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 1ufq_1_B DATA FIRST_RESID 19 DATA SEQUENCE EPFLIGVSGG TASGKSSVCA KIVQLLGQNX XXXRQKQVVI LSQDSFYRVL DATA SEQUENCE TSEQKAKALK GQFNFDHPDA FDNELILKTL KEITEGKTVQ IPVYDFVSHS DATA SEQUENCE RKEETVTVYP ADVVLFEGIL AFYSQEVRDL FQMKLFVDTD ADTRLSRRVL DATA SEQUENCE RDISERGRDL EQILSQYITF VKPAFEEFCL PTKKYADVII PRGADNLVAI DATA SEQUENCE NLIVQHIQDI LN 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.660 176.600 0.100 0.000 1.382 19 E CA 0.000 56.439 56.400 0.064 0.000 0.976 19 E CB 0.000 29.738 29.700 0.063 0.000 0.812 20 P HA 0.230 nan 4.420 nan 0.000 0.263 20 P C -0.411 176.999 177.300 0.183 0.000 1.175 20 P CA -0.065 63.115 63.100 0.132 0.000 0.761 20 P CB 0.126 31.886 31.700 0.099 0.000 0.794 21 F N 4.434 124.423 119.950 0.065 0.000 2.368 21 F HA 0.279 4.806 4.527 -0.000 0.000 0.362 21 F C -0.448 175.426 175.800 0.122 0.000 1.137 21 F CA -0.750 57.300 58.000 0.083 0.000 1.161 21 F CB 0.069 39.114 39.000 0.075 0.000 1.265 21 F HN 0.069 nan 8.300 nan 0.000 0.530 22 L N 7.053 128.201 121.223 -0.124 0.000 2.319 22 L HA 0.299 4.639 4.340 -0.000 0.000 0.280 22 L C -0.248 176.631 176.870 0.015 0.000 1.099 22 L CA 0.252 55.110 54.840 0.030 0.000 0.828 22 L CB 0.716 42.822 42.059 0.078 0.000 1.150 22 L HN 0.435 nan 8.230 nan 0.000 0.442 23 I N 3.256 123.916 120.570 0.151 0.000 2.382 23 I HA 0.369 4.539 4.170 -0.000 0.000 0.285 23 I C 0.605 176.700 176.117 -0.037 0.000 1.007 23 I CA -0.463 60.887 61.300 0.084 0.000 1.142 23 I CB 1.555 39.641 38.000 0.143 0.000 1.289 23 I HN 0.657 nan 8.210 nan 0.000 0.453 24 G N 5.604 114.155 108.800 -0.414 0.000 2.372 24 G HA2 0.557 4.517 3.960 -0.000 0.000 0.283 24 G HA3 0.557 4.517 3.960 -0.000 0.000 0.283 24 G C -0.722 174.069 174.900 -0.182 0.000 1.177 24 G CA -0.215 44.350 45.100 -0.892 0.000 0.842 24 G HN 0.346 nan 8.290 nan 0.000 0.503 25 V N 1.315 121.070 119.914 -0.264 0.000 2.525 25 V HA 0.604 4.724 4.120 -0.000 0.000 0.299 25 V C 0.072 175.878 176.094 -0.481 0.000 1.034 25 V CA -0.626 61.551 62.300 -0.205 0.000 0.863 25 V CB 1.233 32.971 31.823 -0.142 0.000 0.999 25 V HN 0.866 nan 8.190 nan 0.000 0.423 26 S N 2.676 118.025 115.700 -0.586 0.000 2.837 26 S HA 1.030 5.500 4.470 -0.000 0.000 0.314 26 S C -0.124 174.031 174.600 -0.742 0.000 1.098 26 S CA 0.222 57.992 58.200 -0.718 0.000 0.903 26 S CB 1.956 64.557 63.200 -0.998 0.000 1.310 26 S HN 1.978 nan 8.310 nan 0.000 0.581 27 G N -0.713 107.590 108.800 -0.828 0.000 2.340 27 G HA2 0.379 4.339 3.960 -0.000 0.000 0.527 27 G HA3 0.379 4.339 3.960 -0.000 0.000 0.527 27 G C -0.156 174.615 174.900 -0.215 0.000 1.381 27 G CA -0.305 44.228 45.100 -0.945 0.000 1.001 27 G HN 1.061 nan 8.290 nan 0.000 0.626 28 G N -0.453 108.414 108.800 0.111 0.000 2.636 28 G HA2 0.634 4.594 3.960 -0.000 0.000 0.246 28 G HA3 0.634 4.594 3.960 -0.000 0.000 0.246 28 G C 0.823 175.729 174.900 0.010 0.000 1.216 28 G CA 0.834 46.062 45.100 0.212 0.000 0.854 28 G HN 1.752 nan 8.290 nan 0.000 0.572 29 T N -1.728 112.846 114.554 0.032 0.000 2.918 29 T HA 0.416 4.766 4.350 -0.000 0.000 0.302 29 T C 1.242 175.928 174.700 -0.024 0.000 1.045 29 T CA 0.712 62.817 62.100 0.007 0.000 1.114 29 T CB 1.366 70.265 68.868 0.052 0.000 0.965 29 T HN 2.216 nan 8.240 nan 0.000 0.540 30 A N 1.254 124.055 122.820 -0.030 0.000 3.201 30 A HA -0.216 4.104 4.320 -0.000 0.000 0.260 30 A C 1.705 179.260 177.584 -0.049 0.000 1.222 30 A CA 1.316 53.330 52.037 -0.038 0.000 1.124 30 A CB -2.723 16.254 19.000 -0.038 0.000 1.155 30 A HN 1.882 nan 8.150 nan 0.000 0.924 31 S N -1.760 113.907 115.700 -0.057 0.000 2.501 31 S HA 0.418 4.888 4.470 -0.000 0.000 0.220 31 S C 2.190 176.761 174.600 -0.048 0.000 0.997 31 S CA 1.540 59.708 58.200 -0.053 0.000 0.919 31 S CB 0.272 63.430 63.200 -0.069 0.000 0.778 31 S HN 2.559 nan 8.310 nan 0.000 0.523 32 G N 2.236 111.005 108.800 -0.052 0.000 2.184 32 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.206 32 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.206 32 G C 0.798 175.664 174.900 -0.056 0.000 0.995 32 G CA 0.288 45.362 45.100 -0.043 0.000 0.651 32 G HN 0.685 nan 8.290 nan 0.000 0.511 33 K N 0.641 120.989 120.400 -0.087 0.000 2.113 33 K HA -0.019 4.301 4.320 -0.000 0.000 0.208 33 K C 2.248 178.796 176.600 -0.087 0.000 1.047 33 K CA 2.089 58.311 56.287 -0.109 0.000 0.928 33 K CB -0.430 31.965 32.500 -0.174 0.000 0.716 33 K HN 0.271 nan 8.250 nan 0.000 0.446 34 S N 1.206 116.863 115.700 -0.073 0.000 2.357 34 S HA -0.094 4.376 4.470 -0.000 0.000 0.221 34 S C 2.648 177.227 174.600 -0.035 0.000 1.031 34 S CA 1.351 59.518 58.200 -0.055 0.000 0.982 34 S CB -0.555 62.620 63.200 -0.043 0.000 0.853 34 S HN 0.679 nan 8.310 nan 0.000 0.458 35 S N 1.103 116.785 115.700 -0.029 0.000 2.399 35 S HA -0.029 4.441 4.470 -0.000 0.000 0.231 35 S C 2.049 176.641 174.600 -0.013 0.000 1.022 35 S CA 1.437 59.626 58.200 -0.017 0.000 0.983 35 S CB -0.678 62.513 63.200 -0.016 0.000 0.803 35 S HN 0.234 nan 8.310 nan 0.000 0.480 36 V N 0.701 120.603 119.914 -0.019 0.000 2.295 36 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 36 V C 2.576 178.667 176.094 -0.004 0.000 1.049 36 V CA 1.706 64.000 62.300 -0.010 0.000 1.024 36 V CB -0.891 30.923 31.823 -0.016 0.000 0.648 36 V HN 0.779 nan 8.190 nan 0.000 0.447 37 C N 0.056 119.347 119.300 -0.015 0.000 2.425 37 C HA -0.052 4.408 4.460 -0.000 0.000 0.277 37 C C 3.059 178.053 174.990 0.007 0.000 1.280 37 C CA 0.649 59.665 59.018 -0.004 0.000 1.744 37 C CB -1.328 26.399 27.740 -0.022 0.000 1.989 37 C HN 0.639 nan 8.230 nan 0.000 0.491 38 A N 0.361 123.181 122.820 0.001 0.000 1.858 38 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 38 A C 2.201 179.792 177.584 0.012 0.000 1.190 38 A CA 1.892 53.933 52.037 0.007 0.000 0.617 38 A CB -0.584 18.417 19.000 0.001 0.000 0.827 38 A HN 0.638 nan 8.150 nan 0.000 0.443 39 K N -0.555 119.850 120.400 0.009 0.000 2.283 39 K HA 0.014 4.334 4.320 -0.000 0.000 0.202 39 K C 1.672 178.283 176.600 0.020 0.000 1.048 39 K CA 0.884 57.179 56.287 0.013 0.000 0.948 39 K CB -0.261 32.245 32.500 0.010 0.000 0.742 39 K HN 0.579 nan 8.250 nan 0.000 0.458 40 I N 0.397 120.981 120.570 0.024 0.000 2.286 40 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 40 I C 2.110 178.249 176.117 0.037 0.000 1.104 40 I CA 0.960 62.281 61.300 0.035 0.000 1.397 40 I CB -0.121 37.905 38.000 0.043 0.000 1.072 40 I HN 0.058 nan 8.210 nan 0.000 0.417 41 V N -1.847 118.087 119.914 0.035 0.000 2.788 41 V HA -0.134 3.986 4.120 -0.000 0.000 0.251 41 V C 2.262 178.373 176.094 0.028 0.000 1.068 41 V CA 1.022 63.343 62.300 0.036 0.000 1.090 41 V CB -0.589 31.258 31.823 0.039 0.000 0.710 41 V HN 0.409 nan 8.190 nan 0.000 0.467 42 Q N 0.804 120.618 119.800 0.023 0.000 2.079 42 Q HA -0.074 4.266 4.340 -0.000 0.000 0.200 42 Q C 2.152 178.162 176.000 0.017 0.000 0.974 42 Q CA 2.056 57.870 55.803 0.018 0.000 0.840 42 Q CB -0.263 28.483 28.738 0.014 0.000 0.898 42 Q HN 0.728 nan 8.270 nan 0.000 0.430 43 L N 0.481 121.716 121.223 0.019 0.000 2.362 43 L HA -0.097 4.243 4.340 -0.000 0.000 0.219 43 L C 2.025 178.907 176.870 0.019 0.000 1.134 43 L CA 0.451 55.302 54.840 0.019 0.000 0.807 43 L CB -0.131 41.940 42.059 0.021 0.000 0.927 43 L HN 0.191 nan 8.230 nan 0.000 0.447 44 L N -0.730 120.506 121.223 0.022 0.000 2.592 44 L HA 0.175 4.515 4.340 -0.000 0.000 0.227 44 L C 1.639 178.520 176.870 0.018 0.000 1.127 44 L CA 0.353 55.206 54.840 0.021 0.000 0.884 44 L CB -0.240 41.836 42.059 0.028 0.000 1.065 44 L HN 0.409 nan 8.230 nan 0.000 0.457 45 G N -0.070 108.740 108.800 0.016 0.000 2.205 45 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.269 45 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.269 45 G C 0.902 175.810 174.900 0.014 0.000 0.977 45 G CA 0.346 45.454 45.100 0.013 0.000 0.652 45 G HN 0.431 nan 8.290 nan 0.000 0.539 46 Q N 0.316 120.128 119.800 0.019 0.000 2.518 46 Q HA 0.050 4.390 4.340 -0.000 0.000 0.217 46 Q C 1.134 177.147 176.000 0.022 0.000 0.974 46 Q CA 0.291 56.107 55.803 0.022 0.000 0.971 46 Q CB -0.216 28.541 28.738 0.031 0.000 0.988 46 Q HN 0.681 nan 8.270 nan 0.000 0.536 53 Q N 1.306 121.015 119.800 -0.152 0.000 2.149 53 Q HA 0.453 4.793 4.340 -0.000 0.000 0.221 53 Q C 0.559 176.542 176.000 -0.028 0.000 0.807 53 Q CA 0.283 56.035 55.803 -0.084 0.000 1.000 53 Q CB 0.044 28.741 28.738 -0.067 0.000 1.157 53 Q HN 0.620 nan 8.270 nan 0.000 0.487 54 K N 0.832 121.227 120.400 -0.009 0.000 2.484 54 K HA 0.074 4.394 4.320 -0.000 0.000 0.280 54 K C 0.508 177.135 176.600 0.044 0.000 1.013 54 K CA 0.188 56.490 56.287 0.026 0.000 1.029 54 K CB 0.651 33.179 32.500 0.047 0.000 0.902 54 K HN 0.428 nan 8.250 nan 0.000 0.481 55 Q N 0.875 120.700 119.800 0.042 0.000 2.391 55 Q HA 0.071 4.411 4.340 -0.000 0.000 0.211 55 Q C -0.256 175.784 176.000 0.068 0.000 0.908 55 Q CA 0.184 56.017 55.803 0.049 0.000 0.920 55 Q CB 1.015 29.772 28.738 0.032 0.000 1.056 55 Q HN 0.346 nan 8.270 nan 0.000 0.523 56 V N 0.934 120.890 119.914 0.069 0.000 2.623 56 V HA 0.506 4.626 4.120 -0.000 0.000 0.304 56 V C -1.053 175.093 176.094 0.087 0.000 1.054 56 V CA -0.748 61.605 62.300 0.087 0.000 0.882 56 V CB 1.896 33.767 31.823 0.079 0.000 1.002 56 V HN 0.013 nan 8.190 nan 0.000 0.424 57 V N 4.747 124.725 119.914 0.106 0.000 3.126 57 V HA 0.724 4.844 4.120 -0.000 0.000 0.314 57 V C -0.714 175.447 176.094 0.111 0.000 1.138 57 V CA -0.915 61.447 62.300 0.104 0.000 1.034 57 V CB 2.312 34.206 31.823 0.119 0.000 1.075 57 V HN 0.715 nan 8.190 nan 0.000 0.442 58 I N 2.221 122.850 120.570 0.098 0.000 2.389 58 I HA 0.478 4.648 4.170 -0.000 0.000 0.288 58 I C -1.153 175.028 176.117 0.106 0.000 0.999 58 I CA -0.537 60.816 61.300 0.087 0.000 1.129 58 I CB 1.748 39.778 38.000 0.048 0.000 1.288 58 I HN 0.434 nan 8.210 nan 0.000 0.444 59 L N 5.312 126.618 121.223 0.137 0.000 2.317 59 L HA 0.471 4.811 4.340 -0.000 0.000 0.281 59 L C 0.019 176.885 176.870 -0.007 0.000 1.024 59 L CA 0.096 55.057 54.840 0.203 0.000 0.810 59 L CB 1.844 44.182 42.059 0.464 0.000 1.240 59 L HN 0.526 nan 8.230 nan 0.000 0.427 60 S N 2.152 117.868 115.700 0.026 0.000 2.473 60 S HA 0.245 4.715 4.470 -0.000 0.000 0.307 60 S C 0.591 175.177 174.600 -0.024 0.000 1.094 60 S CA -0.494 57.630 58.200 -0.127 0.000 1.070 60 S CB 1.308 64.486 63.200 -0.038 0.000 1.019 60 S HN 0.760 nan 8.310 nan 0.000 0.480 61 Q N 2.727 122.339 119.800 -0.315 0.000 2.364 61 Q HA -0.147 4.193 4.340 -0.000 0.000 0.209 61 Q C 0.556 176.678 176.000 0.204 0.000 0.977 61 Q CA 1.600 57.384 55.803 -0.031 0.000 0.885 61 Q CB 0.008 28.556 28.738 -0.317 0.000 0.941 61 Q HN 0.763 nan 8.270 nan 0.000 0.464 62 D N 0.209 120.648 120.400 0.065 0.000 2.149 62 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 62 D C 1.411 177.666 176.300 -0.074 0.000 0.990 62 D CA 1.564 55.552 54.000 -0.019 0.000 0.839 62 D CB -0.122 40.741 40.800 0.106 0.000 0.948 62 D HN 0.323 nan 8.370 nan 0.000 0.460 63 S N -0.610 115.096 115.700 0.010 0.000 2.840 63 S HA 0.067 4.537 4.470 -0.000 0.000 0.235 63 S C 0.499 174.845 174.600 -0.423 0.000 0.968 63 S CA -0.319 57.784 58.200 -0.163 0.000 1.026 63 S CB -0.798 62.269 63.200 -0.221 0.000 0.788 63 S HN 0.083 nan 8.310 nan 0.000 0.487 64 F N -0.056 119.866 119.950 -0.047 0.000 2.815 64 F HA 0.429 4.956 4.527 -0.000 0.000 0.335 64 F C -0.157 175.614 175.800 -0.048 0.000 1.179 64 F CA -1.372 56.646 58.000 0.030 0.000 1.204 64 F CB 0.090 39.176 39.000 0.143 0.000 1.050 64 F HN 0.095 nan 8.300 nan 0.000 0.510 65 Y N 1.578 121.780 120.300 -0.163 0.000 2.578 65 Y HA 0.202 4.752 4.550 -0.000 0.000 0.339 65 Y C 1.231 177.052 175.900 -0.133 0.000 1.231 65 Y CA -0.449 57.413 58.100 -0.397 0.000 1.461 65 Y CB 0.474 38.328 38.460 -1.010 0.000 1.323 65 Y HN 0.005 nan 8.280 nan 0.000 0.590 66 R N 1.168 121.776 120.500 0.181 0.000 2.594 66 R HA 0.269 4.609 4.340 -0.000 0.000 0.272 66 R C -0.885 175.572 176.300 0.261 0.000 1.074 66 R CA -0.730 55.491 56.100 0.201 0.000 1.105 66 R CB 0.396 30.793 30.300 0.162 0.000 1.008 66 R HN 0.333 nan 8.270 nan 0.000 0.472 67 V N 4.765 124.811 119.914 0.219 0.000 2.485 67 V HA 0.007 4.127 4.120 -0.000 0.000 0.287 67 V C 0.865 177.005 176.094 0.076 0.000 1.022 67 V CA 0.212 62.614 62.300 0.170 0.000 1.067 67 V CB 0.213 32.083 31.823 0.079 0.000 0.967 67 V HN 0.492 nan 8.190 nan 0.000 0.479 68 L N 5.130 126.376 121.223 0.039 0.000 2.417 68 L HA 0.295 4.635 4.340 -0.000 0.000 0.268 68 L C 1.056 177.869 176.870 -0.096 0.000 1.158 68 L CA -0.159 54.611 54.840 -0.117 0.000 0.819 68 L CB 1.254 43.147 42.059 -0.276 0.000 1.112 68 L HN 0.827 nan 8.230 nan 0.000 0.458 69 T N -2.009 112.473 114.554 -0.121 0.000 2.849 69 T HA 0.097 4.447 4.350 -0.000 0.000 0.284 69 T C 1.231 175.875 174.700 -0.093 0.000 1.004 69 T CA -0.273 61.779 62.100 -0.080 0.000 1.021 69 T CB 1.310 70.141 68.868 -0.062 0.000 1.013 69 T HN 0.707 nan 8.240 nan 0.000 0.527 70 S N 0.574 116.237 115.700 -0.061 0.000 2.419 70 S HA -0.178 4.292 4.470 -0.000 0.000 0.235 70 S C 1.482 176.042 174.600 -0.066 0.000 1.019 70 S CA 1.123 59.291 58.200 -0.054 0.000 0.982 70 S CB -0.672 62.508 63.200 -0.034 0.000 0.789 70 S HN 0.839 nan 8.310 nan 0.000 0.490 71 E N 1.420 121.579 120.200 -0.067 0.000 2.046 71 E HA 0.003 4.353 4.350 -0.000 0.000 0.190 71 E C 2.771 179.313 176.600 -0.097 0.000 0.982 71 E CA 1.378 57.740 56.400 -0.062 0.000 0.800 71 E CB -0.831 28.844 29.700 -0.042 0.000 0.756 71 E HN 0.792 nan 8.360 nan 0.000 0.449 72 Q N 1.562 121.268 119.800 -0.157 0.000 2.230 72 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 72 Q C 1.825 177.591 176.000 -0.390 0.000 0.963 72 Q CA 1.581 57.219 55.803 -0.275 0.000 0.866 72 Q CB -0.614 27.872 28.738 -0.421 0.000 0.931 72 Q HN 0.195 nan 8.270 nan 0.000 0.452 73 K N 0.068 120.283 120.400 -0.309 0.000 2.097 73 K HA 0.061 4.381 4.320 -0.000 0.000 0.205 73 K C 2.515 179.020 176.600 -0.158 0.000 1.050 73 K CA 0.955 57.073 56.287 -0.282 0.000 0.938 73 K CB -0.173 32.258 32.500 -0.116 0.000 0.718 73 K HN 0.476 nan 8.250 nan 0.000 0.442 74 A N 1.849 124.608 122.820 -0.101 0.000 1.972 74 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 74 A C 2.324 179.879 177.584 -0.048 0.000 1.169 74 A CA 2.292 54.298 52.037 -0.051 0.000 0.635 74 A CB -0.680 18.299 19.000 -0.035 0.000 0.810 74 A HN 0.340 nan 8.150 nan 0.000 0.446 75 K N -0.455 119.902 120.400 -0.071 0.000 2.057 75 K HA 0.224 4.544 4.320 -0.000 0.000 0.206 75 K C 2.404 178.982 176.600 -0.036 0.000 1.050 75 K CA 1.794 58.060 56.287 -0.035 0.000 0.935 75 K CB -1.436 31.062 32.500 -0.002 0.000 0.715 75 K HN 0.888 nan 8.250 nan 0.000 0.439 76 A N 1.132 123.888 122.820 -0.106 0.000 1.908 76 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 76 A C 2.371 179.980 177.584 0.042 0.000 1.181 76 A CA 1.577 53.581 52.037 -0.054 0.000 0.627 76 A CB -0.387 18.433 19.000 -0.300 0.000 0.818 76 A HN 0.444 nan 8.150 nan 0.000 0.445 77 L N -1.363 119.877 121.223 0.030 0.000 2.376 77 L HA -0.095 4.245 4.340 -0.000 0.000 0.219 77 L C 2.689 179.581 176.870 0.036 0.000 1.133 77 L CA 1.302 56.177 54.840 0.058 0.000 0.816 77 L CB -0.501 41.588 42.059 0.049 0.000 0.933 77 L HN 0.529 nan 8.230 nan 0.000 0.449 78 K N 0.050 120.461 120.400 0.020 0.000 2.397 78 K HA 0.365 4.685 4.320 -0.000 0.000 0.202 78 K C 1.348 177.954 176.600 0.011 0.000 1.022 78 K CA 0.465 56.763 56.287 0.018 0.000 1.141 78 K CB -0.268 32.241 32.500 0.015 0.000 0.857 78 K HN 0.391 nan 8.250 nan 0.000 0.514 79 G N 0.917 109.721 108.800 0.007 0.000 2.225 79 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.267 79 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.267 79 G C 0.705 175.522 174.900 -0.138 0.000 1.024 79 G CA 0.701 45.782 45.100 -0.031 0.000 0.784 79 G HN 0.645 nan 8.290 nan 0.000 0.507 80 Q N -1.533 118.206 119.800 -0.101 0.000 2.247 80 Q HA 0.374 4.714 4.340 -0.000 0.000 0.204 80 Q C 0.152 176.033 176.000 -0.200 0.000 0.872 80 Q CA -0.298 55.427 55.803 -0.131 0.000 0.951 80 Q CB 0.680 29.422 28.738 0.006 0.000 1.099 80 Q HN 0.517 nan 8.270 nan 0.000 0.501 81 F N 1.790 121.493 119.950 -0.411 0.000 2.411 81 F HA 0.331 4.858 4.527 -0.000 0.000 0.352 81 F C -0.217 175.228 175.800 -0.592 0.000 1.123 81 F CA -1.454 56.250 58.000 -0.494 0.000 1.044 81 F CB 0.868 39.505 39.000 -0.604 0.000 1.135 81 F HN -0.167 nan 8.300 nan 0.000 0.461 82 N N 5.695 123.679 118.700 -1.194 0.000 2.402 82 N HA 0.022 4.762 4.740 -0.000 0.000 0.259 82 N C 0.143 175.151 175.510 -0.837 0.000 1.167 82 N CA 0.235 52.831 53.050 -0.756 0.000 0.949 82 N CB -0.101 38.228 38.487 -0.263 0.000 1.212 82 N HN 0.561 nan 8.380 nan 0.000 0.493 83 F N 0.769 120.527 119.950 -0.321 0.000 2.804 83 F HA 0.125 4.652 4.527 -0.000 0.000 0.303 83 F C 1.121 177.009 175.800 0.146 0.000 1.154 83 F CA 0.164 58.108 58.000 -0.092 0.000 1.401 83 F CB 0.435 39.412 39.000 -0.038 0.000 1.106 83 F HN 0.386 nan 8.300 nan 0.000 0.568 84 D N -2.451 118.111 120.400 0.270 0.000 2.433 84 D HA 0.016 4.656 4.640 -0.000 0.000 0.211 84 D C 0.179 176.650 176.300 0.285 0.000 1.114 84 D CA 0.132 54.351 54.000 0.364 0.000 0.837 84 D CB -0.147 40.833 40.800 0.301 0.000 0.984 84 D HN 0.226 nan 8.370 nan 0.000 0.505 85 H N 1.602 120.709 119.070 0.062 0.000 2.525 85 H HA 0.137 4.693 4.556 -0.000 0.000 0.339 85 H C -1.309 173.940 175.328 -0.131 0.000 1.109 85 H CA -1.242 54.709 56.048 -0.161 0.000 1.352 85 H CB 1.652 31.290 29.762 -0.207 0.000 1.461 85 H HN -0.245 nan 8.280 nan 0.000 0.533 86 P HA -0.201 nan 4.420 nan 0.000 0.216 86 P C 0.574 177.897 177.300 0.037 0.000 1.150 86 P CA 1.317 64.153 63.100 -0.439 0.000 0.843 86 P CB 0.374 31.480 31.700 -0.991 0.000 0.787 87 D N 0.100 120.575 120.400 0.124 0.000 2.315 87 D HA -0.109 4.531 4.640 -0.000 0.000 0.211 87 D C 1.876 178.297 176.300 0.202 0.000 0.977 87 D CA 1.306 55.438 54.000 0.220 0.000 0.894 87 D CB -0.652 40.302 40.800 0.257 0.000 0.910 87 D HN 0.214 nan 8.370 nan 0.000 0.490 88 A N -0.548 122.383 122.820 0.186 0.000 2.208 88 A HA 0.081 4.401 4.320 -0.000 0.000 0.209 88 A C 0.397 177.965 177.584 -0.026 0.000 1.161 88 A CA 0.111 52.218 52.037 0.117 0.000 0.782 88 A CB -0.167 18.836 19.000 0.006 0.000 0.816 88 A HN 0.031 nan 8.150 nan 0.000 0.477 89 F N -0.620 119.436 119.950 0.177 0.000 2.458 89 F HA 0.364 4.891 4.527 -0.000 0.000 0.330 89 F C 0.292 176.160 175.800 0.113 0.000 1.082 89 F CA -1.436 56.631 58.000 0.113 0.000 0.995 89 F CB 0.985 39.993 39.000 0.013 0.000 1.170 89 F HN -0.072 nan 8.300 nan 0.000 0.478 90 D N 2.101 122.680 120.400 0.298 0.000 2.558 90 D HA 0.006 4.646 4.640 -0.000 0.000 0.221 90 D C 1.042 177.447 176.300 0.174 0.000 1.143 90 D CA 0.275 54.408 54.000 0.222 0.000 1.010 90 D CB -0.246 40.699 40.800 0.242 0.000 1.068 90 D HN 0.553 nan 8.370 nan 0.000 0.511 91 N N 2.195 120.979 118.700 0.140 0.000 2.104 91 N HA -0.217 4.523 4.740 -0.000 0.000 0.190 91 N C 1.221 176.736 175.510 0.008 0.000 1.024 91 N CA 1.469 54.557 53.050 0.063 0.000 0.853 91 N CB 0.299 38.828 38.487 0.071 0.000 1.008 91 N HN 0.250 nan 8.380 nan 0.000 0.424 92 E N -0.295 119.926 120.200 0.033 0.000 2.077 92 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 92 E C 1.715 178.318 176.600 0.004 0.000 0.989 92 E CA 0.704 57.110 56.400 0.010 0.000 0.800 92 E CB -0.367 29.350 29.700 0.028 0.000 0.746 92 E HN 0.317 nan 8.360 nan 0.000 0.452 93 L N 0.325 121.581 121.223 0.055 0.000 2.201 93 L HA -0.047 4.293 4.340 -0.000 0.000 0.212 93 L C 1.739 178.606 176.870 -0.006 0.000 1.105 93 L CA 1.402 56.299 54.840 0.096 0.000 0.775 93 L CB -0.176 42.021 42.059 0.230 0.000 0.913 93 L HN 0.172 nan 8.230 nan 0.000 0.440 94 I N -1.560 118.913 120.570 -0.162 0.000 2.233 94 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 94 I C 2.274 178.166 176.117 -0.376 0.000 1.093 94 I CA 0.848 61.859 61.300 -0.482 0.000 1.380 94 I CB -0.268 37.451 38.000 -0.468 0.000 1.067 94 I HN 0.290 nan 8.210 nan 0.000 0.413 95 L N 1.378 122.453 121.223 -0.247 0.000 2.012 95 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 95 L C 2.489 179.250 176.870 -0.182 0.000 1.073 95 L CA 1.993 56.696 54.840 -0.228 0.000 0.748 95 L CB -0.720 41.247 42.059 -0.154 0.000 0.891 95 L HN 0.106 nan 8.230 nan 0.000 0.431 96 K N -1.546 118.785 120.400 -0.114 0.000 2.026 96 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 96 K C 1.879 178.439 176.600 -0.067 0.000 1.048 96 K CA 1.975 58.219 56.287 -0.071 0.000 0.929 96 K CB -0.260 32.225 32.500 -0.025 0.000 0.713 96 K HN 0.397 nan 8.250 nan 0.000 0.439 97 T N 1.710 116.228 114.554 -0.059 0.000 2.788 97 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 97 T C 1.714 176.368 174.700 -0.076 0.000 1.044 97 T CA 1.225 63.317 62.100 -0.014 0.000 1.139 97 T CB -0.048 68.873 68.868 0.087 0.000 0.867 97 T HN 0.175 nan 8.240 nan 0.000 0.454 98 L N 0.070 121.176 121.223 -0.194 0.000 2.179 98 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 98 L C 2.662 179.427 176.870 -0.176 0.000 1.096 98 L CA 1.066 55.767 54.840 -0.231 0.000 0.779 98 L CB -0.352 41.449 42.059 -0.430 0.000 0.922 98 L HN 0.188 nan 8.230 nan 0.000 0.443 99 K N 0.372 120.675 120.400 -0.161 0.000 2.026 99 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 99 K C 1.960 178.513 176.600 -0.078 0.000 1.048 99 K CA 1.539 57.752 56.287 -0.124 0.000 0.929 99 K CB -0.060 32.375 32.500 -0.108 0.000 0.713 99 K HN 0.332 nan 8.250 nan 0.000 0.439 100 E N 0.651 120.817 120.200 -0.058 0.000 2.118 100 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 100 E C 2.009 178.597 176.600 -0.021 0.000 0.992 100 E CA 1.022 57.402 56.400 -0.032 0.000 0.804 100 E CB -0.125 29.564 29.700 -0.019 0.000 0.741 100 E HN 0.298 nan 8.360 nan 0.000 0.458 101 I N 0.890 121.448 120.570 -0.020 0.000 2.286 101 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 101 I C 2.207 178.325 176.117 0.002 0.000 1.115 101 I CA 1.045 62.348 61.300 0.005 0.000 1.392 101 I CB -0.204 37.809 38.000 0.021 0.000 1.065 101 I HN 0.101 nan 8.210 nan 0.000 0.418 102 T N 0.158 114.694 114.554 -0.029 0.000 2.915 102 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 102 T C 1.337 176.029 174.700 -0.012 0.000 1.071 102 T CA 1.028 63.111 62.100 -0.028 0.000 1.132 102 T CB -0.227 68.599 68.868 -0.070 0.000 0.878 102 T HN 0.442 nan 8.240 nan 0.000 0.479 103 E N 0.445 120.635 120.200 -0.016 0.000 2.445 103 E HA 0.300 4.650 4.350 -0.000 0.000 0.189 103 E C 1.403 178.006 176.600 0.004 0.000 1.069 103 E CA 0.036 56.431 56.400 -0.009 0.000 0.871 103 E CB -0.021 29.669 29.700 -0.017 0.000 0.991 103 E HN 0.465 nan 8.360 nan 0.000 0.481 104 G N 2.232 111.041 108.800 0.014 0.000 2.155 104 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.257 104 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.257 104 G C 0.021 174.933 174.900 0.020 0.000 0.983 104 G CA 0.348 45.463 45.100 0.026 0.000 0.676 104 G HN 0.223 nan 8.290 nan 0.000 0.528 105 K N 0.806 121.210 120.400 0.006 0.000 2.174 105 K HA 0.492 4.812 4.320 -0.000 0.000 0.275 105 K C 0.684 177.273 176.600 -0.018 0.000 1.015 105 K CA -0.322 55.961 56.287 -0.007 0.000 0.933 105 K CB 0.923 33.415 32.500 -0.013 0.000 1.025 105 K HN 0.082 nan 8.250 nan 0.000 0.463 106 T N 1.476 115.997 114.554 -0.056 0.000 2.900 106 T HA 0.240 4.590 4.350 -0.000 0.000 0.307 106 T C -0.035 174.613 174.700 -0.086 0.000 1.065 106 T CA -0.531 61.497 62.100 -0.121 0.000 1.105 106 T CB 0.547 69.241 68.868 -0.290 0.000 0.979 106 T HN 0.462 nan 8.240 nan 0.000 0.544 107 V N 0.622 120.494 119.914 -0.071 0.000 3.159 107 V HA 0.756 4.876 4.120 -0.000 0.000 0.308 107 V C -1.299 174.785 176.094 -0.016 0.000 1.190 107 V CA -1.261 61.027 62.300 -0.021 0.000 1.037 107 V CB 2.245 34.089 31.823 0.034 0.000 1.060 107 V HN 0.554 nan 8.190 nan 0.000 0.437 108 Q N 1.476 121.281 119.800 0.008 0.000 2.372 108 Q HA 0.699 5.039 4.340 -0.000 0.000 0.259 108 Q C -1.178 174.841 176.000 0.031 0.000 0.993 108 Q CA -0.244 55.563 55.803 0.007 0.000 0.854 108 Q CB 1.171 29.908 28.738 -0.003 0.000 1.231 108 Q HN 0.759 nan 8.270 nan 0.000 0.462 109 I N 6.992 127.572 120.570 0.016 0.000 2.365 109 I HA 0.346 4.516 4.170 -0.000 0.000 0.291 109 I C -1.974 174.066 176.117 -0.129 0.000 1.004 109 I CA -2.131 59.138 61.300 -0.052 0.000 1.311 109 I CB 1.023 39.003 38.000 -0.034 0.000 1.401 109 I HN 0.538 nan 8.210 nan 0.000 0.491 110 P HA 0.097 nan 4.420 nan 0.000 0.272 110 P C -0.840 176.381 177.300 -0.131 0.000 1.240 110 P CA -0.159 62.854 63.100 -0.145 0.000 0.791 110 P CB 0.880 32.507 31.700 -0.122 0.000 0.978 111 V N 2.378 122.254 119.914 -0.063 0.000 2.349 111 V HA 0.154 4.274 4.120 -0.000 0.000 0.284 111 V C -0.134 175.949 176.094 -0.020 0.000 1.014 111 V CA -0.638 61.641 62.300 -0.034 0.000 0.826 111 V CB 0.256 32.060 31.823 -0.032 0.000 1.009 111 V HN 0.434 nan 8.190 nan 0.000 0.431 112 Y N 3.139 123.350 120.300 -0.148 0.000 2.397 112 Y HA 0.347 4.897 4.550 -0.000 0.000 0.335 112 Y C 0.314 176.064 175.900 -0.251 0.000 1.213 112 Y CA -0.049 57.913 58.100 -0.229 0.000 1.391 112 Y CB 1.119 39.386 38.460 -0.320 0.000 1.293 112 Y HN 0.693 nan 8.280 nan 0.000 0.557 113 D N 4.007 123.961 120.400 -0.743 0.000 2.454 113 D HA 0.199 4.839 4.640 -0.000 0.000 0.247 113 D C -0.120 175.776 176.300 -0.673 0.000 1.129 113 D CA -0.215 53.495 54.000 -0.483 0.000 0.877 113 D CB 0.243 40.828 40.800 -0.359 0.000 1.082 113 D HN 0.448 nan 8.370 nan 0.000 0.537 114 F N 1.798 121.560 119.950 -0.314 0.000 2.293 114 F HA -0.109 4.418 4.527 0.000 0.000 0.300 114 F C 2.297 177.641 175.800 -0.761 0.000 1.086 114 F CA 0.463 58.194 58.000 -0.449 0.000 1.375 114 F CB -0.087 38.781 39.000 -0.220 0.000 1.045 114 F HN 0.333 nan 8.300 nan 0.000 0.516 115 V N -0.503 119.252 119.914 -0.264 0.000 2.490 115 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 115 V C 2.076 178.012 176.094 -0.264 0.000 1.061 115 V CA 2.206 64.375 62.300 -0.219 0.000 1.064 115 V CB -0.801 30.952 31.823 -0.117 0.000 0.670 115 V HN 0.495 nan 8.190 nan 0.000 0.461 116 S N -3.112 112.393 115.700 -0.325 0.000 2.526 116 S HA 0.068 4.538 4.470 -0.000 0.000 0.220 116 S C 0.702 175.179 174.600 -0.205 0.000 1.017 116 S CA -0.097 57.971 58.200 -0.220 0.000 0.930 116 S CB 0.022 63.109 63.200 -0.188 0.000 0.856 116 S HN 0.616 nan 8.310 nan 0.000 0.497 117 H N 2.072 120.970 119.070 -0.287 0.000 2.770 117 H HA -0.128 4.428 4.556 -0.000 0.000 0.309 117 H C 0.269 175.346 175.328 -0.419 0.000 1.206 117 H CA 1.070 56.918 56.048 -0.333 0.000 1.147 117 H CB -2.178 27.544 29.762 -0.068 0.000 1.422 117 H HN 0.808 nan 8.280 nan 0.000 0.420 118 S N -1.119 114.229 115.700 -0.587 0.000 2.776 118 S HA 0.768 5.238 4.470 -0.000 0.000 0.292 118 S C -0.097 174.201 174.600 -0.503 0.000 1.187 118 S CA -1.292 56.688 58.200 -0.368 0.000 0.834 118 S CB 2.842 65.928 63.200 -0.189 0.000 1.199 118 S HN 0.257 nan 8.310 nan 0.000 0.514 119 R N 0.661 121.023 120.500 -0.230 0.000 2.349 119 R HA 0.459 4.799 4.340 -0.000 0.000 0.299 119 R C -0.304 175.909 176.300 -0.146 0.000 1.027 119 R CA -0.692 55.305 56.100 -0.171 0.000 0.958 119 R CB 1.079 31.354 30.300 -0.042 0.000 1.047 119 R HN 0.647 nan 8.270 nan 0.000 0.468 120 K N 1.907 122.224 120.400 -0.138 0.000 2.326 120 K HA 0.004 4.324 4.320 -0.000 0.000 0.275 120 K C 1.365 177.926 176.600 -0.065 0.000 1.018 120 K CA 0.552 56.777 56.287 -0.103 0.000 0.962 120 K CB 1.054 33.499 32.500 -0.091 0.000 0.953 120 K HN 0.722 nan 8.250 nan 0.000 0.475 121 E N 3.881 124.048 120.200 -0.054 0.000 2.114 121 E HA -0.229 4.121 4.350 -0.000 0.000 0.199 121 E C 0.444 177.026 176.600 -0.029 0.000 1.008 121 E CA 2.110 58.488 56.400 -0.037 0.000 0.810 121 E CB -0.881 28.800 29.700 -0.032 0.000 0.739 121 E HN 0.837 nan 8.360 nan 0.000 0.456 122 E N 0.233 120.416 120.200 -0.029 0.000 2.404 122 E HA 0.331 4.681 4.350 -0.000 0.000 0.261 122 E C 0.110 176.697 176.600 -0.022 0.000 1.074 122 E CA 0.201 56.589 56.400 -0.020 0.000 0.917 122 E CB 0.857 30.547 29.700 -0.017 0.000 0.965 122 E HN 0.374 nan 8.360 nan 0.000 0.433 123 T N -1.430 113.115 114.554 -0.014 0.000 2.900 123 T HA 0.401 4.751 4.350 -0.000 0.000 0.303 123 T C -0.553 174.144 174.700 -0.004 0.000 1.142 123 T CA -1.015 61.075 62.100 -0.017 0.000 1.007 123 T CB 1.317 70.175 68.868 -0.017 0.000 1.156 123 T HN 0.298 nan 8.240 nan 0.000 0.490 124 V N 2.300 122.212 119.914 -0.004 0.000 2.432 124 V HA 0.418 4.538 4.120 -0.000 0.000 0.275 124 V C 0.574 176.684 176.094 0.028 0.000 1.043 124 V CA -0.363 61.949 62.300 0.019 0.000 0.925 124 V CB 1.220 33.056 31.823 0.022 0.000 0.985 124 V HN 1.104 nan 8.190 nan 0.000 0.466 125 T N 5.216 119.799 114.554 0.047 0.000 2.743 125 T HA 0.459 4.809 4.350 -0.000 0.000 0.293 125 T C -0.199 174.553 174.700 0.088 0.000 0.945 125 T CA -0.240 61.873 62.100 0.023 0.000 1.030 125 T CB 1.058 69.936 68.868 0.017 0.000 0.912 125 T HN 0.696 nan 8.240 nan 0.000 0.483 126 V N 2.588 122.527 119.914 0.043 0.000 2.407 126 V HA 0.627 4.747 4.120 -0.000 0.000 0.291 126 V C -1.115 175.029 176.094 0.084 0.000 1.018 126 V CA -1.136 61.245 62.300 0.136 0.000 0.842 126 V CB 0.313 32.213 31.823 0.128 0.000 0.996 126 V HN 0.658 nan 8.190 nan 0.000 0.426 127 Y N 4.104 124.433 120.300 0.048 0.000 2.300 127 Y HA 0.517 5.067 4.550 0.000 0.000 0.328 127 Y C -1.876 174.054 175.900 0.049 0.000 1.270 127 Y CA -2.124 56.002 58.100 0.043 0.000 1.352 127 Y CB 0.300 38.781 38.460 0.035 0.000 1.286 127 Y HN 0.498 nan 8.280 nan 0.000 0.536 128 P HA 0.061 nan 4.420 nan 0.000 0.255 128 P C -1.038 176.340 177.300 0.130 0.000 1.173 128 P CA 0.461 63.636 63.100 0.125 0.000 0.780 128 P CB 0.042 31.802 31.700 0.099 0.000 0.758 129 A N 3.390 126.283 122.820 0.121 0.000 2.306 129 A HA 0.303 4.623 4.320 -0.000 0.000 0.330 129 A C 1.093 178.741 177.584 0.107 0.000 1.146 129 A CA -0.551 51.553 52.037 0.112 0.000 0.827 129 A CB 0.664 19.735 19.000 0.118 0.000 1.178 129 A HN 0.409 nan 8.150 nan 0.000 0.490 130 D N -0.236 120.221 120.400 0.095 0.000 2.224 130 D HA 0.036 4.676 4.640 -0.000 0.000 0.205 130 D C -0.028 176.360 176.300 0.147 0.000 0.965 130 D CA 1.487 55.546 54.000 0.098 0.000 0.852 130 D CB 0.233 41.069 40.800 0.060 0.000 0.947 130 D HN 0.179 nan 8.370 nan 0.000 0.494 131 V N 1.166 121.171 119.914 0.151 0.000 2.623 131 V HA 0.261 4.381 4.120 -0.000 0.000 0.304 131 V C -0.321 175.882 176.094 0.182 0.000 1.054 131 V CA -0.782 61.643 62.300 0.208 0.000 0.882 131 V CB 2.880 34.822 31.823 0.197 0.000 1.002 131 V HN -0.299 nan 8.190 nan 0.000 0.424 132 V N 6.049 126.082 119.914 0.198 0.000 2.448 132 V HA 0.510 4.630 4.120 -0.000 0.000 0.295 132 V C -0.362 175.856 176.094 0.207 0.000 1.025 132 V CA -0.516 61.897 62.300 0.189 0.000 0.859 132 V CB 1.926 33.861 31.823 0.187 0.000 0.988 132 V HN 0.657 nan 8.190 nan 0.000 0.431 133 L N 5.348 126.680 121.223 0.182 0.000 2.276 133 L HA 0.485 4.825 4.340 -0.000 0.000 0.286 133 L C -0.801 176.173 176.870 0.173 0.000 1.024 133 L CA -0.273 54.659 54.840 0.152 0.000 0.826 133 L CB 1.075 43.190 42.059 0.093 0.000 1.211 133 L HN 0.550 nan 8.230 nan 0.000 0.422 134 F N 4.441 124.415 119.950 0.040 0.000 2.371 134 F HA 0.303 4.830 4.527 0.000 0.000 0.363 134 F C 0.322 176.059 175.800 -0.104 0.000 1.122 134 F CA -0.271 57.748 58.000 0.032 0.000 1.129 134 F CB 0.768 39.877 39.000 0.183 0.000 1.173 134 F HN 0.394 nan 8.300 nan 0.000 0.489 135 E N 4.705 124.531 120.200 -0.622 0.000 2.171 135 E HA 0.660 5.010 4.350 -0.000 0.000 0.271 135 E C -0.939 175.266 176.600 -0.659 0.000 0.916 135 E CA -0.632 55.457 56.400 -0.518 0.000 0.774 135 E CB 1.646 31.174 29.700 -0.288 0.000 1.128 135 E HN 0.883 nan 8.360 nan 0.000 0.403 136 G N 3.187 111.668 108.800 -0.532 0.000 2.556 136 G HA2 0.177 4.137 3.960 -0.000 0.000 0.294 136 G HA3 0.177 4.137 3.960 -0.000 0.000 0.294 136 G C 0.650 175.320 174.900 -0.383 0.000 1.516 136 G CA -0.313 44.518 45.100 -0.449 0.000 0.824 136 G HN 0.545 nan 8.290 nan 0.000 0.535 137 I N -1.499 118.899 120.570 -0.286 0.000 2.756 137 I HA 0.217 4.387 4.170 -0.000 0.000 0.262 137 I C 0.657 176.646 176.117 -0.213 0.000 1.225 137 I CA 1.076 62.262 61.300 -0.189 0.000 1.472 137 I CB -0.129 37.850 38.000 -0.035 0.000 1.094 137 I HN 0.210 nan 8.210 nan 0.000 0.454 138 L N 0.938 121.966 121.223 -0.325 0.000 3.347 138 L HA 0.455 4.795 4.340 -0.000 0.000 0.306 138 L C 1.923 178.720 176.870 -0.122 0.000 1.301 138 L CA -0.096 54.612 54.840 -0.219 0.000 0.985 138 L CB 0.660 42.491 42.059 -0.380 0.000 1.400 138 L HN 0.115 nan 8.230 nan 0.000 0.601 139 A N -0.040 122.644 122.820 -0.227 0.000 2.067 139 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 139 A C 1.342 179.075 177.584 0.249 0.000 1.158 139 A CA 1.415 53.437 52.037 -0.024 0.000 0.661 139 A CB -0.277 18.537 19.000 -0.310 0.000 0.801 139 A HN 0.384 nan 8.150 nan 0.000 0.452 140 F N -2.944 117.115 119.950 0.183 0.000 2.639 140 F HA 0.259 4.786 4.527 -0.000 0.000 0.302 140 F C 1.307 177.157 175.800 0.085 0.000 1.097 140 F CA -1.463 56.630 58.000 0.155 0.000 1.294 140 F CB -1.076 38.044 39.000 0.200 0.000 1.027 140 F HN 0.348 nan 8.300 nan 0.000 0.550 141 Y N 1.599 121.984 120.300 0.142 0.000 2.109 141 Y HA 0.147 4.697 4.550 -0.000 0.000 0.285 141 Y C 1.790 177.693 175.900 0.004 0.000 1.131 141 Y CA 0.909 59.049 58.100 0.066 0.000 1.121 141 Y CB -0.550 37.912 38.460 0.004 0.000 0.987 141 Y HN 0.011 nan 8.280 nan 0.000 0.495 142 S N 1.162 116.859 115.700 -0.004 0.000 2.474 142 S HA 0.104 4.574 4.470 -0.000 0.000 0.276 142 S C 1.145 175.655 174.600 -0.151 0.000 1.227 142 S CA -0.160 57.973 58.200 -0.112 0.000 1.050 142 S CB 0.279 63.467 63.200 -0.021 0.000 0.939 142 S HN 0.579 nan 8.310 nan 0.000 0.490 143 Q N 1.792 121.466 119.800 -0.209 0.000 2.152 143 Q HA -0.235 4.105 4.340 -0.000 0.000 0.206 143 Q C 1.314 177.206 176.000 -0.180 0.000 0.985 143 Q CA 2.351 58.024 55.803 -0.218 0.000 0.863 143 Q CB -0.068 28.555 28.738 -0.192 0.000 0.904 143 Q HN 0.928 nan 8.270 nan 0.000 0.422 144 E N -0.695 119.411 120.200 -0.157 0.000 2.051 144 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 144 E C 2.036 178.498 176.600 -0.230 0.000 0.991 144 E CA 1.627 57.927 56.400 -0.167 0.000 0.799 144 E CB 0.063 29.680 29.700 -0.138 0.000 0.748 144 E HN 0.205 nan 8.360 nan 0.000 0.449 145 V N 1.013 120.792 119.914 -0.226 0.000 2.295 145 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 145 V C 2.403 178.232 176.094 -0.441 0.000 1.049 145 V CA 1.905 64.000 62.300 -0.343 0.000 1.024 145 V CB -0.553 31.151 31.823 -0.199 0.000 0.648 145 V HN 0.225 nan 8.190 nan 0.000 0.447 146 R N 0.342 120.757 120.500 -0.142 0.000 2.113 146 R HA -0.229 4.111 4.340 -0.000 0.000 0.244 146 R C 1.823 178.033 176.300 -0.150 0.000 1.142 146 R CA 2.220 58.325 56.100 0.008 0.000 0.953 146 R CB -0.449 29.788 30.300 -0.104 0.000 0.860 146 R HN 0.533 nan 8.270 nan 0.000 0.438 147 D N 0.279 120.545 120.400 -0.224 0.000 2.378 147 D HA -0.080 4.560 4.640 -0.000 0.000 0.227 147 D C 1.478 177.624 176.300 -0.256 0.000 1.012 147 D CA 0.619 54.500 54.000 -0.198 0.000 0.905 147 D CB 0.112 40.814 40.800 -0.164 0.000 0.895 147 D HN 0.357 nan 8.370 nan 0.000 0.532 148 L N -0.546 120.405 121.223 -0.453 0.000 2.529 148 L HA 0.095 4.435 4.340 -0.000 0.000 0.223 148 L C 0.186 176.785 176.870 -0.451 0.000 1.113 148 L CA -0.045 54.510 54.840 -0.474 0.000 0.861 148 L CB 0.073 41.780 42.059 -0.587 0.000 1.012 148 L HN -0.161 nan 8.230 nan 0.000 0.461 149 F N 0.261 120.135 119.950 -0.127 0.000 2.427 149 F HA 0.155 4.682 4.527 0.000 0.000 0.352 149 F C 1.476 177.156 175.800 -0.200 0.000 1.100 149 F CA -0.367 57.548 58.000 -0.141 0.000 1.191 149 F CB 0.603 39.571 39.000 -0.055 0.000 1.128 149 F HN -0.076 nan 8.300 nan 0.000 0.533 150 Q N 2.409 122.116 119.800 -0.155 0.000 2.392 150 Q HA 0.182 4.522 4.340 -0.000 0.000 0.203 150 Q C 0.020 175.930 176.000 -0.149 0.000 0.917 150 Q CA 0.460 56.097 55.803 -0.276 0.000 0.939 150 Q CB 0.698 28.996 28.738 -0.733 0.000 1.063 150 Q HN 0.686 nan 8.270 nan 0.000 0.516 151 M N 0.568 120.115 119.600 -0.089 0.000 2.294 151 M HA 0.308 4.788 4.480 -0.000 0.000 0.280 151 M C -2.119 174.182 176.300 0.002 0.000 1.085 151 M CA -0.336 54.971 55.300 0.012 0.000 0.969 151 M CB 1.868 34.538 32.600 0.116 0.000 1.770 151 M HN -0.276 nan 8.290 nan 0.000 0.485 152 K N 5.710 126.084 120.400 -0.042 0.000 2.358 152 K HA 0.674 4.994 4.320 -0.000 0.000 0.260 152 K C -1.510 175.116 176.600 0.044 0.000 0.956 152 K CA -0.550 55.666 56.287 -0.118 0.000 0.834 152 K CB 1.965 34.126 32.500 -0.565 0.000 1.102 152 K HN 0.636 nan 8.250 nan 0.000 0.431 153 L N 3.135 124.500 121.223 0.237 0.000 2.334 153 L HA 0.571 4.911 4.340 -0.000 0.000 0.276 153 L C -0.772 176.333 176.870 0.392 0.000 1.014 153 L CA -1.032 53.950 54.840 0.238 0.000 0.815 153 L CB 0.918 43.053 42.059 0.127 0.000 1.268 153 L HN 0.500 nan 8.230 nan 0.000 0.428 154 F N 2.639 122.709 119.950 0.200 0.000 2.499 154 F HA 0.480 5.007 4.527 -0.000 0.000 0.333 154 F C -0.480 175.382 175.800 0.102 0.000 1.138 154 F CA -0.712 57.402 58.000 0.190 0.000 0.945 154 F CB 1.472 40.610 39.000 0.230 0.000 1.181 154 F HN 0.035 nan 8.300 nan 0.000 0.435 155 V N 5.344 125.113 119.914 -0.241 0.000 2.372 155 V HA 0.110 4.230 4.120 -0.000 0.000 0.261 155 V C -0.469 175.594 176.094 -0.051 0.000 1.055 155 V CA -0.226 62.019 62.300 -0.091 0.000 0.930 155 V CB 0.627 32.368 31.823 -0.137 0.000 1.031 155 V HN 0.641 nan 8.190 nan 0.000 0.479 156 D N 4.014 124.579 120.400 0.276 0.000 2.280 156 D HA 0.530 5.170 4.640 -0.000 0.000 0.236 156 D C -0.275 176.150 176.300 0.209 0.000 1.082 156 D CA 0.097 54.348 54.000 0.418 0.000 0.834 156 D CB 1.280 42.368 40.800 0.481 0.000 1.100 156 D HN 0.525 nan 8.370 nan 0.000 0.486 157 T N 2.901 117.561 114.554 0.177 0.000 2.909 157 T HA 0.266 4.616 4.350 -0.000 0.000 0.299 157 T C -1.020 173.728 174.700 0.080 0.000 1.073 157 T CA -0.936 61.218 62.100 0.089 0.000 0.999 157 T CB 1.318 70.205 68.868 0.032 0.000 1.098 157 T HN 0.241 nan 8.240 nan 0.000 0.477 158 D N 1.533 121.963 120.400 0.050 0.000 2.455 158 D HA 0.239 4.879 4.640 -0.000 0.000 0.241 158 D C 1.356 177.652 176.300 -0.006 0.000 1.138 158 D CA -0.058 53.965 54.000 0.038 0.000 0.877 158 D CB 1.095 41.911 40.800 0.027 0.000 1.187 158 D HN 0.639 nan 8.370 nan 0.000 0.451 159 A N 3.359 126.178 122.820 -0.001 0.000 1.958 159 A HA -0.277 4.043 4.320 -0.000 0.000 0.221 159 A C 1.756 179.307 177.584 -0.054 0.000 1.178 159 A CA 1.673 53.687 52.037 -0.037 0.000 0.642 159 A CB -0.226 18.797 19.000 0.039 0.000 0.816 159 A HN 0.555 nan 8.150 nan 0.000 0.453 160 D N -0.654 119.727 120.400 -0.032 0.000 2.137 160 D HA -0.120 4.520 4.640 -0.000 0.000 0.193 160 D C 2.153 178.410 176.300 -0.070 0.000 0.993 160 D CA 2.211 56.182 54.000 -0.047 0.000 0.846 160 D CB -0.735 40.052 40.800 -0.022 0.000 0.990 160 D HN 0.390 nan 8.370 nan 0.000 0.448 161 T N 0.497 115.022 114.554 -0.048 0.000 2.699 161 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 161 T C 2.066 176.724 174.700 -0.069 0.000 1.036 161 T CA 1.499 63.570 62.100 -0.048 0.000 1.147 161 T CB -0.171 68.681 68.868 -0.027 0.000 0.862 161 T HN 0.096 nan 8.240 nan 0.000 0.446 162 R N 0.311 120.762 120.500 -0.080 0.000 2.080 162 R HA 0.024 4.364 4.340 -0.000 0.000 0.236 162 R C 2.471 178.692 176.300 -0.133 0.000 1.137 162 R CA 1.157 57.197 56.100 -0.100 0.000 0.943 162 R CB -0.582 29.640 30.300 -0.131 0.000 0.846 162 R HN 0.309 nan 8.270 nan 0.000 0.431 163 L N 0.107 121.209 121.223 -0.202 0.000 2.083 163 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 163 L C 2.304 179.041 176.870 -0.221 0.000 1.083 163 L CA 1.975 56.611 54.840 -0.340 0.000 0.752 163 L CB -0.514 41.228 42.059 -0.528 0.000 0.899 163 L HN 0.354 nan 8.230 nan 0.000 0.433 164 S N -0.164 115.445 115.700 -0.153 0.000 2.356 164 S HA -0.231 4.239 4.470 -0.000 0.000 0.223 164 S C 2.018 176.569 174.600 -0.083 0.000 1.032 164 S CA 1.279 59.416 58.200 -0.105 0.000 1.005 164 S CB -0.132 63.022 63.200 -0.077 0.000 0.867 164 S HN 0.460 nan 8.310 nan 0.000 0.449 165 R N 0.441 120.896 120.500 -0.075 0.000 2.081 165 R HA -0.005 4.335 4.340 -0.000 0.000 0.235 165 R C 2.795 179.062 176.300 -0.055 0.000 1.131 165 R CA 1.483 57.549 56.100 -0.056 0.000 0.960 165 R CB -0.425 29.846 30.300 -0.049 0.000 0.856 165 R HN 0.433 nan 8.270 nan 0.000 0.436 166 R N 0.863 121.323 120.500 -0.068 0.000 2.083 166 R HA -0.141 4.199 4.340 -0.000 0.000 0.237 166 R C 2.091 178.363 176.300 -0.048 0.000 1.137 166 R CA 1.616 57.686 56.100 -0.051 0.000 0.951 166 R CB -0.238 30.031 30.300 -0.051 0.000 0.851 166 R HN 0.067 nan 8.270 nan 0.000 0.434 167 V N 1.124 120.995 119.914 -0.073 0.000 2.295 167 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 167 V C 2.314 178.384 176.094 -0.040 0.000 1.049 167 V CA 1.347 63.612 62.300 -0.058 0.000 1.024 167 V CB -0.453 31.324 31.823 -0.077 0.000 0.648 167 V HN 0.288 nan 8.190 nan 0.000 0.447 168 L N 0.462 121.659 121.223 -0.042 0.000 2.079 168 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 168 L C 2.874 179.728 176.870 -0.027 0.000 1.081 168 L CA 2.631 57.452 54.840 -0.032 0.000 0.752 168 L CB -1.369 40.670 42.059 -0.033 0.000 0.896 168 L HN 0.423 nan 8.230 nan 0.000 0.433 169 R N -0.646 119.837 120.500 -0.028 0.000 2.057 169 R HA -0.128 4.212 4.340 -0.000 0.000 0.229 169 R C 2.018 178.304 176.300 -0.023 0.000 1.136 169 R CA 1.691 57.776 56.100 -0.025 0.000 0.952 169 R CB -1.612 28.673 30.300 -0.025 0.000 0.848 169 R HN 0.353 nan 8.270 nan 0.000 0.430 170 D N 0.315 120.702 120.400 -0.022 0.000 2.158 170 D HA -0.085 4.555 4.640 -0.000 0.000 0.197 170 D C 1.810 178.099 176.300 -0.017 0.000 0.995 170 D CA 1.373 55.362 54.000 -0.018 0.000 0.846 170 D CB -0.047 40.748 40.800 -0.008 0.000 0.941 170 D HN 0.526 nan 8.370 nan 0.000 0.456 171 I N -0.277 120.283 120.570 -0.017 0.000 2.296 171 I HA -0.165 4.005 4.170 -0.000 0.000 0.242 171 I C 2.205 178.313 176.117 -0.015 0.000 1.087 171 I CA 0.574 61.865 61.300 -0.014 0.000 1.393 171 I CB 0.031 38.022 38.000 -0.014 0.000 1.093 171 I HN -0.119 nan 8.210 nan 0.000 0.421 172 S N 0.110 115.800 115.700 -0.017 0.000 2.383 172 S HA -0.133 4.337 4.470 -0.000 0.000 0.227 172 S C 1.781 176.372 174.600 -0.016 0.000 1.026 172 S CA 1.232 59.423 58.200 -0.015 0.000 0.981 172 S CB -0.124 63.067 63.200 -0.016 0.000 0.818 172 S HN 0.418 nan 8.310 nan 0.000 0.472 173 E N 0.306 120.495 120.200 -0.018 0.000 2.162 173 E HA 0.080 4.430 4.350 -0.000 0.000 0.193 173 E C 2.537 179.124 176.600 -0.023 0.000 0.953 173 E CA 0.669 57.057 56.400 -0.020 0.000 0.849 173 E CB -0.065 29.622 29.700 -0.022 0.000 0.810 173 E HN 0.394 nan 8.360 nan 0.000 0.470 174 R N 0.755 121.239 120.500 -0.026 0.000 2.254 174 R HA 0.162 4.502 4.340 -0.000 0.000 0.195 174 R C 1.518 177.803 176.300 -0.025 0.000 0.957 174 R CA 0.884 56.966 56.100 -0.031 0.000 1.024 174 R CB -0.669 29.607 30.300 -0.040 0.000 0.952 174 R HN 0.269 nan 8.270 nan 0.000 0.484 175 G N 1.520 110.309 108.800 -0.018 0.000 2.272 175 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.280 175 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.280 175 G C 0.103 174.997 174.900 -0.010 0.000 1.067 175 G CA 0.410 45.502 45.100 -0.013 0.000 0.902 175 G HN 0.701 nan 8.290 nan 0.000 0.500 176 R N -0.508 119.987 120.500 -0.009 0.000 2.546 176 R HA 0.501 4.841 4.340 -0.000 0.000 0.266 176 R C -0.088 176.214 176.300 0.003 0.000 1.086 176 R CA -0.489 55.610 56.100 -0.002 0.000 1.160 176 R CB 0.595 30.895 30.300 0.000 0.000 1.138 176 R HN 0.317 nan 8.270 nan 0.000 0.567 177 D N 0.640 121.045 120.400 0.009 0.000 2.264 177 D HA 0.004 4.644 4.640 -0.000 0.000 0.250 177 D C 0.909 177.218 176.300 0.015 0.000 1.113 177 D CA -0.434 53.573 54.000 0.012 0.000 0.871 177 D CB 1.019 41.829 40.800 0.016 0.000 1.167 177 D HN 0.326 nan 8.370 nan 0.000 0.447 178 L N 4.030 125.259 121.223 0.011 0.000 1.978 178 L HA -0.203 4.137 4.340 -0.000 0.000 0.218 178 L C 1.744 178.627 176.870 0.022 0.000 1.075 178 L CA 1.978 56.824 54.840 0.011 0.000 0.767 178 L CB -0.659 41.402 42.059 0.004 0.000 0.890 178 L HN 0.655 nan 8.230 nan 0.000 0.434 179 E N -1.146 119.069 120.200 0.024 0.000 2.209 179 E HA -0.273 4.077 4.350 -0.000 0.000 0.196 179 E C 2.138 178.769 176.600 0.051 0.000 0.993 179 E CA 1.384 57.804 56.400 0.035 0.000 0.819 179 E CB -0.145 29.573 29.700 0.030 0.000 0.745 179 E HN 0.692 nan 8.360 nan 0.000 0.477 180 Q N 0.107 119.936 119.800 0.049 0.000 2.187 180 Q HA -0.059 4.281 4.340 -0.000 0.000 0.199 180 Q C 2.206 178.255 176.000 0.081 0.000 0.957 180 Q CA 0.638 56.478 55.803 0.063 0.000 0.857 180 Q CB 0.093 28.860 28.738 0.048 0.000 0.929 180 Q HN 0.334 nan 8.270 nan 0.000 0.453 181 I N 0.528 121.138 120.570 0.067 0.000 2.142 181 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 181 I C 2.067 178.264 176.117 0.134 0.000 1.078 181 I CA 1.252 62.602 61.300 0.082 0.000 1.343 181 I CB -0.213 37.813 38.000 0.043 0.000 1.046 181 I HN 0.193 nan 8.210 nan 0.000 0.405 182 L N -0.501 120.785 121.223 0.105 0.000 2.109 182 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 182 L C 2.720 179.697 176.870 0.177 0.000 1.086 182 L CA 1.014 55.937 54.840 0.139 0.000 0.760 182 L CB -0.603 41.497 42.059 0.067 0.000 0.910 182 L HN 0.220 nan 8.230 nan 0.000 0.437 183 S N -0.300 115.480 115.700 0.133 0.000 2.348 183 S HA -0.247 4.223 4.470 -0.000 0.000 0.221 183 S C 2.008 176.712 174.600 0.174 0.000 1.033 183 S CA 1.556 59.832 58.200 0.127 0.000 1.010 183 S CB -0.065 63.198 63.200 0.105 0.000 0.891 183 S HN 0.431 nan 8.310 nan 0.000 0.442 184 Q N -1.153 118.774 119.800 0.211 0.000 2.124 184 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 184 Q C 1.935 178.100 176.000 0.276 0.000 0.977 184 Q CA 1.776 57.760 55.803 0.302 0.000 0.850 184 Q CB -0.335 28.529 28.738 0.211 0.000 0.901 184 Q HN 0.771 nan 8.270 nan 0.000 0.429 185 Y N 1.158 121.539 120.300 0.135 0.000 2.128 185 Y HA -0.278 4.272 4.550 0.000 0.000 0.284 185 Y C 1.853 177.807 175.900 0.091 0.000 1.154 185 Y CA 1.382 59.544 58.100 0.104 0.000 1.149 185 Y CB -0.034 38.459 38.460 0.055 0.000 0.976 185 Y HN 0.056 nan 8.280 nan 0.000 0.505 186 I N -0.572 120.057 120.570 0.098 0.000 2.252 186 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 186 I C 2.187 178.245 176.117 -0.098 0.000 1.102 186 I CA 1.888 63.192 61.300 0.008 0.000 1.385 186 I CB -1.760 36.287 38.000 0.078 0.000 1.064 186 I HN 0.252 nan 8.210 nan 0.000 0.414 187 T N 0.535 115.038 114.554 -0.085 0.000 2.851 187 T HA -0.016 4.334 4.350 -0.000 0.000 0.262 187 T C 1.565 175.949 174.700 -0.527 0.000 1.043 187 T CA 1.412 63.321 62.100 -0.318 0.000 1.140 187 T CB -0.080 68.559 68.868 -0.380 0.000 0.872 187 T HN 0.142 nan 8.240 nan 0.000 0.446 188 F N -0.372 119.546 119.950 -0.054 0.000 2.537 188 F HA 0.275 4.802 4.527 -0.000 0.000 0.275 188 F C 2.235 178.008 175.800 -0.044 0.000 0.947 188 F CA -0.215 57.765 58.000 -0.033 0.000 1.238 188 F CB -0.658 38.332 39.000 -0.015 0.000 1.071 188 F HN -0.174 nan 8.300 nan 0.000 0.749 189 V N 1.372 121.345 119.914 0.099 0.000 2.220 189 V HA -0.352 3.768 4.120 -0.000 0.000 0.246 189 V C 2.440 178.462 176.094 -0.121 0.000 1.049 189 V CA 2.476 64.768 62.300 -0.013 0.000 1.003 189 V CB -0.798 30.978 31.823 -0.079 0.000 0.634 189 V HN 0.284 nan 8.190 nan 0.000 0.444 190 K N 0.532 120.636 120.400 -0.494 0.000 2.020 190 K HA -0.220 4.100 4.320 -0.000 0.000 0.212 190 K C -0.021 176.553 176.600 -0.042 0.000 1.050 190 K CA 2.315 58.406 56.287 -0.327 0.000 0.929 190 K CB -1.244 30.964 32.500 -0.486 0.000 0.714 190 K HN 0.406 nan 8.250 nan 0.000 0.443 191 P HA -0.114 nan 4.420 nan 0.000 0.216 191 P C 0.942 178.240 177.300 -0.002 0.000 1.153 191 P CA 1.921 64.997 63.100 -0.040 0.000 0.848 191 P CB -0.064 31.597 31.700 -0.065 0.000 0.787 192 A N -1.310 121.584 122.820 0.124 0.000 1.933 192 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 192 A C 2.105 179.835 177.584 0.243 0.000 1.175 192 A CA 1.365 53.575 52.037 0.289 0.000 0.628 192 A CB -1.798 17.426 19.000 0.373 0.000 0.814 192 A HN 0.163 nan 8.150 nan 0.000 0.444 193 F N 0.698 120.688 119.950 0.066 0.000 2.084 193 F HA -0.087 4.440 4.527 -0.000 0.000 0.296 193 F C 2.152 177.971 175.800 0.032 0.000 1.111 193 F CA 2.106 60.150 58.000 0.074 0.000 1.224 193 F CB -0.322 38.719 39.000 0.068 0.000 0.991 193 F HN 0.315 nan 8.300 nan 0.000 0.471 194 E N -0.265 119.958 120.200 0.038 0.000 2.153 194 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 194 E C 2.097 178.559 176.600 -0.231 0.000 0.988 194 E CA 1.321 57.663 56.400 -0.097 0.000 0.811 194 E CB -0.163 29.550 29.700 0.022 0.000 0.746 194 E HN 0.575 nan 8.360 nan 0.000 0.466 195 E N -0.854 119.131 120.200 -0.358 0.000 2.140 195 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 195 E C 1.110 177.320 176.600 -0.650 0.000 0.973 195 E CA 0.616 56.648 56.400 -0.613 0.000 0.829 195 E CB 0.272 29.369 29.700 -1.004 0.000 0.781 195 E HN 0.177 nan 8.360 nan 0.000 0.466 196 F N -1.148 118.766 119.950 -0.059 0.000 2.592 196 F HA 0.108 4.635 4.527 0.000 0.000 0.280 196 F C 2.174 177.962 175.800 -0.022 0.000 1.083 196 F CA -0.233 57.743 58.000 -0.041 0.000 1.365 196 F CB -0.704 38.127 39.000 -0.281 0.000 1.100 196 F HN 0.159 nan 8.300 nan 0.000 0.633 197 C N 0.806 120.098 119.300 -0.013 0.000 2.961 197 C HA 0.042 4.502 4.460 -0.000 0.000 0.287 197 C C 2.702 177.603 174.990 -0.148 0.000 1.310 197 C CA 0.405 59.368 59.018 -0.092 0.000 1.709 197 C CB -1.102 26.510 27.740 -0.214 0.000 2.163 197 C HN 0.502 nan 8.230 nan 0.000 0.517 198 L N 1.301 122.179 121.223 -0.574 0.000 2.085 198 L HA -0.154 4.186 4.340 -0.000 0.000 0.218 198 L C -0.642 176.118 176.870 -0.183 0.000 1.080 198 L CA 2.401 57.006 54.840 -0.392 0.000 0.776 198 L CB -1.730 40.059 42.059 -0.450 0.000 0.891 198 L HN 0.343 nan 8.230 nan 0.000 0.437 199 P HA -0.096 nan 4.420 nan 0.000 0.230 199 P C 1.303 178.597 177.300 -0.010 0.000 1.158 199 P CA 1.388 64.447 63.100 -0.069 0.000 0.769 199 P CB -0.139 31.548 31.700 -0.021 0.000 0.807 200 T N -4.095 110.548 114.554 0.147 0.000 3.113 200 T HA 0.047 4.397 4.350 -0.000 0.000 0.256 200 T C 1.703 176.565 174.700 0.270 0.000 1.131 200 T CA 0.256 62.598 62.100 0.404 0.000 1.074 200 T CB -0.433 68.789 68.868 0.590 0.000 0.944 200 T HN 0.051 nan 8.240 nan 0.000 0.516 201 K N 2.286 122.632 120.400 -0.090 0.000 2.103 201 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 201 K C 2.311 178.736 176.600 -0.292 0.000 1.048 201 K CA 1.477 57.475 56.287 -0.482 0.000 0.930 201 K CB -0.176 31.695 32.500 -1.050 0.000 0.716 201 K HN 0.618 nan 8.250 nan 0.000 0.444 202 K N -0.742 119.456 120.400 -0.336 0.000 2.442 202 K HA -0.173 4.147 4.320 -0.000 0.000 0.198 202 K C 0.920 177.301 176.600 -0.366 0.000 1.044 202 K CA 1.274 57.337 56.287 -0.373 0.000 0.948 202 K CB -0.187 32.039 32.500 -0.457 0.000 0.762 202 K HN 0.203 nan 8.250 nan 0.000 0.472 203 Y N 1.542 121.786 120.300 -0.094 0.000 2.523 203 Y HA 0.260 4.810 4.550 0.000 0.000 0.279 203 Y C 1.331 177.075 175.900 -0.260 0.000 1.139 203 Y CA -0.288 57.717 58.100 -0.159 0.000 1.296 203 Y CB -0.132 38.228 38.460 -0.167 0.000 1.045 203 Y HN 0.112 nan 8.280 nan 0.000 0.538 204 A N 0.500 123.278 122.820 -0.070 0.000 2.445 204 A HA 0.085 4.405 4.320 -0.000 0.000 0.242 204 A C 0.886 178.442 177.584 -0.047 0.000 1.075 204 A CA 0.020 52.014 52.037 -0.071 0.000 0.777 204 A CB 0.234 19.321 19.000 0.145 0.000 1.013 204 A HN 0.354 nan 8.150 nan 0.000 0.493 205 D N -0.036 120.342 120.400 -0.036 0.000 2.277 205 D HA 0.128 4.768 4.640 -0.000 0.000 0.209 205 D C -0.109 176.195 176.300 0.006 0.000 0.970 205 D CA 1.174 55.163 54.000 -0.017 0.000 0.874 205 D CB 0.393 41.185 40.800 -0.013 0.000 0.982 205 D HN 0.239 nan 8.370 nan 0.000 0.504 206 V N 1.693 121.628 119.914 0.035 0.000 2.686 206 V HA 0.363 4.483 4.120 -0.000 0.000 0.306 206 V C -0.361 175.794 176.094 0.103 0.000 1.065 206 V CA -0.723 61.607 62.300 0.049 0.000 0.894 206 V CB 2.911 34.755 31.823 0.035 0.000 1.004 206 V HN -0.085 nan 8.190 nan 0.000 0.424 207 I N 5.036 125.664 120.570 0.096 0.000 2.339 207 I HA 0.476 4.646 4.170 -0.000 0.000 0.290 207 I C -0.626 175.565 176.117 0.124 0.000 0.994 207 I CA -0.381 61.009 61.300 0.150 0.000 1.191 207 I CB 1.648 39.715 38.000 0.111 0.000 1.343 207 I HN 0.460 nan 8.210 nan 0.000 0.458 208 I N 9.151 129.808 120.570 0.146 0.000 2.330 208 I HA 0.289 4.459 4.170 -0.000 0.000 0.286 208 I C -2.090 174.088 176.117 0.102 0.000 1.025 208 I CA -1.830 59.528 61.300 0.096 0.000 1.197 208 I CB 1.133 39.174 38.000 0.069 0.000 1.358 208 I HN 0.257 nan 8.210 nan 0.000 0.467 209 P HA 0.289 nan 4.420 nan 0.000 0.276 209 P C 0.081 177.414 177.300 0.054 0.000 1.252 209 P CA -0.059 63.089 63.100 0.079 0.000 0.802 209 P CB 1.243 32.982 31.700 0.064 0.000 1.035 210 R N -0.251 120.279 120.500 0.050 0.000 1.706 210 R HA -0.279 4.061 4.340 -0.000 0.000 0.091 210 R C 1.174 177.484 176.300 0.017 0.000 0.932 210 R CA 2.133 58.250 56.100 0.029 0.000 1.944 210 R CB -2.301 28.013 30.300 0.023 0.000 0.506 210 R HN 0.936 nan 8.270 nan 0.000 0.707 211 G N -2.425 106.385 108.800 0.016 0.000 2.301 211 G HA2 0.165 4.125 3.960 -0.000 0.000 0.194 211 G HA3 0.165 4.125 3.960 -0.000 0.000 0.194 211 G C 0.414 175.315 174.900 0.002 0.000 1.266 211 G CA 0.444 45.546 45.100 0.002 0.000 1.210 211 G HN 0.843 nan 8.290 nan 0.000 0.524 212 A N -0.535 122.282 122.820 -0.005 0.000 2.093 212 A HA 0.006 4.326 4.320 -0.000 0.000 0.222 212 A C 1.710 179.296 177.584 0.002 0.000 1.162 212 A CA 2.787 54.822 52.037 -0.003 0.000 0.655 212 A CB -0.469 18.526 19.000 -0.007 0.000 0.805 212 A HN 0.559 nan 8.150 nan 0.000 0.461 213 D N -0.707 119.695 120.400 0.003 0.000 2.350 213 D HA -0.015 4.625 4.640 -0.000 0.000 0.213 213 D C 0.412 176.717 176.300 0.009 0.000 1.031 213 D CA 0.101 54.104 54.000 0.005 0.000 0.861 213 D CB -0.264 40.538 40.800 0.004 0.000 0.926 213 D HN 0.310 nan 8.370 nan 0.000 0.520 214 N N 1.645 120.353 118.700 0.012 0.000 2.819 214 N HA 0.024 4.764 4.740 -0.000 0.000 0.284 214 N C 1.176 176.696 175.510 0.017 0.000 1.196 214 N CA -0.021 53.039 53.050 0.016 0.000 1.114 214 N CB -0.145 38.355 38.487 0.021 0.000 1.437 214 N HN 0.159 nan 8.380 nan 0.000 0.518 215 L N 0.884 122.116 121.223 0.015 0.000 2.191 215 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 215 L C 2.016 178.897 176.870 0.018 0.000 1.103 215 L CA 0.629 55.478 54.840 0.016 0.000 0.769 215 L CB -0.226 41.841 42.059 0.013 0.000 0.908 215 L HN 0.231 nan 8.230 nan 0.000 0.438 216 V N 0.291 120.216 119.914 0.018 0.000 2.343 216 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 216 V C 2.777 178.884 176.094 0.022 0.000 1.051 216 V CA 1.911 64.222 62.300 0.019 0.000 1.036 216 V CB -0.780 31.053 31.823 0.017 0.000 0.654 216 V HN 0.487 nan 8.190 nan 0.000 0.451 217 A N -0.007 122.827 122.820 0.023 0.000 1.898 217 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 217 A C 2.142 179.744 177.584 0.030 0.000 1.181 217 A CA 1.449 53.502 52.037 0.027 0.000 0.620 217 A CB -0.429 18.589 19.000 0.030 0.000 0.819 217 A HN 0.384 nan 8.150 nan 0.000 0.442 218 I N 0.970 121.557 120.570 0.027 0.000 2.163 218 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 218 I C 1.774 177.912 176.117 0.035 0.000 1.085 218 I CA 1.385 62.703 61.300 0.030 0.000 1.347 218 I CB -1.570 36.444 38.000 0.023 0.000 1.044 218 I HN 0.358 nan 8.210 nan 0.000 0.408 219 N N 0.749 119.467 118.700 0.031 0.000 2.381 219 N HA -0.138 4.602 4.740 -0.000 0.000 0.182 219 N C 1.873 177.409 175.510 0.043 0.000 1.025 219 N CA 0.663 53.734 53.050 0.034 0.000 0.888 219 N CB -0.105 38.398 38.487 0.027 0.000 0.965 219 N HN 0.247 nan 8.380 nan 0.000 0.438 220 L N 0.836 122.083 121.223 0.041 0.000 2.056 220 L HA -0.001 4.339 4.340 -0.000 0.000 0.207 220 L C 1.732 178.643 176.870 0.068 0.000 1.078 220 L CA 1.311 56.178 54.840 0.045 0.000 0.749 220 L CB -0.400 41.675 42.059 0.027 0.000 0.901 220 L HN -0.076 nan 8.230 nan 0.000 0.433 221 I N -1.604 119.006 120.570 0.067 0.000 2.617 221 I HA -0.135 4.035 4.170 -0.000 0.000 0.256 221 I C 2.226 178.418 176.117 0.126 0.000 1.167 221 I CA 0.664 62.025 61.300 0.102 0.000 1.469 221 I CB -0.424 37.627 38.000 0.084 0.000 1.098 221 I HN 0.017 nan 8.210 nan 0.000 0.436 222 V N 0.297 120.262 119.914 0.086 0.000 2.229 222 V HA -0.346 3.774 4.120 -0.000 0.000 0.243 222 V C 2.941 179.076 176.094 0.069 0.000 1.042 222 V CA 2.497 64.839 62.300 0.070 0.000 1.000 222 V CB -1.442 30.409 31.823 0.047 0.000 0.637 222 V HN 0.527 nan 8.190 nan 0.000 0.446 223 Q N -0.676 119.163 119.800 0.065 0.000 2.173 223 Q HA -0.360 3.980 4.340 -0.000 0.000 0.208 223 Q C 2.185 178.221 176.000 0.061 0.000 0.989 223 Q CA 2.531 58.365 55.803 0.052 0.000 0.872 223 Q CB -1.380 27.389 28.738 0.052 0.000 0.909 223 Q HN 0.884 nan 8.270 nan 0.000 0.420 224 H N -0.584 118.488 119.070 0.003 0.000 2.357 224 H HA 0.061 4.617 4.556 -0.000 0.000 0.301 224 H C 2.143 177.450 175.328 -0.036 0.000 1.082 224 H CA 1.425 57.465 56.048 -0.013 0.000 1.342 224 H CB 0.062 29.831 29.762 0.012 0.000 1.389 224 H HN 0.543 nan 8.280 nan 0.000 0.511 225 I N 0.793 121.388 120.570 0.041 0.000 2.394 225 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 225 I C 2.659 178.735 176.117 -0.069 0.000 1.136 225 I CA 1.040 62.333 61.300 -0.011 0.000 1.425 225 I CB -0.125 37.923 38.000 0.080 0.000 1.079 225 I HN 0.259 nan 8.210 nan 0.000 0.425 226 Q N 1.123 120.897 119.800 -0.043 0.000 2.083 226 Q HA -0.200 4.140 4.340 -0.000 0.000 0.198 226 Q C 1.650 177.598 176.000 -0.087 0.000 0.969 226 Q CA 1.691 57.467 55.803 -0.045 0.000 0.838 226 Q CB -0.132 28.595 28.738 -0.017 0.000 0.900 226 Q HN 0.387 nan 8.270 nan 0.000 0.436 227 D N -0.215 120.109 120.400 -0.126 0.000 2.218 227 D HA -0.134 4.506 4.640 -0.000 0.000 0.204 227 D C 1.739 177.919 176.300 -0.200 0.000 0.976 227 D CA 1.014 54.923 54.000 -0.152 0.000 0.853 227 D CB -0.005 40.692 40.800 -0.172 0.000 0.939 227 D HN 0.395 nan 8.370 nan 0.000 0.481 228 I N 0.119 120.524 120.570 -0.274 0.000 2.333 228 I HA -0.197 3.973 4.170 -0.000 0.000 0.246 228 I C 1.873 177.898 176.117 -0.153 0.000 1.106 228 I CA 0.312 61.442 61.300 -0.283 0.000 1.411 228 I CB 0.027 37.781 38.000 -0.410 0.000 1.082 228 I HN -0.055 nan 8.210 nan 0.000 0.420 229 L N 0.573 121.732 121.223 -0.108 0.000 2.353 229 L HA -0.089 4.251 4.340 -0.000 0.000 0.220 229 L C 0.733 177.574 176.870 -0.048 0.000 1.133 229 L CA 1.440 56.247 54.840 -0.055 0.000 0.798 229 L CB -1.267 40.773 42.059 -0.032 0.000 0.922 229 L HN 0.305 nan 8.230 nan 0.000 0.445 230 N N 0.000 118.663 118.700 -0.062 0.000 1.763 230 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 230 N CA 0.000 53.022 53.050 -0.047 0.000 0.885 230 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 230 N HN 0.000 nan 8.380 nan 0.000 0.667