200 57 G CA 0.879 45.984 45.100 0.007 0.000 0.782 57 G HN 1.063 nan 8.290 nan 0.000 0.554 58 D N 0.395 120.804 120.400 0.015 0.000 2.332 58 D HA 0.204 4.845 4.640 0.001 0.000 0.244 58 D C 1.650 177.960 176.300 0.015 0.000 1.136 58 D CA 0.362 54.375 54.000 0.022 0.000 0.884 58 D CB -0.967 39.855 40.800 0.037 0.000 0.906 58 D HN 0.473 nan 8.370 nan 0.000 0.520 59 G N 0.398 109.193 108.800 -0.009 0.000 2.416 59 G HA2 -0.356 3.604 3.960 0.001 0.000 0.301 59 G HA3 -0.356 3.604 3.960 0.001 0.000 0.301 59 G C 0.060 174.939 174.900 -0.036 0.000 0.985 59 G CA 0.747 45.827 45.100 -0.033 0.000 0.934 59 G HN 0.506 nan 8.290 nan 0.000 0.513 60 K N -2.109 118.273 120.400 -0.030 0.000 2.295 60 K HA 0.572 4.893 4.320 0.001 0.000 0.239 60 K C 0.505 177.075 176.600 -0.050 0.000 0.991 60 K CA -1.109 55.196 56.287 0.029 0.000 0.845 60 K CB 1.130 33.694 32.500 0.105 0.000 1.197 60 K HN -0.010 nan 8.250 nan 0.000 0.441 61 Y N 0.213 120.559 120.300 0.077 0.000 2.269 61 Y HA 0.147 4.697 4.550 0.000 0.000 0.294 61 Y C 1.040 177.014 175.900 0.124 0.000 1.120 61 Y CA 0.872 59.016 58.100 0.073 0.000 1.159 61 Y CB 0.661 39.160 38.460 0.065 0.000 1.024 61 Y HN 0.785 nan 8.280 nan 0.000 0.532 62 G N -0.646 108.354 108.800 0.335 0.000 2.350 62 G HA2 0.488 4.449 3.960 0.001 0.000 0.274 62 G HA3 0.488 4.449 3.960 0.001 0.000 0.274 62 G C -1.707 173.471 174.900 0.464 0.000 1.621 62 G CA -0.528 44.812 45.100 0.399 0.000 0.935 62 G HN 0.446 nan 8.290 nan 0.000 0.694 63 A N 2.090 125.121 122.820 0.350 0.000 2.606 63 A HA 0.949 5.269 4.320 0.001 0.000 0.293 63 A C -0.393 176.894 177.584 -0.496 0.000 1.082 63 A CA -0.610 51.414 52.037 -0.020 0.000 0.685 63 A CB 1.928 20.929 19.000 0.001 0.000 1.284 63 A HN 1.266 nan 8.150 nan 0.000 0.408 64 R N 1.240 121.185 120.500 -0.925 0.000 2.460 64 R HA 0.328 4.668 4.340 0.001 0.000 0.303 64 R C -1.325 174.696 176.300 -0.465 0.000 0.968 64 R CA -0.498 54.982 56.100 -1.033 0.000 0.889 64 R CB 1.196 30.633 30.300 -1.439 0.000 1.123 64 R HN 0.825 nan 8.270 nan 0.000 0.455 65 D N 3.429 123.638 120.400 -0.319 0.000 2.339 65 D HA 0.059 4.700 4.640 0.001 0.000 0.256 65 D C 0.878 177.084 176.300 -0.157 0.000 1.214 65 D CA 0.208 54.102 54.000 -0.177 0.000 0.877 65 D CB 1.592 42.325 40.800 -0.111 0.000 1.111 65 D HN 0.684 nan 8.370 nan 0.000 0.478 66 A N 4.742 127.486 122.820 -0.125 0.000 1.997 66 A HA -0.232 4.089 4.320 0.001 0.000 0.221 66 A C 1.576 179.122 177.584 -0.064 0.000 1.172 66 A CA 1.571 53.553 52.037 -0.091 0.000 0.645 66 A CB -0.015 18.947 19.000 -0.064 0.000 0.813 66 A HN 0.668 nan 8.150 nan 0.000 0.454 67 D N -1.197 119.169 120.400 -0.056 0.000 2.214 67 D HA -0.070 4.570 4.640 0.001 0.000 0.217 67 D C 2.216 178.496 176.300 -0.033 0.000 0.973 67 D CA 1.977 55.954 54.000 -0.038 0.000 0.880 67 D CB -0.847 39.934 40.800 -0.031 0.000 1.031 67 D HN 0.601 nan 8.370 nan 0.000 0.468 68 T N -1.002 113.528 114.554 -0.040 0.000 3.067 68 T HA -0.026 4.325 4.350 0.001 0.000 0.261 68 T C 0.876 175.565 174.700 -0.018 0.000 1.110 68 T CA 0.327 62.411 62.100 -0.027 0.000 1.113 68 T CB 0.125 68.975 68.868 -0.030 0.000 0.917 68 T HN -0.112 nan 8.240 nan 0.000 0.499 69 K N -0.475 119.893 120.400 -0.053 0.000 3.341 69 K HA -0.132 4.189 4.320 0.001 0.000 0.305 69 K C -0.328 176.255 176.600 -0.029 0.000 1.270 69 K CA 0.254 56.505 56.287 -0.060 0.000 0.897 69 K CB -2.665 29.846 32.500 0.018 0.000 1.264 69 K HN 0.464 nan 8.250 nan 0.000 0.468 70 I N 0.586 121.139 120.570 -0.028 0.000 2.428 70 I HA 0.210 4.380 4.170 0.001 0.000 0.289 70 I C 0.579 176.719 176.117 0.039 0.000 1.019 70 I CA -0.125 61.236 61.300 0.101 0.000 1.351 70 I CB 0.332 38.356 38.000 0.040 0.000 1.412 70 I HN 0.051 nan 8.210 nan 0.000 0.513 71 W N 6.494 127.948 121.300 0.257 0.000 2.449 71 W HA 0.405 5.065 4.660 0.001 0.000 0.331 71 W C 0.290 176.936 176.519 0.211 0.000 1.119 71 W CA -0.207 57.245 57.345 0.178 0.000 1.240 71 W CB 0.759 30.271 29.460 0.087 0.000 1.251 71 W HN 0.547 nan 8.180 nan 0.000 0.576 72 N N 1.005 119.933 118.700 0.380 0.000 2.890 72 N HA 0.759 5.499 4.740 0.001 0.000 0.317 72 N C 0.377 176.032 175.510 0.243 0.000 1.355 72 N CA 0.015 53.219 53.050 0.257 0.000 0.803 72 N CB 0.370 38.944 38.487 0.144 0.000 1.465 72 N HN 0.722 nan 8.380 nan 0.000 0.591 73 G N -0.451 108.442 108.800 0.155 0.000 2.692 73 G HA2 -0.302 3.658 3.960 0.001 0.000 0.248 73 G HA3 -0.302 3.658 3.960 0.001 0.000 0.248 73 G C 0.825 175.774 174.900 0.082 0.000 1.340 73 G CA 0.556 45.718 45.100 0.104 0.000 0.896 73 G HN 0.677 nan 8.290 nan 0.000 0.570 74 M N -0.764 118.849 119.600 0.022 0.000 2.089 74 M HA -0.200 4.281 4.480 0.001 0.000 0.257 74 M C 2.824 179.117 176.300 -0.011 0.000 1.071 74 M CA 2.489 57.783 55.300 -0.010 0.000 1.096 74 M CB -0.880 31.692 32.600 -0.045 0.000 1.330 74 M HN 0.433 nan 8.290 nan 0.000 0.403 75 V N 0.522 120.443 119.914 0.011 0.000 2.250 75 V HA -0.275 3.845 4.120 0.001 0.000 0.250 75 V C 2.595 178.612 176.094 -0.128 0.000 1.060 75 V CA 2.363 64.595 62.300 -0.112 0.000 1.030 75 V CB -1.772 29.976 31.823 -0.125 0.000 0.643 75 V HN 0.686 nan 8.190 nan 0.000 0.445 76 G N -0.728 108.122 108.800 0.084 0.000 2.422 76 G HA2 -0.217 3.744 3.960 0.001 0.000 0.218 76 G HA3 -0.217 3.744 3.960 0.001 0.000 0.218 76 G C 1.401 176.344 174.900 0.070 0.000 1.146 76 G CA 0.728 45.920 45.100 0.153 0.000 0.769 76 G HN 0.588 nan 8.290 nan 0.000 0.547 77 E N -0.240 119.997 120.200 0.061 0.000 2.265 77 E HA -0.076 4.274 4.350 0.001 0.000 0.196 77 E C 2.254 178.828 176.600 -0.043 0.000 0.996 77 E CA 0.456 56.880 56.400 0.039 0.000 0.832 77 E CB -0.036 29.675 29.700 0.018 0.000 0.756 77 E HN 0.320 nan 8.360 nan 0.000 0.491 78 L N -0.279 120.865 121.223 -0.131 0.000 2.202 78 L HA -0.062 4.278 4.340 0.001 0.000 0.205 78 L C 2.236 178.949 176.870 -0.261 0.000 1.083 78 L CA 0.810 55.540 54.840 -0.182 0.000 0.790 78 L CB -0.411 41.514 42.059 -0.223 0.000 0.942 78 L HN -0.069 nan 8.230 nan 0.000 0.452 79 V N -1.570 118.086 119.914 -0.430 0.000 2.809 79 V HA -0.192 3.928 4.120 0.001 0.000 0.256 79 V C 0.619 176.325 176.094 -0.646 0.000 1.080 79 V CA 1.021 62.943 62.300 -0.630 0.000 1.102 79 V CB -0.663 30.601 31.823 -0.931 0.000 0.705 79 V HN 0.363 nan 8.190 nan 0.000 0.475 80 Y N 0.122 120.411 120.300 -0.019 0.000 2.722 80 Y HA 0.565 5.116 4.550 0.000 0.000 0.314 80 Y C 1.603 177.495 175.900 -0.014 0.000 1.008 80 Y CA -0.936 57.161 58.100 -0.005 0.000 1.294 80 Y CB -0.067 38.402 38.460 0.015 0.000 1.231 80 Y HN 0.185 nan 8.280 nan 0.000 0.558 81 G N 1.058 109.880 108.800 0.038 0.000 2.449 81 G HA2 -0.344 3.616 3.960 0.001 0.000 0.304 81 G HA3 -0.344 3.616 3.960 0.001 0.000 0.304 81 G C 1.115 176.031 174.900 0.027 0.000 0.962 81 G CA 0.613 45.723 45.100 0.017 0.000 0.943 81 G HN 0.281 nan 8.290 nan 0.000 0.514 82 K N -0.744 119.678 120.400 0.037 0.000 2.373 82 K HA 0.602 4.922 4.320 0.001 0.000 0.202 82 K C 0.752 177.356 176.600 0.007 0.000 1.025 82 K CA 0.811 57.118 56.287 0.033 0.000 1.115 82 K CB 0.880 33.416 32.500 0.061 0.000 0.858 82 K HN 1.083 nan 8.250 nan 0.000 0.525 83 A N 0.366 123.177 122.820 -0.016 0.000 2.594 83 A HA 0.410 4.730 4.320 0.001 0.000 0.296 83 A C -0.764 176.785 177.584 -0.058 0.000 1.061 83 A CA -0.586 51.431 52.037 -0.033 0.000 0.689 83 A CB 0.907 19.887 19.000 -0.034 0.000 1.280 83 A HN -0.058 nan 8.150 nan 0.000 0.406 84 D N 0.175 120.533 120.400 -0.070 0.000 2.338 84 D HA 0.225 4.865 4.640 0.001 0.000 0.208 84 D C 0.270 176.507 176.300 -0.105 0.000 0.997 84 D CA 1.150 55.092 54.000 -0.097 0.000 0.880 84 D CB 0.904 41.629 40.800 -0.125 0.000 0.980 84 D HN 0.520 nan 8.370 nan 0.000 0.509 85 I N -0.194 120.324 120.570 -0.086 0.000 2.842 85 I HA 0.431 4.601 4.170 0.001 0.000 0.297 85 I C -2.014 174.081 176.117 -0.037 0.000 1.380 85 I CA -0.857 60.402 61.300 -0.067 0.000 1.018 85 I CB 2.148 40.104 38.000 -0.073 0.000 1.311 85 I HN -0.205 nan 8.210 nan 0.000 0.439 86 A N 8.032 130.844 122.820 -0.013 0.000 2.258 86 A HA 0.761 5.081 4.320 0.001 0.000 0.316 86 A C -0.938 176.684 177.584 0.063 0.000 1.279 86 A CA -0.376 51.668 52.037 0.011 0.000 0.876 86 A CB 0.407 19.417 19.000 0.017 0.000 1.170 86 A HN 0.577 nan 8.150 nan 0.000 0.520 87 I N 2.763 123.359 120.570 0.043 0.000 2.537 87 I HA 0.583 4.754 4.170 0.001 0.000 0.276 87 I C 0.221 176.374 176.117 0.060 0.000 1.063 87 I CA 0.202 61.547 61.300 0.075 0.000 1.144 87 I CB 1.070 39.078 38.000 0.015 0.000 1.252 87 I HN 0.815 nan 8.210 nan 0.000 0.480 88 A N 7.098 129.983 122.820 0.108 0.000 2.438 88 A HA 0.653 4.974 4.320 0.001 0.000 0.301 88 A C -2.792 174.713 177.584 -0.131 0.000 1.101 88 A CA -0.791 51.244 52.037 -0.004 0.000 0.621 88 A CB 0.955 19.890 19.000 -0.107 0.000 1.350 88 A HN 0.281 nan 8.150 nan 0.000 0.496 89 P HA 0.265 nan 4.420 nan 0.000 0.231 89 P C -0.754 176.054 177.300 -0.820 0.000 1.756 89 P CA 0.247 62.526 63.100 -1.368 0.000 0.990 89 P CB -0.513 29.991 31.700 -1.993 0.000 1.973 90 L N 2.023 123.049 121.223 -0.327 0.000 2.260 90 L HA 0.312 4.652 4.340 0.001 0.000 0.289 90 L C 0.099 176.955 176.870 -0.023 0.000 1.057 90 L CA 0.131 54.966 54.840 -0.008 0.000 0.811 90 L CB 0.689 42.827 42.059 0.132 0.000 1.184 90 L HN -0.057 nan 8.230 nan 0.000 0.429 91 T N 6.564 121.137 114.554 0.031 0.000 2.870 91 T HA 0.315 4.665 4.350 0.001 0.000 0.300 91 T C 0.526 175.025 174.700 -0.335 0.000 0.989 91 T CA 0.088 62.154 62.100 -0.057 0.000 1.139 91 T CB -0.033 68.809 68.868 -0.043 0.000 0.920 91 T HN 0.412 nan 8.240 nan 0.000 0.537 92 I N 4.510 124.733 120.570 -0.579 0.000 2.471 92 I HA 0.257 4.427 4.170 0.001 0.000 0.286 92 I C 0.943 176.857 176.117 -0.339 0.000 1.079 92 I CA -0.082 60.694 61.300 -0.875 0.000 1.398 92 I CB 0.401 37.960 38.000 -0.735 0.000 1.403 92 I HN 0.707 nan 8.210 nan 0.000 0.530 93 T N 2.909 117.387 114.554 -0.126 0.000 2.900 93 T HA 0.298 4.648 4.350 0.001 0.000 0.303 93 T C 0.521 175.274 174.700 0.088 0.000 1.142 93 T CA -0.881 61.221 62.100 0.002 0.000 1.007 93 T CB 1.801 70.698 68.868 0.049 0.000 1.156 93 T HN 0.531 nan 8.240 nan 0.000 0.490 94 L N 1.996 123.253 121.223 0.057 0.000 2.012 94 L HA -0.067 4.273 4.340 0.001 0.000 0.210 94 L C 2.256 179.182 176.870 0.093 0.000 1.073 94 L CA 1.684 56.563 54.840 0.066 0.000 0.748 94 L CB -0.559 41.523 42.059 0.037 0.000 0.891 94 L HN 0.689 nan 8.230 nan 0.000 0.431 95 V N 0.178 120.160 119.914 0.114 0.000 2.392 95 V HA -0.279 3.841 4.120 0.001 0.000 0.249 95 V C 2.660 178.875 176.094 0.200 0.000 1.059 95 V CA 2.174 64.575 62.300 0.169 0.000 1.051 95 V CB -0.840 31.106 31.823 0.205 0.000 0.658 95 V HN 0.474 nan 8.190 nan 0.000 0.455 96 R N -0.170 120.433 120.500 0.172 0.000 2.148 96 R HA -0.080 4.260 4.340 0.001 0.000 0.223 96 R C 2.161 178.409 176.300 -0.087 0.000 1.088 96 R CA 1.000 57.096 56.100 -0.007 0.000 0.985 96 R CB -0.210 30.176 30.300 0.143 0.000 0.880 96 R HN 0.617 nan 8.270 nan 0.000 0.451 97 E N 0.693 120.933 120.200 0.066 0.000 2.401 97 E HA -0.177 4.173 4.350 0.001 0.000 0.199 97 E C 1.281 177.840 176.600 -0.068 0.000 1.023 97 E CA 0.745 57.145 56.400 0.001 0.000 0.859 97 E CB 0.088 29.846 29.700 0.098 0.000 0.780 97 E HN 0.460 nan 8.360 nan 0.000 0.523 98 E N 0.093 120.268 120.200 -0.042 0.000 2.208 98 E HA -0.118 4.232 4.350 0.001 0.000 0.193 98 E C 1.968 178.514 176.600 -0.090 0.000 0.988 98 E CA 1.333 57.716 56.400 -0.028 0.000 0.828 98 E CB 0.310 30.039 29.700 0.050 0.000 0.763 98 E HN 0.245 nan 8.360 nan 0.000 0.478 99 V N -1.700 118.088 119.914 -0.210 0.000 3.562 99 V HA 0.296 4.417 4.120 0.001 0.000 0.270 99 V C 0.631 176.501 176.094 -0.373 0.000 1.418 99 V CA -0.394 61.731 62.300 -0.292 0.000 1.033 99 V CB -0.233 31.334 31.823 -0.427 0.000 0.820 99 V HN 0.143 nan 8.190 nan 0.000 0.441 100 I N -3.075 117.232 120.570 -0.439 0.000 3.095 100 I HA 0.730 4.901 4.170 0.001 0.000 0.310 100 I C -1.683 174.123 176.117 -0.518 0.000 1.196 100 I CA -0.724 60.282 61.300 -0.491 0.000 0.985 100 I CB 2.459 40.079 38.000 -0.633 0.000 1.250 100 I HN -0.192 nan 8.210 nan 0.000 0.446 101 D N 2.048 122.171 120.400 -0.462 0.000 2.198 101 D HA 0.551 5.191 4.640 0.001 0.000 0.247 101 D C -1.343 174.711 176.300 -0.410 0.000 1.010 101 D CA 0.125 53.919 54.000 -0.344 0.000 0.880 101 D CB 2.266 42.967 40.800 -0.164 0.000 1.209 101 D HN 0.259 nan 8.370 nan 0.000 0.451 102 F N 0.229 120.154 119.950 -0.041 0.000 2.556 102 F HA 0.285 4.812 4.527 0.000 0.000 0.327 102 F C 1.074 176.873 175.800 -0.001 0.000 1.059 102 F CA -0.787 57.200 58.000 -0.021 0.000 0.953 102 F CB 1.541 40.523 39.000 -0.031 0.000 1.227 102 F HN 0.128 nan 8.300 nan 0.000 0.478 103 S N 0.891 116.748 115.700 0.261 0.000 2.730 103 S HA 0.485 4.955 4.470 0.001 0.000 0.284 103 S C -0.418 174.256 174.600 0.123 0.000 1.153 103 S CA -1.061 57.234 58.200 0.159 0.000 0.995 103 S CB 0.909 64.206 63.200 0.161 0.000 1.058 103 S HN 0.409 nan 8.310 nan 0.000 0.552 104 K N 2.370 122.822 120.400 0.086 0.000 2.448 104 K HA 0.186 4.506 4.320 0.001 0.000 0.278 104 K C -2.281 174.345 176.600 0.043 0.000 1.009 104 K CA -1.403 54.912 56.287 0.047 0.000 0.995 104 K CB -0.127 32.398 32.500 0.042 0.000 0.917 104 K HN 0.542 nan 8.250 nan 0.000 0.481 105 P HA -0.153 nan 4.420 nan 0.000 0.261 105 P C 0.254 177.568 177.300 0.023 0.000 1.158 105 P CA 0.516 63.557 63.100 -0.098 0.000 0.758 105 P CB 0.095 31.696 31.700 -0.164 0.000 0.763 106 F N 1.953 121.942 119.950 0.065 0.000 2.754 106 F HA 0.453 4.980 4.527 0.001 0.000 0.297 106 F C 0.590 176.456 175.800 0.111 0.000 1.122 106 F CA -0.382 57.684 58.000 0.111 0.000 1.400 106 F CB 0.046 39.153 39.000 0.179 0.000 1.117 106 F HN 0.173 nan 8.300 nan 0.000 0.587 107 M N 0.186 119.745 119.600 -0.068 0.000 2.471 107 M HA 0.433 4.914 4.480 0.001 0.000 0.284 107 M C -1.257 174.856 176.300 -0.311 0.000 1.203 107 M CA -0.534 54.723 55.300 -0.071 0.000 0.915 107 M CB 2.120 34.758 32.600 0.064 0.000 1.734 107 M HN -0.057 nan 8.290 nan 0.000 0.485 108 S N 3.864 119.402 115.700 -0.270 0.000 2.690 108 S HA 0.961 5.432 4.470 0.001 0.000 0.291 108 S C -1.182 173.173 174.600 -0.408 0.000 1.138 108 S CA -0.655 57.348 58.200 -0.328 0.000 1.013 108 S CB 1.082 64.157 63.200 -0.209 0.000 1.053 108 S HN 0.705 nan 8.310 nan 0.000 0.539 109 L N -0.075 120.893 121.223 -0.425 0.000 3.079 109 L HA 0.914 5.254 4.340 0.001 0.000 0.278 109 L C -0.570 176.099 176.870 -0.336 0.000 1.026 109 L CA -0.676 53.927 54.840 -0.396 0.000 0.963 109 L CB 0.678 42.399 42.059 -0.564 0.000 1.526 109 L HN 0.869 nan 8.230 nan 0.000 0.397 110 G N -0.099 108.532 108.800 -0.282 0.000 2.684 110 G HA2 0.646 4.606 3.960 0.001 0.000 0.290 110 G HA3 0.646 4.606 3.960 0.001 0.000 0.290 110 G C -1.350 173.380 174.900 -0.284 0.000 1.425 110 G CA -0.847 44.081 45.100 -0.288 0.000 0.822 110 G HN 0.650 nan 8.290 nan 0.000 0.482 111 I N 1.813 122.154 120.570 -0.382 0.000 2.471 111 I HA 0.318 4.489 4.170 0.001 0.000 0.286 111 I C 0.731 176.699 176.117 -0.247 0.000 1.079 111 I CA 0.027 61.107 61.300 -0.366 0.000 1.398 111 I CB 1.135 38.770 38.000 -0.609 0.000 1.403 111 I HN 0.547 nan 8.210 nan 0.000 0.530 112 S N 6.565 122.167 115.700 -0.163 0.000 2.671 112 S HA 0.722 5.193 4.470 0.001 0.000 0.299 112 S C -0.655 173.898 174.600 -0.078 0.000 1.116 112 S CA -0.972 57.169 58.200 -0.098 0.000 0.912 112 S CB 2.072 65.237 63.200 -0.057 0.000 1.130 112 S HN 0.407 nan 8.310 nan 0.000 0.501 113 I N 1.496 122.037 120.570 -0.048 0.000 2.377 113 I HA 0.407 4.577 4.170 0.001 0.000 0.293 113 I C -0.366 175.744 176.117 -0.011 0.000 0.987 113 I CA -0.529 60.745 61.300 -0.044 0.000 1.185 113 I CB 1.697 39.666 38.000 -0.052 0.000 1.341 113 I HN 0.586 nan 8.210 nan 0.000 0.455 114 M N 8.346 127.953 119.600 0.013 0.000 2.181 114 M HA 0.596 5.076 4.480 0.001 0.000 0.323 114 M C -1.112 175.224 176.300 0.061 0.000 1.004 114 M CA -0.507 54.832 55.300 0.064 0.000 0.941 114 M CB 1.437 34.119 32.600 0.136 0.000 1.579 114 M HN 0.630 nan 8.290 nan 0.000 0.427 115 I N 0.757 121.356 120.570 0.048 0.000 3.170 115 I HA 0.620 4.790 4.170 0.001 0.000 0.312 115 I C -1.073 175.079 176.117 0.058 0.000 1.085 115 I CA -1.181 60.144 61.300 0.042 0.000 0.999 115 I CB 1.907 39.916 38.000 0.014 0.000 1.233 115 I HN 0.672 nan 8.210 nan 0.000 0.467 116 K N 2.176 122.611 120.400 0.058 0.000 2.227 116 K HA 0.297 4.617 4.320 0.001 0.000 0.280 116 K C -0.521 176.103 176.600 0.041 0.000 1.041 116 K CA -0.536 55.785 56.287 0.057 0.000 0.905 116 K CB 0.882 33.421 32.500 0.065 0.000 1.068 116 K HN 0.531 nan 8.250 nan 0.000 0.470 117 K N 2.327 122.749 120.400 0.036 0.000 2.441 117 K HA -0.148 4.173 4.320 0.001 0.000 0.273 117 K C 0.718 177.333 176.600 0.024 0.000 1.090 117 K CA 1.404 57.707 56.287 0.028 0.000 1.158 117 K CB 0.077 32.592 32.500 0.026 0.000 0.847 117 K HN 1.006 nan 8.250 nan 0.000 0.483 118 G N 2.254 111.066 108.800 0.019 0.000 2.481 118 G HA2 -0.217 3.743 3.960 0.001 0.000 0.200 118 G HA3 -0.217 3.743 3.960 0.001 0.000 0.200 118 G C 0.118 175.026 174.900 0.014 0.000 1.012 118 G CA -0.360 44.750 45.100 0.017 0.000 0.676 118 G HN 0.556 nan 8.290 nan 0.000 0.488 119 T N 3.827 118.391 114.554 0.016 0.000 2.866 119 T HA 0.392 4.742 4.350 0.001 0.000 0.293 119 T C -2.036 172.663 174.700 -0.001 0.000 1.005 119 T CA 0.372 62.479 62.100 0.011 0.000 1.162 119 T CB 1.263 70.138 68.868 0.011 0.000 0.968 119 T HN 0.099 nan 8.240 nan 0.000 0.530 120 P HA 0.248 nan 4.420 nan 0.000 0.232 120 P C -0.733 176.552 177.300 -0.025 0.000 1.738 120 P CA 0.144 63.238 63.100 -0.011 0.000 0.948 120 P CB -0.224 31.471 31.700 -0.008 0.000 1.943 121 I N 1.156 121.709 120.570 -0.029 0.000 2.569 121 I HA 0.216 4.386 4.170 0.001 0.000 0.290 121 I C 0.746 176.839 176.117 -0.041 0.000 1.088 121 I CA -0.440 60.830 61.300 -0.050 0.000 1.047 121 I CB 2.697 40.654 38.000 -0.072 0.000 1.237 121 I HN -0.023 nan 8.210 nan 0.000 0.421 122 E N 2.614 122.788 120.200 -0.043 0.000 2.571 122 E HA 0.143 4.493 4.350 0.001 0.000 0.222 122 E C 0.134 176.715 176.600 -0.031 0.000 0.904 122 E CA 0.263 56.645 56.400 -0.030 0.000 1.157 122 E CB 1.345 31.032 29.700 -0.021 0.000 1.158 122 E HN 0.696 nan 8.360 nan 0.000 0.540 123 S N -1.453 114.220 115.700 -0.045 0.000 2.615 123 S HA 0.637 5.107 4.470 0.001 0.000 0.269 123 S C 0.759 175.328 174.600 -0.052 0.000 1.161 123 S CA -0.156 58.024 58.200 -0.033 0.000 0.817 123 S CB 1.417 64.607 63.200 -0.017 0.000 1.131 123 S HN -0.076 nan 8.310 nan 0.000 0.467 124 A N 0.429 123.249 122.820 -0.001 0.000 2.015 124 A HA 0.009 4.329 4.320 0.001 0.000 0.219 124 A C 1.898 179.471 177.584 -0.017 0.000 1.163 124 A CA 1.722 53.772 52.037 0.021 0.000 0.646 124 A CB -1.043 18.100 19.000 0.239 0.000 0.806 124 A HN 0.930 nan 8.150 nan 0.000 0.448 125 E N -0.145 120.047 120.200 -0.014 0.000 2.106 125 E HA -0.215 4.136 4.350 0.001 0.000 0.192 125 E C 1.124 177.680 176.600 -0.073 0.000 0.984 125 E CA 1.234 57.612 56.400 -0.038 0.000 0.806 125 E CB -0.064 29.616 29.700 -0.034 0.000 0.750 125 E HN 0.552 nan 8.360 nan 0.000 0.458 126 D N 0.668 121.015 120.400 -0.089 0.000 2.077 126 D HA -0.173 4.467 4.640 0.001 0.000 0.193 126 D C 2.175 178.369 176.300 -0.176 0.000 0.989 126 D CA 0.874 54.809 54.000 -0.108 0.000 0.831 126 D CB -0.507 40.236 40.800 -0.096 0.000 0.979 126 D HN 0.198 nan 8.370 nan 0.000 0.449 127 L N 1.104 122.153 121.223 -0.291 0.000 1.997 127 L HA -0.259 4.081 4.340 0.001 0.000 0.216 127 L C 2.501 179.073 176.870 -0.498 0.000 1.074 127 L CA 1.865 56.374 54.840 -0.552 0.000 0.763 127 L CB -0.810 40.637 42.059 -1.021 0.000 0.890 127 L HN 0.108 nan 8.230 nan 0.000 0.434 128 S N -1.261 114.231 115.700 -0.347 0.000 2.500 128 S HA -0.162 4.308 4.470 0.001 0.000 0.239 128 S C 1.831 176.393 174.600 -0.065 0.000 0.989 128 S CA 0.940 59.071 58.200 -0.115 0.000 0.951 128 S CB -0.113 63.082 63.200 -0.008 0.000 0.759 128 S HN 0.206 nan 8.310 nan 0.000 0.523 129 K N 1.007 121.353 120.400 -0.091 0.000 2.262 129 K HA 0.192 4.513 4.320 0.001 0.000 0.200 129 K C 0.941 177.514 176.600 -0.046 0.000 1.049 129 K CA 0.608 56.864 56.287 -0.052 0.000 0.979 129 K CB 0.117 32.587 32.500 -0.050 0.000 0.773 129 K HN 0.790 nan 8.250 nan 0.000 0.474 130 Q N -2.452 117.306 119.800 -0.071 0.000 3.017 130 Q HA 0.429 4.769 4.340 0.001 0.000 0.299 130 Q C 0.518 176.483 176.000 -0.059 0.000 1.046 130 Q CA -0.386 55.389 55.803 -0.046 0.000 0.821 130 Q CB 0.721 29.435 28.738 -0.039 0.000 1.481 130 Q HN -0.041 nan 8.270 nan 0.000 0.494 131 T N -5.511 109.036 114.554 -0.013 0.000 3.028 131 T HA 0.160 4.510 4.350 0.001 0.000 0.262 131 T C 1.118 175.857 174.700 0.065 0.000 0.916 131 T CA 0.416 62.529 62.100 0.022 0.000 0.873 131 T CB -0.096 68.831 68.868 0.099 0.000 1.232 131 T HN 0.430 nan 8.240 nan 0.000 0.529 132 E N 1.879 122.106 120.200 0.045 0.000 2.130 132 E HA 0.009 4.359 4.350 0.001 0.000 0.196 132 E C 0.185 176.827 176.600 0.070 0.000 0.998 132 E CA 0.947 57.378 56.400 0.052 0.000 0.806 132 E CB -0.438 29.281 29.700 0.032 0.000 0.738 132 E HN 0.721 nan 8.360 nan 0.000 0.459 133 I N 1.076 121.684 120.570 0.064 0.000 2.307 133 I HA 0.311 4.481 4.170 0.001 0.000 0.289 133 I C -0.046 176.165 176.117 0.158 0.000 1.021 133 I CA -0.799 60.554 61.300 0.088 0.000 1.224 133 I CB 1.260 39.282 38.000 0.036 0.000 1.376 133 I HN 0.031 nan 8.210 nan 0.000 0.470 134 A N 7.104 130.054 122.820 0.217 0.000 2.351 134 A HA 0.644 4.965 4.320 0.001 0.000 0.257 134 A C -0.918 176.781 177.584 0.191 0.000 1.087 134 A CA 0.044 52.252 52.037 0.284 0.000 0.798 134 A CB 0.360 19.573 19.000 0.355 0.000 1.033 134 A HN 0.694 nan 8.150 nan 0.000 0.488 135 Y N -1.659 118.645 120.300 0.006 0.000 2.519 135 Y HA 0.742 5.292 4.550 0.000 0.000 0.336 135 Y C -0.027 175.816 175.900 -0.096 0.000 1.089 135 Y CA -0.621 57.309 58.100 -0.284 0.000 1.025 135 Y CB 0.712 39.016 38.460 -0.259 0.000 1.318 135 Y HN 1.080 nan 8.280 nan 0.000 0.452 136 G N 0.325 109.087 108.800 -0.064 0.000 2.782 136 G HA2 0.696 4.656 3.960 0.001 0.000 0.304 136 G HA3 0.696 4.656 3.960 0.001 0.000 0.304 136 G C -1.239 173.753 174.900 0.152 0.000 1.315 136 G CA -0.433 44.596 45.100 -0.117 0.000 0.791 136 G HN 1.237 nan 8.290 nan 0.000 0.519 137 T N -2.689 111.993 114.554 0.213 0.000 2.778 137 T HA 0.614 4.964 4.350 0.001 0.000 0.293 137 T C -0.601 174.481 174.700 0.637 0.000 1.144 137 T CA -0.621 61.725 62.100 0.411 0.000 1.010 137 T CB 1.396 70.507 68.868 0.404 0.000 1.325 137 T HN 1.260 nan 8.240 nan 0.000 0.515 138 L N 1.959 123.508 121.223 0.544 0.000 2.514 138 L HA 0.216 4.557 4.340 0.001 0.000 0.280 138 L C 1.472 178.601 176.870 0.432 0.000 1.223 138 L CA 0.591 55.713 54.840 0.470 0.000 0.864 138 L CB -0.350 41.903 42.059 0.323 0.000 1.118 138 L HN 0.934 nan 8.230 nan 0.000 0.494 139 D N 1.866 122.480 120.400 0.356 0.000 2.564 139 D HA -0.218 4.422 4.640 0.001 0.000 0.209 139 D C 1.106 177.503 176.300 0.162 0.000 1.075 139 D CA 2.430 56.571 54.000 0.234 0.000 0.922 139 D CB 0.022 40.920 40.800 0.163 0.000 1.186 139 D HN 0.832 nan 8.370 nan 0.000 0.487 140 S N -1.200 114.592 115.700 0.153 0.000 2.792 140 S HA 0.512 4.983 4.470 0.001 0.000 0.177 140 S C 1.247 175.932 174.600 0.142 0.000 1.171 140 S CA 0.005 58.279 58.200 0.124 0.000 1.839 140 S CB -0.974 62.303 63.200 0.129 0.000 0.559 140 S HN 0.862 nan 8.310 nan 0.000 0.458 141 G N 0.561 109.446 108.800 0.143 0.000 2.916 141 G HA2 -0.200 3.760 3.960 0.001 0.000 0.533 141 G HA3 -0.200 3.760 3.960 0.001 0.000 0.533 141 G C 0.611 175.538 174.900 0.046 0.000 1.516 141 G CA 0.236 45.377 45.100 0.067 0.000 0.944 141 G HN 1.427 nan 8.290 nan 0.000 0.555 142 S N -1.144 114.549 115.700 -0.011 0.000 2.428 142 S HA -0.061 4.409 4.470 0.001 0.000 0.230 142 S C 2.217 176.802 174.600 -0.024 0.000 1.014 142 S CA 2.086 60.280 58.200 -0.010 0.000 0.957 142 S CB -0.279 62.898 63.200 -0.039 0.000 0.784 142 S HN 1.044 nan 8.310 nan 0.000 0.499 143 T N 2.678 117.211 114.554 -0.034 0.000 2.674 143 T HA -0.082 4.268 4.350 0.001 0.000 0.265 143 T C 1.796 176.561 174.700 0.109 0.000 1.039 143 T CA 1.551 63.632 62.100 -0.030 0.000 1.150 143 T CB -0.370 68.495 68.868 -0.005 0.000 0.864 143 T HN 0.435 nan 8.240 nan 0.000 0.427 144 K N 0.841 121.368 120.400 0.211 0.000 2.074 144 K HA -0.199 4.121 4.320 0.001 0.000 0.209 144 K C 2.086 178.697 176.600 0.020 0.000 1.048 144 K CA 1.415 57.873 56.287 0.286 0.000 0.926 144 K CB -0.117 32.542 32.500 0.265 0.000 0.713 144 K HN 0.225 nan 8.250 nan 0.000 0.444 145 E N -0.015 120.167 120.200 -0.030 0.000 2.204 145 E HA -0.171 4.179 4.350 0.001 0.000 0.195 145 E C 1.697 178.192 176.600 -0.176 0.000 0.990 145 E CA 0.681 57.007 56.400 -0.124 0.000 0.821 145 E CB -0.327 29.342 29.700 -0.051 0.000 0.750 145 E HN 0.375 nan 8.360 nan 0.000 0.477 146 F N 0.495 120.268 119.950 -0.294 0.000 2.084 146 F HA -0.205 4.322 4.527 0.000 0.000 0.296 146 F C 1.921 177.460 175.800 -0.436 0.000 1.111 146 F CA 1.284 59.033 58.000 -0.419 0.000 1.224 146 F CB -0.329 38.290 39.000 -0.634 0.000 0.991 146 F HN -0.118 nan 8.300 nan 0.000 0.471 147 F N 0.667 120.521 119.950 -0.161 0.000 2.146 147 F HA -0.055 4.473 4.527 0.001 0.000 0.298 147 F C 2.716 178.161 175.800 -0.591 0.000 1.096 147 F CA 1.541 59.418 58.000 -0.204 0.000 1.275 147 F CB -1.056 38.083 39.000 0.233 0.000 1.008 147 F HN -0.085 nan 8.300 nan 0.000 0.480 148 R N 0.717 120.655 120.500 -0.936 0.000 2.096 148 R HA -0.154 4.187 4.340 0.001 0.000 0.235 148 R C 2.371 178.300 176.300 -0.619 0.000 1.127 148 R CA 1.412 56.649 56.100 -1.438 0.000 0.968 148 R CB -0.284 29.296 30.300 -1.201 0.000 0.861 148 R HN 0.209 nan 8.270 nan 0.000 0.440 149 R N 0.207 120.444 120.500 -0.439 0.000 2.223 149 R HA 0.059 4.399 4.340 0.001 0.000 0.198 149 R C 0.101 176.252 176.300 -0.248 0.000 0.984 149 R CA 0.155 56.087 56.100 -0.280 0.000 1.018 149 R CB 0.100 30.260 30.300 -0.233 0.000 0.945 149 R HN -0.009 nan 8.270 nan 0.000 0.479 150 S N 1.149 116.644 115.700 -0.341 0.000 2.510 150 S HA 0.100 4.570 4.470 0.001 0.000 0.279 150 S C 0.642 175.209 174.600 -0.055 0.000 1.284 150 S CA -0.290 57.754 58.200 -0.261 0.000 1.059 150 S CB 0.856 63.773 63.200 -0.472 0.000 0.901 150 S HN 0.098 nan 8.310 nan 0.000 0.491 151 K N 3.944 124.328 120.400 -0.027 0.000 2.374 151 K HA 0.280 4.601 4.320 0.001 0.000 0.196 151 K C 0.192 176.808 176.600 0.027 0.000 1.023 151 K CA 0.003 56.301 56.287 0.018 0.000 1.103 151 K CB -0.054 32.449 32.500 0.005 0.000 0.848 151 K HN 0.660 nan 8.250 nan 0.000 0.528 152 I N 1.643 122.229 120.570 0.026 0.000 2.662 152 I HA -0.145 4.026 4.170 0.001 0.000 0.285 152 I C 1.730 177.820 176.117 -0.045 0.000 1.161 152 I CA -0.193 61.091 61.300 -0.026 0.000 1.415 152 I CB 0.897 38.860 38.000 -0.060 0.000 1.385 152 I HN 0.089 nan 8.210 nan 0.000 0.552 153 A N 6.424 129.212 122.820 -0.054 0.000 1.935 153 A HA -0.238 4.082 4.320 0.001 0.000 0.224 153 A C 2.125 179.691 177.584 -0.032 0.000 1.324 153 A CA 2.684 54.701 52.037 -0.033 0.000 0.686 153 A CB -0.897 18.075 19.000 -0.046 0.000 0.837 153 A HN 0.635 nan 8.150 nan 0.000 0.481 154 V N -1.377 118.446 119.914 -0.152 0.000 2.283 154 V HA -0.184 3.937 4.120 0.001 0.000 0.243 154 V C 2.341 178.513 176.094 0.130 0.000 1.039 154 V CA 2.020 64.256 62.300 -0.106 0.000 1.016 154 V CB -1.053 30.603 31.823 -0.278 0.000 0.650 154 V HN 0.537 nan 8.190 nan 0.000 0.449 155 F N 0.837 120.925 119.950 0.230 0.000 2.134 155 F HA -0.121 4.406 4.527 0.000 0.000 0.299 155 F C 2.360 178.371 175.800 0.351 0.000 1.097 155 F CA 1.292 59.521 58.000 0.383 0.000 1.264 155 F CB -1.149 38.079 39.000 0.379 0.000 1.001 155 F HN 0.259 nan 8.300 nan 0.000 0.479 156 D N 0.695 121.328 120.400 0.388 0.000 2.144 156 D HA -0.205 4.435 4.640 0.001 0.000 0.199 156 D C 2.146 178.637 176.300 0.318 0.000 0.984 156 D CA 1.208 55.408 54.000 0.333 0.000 0.834 156 D CB -0.215 40.706 40.800 0.202 0.000 0.955 156 D HN 0.267 nan 8.370 nan 0.000 0.465 157 K N -0.621 119.924 120.400 0.243 0.000 2.211 157 K HA -0.082 4.238 4.320 0.001 0.000 0.203 157 K C 2.208 178.958 176.600 0.251 0.000 1.050 157 K CA 0.778 57.184 56.287 0.197 0.000 0.945 157 K CB -0.000 32.580 32.500 0.133 0.000 0.732 157 K HN 0.196 nan 8.250 nan 0.000 0.451 158 M N -0.675 119.118 119.600 0.321 0.000 2.193 158 M HA -0.114 4.366 4.480 0.001 0.000 0.265 158 M C 2.024 178.504 176.300 0.300 0.000 1.071 158 M CA 1.099 56.600 55.300 0.335 0.000 1.140 158 M CB -0.369 32.399 32.600 0.279 0.000 1.369 158 M HN 0.373 nan 8.290 nan 0.000 0.423 159 W N 1.401 122.796 121.300 0.160 0.000 2.358 159 W HA -0.173 4.488 4.660 0.001 0.000 0.303 159 W C 1.502 178.099 176.519 0.130 0.000 1.208 159 W CA 1.644 59.084 57.345 0.157 0.000 1.274 159 W CB -0.234 29.366 29.460 0.235 0.000 1.138 159 W HN 0.150 nan 8.180 nan 0.000 0.515 160 T N 0.390 114.963 114.554 0.033 0.000 2.788 160 T HA -0.306 4.045 4.350 0.001 0.000 0.268 160 T C 1.310 175.925 174.700 -0.141 0.000 1.044 160 T CA 1.945 63.979 62.100 -0.110 0.000 1.139 160 T CB -0.845 68.050 68.868 0.045 0.000 0.867 160 T HN 0.391 nan 8.240 nan 0.000 0.454 161 Y N 1.620 121.844 120.300 -0.128 0.000 2.163 161 Y HA -0.043 4.507 4.550 0.000 0.000 0.288 161 Y C 2.248 177.980 175.900 -0.280 0.000 1.136 161 Y CA 1.240 59.242 58.100 -0.164 0.000 1.147 161 Y CB -0.443 37.951 38.460 -0.111 0.000 0.987 161 Y HN 0.091 nan 8.280 nan 0.000 0.509 162 M N -0.119 119.181 119.600 -0.501 0.000 2.213 162 M HA -0.199 4.281 4.480 0.001 0.000 0.263 162 M C 2.258 178.298 176.300 -0.433 0.000 1.062 162 M CA 1.685 56.624 55.300 -0.601 0.000 1.105 162 M CB -0.328 32.088 32.600 -0.308 0.000 1.385 162 M HN 0.172 nan 8.290 nan 0.000 0.417 163 R N -0.559 119.594 120.500 -0.577 0.000 2.189 163 R HA -0.030 4.310 4.340 0.001 0.000 0.223 163 R C 1.585 177.689 176.300 -0.327 0.000 1.092 163 R CA 1.091 56.875 56.100 -0.527 0.000 0.989 163 R CB 0.060 29.915 30.300 -0.741 0.000 0.876 163 R HN 0.255 nan 8.270 nan 0.000 0.457 164 S N -0.428 115.056 115.700 -0.359 0.000 2.526 164 S HA 0.246 4.716 4.470 0.001 0.000 0.220 164 S C 0.295 174.718 174.600 -0.296 0.000 1.017 164 S CA -0.244 57.793 58.200 -0.270 0.000 0.930 164 S CB 1.052 64.124 63.200 -0.213 0.000 0.856 164 S HN 0.347 nan 8.310 nan 0.000 0.497 165 A N 2.040 124.577 122.820 -0.471 0.000 2.520 165 A HA 0.332 4.653 4.320 0.001 0.000 0.235 165 A C 0.214 177.672 177.584 -0.211 0.000 1.065 165 A CA 0.466 52.240 52.037 -0.438 0.000 0.764 165 A CB 0.195 18.804 19.000 -0.651 0.000 1.002 165 A HN 0.387 nan 8.150 nan 0.000 0.502 166 E N 1.304 121.421 120.200 -0.138 0.000 2.307 166 E HA 0.331 4.681 4.350 0.001 0.000 0.280 166 E C -2.243 174.327 176.600 -0.049 0.000 0.900 166 E CA -1.238 55.116 56.400 -0.077 0.000 0.790 166 E CB 1.456 31.118 29.700 -0.063 0.000 1.261 166 E HN 0.824 nan 8.360 nan 0.000 0.405 167 P HA 0.044 nan 4.420 nan 0.000 0.285 167 P C -0.004 177.271 177.300 -0.042 0.000 1.282 167 P CA -0.487 62.591 63.100 -0.037 0.000 0.778 167 P CB 0.450 32.130 31.700 -0.032 0.000 1.222 168 S N -0.858 114.835 115.700 -0.010 0.000 2.537 168 S HA 0.081 4.551 4.470 0.001 0.000 0.286 168 S C 1.088 175.688 174.600 -0.001 0.000 1.299 168 S CA -0.399 57.827 58.200 0.043 0.000 1.067 168 S CB -0.246 63.025 63.200 0.118 0.000 0.864 168 S HN 0.341 nan 8.310 nan 0.000 0.494 169 V N 3.479 123.350 119.914 -0.071 0.000 3.649 169 V HA 0.433 4.553 4.120 0.001 0.000 0.275 169 V C 0.102 176.101 176.094 -0.159 0.000 1.281 169 V CA -0.110 62.122 62.300 -0.112 0.000 1.143 169 V CB -1.317 30.367 31.823 -0.232 0.000 0.892 169 V HN 0.620 nan 8.190 nan 0.000 0.441 170 F N 1.113 121.123 119.950 0.101 0.000 2.380 170 F HA 0.749 5.276 4.527 0.000 0.000 0.321 170 F C 0.269 176.126 175.800 0.096 0.000 1.103 170 F CA -0.568 57.523 58.000 0.152 0.000 1.067 170 F CB 1.780 40.855 39.000 0.126 0.000 1.265 170 F HN 0.029 nan 8.300 nan 0.000 0.517 171 V N -0.504 119.603 119.914 0.321 0.000 3.078 171 V HA 0.572 4.693 4.120 0.001 0.000 0.311 171 V C 0.099 176.310 176.094 0.195 0.000 1.138 171 V CA -1.177 61.219 62.300 0.159 0.000 1.007 171 V CB 2.139 33.975 31.823 0.022 0.000 1.045 171 V HN 0.760 nan 8.190 nan 0.000 0.432 172 R N 0.717 121.295 120.500 0.129 0.000 2.246 172 R HA 0.259 4.599 4.340 0.001 0.000 0.199 172 R C 0.543 176.934 176.300 0.152 0.000 0.984 172 R CA 1.126 57.306 56.100 0.134 0.000 1.015 172 R CB 0.249 30.603 30.300 0.090 0.000 0.930 172 R HN 1.005 nan 8.270 nan 0.000 0.475 173 T N -5.263 109.376 114.554 0.141 0.000 2.868 173 T HA 0.199 4.549 4.350 0.001 0.000 0.306 173 T C 0.772 175.574 174.700 0.171 0.000 1.224 173 T CA -0.849 61.352 62.100 0.168 0.000 1.012 173 T CB 1.956 70.895 68.868 0.119 0.000 1.221 173 T HN -0.219 nan 8.240 nan 0.000 0.499 174 T N 1.283 115.983 114.554 0.243 0.000 2.720 174 T HA -0.057 4.293 4.350 0.001 0.000 0.268 174 T C 2.393 177.180 174.700 0.144 0.000 1.037 174 T CA 1.763 64.035 62.100 0.287 0.000 1.144 174 T CB -0.811 68.252 68.868 0.325 0.000 0.864 174 T HN 0.864 nan 8.240 nan 0.000 0.444 175 A N 1.380 124.270 122.820 0.116 0.000 1.908 175 A HA -0.188 4.133 4.320 0.001 0.000 0.218 175 A C 2.242 179.830 177.584 0.008 0.000 1.181 175 A CA 1.914 53.995 52.037 0.073 0.000 0.627 175 A CB -0.626 18.418 19.000 0.073 0.000 0.818 175 A HN 0.584 nan 8.150 nan 0.000 0.445 176 E N -0.689 119.501 120.200 -0.018 0.000 2.110 176 E HA -0.133 4.217 4.350 0.001 0.000 0.193 176 E C 2.099 178.593 176.600 -0.176 0.000 0.988 176 E CA 0.989 57.349 56.400 -0.068 0.000 0.804 176 E CB -0.357 29.317 29.700 -0.044 0.000 0.745 176 E HN 0.552 nan 8.360 nan 0.000 0.458 177 G N 0.409 108.997 108.800 -0.352 0.000 2.408 177 G HA2 -0.201 3.760 3.960 0.001 0.000 0.217 177 G HA3 -0.201 3.760 3.960 0.001 0.000 0.217 177 G C 1.636 176.281 174.900 -0.426 0.000 1.150 177 G CA 0.817 45.426 45.100 -0.818 0.000 0.776 177 G HN 0.210 nan 8.290 nan 0.000 0.542 178 V N 1.339 121.152 119.914 -0.167 0.000 2.427 178 V HA -0.048 4.072 4.120 0.001 0.000 0.248 178 V C 3.245 179.363 176.094 0.039 0.000 1.051 178 V CA 1.820 64.152 62.300 0.052 0.000 1.048 178 V CB -0.606 31.290 31.823 0.120 0.000 0.666 178 V HN 0.462 nan 8.190 nan 0.000 0.456 179 A N 0.257 123.074 122.820 -0.004 0.000 1.873 179 A HA -0.221 4.099 4.320 0.001 0.000 0.215 179 A C 2.395 179.972 177.584 -0.011 0.000 1.186 179 A CA 1.856 53.893 52.037 0.000 0.000 0.616 179 A CB -0.553 18.440 19.000 -0.012 0.000 0.823 179 A HN 0.461 nan 8.150 nan 0.000 0.442 180 R N -0.367 120.096 120.500 -0.061 0.000 2.127 180 R HA -0.101 4.240 4.340 0.001 0.000 0.238 180 R C 1.783 178.111 176.300 0.047 0.000 1.134 180 R CA 1.601 57.639 56.100 -0.104 0.000 0.975 180 R CB -0.370 29.734 30.300 -0.327 0.000 0.865 180 R HN 0.301 nan 8.270 nan 0.000 0.447 181 V N 0.756 120.768 119.914 0.163 0.000 2.427 181 V HA -0.208 3.912 4.120 0.001 0.000 0.248 181 V C 2.271 178.448 176.094 0.137 0.000 1.051 181 V CA 1.892 64.337 62.300 0.242 0.000 1.048 181 V CB -0.421 31.535 31.823 0.223 0.000 0.666 181 V HN 0.386 nan 8.190 nan 0.000 0.456 182 R N -0.219 120.334 120.500 0.088 0.000 2.115 182 R HA -0.092 4.248 4.340 0.001 0.000 0.226 182 R C 2.258 178.586 176.300 0.047 0.000 1.100 182 R CA 1.002 57.139 56.100 0.062 0.000 0.980 182 R CB -0.148 30.181 30.300 0.048 0.000 0.875 182 R HN 0.355 nan 8.270 nan 0.000 0.445 183 K N -0.166 120.255 120.400 0.034 0.000 2.211 183 K HA 0.132 4.453 4.320 0.001 0.000 0.201 183 K C 1.637 178.253 176.600 0.027 0.000 1.052 183 K CA 0.679 56.977 56.287 0.019 0.000 0.973 183 K CB 0.212 32.710 32.500 -0.003 0.000 0.766 183 K HN -0.120 nan 8.250 nan 0.000 0.466 184 S N 1.631 117.356 115.700 0.043 0.000 2.641 184 S HA -0.035 4.435 4.470 0.001 0.000 0.239 184 S C -0.267 174.377 174.600 0.073 0.000 0.972 184 S CA 0.342 58.579 58.200 0.062 0.000 0.954 184 S CB -0.540 62.733 63.200 0.122 0.000 0.767 184 S HN 0.234 nan 8.310 nan 0.000 0.539 185 K N 0.562 120.999 120.400 0.060 0.000 3.540 185 K HA -0.235 4.086 4.320 0.001 0.000 0.274 185 K C 0.891 177.527 176.600 0.060 0.000 0.890 185 K CA 0.275 56.593 56.287 0.052 0.000 0.701 185 K CB -2.192 30.331 32.500 0.038 0.000 1.523 185 K HN 0.623 nan 8.250 nan 0.000 0.450 186 G N 0.093 108.938 108.800 0.075 0.000 2.148 186 G HA2 -0.314 3.647 3.960 0.001 0.000 0.254 186 G HA3 -0.314 3.647 3.960 0.001 0.000 0.254 186 G C 0.487 175.436 174.900 0.082 0.000 0.981 186 G CA 0.563 45.705 45.100 0.070 0.000 0.670 186 G HN 0.332 nan 8.290 nan 0.000 0.528 187 K N -0.985 119.483 120.400 0.114 0.000 2.399 187 K HA 0.344 4.664 4.320 0.001 0.000 0.204 187 K C -0.410 176.326 176.600 0.226 0.000 1.023 187 K CA -0.271 56.094 56.287 0.131 0.000 1.127 187 K CB 0.571 33.135 32.500 0.106 0.000 0.856 187 K HN 0.557 nan 8.250 nan 0.000 0.514 188 Y N -0.036 120.305 120.300 0.068 0.000 2.482 188 Y HA 0.480 5.030 4.550 0.000 0.000 0.334 188 Y C -1.794 174.174 175.900 0.113 0.000 1.091 188 Y CA -1.303 56.852 58.100 0.093 0.000 1.027 188 Y CB 1.650 40.150 38.460 0.067 0.000 1.306 188 Y HN -0.023 nan 8.280 nan 0.000 0.446 189 A N 4.966 127.482 122.820 -0.507 0.000 2.356 189 A HA 0.617 4.937 4.320 0.001 0.000 0.310 189 A C -2.456 174.841 177.584 -0.479 0.000 1.075 189 A CA -0.568 51.286 52.037 -0.304 0.000 0.746 189 A CB 0.771 19.678 19.000 -0.155 0.000 1.221 189 A HN 0.657 nan 8.150 nan 0.000 0.443 190 Y N 2.546 122.669 120.300 -0.295 0.000 2.330 190 Y HA 0.614 5.164 4.550 0.000 0.000 0.336 190 Y C -1.184 174.710 175.900 -0.009 0.000 1.036 190 Y CA -1.450 56.577 58.100 -0.122 0.000 1.125 190 Y CB 1.298 39.825 38.460 0.111 0.000 1.194 190 Y HN 0.474 nan 8.280 nan 0.000 0.469 191 L N 7.932 128.962 121.223 -0.322 0.000 2.262 191 L HA 0.501 4.842 4.340 0.001 0.000 0.288 191 L C -0.457 176.084 176.870 -0.547 0.000 1.035 191 L CA -0.163 54.514 54.840 -0.271 0.000 0.820 191 L CB 0.614 42.692 42.059 0.032 0.000 1.204 191 L HN 0.659 nan 8.230 nan 0.000 0.424 192 L N -0.577 120.378 121.223 -0.446 0.000 2.397 192 L HA 0.723 5.063 4.340 0.001 0.000 0.251 192 L C -0.531 176.242 176.870 -0.161 0.000 1.064 192 L CA -1.095 53.531 54.840 -0.356 0.000 0.859 192 L CB 1.802 43.648 42.059 -0.355 0.000 1.468 192 L HN 0.292 nan 8.230 nan 0.000 0.411 193 E N 0.798 120.947 120.200 -0.085 0.000 2.376 193 E HA 0.067 4.418 4.350 0.001 0.000 0.266 193 E C 1.022 177.633 176.600 0.019 0.000 1.009 193 E CA 0.482 56.851 56.400 -0.052 0.000 0.902 193 E CB 1.334 31.041 29.700 0.012 0.000 0.972 193 E HN 0.758 nan 8.360 nan 0.000 0.439 194 S N 2.350 118.026 115.700 -0.040 0.000 2.390 194 S HA -0.364 4.106 4.470 0.001 0.000 0.234 194 S C 2.061 176.719 174.600 0.096 0.000 1.063 194 S CA 2.256 60.456 58.200 -0.001 0.000 1.108 194 S CB -1.271 61.889 63.200 -0.067 0.000 0.975 194 S HN 0.785 nan 8.310 nan 0.000 0.442 195 T N 1.125 115.748 114.554 0.115 0.000 2.635 195 T HA -0.160 4.190 4.350 0.001 0.000 0.267 195 T C 1.905 176.932 174.700 0.546 0.000 1.040 195 T CA 1.854 64.105 62.100 0.251 0.000 1.156 195 T CB -0.837 68.226 68.868 0.324 0.000 0.863 195 T HN 0.447 nan 8.240 nan 0.000 0.430 196 M N 1.462 121.355 119.600 0.489 0.000 2.117 196 M HA -0.058 4.423 4.480 0.001 0.000 0.262 196 M C 2.654 179.165 176.300 0.352 0.000 1.065 196 M CA 1.693 57.255 55.300 0.437 0.000 1.114 196 M CB -0.714 32.102 32.600 0.361 0.000 1.361 196 M HN 0.268 nan 8.290 nan 0.000 0.408 197 N N 0.924 119.779 118.700 0.258 0.000 2.036 197 N HA -0.194 4.546 4.740 0.001 0.000 0.195 197 N C 1.393 177.025 175.510 0.204 0.000 1.037 197 N CA 1.883 55.049 53.050 0.195 0.000 0.855 197 N CB -0.156 38.401 38.487 0.117 0.000 1.033 197 N HN 0.411 nan 8.380 nan 0.000 0.423 198 E N -1.332 119.006 120.200 0.230 0.000 2.153 198 E HA -0.200 4.151 4.350 0.001 0.000 0.194 198 E C 1.677 178.421 176.600 0.241 0.000 0.988 198 E CA 0.760 57.296 56.400 0.227 0.000 0.811 198 E CB -0.243 29.601 29.700 0.239 0.000 0.746 198 E HN 0.483 nan 8.360 nan 0.000 0.466 199 Y N 1.225 121.641 120.300 0.194 0.000 2.145 199 Y HA -0.208 4.342 4.550 0.001 0.000 0.286 199 Y C 1.860 177.762 175.900 0.003 0.000 1.145 199 Y CA 1.277 59.388 58.100 0.019 0.000 1.148 199 Y CB 0.043 38.387 38.460 -0.192 0.000 0.981 199 Y HN -0.020 nan 8.280 nan 0.000 0.507 200 I N 0.737 121.328 120.570 0.035 0.000 2.676 200 I HA -0.207 3.963 4.170 0.001 0.000 0.259 200 I C 2.311 178.400 176.117 -0.046 0.000 1.194 200 I CA 1.358 62.634 61.300 -0.040 0.000 1.473 200 I CB -1.312 36.755 38.000 0.111 0.000 1.096 200 I HN 0.430 nan 8.210 nan 0.000 0.443 201 E N 0.970 121.177 120.200 0.011 0.000 2.204 201 E HA -0.234 4.116 4.350 0.001 0.000 0.195 201 E C 0.842 177.437 176.600 -0.008 0.000 0.990 201 E CA 0.948 57.364 56.400 0.027 0.000 0.821 201 E CB 0.238 29.982 29.700 0.072 0.000 0.750 201 E HN 0.318 nan 8.360 nan 0.000 0.477 202 Q N 0.462 120.221 119.800 -0.069 0.000 2.302 202 Q HA 0.274 4.614 4.340 0.001 0.000 0.332 202 Q C -1.190 174.714 176.000 -0.159 0.000 0.913 202 Q CA -0.005 55.752 55.803 -0.077 0.000 1.098 202 Q CB 0.697 29.418 28.738 -0.029 0.000 1.236 202 Q HN 0.028 nan 8.270 nan 0.000 0.436 203 R N -0.232 120.177 120.500 -0.153 0.000 2.668 203 R HA 0.404 4.744 4.340 0.001 0.000 0.272 203 R C -0.628 175.628 176.300 -0.074 0.000 1.019 203 R CA -1.145 54.862 56.100 -0.154 0.000 0.894 203 R CB 1.352 31.494 30.300 -0.263 0.000 1.228 203 R HN -0.075 nan 8.270 nan 0.000 0.460 204 K N 2.560 122.932 120.400 -0.048 0.000 2.469 204 K HA 0.042 4.363 4.320 0.001 0.000 0.274 204 K C -1.412 175.182 176.600 -0.011 0.000 0.983 204 K CA -0.887 55.388 56.287 -0.020 0.000 0.974 204 K CB 0.440 32.934 32.500 -0.010 0.000 0.913 204 K HN 0.441 nan 8.250 nan 0.000 0.493 205 P HA 0.052 nan 4.420 nan 0.000 0.256 205 P C -0.684 176.619 177.300 0.006 0.000 1.335 205 P CA -0.108 62.995 63.100 0.006 0.000 0.808 205 P CB -0.224 31.484 31.700 0.013 0.000 1.305 206 c N 1.996 120.595 118.600 -0.001 0.000 3.514 206 c HA -0.114 4.457 4.570 0.001 0.000 0.286 206 c C 0.996 175.095 174.090 0.015 0.000 1.302 206 c CA 1.173 57.504 56.329 0.003 0.000 2.239 206 c CB -2.725 39.785 42.510 0.001 0.000 1.429 206 c HN 0.554 nan 8.230 nan 0.000 0.565 207 D N -1.080 119.333 120.400 0.022 0.000 2.527 207 D HA 0.174 4.814 4.640 0.001 0.000 0.224 207 D C 0.317 176.641 176.300 0.040 0.000 1.217 207 D CA 0.528 54.546 54.000 0.029 0.000 0.819 207 D CB 0.069 40.887 40.800 0.030 0.000 1.061 207 D HN 0.650 nan 8.370 nan 0.000 0.515 208 T N -0.848 113.732 114.554 0.043 0.000 2.879 208 T HA 0.649 5.000 4.350 0.001 0.000 0.290 208 T C -0.004 174.728 174.700 0.053 0.000 0.993 208 T CA -0.941 61.193 62.100 0.057 0.000 0.975 208 T CB 1.780 70.694 68.868 0.077 0.000 0.981 208 T HN 0.225 nan 8.240 nan 0.000 0.439 209 M N 1.154 120.784 119.600 0.051 0.000 2.662 209 M HA 0.665 5.145 4.480 0.001 0.000 0.310 209 M C -0.717 175.612 176.300 0.048 0.000 1.204 209 M CA -1.074 54.255 55.300 0.048 0.000 0.891 209 M CB 2.427 35.049 32.600 0.037 0.000 1.732 209 M HN 0.570 nan 8.290 nan 0.000 0.467 210 K N 2.507 122.937 120.400 0.049 0.000 2.234 210 K HA 0.572 4.892 4.320 0.001 0.000 0.277 210 K C -1.112 175.502 176.600 0.023 0.000 1.038 210 K CA -0.692 55.619 56.287 0.040 0.000 0.888 210 K CB 1.043 33.574 32.500 0.052 0.000 1.091 210 K HN 0.740 nan 8.250 nan 0.000 0.467 211 V N 0.877 120.796 119.914 0.009 0.000 2.994 211 V HA 0.875 4.995 4.120 0.001 0.000 0.318 211 V C 0.409 176.498 176.094 -0.008 0.000 1.085 211 V CA 0.109 62.408 62.300 -0.001 0.000 0.998 211 V CB 0.770 32.588 31.823 -0.008 0.000 1.063 211 V HN 1.090 nan 8.190 nan 0.000 0.447 212 G N 0.486 109.282 108.800 -0.008 0.000 2.804 212 G HA2 -0.156 3.805 3.960 0.001 0.000 0.230 212 G HA3 -0.156 3.805 3.960 0.001 0.000 0.230 212 G C -0.128 174.768 174.900 -0.006 0.000 1.386 212 G CA -0.120 44.976 45.100 -0.007 0.000 0.875 212 G HN 1.546 nan 8.290 nan 0.000 0.557 213 C N -0.067 119.232 119.300 -0.002 0.000 2.407 213 C HA 0.653 5.113 4.460 0.001 0.000 0.366 213 C C 0.525 175.502 174.990 -0.023 0.000 1.213 213 C CA -1.034 57.977 59.018 -0.011 0.000 2.011 213 C CB 1.243 28.981 27.740 -0.005 0.000 2.306 213 C HN 0.827 nan 8.230 nan 0.000 0.527 214 N N 1.292 119.961 118.700 -0.051 0.000 2.412 214 N HA 0.091 4.831 4.740 0.001 0.000 0.258 214 N C 0.476 175.928 175.510 -0.097 0.000 1.236 214 N CA -0.129 52.860 53.050 -0.102 0.000 0.882 214 N CB 0.274 38.684 38.487 -0.128 0.000 1.066 214 N HN 0.406 nan 8.380 nan 0.000 0.465 215 L N 0.948 122.057 121.223 -0.191 0.000 2.313 215 L HA 0.024 4.364 4.340 0.001 0.000 0.214 215 L C 0.865 177.579 176.870 -0.259 0.000 1.119 215 L CA 1.213 55.939 54.840 -0.190 0.000 0.809 215 L CB -0.644 41.081 42.059 -0.557 0.000 0.933 215 L HN 0.681 nan 8.230 nan 0.000 0.449 216 D N -3.942 116.231 120.400 -0.379 0.000 2.759 216 D HA 0.352 4.992 4.640 0.001 0.000 0.321 216 D C -0.872 175.288 176.300 -0.234 0.000 1.267 216 D CA -0.638 53.192 54.000 -0.284 0.000 0.933 216 D CB 1.478 41.987 40.800 -0.485 0.000 1.431 216 D HN -0.270 nan 8.370 nan 0.000 0.504 217 S N -1.193 114.399 115.700 -0.179 0.000 2.571 217 S HA 0.697 5.167 4.470 0.001 0.000 0.284 217 S C -1.254 173.233 174.600 -0.189 0.000 1.128 217 S CA -0.684 57.410 58.200 -0.178 0.000 0.970 217 S CB 0.589 63.715 63.200 -0.123 0.000 1.039 217 S HN 0.689 nan 8.310 nan 0.000 0.485 218 K N 1.731 121.985 120.400 -0.243 0.000 2.580 218 K HA 0.738 5.059 4.320 0.001 0.000 0.288 218 K C -0.601 175.788 176.600 -0.351 0.000 1.041 218 K CA -1.275 54.854 56.287 -0.264 0.000 0.855 218 K CB 0.673 33.015 32.500 -0.262 0.000 1.543 218 K HN 0.667 nan 8.250 nan 0.000 0.388 219 G N -0.074 108.502 108.800 -0.375 0.000 2.660 219 G HA2 0.586 4.547 3.960 0.001 0.000 0.294 219 G HA3 0.586 4.547 3.960 0.001 0.000 0.294 219 G C -1.802 172.806 174.900 -0.485 0.000 1.369 219 G CA -0.586 44.237 45.100 -0.462 0.000 0.912 219 G HN 0.292 nan 8.290 nan 0.000 0.479 220 Y N -0.334 119.640 120.300 -0.543 0.000 2.316 220 Y HA 0.702 5.252 4.550 0.000 0.000 0.324 220 Y C 0.967 176.414 175.900 -0.755 0.000 1.267 220 Y CA -0.565 57.119 58.100 -0.693 0.000 1.311 220 Y CB 2.020 39.930 38.460 -0.918 0.000 1.267 220 Y HN 0.759 nan 8.280 nan 0.000 0.516 221 G N 1.386 109.977 108.800 -0.349 0.000 2.720 221 G HA2 0.502 4.462 3.960 0.001 0.000 0.295 221 G HA3 0.502 4.462 3.960 0.001 0.000 0.295 221 G C -1.726 173.331 174.900 0.261 0.000 1.437 221 G CA -0.921 44.129 45.100 -0.084 0.000 0.886 221 G HN 0.347 nan 8.290 nan 0.000 0.509 222 I N 1.306 122.101 120.570 0.375 0.000 2.533 222 I HA 0.435 4.605 4.170 0.001 0.000 0.284 222 I C 0.851 177.143 176.117 0.291 0.000 1.109 222 I CA -0.415 61.081 61.300 0.326 0.000 1.412 222 I CB 0.604 38.755 38.000 0.251 0.000 1.396 222 I HN 0.572 nan 8.210 nan 0.000 0.543 223 A N 5.673 128.605 122.820 0.186 0.000 2.337 223 A HA 0.854 5.174 4.320 0.001 0.000 0.329 223 A C 0.059 177.585 177.584 -0.096 0.000 1.146 223 A CA -0.386 51.635 52.037 -0.026 0.000 0.800 223 A CB 1.289 20.207 19.000 -0.137 0.000 1.220 223 A HN 0.800 nan 8.150 nan 0.000 0.472 224 T N -0.060 114.388 114.554 -0.175 0.000 2.916 224 T HA 0.745 5.095 4.350 0.001 0.000 0.305 224 T C -3.269 171.309 174.700 -0.203 0.000 1.119 224 T CA -1.927 60.084 62.100 -0.149 0.000 1.008 224 T CB 1.914 70.725 68.868 -0.095 0.000 1.129 224 T HN 0.422 nan 8.240 nan 0.000 0.480 225 P HA 0.080 nan 4.420 nan 0.000 0.264 225 P C -0.214 176.985 177.300 -0.168 0.000 1.193 225 P CA -0.287 62.695 63.100 -0.196 0.000 0.763 225 P CB 0.496 32.099 31.700 -0.161 0.000 0.810 226 K N 2.601 122.888 120.400 -0.188 0.000 2.365 226 K HA 0.031 4.351 4.320 0.001 0.000 0.268 226 K C 1.169 177.708 176.600 -0.102 0.000 1.173 226 K CA 1.458 57.658 56.287 -0.145 0.000 1.204 226 K CB -1.014 31.399 32.500 -0.145 0.000 0.832 226 K HN 0.922 nan 8.250 nan 0.000 0.481 227 G N 2.010 110.761 108.800 -0.081 0.000 2.226 227 G HA2 -0.210 3.750 3.960 0.001 0.000 0.176 227 G HA3 -0.210 3.750 3.960 0.001 0.000 0.176 227 G C -0.143 174.725 174.900 -0.054 0.000 1.042 227 G CA 0.085 45.150 45.100 -0.058 0.000 0.732 227 G HN 0.551 nan 8.290 nan 0.000 0.494 228 S N -0.136 115.529 115.700 -0.058 0.000 2.475 228 S HA 0.647 5.118 4.470 0.001 0.000 0.298 228 S C 1.590 176.170 174.600 -0.033 0.000 1.119 228 S CA 0.632 58.801 58.200 -0.052 0.000 1.085 228 S CB 1.202 64.361 63.200 -0.068 0.000 1.028 228 S HN 1.371 nan 8.310 nan 0.000 0.489 229 S N 4.574 120.259 115.700 -0.026 0.000 2.660 229 S HA 0.127 4.598 4.470 0.001 0.000 0.228 229 S C 0.963 175.564 174.600 0.002 0.000 0.966 229 S CA 0.134 58.329 58.200 -0.010 0.000 0.940 229 S CB -0.539 62.657 63.200 -0.006 0.000 0.773 229 S HN 0.732 nan 8.310 nan 0.000 0.535 230 L N 0.284 121.502 121.223 -0.008 0.000 2.693 230 L HA 0.368 4.708 4.340 0.001 0.000 0.235 230 L C 2.214 179.099 176.870 0.025 0.000 1.127 230 L CA 0.211 55.058 54.840 0.012 0.000 0.914 230 L CB -0.356 41.682 42.059 -0.033 0.000 1.193 230 L HN 0.455 nan 8.230 nan 0.000 0.502 231 G N 0.637 109.441 108.800 0.008 0.000 2.547 231 G HA2 -0.202 3.758 3.960 0.001 0.000 0.214 231 G HA3 -0.202 3.758 3.960 0.001 0.000 0.214 231 G C 1.223 176.142 174.900 0.031 0.000 1.254 231 G CA 0.337 45.444 45.100 0.012 0.000 0.817 231 G HN 0.253 nan 8.290 nan 0.000 0.551 232 N N 1.558 120.273 118.700 0.024 0.000 2.132 232 N HA -0.188 4.552 4.740 0.001 0.000 0.191 232 N C 2.444 177.978 175.510 0.041 0.000 1.015 232 N CA 1.410 54.478 53.050 0.029 0.000 0.864 232 N CB -0.429 38.071 38.487 0.022 0.000 1.006 232 N HN 0.332 nan 8.380 nan 0.000 0.430 233 A N 1.285 124.135 122.820 0.049 0.000 1.851 233 A HA -0.138 4.182 4.320 0.001 0.000 0.216 233 A C 2.559 180.188 177.584 0.075 0.000 1.195 233 A CA 2.398 54.474 52.037 0.065 0.000 0.622 233 A CB -1.055 17.998 19.000 0.088 0.000 0.831 233 A HN 0.218 nan 8.150 nan 0.000 0.444 234 V N -0.955 119.016 119.914 0.095 0.000 2.515 234 V HA -0.206 3.915 4.120 0.001 0.000 0.250 234 V C 2.066 178.207 176.094 0.079 0.000 1.058 234 V CA 2.576 64.937 62.300 0.101 0.000 1.064 234 V CB -1.418 30.480 31.823 0.125 0.000 0.675 234 V HN 0.593 nan 8.190 nan 0.000 0.461 235 N N 1.122 119.864 118.700 0.071 0.000 2.120 235 N HA -0.109 4.631 4.740 0.001 0.000 0.188 235 N C 1.665 177.207 175.510 0.054 0.000 1.024 235 N CA 2.094 55.184 53.050 0.067 0.000 0.852 235 N CB -0.531 37.991 38.487 0.058 0.000 1.003 235 N HN 0.574 nan 8.380 nan 0.000 0.424 236 L N -0.273 120.977 121.223 0.044 0.000 2.083 236 L HA -0.059 4.281 4.340 0.001 0.000 0.209 236 L C 2.309 179.196 176.870 0.029 0.000 1.083 236 L CA 1.223 56.084 54.840 0.034 0.000 0.752 236 L CB -0.577 41.500 42.059 0.030 0.000 0.899 236 L HN 0.246 nan 8.230 nan 0.000 0.433 237 A N -0.807 122.032 122.820 0.032 0.000 2.119 237 A HA -0.055 4.266 4.320 0.001 0.000 0.217 237 A C 2.238 179.829 177.584 0.011 0.000 1.153 237 A CA 1.063 53.110 52.037 0.017 0.000 0.692 237 A CB -0.384 18.626 19.000 0.015 0.000 0.799 237 A HN 0.218 nan 8.150 nan 0.000 0.458 238 V N -0.198 119.740 119.914 0.040 0.000 2.331 238 V HA -0.144 3.977 4.120 0.001 0.000 0.242 238 V C 2.460 178.584 176.094 0.051 0.000 1.034 238 V CA 1.597 63.935 62.300 0.062 0.000 1.027 238 V CB -0.664 31.225 31.823 0.111 0.000 0.667 238 V HN 0.565 nan 8.190 nan 0.000 0.457 239 L N -0.171 121.078 121.223 0.044 0.000 2.093 239 L HA -0.157 4.183 4.340 0.001 0.000 0.208 239 L C 2.536 179.415 176.870 0.015 0.000 1.085 239 L CA 1.392 56.252 54.840 0.033 0.000 0.755 239 L CB -0.611 41.466 42.059 0.029 0.000 0.904 239 L HN 0.272 nan 8.230 nan 0.000 0.435 240 K N 1.063 121.466 120.400 0.005 0.000 1.985 240 K HA -0.140 4.181 4.320 0.001 0.000 0.210 240 K C 2.012 178.589 176.600 -0.039 0.000 1.047 240 K CA 1.561 57.840 56.287 -0.013 0.000 0.932 240 K CB -0.482 32.011 32.500 -0.012 0.000 0.716 240 K HN 0.102 nan 8.250 nan 0.000 0.439 241 L N 0.788 121.975 121.223 -0.060 0.000 2.127 241 L HA -0.217 4.123 4.340 0.001 0.000 0.211 241 L C 2.384 179.230 176.870 -0.041 0.000 1.089 241 L CA 1.588 56.370 54.840 -0.097 0.000 0.757 241 L CB -0.512 41.484 42.059 -0.105 0.000 0.899 241 L HN 0.455 nan 8.230 nan 0.000 0.434 242 N N -0.104 118.595 118.700 -0.001 0.000 2.216 242 N HA -0.178 4.563 4.740 0.001 0.000 0.183 242 N C 1.656 177.173 175.510 0.011 0.000 1.017 242 N CA 0.810 53.875 53.050 0.025 0.000 0.861 242 N CB 0.188 38.702 38.487 0.045 0.000 0.986 242 N HN 0.389 nan 8.380 nan 0.000 0.428 243 E N 0.068 120.269 120.200 0.001 0.000 2.285 243 E HA -0.096 4.255 4.350 0.001 0.000 0.194 243 E C 1.443 178.038 176.600 -0.008 0.000 0.997 243 E CA 0.581 56.980 56.400 -0.001 0.000 0.845 243 E CB 0.212 29.911 29.700 -0.001 0.000 0.782 243 E HN 0.453 nan 8.360 nan 0.000 0.491 244 Q N -0.710 119.077 119.800 -0.022 0.000 2.425 244 Q HA 0.078 4.418 4.340 0.001 0.000 0.204 244 Q C 0.870 176.858 176.000 -0.021 0.000 0.933 244 Q CA 0.439 56.225 55.803 -0.028 0.000 0.939 244 Q CB 0.834 29.536 28.738 -0.059 0.000 1.044 244 Q HN 0.340 nan 8.270 nan 0.000 0.513 245 G N 1.181 109.975 108.800 -0.011 0.000 2.160 245 G HA2 -0.281 3.680 3.960 0.001 0.000 0.244 245 G HA3 -0.281 3.680 3.960 0.001 0.000 0.244 245 G C 0.370 175.270 174.900 0.000 0.000 1.022 245 G CA 0.213 45.316 45.100 0.004 0.000 0.741 245 G HN 0.416 nan 8.290 nan 0.000 0.508 246 L N -0.779 120.428 121.223 -0.027 0.000 2.558 246 L HA 0.418 4.758 4.340 0.001 0.000 0.225 246 L C 2.372 179.224 176.870 -0.029 0.000 1.128 246 L CA 0.453 55.264 54.840 -0.049 0.000 0.868 246 L CB 0.010 41.993 42.059 -0.126 0.000 1.006 246 L HN 0.418 nan 8.230 nan 0.000 0.454 247 L N -1.656 119.578 121.223 0.019 0.000 2.408 247 L HA 0.020 4.361 4.340 0.001 0.000 0.215 247 L C 1.767 178.737 176.870 0.168 0.000 1.081 247 L CA 0.142 55.036 54.840 0.089 0.000 0.840 247 L CB -0.191 41.956 42.059 0.146 0.000 1.002 247 L HN 0.183 nan 8.230 nan 0.000 0.468 248 D N 1.395 121.863 120.400 0.113 0.000 2.097 248 D HA -0.157 4.484 4.640 0.001 0.000 0.197 248 D C 1.771 178.152 176.300 0.136 0.000 0.984 248 D CA 1.400 55.469 54.000 0.115 0.000 0.826 248 D CB 0.141 40.983 40.800 0.069 0.000 0.973 248 D HN 0.333 nan 8.370 nan 0.000 0.460 249 K N 0.636 121.099 120.400 0.104 0.000 2.365 249 K HA 0.023 4.344 4.320 0.001 0.000 0.197 249 K C 1.815 178.495 176.600 0.133 0.000 1.042 249 K CA 0.119 56.468 56.287 0.103 0.000 0.987 249 K CB -0.457 32.076 32.500 0.056 0.000 0.779 249 K HN 0.003 nan 8.250 nan 0.000 0.484 250 L N 1.608 122.915 121.223 0.141 0.000 2.201 250 L HA 0.021 4.361 4.340 0.001 0.000 0.212 250 L C 2.094 179.226 176.870 0.437 0.000 1.105 250 L CA 1.722 56.658 54.840 0.160 0.000 0.775 250 L CB -0.322 41.710 42.059 -0.044 0.000 0.913 250 L HN 0.279 nan 8.230 nan 0.000 0.440 251 K N -1.043 119.671 120.400 0.524 0.000 2.076 251 K HA -0.110 4.211 4.320 0.001 0.000 0.204 251 K C 1.876 178.806 176.600 0.551 0.000 1.051 251 K CA 0.933 57.636 56.287 0.694 0.000 0.949 251 K CB -0.080 32.637 32.500 0.362 0.000 0.726 251 K HN 0.340 nan 8.250 nan 0.000 0.443 252 N N 1.628 120.544 118.700 0.361 0.000 2.132 252 N HA -0.229 4.511 4.740 0.001 0.000 0.191 252 N C 1.677 177.327 175.510 0.234 0.000 1.015 252 N CA 1.440 54.675 53.050 0.309 0.000 0.864 252 N CB -0.175 38.427 38.487 0.192 0.000 1.006 252 N HN 0.204 nan 8.380 nan 0.000 0.430 253 K N 0.499 120.981 120.400 0.138 0.000 2.026 253 K HA -0.121 4.199 4.320 0.001 0.000 0.208 253 K C 1.763 178.245 176.600 -0.197 0.000 1.048 253 K CA 1.393 57.613 56.287 -0.111 0.000 0.929 253 K CB -0.525 31.793 32.500 -0.303 0.000 0.713 253 K HN 0.242 nan 8.250 nan 0.000 0.439 254 W N -1.316 120.091 121.300 0.177 0.000 2.576 254 W HA 0.127 4.787 4.660 0.000 0.000 0.275 254 W C 2.044 178.562 176.519 -0.001 0.000 1.241 254 W CA -0.321 57.038 57.345 0.025 0.000 1.328 254 W CB -0.112 29.255 29.460 -0.155 0.000 1.092 254 W HN 0.054 nan 8.180 nan 0.000 0.586 255 W N -1.488 119.927 121.300 0.191 0.000 2.560 255 W HA -0.053 4.608 4.660 0.000 0.000 0.303 255 W C 1.660 178.027 176.519 -0.254 0.000 1.151 255 W CA 1.169 58.484 57.345 -0.050 0.000 1.426 255 W CB -1.032 28.208 29.460 -0.366 0.000 1.135 255 W HN -0.088 nan 8.180 nan 0.000 0.522 256 Y N -0.200 120.325 120.300 0.374 0.000 2.479 256 Y HA 0.035 4.586 4.550 0.000 0.000 0.283 256 Y C 1.355 177.327 175.900 0.119 0.000 1.109 256 Y CA 0.569 58.793 58.100 0.206 0.000 1.239 256 Y CB -0.692 37.868 38.460 0.167 0.000 1.108 256 Y HN -0.243 nan 8.280 nan 0.000 0.548 257 D N 0.836 121.370 120.400 0.223 0.000 2.663 257 D HA 0.046 4.687 4.640 0.001 0.000 0.243 257 D C 0.548 176.877 176.300 0.048 0.000 1.218 257 D CA 0.530 54.595 54.000 0.109 0.000 0.846 257 D CB -0.100 40.737 40.800 0.062 0.000 1.014 257 D HN 0.387 nan 8.370 nan 0.000 0.476 258 K N -0.600 119.838 120.400 0.063 0.000 2.614 258 K HA 0.131 4.451 4.320 0.001 0.000 0.190 258 K C 0.728 177.329 176.600 0.002 0.000 1.255 258 K CA -0.269 56.031 56.287 0.022 0.000 1.099 258 K CB 1.584 34.107 32.500 0.038 0.000 1.023 258 K HN 0.031 nan 8.250 nan 0.000 0.576 259 G N 1.141 109.962 108.800 0.034 0.000 2.484 259 G HA2 -0.033 3.927 3.960 0.001 0.000 0.235 259 G HA3 -0.033 3.927 3.960 0.001 0.000 0.235 259 G C 0.048 174.948 174.900 0.001 0.000 1.282 259 G CA 0.240 45.352 45.100 0.020 0.000 0.857 259 G HN 0.299 nan 8.290 nan 0.000 0.571 260 E N 0.225 120.415 120.200 -0.017 0.000 2.945 260 E HA 0.126 4.476 4.350 0.001 0.000 0.196 260 E C -0.049 176.547 176.600 -0.008 0.000 0.965 260 E CA -0.461 55.931 56.400 -0.013 0.000 1.270 260 E CB 0.434 30.118 29.700 -0.027 0.000 1.045 260 E HN 0.414 nan 8.360 nan 0.000 0.474 261 c N 0.000 118.600 118.600 0.000 0.000 2.653 261 c HA 0.000 4.570 4.570 0.001 0.000 0.325 261 c CA 0.000 56.332 56.329 0.005 0.000 1.963 261 c CB 0.000 42.516 42.510 0.009 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568