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 3bk9_1_A DATA FIRST_RESID 7 DATA SEQUENCE LRDLEPGIHT DLEGRLTYGG YLRLDQLLSA QQPLSEPAHH DEMLFIIQAQ DATA SEQUENCE TSELWLKLLA HELRAAIVHL QRDEVWQCRK VLARSKQVLR QLTEQWSVLE DATA SEQUENCE TLTPSEYMGF RDVLGPSSGF QSLQYRYIEF LLGNKNPQML QVFAYDPAGQ DATA SEQUENCE ARLREVLEAP SLYEEFLRYL ARFGHAIPQQ YQARDWTAAH VADDTLRPVF DATA SEQUENCE ERIYENTDRY WREYSLCEDL VDVETQFQLW RFRHMRTVMR VIGFKRGTGG DATA SEQUENCE SSGVGFLQQA LALTFFPELF DVRTSVG 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.865 176.870 -0.009 0.000 1.165 7 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 7 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 8 R N 1.264 121.758 120.500 -0.010 0.000 2.229 8 R HA 0.372 7.649 4.340 4.894 0.000 0.328 8 R C -0.732 175.559 176.300 -0.015 0.000 1.009 8 R CA -0.454 55.638 56.100 -0.013 0.000 0.864 8 R CB 1.121 31.412 30.300 -0.015 0.000 1.085 8 R HN 0.492 nan 8.270 nan 0.000 0.453 9 D N 3.705 124.096 120.400 -0.015 0.000 2.350 9 D HA 0.066 7.642 4.640 4.894 0.000 0.249 9 D C 0.023 176.311 176.300 -0.020 0.000 1.119 9 D CA -0.167 53.824 54.000 -0.015 0.000 0.886 9 D CB 0.944 41.736 40.800 -0.014 0.000 1.195 9 D HN 0.458 nan 8.370 nan 0.000 0.437 10 L N 3.159 124.370 121.223 -0.021 0.000 2.534 10 L HA -0.001 7.275 4.340 4.894 0.000 0.271 10 L C 0.869 177.722 176.870 -0.029 0.000 1.178 10 L CA 0.360 55.184 54.840 -0.026 0.000 0.907 10 L CB 0.254 42.299 42.059 -0.023 0.000 1.164 10 L HN 0.357 nan 8.230 nan 0.000 0.482 11 E N 5.610 125.789 120.200 -0.036 0.000 2.383 11 E HA 0.161 7.447 4.350 4.894 0.000 0.264 11 E C -2.091 174.484 176.600 -0.041 0.000 1.050 11 E CA -1.601 54.777 56.400 -0.037 0.000 0.896 11 E CB 0.653 30.326 29.700 -0.045 0.000 0.982 11 E HN 0.443 nan 8.360 nan 0.000 0.424 12 P HA 0.039 nan 4.420 nan 0.000 0.268 12 P C 0.319 177.589 177.300 -0.050 0.000 1.205 12 P CA 0.597 63.677 63.100 -0.033 0.000 0.771 12 P CB 0.595 32.282 31.700 -0.022 0.000 0.858 13 G N 1.887 110.655 108.800 -0.053 0.000 2.194 13 G HA2 -0.224 6.672 3.960 4.894 0.000 0.236 13 G HA3 -0.224 6.672 3.960 4.894 0.000 0.236 13 G C 0.201 174.982 174.900 -0.200 0.000 0.987 13 G CA -0.469 44.584 45.100 -0.079 0.000 0.635 13 G HN 0.495 nan 8.290 nan 0.000 0.520 14 I N 3.405 123.869 120.570 -0.177 0.000 2.587 14 I HA 0.136 7.242 4.170 4.894 0.000 0.284 14 I C 0.691 176.712 176.117 -0.160 0.000 1.134 14 I CA -0.633 60.526 61.300 -0.236 0.000 1.410 14 I CB 0.291 38.213 38.000 -0.130 0.000 1.392 14 I HN 0.100 nan 8.210 nan 0.000 0.545 15 H N 5.707 124.771 119.070 -0.010 0.000 2.975 15 H HA 0.067 7.559 4.556 4.893 0.000 0.303 15 H C 1.036 176.360 175.328 -0.006 0.000 1.023 15 H CA 0.078 56.122 56.048 -0.007 0.000 1.473 15 H CB 0.583 30.341 29.762 -0.006 0.000 1.498 15 H HN 0.689 nan 8.280 nan 0.000 0.549 16 T N -1.385 113.234 114.554 0.109 0.000 3.075 16 T HA 0.007 7.293 4.350 4.894 0.000 0.251 16 T C 0.609 175.338 174.700 0.048 0.000 0.979 16 T CA -0.259 61.876 62.100 0.058 0.000 1.033 16 T CB 0.368 69.255 68.868 0.032 0.000 1.104 16 T HN 0.325 nan 8.240 nan 0.000 0.473 17 D N 1.714 122.140 120.400 0.044 0.000 2.359 17 D HA 0.278 7.854 4.640 4.894 0.000 0.250 17 D C 0.159 176.472 176.300 0.023 0.000 1.264 17 D CA 0.156 54.173 54.000 0.028 0.000 0.911 17 D CB 0.959 41.770 40.800 0.018 0.000 1.056 17 D HN 0.375 nan 8.370 nan 0.000 0.499 18 L N 2.158 123.396 121.223 0.025 0.000 2.959 18 L HA 0.117 7.393 4.340 4.894 0.000 0.259 18 L C 1.716 178.597 176.870 0.018 0.000 1.185 18 L CA -0.055 54.800 54.840 0.024 0.000 0.998 18 L CB 0.487 42.570 42.059 0.040 0.000 1.337 18 L HN 0.159 nan 8.230 nan 0.000 0.555 19 E N 0.883 121.091 120.200 0.013 0.000 2.150 19 E HA -0.097 7.190 4.350 4.894 0.000 0.193 19 E C 1.690 178.294 176.600 0.007 0.000 0.985 19 E CA 1.159 57.566 56.400 0.011 0.000 0.814 19 E CB 0.065 29.771 29.700 0.009 0.000 0.752 19 E HN 0.430 nan 8.360 nan 0.000 0.466 20 G N 0.329 109.131 108.800 0.002 0.000 3.936 20 G HA2 0.202 7.098 3.960 4.894 0.000 0.296 20 G HA3 0.202 7.098 3.960 4.894 0.000 0.296 20 G C -0.094 174.803 174.900 -0.004 0.000 1.121 20 G CA -0.383 44.716 45.100 -0.001 0.000 0.899 20 G HN -0.086 nan 8.290 nan 0.000 0.542 21 R N -0.912 119.587 120.500 -0.001 0.000 2.855 21 R HA 0.468 7.744 4.340 4.894 0.000 0.266 21 R C -1.497 174.809 176.300 0.010 0.000 1.034 21 R CA -1.083 55.013 56.100 -0.006 0.000 0.944 21 R CB 1.720 32.008 30.300 -0.021 0.000 1.219 21 R HN 0.106 nan 8.270 nan 0.000 0.474 22 L N 1.710 122.940 121.223 0.011 0.000 2.410 22 L HA 0.217 7.493 4.340 4.894 0.000 0.273 22 L C -0.186 176.710 176.870 0.044 0.000 1.144 22 L CA 0.808 55.666 54.840 0.031 0.000 0.863 22 L CB 0.805 42.879 42.059 0.024 0.000 1.140 22 L HN 0.796 nan 8.230 nan 0.000 0.463 23 T N 1.015 115.613 114.554 0.074 0.000 2.927 23 T HA 0.226 7.512 4.350 4.894 0.000 0.286 23 T C 0.844 175.648 174.700 0.174 0.000 1.040 23 T CA -0.185 61.982 62.100 0.112 0.000 1.010 23 T CB 0.443 69.378 68.868 0.111 0.000 1.177 23 T HN 0.550 nan 8.240 nan 0.000 0.546 24 Y N 1.285 121.620 120.300 0.059 0.000 2.114 24 Y HA -0.037 7.448 4.550 4.892 0.000 0.282 24 Y C 2.450 178.403 175.900 0.088 0.000 1.165 24 Y CA 2.351 60.503 58.100 0.085 0.000 1.148 24 Y CB -0.844 37.647 38.460 0.053 0.000 0.972 24 Y HN 0.812 nan 8.280 nan 0.000 0.504 25 G N -0.950 107.936 108.800 0.143 0.000 2.421 25 G HA2 -0.140 6.756 3.960 4.894 0.000 0.217 25 G HA3 -0.140 6.756 3.960 4.894 0.000 0.217 25 G C 1.797 176.686 174.900 -0.018 0.000 1.143 25 G CA 0.594 45.702 45.100 0.013 0.000 0.784 25 G HN 0.614 nan 8.290 nan 0.000 0.541 26 G N 0.092 108.911 108.800 0.032 0.000 2.433 26 G HA2 -0.268 6.628 3.960 4.894 0.000 0.216 26 G HA3 -0.268 6.628 3.960 4.894 0.000 0.216 26 G C 1.613 176.531 174.900 0.030 0.000 1.186 26 G CA 1.069 46.185 45.100 0.027 0.000 0.779 26 G HN 0.349 nan 8.290 nan 0.000 0.543 27 Y N 1.267 121.527 120.300 -0.067 0.000 2.114 27 Y HA -0.066 7.420 4.550 4.894 0.000 0.282 27 Y C 2.360 178.177 175.900 -0.137 0.000 1.165 27 Y CA 1.420 59.468 58.100 -0.088 0.000 1.148 27 Y CB -0.237 38.180 38.460 -0.073 0.000 0.972 27 Y HN 0.099 nan 8.280 nan 0.000 0.504 28 L N 0.246 121.314 121.223 -0.258 0.000 2.591 28 L HA 0.028 7.305 4.340 4.894 0.000 0.228 28 L C 0.337 177.044 176.870 -0.273 0.000 1.133 28 L CA 0.202 54.819 54.840 -0.371 0.000 0.880 28 L CB -0.231 41.560 42.059 -0.447 0.000 1.033 28 L HN 0.054 nan 8.230 nan 0.000 0.450 29 R N 0.470 120.852 120.500 -0.195 0.000 3.251 29 R HA -0.183 7.093 4.340 4.894 0.000 0.249 29 R C 0.748 176.975 176.300 -0.122 0.000 0.949 29 R CA 0.407 56.423 56.100 -0.140 0.000 0.645 29 R CB -2.376 27.831 30.300 -0.155 0.000 1.065 29 R HN 0.414 nan 8.270 nan 0.000 0.452 30 L N -0.903 120.256 121.223 -0.107 0.000 2.341 30 L HA -0.068 7.208 4.340 4.894 0.000 0.214 30 L C 1.660 178.500 176.870 -0.051 0.000 1.115 30 L CA 0.635 55.424 54.840 -0.085 0.000 0.820 30 L CB -0.134 41.882 42.059 -0.073 0.000 0.944 30 L HN 0.062 nan 8.230 nan 0.000 0.452 31 D N 0.280 120.656 120.400 -0.039 0.000 2.104 31 D HA -0.260 7.316 4.640 4.894 0.000 0.194 31 D C 2.087 178.366 176.300 -0.036 0.000 0.994 31 D CA 1.335 55.318 54.000 -0.029 0.000 0.830 31 D CB -0.006 40.782 40.800 -0.021 0.000 0.959 31 D HN 0.366 nan 8.370 nan 0.000 0.452 32 Q N -0.255 119.516 119.800 -0.048 0.000 2.020 32 Q HA -0.097 7.179 4.340 4.894 0.000 0.198 32 Q C 2.281 178.247 176.000 -0.057 0.000 0.974 32 Q CA 0.588 56.361 55.803 -0.050 0.000 0.829 32 Q CB -0.185 28.517 28.738 -0.060 0.000 0.894 32 Q HN 0.139 nan 8.270 nan 0.000 0.433 33 L N 0.519 121.697 121.223 -0.075 0.000 2.012 33 L HA -0.169 7.107 4.340 4.894 0.000 0.210 33 L C 1.842 178.673 176.870 -0.065 0.000 1.073 33 L CA 1.640 56.430 54.840 -0.084 0.000 0.748 33 L CB -0.171 41.821 42.059 -0.112 0.000 0.891 33 L HN 0.302 nan 8.230 nan 0.000 0.431 34 L N -1.135 120.057 121.223 -0.053 0.000 2.612 34 L HA 0.084 7.360 4.340 4.894 0.000 0.230 34 L C 1.596 178.450 176.870 -0.028 0.000 1.140 34 L CA 0.560 55.377 54.840 -0.037 0.000 0.896 34 L CB -0.444 41.598 42.059 -0.028 0.000 1.065 34 L HN 0.345 nan 8.230 nan 0.000 0.447 35 S N -1.358 114.325 115.700 -0.029 0.000 2.557 35 S HA 0.228 7.635 4.470 4.894 0.000 0.223 35 S C 1.433 176.020 174.600 -0.021 0.000 0.969 35 S CA 0.179 58.366 58.200 -0.021 0.000 0.927 35 S CB 0.492 63.681 63.200 -0.018 0.000 0.806 35 S HN 0.228 nan 8.310 nan 0.000 0.489 36 A N 0.449 123.253 122.820 -0.027 0.000 2.337 36 A HA 0.399 7.655 4.320 4.894 0.000 0.227 36 A C 0.319 177.892 177.584 -0.018 0.000 1.259 36 A CA -0.176 51.846 52.037 -0.024 0.000 0.870 36 A CB -0.081 18.898 19.000 -0.035 0.000 0.927 36 A HN 0.446 nan 8.150 nan 0.000 0.497 37 Q N 1.064 120.854 119.800 -0.017 0.000 2.394 37 Q HA 0.427 7.703 4.340 4.894 0.000 0.259 37 Q C -0.955 175.040 176.000 -0.008 0.000 1.021 37 Q CA 0.188 55.983 55.803 -0.013 0.000 0.805 37 Q CB 1.344 30.070 28.738 -0.021 0.000 1.226 37 Q HN 0.381 nan 8.270 nan 0.000 0.476 38 Q N 3.094 122.894 119.800 0.001 0.000 2.616 38 Q HA 0.363 7.639 4.340 4.894 0.000 0.250 38 Q C -2.413 173.591 176.000 0.007 0.000 0.991 38 Q CA -1.829 53.975 55.803 0.002 0.000 0.707 38 Q CB 1.665 30.407 28.738 0.006 0.000 1.247 38 Q HN 0.395 nan 8.270 nan 0.000 0.491 39 P HA 0.146 nan 4.420 nan 0.000 0.271 39 P C 0.294 177.593 177.300 -0.002 0.000 1.216 39 P CA -0.151 62.940 63.100 -0.016 0.000 0.776 39 P CB 0.981 32.655 31.700 -0.043 0.000 0.881 40 L N -0.108 121.120 121.223 0.007 0.000 2.731 40 L HA 0.121 7.397 4.340 4.894 0.000 0.240 40 L C 0.612 177.497 176.870 0.024 0.000 1.120 40 L CA 0.130 54.981 54.840 0.019 0.000 0.913 40 L CB 0.036 42.114 42.059 0.031 0.000 1.213 40 L HN 0.288 nan 8.230 nan 0.000 0.515 41 S N 1.200 116.916 115.700 0.026 0.000 2.558 41 S HA 0.052 7.458 4.470 4.894 0.000 0.293 41 S C 0.195 174.818 174.600 0.038 0.000 1.292 41 S CA 0.402 58.632 58.200 0.049 0.000 1.063 41 S CB 0.608 63.858 63.200 0.082 0.000 0.831 41 S HN 0.143 nan 8.310 nan 0.000 0.499 42 E N 3.475 123.700 120.200 0.041 0.000 2.316 42 E HA 0.388 7.674 4.350 4.894 0.000 0.254 42 E C -2.147 174.473 176.600 0.033 0.000 0.902 42 E CA -1.934 54.484 56.400 0.029 0.000 0.801 42 E CB 0.512 30.223 29.700 0.020 0.000 1.270 42 E HN 0.401 nan 8.360 nan 0.000 0.414 43 P HA 0.269 nan 4.420 nan 0.000 0.271 43 P C -0.574 176.748 177.300 0.037 0.000 1.238 43 P CA -0.588 62.527 63.100 0.025 0.000 0.794 43 P CB 0.456 32.165 31.700 0.016 0.000 0.959 44 A N 0.808 123.643 122.820 0.025 0.000 2.520 44 A HA 0.023 7.279 4.320 4.894 0.000 0.245 44 A C 0.201 177.808 177.584 0.038 0.000 1.072 44 A CA 0.139 52.193 52.037 0.028 0.000 0.761 44 A CB -0.792 18.215 19.000 0.012 0.000 1.004 44 A HN 0.740 nan 8.150 nan 0.000 0.499 45 H N 0.511 119.567 119.070 -0.022 0.000 2.517 45 H HA 0.330 7.838 4.556 4.920 0.000 0.317 45 H C 1.028 176.335 175.328 -0.035 0.000 1.080 45 H CA 0.099 56.145 56.048 -0.002 0.000 1.301 45 H CB 0.714 30.473 29.762 -0.007 0.000 1.425 45 H HN 0.903 nan 8.280 nan 0.000 0.471 46 H N 2.832 121.823 119.070 -0.130 0.000 2.456 46 H HA -0.117 4.423 4.556 -0.027 0.000 0.296 46 H C 0.791 176.159 175.328 0.067 0.000 1.079 46 H CA 2.191 58.224 56.048 -0.025 0.000 1.322 46 H CB 0.409 30.142 29.762 -0.048 0.000 1.388 46 H HN 0.715 nan 8.280 nan 0.000 0.538 47 D N -0.105 120.413 120.400 0.197 0.000 2.333 47 D HA -0.088 7.488 4.640 4.894 0.000 0.208 47 D C 1.756 177.869 176.300 -0.311 0.000 0.984 47 D CA 0.364 54.404 54.000 0.068 0.000 0.873 47 D CB -0.026 41.030 40.800 0.427 0.000 0.935 47 D HN 0.605 nan 8.370 nan 0.000 0.521 48 E N 0.391 120.198 120.200 -0.654 0.000 2.097 48 E HA -0.230 7.056 4.350 4.894 0.000 0.196 48 E C 1.920 178.351 176.600 -0.282 0.000 1.000 48 E CA 0.959 56.858 56.400 -0.836 0.000 0.804 48 E CB 0.050 29.356 29.700 -0.657 0.000 0.740 48 E HN 0.032 nan 8.360 nan 0.000 0.454 49 M N 0.568 120.047 119.600 -0.202 0.000 2.117 49 M HA -0.135 7.281 4.480 4.894 0.000 0.262 49 M C 2.048 178.309 176.300 -0.065 0.000 1.065 49 M CA 1.152 56.383 55.300 -0.116 0.000 1.114 49 M CB -0.408 32.113 32.600 -0.132 0.000 1.361 49 M HN 0.263 nan 8.290 nan 0.000 0.408 50 L N -0.274 120.907 121.223 -0.070 0.000 2.012 50 L HA -0.162 7.114 4.340 4.894 0.000 0.210 50 L C 2.093 179.014 176.870 0.086 0.000 1.073 50 L CA 2.011 56.855 54.840 0.008 0.000 0.748 50 L CB -1.382 40.693 42.059 0.027 0.000 0.891 50 L HN 0.375 nan 8.230 nan 0.000 0.431 51 F N 0.202 120.136 119.950 -0.026 0.000 2.065 51 F HA -0.273 7.187 4.527 4.888 0.000 0.298 51 F C 2.265 178.080 175.800 0.025 0.000 1.112 51 F CA 2.260 60.293 58.000 0.055 0.000 1.212 51 F CB -0.379 38.717 39.000 0.161 0.000 0.975 51 F HN 0.113 nan 8.300 nan 0.000 0.476 52 I N -0.250 120.396 120.570 0.127 0.000 2.142 52 I HA -0.349 6.757 4.170 4.894 0.000 0.240 52 I C 2.329 178.418 176.117 -0.047 0.000 1.078 52 I CA 0.958 62.273 61.300 0.025 0.000 1.343 52 I CB -0.508 37.516 38.000 0.041 0.000 1.046 52 I HN 0.105 nan 8.210 nan 0.000 0.405 53 I N 0.475 121.020 120.570 -0.043 0.000 2.264 53 I HA -0.306 6.800 4.170 4.894 0.000 0.248 53 I C 2.594 178.663 176.117 -0.080 0.000 1.111 53 I CA 1.652 62.917 61.300 -0.057 0.000 1.382 53 I CB -1.183 36.790 38.000 -0.044 0.000 1.060 53 I HN 0.379 nan 8.210 nan 0.000 0.418 54 Q N 1.440 121.180 119.800 -0.100 0.000 2.050 54 Q HA -0.119 7.158 4.340 4.894 0.000 0.202 54 Q C 2.290 178.191 176.000 -0.164 0.000 0.980 54 Q CA 2.414 58.133 55.803 -0.141 0.000 0.840 54 Q CB -0.263 28.374 28.738 -0.168 0.000 0.898 54 Q HN 0.436 nan 8.270 nan 0.000 0.424 55 A N 0.080 122.788 122.820 -0.187 0.000 1.933 55 A HA -0.223 7.033 4.320 4.894 0.000 0.218 55 A C 2.042 179.574 177.584 -0.087 0.000 1.175 55 A CA 1.628 53.578 52.037 -0.146 0.000 0.628 55 A CB -0.570 18.319 19.000 -0.184 0.000 0.814 55 A HN 0.571 nan 8.150 nan 0.000 0.444 56 Q N -0.625 119.123 119.800 -0.086 0.000 2.079 56 Q HA -0.136 7.140 4.340 4.894 0.000 0.200 56 Q C 2.388 178.322 176.000 -0.110 0.000 0.974 56 Q CA 2.052 57.806 55.803 -0.082 0.000 0.840 56 Q CB -0.435 28.256 28.738 -0.078 0.000 0.898 56 Q HN 0.900 nan 8.270 nan 0.000 0.430 57 T N -1.312 113.175 114.554 -0.113 0.000 2.720 57 T HA -0.134 7.152 4.350 4.894 0.000 0.268 57 T C 2.120 176.776 174.700 -0.073 0.000 1.037 57 T CA 1.548 63.558 62.100 -0.149 0.000 1.144 57 T CB -0.411 68.415 68.868 -0.071 0.000 0.864 57 T HN 0.043 nan 8.240 nan 0.000 0.444 58 S N 1.432 117.141 115.700 0.015 0.000 2.359 58 S HA -0.135 7.271 4.470 4.894 0.000 0.224 58 S C 2.151 176.784 174.600 0.054 0.000 1.035 58 S CA 1.213 59.469 58.200 0.093 0.000 1.018 58 S CB -0.442 62.779 63.200 0.036 0.000 0.876 58 S HN 0.498 nan 8.310 nan 0.000 0.448 59 E N 1.253 121.446 120.200 -0.011 0.000 2.097 59 E HA -0.127 7.159 4.350 4.894 0.000 0.196 59 E C 2.130 178.692 176.600 -0.064 0.000 1.000 59 E CA 0.847 57.231 56.400 -0.026 0.000 0.804 59 E CB -0.520 29.157 29.700 -0.037 0.000 0.740 59 E HN 0.479 nan 8.360 nan 0.000 0.454 60 L N -1.052 120.084 121.223 -0.146 0.000 2.012 60 L HA -0.180 7.096 4.340 4.894 0.000 0.210 60 L C 2.518 179.262 176.870 -0.210 0.000 1.073 60 L CA 1.423 56.114 54.840 -0.249 0.000 0.748 60 L CB -0.590 41.224 42.059 -0.408 0.000 0.891 60 L HN 0.240 nan 8.230 nan 0.000 0.431 61 W N 0.009 121.268 121.300 -0.068 0.000 2.358 61 W HA -0.167 7.428 4.660 4.891 0.000 0.303 61 W C 2.428 178.907 176.519 -0.066 0.000 1.208 61 W CA 0.184 57.492 57.345 -0.062 0.000 1.274 61 W CB -0.233 29.190 29.460 -0.062 0.000 1.138 61 W HN 0.045 nan 8.180 nan 0.000 0.515 62 L N 0.620 121.938 121.223 0.157 0.000 2.201 62 L HA -0.203 7.073 4.340 4.894 0.000 0.212 62 L C 2.481 179.366 176.870 0.025 0.000 1.105 62 L CA 1.322 56.199 54.840 0.061 0.000 0.775 62 L CB -0.697 41.375 42.059 0.022 0.000 0.913 62 L HN 0.016 nan 8.230 nan 0.000 0.440 63 K N 0.585 120.981 120.400 -0.007 0.000 2.057 63 K HA -0.218 7.038 4.320 4.894 0.000 0.206 63 K C 2.161 178.753 176.600 -0.013 0.000 1.050 63 K CA 1.231 57.485 56.287 -0.055 0.000 0.935 63 K CB -0.090 32.350 32.500 -0.100 0.000 0.715 63 K HN 0.105 nan 8.250 nan 0.000 0.439 64 L N 1.287 122.529 121.223 0.031 0.000 2.056 64 L HA -0.089 7.187 4.340 4.894 0.000 0.207 64 L C 2.118 179.074 176.870 0.145 0.000 1.078 64 L CA 1.286 56.182 54.840 0.095 0.000 0.749 64 L CB -0.657 41.502 42.059 0.167 0.000 0.901 64 L HN 0.308 nan 8.230 nan 0.000 0.433 65 L N 0.153 121.453 121.223 0.128 0.000 2.012 65 L HA -0.128 7.148 4.340 4.894 0.000 0.210 65 L C 2.568 179.478 176.870 0.068 0.000 1.073 65 L CA 2.143 57.037 54.840 0.090 0.000 0.748 65 L CB -1.279 40.818 42.059 0.065 0.000 0.891 65 L HN 0.319 nan 8.230 nan 0.000 0.431 66 A N -1.126 121.725 122.820 0.051 0.000 1.873 66 A HA -0.378 6.878 4.320 4.894 0.000 0.218 66 A C 2.321 179.930 177.584 0.040 0.000 1.193 66 A CA 2.180 54.240 52.037 0.039 0.000 0.629 66 A CB -1.276 17.653 19.000 -0.118 0.000 0.826 66 A HN 0.760 nan 8.150 nan 0.000 0.447 67 H N -0.367 118.676 119.070 -0.046 0.000 2.352 67 H HA -0.121 7.371 4.556 4.894 0.000 0.299 67 H C 1.975 177.290 175.328 -0.021 0.000 1.097 67 H CA 2.076 58.099 56.048 -0.042 0.000 1.311 67 H CB 0.107 29.844 29.762 -0.043 0.000 1.377 67 H HN 0.472 nan 8.280 nan 0.000 0.504 68 E N 0.312 120.527 120.200 0.026 0.000 2.076 68 E HA -0.081 7.205 4.350 4.894 0.000 0.190 68 E C 2.648 179.216 176.600 -0.053 0.000 0.979 68 E CA 0.677 57.063 56.400 -0.023 0.000 0.807 68 E CB -0.243 29.485 29.700 0.047 0.000 0.761 68 E HN 0.511 nan 8.360 nan 0.000 0.454 69 L N 0.702 121.910 121.223 -0.025 0.000 1.990 69 L HA -0.215 7.061 4.340 4.894 0.000 0.213 69 L C 2.755 179.589 176.870 -0.059 0.000 1.072 69 L CA 1.461 56.279 54.840 -0.036 0.000 0.755 69 L CB -0.507 41.548 42.059 -0.008 0.000 0.889 69 L HN 0.056 nan 8.230 nan 0.000 0.432 70 R N -0.217 120.251 120.500 -0.053 0.000 2.103 70 R HA -0.203 7.073 4.340 4.894 0.000 0.242 70 R C 2.387 178.594 176.300 -0.156 0.000 1.142 70 R CA 1.570 57.620 56.100 -0.083 0.000 0.960 70 R CB -0.521 29.731 30.300 -0.080 0.000 0.858 70 R HN 0.424 nan 8.270 nan 0.000 0.439 71 A N 0.826 123.522 122.820 -0.207 0.000 1.930 71 A HA -0.043 7.213 4.320 4.894 0.000 0.217 71 A C 2.325 179.775 177.584 -0.223 0.000 1.175 71 A CA 1.444 53.316 52.037 -0.275 0.000 0.627 71 A CB -0.486 18.351 19.000 -0.271 0.000 0.815 71 A HN 0.406 nan 8.150 nan 0.000 0.443 72 A N 0.121 122.880 122.820 -0.102 0.000 1.933 72 A HA -0.098 7.159 4.320 4.894 0.000 0.218 72 A C 2.083 179.620 177.584 -0.078 0.000 1.175 72 A CA 1.522 53.533 52.037 -0.044 0.000 0.628 72 A CB -0.606 18.356 19.000 -0.063 0.000 0.814 72 A HN 0.504 nan 8.150 nan 0.000 0.444 73 I N -0.540 119.966 120.570 -0.107 0.000 2.226 73 I HA -0.221 6.885 4.170 4.894 0.000 0.245 73 I C 2.349 178.398 176.117 -0.113 0.000 1.100 73 I CA 1.119 62.357 61.300 -0.104 0.000 1.374 73 I CB -0.364 37.575 38.000 -0.102 0.000 1.057 73 I HN 0.158 nan 8.210 nan 0.000 0.413 74 V N 0.469 120.283 119.914 -0.167 0.000 2.255 74 V HA -0.319 6.737 4.120 4.894 0.000 0.247 74 V C 2.534 178.520 176.094 -0.181 0.000 1.051 74 V CA 1.937 64.118 62.300 -0.198 0.000 1.018 74 V CB -0.971 30.685 31.823 -0.279 0.000 0.641 74 V HN 0.413 nan 8.190 nan 0.000 0.445 75 H N -0.327 118.661 119.070 -0.136 0.000 2.289 75 H HA -0.141 7.351 4.556 4.893 0.000 0.296 75 H C 2.375 177.613 175.328 -0.149 0.000 1.091 75 H CA 1.910 57.859 56.048 -0.165 0.000 1.274 75 H CB -0.568 29.059 29.762 -0.224 0.000 1.364 75 H HN 0.301 nan 8.280 nan 0.000 0.490 76 L N 0.698 121.909 121.223 -0.021 0.000 2.013 76 L HA -0.268 7.008 4.340 4.894 0.000 0.212 76 L C 2.704 179.593 176.870 0.032 0.000 1.073 76 L CA 1.396 56.190 54.840 -0.076 0.000 0.753 76 L CB -0.434 41.577 42.059 -0.080 0.000 0.890 76 L HN 0.311 nan 8.230 nan 0.000 0.432 77 Q N -0.466 119.345 119.800 0.018 0.000 2.248 77 Q HA -0.222 7.054 4.340 4.894 0.000 0.208 77 Q C 1.731 177.769 176.000 0.063 0.000 0.984 77 Q CA 1.370 57.193 55.803 0.034 0.000 0.875 77 Q CB -0.081 28.645 28.738 -0.020 0.000 0.910 77 Q HN 0.469 nan 8.270 nan 0.000 0.433 78 R N 0.260 120.794 120.500 0.057 0.000 2.427 78 R HA 0.025 7.302 4.340 4.894 0.000 0.262 78 R C -0.567 175.804 176.300 0.118 0.000 0.943 78 R CA 0.066 56.210 56.100 0.072 0.000 1.081 78 R CB 0.576 30.902 30.300 0.043 0.000 1.166 78 R HN 0.137 nan 8.270 nan 0.000 0.534 79 D N 0.804 121.308 120.400 0.174 0.000 2.945 79 D HA -0.170 7.406 4.640 4.894 0.000 0.225 79 D C -0.847 175.492 176.300 0.065 0.000 1.158 79 D CA 1.107 55.261 54.000 0.257 0.000 0.805 79 D CB -1.055 40.007 40.800 0.436 0.000 1.098 79 D HN 0.459 nan 8.370 nan 0.000 0.426 80 E N 0.344 120.520 120.200 -0.040 0.000 2.026 80 E HA 0.259 7.545 4.350 4.894 0.000 0.253 80 E C 1.458 177.862 176.600 -0.326 0.000 1.056 80 E CA -0.394 55.898 56.400 -0.180 0.000 0.927 80 E CB 0.982 30.562 29.700 -0.199 0.000 1.172 80 E HN -0.019 nan 8.360 nan 0.000 0.445 81 V N 3.082 122.841 119.914 -0.257 0.000 2.283 81 V HA -0.212 6.844 4.120 4.894 0.000 0.243 81 V C 2.106 178.083 176.094 -0.194 0.000 1.039 81 V CA 1.592 63.727 62.300 -0.275 0.000 1.016 81 V CB -0.659 31.002 31.823 -0.270 0.000 0.650 81 V HN 0.835 nan 8.190 nan 0.000 0.449 82 W N 1.155 122.384 121.300 -0.119 0.000 2.342 82 W HA -0.257 7.339 4.660 4.893 0.000 0.297 82 W C 1.835 178.259 176.519 -0.159 0.000 1.213 82 W CA 1.473 58.769 57.345 -0.081 0.000 1.251 82 W CB -0.880 28.575 29.460 -0.009 0.000 1.136 82 W HN 0.270 nan 8.180 nan 0.000 0.526 83 Q N 0.690 119.806 119.800 -1.139 0.000 2.123 83 Q HA -0.113 7.163 4.340 4.894 0.000 0.199 83 Q C 2.622 178.130 176.000 -0.819 0.000 0.966 83 Q CA 2.362 57.365 55.803 -1.333 0.000 0.845 83 Q CB -1.015 26.574 28.738 -1.914 0.000 0.907 83 Q HN 0.356 nan 8.270 nan 0.000 0.439 84 C N 0.805 119.744 119.300 -0.601 0.000 2.413 84 C HA -0.151 7.245 4.460 4.894 0.000 0.277 84 C C 2.464 177.337 174.990 -0.195 0.000 1.228 84 C CA 0.998 59.856 59.018 -0.268 0.000 1.731 84 C CB -0.578 27.022 27.740 -0.233 0.000 2.042 84 C HN 0.461 nan 8.230 nan 0.000 0.468 85 R N 0.337 120.733 120.500 -0.174 0.000 2.115 85 R HA -0.119 7.157 4.340 4.894 0.000 0.230 85 R C 2.390 178.659 176.300 -0.051 0.000 1.111 85 R CA 1.513 57.554 56.100 -0.098 0.000 0.976 85 R CB -0.415 29.860 30.300 -0.041 0.000 0.870 85 R HN 0.625 nan 8.270 nan 0.000 0.445 86 K N 0.943 121.322 120.400 -0.035 0.000 2.002 86 K HA -0.128 7.128 4.320 4.894 0.000 0.209 86 K C 1.957 178.548 176.600 -0.014 0.000 1.048 86 K CA 1.439 57.733 56.287 0.011 0.000 0.930 86 K CB -0.032 32.509 32.500 0.067 0.000 0.714 86 K HN -0.052 nan 8.250 nan 0.000 0.438 87 V N 1.967 121.853 119.914 -0.047 0.000 2.282 87 V HA -0.284 6.772 4.120 4.894 0.000 0.249 87 V C 2.355 178.437 176.094 -0.020 0.000 1.057 87 V CA 1.830 64.122 62.300 -0.013 0.000 1.032 87 V CB -0.453 31.379 31.823 0.015 0.000 0.645 87 V HN 0.353 nan 8.190 nan 0.000 0.447 88 L N -0.031 121.163 121.223 -0.048 0.000 2.127 88 L HA -0.182 7.094 4.340 4.894 0.000 0.211 88 L C 2.662 179.511 176.870 -0.035 0.000 1.089 88 L CA 1.437 56.243 54.840 -0.055 0.000 0.757 88 L CB -0.744 41.258 42.059 -0.096 0.000 0.899 88 L HN 0.388 nan 8.230 nan 0.000 0.434 89 A N -0.093 122.714 122.820 -0.023 0.000 1.930 89 A HA -0.209 7.048 4.320 4.894 0.000 0.217 89 A C 2.458 180.039 177.584 -0.005 0.000 1.175 89 A CA 1.400 53.430 52.037 -0.011 0.000 0.627 89 A CB -0.481 18.520 19.000 0.002 0.000 0.815 89 A HN 0.330 nan 8.150 nan 0.000 0.443 90 R N -0.110 120.393 120.500 0.005 0.000 2.075 90 R HA -0.094 7.182 4.340 4.894 0.000 0.232 90 R C 2.241 178.542 176.300 0.002 0.000 1.126 90 R CA 1.711 57.819 56.100 0.013 0.000 0.963 90 R CB -0.287 30.037 30.300 0.041 0.000 0.858 90 R HN 0.479 nan 8.270 nan 0.000 0.435 91 S N 0.901 116.603 115.700 0.002 0.000 2.370 91 S HA -0.140 7.266 4.470 4.894 0.000 0.226 91 S C 1.656 176.250 174.600 -0.011 0.000 1.033 91 S CA 1.651 59.851 58.200 0.001 0.000 1.011 91 S CB -0.084 63.113 63.200 -0.004 0.000 0.852 91 S HN 0.421 nan 8.310 nan 0.000 0.457 92 K N 0.846 121.239 120.400 -0.012 0.000 2.057 92 K HA -0.051 7.205 4.320 4.894 0.000 0.206 92 K C 2.357 178.936 176.600 -0.036 0.000 1.050 92 K CA 0.914 57.196 56.287 -0.009 0.000 0.935 92 K CB -0.173 32.327 32.500 -0.001 0.000 0.715 92 K HN 0.178 nan 8.250 nan 0.000 0.439 93 Q N 0.798 120.566 119.800 -0.053 0.000 2.096 93 Q HA -0.129 7.147 4.340 4.894 0.000 0.204 93 Q C 2.376 178.252 176.000 -0.206 0.000 0.982 93 Q CA 1.288 57.031 55.803 -0.100 0.000 0.850 93 Q CB -0.582 28.109 28.738 -0.078 0.000 0.901 93 Q HN 0.173 nan 8.270 nan 0.000 0.422 94 V N 1.209 121.002 119.914 -0.202 0.000 2.255 94 V HA -0.265 6.791 4.120 4.894 0.000 0.247 94 V C 2.506 178.418 176.094 -0.304 0.000 1.051 94 V CA 1.576 63.675 62.300 -0.335 0.000 1.018 94 V CB -0.797 30.961 31.823 -0.108 0.000 0.641 94 V HN 0.268 nan 8.190 nan 0.000 0.445 95 L N -0.498 120.642 121.223 -0.138 0.000 2.081 95 L HA -0.241 7.035 4.340 4.894 0.000 0.212 95 L C 2.794 179.635 176.870 -0.049 0.000 1.080 95 L CA 1.903 56.699 54.840 -0.073 0.000 0.754 95 L CB -0.525 41.545 42.059 0.019 0.000 0.893 95 L HN 0.293 nan 8.230 nan 0.000 0.433 96 R N -0.613 119.839 120.500 -0.081 0.000 2.066 96 R HA -0.164 7.113 4.340 4.894 0.000 0.232 96 R C 2.435 178.664 176.300 -0.119 0.000 1.131 96 R CA 1.135 57.201 56.100 -0.056 0.000 0.955 96 R CB 0.022 30.290 30.300 -0.054 0.000 0.851 96 R HN 0.317 nan 8.270 nan 0.000 0.432 97 Q N 0.798 120.418 119.800 -0.301 0.000 2.077 97 Q HA -0.199 7.078 4.340 4.894 0.000 0.206 97 Q C 2.300 178.115 176.000 -0.308 0.000 0.989 97 Q CA 1.459 57.011 55.803 -0.418 0.000 0.853 97 Q CB -0.556 27.600 28.738 -0.969 0.000 0.907 97 Q HN 0.392 nan 8.270 nan 0.000 0.418 98 L N 0.208 121.255 121.223 -0.293 0.000 2.051 98 L HA -0.267 7.009 4.340 4.894 0.000 0.214 98 L C 2.378 179.349 176.870 0.169 0.000 1.076 98 L CA 1.778 56.606 54.840 -0.020 0.000 0.758 98 L CB -0.709 41.358 42.059 0.012 0.000 0.890 98 L HN 0.245 nan 8.230 nan 0.000 0.433 99 T N -1.783 112.908 114.554 0.229 0.000 2.896 99 T HA -0.095 7.191 4.350 4.894 0.000 0.263 99 T C 1.805 176.648 174.700 0.238 0.000 1.050 99 T CA 0.697 63.009 62.100 0.353 0.000 1.140 99 T CB -0.029 69.006 68.868 0.279 0.000 0.877 99 T HN 0.218 nan 8.240 nan 0.000 0.457 100 E N 1.909 122.158 120.200 0.082 0.000 2.106 100 E HA -0.134 7.152 4.350 4.894 0.000 0.192 100 E C 2.407 179.011 176.600 0.006 0.000 0.984 100 E CA 0.874 57.302 56.400 0.047 0.000 0.806 100 E CB -0.321 29.379 29.700 0.000 0.000 0.750 100 E HN 0.754 nan 8.360 nan 0.000 0.458 101 Q N -0.737 119.000 119.800 -0.104 0.000 2.437 101 Q HA -0.138 7.138 4.340 4.894 0.000 0.210 101 Q C 1.590 177.453 176.000 -0.228 0.000 0.972 101 Q CA 0.740 56.444 55.803 -0.165 0.000 0.903 101 Q CB -0.678 27.956 28.738 -0.174 0.000 0.967 101 Q HN 0.294 nan 8.270 nan 0.000 0.486 102 W N 1.537 122.839 121.300 0.003 0.000 2.364 102 W HA -0.101 7.494 4.660 4.891 0.000 0.281 102 W C 2.379 178.883 176.519 -0.025 0.000 1.219 102 W CA 1.068 58.391 57.345 -0.036 0.000 1.220 102 W CB -0.109 29.297 29.460 -0.089 0.000 1.127 102 W HN 0.117 nan 8.180 nan 0.000 0.556 103 S N 0.331 116.128 115.700 0.161 0.000 2.419 103 S HA -0.174 7.233 4.470 4.894 0.000 0.233 103 S C 1.848 176.492 174.600 0.074 0.000 1.016 103 S CA 1.425 59.688 58.200 0.105 0.000 0.974 103 S CB -0.547 62.699 63.200 0.077 0.000 0.786 103 S HN 0.109 nan 8.310 nan 0.000 0.492 104 V N 1.169 121.113 119.914 0.049 0.000 2.343 104 V HA -0.102 6.954 4.120 4.894 0.000 0.247 104 V C 2.125 178.255 176.094 0.060 0.000 1.051 104 V CA 1.248 63.573 62.300 0.041 0.000 1.036 104 V CB -0.572 31.258 31.823 0.012 0.000 0.654 104 V HN 0.358 nan 8.190 nan 0.000 0.451 105 L N -0.001 121.267 121.223 0.076 0.000 2.395 105 L HA 0.033 7.309 4.340 4.894 0.000 0.218 105 L C 2.251 179.180 176.870 0.097 0.000 1.130 105 L CA 1.419 56.321 54.840 0.102 0.000 0.826 105 L CB -0.858 41.295 42.059 0.156 0.000 0.941 105 L HN 0.376 nan 8.230 nan 0.000 0.451 106 E N -1.166 119.089 120.200 0.093 0.000 2.401 106 E HA -0.163 7.123 4.350 4.894 0.000 0.199 106 E C 1.499 178.126 176.600 0.045 0.000 1.023 106 E CA 1.229 57.661 56.400 0.053 0.000 0.859 106 E CB -0.028 29.701 29.700 0.047 0.000 0.780 106 E HN 0.611 nan 8.360 nan 0.000 0.523 107 T N -1.090 113.500 114.554 0.060 0.000 3.129 107 T HA 0.053 7.339 4.350 4.894 0.000 0.251 107 T C 0.522 175.273 174.700 0.084 0.000 1.117 107 T CA -0.225 61.915 62.100 0.066 0.000 1.034 107 T CB -0.010 68.901 68.868 0.073 0.000 0.968 107 T HN -0.095 nan 8.240 nan 0.000 0.526 108 L N 3.963 125.235 121.223 0.080 0.000 2.261 108 L HA 0.457 7.733 4.340 4.894 0.000 0.289 108 L C 0.451 177.351 176.870 0.051 0.000 1.059 108 L CA -0.145 54.750 54.840 0.092 0.000 0.816 108 L CB 0.874 42.990 42.059 0.096 0.000 1.191 108 L HN 0.353 nan 8.230 nan 0.000 0.431 109 T N 2.729 117.326 114.554 0.071 0.000 2.899 109 T HA 0.438 7.724 4.350 4.894 0.000 0.284 109 T C -1.780 172.952 174.700 0.053 0.000 1.004 109 T CA -1.518 60.611 62.100 0.048 0.000 1.043 109 T CB 1.137 70.038 68.868 0.055 0.000 1.013 109 T HN 0.513 nan 8.240 nan 0.000 0.518 110 P HA -0.047 nan 4.420 nan 0.000 0.221 110 P C 1.600 178.924 177.300 0.039 0.000 1.150 110 P CA 0.883 64.008 63.100 0.042 0.000 0.800 110 P CB -0.174 31.530 31.700 0.006 0.000 0.787 111 S N -0.289 115.434 115.700 0.038 0.000 2.428 111 S HA -0.077 7.329 4.470 4.894 0.000 0.230 111 S C 1.895 176.542 174.600 0.078 0.000 1.014 111 S CA 0.679 58.903 58.200 0.039 0.000 0.957 111 S CB -0.885 62.339 63.200 0.039 0.000 0.784 111 S HN 0.214 nan 8.310 nan 0.000 0.499 112 E N 0.455 120.730 120.200 0.125 0.000 2.046 112 E HA -0.077 7.209 4.350 4.894 0.000 0.190 112 E C 1.730 178.384 176.600 0.089 0.000 0.982 112 E CA 1.027 57.566 56.400 0.232 0.000 0.800 112 E CB -0.323 29.546 29.700 0.282 0.000 0.756 112 E HN 0.694 nan 8.360 nan 0.000 0.449 113 Y N 0.613 120.790 120.300 -0.204 0.000 2.151 113 Y HA -0.290 7.189 4.550 4.880 0.000 0.284 113 Y C 2.216 177.710 175.900 -0.678 0.000 1.166 113 Y CA 0.833 58.581 58.100 -0.587 0.000 1.163 113 Y CB 0.130 38.340 38.460 -0.418 0.000 0.974 113 Y HN 0.050 nan 8.280 nan 0.000 0.511 114 M N -0.296 119.080 119.600 -0.374 0.000 2.435 114 M HA -0.139 7.277 4.480 4.894 0.000 0.262 114 M C 2.235 178.356 176.300 -0.298 0.000 1.065 114 M CA 1.279 56.362 55.300 -0.362 0.000 1.076 114 M CB -1.717 30.785 32.600 -0.164 0.000 1.403 114 M HN 0.431 nan 8.290 nan 0.000 0.454 115 G N -0.775 107.891 108.800 -0.222 0.000 2.534 115 G HA2 -0.122 6.774 3.960 4.894 0.000 0.217 115 G HA3 -0.122 6.774 3.960 4.894 0.000 0.217 115 G C 1.040 175.876 174.900 -0.106 0.000 1.128 115 G CA 0.544 45.614 45.100 -0.051 0.000 0.784 115 G HN 0.594 nan 8.290 nan 0.000 0.542 116 F N -2.413 117.270 119.950 -0.445 0.000 2.925 116 F HA 0.471 7.948 4.527 4.916 0.000 0.355 116 F C 1.706 177.229 175.800 -0.462 0.000 1.073 116 F CA -0.473 57.300 58.000 -0.378 0.000 1.127 116 F CB 0.115 38.892 39.000 -0.371 0.000 1.123 116 F HN -0.042 nan 8.300 nan 0.000 0.551 117 R N 2.225 121.993 120.500 -1.220 0.000 2.133 117 R HA -0.238 7.038 4.340 4.894 0.000 0.245 117 R C 1.610 177.625 176.300 -0.474 0.000 1.137 117 R CA 2.892 58.316 56.100 -1.128 0.000 0.947 117 R CB -0.826 28.664 30.300 -1.349 0.000 0.865 117 R HN 0.509 nan 8.270 nan 0.000 0.437 118 D N 0.108 120.299 120.400 -0.349 0.000 2.360 118 D HA -0.236 7.340 4.640 4.894 0.000 0.192 118 D C 1.722 177.961 176.300 -0.102 0.000 1.025 118 D CA 1.918 55.811 54.000 -0.178 0.000 0.903 118 D CB -0.706 40.012 40.800 -0.138 0.000 0.900 118 D HN 0.462 nan 8.370 nan 0.000 0.452 119 V N -1.702 118.168 119.914 -0.074 0.000 3.306 119 V HA 0.027 7.083 4.120 4.894 0.000 0.264 119 V C 2.250 178.355 176.094 0.018 0.000 1.149 119 V CA 0.535 62.834 62.300 -0.003 0.000 1.143 119 V CB -0.783 31.066 31.823 0.043 0.000 0.767 119 V HN 0.125 nan 8.190 nan 0.000 0.476 120 L N 1.014 122.243 121.223 0.010 0.000 2.509 120 L HA 0.493 7.769 4.340 4.894 0.000 0.222 120 L C 1.964 178.858 176.870 0.040 0.000 1.123 120 L CA 0.606 55.486 54.840 0.066 0.000 0.856 120 L CB -1.056 41.073 42.059 0.118 0.000 0.985 120 L HN 0.576 nan 8.230 nan 0.000 0.456 121 G N 1.777 110.578 108.800 0.001 0.000 2.611 121 G HA2 -0.321 6.575 3.960 4.894 0.000 0.301 121 G HA3 -0.321 6.575 3.960 4.894 0.000 0.301 121 G C -1.576 173.326 174.900 0.004 0.000 1.233 121 G CA 0.312 45.409 45.100 -0.006 0.000 0.993 121 G HN 0.267 nan 8.290 nan 0.000 0.553 122 P HA 0.200 nan 4.420 nan 0.000 0.255 122 P C 0.716 178.042 177.300 0.043 0.000 1.248 122 P CA 0.897 64.004 63.100 0.011 0.000 0.807 122 P CB -0.207 31.490 31.700 -0.006 0.000 1.150 123 S N -0.286 115.451 115.700 0.063 0.000 2.549 123 S HA 0.354 7.760 4.470 4.894 0.000 0.286 123 S C 0.257 174.944 174.600 0.145 0.000 1.314 123 S CA -0.241 58.017 58.200 0.097 0.000 1.062 123 S CB 0.309 63.568 63.200 0.099 0.000 0.865 123 S HN 0.168 nan 8.310 nan 0.000 0.498 124 S N 1.304 117.099 115.700 0.158 0.000 2.537 124 S HA 0.618 8.024 4.470 4.894 0.000 0.271 124 S C 1.001 175.721 174.600 0.200 0.000 1.148 124 S CA -0.257 58.063 58.200 0.200 0.000 0.868 124 S CB 1.000 64.332 63.200 0.220 0.000 1.115 124 S HN 1.002 nan 8.310 nan 0.000 0.461 125 G N 1.711 110.627 108.800 0.193 0.000 2.470 125 G HA2 -0.097 6.799 3.960 4.894 0.000 0.220 125 G HA3 -0.097 6.799 3.960 4.894 0.000 0.220 125 G C 1.054 176.043 174.900 0.147 0.000 1.121 125 G CA 0.718 45.899 45.100 0.135 0.000 0.766 125 G HN 0.728 nan 8.290 nan 0.000 0.553 126 F N 1.445 121.467 119.950 0.120 0.000 2.184 126 F HA -0.169 7.294 4.527 4.892 0.000 0.301 126 F C 2.500 178.401 175.800 0.168 0.000 1.076 126 F CA 1.748 59.850 58.000 0.171 0.000 1.295 126 F CB 0.086 39.207 39.000 0.202 0.000 1.026 126 F HN 0.257 nan 8.300 nan 0.000 0.494 127 Q N -0.124 119.743 119.800 0.111 0.000 2.329 127 Q HA 0.054 7.330 4.340 4.894 0.000 0.208 127 Q C 0.625 176.755 176.000 0.216 0.000 0.934 127 Q CA 0.082 55.891 55.803 0.009 0.000 0.951 127 Q CB 0.028 28.781 28.738 0.025 0.000 1.017 127 Q HN 0.170 nan 8.270 nan 0.000 0.490 128 S N 0.830 116.660 115.700 0.216 0.000 2.457 128 S HA 0.026 7.432 4.470 4.894 0.000 0.294 128 S C 0.945 175.714 174.600 0.282 0.000 1.201 128 S CA -0.458 57.881 58.200 0.232 0.000 1.112 128 S CB 0.239 63.541 63.200 0.169 0.000 1.018 128 S HN 0.424 nan 8.310 nan 0.000 0.511 129 L N 5.668 127.034 121.223 0.237 0.000 2.042 129 L HA -0.058 7.218 4.340 4.894 0.000 0.210 129 L C 2.465 179.272 176.870 -0.104 0.000 1.076 129 L CA 2.120 56.901 54.840 -0.099 0.000 0.749 129 L CB -0.823 41.192 42.059 -0.072 0.000 0.893 129 L HN 0.800 nan 8.230 nan 0.000 0.432 130 Q N -1.855 117.936 119.800 -0.014 0.000 2.119 130 Q HA -0.271 7.005 4.340 4.894 0.000 0.201 130 Q C 2.154 178.170 176.000 0.026 0.000 0.972 130 Q CA 1.912 57.697 55.803 -0.028 0.000 0.847 130 Q CB -0.584 28.129 28.738 -0.042 0.000 0.903 130 Q HN 0.652 nan 8.270 nan 0.000 0.433 131 Y N -0.052 120.217 120.300 -0.051 0.000 2.181 131 Y HA -0.199 7.288 4.550 4.895 0.000 0.288 131 Y C 2.124 177.995 175.900 -0.050 0.000 1.146 131 Y CA 1.883 59.950 58.100 -0.054 0.000 1.164 131 Y CB -0.045 38.375 38.460 -0.065 0.000 0.982 131 Y HN 0.038 nan 8.280 nan 0.000 0.515 132 R N -0.303 120.114 120.500 -0.137 0.000 2.115 132 R HA -0.192 7.084 4.340 4.894 0.000 0.230 132 R C 2.104 178.032 176.300 -0.620 0.000 1.111 132 R CA 1.800 57.645 56.100 -0.425 0.000 0.976 132 R CB -1.456 28.547 30.300 -0.496 0.000 0.870 132 R HN 0.615 nan 8.270 nan 0.000 0.445 133 Y N 0.062 120.073 120.300 -0.482 0.000 2.097 133 Y HA -0.187 7.299 4.550 4.894 0.000 0.282 133 Y C 1.845 177.619 175.900 -0.210 0.000 1.152 133 Y CA 2.138 60.042 58.100 -0.325 0.000 1.136 133 Y CB -0.188 38.134 38.460 -0.230 0.000 0.975 133 Y HN 0.016 nan 8.280 nan 0.000 0.498 134 I N 0.157 120.724 120.570 -0.006 0.000 2.286 134 I HA -0.265 6.841 4.170 4.894 0.000 0.248 134 I C 2.329 178.312 176.117 -0.223 0.000 1.115 134 I CA 1.294 62.542 61.300 -0.087 0.000 1.392 134 I CB -0.421 37.552 38.000 -0.045 0.000 1.065 134 I HN 0.268 nan 8.210 nan 0.000 0.418 135 E N 0.412 120.456 120.200 -0.261 0.000 2.085 135 E HA -0.199 7.087 4.350 4.894 0.000 0.194 135 E C 2.224 178.920 176.600 0.160 0.000 0.994 135 E CA 1.474 57.827 56.400 -0.078 0.000 0.801 135 E CB -0.203 29.487 29.700 -0.016 0.000 0.743 135 E HN 0.390 nan 8.360 nan 0.000 0.453 136 F N 0.449 120.306 119.950 -0.155 0.000 2.128 136 F HA -0.110 7.354 4.527 4.895 0.000 0.295 136 F C 2.370 178.061 175.800 -0.182 0.000 1.100 136 F CA 0.338 58.252 58.000 -0.143 0.000 1.260 136 F CB -1.096 37.784 39.000 -0.200 0.000 1.009 136 F HN 0.039 nan 8.300 nan 0.000 0.476 137 L N 0.097 121.267 121.223 -0.089 0.000 2.083 137 L HA -0.151 7.126 4.340 4.894 0.000 0.209 137 L C 2.028 178.842 176.870 -0.095 0.000 1.083 137 L CA 1.629 56.378 54.840 -0.152 0.000 0.752 137 L CB -0.922 41.011 42.059 -0.210 0.000 0.899 137 L HN 0.081 nan 8.230 nan 0.000 0.433 138 L N -1.192 119.928 121.223 -0.172 0.000 2.465 138 L HA 0.093 7.369 4.340 4.894 0.000 0.224 138 L C 1.579 178.478 176.870 0.048 0.000 1.145 138 L CA 0.771 55.461 54.840 -0.250 0.000 0.834 138 L CB -0.558 40.887 42.059 -1.024 0.000 0.944 138 L HN 0.573 nan 8.230 nan 0.000 0.451 139 G N -0.289 108.586 108.800 0.125 0.000 2.192 139 G HA2 -0.253 6.643 3.960 4.894 0.000 0.193 139 G HA3 -0.253 6.643 3.960 4.894 0.000 0.193 139 G C 0.188 175.208 174.900 0.199 0.000 0.999 139 G CA -0.106 45.116 45.100 0.203 0.000 0.659 139 G HN 0.301 nan 8.290 nan 0.000 0.503 140 N N 1.247 120.099 118.700 0.253 0.000 2.971 140 N HA 0.261 7.937 4.740 4.894 0.000 0.294 140 N C 0.010 175.593 175.510 0.122 0.000 1.210 140 N CA 0.218 53.369 53.050 0.168 0.000 1.157 140 N CB -0.236 38.352 38.487 0.168 0.000 1.450 140 N HN 0.391 nan 8.380 nan 0.000 0.527 141 K N 1.842 122.201 120.400 -0.067 0.000 2.266 141 K HA 0.171 7.427 4.320 4.894 0.000 0.274 141 K C -0.655 175.782 176.600 -0.272 0.000 1.090 141 K CA -0.599 55.413 56.287 -0.459 0.000 0.925 141 K CB 0.325 32.592 32.500 -0.389 0.000 1.225 141 K HN 0.275 nan 8.250 nan 0.000 0.458 142 N N 3.897 122.502 118.700 -0.158 0.000 2.511 142 N HA 0.238 7.914 4.740 4.894 0.000 0.249 142 N C -2.330 173.242 175.510 0.104 0.000 0.971 142 N CA -2.433 50.651 53.050 0.057 0.000 0.938 142 N CB 1.550 40.161 38.487 0.207 0.000 1.131 142 N HN 0.163 nan 8.380 nan 0.000 0.505 143 P HA 0.021 nan 4.420 nan 0.000 0.233 143 P C 0.759 178.172 177.300 0.188 0.000 1.167 143 P CA 0.699 63.864 63.100 0.108 0.000 0.770 143 P CB 0.393 32.117 31.700 0.041 0.000 0.837 144 Q N -1.052 118.862 119.800 0.190 0.000 2.248 144 Q HA -0.152 7.125 4.340 4.894 0.000 0.208 144 Q C 1.703 177.872 176.000 0.282 0.000 0.984 144 Q CA 1.136 57.067 55.803 0.214 0.000 0.875 144 Q CB -0.446 28.422 28.738 0.217 0.000 0.910 144 Q HN 0.261 nan 8.270 nan 0.000 0.433 145 M N -0.266 119.550 119.600 0.360 0.000 2.492 145 M HA -0.031 7.385 4.480 4.894 0.000 0.262 145 M C 1.835 178.415 176.300 0.468 0.000 1.090 145 M CA 0.912 56.465 55.300 0.421 0.000 1.110 145 M CB -0.337 32.556 32.600 0.487 0.000 1.407 145 M HN 0.272 nan 8.290 nan 0.000 0.470 146 L N 0.489 121.962 121.223 0.418 0.000 2.131 146 L HA -0.248 7.028 4.340 4.894 0.000 0.210 146 L C 2.666 179.724 176.870 0.312 0.000 1.092 146 L CA 1.179 56.249 54.840 0.383 0.000 0.759 146 L CB -0.745 41.478 42.059 0.272 0.000 0.903 146 L HN 0.431 nan 8.230 nan 0.000 0.435 147 Q N -0.196 119.743 119.800 0.232 0.000 2.291 147 Q HA -0.149 7.127 4.340 4.894 0.000 0.206 147 Q C 1.995 178.060 176.000 0.109 0.000 0.976 147 Q CA 1.663 57.562 55.803 0.161 0.000 0.875 147 Q CB -0.636 28.183 28.738 0.136 0.000 0.927 147 Q HN 0.420 nan 8.270 nan 0.000 0.450 148 V N 0.098 120.055 119.914 0.072 0.000 2.594 148 V HA -0.167 6.889 4.120 4.894 0.000 0.253 148 V C 1.103 176.912 176.094 -0.475 0.000 1.069 148 V CA 1.397 63.567 62.300 -0.217 0.000 1.082 148 V CB -0.616 31.002 31.823 -0.342 0.000 0.680 148 V HN 0.285 nan 8.190 nan 0.000 0.469 149 F N -0.295 119.725 119.950 0.116 0.000 2.647 149 F HA 0.543 8.005 4.527 4.893 0.000 0.300 149 F C 1.920 177.769 175.800 0.082 0.000 1.106 149 F CA 0.274 58.333 58.000 0.099 0.000 1.313 149 F CB -0.486 38.545 39.000 0.053 0.000 1.007 149 F HN 0.004 nan 8.300 nan 0.000 0.536 150 A N 0.057 122.979 122.820 0.170 0.000 2.032 150 A HA -0.293 6.963 4.320 4.894 0.000 0.221 150 A C 2.011 179.675 177.584 0.134 0.000 1.165 150 A CA 1.784 53.901 52.037 0.135 0.000 0.645 150 A CB -1.287 17.780 19.000 0.112 0.000 0.807 150 A HN 0.660 nan 8.150 nan 0.000 0.453 151 Y N -0.046 120.291 120.300 0.062 0.000 2.403 151 Y HA -0.027 7.460 4.550 4.894 0.000 0.291 151 Y C 0.237 176.182 175.900 0.076 0.000 1.143 151 Y CA 1.238 59.372 58.100 0.057 0.000 1.257 151 Y CB 0.129 38.612 38.460 0.039 0.000 0.984 151 Y HN 0.265 nan 8.280 nan 0.000 0.550 152 D N 0.069 120.295 120.400 -0.290 0.000 2.404 152 D HA 0.257 7.833 4.640 4.894 0.000 0.267 152 D C -2.277 173.960 176.300 -0.105 0.000 1.194 152 D CA -2.559 51.206 54.000 -0.391 0.000 0.910 152 D CB 1.467 42.109 40.800 -0.263 0.000 1.090 152 D HN 0.020 nan 8.370 nan 0.000 0.511 153 P HA -0.057 nan 4.420 nan 0.000 0.216 153 P C 1.198 178.485 177.300 -0.023 0.000 1.153 153 P CA 1.162 64.245 63.100 -0.029 0.000 0.848 153 P CB 0.354 32.035 31.700 -0.032 0.000 0.787 154 A N -0.020 122.772 122.820 -0.048 0.000 1.883 154 A HA -0.138 7.118 4.320 4.894 0.000 0.217 154 A C 2.499 180.064 177.584 -0.031 0.000 1.186 154 A CA 2.319 54.334 52.037 -0.036 0.000 0.624 154 A CB -1.930 17.042 19.000 -0.047 0.000 0.822 154 A HN 0.280 nan 8.150 nan 0.000 0.444 155 G N -1.367 107.409 108.800 -0.040 0.000 2.404 155 G HA2 -0.242 6.654 3.960 4.894 0.000 0.215 155 G HA3 -0.242 6.654 3.960 4.894 0.000 0.215 155 G C 1.650 176.510 174.900 -0.067 0.000 1.174 155 G CA 1.022 46.089 45.100 -0.056 0.000 0.780 155 G HN 0.603 nan 8.290 nan 0.000 0.537 156 Q N 0.078 119.881 119.800 0.005 0.000 2.084 156 Q HA -0.065 7.212 4.340 4.894 0.000 0.202 156 Q C 2.836 178.862 176.000 0.043 0.000 0.978 156 Q CA 1.463 57.297 55.803 0.052 0.000 0.844 156 Q CB -0.278 28.538 28.738 0.130 0.000 0.898 156 Q HN 0.423 nan 8.270 nan 0.000 0.426 157 A N 1.486 124.324 122.820 0.031 0.000 1.933 157 A HA -0.237 7.019 4.320 4.894 0.000 0.218 157 A C 1.961 179.565 177.584 0.033 0.000 1.175 157 A CA 1.710 53.766 52.037 0.032 0.000 0.628 157 A CB -0.544 18.468 19.000 0.021 0.000 0.814 157 A HN 0.555 nan 8.150 nan 0.000 0.444 158 R N -1.183 119.329 120.500 0.021 0.000 2.189 158 R HA 0.070 7.346 4.340 4.894 0.000 0.218 158 R C 1.400 177.760 176.300 0.099 0.000 1.074 158 R CA 1.120 57.256 56.100 0.061 0.000 0.991 158 R CB -0.535 29.799 30.300 0.058 0.000 0.883 158 R HN 0.293 nan 8.270 nan 0.000 0.457 159 L N 1.036 122.286 121.223 0.044 0.000 2.156 159 L HA 0.106 7.382 4.340 4.894 0.000 0.208 159 L C 2.575 179.534 176.870 0.148 0.000 1.095 159 L CA 1.494 56.371 54.840 0.061 0.000 0.770 159 L CB -0.827 41.204 42.059 -0.046 0.000 0.914 159 L HN 0.247 nan 8.230 nan 0.000 0.439 160 R N -0.103 120.460 120.500 0.105 0.000 2.075 160 R HA -0.136 7.140 4.340 4.894 0.000 0.232 160 R C 2.080 178.421 176.300 0.069 0.000 1.126 160 R CA 1.272 57.429 56.100 0.095 0.000 0.963 160 R CB 0.016 30.364 30.300 0.079 0.000 0.858 160 R HN 0.414 nan 8.270 nan 0.000 0.435 161 E N -0.263 119.973 120.200 0.059 0.000 2.058 161 E HA -0.217 7.069 4.350 4.894 0.000 0.194 161 E C 1.978 178.589 176.600 0.019 0.000 0.997 161 E CA 1.570 57.996 56.400 0.042 0.000 0.801 161 E CB -0.263 29.466 29.700 0.049 0.000 0.746 161 E HN 0.205 nan 8.360 nan 0.000 0.450 162 V N 1.082 120.995 119.914 -0.002 0.000 2.407 162 V HA -0.200 6.857 4.120 4.894 0.000 0.248 162 V C 2.029 178.110 176.094 -0.022 0.000 1.055 162 V CA 1.230 63.483 62.300 -0.079 0.000 1.049 162 V CB -0.184 31.448 31.823 -0.318 0.000 0.662 162 V HN 0.198 nan 8.190 nan 0.000 0.455 163 L N 0.361 121.598 121.223 0.023 0.000 2.042 163 L HA -0.147 7.130 4.340 4.894 0.000 0.210 163 L C 2.463 179.351 176.870 0.031 0.000 1.076 163 L CA 2.089 56.899 54.840 -0.050 0.000 0.749 163 L CB -1.187 40.839 42.059 -0.056 0.000 0.893 163 L HN 0.475 nan 8.230 nan 0.000 0.432 164 E N -1.097 119.137 120.200 0.058 0.000 2.482 164 E HA 0.109 7.395 4.350 4.894 0.000 0.196 164 E C 0.487 177.166 176.600 0.132 0.000 1.047 164 E CA 0.267 56.736 56.400 0.115 0.000 0.869 164 E CB 0.138 29.887 29.700 0.082 0.000 0.836 164 E HN 0.435 nan 8.360 nan 0.000 0.520 165 A N 1.750 124.573 122.820 0.005 0.000 2.337 165 A HA 0.513 7.769 4.320 4.894 0.000 0.331 165 A C -2.598 174.750 177.584 -0.394 0.000 1.137 165 A CA -1.870 50.042 52.037 -0.208 0.000 0.807 165 A CB 0.687 19.592 19.000 -0.159 0.000 1.250 165 A HN -0.176 nan 8.150 nan 0.000 0.468 166 P HA 0.102 nan 4.420 nan 0.000 0.267 166 P C 0.258 177.380 177.300 -0.297 0.000 1.200 166 P CA 0.182 62.791 63.100 -0.818 0.000 0.772 166 P CB 0.607 31.663 31.700 -1.073 0.000 0.855 167 S N 2.581 118.217 115.700 -0.108 0.000 2.655 167 S HA 0.132 7.538 4.470 4.894 0.000 0.265 167 S C 1.242 175.826 174.600 -0.026 0.000 1.240 167 S CA -0.512 57.678 58.200 -0.017 0.000 0.986 167 S CB -0.089 63.181 63.200 0.117 0.000 0.985 167 S HN 0.324 nan 8.310 nan 0.000 0.562 168 L N 0.834 122.052 121.223 -0.008 0.000 2.010 168 L HA -0.166 7.110 4.340 4.894 0.000 0.219 168 L C 2.243 179.122 176.870 0.015 0.000 1.077 168 L CA 2.203 57.029 54.840 -0.023 0.000 0.773 168 L CB -1.170 40.860 42.059 -0.047 0.000 0.892 168 L HN 0.890 nan 8.230 nan 0.000 0.436 169 Y N -0.103 120.149 120.300 -0.080 0.000 2.165 169 Y HA -0.295 7.191 4.550 4.894 0.000 0.286 169 Y C 2.430 178.313 175.900 -0.028 0.000 1.155 169 Y CA 1.919 59.956 58.100 -0.105 0.000 1.164 169 Y CB 0.078 38.579 38.460 0.068 0.000 0.978 169 Y HN 0.397 nan 8.280 nan 0.000 0.513 170 E N -0.417 119.760 120.200 -0.037 0.000 2.152 170 E HA -0.165 7.121 4.350 4.894 0.000 0.192 170 E C 1.996 178.528 176.600 -0.114 0.000 0.983 170 E CA 0.806 57.150 56.400 -0.094 0.000 0.818 170 E CB 0.012 29.779 29.700 0.112 0.000 0.758 170 E HN 0.484 nan 8.360 nan 0.000 0.467 171 E N 0.548 120.689 120.200 -0.098 0.000 2.077 171 E HA -0.186 7.101 4.350 4.894 0.000 0.193 171 E C 1.854 178.483 176.600 0.049 0.000 0.989 171 E CA 0.713 57.078 56.400 -0.059 0.000 0.800 171 E CB -0.328 29.328 29.700 -0.073 0.000 0.746 171 E HN 0.217 nan 8.360 nan 0.000 0.452 172 F N 1.796 121.670 119.950 -0.126 0.000 2.126 172 F HA -0.181 7.282 4.527 4.894 0.000 0.299 172 F C 2.151 177.916 175.800 -0.059 0.000 1.096 172 F CA 1.177 59.130 58.000 -0.079 0.000 1.255 172 F CB -0.426 38.483 39.000 -0.151 0.000 0.997 172 F HN -0.078 nan 8.300 nan 0.000 0.479 173 L N -0.361 120.669 121.223 -0.321 0.000 2.083 173 L HA -0.209 7.067 4.340 4.894 0.000 0.209 173 L C 2.577 179.287 176.870 -0.267 0.000 1.083 173 L CA 1.459 56.019 54.840 -0.467 0.000 0.752 173 L CB -0.699 40.965 42.059 -0.658 0.000 0.899 173 L HN 0.058 nan 8.230 nan 0.000 0.433 174 R N -1.032 119.402 120.500 -0.109 0.000 2.075 174 R HA -0.194 7.082 4.340 4.894 0.000 0.232 174 R C 2.301 178.593 176.300 -0.013 0.000 1.126 174 R CA 1.556 57.644 56.100 -0.020 0.000 0.963 174 R CB -0.593 29.721 30.300 0.023 0.000 0.858 174 R HN 0.263 nan 8.270 nan 0.000 0.435 175 Y N 1.715 121.971 120.300 -0.073 0.000 2.097 175 Y HA -0.231 7.255 4.550 4.894 0.000 0.282 175 Y C 1.838 177.760 175.900 0.037 0.000 1.152 175 Y CA 1.574 59.683 58.100 0.015 0.000 1.136 175 Y CB -0.425 38.043 38.460 0.013 0.000 0.975 175 Y HN -0.068 nan 8.280 nan 0.000 0.498 176 L N 0.156 121.128 121.223 -0.418 0.000 2.043 176 L HA -0.297 6.979 4.340 4.894 0.000 0.212 176 L C 2.844 179.615 176.870 -0.165 0.000 1.075 176 L CA 1.282 55.858 54.840 -0.441 0.000 0.752 176 L CB -1.168 40.501 42.059 -0.650 0.000 0.891 176 L HN 0.428 nan 8.230 nan 0.000 0.432 177 A N 0.097 122.815 122.820 -0.171 0.000 1.917 177 A HA -0.241 7.015 4.320 4.894 0.000 0.219 177 A C 2.352 179.838 177.584 -0.163 0.000 1.182 177 A CA 1.695 53.662 52.037 -0.117 0.000 0.633 177 A CB -0.549 18.408 19.000 -0.072 0.000 0.819 177 A HN 0.357 nan 8.150 nan 0.000 0.448 178 R N -2.183 118.182 120.500 -0.225 0.000 2.285 178 R HA -0.023 7.253 4.340 4.894 0.000 0.213 178 R C 0.045 175.872 176.300 -0.788 0.000 1.068 178 R CA 0.861 56.703 56.100 -0.430 0.000 1.004 178 R CB -0.182 29.858 30.300 -0.432 0.000 0.873 178 R HN 0.583 nan 8.270 nan 0.000 0.467 179 F N -0.816 118.980 119.950 -0.256 0.000 2.735 179 F HA 0.302 7.765 4.527 4.894 0.000 0.304 179 F C 1.125 176.746 175.800 -0.297 0.000 1.119 179 F CA 0.001 57.859 58.000 -0.236 0.000 1.280 179 F CB 1.265 40.105 39.000 -0.266 0.000 0.994 179 F HN 0.058 nan 8.300 nan 0.000 0.520 180 G N 0.186 108.856 108.800 -0.216 0.000 2.147 180 G HA2 -0.241 6.655 3.960 4.894 0.000 0.244 180 G HA3 -0.241 6.655 3.960 4.894 0.000 0.244 180 G C 0.137 174.850 174.900 -0.313 0.000 1.005 180 G CA -0.288 44.672 45.100 -0.234 0.000 0.713 180 G HN 0.426 nan 8.290 nan 0.000 0.515 181 H N -0.352 118.619 119.070 -0.166 0.000 2.508 181 H HA 0.547 8.039 4.556 4.894 0.000 0.358 181 H C 0.809 176.028 175.328 -0.181 0.000 1.212 181 H CA 0.249 56.166 56.048 -0.219 0.000 1.356 181 H CB 1.471 31.037 29.762 -0.327 0.000 1.525 181 H HN 0.398 nan 8.280 nan 0.000 0.578 182 A N 3.548 126.335 122.820 -0.055 0.000 3.056 182 A HA 0.206 7.462 4.320 4.894 0.000 0.274 182 A C 0.056 177.605 177.584 -0.058 0.000 1.661 182 A CA -0.394 51.608 52.037 -0.059 0.000 1.363 182 A CB -1.169 17.800 19.000 -0.052 0.000 1.139 182 A HN 0.321 nan 8.150 nan 0.000 0.598 183 I N 1.908 122.450 120.570 -0.048 0.000 2.353 183 I HA 0.315 7.421 4.170 4.894 0.000 0.293 183 I C -2.092 174.071 176.117 0.077 0.000 0.992 183 I CA -2.878 58.420 61.300 -0.004 0.000 1.268 183 I CB 0.442 38.421 38.000 -0.035 0.000 1.387 183 I HN 0.234 nan 8.210 nan 0.000 0.478 184 P HA 0.069 nan 4.420 nan 0.000 0.268 184 P C 0.505 177.848 177.300 0.072 0.000 1.208 184 P CA -0.263 62.895 63.100 0.097 0.000 0.777 184 P CB 0.578 32.325 31.700 0.078 0.000 0.875 185 Q N 1.475 121.271 119.800 -0.007 0.000 2.364 185 Q HA -0.184 7.092 4.340 4.894 0.000 0.207 185 Q C 1.878 177.837 176.000 -0.068 0.000 0.970 185 Q CA 1.428 57.219 55.803 -0.020 0.000 0.888 185 Q CB -0.407 28.311 28.738 -0.032 0.000 0.951 185 Q HN 0.702 nan 8.270 nan 0.000 0.469 186 Q N -0.874 118.814 119.800 -0.186 0.000 2.170 186 Q HA -0.171 7.106 4.340 4.894 0.000 0.203 186 Q C 1.134 176.917 176.000 -0.361 0.000 0.976 186 Q CA 1.464 57.069 55.803 -0.330 0.000 0.858 186 Q CB -0.608 27.863 28.738 -0.446 0.000 0.907 186 Q HN 0.297 nan 8.270 nan 0.000 0.433 187 Y N 1.158 121.484 120.300 0.044 0.000 2.569 187 Y HA -0.079 7.407 4.550 4.893 0.000 0.293 187 Y C 2.173 178.264 175.900 0.320 0.000 1.144 187 Y CA 0.875 59.098 58.100 0.205 0.000 1.321 187 Y CB -0.099 38.453 38.460 0.152 0.000 0.982 187 Y HN 0.212 nan 8.280 nan 0.000 0.558 188 Q N -0.123 119.828 119.800 0.252 0.000 2.187 188 Q HA 0.236 7.512 4.340 4.894 0.000 0.199 188 Q C 0.432 176.597 176.000 0.275 0.000 0.957 188 Q CA 0.942 56.879 55.803 0.223 0.000 0.857 188 Q CB 0.152 28.950 28.738 0.101 0.000 0.929 188 Q HN 0.331 nan 8.270 nan 0.000 0.453 189 A N 0.551 123.454 122.820 0.138 0.000 2.530 189 A HA 0.645 7.901 4.320 4.894 0.000 0.297 189 A C -0.753 176.658 177.584 -0.287 0.000 1.059 189 A CA -0.801 51.271 52.037 0.058 0.000 0.782 189 A CB 1.239 20.271 19.000 0.053 0.000 1.301 189 A HN 0.259 nan 8.150 nan 0.000 0.394 190 R N 0.555 120.660 120.500 -0.657 0.000 2.855 190 R HA 0.511 7.787 4.340 4.894 0.000 0.274 190 R C -1.644 174.126 176.300 -0.883 0.000 0.997 190 R CA -0.917 54.754 56.100 -0.715 0.000 0.856 190 R CB 0.306 30.145 30.300 -0.768 0.000 1.378 190 R HN 0.425 nan 8.270 nan 0.000 0.462 191 D N 0.397 120.468 120.400 -0.550 0.000 2.367 191 D HA 0.100 7.676 4.640 4.894 0.000 0.255 191 D C -0.100 176.003 176.300 -0.327 0.000 1.300 191 D CA -0.217 53.573 54.000 -0.350 0.000 0.959 191 D CB 0.066 40.757 40.800 -0.182 0.000 1.064 191 D HN 0.454 nan 8.370 nan 0.000 0.509 192 W N 1.601 122.905 121.300 0.006 0.000 2.595 192 W HA -0.048 7.548 4.660 4.893 0.000 0.257 192 W C 2.491 179.001 176.519 -0.015 0.000 1.267 192 W CA 0.712 58.066 57.345 0.015 0.000 1.300 192 W CB -0.369 29.102 29.460 0.017 0.000 1.120 192 W HN 0.436 nan 8.180 nan 0.000 0.618 193 T N -1.575 113.052 114.554 0.121 0.000 3.007 193 T HA 0.115 7.401 4.350 4.894 0.000 0.270 193 T C 0.978 175.670 174.700 -0.013 0.000 1.107 193 T CA 0.646 62.759 62.100 0.021 0.000 1.118 193 T CB -0.376 68.494 68.868 0.003 0.000 0.889 193 T HN 0.006 nan 8.240 nan 0.000 0.506 194 A N 1.319 124.144 122.820 0.008 0.000 2.269 194 A HA 0.765 8.021 4.320 4.894 0.000 0.302 194 A C 0.659 178.277 177.584 0.057 0.000 1.266 194 A CA -0.440 51.598 52.037 0.003 0.000 0.894 194 A CB -0.105 18.878 19.000 -0.028 0.000 1.147 194 A HN 0.746 nan 8.150 nan 0.000 0.537 195 A N 2.931 125.779 122.820 0.047 0.000 2.545 195 A HA 0.303 7.559 4.320 4.894 0.000 0.253 195 A C 0.542 178.224 177.584 0.164 0.000 1.074 195 A CA 0.033 52.131 52.037 0.103 0.000 0.760 195 A CB -0.673 18.361 19.000 0.056 0.000 1.005 195 A HN 1.124 nan 8.150 nan 0.000 0.506 196 H N 1.771 120.953 119.070 0.187 0.000 3.204 196 H HA 0.058 7.550 4.556 4.893 0.000 0.278 196 H C -0.181 175.262 175.328 0.192 0.000 0.879 196 H CA 1.184 57.385 56.048 0.254 0.000 1.410 196 H CB -0.097 29.887 29.762 0.370 0.000 1.322 196 H HN 0.357 nan 8.280 nan 0.000 0.544 197 V N 5.302 125.006 119.914 -0.349 0.000 2.481 197 V HA 0.408 7.464 4.120 4.894 0.000 0.286 197 V C 0.568 176.401 176.094 -0.435 0.000 1.042 197 V CA -0.467 61.671 62.300 -0.270 0.000 0.928 197 V CB 1.270 33.015 31.823 -0.130 0.000 0.986 197 V HN 1.089 nan 8.190 nan 0.000 0.462 198 A N 3.396 126.135 122.820 -0.136 0.000 2.566 198 A HA 0.176 7.432 4.320 4.894 0.000 0.245 198 A C 0.153 177.782 177.584 0.075 0.000 1.056 198 A CA 0.312 52.377 52.037 0.045 0.000 0.757 198 A CB -0.220 18.843 19.000 0.105 0.000 0.979 198 A HN 0.838 nan 8.150 nan 0.000 0.508 199 D N 2.105 122.620 120.400 0.192 0.000 2.461 199 D HA 0.193 7.770 4.640 4.894 0.000 0.240 199 D C 0.398 176.815 176.300 0.194 0.000 1.094 199 D CA -0.438 53.680 54.000 0.196 0.000 0.868 199 D CB 0.674 41.667 40.800 0.322 0.000 1.062 199 D HN 0.513 nan 8.370 nan 0.000 0.530 200 D N 1.551 122.031 120.400 0.133 0.000 2.228 200 D HA -0.167 7.409 4.640 4.894 0.000 0.203 200 D C 1.643 178.010 176.300 0.112 0.000 0.988 200 D CA 1.454 55.524 54.000 0.117 0.000 0.864 200 D CB 0.236 41.084 40.800 0.080 0.000 0.928 200 D HN 0.566 nan 8.370 nan 0.000 0.469 201 T N -1.377 113.241 114.554 0.107 0.000 3.085 201 T HA 0.020 7.306 4.350 4.894 0.000 0.263 201 T C 2.096 176.837 174.700 0.068 0.000 1.127 201 T CA 0.111 62.259 62.100 0.080 0.000 1.103 201 T CB -0.305 68.602 68.868 0.066 0.000 0.921 201 T HN 0.123 nan 8.240 nan 0.000 0.510 202 L N 0.048 121.337 121.223 0.111 0.000 2.552 202 L HA 0.220 7.496 4.340 4.894 0.000 0.227 202 L C 2.975 179.912 176.870 0.113 0.000 1.146 202 L CA 0.327 55.202 54.840 0.058 0.000 0.858 202 L CB -0.471 41.702 42.059 0.191 0.000 0.969 202 L HN 0.251 nan 8.230 nan 0.000 0.451 203 R N 1.207 121.805 120.500 0.163 0.000 2.061 203 R HA -0.110 7.166 4.340 4.894 0.000 0.230 203 R C -0.417 175.958 176.300 0.126 0.000 1.140 203 R CA 1.491 57.705 56.100 0.190 0.000 0.940 203 R CB -1.056 29.332 30.300 0.146 0.000 0.839 203 R HN 0.180 nan 8.270 nan 0.000 0.429 204 P HA -0.121 nan 4.420 nan 0.000 0.218 204 P C 1.495 178.786 177.300 -0.014 0.000 1.148 204 P CA 1.066 64.188 63.100 0.037 0.000 0.822 204 P CB -0.078 31.634 31.700 0.021 0.000 0.784 205 V N -0.862 118.985 119.914 -0.113 0.000 2.287 205 V HA -0.230 6.826 4.120 4.894 0.000 0.248 205 V C 2.396 178.333 176.094 -0.263 0.000 1.053 205 V CA 1.935 64.071 62.300 -0.274 0.000 1.027 205 V CB -1.412 30.087 31.823 -0.540 0.000 0.646 205 V HN -0.053 nan 8.190 nan 0.000 0.447 206 F N 0.040 120.028 119.950 0.062 0.000 2.416 206 F HA 0.044 7.507 4.527 4.894 0.000 0.296 206 F C 2.351 178.296 175.800 0.241 0.000 1.099 206 F CA 0.782 58.883 58.000 0.169 0.000 1.427 206 F CB -0.483 38.647 39.000 0.217 0.000 1.079 206 F HN 0.173 nan 8.300 nan 0.000 0.536 207 E N -0.036 120.334 120.200 0.283 0.000 2.110 207 E HA -0.208 7.078 4.350 4.894 0.000 0.193 207 E C 2.288 179.009 176.600 0.201 0.000 0.988 207 E CA 0.849 57.380 56.400 0.218 0.000 0.804 207 E CB -0.096 29.685 29.700 0.134 0.000 0.745 207 E HN 0.240 nan 8.360 nan 0.000 0.458 208 R N 0.527 121.103 120.500 0.128 0.000 2.115 208 R HA -0.079 7.197 4.340 4.894 0.000 0.226 208 R C 2.128 178.522 176.300 0.157 0.000 1.100 208 R CA 0.750 56.917 56.100 0.111 0.000 0.980 208 R CB -0.050 30.268 30.300 0.031 0.000 0.875 208 R HN 0.136 nan 8.270 nan 0.000 0.445 209 I N -0.335 120.286 120.570 0.084 0.000 2.113 209 I HA -0.306 6.800 4.170 4.894 0.000 0.238 209 I C 1.622 177.831 176.117 0.153 0.000 1.070 209 I CA 1.488 62.856 61.300 0.113 0.000 1.332 209 I CB -0.293 37.724 38.000 0.028 0.000 1.044 209 I HN 0.187 nan 8.210 nan 0.000 0.402 210 Y N 0.630 121.014 120.300 0.140 0.000 2.439 210 Y HA -0.134 7.352 4.550 4.893 0.000 0.292 210 Y C 2.194 178.068 175.900 -0.043 0.000 1.130 210 Y CA 1.000 59.130 58.100 0.051 0.000 1.254 210 Y CB -0.079 38.470 38.460 0.149 0.000 1.000 210 Y HN 0.233 nan 8.280 nan 0.000 0.554 211 E N -1.061 119.245 120.200 0.178 0.000 2.452 211 E HA -0.005 7.281 4.350 4.894 0.000 0.197 211 E C 0.292 176.941 176.600 0.082 0.000 1.022 211 E CA 0.045 56.508 56.400 0.106 0.000 0.890 211 E CB 0.288 30.058 29.700 0.117 0.000 0.918 211 E HN 0.108 nan 8.360 nan 0.000 0.496 212 N N 1.143 119.924 118.700 0.135 0.000 2.976 212 N HA 0.015 7.691 4.740 4.894 0.000 0.255 212 N C 0.547 176.068 175.510 0.019 0.000 1.312 212 N CA 0.116 53.205 53.050 0.065 0.000 0.897 212 N CB 1.043 39.539 38.487 0.015 0.000 1.184 212 N HN 0.080 nan 8.380 nan 0.000 0.497 213 T N -1.637 112.845 114.554 -0.121 0.000 2.915 213 T HA -0.076 7.211 4.350 4.894 0.000 0.269 213 T C 1.038 175.742 174.700 0.007 0.000 1.071 213 T CA 1.046 63.015 62.100 -0.218 0.000 1.132 213 T CB 0.170 68.626 68.868 -0.686 0.000 0.878 213 T HN 0.198 nan 8.240 nan 0.000 0.479 214 D N 1.457 121.850 120.400 -0.012 0.000 2.097 214 D HA -0.106 7.470 4.640 4.894 0.000 0.195 214 D C 2.314 178.650 176.300 0.061 0.000 0.989 214 D CA 1.384 55.402 54.000 0.030 0.000 0.827 214 D CB -0.208 40.586 40.800 -0.011 0.000 0.966 214 D HN 0.447 nan 8.370 nan 0.000 0.456 215 R N -0.062 120.369 120.500 -0.115 0.000 2.073 215 R HA -0.116 7.160 4.340 4.894 0.000 0.229 215 R C 0.664 176.729 176.300 -0.391 0.000 1.120 215 R CA 1.053 56.936 56.100 -0.361 0.000 0.967 215 R CB -0.170 29.714 30.300 -0.694 0.000 0.862 215 R HN 0.125 nan 8.270 nan 0.000 0.436 216 Y N 1.164 121.525 120.300 0.101 0.000 2.764 216 Y HA 0.154 7.640 4.550 4.893 0.000 0.350 216 Y C 0.634 176.594 175.900 0.100 0.000 0.982 216 Y CA -1.621 56.515 58.100 0.059 0.000 1.431 216 Y CB -0.643 37.870 38.460 0.088 0.000 1.326 216 Y HN 0.244 nan 8.280 nan 0.000 0.550 217 W N 0.434 121.824 121.300 0.150 0.000 2.333 217 W HA -0.186 7.410 4.660 4.893 0.000 0.316 217 W C 1.123 177.747 176.519 0.175 0.000 1.215 217 W CA 1.256 58.704 57.345 0.172 0.000 1.278 217 W CB -0.820 28.699 29.460 0.099 0.000 1.154 217 W HN 0.172 nan 8.180 nan 0.000 0.486 218 R N 1.087 121.280 120.500 -0.513 0.000 2.097 218 R HA -0.211 7.065 4.340 4.894 0.000 0.236 218 R C 2.195 178.459 176.300 -0.061 0.000 1.135 218 R CA 2.657 58.500 56.100 -0.428 0.000 0.934 218 R CB -0.662 29.220 30.300 -0.697 0.000 0.846 218 R HN 0.202 nan 8.270 nan 0.000 0.431 219 E N -0.155 120.076 120.200 0.051 0.000 2.058 219 E HA -0.243 7.043 4.350 4.894 0.000 0.194 219 E C 1.746 178.450 176.600 0.174 0.000 0.997 219 E CA 1.533 58.046 56.400 0.188 0.000 0.801 219 E CB -0.395 29.349 29.700 0.072 0.000 0.746 219 E HN 0.359 nan 8.360 nan 0.000 0.450 220 Y N 1.343 121.618 120.300 -0.040 0.000 2.128 220 Y HA -0.250 7.236 4.550 4.894 0.000 0.284 220 Y C 2.332 178.144 175.900 -0.146 0.000 1.154 220 Y CA 1.631 59.606 58.100 -0.208 0.000 1.149 220 Y CB -0.574 37.798 38.460 -0.146 0.000 0.976 220 Y HN -0.076 nan 8.280 nan 0.000 0.505 221 S N 0.524 116.151 115.700 -0.122 0.000 2.365 221 S HA -0.234 7.172 4.470 4.894 0.000 0.225 221 S C 2.069 176.548 174.600 -0.203 0.000 1.039 221 S CA 1.909 60.011 58.200 -0.165 0.000 1.033 221 S CB -0.672 62.531 63.200 0.006 0.000 0.887 221 S HN 0.504 nan 8.310 nan 0.000 0.447 222 L N 0.487 121.603 121.223 -0.179 0.000 2.056 222 L HA -0.132 7.145 4.340 4.894 0.000 0.207 222 L C 2.625 179.198 176.870 -0.495 0.000 1.078 222 L CA 0.791 55.429 54.840 -0.337 0.000 0.749 222 L CB -0.748 41.104 42.059 -0.344 0.000 0.901 222 L HN 0.413 nan 8.230 nan 0.000 0.433 223 C N -0.175 118.925 119.300 -0.334 0.000 2.413 223 C HA -0.131 7.266 4.460 4.894 0.000 0.276 223 C C 2.724 177.577 174.990 -0.229 0.000 1.236 223 C CA 0.502 59.361 59.018 -0.264 0.000 1.735 223 C CB -0.743 26.983 27.740 -0.023 0.000 2.031 223 C HN 0.502 nan 8.230 nan 0.000 0.474 224 E N 1.124 121.175 120.200 -0.247 0.000 2.150 224 E HA -0.138 7.148 4.350 4.894 0.000 0.193 224 E C 1.610 178.105 176.600 -0.174 0.000 0.985 224 E CA 1.111 57.390 56.400 -0.202 0.000 0.814 224 E CB -0.548 28.986 29.700 -0.277 0.000 0.752 224 E HN 0.641 nan 8.360 nan 0.000 0.466 225 D N 0.861 121.135 120.400 -0.210 0.000 2.097 225 D HA -0.125 7.451 4.640 4.894 0.000 0.195 225 D C 2.264 178.466 176.300 -0.163 0.000 0.989 225 D CA 0.664 54.558 54.000 -0.177 0.000 0.827 225 D CB -0.371 40.308 40.800 -0.202 0.000 0.966 225 D HN 0.162 nan 8.370 nan 0.000 0.456 226 L N 0.471 121.528 121.223 -0.277 0.000 2.012 226 L HA -0.170 7.106 4.340 4.894 0.000 0.210 226 L C 2.609 179.518 176.870 0.065 0.000 1.073 226 L CA 0.745 55.422 54.840 -0.272 0.000 0.748 226 L CB -0.475 41.169 42.059 -0.692 0.000 0.891 226 L HN -0.049 nan 8.230 nan 0.000 0.431 227 V N -0.229 119.673 119.914 -0.020 0.000 2.407 227 V HA -0.292 6.764 4.120 4.894 0.000 0.248 227 V C 2.110 178.260 176.094 0.092 0.000 1.055 227 V CA 1.842 64.145 62.300 0.005 0.000 1.049 227 V CB -0.545 31.137 31.823 -0.235 0.000 0.662 227 V HN 0.450 nan 8.190 nan 0.000 0.455 228 D N -0.077 120.345 120.400 0.038 0.000 2.117 228 D HA -0.122 7.454 4.640 4.894 0.000 0.197 228 D C 2.178 178.546 176.300 0.113 0.000 0.987 228 D CA 1.242 55.279 54.000 0.062 0.000 0.829 228 D CB -0.264 40.544 40.800 0.013 0.000 0.961 228 D HN 0.338 nan 8.370 nan 0.000 0.460 229 V N 0.983 120.968 119.914 0.119 0.000 2.261 229 V HA -0.243 6.813 4.120 4.894 0.000 0.246 229 V C 2.504 178.727 176.094 0.215 0.000 1.047 229 V CA 1.980 64.368 62.300 0.146 0.000 1.015 229 V CB -0.522 31.369 31.823 0.114 0.000 0.642 229 V HN 0.182 nan 8.190 nan 0.000 0.446 230 E N 0.270 120.637 120.200 0.278 0.000 2.085 230 E HA -0.232 7.054 4.350 4.894 0.000 0.194 230 E C 2.112 178.897 176.600 0.307 0.000 0.994 230 E CA 2.125 58.687 56.400 0.271 0.000 0.801 230 E CB -0.279 29.594 29.700 0.289 0.000 0.743 230 E HN 0.613 nan 8.360 nan 0.000 0.453 231 T N 0.034 114.758 114.554 0.284 0.000 2.821 231 T HA -0.174 7.113 4.350 4.894 0.000 0.267 231 T C 1.782 176.612 174.700 0.218 0.000 1.046 231 T CA 1.356 63.596 62.100 0.233 0.000 1.139 231 T CB -0.254 68.731 68.868 0.194 0.000 0.871 231 T HN 0.166 nan 8.240 nan 0.000 0.454 232 Q N 0.158 120.089 119.800 0.219 0.000 2.119 232 Q HA 0.041 7.317 4.340 4.894 0.000 0.201 232 Q C 1.787 177.969 176.000 0.303 0.000 0.972 232 Q CA 1.224 57.155 55.803 0.213 0.000 0.847 232 Q CB -0.548 28.283 28.738 0.156 0.000 0.903 232 Q HN 0.516 nan 8.270 nan 0.000 0.433 233 F N 0.315 120.388 119.950 0.205 0.000 2.134 233 F HA -0.184 7.281 4.527 4.896 0.000 0.299 233 F C 2.052 178.075 175.800 0.371 0.000 1.097 233 F CA 1.376 59.546 58.000 0.284 0.000 1.264 233 F CB 0.033 39.169 39.000 0.227 0.000 1.001 233 F HN 0.129 nan 8.300 nan 0.000 0.479 234 Q N -0.020 120.075 119.800 0.492 0.000 2.170 234 Q HA -0.160 7.116 4.340 4.894 0.000 0.203 234 Q C 2.518 178.682 176.000 0.274 0.000 0.976 234 Q CA 0.919 56.925 55.803 0.339 0.000 0.858 234 Q CB -0.719 28.122 28.738 0.171 0.000 0.907 234 Q HN 0.422 nan 8.270 nan 0.000 0.433 235 L N -0.941 120.429 121.223 0.245 0.000 2.046 235 L HA -0.190 7.086 4.340 4.894 0.000 0.208 235 L C 2.123 179.130 176.870 0.228 0.000 1.077 235 L CA 1.535 56.499 54.840 0.207 0.000 0.747 235 L CB -0.728 41.436 42.059 0.174 0.000 0.896 235 L HN 0.374 nan 8.230 nan 0.000 0.432 236 W N 1.419 122.791 121.300 0.121 0.000 2.317 236 W HA -0.261 7.334 4.660 4.892 0.000 0.318 236 W C 2.770 179.338 176.519 0.082 0.000 1.227 236 W CA 1.775 59.197 57.345 0.127 0.000 1.269 236 W CB -0.246 29.202 29.460 -0.021 0.000 1.155 236 W HN -0.017 nan 8.180 nan 0.000 0.484 237 R N -0.831 119.834 120.500 0.274 0.000 2.105 237 R HA -0.204 7.072 4.340 4.894 0.000 0.239 237 R C 2.286 178.506 176.300 -0.133 0.000 1.135 237 R CA 1.772 57.927 56.100 0.090 0.000 0.967 237 R CB -1.264 29.256 30.300 0.368 0.000 0.861 237 R HN 0.335 nan 8.270 nan 0.000 0.442 238 F N 1.717 121.562 119.950 -0.174 0.000 2.163 238 F HA -0.079 7.385 4.527 4.895 0.000 0.297 238 F C 2.438 178.019 175.800 -0.365 0.000 1.094 238 F CA 1.228 59.105 58.000 -0.207 0.000 1.290 238 F CB 0.059 38.995 39.000 -0.107 0.000 1.017 238 F HN -0.214 nan 8.300 nan 0.000 0.483 239 R N -0.382 119.867 120.500 -0.417 0.000 2.075 239 R HA -0.189 7.087 4.340 4.894 0.000 0.232 239 R C 2.422 177.907 176.300 -1.357 0.000 1.126 239 R CA 1.610 57.285 56.100 -0.707 0.000 0.963 239 R CB -1.577 28.443 30.300 -0.465 0.000 0.858 239 R HN 0.524 nan 8.270 nan 0.000 0.435 240 H N 0.347 118.265 119.070 -1.919 0.000 2.290 240 H HA -0.126 7.365 4.556 4.892 0.000 0.298 240 H C 1.996 176.694 175.328 -1.049 0.000 1.087 240 H CA 1.862 56.720 56.048 -1.983 0.000 1.291 240 H CB 0.080 28.782 29.762 -1.767 0.000 1.369 240 H HN 0.026 nan 8.280 nan 0.000 0.492 241 M N 0.692 119.725 119.600 -0.944 0.000 2.159 241 M HA -0.146 7.270 4.480 4.894 0.000 0.263 241 M C 1.969 177.841 176.300 -0.714 0.000 1.063 241 M CA 1.324 56.181 55.300 -0.738 0.000 1.110 241 M CB -0.464 31.846 32.600 -0.484 0.000 1.374 241 M HN 0.231 nan 8.290 nan 0.000 0.411 242 R N -0.425 119.588 120.500 -0.811 0.000 2.148 242 R HA -0.013 7.263 4.340 4.894 0.000 0.227 242 R C 2.006 178.012 176.300 -0.491 0.000 1.103 242 R CA 1.642 57.354 56.100 -0.648 0.000 0.983 242 R CB -1.536 28.373 30.300 -0.652 0.000 0.874 242 R HN 0.446 nan 8.270 nan 0.000 0.451 243 T N 0.960 115.181 114.554 -0.555 0.000 2.770 243 T HA -0.053 7.233 4.350 4.894 0.000 0.263 243 T C 2.110 176.592 174.700 -0.363 0.000 1.039 243 T CA 1.260 63.124 62.100 -0.394 0.000 1.142 243 T CB -0.290 68.360 68.868 -0.364 0.000 0.868 243 T HN -0.073 nan 8.240 nan 0.000 0.435 244 V N 2.246 121.872 119.914 -0.480 0.000 2.250 244 V HA -0.317 6.739 4.120 4.894 0.000 0.250 244 V C 2.559 178.440 176.094 -0.354 0.000 1.060 244 V CA 2.083 64.147 62.300 -0.393 0.000 1.030 244 V CB -0.804 30.743 31.823 -0.460 0.000 0.643 244 V HN 0.490 nan 8.190 nan 0.000 0.445 245 M N 0.134 119.480 119.600 -0.423 0.000 2.108 245 M HA -0.221 7.196 4.480 4.894 0.000 0.261 245 M C 2.355 178.453 176.300 -0.337 0.000 1.066 245 M CA 2.348 57.370 55.300 -0.462 0.000 1.107 245 M CB -0.623 31.692 32.600 -0.474 0.000 1.356 245 M HN 0.469 nan 8.290 nan 0.000 0.406 246 R N -0.195 120.142 120.500 -0.270 0.000 2.275 246 R HA 0.042 7.318 4.340 4.894 0.000 0.199 246 R C 1.366 177.580 176.300 -0.144 0.000 0.989 246 R CA 0.744 56.732 56.100 -0.187 0.000 1.016 246 R CB -0.241 29.969 30.300 -0.150 0.000 0.918 246 R HN 0.223 nan 8.270 nan 0.000 0.473 247 V N 1.579 121.398 119.914 -0.158 0.000 2.581 247 V HA 0.022 7.078 4.120 4.894 0.000 0.240 247 V C 2.052 178.115 176.094 -0.052 0.000 1.054 247 V CA 1.177 63.409 62.300 -0.113 0.000 1.076 247 V CB 0.184 31.891 31.823 -0.193 0.000 0.748 247 V HN 0.484 nan 8.190 nan 0.000 0.474 248 I N -2.461 118.062 120.570 -0.078 0.000 4.082 248 I HA 0.661 7.768 4.170 4.894 0.000 0.337 248 I C 1.257 177.306 176.117 -0.114 0.000 1.352 248 I CA 0.597 61.872 61.300 -0.042 0.000 1.097 248 I CB 0.131 38.141 38.000 0.017 0.000 1.048 248 I HN 0.299 nan 8.210 nan 0.000 0.393 249 G N 2.718 111.385 108.800 -0.221 0.000 2.591 249 G HA2 -0.360 6.536 3.960 4.894 0.000 0.298 249 G HA3 -0.360 6.536 3.960 4.894 0.000 0.298 249 G C 0.019 174.648 174.900 -0.451 0.000 1.195 249 G CA 0.864 45.746 45.100 -0.364 0.000 0.989 249 G HN 0.330 nan 8.290 nan 0.000 0.551 250 F N 2.825 122.748 119.950 -0.045 0.000 2.639 250 F HA 0.386 7.851 4.527 4.897 0.000 0.302 250 F C 1.593 177.372 175.800 -0.036 0.000 1.097 250 F CA -0.087 57.888 58.000 -0.042 0.000 1.294 250 F CB 0.353 39.331 39.000 -0.037 0.000 1.027 250 F HN 0.141 nan 8.300 nan 0.000 0.550 251 K N 1.420 121.865 120.400 0.074 0.000 2.485 251 K HA 0.079 7.335 4.320 4.894 0.000 0.277 251 K C 0.697 177.314 176.600 0.028 0.000 0.990 251 K CA -0.094 56.213 56.287 0.034 0.000 0.994 251 K CB 0.598 33.097 32.500 -0.001 0.000 0.906 251 K HN 0.142 nan 8.250 nan 0.000 0.488 252 R N 0.802 121.308 120.500 0.010 0.000 2.679 252 R HA 0.018 7.294 4.340 4.894 0.000 0.268 252 R C 0.749 177.042 176.300 -0.012 0.000 1.044 252 R CA -0.082 56.013 56.100 -0.009 0.000 1.105 252 R CB 0.227 30.507 30.300 -0.032 0.000 0.989 252 R HN 0.713 nan 8.270 nan 0.000 0.447 253 G N -0.128 108.661 108.800 -0.017 0.000 2.572 253 G HA2 0.037 6.933 3.960 4.894 0.000 0.261 253 G HA3 0.037 6.933 3.960 4.894 0.000 0.261 253 G C 1.165 176.061 174.900 -0.006 0.000 1.197 253 G CA -0.292 44.812 45.100 0.006 0.000 0.870 253 G HN 0.695 nan 8.290 nan 0.000 0.548 254 T N -1.783 112.791 114.554 0.032 0.000 2.759 254 T HA -0.084 7.202 4.350 4.894 0.000 0.269 254 T C 2.219 176.922 174.700 0.006 0.000 1.042 254 T CA 1.537 63.652 62.100 0.025 0.000 1.140 254 T CB -0.328 68.583 68.868 0.072 0.000 0.864 254 T HN 0.646 nan 8.240 nan 0.000 0.455 255 G N 0.124 108.928 108.800 0.006 0.000 2.920 255 G HA2 0.419 7.315 3.960 4.894 0.000 0.208 255 G HA3 0.419 7.315 3.960 4.894 0.000 0.208 255 G C 1.162 175.972 174.900 -0.150 0.000 1.159 255 G CA 0.056 45.136 45.100 -0.034 0.000 0.784 255 G HN 1.214 nan 8.290 nan 0.000 0.535 256 G N -0.557 108.151 108.800 -0.152 0.000 2.184 256 G HA2 -0.163 6.733 3.960 4.894 0.000 0.206 256 G HA3 -0.163 6.733 3.960 4.894 0.000 0.206 256 G C 0.651 175.399 174.900 -0.253 0.000 0.995 256 G CA 0.650 45.645 45.100 -0.177 0.000 0.651 256 G HN 1.373 nan 8.290 nan 0.000 0.511 257 S N 0.131 115.629 115.700 -0.336 0.000 2.645 257 S HA 0.624 8.030 4.470 4.894 0.000 0.266 257 S C 1.871 176.343 174.600 -0.214 0.000 1.258 257 S CA 0.956 58.878 58.200 -0.463 0.000 0.990 257 S CB 1.565 64.316 63.200 -0.749 0.000 0.967 257 S HN 1.581 nan 8.310 nan 0.000 0.556 258 S N 0.885 116.490 115.700 -0.157 0.000 2.507 258 S HA 0.264 7.670 4.470 4.894 0.000 0.235 258 S C 1.524 176.153 174.600 0.049 0.000 0.988 258 S CA 0.800 58.984 58.200 -0.026 0.000 0.944 258 S CB -1.634 61.571 63.200 0.008 0.000 0.762 258 S HN 2.138 nan 8.310 nan 0.000 0.526 259 G N 0.769 109.613 108.800 0.073 0.000 2.866 259 G HA2 -0.358 6.538 3.960 4.894 0.000 0.274 259 G HA3 -0.358 6.538 3.960 4.894 0.000 0.274 259 G C 0.746 175.725 174.900 0.132 0.000 1.413 259 G CA 0.159 45.317 45.100 0.097 0.000 0.997 259 G HN 0.772 nan 8.290 nan 0.000 0.559 260 V N 2.408 122.388 119.914 0.110 0.000 2.295 260 V HA 0.032 7.088 4.120 4.894 0.000 0.246 260 V C 3.220 179.396 176.094 0.136 0.000 1.049 260 V CA 3.401 65.755 62.300 0.090 0.000 1.024 260 V CB -1.217 30.663 31.823 0.096 0.000 0.648 260 V HN 1.357 nan 8.190 nan 0.000 0.447 261 G N -1.293 107.609 108.800 0.171 0.000 2.440 261 G HA2 -0.330 6.566 3.960 4.894 0.000 0.218 261 G HA3 -0.330 6.566 3.960 4.894 0.000 0.218 261 G C 1.633 176.632 174.900 0.165 0.000 1.154 261 G CA 1.018 46.195 45.100 0.129 0.000 0.767 261 G HN 0.510 nan 8.290 nan 0.000 0.552 262 F N 0.763 120.733 119.950 0.033 0.000 2.171 262 F HA -0.001 7.461 4.527 4.892 0.000 0.300 262 F C 2.434 178.282 175.800 0.080 0.000 1.090 262 F CA 0.959 58.985 58.000 0.043 0.000 1.293 262 F CB 0.063 39.073 39.000 0.016 0.000 1.013 262 F HN 0.058 nan 8.300 nan 0.000 0.486 263 L N -0.313 120.966 121.223 0.093 0.000 2.109 263 L HA -0.185 7.091 4.340 4.894 0.000 0.207 263 L C 2.377 179.243 176.870 -0.007 0.000 1.086 263 L CA 1.062 55.911 54.840 0.015 0.000 0.760 263 L CB -0.774 41.295 42.059 0.016 0.000 0.910 263 L HN 0.130 nan 8.230 nan 0.000 0.437 264 Q N -0.019 119.789 119.800 0.013 0.000 2.181 264 Q HA -0.265 7.011 4.340 4.894 0.000 0.205 264 Q C 2.233 178.230 176.000 -0.006 0.000 0.980 264 Q CA 1.587 57.401 55.803 0.018 0.000 0.862 264 Q CB 0.008 28.769 28.738 0.039 0.000 0.905 264 Q HN 0.480 nan 8.270 nan 0.000 0.429 265 Q N -1.323 118.454 119.800 -0.037 0.000 2.167 265 Q HA -0.096 7.180 4.340 4.894 0.000 0.202 265 Q C 1.930 177.879 176.000 -0.085 0.000 0.970 265 Q CA 1.083 56.851 55.803 -0.059 0.000 0.855 265 Q CB -0.055 28.641 28.738 -0.071 0.000 0.911 265 Q HN 0.461 nan 8.270 nan 0.000 0.438 266 A N 0.585 123.345 122.820 -0.099 0.000 1.929 266 A HA -0.105 7.151 4.320 4.894 0.000 0.216 266 A C 1.966 179.529 177.584 -0.034 0.000 1.176 266 A CA 0.772 52.777 52.037 -0.054 0.000 0.628 266 A CB -0.498 18.520 19.000 0.030 0.000 0.816 266 A HN 0.297 nan 8.150 nan 0.000 0.444 267 L N -0.780 120.447 121.223 0.006 0.000 2.265 267 L HA -0.185 7.091 4.340 4.894 0.000 0.215 267 L C 2.858 179.702 176.870 -0.043 0.000 1.117 267 L CA 0.865 55.719 54.840 0.022 0.000 0.782 267 L CB -0.234 41.868 42.059 0.072 0.000 0.914 267 L HN 0.461 nan 8.230 nan 0.000 0.441 268 A N -0.603 122.179 122.820 -0.063 0.000 2.021 268 A HA 0.114 7.371 4.320 4.894 0.000 0.216 268 A C 1.153 178.657 177.584 -0.133 0.000 1.163 268 A CA 0.128 52.115 52.037 -0.084 0.000 0.676 268 A CB -0.219 18.747 19.000 -0.056 0.000 0.818 268 A HN 0.222 nan 8.150 nan 0.000 0.453 269 L N 0.268 121.393 121.223 -0.164 0.000 2.452 269 L HA 0.322 7.598 4.340 4.894 0.000 0.267 269 L C 0.606 177.263 176.870 -0.354 0.000 1.188 269 L CA 0.048 54.748 54.840 -0.233 0.000 0.821 269 L CB 0.858 42.764 42.059 -0.256 0.000 1.102 269 L HN 0.211 nan 8.230 nan 0.000 0.470 270 T N -0.083 114.251 114.554 -0.368 0.000 2.841 270 T HA 0.378 7.664 4.350 4.894 0.000 0.285 270 T C 0.754 175.180 174.700 -0.456 0.000 0.991 270 T CA -0.496 61.341 62.100 -0.439 0.000 0.966 270 T CB 0.602 69.242 68.868 -0.380 0.000 0.962 270 T HN 0.313 nan 8.240 nan 0.000 0.438 271 F N 3.088 122.742 119.950 -0.493 0.000 2.075 271 F HA 0.239 7.702 4.527 4.893 0.000 0.297 271 F C 0.834 176.187 175.800 -0.746 0.000 1.113 271 F CA 0.969 58.498 58.000 -0.785 0.000 1.218 271 F CB -0.084 38.013 39.000 -1.504 0.000 0.984 271 F HN 0.571 nan 8.300 nan 0.000 0.472 272 F N -0.229 119.622 119.950 -0.166 0.000 2.523 272 F HA 0.392 7.855 4.527 4.894 0.000 0.322 272 F C -1.918 173.792 175.800 -0.150 0.000 1.361 272 F CA -3.582 54.022 58.000 -0.660 0.000 1.151 272 F CB -0.511 38.057 39.000 -0.721 0.000 1.391 272 F HN -0.205 nan 8.300 nan 0.000 0.566 273 P HA -0.165 nan 4.420 nan 0.000 0.215 273 P C 1.130 178.580 177.300 0.250 0.000 1.157 273 P CA 1.649 64.864 63.100 0.192 0.000 0.868 273 P CB 0.428 32.244 31.700 0.193 0.000 0.788 274 E N -0.360 120.030 120.200 0.317 0.000 2.204 274 E HA -0.100 7.186 4.350 4.894 0.000 0.195 274 E C 2.108 178.748 176.600 0.067 0.000 0.990 274 E CA 0.727 57.304 56.400 0.295 0.000 0.821 274 E CB -0.979 29.035 29.700 0.524 0.000 0.750 274 E HN 0.226 nan 8.360 nan 0.000 0.477 275 L N -0.636 120.540 121.223 -0.080 0.000 2.083 275 L HA -0.135 7.141 4.340 4.894 0.000 0.209 275 L C 1.851 178.573 176.870 -0.247 0.000 1.083 275 L CA 1.049 55.706 54.840 -0.305 0.000 0.752 275 L CB -0.279 41.604 42.059 -0.293 0.000 0.899 275 L HN 0.151 nan 8.230 nan 0.000 0.433 276 F N -0.155 119.766 119.950 -0.049 0.000 2.270 276 F HA -0.118 7.345 4.527 4.893 0.000 0.295 276 F C 2.328 178.111 175.800 -0.028 0.000 1.087 276 F CA 0.829 58.806 58.000 -0.039 0.000 1.365 276 F CB -0.250 38.735 39.000 -0.026 0.000 1.056 276 F HN 0.043 nan 8.300 nan 0.000 0.506 277 D N -0.039 120.469 120.400 0.180 0.000 2.123 277 D HA -0.172 7.404 4.640 4.894 0.000 0.196 277 D C 2.493 178.840 176.300 0.079 0.000 0.992 277 D CA 1.022 55.096 54.000 0.124 0.000 0.833 277 D CB -0.704 40.180 40.800 0.139 0.000 0.954 277 D HN 0.099 nan 8.370 nan 0.000 0.455 278 V N 0.859 120.807 119.914 0.057 0.000 2.660 278 V HA -0.284 6.772 4.120 4.894 0.000 0.257 278 V C 2.069 178.138 176.094 -0.043 0.000 1.088 278 V CA 1.567 63.884 62.300 0.028 0.000 1.106 278 V CB -0.222 31.628 31.823 0.046 0.000 0.686 278 V HN 0.048 nan 8.190 nan 0.000 0.481 279 R N 0.471 120.934 120.500 -0.061 0.000 2.152 279 R HA -0.106 7.171 4.340 4.894 0.000 0.232 279 R C 2.274 178.564 176.300 -0.018 0.000 1.117 279 R CA 1.722 57.781 56.100 -0.068 0.000 0.981 279 R CB -0.934 29.336 30.300 -0.051 0.000 0.870 279 R HN 0.774 nan 8.270 nan 0.000 0.451 280 T N -2.965 111.596 114.554 0.011 0.000 3.085 280 T HA -0.007 7.279 4.350 4.894 0.000 0.263 280 T C 1.538 176.250 174.700 0.021 0.000 1.127 280 T CA 1.022 63.135 62.100 0.021 0.000 1.103 280 T CB -0.003 68.883 68.868 0.031 0.000 0.921 280 T HN 0.260 nan 8.240 nan 0.000 0.510 281 S N -0.567 115.145 115.700 0.020 0.000 2.593 281 S HA 0.325 7.731 4.470 4.894 0.000 0.235 281 S C 0.472 175.088 174.600 0.027 0.000 1.059 281 S CA -0.333 57.885 58.200 0.029 0.000 0.953 281 S CB -0.297 62.930 63.200 0.044 0.000 0.897 281 S HN 0.302 nan 8.310 nan 0.000 0.507 282 V N 2.666 122.585 119.914 0.009 0.000 2.788 282 V HA 0.536 7.592 4.120 4.894 0.000 0.307 282 V C 0.770 176.879 176.094 0.025 0.000 1.069 282 V CA 0.917 63.223 62.300 0.011 0.000 1.173 282 V CB 0.589 32.373 31.823 -0.064 0.000 0.925 282 V HN 0.584 nan 8.190 nan 0.000 0.492 283 G N 0.000 108.827 108.800 0.046 0.000 5.446 283 G HA2 0.000 6.896 3.960 4.894 0.000 0.244 283 G HA3 0.000 6.896 3.960 4.894 0.000 0.244 283 G CA 0.000 45.126 45.100 0.044 0.000 0.502 283 G HN 0.000 nan 8.290 nan 0.000 0.925