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 3q2s_1_A DATA FIRST_RESID 21 DATA SEQUENCE GNKYIQQTKP LTLERTINLY PLTNYTFGTK EPLYEKDSSV AARFQRMREE DATA SEQUENCE FDKIGMRRTV EGVLIVHEHR LPHVLLLQLG TTFFKLPGGE LNPGEDEVEG DATA SEQUENCE LKRLMTEILG RQDGVLQDWV IDDCIGNWWR PNFEPPQYPY IPAHITKPKE DATA SEQUENCE HKKLFLVQLQ EKALFAVPKN YKLVAAPLFE LYDNAPGYGP IISSLPQLLS DATA SEQUENCE RFNFIYN 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 21 G C 0.000 174.914 174.900 0.023 0.000 0.946 21 G CA 0.000 45.121 45.100 0.035 0.000 0.502 22 N N 0.968 119.674 118.700 0.011 0.000 2.400 22 N HA 0.470 5.210 4.740 0.000 0.000 0.288 22 N C -0.386 175.100 175.510 -0.040 0.000 1.024 22 N CA -0.741 52.287 53.050 -0.037 0.000 0.894 22 N CB 2.040 40.471 38.487 -0.094 0.000 1.173 22 N HN 0.191 nan 8.380 nan 0.000 0.487 23 K N 1.532 121.917 120.400 -0.025 0.000 2.382 23 K HA 0.037 4.357 4.320 0.000 0.000 0.275 23 K C -0.986 175.587 176.600 -0.043 0.000 1.009 23 K CA -0.114 56.189 56.287 0.026 0.000 0.970 23 K CB 0.274 32.791 32.500 0.029 0.000 0.934 23 K HN 0.522 nan 8.250 nan 0.000 0.479 24 Y N 3.936 124.239 120.300 0.005 0.000 2.327 24 Y HA 0.212 4.763 4.550 0.000 0.000 0.336 24 Y C 0.457 176.360 175.900 0.005 0.000 1.035 24 Y CA -0.447 57.656 58.100 0.005 0.000 1.165 24 Y CB 0.775 39.238 38.460 0.004 0.000 1.181 24 Y HN 0.395 nan 8.280 nan 0.000 0.494 25 I N 4.352 124.979 120.570 0.095 0.000 2.598 25 I HA -0.023 4.147 4.170 0.000 0.000 0.284 25 I C 0.004 176.173 176.117 0.087 0.000 1.140 25 I CA 0.030 61.370 61.300 0.067 0.000 1.420 25 I CB 0.390 38.409 38.000 0.031 0.000 1.387 25 I HN 0.467 nan 8.210 nan 0.000 0.553 26 Q N 6.872 126.711 119.800 0.064 0.000 2.300 26 Q HA 0.102 4.442 4.340 0.000 0.000 0.262 26 Q C -0.355 175.668 176.000 0.039 0.000 1.109 26 Q CA -0.393 55.441 55.803 0.051 0.000 0.905 26 Q CB 0.496 29.257 28.738 0.038 0.000 1.280 26 Q HN 0.456 nan 8.270 nan 0.000 0.426 27 Q N 1.229 121.052 119.800 0.040 0.000 2.428 27 Q HA -0.013 4.327 4.340 0.000 0.000 0.276 27 Q C 0.257 176.269 176.000 0.021 0.000 1.059 27 Q CA 0.496 56.317 55.803 0.030 0.000 0.923 27 Q CB 0.605 29.361 28.738 0.030 0.000 1.283 27 Q HN 0.510 nan 8.270 nan 0.000 0.447 28 T N 2.256 116.821 114.554 0.017 0.000 2.932 28 T HA 0.056 4.407 4.350 0.000 0.000 0.312 28 T C 0.081 174.786 174.700 0.009 0.000 1.071 28 T CA -0.167 61.941 62.100 0.013 0.000 1.128 28 T CB 0.352 69.228 68.868 0.013 0.000 0.984 28 T HN 0.172 nan 8.240 nan 0.000 0.549 29 K N 3.356 123.758 120.400 0.004 0.000 2.132 29 K HA 0.492 4.812 4.320 0.000 0.000 0.241 29 K C -2.332 174.268 176.600 -0.000 0.000 1.000 29 K CA -2.273 54.014 56.287 -0.000 0.000 0.911 29 K CB 0.591 33.087 32.500 -0.007 0.000 1.093 29 K HN 0.405 nan 8.250 nan 0.000 0.460 30 P HA 0.084 nan 4.420 nan 0.000 0.268 30 P C 0.851 178.148 177.300 -0.004 0.000 1.205 30 P CA -0.373 62.726 63.100 -0.002 0.000 0.771 30 P CB 0.469 32.166 31.700 -0.005 0.000 0.858 31 L N 2.130 123.355 121.223 0.004 0.000 2.261 31 L HA -0.124 4.216 4.340 0.000 0.000 0.216 31 L C 2.004 178.871 176.870 -0.006 0.000 1.114 31 L CA 2.432 57.276 54.840 0.008 0.000 0.777 31 L CB -2.180 39.893 42.059 0.023 0.000 0.910 31 L HN 0.480 nan 8.230 nan 0.000 0.440 32 T N -4.380 110.167 114.554 -0.012 0.000 3.100 32 T HA -0.006 4.345 4.350 0.000 0.000 0.253 32 T C 1.652 176.325 174.700 -0.045 0.000 1.118 32 T CA 0.267 62.351 62.100 -0.027 0.000 1.058 32 T CB 0.142 69.000 68.868 -0.017 0.000 0.953 32 T HN 0.181 nan 8.240 nan 0.000 0.515 33 L N -0.140 121.059 121.223 -0.041 0.000 2.609 33 L HA 0.560 4.900 4.340 0.000 0.000 0.230 33 L C 0.158 176.993 176.870 -0.058 0.000 1.064 33 L CA 0.324 55.136 54.840 -0.047 0.000 0.873 33 L CB 0.746 42.787 42.059 -0.031 0.000 1.139 33 L HN 0.292 nan 8.230 nan 0.000 0.490 34 E N 0.076 120.245 120.200 -0.051 0.000 2.313 34 E HA 0.275 4.625 4.350 0.000 0.000 0.280 34 E C -1.137 175.438 176.600 -0.041 0.000 0.898 34 E CA -0.587 55.779 56.400 -0.058 0.000 0.803 34 E CB 0.843 30.519 29.700 -0.040 0.000 1.286 34 E HN -0.137 nan 8.360 nan 0.000 0.401 35 R N 2.885 123.357 120.500 -0.047 0.000 2.247 35 R HA 0.307 4.647 4.340 0.000 0.000 0.329 35 R C -0.884 175.421 176.300 0.008 0.000 1.014 35 R CA -0.371 55.747 56.100 0.030 0.000 0.907 35 R CB 1.178 31.573 30.300 0.160 0.000 1.146 35 R HN 0.479 nan 8.270 nan 0.000 0.499 36 T N 4.138 118.675 114.554 -0.028 0.000 2.851 36 T HA 0.350 4.700 4.350 0.000 0.000 0.298 36 T C 0.508 175.149 174.700 -0.098 0.000 0.977 36 T CA 0.026 62.079 62.100 -0.077 0.000 1.126 36 T CB 0.752 69.590 68.868 -0.050 0.000 0.916 36 T HN 0.203 nan 8.240 nan 0.000 0.529 37 I N 3.566 124.020 120.570 -0.193 0.000 2.533 37 I HA 0.292 4.463 4.170 0.000 0.000 0.290 37 I C -0.154 175.901 176.117 -0.103 0.000 1.056 37 I CA -0.866 60.324 61.300 -0.183 0.000 1.057 37 I CB 2.076 39.850 38.000 -0.376 0.000 1.240 37 I HN 0.559 nan 8.210 nan 0.000 0.423 38 N N 7.096 125.735 118.700 -0.102 0.000 2.414 38 N HA 0.428 5.168 4.740 0.000 0.000 0.256 38 N C -0.756 174.542 175.510 -0.353 0.000 1.029 38 N CA -0.293 52.618 53.050 -0.231 0.000 0.948 38 N CB 1.801 40.155 38.487 -0.223 0.000 1.102 38 N HN 0.409 nan 8.380 nan 0.000 0.496 39 L N 2.944 123.947 121.223 -0.367 0.000 2.325 39 L HA 0.488 4.828 4.340 0.000 0.000 0.278 39 L C -0.863 175.899 176.870 -0.179 0.000 1.023 39 L CA -0.762 53.962 54.840 -0.193 0.000 0.811 39 L CB 0.824 42.837 42.059 -0.078 0.000 1.249 39 L HN 0.379 nan 8.230 nan 0.000 0.431 40 Y N 1.185 121.729 120.300 0.407 0.000 2.570 40 Y HA 0.441 4.991 4.550 0.000 0.000 0.345 40 Y C -2.236 173.689 175.900 0.042 0.000 1.014 40 Y CA -2.985 55.293 58.100 0.297 0.000 1.063 40 Y CB 1.141 39.710 38.460 0.182 0.000 1.272 40 Y HN 0.380 nan 8.280 nan 0.000 0.477 41 P HA 0.026 nan 4.420 nan 0.000 0.265 41 P C 1.055 178.349 177.300 -0.010 0.000 1.193 41 P CA 0.216 63.169 63.100 -0.245 0.000 0.765 41 P CB 0.749 32.366 31.700 -0.138 0.000 0.823 42 L N 2.884 124.105 121.223 -0.003 0.000 2.081 42 L HA -0.242 4.098 4.340 0.000 0.000 0.212 42 L C 2.233 179.238 176.870 0.224 0.000 1.080 42 L CA 2.584 57.540 54.840 0.195 0.000 0.754 42 L CB -0.711 41.348 42.059 0.000 0.000 0.893 42 L HN 0.500 nan 8.230 nan 0.000 0.433 43 T N -2.870 111.711 114.554 0.046 0.000 2.803 43 T HA -0.207 4.143 4.350 0.000 0.000 0.269 43 T C 1.571 176.233 174.700 -0.063 0.000 1.052 43 T CA 1.630 63.742 62.100 0.019 0.000 1.136 43 T CB -0.475 68.378 68.868 -0.025 0.000 0.864 43 T HN 0.297 nan 8.240 nan 0.000 0.467 44 N N 0.905 119.478 118.700 -0.212 0.000 2.430 44 N HA -0.001 4.739 4.740 0.000 0.000 0.186 44 N C -0.688 174.468 175.510 -0.590 0.000 1.032 44 N CA 0.726 53.495 53.050 -0.469 0.000 0.893 44 N CB -0.388 37.672 38.487 -0.712 0.000 0.957 44 N HN 0.620 nan 8.380 nan 0.000 0.442 45 Y N -0.725 119.594 120.300 0.031 0.000 2.328 45 Y HA 0.332 4.882 4.550 0.000 0.000 0.337 45 Y C 0.563 176.312 175.900 -0.252 0.000 0.966 45 Y CA -1.405 56.638 58.100 -0.094 0.000 1.136 45 Y CB 1.123 39.682 38.460 0.165 0.000 1.170 45 Y HN -0.220 nan 8.280 nan 0.000 0.470 46 T N 0.527 114.859 114.554 -0.370 0.000 2.824 46 T HA 0.756 5.106 4.350 0.000 0.000 0.280 46 T C -1.043 173.379 174.700 -0.464 0.000 0.995 46 T CA -0.623 61.335 62.100 -0.236 0.000 1.009 46 T CB 0.399 69.188 68.868 -0.132 0.000 0.955 46 T HN 0.320 nan 8.240 nan 0.000 0.452 47 F N 1.794 121.831 119.950 0.145 0.000 2.577 47 F HA 0.609 5.136 4.527 0.000 0.000 0.344 47 F C 0.860 176.723 175.800 0.105 0.000 1.145 47 F CA -0.903 57.197 58.000 0.166 0.000 0.996 47 F CB 1.693 40.788 39.000 0.159 0.000 1.248 47 F HN 1.002 nan 8.300 nan 0.000 0.447 48 G N 0.656 109.580 108.800 0.208 0.000 2.543 48 G HA2 0.550 4.510 3.960 0.000 0.000 0.267 48 G HA3 0.550 4.510 3.960 0.000 0.000 0.267 48 G C -0.742 174.247 174.900 0.149 0.000 1.406 48 G CA -0.336 44.848 45.100 0.140 0.000 1.048 48 G HN 0.500 nan 8.290 nan 0.000 0.548 49 T N -1.411 113.207 114.554 0.106 0.000 2.888 49 T HA 0.667 5.017 4.350 0.000 0.000 0.288 49 T C -0.709 174.041 174.700 0.084 0.000 1.063 49 T CA -0.595 61.564 62.100 0.098 0.000 1.010 49 T CB 1.484 70.398 68.868 0.077 0.000 1.214 49 T HN 0.889 nan 8.240 nan 0.000 0.533 50 K N 0.368 120.817 120.400 0.081 0.000 2.580 50 K HA 0.411 4.731 4.320 0.000 0.000 0.288 50 K C -1.262 175.380 176.600 0.070 0.000 1.041 50 K CA -1.096 55.235 56.287 0.073 0.000 0.855 50 K CB 0.627 33.176 32.500 0.082 0.000 1.543 50 K HN 0.533 nan 8.250 nan 0.000 0.388 51 E N 2.795 123.036 120.200 0.068 0.000 2.480 51 E HA 0.062 4.412 4.350 0.000 0.000 0.258 51 E C -2.085 174.564 176.600 0.082 0.000 0.984 51 E CA -1.514 54.928 56.400 0.070 0.000 0.930 51 E CB -0.039 29.702 29.700 0.068 0.000 0.936 51 E HN 0.235 nan 8.360 nan 0.000 0.466 52 P HA -0.072 nan 4.420 nan 0.000 0.262 52 P C -0.783 176.573 177.300 0.094 0.000 1.199 52 P CA -0.012 63.118 63.100 0.050 0.000 0.763 52 P CB 0.368 32.098 31.700 0.050 0.000 0.790 53 L N 6.419 127.687 121.223 0.075 0.000 2.264 53 L HA 0.360 4.700 4.340 0.000 0.000 0.287 53 L C -0.627 176.295 176.870 0.086 0.000 1.039 53 L CA -0.991 53.928 54.840 0.132 0.000 0.829 53 L CB -0.235 41.911 42.059 0.145 0.000 1.211 53 L HN 0.197 nan 8.230 nan 0.000 0.427 54 Y N 2.033 122.356 120.300 0.038 0.000 2.314 54 Y HA 0.277 4.827 4.550 0.000 0.000 0.334 54 Y C 0.860 176.784 175.900 0.040 0.000 1.266 54 Y CA -0.156 57.949 58.100 0.008 0.000 1.391 54 Y CB 0.707 39.153 38.460 -0.024 0.000 1.306 54 Y HN 0.558 nan 8.280 nan 0.000 0.558 55 E N 1.138 121.440 120.200 0.169 0.000 2.404 55 E HA -0.014 4.336 4.350 0.000 0.000 0.261 55 E C 0.742 177.396 176.600 0.088 0.000 1.074 55 E CA 0.111 56.576 56.400 0.110 0.000 0.917 55 E CB 0.851 30.587 29.700 0.060 0.000 0.965 55 E HN 0.531 nan 8.360 nan 0.000 0.433 56 K N 1.474 121.909 120.400 0.059 0.000 2.288 56 K HA -0.066 4.254 4.320 0.000 0.000 0.201 56 K C -0.138 176.476 176.600 0.023 0.000 1.048 56 K CA 1.009 57.320 56.287 0.040 0.000 0.956 56 K CB 0.275 32.794 32.500 0.032 0.000 0.746 56 K HN 0.457 nan 8.250 nan 0.000 0.461 57 D N -0.944 119.463 120.400 0.012 0.000 2.570 57 D HA 0.329 4.969 4.640 0.000 0.000 0.266 57 D C -0.524 175.770 176.300 -0.009 0.000 1.182 57 D CA -0.116 53.879 54.000 -0.008 0.000 1.088 57 D CB 1.551 42.330 40.800 -0.035 0.000 1.186 57 D HN 0.207 nan 8.370 nan 0.000 0.618 58 S N -1.795 113.886 115.700 -0.031 0.000 2.686 58 S HA 0.430 4.900 4.470 0.000 0.000 0.273 58 S C -1.261 173.309 174.600 -0.050 0.000 1.060 58 S CA -0.332 57.846 58.200 -0.036 0.000 0.845 58 S CB 0.386 63.574 63.200 -0.019 0.000 1.086 58 S HN 1.159 nan 8.310 nan 0.000 0.461 59 S N -0.467 115.200 115.700 -0.055 0.000 3.564 59 S HA -0.134 4.336 4.470 0.000 0.000 0.823 59 S C 1.176 175.745 174.600 -0.052 0.000 1.040 59 S CA -0.179 57.992 58.200 -0.049 0.000 1.205 59 S CB -2.224 60.958 63.200 -0.029 0.000 1.330 59 S HN 2.086 nan 8.310 nan 0.000 0.379 60 V N 4.428 124.309 119.914 -0.055 0.000 2.271 60 V HA -0.393 3.727 4.120 0.000 0.000 0.252 60 V C 3.071 179.157 176.094 -0.015 0.000 1.037 60 V CA 3.317 65.591 62.300 -0.043 0.000 1.077 60 V CB -2.061 29.764 31.823 0.002 0.000 0.712 60 V HN 1.678 nan 8.190 nan 0.000 0.487 61 A N 0.028 122.882 122.820 0.057 0.000 1.948 61 A HA -0.179 4.141 4.320 0.000 0.000 0.220 61 A C 2.424 180.064 177.584 0.093 0.000 1.177 61 A CA 3.092 55.209 52.037 0.134 0.000 0.636 61 A CB -1.100 17.963 19.000 0.107 0.000 0.815 61 A HN 0.991 nan 8.150 nan 0.000 0.449 62 A N 0.897 123.732 122.820 0.025 0.000 1.927 62 A HA -0.289 4.031 4.320 0.000 0.000 0.220 62 A C 2.216 179.799 177.584 -0.002 0.000 1.185 62 A CA 2.306 54.349 52.037 0.010 0.000 0.639 62 A CB -0.676 18.318 19.000 -0.011 0.000 0.820 62 A HN 0.802 nan 8.150 nan 0.000 0.451 63 R N -2.020 118.439 120.500 -0.068 0.000 2.080 63 R HA -0.139 4.201 4.340 0.000 0.000 0.236 63 R C 1.804 178.073 176.300 -0.052 0.000 1.137 63 R CA 1.889 57.920 56.100 -0.115 0.000 0.943 63 R CB -0.974 29.176 30.300 -0.251 0.000 0.846 63 R HN 0.329 nan 8.270 nan 0.000 0.431 64 F N 1.853 121.827 119.950 0.041 0.000 2.154 64 F HA -0.207 4.320 4.527 0.000 0.000 0.301 64 F C 2.834 178.630 175.800 -0.007 0.000 1.087 64 F CA 1.757 59.792 58.000 0.058 0.000 1.274 64 F CB -0.881 38.157 39.000 0.064 0.000 1.009 64 F HN 0.171 nan 8.300 nan 0.000 0.485 65 Q N 0.916 120.805 119.800 0.149 0.000 2.002 65 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 65 Q C 2.383 178.398 176.000 0.024 0.000 0.988 65 Q CA 2.191 58.017 55.803 0.039 0.000 0.843 65 Q CB -0.445 28.310 28.738 0.029 0.000 0.908 65 Q HN 0.357 nan 8.270 nan 0.000 0.420 66 R N -0.770 119.756 120.500 0.044 0.000 2.117 66 R HA -0.171 4.169 4.340 0.000 0.000 0.243 66 R C 2.356 178.712 176.300 0.094 0.000 1.143 66 R CA 1.810 57.940 56.100 0.050 0.000 0.968 66 R CB -0.323 30.000 30.300 0.037 0.000 0.863 66 R HN 0.481 nan 8.270 nan 0.000 0.444 67 M N 0.083 119.769 119.600 0.143 0.000 2.086 67 M HA -0.176 4.304 4.480 0.000 0.000 0.261 67 M C 2.225 178.696 176.300 0.285 0.000 1.067 67 M CA 1.681 57.139 55.300 0.264 0.000 1.116 67 M CB -0.057 32.782 32.600 0.398 0.000 1.348 67 M HN 0.151 nan 8.290 nan 0.000 0.407 68 R N 0.013 120.482 120.500 -0.051 0.000 2.103 68 R HA -0.201 4.139 4.340 0.000 0.000 0.242 68 R C 1.963 178.265 176.300 0.003 0.000 1.142 68 R CA 2.106 57.950 56.100 -0.427 0.000 0.960 68 R CB -0.532 29.383 30.300 -0.642 0.000 0.858 68 R HN 0.587 nan 8.270 nan 0.000 0.439 69 E N 0.383 120.599 120.200 0.027 0.000 2.028 69 E HA -0.190 4.160 4.350 0.000 0.000 0.191 69 E C 1.991 178.658 176.600 0.112 0.000 0.988 69 E CA 1.143 57.578 56.400 0.057 0.000 0.799 69 E CB -0.043 29.679 29.700 0.036 0.000 0.755 69 E HN 0.438 nan 8.360 nan 0.000 0.447 70 E N 0.257 120.547 120.200 0.150 0.000 2.106 70 E HA -0.166 4.185 4.350 0.000 0.000 0.192 70 E C 1.841 178.571 176.600 0.216 0.000 0.984 70 E CA 0.529 57.024 56.400 0.158 0.000 0.806 70 E CB -0.170 29.624 29.700 0.157 0.000 0.750 70 E HN 0.155 nan 8.360 nan 0.000 0.458 71 F N 2.381 122.432 119.950 0.168 0.000 2.250 71 F HA -0.212 4.316 4.527 0.000 0.000 0.301 71 F C 1.390 177.281 175.800 0.150 0.000 1.077 71 F CA 1.391 59.514 58.000 0.204 0.000 1.348 71 F CB 0.067 39.294 39.000 0.378 0.000 1.040 71 F HN -0.070 nan 8.300 nan 0.000 0.509 72 D N -0.075 120.358 120.400 0.055 0.000 2.144 72 D HA -0.121 4.519 4.640 0.000 0.000 0.207 72 D C 2.193 178.455 176.300 -0.063 0.000 0.970 72 D CA 1.108 55.075 54.000 -0.055 0.000 0.853 72 D CB -0.426 40.392 40.800 0.030 0.000 1.007 72 D HN 0.298 nan 8.370 nan 0.000 0.469 73 K N 0.675 121.072 120.400 -0.005 0.000 2.007 73 K HA -0.039 4.281 4.320 0.000 0.000 0.206 73 K C 2.264 178.859 176.600 -0.009 0.000 1.047 73 K CA 0.923 57.208 56.287 -0.002 0.000 0.937 73 K CB 0.033 32.545 32.500 0.020 0.000 0.718 73 K HN 0.224 nan 8.250 nan 0.000 0.438 74 I N -2.728 117.850 120.570 0.012 0.000 3.081 74 I HA 0.250 4.420 4.170 0.000 0.000 0.274 74 I C 0.761 176.879 176.117 0.002 0.000 1.178 74 I CA 0.779 62.092 61.300 0.022 0.000 1.460 74 I CB 0.572 38.606 38.000 0.058 0.000 1.137 74 I HN 0.348 nan 8.210 nan 0.000 0.443 75 G N 2.057 110.836 108.800 -0.034 0.000 2.396 75 G HA2 -0.144 3.817 3.960 0.000 0.000 0.254 75 G HA3 -0.144 3.817 3.960 0.000 0.000 0.254 75 G C -0.386 174.645 174.900 0.218 0.000 1.248 75 G CA -0.120 44.918 45.100 -0.103 0.000 1.033 75 G HN 0.451 nan 8.290 nan 0.000 0.502 76 M N 0.919 120.734 119.600 0.358 0.000 2.245 76 M HA 0.219 4.700 4.480 0.000 0.000 0.335 76 M C 0.982 177.466 176.300 0.308 0.000 1.155 76 M CA 0.166 55.754 55.300 0.480 0.000 1.055 76 M CB 0.270 33.095 32.600 0.375 0.000 1.670 76 M HN 0.716 nan 8.290 nan 0.000 0.447 77 R N 4.696 125.361 120.500 0.276 0.000 2.390 77 R HA 0.283 4.623 4.340 0.000 0.000 0.291 77 R C -1.011 175.382 176.300 0.155 0.000 1.070 77 R CA -0.222 55.993 56.100 0.192 0.000 1.014 77 R CB 0.710 31.111 30.300 0.169 0.000 1.007 77 R HN 0.756 nan 8.270 nan 0.000 0.466 78 R N 3.243 123.808 120.500 0.109 0.000 2.312 78 R HA 0.215 4.556 4.340 0.000 0.000 0.310 78 R C -0.943 175.364 176.300 0.012 0.000 1.064 78 R CA -0.509 55.631 56.100 0.066 0.000 0.983 78 R CB 2.014 32.362 30.300 0.080 0.000 1.139 78 R HN 0.616 nan 8.270 nan 0.000 0.536 79 T N 2.495 117.032 114.554 -0.029 0.000 2.837 79 T HA 0.368 4.719 4.350 0.000 0.000 0.285 79 T C 0.112 174.773 174.700 -0.066 0.000 0.984 79 T CA -0.587 61.488 62.100 -0.043 0.000 1.049 79 T CB 1.515 70.355 68.868 -0.047 0.000 0.947 79 T HN 0.354 nan 8.240 nan 0.000 0.472 80 V N 0.570 120.466 119.914 -0.030 0.000 2.735 80 V HA 0.796 4.916 4.120 0.000 0.000 0.310 80 V C -0.875 175.219 176.094 -0.001 0.000 1.061 80 V CA -0.917 61.402 62.300 0.031 0.000 0.913 80 V CB 2.105 33.986 31.823 0.096 0.000 1.005 80 V HN 0.886 nan 8.190 nan 0.000 0.428 81 E N 2.192 122.413 120.200 0.035 0.000 2.308 81 E HA 0.631 4.981 4.350 0.000 0.000 0.275 81 E C -0.518 176.096 176.600 0.023 0.000 0.890 81 E CA -0.673 55.711 56.400 -0.027 0.000 0.754 81 E CB 2.536 32.187 29.700 -0.083 0.000 1.207 81 E HN 1.131 nan 8.360 nan 0.000 0.426 82 G N 0.765 109.535 108.800 -0.050 0.000 2.388 82 G HA2 0.477 4.437 3.960 0.000 0.000 0.330 82 G HA3 0.477 4.437 3.960 0.000 0.000 0.330 82 G C -0.676 174.180 174.900 -0.074 0.000 1.142 82 G CA -0.415 44.661 45.100 -0.040 0.000 0.908 82 G HN 0.249 nan 8.290 nan 0.000 0.473 83 V N 3.252 123.140 119.914 -0.042 0.000 2.293 83 V HA 0.255 4.376 4.120 0.000 0.000 0.275 83 V C -0.390 175.661 176.094 -0.072 0.000 1.021 83 V CA -0.532 61.728 62.300 -0.065 0.000 0.815 83 V CB 0.625 32.424 31.823 -0.039 0.000 1.025 83 V HN 0.499 nan 8.190 nan 0.000 0.448 84 L N 6.423 127.583 121.223 -0.105 0.000 2.292 84 L HA 0.515 4.856 4.340 0.000 0.000 0.284 84 L C -0.130 176.668 176.870 -0.120 0.000 1.065 84 L CA 0.165 54.939 54.840 -0.110 0.000 0.806 84 L CB 1.016 42.978 42.059 -0.161 0.000 1.175 84 L HN 0.340 nan 8.230 nan 0.000 0.431 85 I N 4.254 124.765 120.570 -0.099 0.000 2.465 85 I HA 0.588 4.758 4.170 0.000 0.000 0.291 85 I C 0.057 176.134 176.117 -0.066 0.000 1.014 85 I CA -0.665 60.572 61.300 -0.106 0.000 1.093 85 I CB 1.720 39.636 38.000 -0.138 0.000 1.267 85 I HN 0.358 nan 8.210 nan 0.000 0.431 86 V N 2.876 122.774 119.914 -0.026 0.000 3.158 86 V HA 0.734 4.854 4.120 0.000 0.000 0.315 86 V C -0.845 175.332 176.094 0.139 0.000 1.148 86 V CA -0.734 61.613 62.300 0.078 0.000 1.042 86 V CB 1.971 33.839 31.823 0.076 0.000 1.101 86 V HN 0.950 nan 8.190 nan 0.000 0.448 87 H N -1.235 117.923 119.070 0.147 0.000 2.679 87 H HA 0.838 5.394 4.556 0.000 0.000 0.360 87 H C -1.083 174.328 175.328 0.137 0.000 1.105 87 H CA -0.599 55.586 56.048 0.229 0.000 1.196 87 H CB 2.066 32.054 29.762 0.377 0.000 1.636 87 H HN 0.850 nan 8.280 nan 0.000 0.531 88 E N 2.185 122.477 120.200 0.153 0.000 2.275 88 E HA 0.208 4.558 4.350 0.000 0.000 0.270 88 E C -0.747 175.914 176.600 0.102 0.000 0.882 88 E CA -0.945 55.358 56.400 -0.162 0.000 0.758 88 E CB 0.729 30.065 29.700 -0.607 0.000 1.195 88 E HN 0.883 nan 8.360 nan 0.000 0.419 89 H N 2.532 121.712 119.070 0.184 0.000 2.862 89 H HA -0.159 4.397 4.556 0.000 0.000 0.290 89 H C -0.370 174.976 175.328 0.031 0.000 1.211 89 H CA 1.062 57.178 56.048 0.113 0.000 1.140 89 H CB -1.350 28.484 29.762 0.121 0.000 1.341 89 H HN 0.772 nan 8.280 nan 0.000 0.392 90 R N -1.301 119.236 120.500 0.062 0.000 3.264 90 R HA -0.136 4.204 4.340 0.000 0.000 0.251 90 R C -0.544 175.532 176.300 -0.373 0.000 0.971 90 R CA 0.827 56.566 56.100 -0.602 0.000 0.658 90 R CB -0.971 28.917 30.300 -0.686 0.000 1.095 90 R HN 0.274 nan 8.270 nan 0.000 0.443 91 L N 0.236 121.511 121.223 0.085 0.000 2.661 91 L HA 0.383 4.723 4.340 0.000 0.000 0.263 91 L C -2.619 174.329 176.870 0.130 0.000 0.956 91 L CA -1.777 53.134 54.840 0.118 0.000 0.918 91 L CB 2.237 44.357 42.059 0.103 0.000 1.280 91 L HN -0.139 nan 8.230 nan 0.000 0.416 92 P HA 0.167 nan 4.420 nan 0.000 0.265 92 P C -1.337 175.802 177.300 -0.270 0.000 1.187 92 P CA 0.451 63.467 63.100 -0.141 0.000 0.766 92 P CB 0.339 31.768 31.700 -0.450 0.000 0.820 93 H N -0.098 118.881 119.070 -0.152 0.000 2.589 93 H HA 0.404 4.961 4.556 0.000 0.000 0.351 93 H C -0.662 174.552 175.328 -0.189 0.000 1.074 93 H CA -0.806 55.137 56.048 -0.176 0.000 1.203 93 H CB 1.048 30.723 29.762 -0.146 0.000 1.558 93 H HN 0.006 nan 8.280 nan 0.000 0.522 94 V N 4.755 124.591 119.914 -0.130 0.000 2.432 94 V HA 0.137 4.258 4.120 0.000 0.000 0.275 94 V C 0.315 176.321 176.094 -0.147 0.000 1.043 94 V CA -0.707 61.503 62.300 -0.151 0.000 0.925 94 V CB 0.762 32.472 31.823 -0.188 0.000 0.985 94 V HN 0.589 nan 8.190 nan 0.000 0.466 95 L N 6.474 127.608 121.223 -0.149 0.000 2.410 95 L HA 0.350 4.690 4.340 0.000 0.000 0.273 95 L C -0.361 176.422 176.870 -0.145 0.000 1.144 95 L CA 0.239 54.980 54.840 -0.166 0.000 0.863 95 L CB 0.143 42.077 42.059 -0.208 0.000 1.140 95 L HN 0.436 nan 8.230 nan 0.000 0.463 96 L N 5.125 126.287 121.223 -0.101 0.000 2.385 96 L HA 0.445 4.785 4.340 0.000 0.000 0.273 96 L C -0.357 176.514 176.870 0.002 0.000 0.990 96 L CA -0.690 54.133 54.840 -0.030 0.000 0.821 96 L CB 2.347 44.447 42.059 0.068 0.000 1.279 96 L HN 0.496 nan 8.230 nan 0.000 0.412 97 L N 3.658 124.843 121.223 -0.064 0.000 2.401 97 L HA 0.221 4.561 4.340 0.000 0.000 0.283 97 L C 0.473 177.325 176.870 -0.030 0.000 1.151 97 L CA 0.110 54.879 54.840 -0.118 0.000 0.942 97 L CB 0.415 42.267 42.059 -0.345 0.000 1.283 97 L HN 0.651 nan 8.230 nan 0.000 0.442 98 Q N 3.614 123.416 119.800 0.004 0.000 2.394 98 Q HA 0.487 4.827 4.340 0.000 0.000 0.248 98 Q C -1.193 174.823 176.000 0.025 0.000 0.992 98 Q CA -0.170 55.499 55.803 -0.224 0.000 0.888 98 Q CB 1.242 29.761 28.738 -0.365 0.000 1.257 98 Q HN 0.556 nan 8.270 nan 0.000 0.462 99 L N 3.469 124.667 121.223 -0.041 0.000 2.505 99 L HA 0.469 4.809 4.340 0.000 0.000 0.266 99 L C 0.187 177.017 176.870 -0.067 0.000 0.954 99 L CA 0.189 55.048 54.840 0.032 0.000 0.852 99 L CB 1.675 43.881 42.059 0.245 0.000 1.282 99 L HN 1.071 nan 8.230 nan 0.000 0.403 100 G N 2.455 111.180 108.800 -0.125 0.000 2.527 100 G HA2 -0.347 3.614 3.960 0.000 0.000 0.268 100 G HA3 -0.347 3.614 3.960 0.000 0.000 0.268 100 G C 0.558 175.383 174.900 -0.124 0.000 1.175 100 G CA 0.512 45.544 45.100 -0.114 0.000 0.962 100 G HN 0.758 nan 8.290 nan 0.000 0.560 101 T N -3.652 110.841 114.554 -0.101 0.000 2.990 101 T HA 0.383 4.733 4.350 0.000 0.000 0.249 101 T C 1.662 176.303 174.700 -0.099 0.000 1.039 101 T CA 1.949 63.997 62.100 -0.086 0.000 1.036 101 T CB 0.234 69.079 68.868 -0.039 0.000 0.994 101 T HN 1.941 nan 8.240 nan 0.000 0.489 102 T N -1.315 113.179 114.554 -0.100 0.000 3.332 102 T HA 0.419 4.769 4.350 0.000 0.000 0.304 102 T C -0.583 174.108 174.700 -0.015 0.000 0.971 102 T CA -0.652 61.425 62.100 -0.037 0.000 0.954 102 T CB -0.584 68.290 68.868 0.009 0.000 1.175 102 T HN 0.208 nan 8.240 nan 0.000 0.519 103 F N 2.489 122.245 119.950 -0.323 0.000 2.347 103 F HA 0.731 5.258 4.527 0.000 0.000 0.366 103 F C -1.410 174.177 175.800 -0.356 0.000 1.107 103 F CA -2.097 55.776 58.000 -0.213 0.000 1.058 103 F CB 0.572 39.491 39.000 -0.135 0.000 1.236 103 F HN 0.068 nan 8.300 nan 0.000 0.456 104 F N 4.521 124.180 119.950 -0.484 0.000 2.523 104 F HA 0.646 5.173 4.527 0.000 0.000 0.329 104 F C -0.432 174.984 175.800 -0.640 0.000 1.061 104 F CA -0.925 56.851 58.000 -0.374 0.000 0.967 104 F CB 2.006 40.945 39.000 -0.103 0.000 1.218 104 F HN 0.377 nan 8.300 nan 0.000 0.480 105 K N 1.018 121.284 120.400 -0.224 0.000 2.551 105 K HA 0.599 4.920 4.320 0.000 0.000 0.269 105 K C -2.095 174.402 176.600 -0.172 0.000 0.949 105 K CA -0.830 55.295 56.287 -0.270 0.000 0.849 105 K CB 1.620 33.951 32.500 -0.282 0.000 1.411 105 K HN 0.651 nan 8.250 nan 0.000 0.432 106 L N 2.810 123.931 121.223 -0.170 0.000 2.417 106 L HA 0.391 4.731 4.340 0.000 0.000 0.268 106 L C -1.860 174.908 176.870 -0.170 0.000 1.158 106 L CA -2.043 52.701 54.840 -0.159 0.000 0.819 106 L CB 0.744 42.714 42.059 -0.149 0.000 1.112 106 L HN 0.626 nan 8.230 nan 0.000 0.458 107 P HA 0.234 nan 4.420 nan 0.000 0.271 107 P C -0.059 177.135 177.300 -0.178 0.000 1.216 107 P CA 0.272 63.252 63.100 -0.200 0.000 0.771 107 P CB 1.370 32.938 31.700 -0.221 0.000 0.864 108 G N 0.783 109.487 108.800 -0.159 0.000 2.403 108 G HA2 0.499 4.460 3.960 0.000 0.000 0.223 108 G HA3 0.499 4.460 3.960 0.000 0.000 0.223 108 G C -0.474 174.369 174.900 -0.095 0.000 1.287 108 G CA 0.677 45.699 45.100 -0.130 0.000 0.982 108 G HN 0.872 nan 8.290 nan 0.000 0.471 109 G N -1.206 107.551 108.800 -0.071 0.000 2.315 109 G HA2 0.447 4.407 3.960 0.000 0.000 0.296 109 G HA3 0.447 4.407 3.960 0.000 0.000 0.296 109 G C -0.643 174.238 174.900 -0.032 0.000 1.289 109 G CA 0.145 45.217 45.100 -0.046 0.000 0.996 109 G HN 1.139 nan 8.290 nan 0.000 0.487 110 E N 0.041 120.233 120.200 -0.013 0.000 2.413 110 E HA 0.377 4.727 4.350 0.000 0.000 0.263 110 E C 0.306 176.905 176.600 -0.001 0.000 1.015 110 E CA 0.081 56.483 56.400 0.003 0.000 0.916 110 E CB 0.884 30.596 29.700 0.020 0.000 0.947 110 E HN 0.437 nan 8.360 nan 0.000 0.440 111 L N 2.099 123.327 121.223 0.008 0.000 2.431 111 L HA 0.256 4.596 4.340 0.000 0.000 0.260 111 L C 0.399 177.281 176.870 0.020 0.000 1.098 111 L CA -0.956 53.888 54.840 0.007 0.000 0.800 111 L CB 0.536 42.601 42.059 0.011 0.000 1.210 111 L HN 0.438 nan 8.230 nan 0.000 0.465 112 N N 0.883 119.593 118.700 0.017 0.000 2.426 112 N HA 0.301 5.042 4.740 0.000 0.000 0.275 112 N C -2.459 173.068 175.510 0.029 0.000 1.019 112 N CA -1.508 51.556 53.050 0.024 0.000 0.941 112 N CB 0.970 39.467 38.487 0.017 0.000 1.123 112 N HN 0.225 nan 8.380 nan 0.000 0.486 113 P HA -0.077 nan 4.420 nan 0.000 0.260 113 P C 0.543 177.864 177.300 0.034 0.000 1.147 113 P CA 0.993 64.117 63.100 0.040 0.000 0.758 113 P CB 0.145 31.867 31.700 0.037 0.000 0.744 114 G N 1.729 110.552 108.800 0.039 0.000 2.324 114 G HA2 -0.254 3.706 3.960 0.000 0.000 0.292 114 G HA3 -0.254 3.706 3.960 0.000 0.000 0.292 114 G C -0.241 174.676 174.900 0.029 0.000 1.079 114 G CA 0.011 45.132 45.100 0.035 0.000 1.026 114 G HN 0.687 nan 8.290 nan 0.000 0.506 115 E N -0.021 120.196 120.200 0.029 0.000 2.234 115 E HA 0.419 4.769 4.350 0.000 0.000 0.266 115 E C -0.443 176.165 176.600 0.014 0.000 0.877 115 E CA -1.030 55.380 56.400 0.017 0.000 0.758 115 E CB 1.164 30.870 29.700 0.010 0.000 1.170 115 E HN 0.119 nan 8.360 nan 0.000 0.415 116 D N 3.402 123.805 120.400 0.004 0.000 2.531 116 D HA -0.089 4.551 4.640 0.000 0.000 0.239 116 D C 0.758 177.036 176.300 -0.037 0.000 1.144 116 D CA 0.810 54.806 54.000 -0.006 0.000 0.869 116 D CB 0.868 41.659 40.800 -0.014 0.000 1.160 116 D HN 0.491 nan 8.370 nan 0.000 0.484 117 E N 2.005 122.188 120.200 -0.027 0.000 2.114 117 E HA -0.219 4.132 4.350 0.000 0.000 0.199 117 E C 1.893 178.336 176.600 -0.261 0.000 1.008 117 E CA 1.678 58.038 56.400 -0.068 0.000 0.810 117 E CB 0.028 29.767 29.700 0.067 0.000 0.739 117 E HN 0.498 nan 8.360 nan 0.000 0.456 118 V N 0.837 120.570 119.914 -0.301 0.000 2.379 118 V HA -0.140 3.980 4.120 0.000 0.000 0.243 118 V C 2.050 178.008 176.094 -0.227 0.000 1.035 118 V CA 1.357 63.414 62.300 -0.404 0.000 1.035 118 V CB -0.568 31.062 31.823 -0.322 0.000 0.673 118 V HN 0.114 nan 8.190 nan 0.000 0.457 119 E N 1.180 121.305 120.200 -0.125 0.000 2.209 119 E HA -0.166 4.184 4.350 0.000 0.000 0.196 119 E C 2.257 178.810 176.600 -0.078 0.000 0.993 119 E CA 1.477 57.837 56.400 -0.068 0.000 0.819 119 E CB -0.345 29.336 29.700 -0.032 0.000 0.745 119 E HN 0.684 nan 8.360 nan 0.000 0.477 120 G N 1.336 110.076 108.800 -0.100 0.000 2.394 120 G HA2 -0.208 3.752 3.960 0.000 0.000 0.214 120 G HA3 -0.208 3.752 3.960 0.000 0.000 0.214 120 G C 1.563 176.382 174.900 -0.135 0.000 1.176 120 G CA 0.258 45.303 45.100 -0.091 0.000 0.786 120 G HN 0.140 nan 8.290 nan 0.000 0.533 121 L N 0.902 122.001 121.223 -0.205 0.000 1.989 121 L HA 0.006 4.346 4.340 0.000 0.000 0.211 121 L C 2.786 179.463 176.870 -0.321 0.000 1.071 121 L CA 2.024 56.708 54.840 -0.261 0.000 0.749 121 L CB -0.618 41.233 42.059 -0.346 0.000 0.890 121 L HN 0.142 nan 8.230 nan 0.000 0.431 122 K N -0.760 119.467 120.400 -0.289 0.000 2.034 122 K HA -0.283 4.037 4.320 0.000 0.000 0.214 122 K C 2.268 178.763 176.600 -0.175 0.000 1.051 122 K CA 2.049 58.170 56.287 -0.276 0.000 0.931 122 K CB -0.477 32.032 32.500 0.016 0.000 0.715 122 K HN 0.322 nan 8.250 nan 0.000 0.446 123 R N 1.298 121.748 120.500 -0.085 0.000 2.193 123 R HA -0.129 4.211 4.340 0.000 0.000 0.229 123 R C 1.937 178.200 176.300 -0.061 0.000 1.110 123 R CA 1.138 57.220 56.100 -0.031 0.000 0.988 123 R CB -0.089 30.198 30.300 -0.022 0.000 0.871 123 R HN 0.174 nan 8.270 nan 0.000 0.458 124 L N -0.050 121.091 121.223 -0.137 0.000 2.307 124 L HA -0.008 4.332 4.340 0.000 0.000 0.211 124 L C 2.357 179.109 176.870 -0.198 0.000 1.099 124 L CA 0.328 55.084 54.840 -0.140 0.000 0.816 124 L CB -0.057 41.914 42.059 -0.147 0.000 0.952 124 L HN 0.126 nan 8.230 nan 0.000 0.455 125 M N -0.942 118.437 119.600 -0.369 0.000 2.098 125 M HA -0.083 4.397 4.480 0.000 0.000 0.262 125 M C 2.379 178.634 176.300 -0.075 0.000 1.072 125 M CA 1.735 56.706 55.300 -0.547 0.000 1.133 125 M CB -1.503 30.079 32.600 -1.696 0.000 1.344 125 M HN 0.187 nan 8.290 nan 0.000 0.414 126 T N 0.348 114.991 114.554 0.148 0.000 2.684 126 T HA -0.204 4.146 4.350 0.000 0.000 0.267 126 T C 1.727 176.520 174.700 0.155 0.000 1.036 126 T CA 1.791 64.082 62.100 0.319 0.000 1.148 126 T CB -0.431 68.616 68.868 0.299 0.000 0.863 126 T HN 0.497 nan 8.240 nan 0.000 0.436 127 E N 0.279 120.520 120.200 0.069 0.000 2.118 127 E HA -0.167 4.183 4.350 0.000 0.000 0.195 127 E C 1.930 178.553 176.600 0.040 0.000 0.992 127 E CA 1.087 57.512 56.400 0.043 0.000 0.804 127 E CB -0.124 29.582 29.700 0.009 0.000 0.741 127 E HN 0.406 nan 8.360 nan 0.000 0.458 128 I N -0.300 120.277 120.570 0.011 0.000 3.462 128 I HA 0.084 4.254 4.170 0.000 0.000 0.290 128 I C 0.992 177.131 176.117 0.038 0.000 1.236 128 I CA 0.468 61.762 61.300 -0.011 0.000 1.418 128 I CB 0.704 38.648 38.000 -0.094 0.000 1.102 128 I HN 0.101 nan 8.210 nan 0.000 0.441 129 L N 0.052 121.345 121.223 0.118 0.000 3.431 129 L HA 0.396 4.736 4.340 0.000 0.000 0.316 129 L C 0.585 177.652 176.870 0.328 0.000 1.305 129 L CA -0.448 54.528 54.840 0.227 0.000 0.995 129 L CB 0.377 42.591 42.059 0.258 0.000 1.411 129 L HN 0.121 nan 8.230 nan 0.000 0.610 130 G N 1.256 110.202 108.800 0.243 0.000 2.365 130 G HA2 0.174 4.134 3.960 0.000 0.000 0.249 130 G HA3 0.174 4.134 3.960 0.000 0.000 0.249 130 G C 0.392 175.377 174.900 0.142 0.000 1.288 130 G CA -0.344 44.886 45.100 0.216 0.000 0.887 130 G HN 0.471 nan 8.290 nan 0.000 0.524 131 R N 2.842 123.391 120.500 0.083 0.000 2.413 131 R HA 0.075 4.415 4.340 0.000 0.000 0.333 131 R C 0.876 177.184 176.300 0.013 0.000 1.074 131 R CA -0.184 55.923 56.100 0.012 0.000 0.982 131 R CB 0.564 30.814 30.300 -0.084 0.000 0.981 131 R HN 0.678 nan 8.270 nan 0.000 0.452 132 Q N 1.848 121.665 119.800 0.029 0.000 2.133 132 Q HA -0.294 4.046 4.340 0.000 0.000 0.208 132 Q C 1.003 177.006 176.000 0.005 0.000 0.991 132 Q CA 2.402 58.220 55.803 0.025 0.000 0.867 132 Q CB -0.084 28.672 28.738 0.030 0.000 0.911 132 Q HN 0.850 nan 8.270 nan 0.000 0.417 133 D N -0.041 120.353 120.400 -0.010 0.000 2.095 133 D HA -0.101 4.539 4.640 0.000 0.000 0.192 133 D C 0.850 177.134 176.300 -0.027 0.000 0.990 133 D CA 1.600 55.588 54.000 -0.021 0.000 0.836 133 D CB -0.679 40.101 40.800 -0.033 0.000 0.979 133 D HN 0.197 nan 8.370 nan 0.000 0.447 134 G N -0.889 107.885 108.800 -0.043 0.000 2.605 134 G HA2 0.468 4.428 3.960 0.000 0.000 0.304 134 G HA3 0.468 4.428 3.960 0.000 0.000 0.304 134 G C 0.130 174.998 174.900 -0.053 0.000 1.333 134 G CA -0.669 44.403 45.100 -0.047 0.000 0.973 134 G HN 0.156 nan 8.290 nan 0.000 0.507 135 V N 3.167 123.060 119.914 -0.034 0.000 3.636 135 V HA 0.025 4.145 4.120 0.000 0.000 0.279 135 V C 1.192 177.259 176.094 -0.046 0.000 1.263 135 V CA -0.123 62.161 62.300 -0.027 0.000 1.182 135 V CB -0.529 31.296 31.823 0.003 0.000 0.955 135 V HN 0.523 nan 8.190 nan 0.000 0.443 136 L N 2.339 123.522 121.223 -0.067 0.000 2.388 136 L HA 0.288 4.628 4.340 0.000 0.000 0.252 136 L C 0.138 176.929 176.870 -0.132 0.000 1.357 136 L CA 0.767 55.559 54.840 -0.080 0.000 1.214 136 L CB -0.693 41.322 42.059 -0.073 0.000 1.392 136 L HN 0.495 nan 8.230 nan 0.000 0.432 137 Q N 1.881 121.588 119.800 -0.155 0.000 2.310 137 Q HA 0.376 4.716 4.340 0.000 0.000 0.270 137 Q C -1.517 174.263 176.000 -0.367 0.000 1.025 137 Q CA -0.658 54.966 55.803 -0.298 0.000 0.772 137 Q CB 1.611 30.151 28.738 -0.329 0.000 1.253 137 Q HN 0.482 nan 8.270 nan 0.000 0.450 138 D N 2.830 122.978 120.400 -0.420 0.000 2.342 138 D HA 0.500 5.140 4.640 0.000 0.000 0.243 138 D C -1.644 174.363 176.300 -0.489 0.000 1.019 138 D CA -0.168 53.630 54.000 -0.336 0.000 0.864 138 D CB 0.935 41.662 40.800 -0.121 0.000 1.315 138 D HN 0.363 nan 8.370 nan 0.000 0.468 139 W N 1.970 123.282 121.300 0.020 0.000 2.573 139 W HA 0.515 5.175 4.660 0.000 0.000 0.326 139 W C -0.582 175.946 176.519 0.015 0.000 1.049 139 W CA -1.045 56.317 57.345 0.029 0.000 1.220 139 W CB 1.263 30.733 29.460 0.016 0.000 1.373 139 W HN -0.016 nan 8.180 nan 0.000 0.507 140 V N 5.525 125.577 119.914 0.231 0.000 2.339 140 V HA 0.256 4.376 4.120 0.000 0.000 0.261 140 V C -0.033 176.146 176.094 0.142 0.000 1.058 140 V CA -0.464 61.925 62.300 0.147 0.000 0.897 140 V CB -0.363 31.525 31.823 0.107 0.000 1.052 140 V HN 0.419 nan 8.190 nan 0.000 0.480 141 I N 4.531 125.166 120.570 0.107 0.000 2.405 141 I HA 0.438 4.609 4.170 0.000 0.000 0.280 141 I C -0.273 175.887 176.117 0.071 0.000 1.027 141 I CA -0.066 61.274 61.300 0.068 0.000 1.161 141 I CB 1.383 39.359 38.000 -0.040 0.000 1.300 141 I HN 0.487 nan 8.210 nan 0.000 0.463 142 D N 2.884 123.349 120.400 0.109 0.000 2.525 142 D HA 0.146 4.786 4.640 0.000 0.000 0.231 142 D C -0.872 175.527 176.300 0.165 0.000 1.216 142 D CA 0.026 54.097 54.000 0.118 0.000 0.813 142 D CB 0.760 41.613 40.800 0.089 0.000 1.108 142 D HN 0.403 nan 8.370 nan 0.000 0.524 143 D N 0.236 120.763 120.400 0.210 0.000 2.696 143 D HA 0.257 4.898 4.640 0.000 0.000 0.251 143 D C -0.849 175.601 176.300 0.250 0.000 1.188 143 D CA -0.590 53.550 54.000 0.233 0.000 0.876 143 D CB 1.572 42.538 40.800 0.277 0.000 1.334 143 D HN -0.021 nan 8.370 nan 0.000 0.540 144 C N 3.775 123.163 119.300 0.146 0.000 2.452 144 C HA 0.553 5.013 4.460 0.000 0.000 0.379 144 C C 1.476 176.436 174.990 -0.050 0.000 1.275 144 C CA -0.440 58.489 59.018 -0.148 0.000 2.056 144 C CB -1.037 26.542 27.740 -0.268 0.000 2.506 144 C HN 0.840 nan 8.230 nan 0.000 0.560 145 I N 3.320 123.842 120.570 -0.081 0.000 4.288 145 I HA 0.550 4.720 4.170 0.000 0.000 0.331 145 I C 0.585 176.707 176.117 0.009 0.000 1.322 145 I CA 0.324 61.649 61.300 0.041 0.000 1.149 145 I CB 0.085 38.180 38.000 0.158 0.000 1.112 145 I HN 0.801 nan 8.210 nan 0.000 0.403 146 G N 1.083 109.845 108.800 -0.063 0.000 2.489 146 G HA2 0.314 4.274 3.960 0.000 0.000 0.291 146 G HA3 0.314 4.274 3.960 0.000 0.000 0.291 146 G C -2.207 172.637 174.900 -0.094 0.000 1.487 146 G CA -0.694 44.392 45.100 -0.023 0.000 0.795 146 G HN 0.114 nan 8.290 nan 0.000 0.513 147 N N -0.649 117.951 118.700 -0.167 0.000 2.240 147 N HA 0.605 5.345 4.740 0.000 0.000 0.302 147 N C -1.722 173.479 175.510 -0.515 0.000 1.106 147 N CA -0.367 52.467 53.050 -0.360 0.000 0.778 147 N CB 2.599 40.753 38.487 -0.556 0.000 1.431 147 N HN 0.474 nan 8.380 nan 0.000 0.479 148 W N 1.013 121.977 121.300 -0.561 0.000 2.839 148 W HA 0.484 5.144 4.660 0.000 0.000 0.334 148 W C -0.792 175.517 176.519 -0.351 0.000 1.064 148 W CA -0.569 56.579 57.345 -0.328 0.000 1.236 148 W CB 1.358 30.703 29.460 -0.191 0.000 1.405 148 W HN 0.253 nan 8.180 nan 0.000 0.478 149 W N 3.130 124.543 121.300 0.188 0.000 2.632 149 W HA 0.484 5.144 4.660 0.000 0.000 0.328 149 W C -0.040 176.543 176.519 0.105 0.000 1.044 149 W CA -1.268 56.152 57.345 0.127 0.000 1.225 149 W CB 2.024 31.497 29.460 0.022 0.000 1.396 149 W HN 0.092 nan 8.180 nan 0.000 0.499 150 R N 5.133 125.795 120.500 0.270 0.000 2.233 150 R HA 0.187 4.527 4.340 0.000 0.000 0.334 150 R C -1.464 174.880 176.300 0.072 0.000 1.037 150 R CA -1.471 54.719 56.100 0.150 0.000 0.920 150 R CB 1.359 31.721 30.300 0.105 0.000 1.137 150 R HN 0.087 nan 8.270 nan 0.000 0.492 151 P HA -0.138 nan 4.420 nan 0.000 0.214 151 P C -0.357 176.861 177.300 -0.136 0.000 1.162 151 P CA 1.114 64.212 63.100 -0.004 0.000 0.879 151 P CB 0.264 32.003 31.700 0.065 0.000 0.786 152 N N -1.524 117.102 118.700 -0.123 0.000 2.815 152 N HA 0.238 4.978 4.740 0.000 0.000 0.315 152 N C -0.169 175.152 175.510 -0.314 0.000 1.320 152 N CA -0.656 52.240 53.050 -0.256 0.000 0.846 152 N CB 0.461 38.893 38.487 -0.091 0.000 1.344 152 N HN -0.161 nan 8.380 nan 0.000 0.593 153 F N 1.204 121.073 119.950 -0.136 0.000 2.798 153 F HA 0.212 4.739 4.527 0.000 0.000 0.324 153 F C 0.477 175.925 175.800 -0.587 0.000 1.210 153 F CA 0.232 58.123 58.000 -0.183 0.000 1.379 153 F CB -0.459 38.467 39.000 -0.124 0.000 1.368 153 F HN 0.151 nan 8.300 nan 0.000 0.565 154 E N -0.770 119.216 120.200 -0.356 0.000 2.445 154 E HA 0.297 4.647 4.350 0.000 0.000 0.273 154 E C -1.808 174.737 176.600 -0.091 0.000 0.961 154 E CA -1.964 54.110 56.400 -0.543 0.000 0.807 154 E CB 1.330 30.880 29.700 -0.249 0.000 1.362 154 E HN -0.207 nan 8.360 nan 0.000 0.453 155 P HA -0.095 nan 4.420 nan 0.000 0.216 155 P C -2.094 175.241 177.300 0.058 0.000 1.157 155 P CA 1.204 64.427 63.100 0.204 0.000 0.880 155 P CB -1.010 30.776 31.700 0.143 0.000 0.791 156 P HA -0.031 nan 4.420 nan 0.000 0.261 156 P C -0.469 176.685 177.300 -0.242 0.000 1.165 156 P CA 1.268 64.268 63.100 -0.166 0.000 0.759 156 P CB 0.010 31.709 31.700 -0.002 0.000 0.772 157 Q N 1.939 121.465 119.800 -0.457 0.000 2.331 157 Q HA 0.497 4.838 4.340 0.000 0.000 0.272 157 Q C -1.183 174.625 176.000 -0.321 0.000 1.062 157 Q CA -0.592 55.079 55.803 -0.221 0.000 0.806 157 Q CB 1.941 30.698 28.738 0.031 0.000 1.312 157 Q HN 0.407 nan 8.270 nan 0.000 0.431 158 Y N 0.522 120.914 120.300 0.154 0.000 2.536 158 Y HA 0.367 4.918 4.550 0.000 0.000 0.347 158 Y C -1.771 173.757 175.900 -0.622 0.000 1.000 158 Y CA -2.465 55.466 58.100 -0.281 0.000 1.051 158 Y CB 1.263 39.262 38.460 -0.768 0.000 1.259 158 Y HN 0.484 nan 8.280 nan 0.000 0.468 159 P HA -0.040 nan 4.420 nan 0.000 0.258 159 P C -1.266 175.954 177.300 -0.133 0.000 1.319 159 P CA 1.022 63.438 63.100 -1.140 0.000 0.785 159 P CB -0.448 30.625 31.700 -1.045 0.000 1.252 160 Y N -3.274 117.120 120.300 0.157 0.000 2.689 160 Y HA 0.572 5.122 4.550 0.000 0.000 0.333 160 Y C -0.800 175.096 175.900 -0.007 0.000 1.208 160 Y CA -1.822 56.348 58.100 0.117 0.000 1.055 160 Y CB 0.479 38.905 38.460 -0.056 0.000 1.304 160 Y HN -0.386 nan 8.280 nan 0.000 0.455 161 I N 3.291 123.764 120.570 -0.162 0.000 2.306 161 I HA 0.354 4.524 4.170 0.000 0.000 0.288 161 I C -2.389 173.641 176.117 -0.146 0.000 1.036 161 I CA -1.873 59.246 61.300 -0.302 0.000 1.221 161 I CB 1.053 38.650 38.000 -0.671 0.000 1.385 161 I HN 0.380 nan 8.210 nan 0.000 0.472 162 P HA 0.025 nan 4.420 nan 0.000 0.265 162 P C 0.770 177.907 177.300 -0.271 0.000 1.193 162 P CA -0.034 62.968 63.100 -0.164 0.000 0.765 162 P CB 0.936 32.450 31.700 -0.310 0.000 0.823 163 A N 3.246 125.975 122.820 -0.151 0.000 1.997 163 A HA -0.249 4.071 4.320 0.000 0.000 0.221 163 A C 1.530 179.057 177.584 -0.096 0.000 1.172 163 A CA 2.229 54.199 52.037 -0.111 0.000 0.645 163 A CB -1.609 17.359 19.000 -0.053 0.000 0.813 163 A HN 0.853 nan 8.150 nan 0.000 0.454 164 H N -2.741 116.290 119.070 -0.065 0.000 2.555 164 H HA 0.527 5.083 4.556 0.000 0.000 0.283 164 H C -0.039 175.257 175.328 -0.052 0.000 1.037 164 H CA -0.385 55.632 56.048 -0.053 0.000 1.169 164 H CB -0.200 29.535 29.762 -0.045 0.000 1.375 164 H HN 0.251 nan 8.280 nan 0.000 0.582 165 I N 2.103 122.484 120.570 -0.315 0.000 2.433 165 I HA 0.113 4.283 4.170 0.000 0.000 0.292 165 I C 0.955 176.981 176.117 -0.152 0.000 1.001 165 I CA -0.203 60.950 61.300 -0.245 0.000 1.119 165 I CB 2.155 39.948 38.000 -0.344 0.000 1.289 165 I HN 0.510 nan 8.210 nan 0.000 0.438 166 T N 2.487 116.992 114.554 -0.082 0.000 3.071 166 T HA 0.230 4.580 4.350 0.000 0.000 0.239 166 T C 0.752 175.434 174.700 -0.030 0.000 0.997 166 T CA 0.145 62.213 62.100 -0.054 0.000 1.134 166 T CB 0.438 69.299 68.868 -0.011 0.000 0.928 166 T HN 0.271 nan 8.240 nan 0.000 0.453 167 K N 3.096 123.501 120.400 0.008 0.000 2.499 167 K HA 0.445 4.765 4.320 0.000 0.000 0.215 167 K C -2.919 173.686 176.600 0.009 0.000 1.041 167 K CA -2.070 54.267 56.287 0.084 0.000 1.031 167 K CB 1.512 34.149 32.500 0.228 0.000 1.479 167 K HN 0.311 nan 8.250 nan 0.000 0.518 168 P HA 0.050 nan 4.420 nan 0.000 0.269 168 P C 0.703 177.919 177.300 -0.141 0.000 1.217 168 P CA -0.209 62.860 63.100 -0.052 0.000 0.783 168 P CB 0.877 32.635 31.700 0.097 0.000 0.898 169 K N 0.467 120.691 120.400 -0.294 0.000 2.211 169 K HA 0.071 4.391 4.320 0.000 0.000 0.201 169 K C 0.611 177.165 176.600 -0.077 0.000 1.052 169 K CA 1.059 57.043 56.287 -0.506 0.000 0.973 169 K CB 0.318 32.350 32.500 -0.780 0.000 0.766 169 K HN 0.562 nan 8.250 nan 0.000 0.466 170 E N 0.118 120.351 120.200 0.055 0.000 2.321 170 E HA 0.135 4.485 4.350 0.000 0.000 0.278 170 E C -1.645 175.086 176.600 0.219 0.000 0.902 170 E CA -0.396 56.091 56.400 0.145 0.000 0.758 170 E CB 1.653 31.419 29.700 0.111 0.000 1.213 170 E HN 0.176 nan 8.360 nan 0.000 0.426 171 H N 4.155 123.264 119.070 0.065 0.000 2.539 171 H HA 0.389 4.946 4.556 0.000 0.000 0.332 171 H C -1.211 174.035 175.328 -0.136 0.000 1.031 171 H CA -0.778 55.213 56.048 -0.095 0.000 1.206 171 H CB 1.392 31.163 29.762 0.016 0.000 1.446 171 H HN 0.260 nan 8.280 nan 0.000 0.496 172 K N 5.014 125.244 120.400 -0.284 0.000 2.307 172 K HA 0.248 4.569 4.320 0.000 0.000 0.263 172 K C -1.177 175.173 176.600 -0.416 0.000 0.973 172 K CA -0.743 55.372 56.287 -0.287 0.000 0.846 172 K CB 1.226 33.655 32.500 -0.118 0.000 1.100 172 K HN 0.532 nan 8.250 nan 0.000 0.438 173 K N 5.163 125.321 120.400 -0.403 0.000 2.324 173 K HA 0.435 4.755 4.320 0.000 0.000 0.253 173 K C -1.271 175.115 176.600 -0.358 0.000 0.932 173 K CA -0.669 55.365 56.287 -0.422 0.000 0.799 173 K CB 0.969 33.181 32.500 -0.480 0.000 1.154 173 K HN 0.479 nan 8.250 nan 0.000 0.425 174 L N 4.709 125.672 121.223 -0.432 0.000 2.322 174 L HA 0.555 4.895 4.340 0.000 0.000 0.281 174 L C -1.001 175.585 176.870 -0.474 0.000 1.014 174 L CA -0.928 53.739 54.840 -0.288 0.000 0.815 174 L CB 1.070 43.059 42.059 -0.116 0.000 1.247 174 L HN 0.554 nan 8.230 nan 0.000 0.421 175 F N 2.783 122.715 119.950 -0.031 0.000 2.493 175 F HA 0.354 4.881 4.527 0.000 0.000 0.329 175 F C 0.011 175.799 175.800 -0.020 0.000 1.126 175 F CA -0.997 56.998 58.000 -0.009 0.000 0.937 175 F CB 1.788 40.773 39.000 -0.025 0.000 1.146 175 F HN 0.219 nan 8.300 nan 0.000 0.442 176 L N 4.862 126.173 121.223 0.147 0.000 2.534 176 L HA 0.283 4.623 4.340 0.000 0.000 0.271 176 L C -0.630 176.272 176.870 0.054 0.000 1.178 176 L CA 0.125 54.985 54.840 0.033 0.000 0.907 176 L CB 0.213 42.201 42.059 -0.119 0.000 1.164 176 L HN 0.381 nan 8.230 nan 0.000 0.482 177 V N 6.223 126.155 119.914 0.031 0.000 2.350 177 V HA 0.320 4.440 4.120 0.000 0.000 0.276 177 V C 0.182 176.319 176.094 0.072 0.000 1.028 177 V CA -0.641 61.699 62.300 0.067 0.000 0.860 177 V CB 1.046 32.903 31.823 0.058 0.000 0.990 177 V HN 0.756 nan 8.190 nan 0.000 0.453 178 Q N 4.673 124.530 119.800 0.095 0.000 2.307 178 Q HA 0.455 4.795 4.340 0.000 0.000 0.259 178 Q C -0.672 175.429 176.000 0.169 0.000 0.998 178 Q CA -0.186 55.675 55.803 0.097 0.000 0.923 178 Q CB 1.275 30.059 28.738 0.077 0.000 1.196 178 Q HN 0.612 nan 8.270 nan 0.000 0.416 179 L N 2.867 124.197 121.223 0.178 0.000 2.417 179 L HA 0.099 4.439 4.340 0.000 0.000 0.268 179 L C 0.325 177.415 176.870 0.366 0.000 1.158 179 L CA -0.561 54.434 54.840 0.259 0.000 0.819 179 L CB 0.544 42.678 42.059 0.126 0.000 1.112 179 L HN 0.553 nan 8.230 nan 0.000 0.458 180 Q N 0.821 120.812 119.800 0.318 0.000 2.308 180 Q HA 0.070 4.411 4.340 0.000 0.000 0.207 180 Q C 0.820 176.967 176.000 0.246 0.000 1.035 180 Q CA -0.345 55.614 55.803 0.260 0.000 1.008 180 Q CB 0.468 29.251 28.738 0.075 0.000 1.168 180 Q HN 0.529 nan 8.270 nan 0.000 0.565 181 E N 0.534 120.631 120.200 -0.172 0.000 2.045 181 E HA -0.229 4.121 4.350 0.000 0.000 0.212 181 E C -0.574 175.636 176.600 -0.649 0.000 1.039 181 E CA 1.696 57.513 56.400 -0.971 0.000 0.860 181 E CB 0.220 29.495 29.700 -0.709 0.000 0.776 181 E HN 0.460 nan 8.360 nan 0.000 0.467 182 K N -0.859 119.307 120.400 -0.390 0.000 2.328 182 K HA 0.778 5.098 4.320 0.000 0.000 0.246 182 K C -1.312 175.174 176.600 -0.189 0.000 0.955 182 K CA -0.701 55.361 56.287 -0.375 0.000 0.817 182 K CB 2.383 34.669 32.500 -0.357 0.000 1.208 182 K HN 0.176 nan 8.250 nan 0.000 0.432 183 A N 1.777 124.487 122.820 -0.183 0.000 2.594 183 A HA 0.452 4.772 4.320 0.000 0.000 0.296 183 A C -1.977 175.205 177.584 -0.669 0.000 1.056 183 A CA -0.865 50.923 52.037 -0.415 0.000 0.693 183 A CB 1.340 20.049 19.000 -0.486 0.000 1.278 183 A HN 0.725 nan 8.150 nan 0.000 0.408 184 L N 1.828 122.617 121.223 -0.724 0.000 2.307 184 L HA 0.876 5.216 4.340 0.000 0.000 0.284 184 L C -1.481 174.947 176.870 -0.737 0.000 1.023 184 L CA -0.605 53.860 54.840 -0.625 0.000 0.810 184 L CB 0.761 42.622 42.059 -0.330 0.000 1.231 184 L HN 0.710 nan 8.230 nan 0.000 0.423 185 F N 3.221 123.047 119.950 -0.206 0.000 2.631 185 F HA 0.850 5.377 4.527 0.000 0.000 0.350 185 F C 0.162 176.000 175.800 0.063 0.000 1.080 185 F CA -0.709 57.277 58.000 -0.024 0.000 1.026 185 F CB 1.756 40.805 39.000 0.081 0.000 1.347 185 F HN 0.458 nan 8.300 nan 0.000 0.501 186 A N 0.485 123.513 122.820 0.346 0.000 2.437 186 A HA 0.697 5.017 4.320 0.000 0.000 0.293 186 A C -1.705 176.008 177.584 0.215 0.000 1.038 186 A CA -0.647 51.529 52.037 0.233 0.000 0.708 186 A CB 0.878 19.969 19.000 0.151 0.000 1.251 186 A HN 0.462 nan 8.150 nan 0.000 0.409 187 V N 2.970 122.998 119.914 0.190 0.000 2.567 187 V HA 0.385 4.505 4.120 0.000 0.000 0.289 187 V C -2.290 173.882 176.094 0.130 0.000 1.049 187 V CA -1.903 60.486 62.300 0.147 0.000 0.969 187 V CB 1.333 33.236 31.823 0.134 0.000 0.995 187 V HN 0.750 nan 8.190 nan 0.000 0.471 188 P HA 0.063 nan 4.420 nan 0.000 0.264 188 P C 0.667 178.034 177.300 0.112 0.000 1.193 188 P CA 0.003 63.189 63.100 0.143 0.000 0.763 188 P CB 0.462 32.300 31.700 0.229 0.000 0.810 189 K N 4.115 124.553 120.400 0.065 0.000 2.286 189 K HA -0.217 4.103 4.320 0.000 0.000 0.203 189 K C 1.238 177.823 176.600 -0.024 0.000 1.045 189 K CA 1.502 57.808 56.287 0.032 0.000 0.935 189 K CB -0.116 32.402 32.500 0.030 0.000 0.737 189 K HN 0.477 nan 8.250 nan 0.000 0.460 190 N N -0.821 117.823 118.700 -0.093 0.000 2.412 190 N HA -0.104 4.636 4.740 0.000 0.000 0.184 190 N C -0.300 174.992 175.510 -0.364 0.000 1.101 190 N CA 0.388 53.267 53.050 -0.285 0.000 0.881 190 N CB 0.012 38.169 38.487 -0.551 0.000 0.969 190 N HN 0.109 nan 8.380 nan 0.000 0.459 191 Y N 0.575 120.820 120.300 -0.093 0.000 2.487 191 Y HA 0.431 4.981 4.550 0.000 0.000 0.337 191 Y C 0.387 176.252 175.900 -0.058 0.000 1.076 191 Y CA -0.928 57.125 58.100 -0.079 0.000 1.115 191 Y CB 1.795 40.217 38.460 -0.063 0.000 1.235 191 Y HN -0.317 nan 8.280 nan 0.000 0.468 192 K N 2.070 122.551 120.400 0.135 0.000 2.156 192 K HA 0.546 4.866 4.320 0.000 0.000 0.254 192 K C -1.726 174.896 176.600 0.037 0.000 0.950 192 K CA -1.005 55.313 56.287 0.052 0.000 0.849 192 K CB 1.927 34.431 32.500 0.007 0.000 1.100 192 K HN 0.345 nan 8.250 nan 0.000 0.434 193 L N 3.032 124.243 121.223 -0.021 0.000 2.325 193 L HA 0.449 4.789 4.340 0.000 0.000 0.281 193 L C -1.071 175.731 176.870 -0.113 0.000 1.004 193 L CA -0.618 54.171 54.840 -0.085 0.000 0.823 193 L CB 1.646 43.607 42.059 -0.163 0.000 1.236 193 L HN 0.426 nan 8.230 nan 0.000 0.415 194 V N 4.506 124.391 119.914 -0.049 0.000 2.994 194 V HA 0.913 5.034 4.120 0.000 0.000 0.318 194 V C -0.378 175.658 176.094 -0.098 0.000 1.085 194 V CA -0.161 62.118 62.300 -0.035 0.000 0.998 194 V CB 2.102 33.998 31.823 0.122 0.000 1.063 194 V HN 0.932 nan 8.190 nan 0.000 0.447 195 A N 4.396 127.156 122.820 -0.101 0.000 2.644 195 A HA 0.829 5.149 4.320 0.000 0.000 0.343 195 A C 0.100 177.675 177.584 -0.016 0.000 1.324 195 A CA 0.018 52.000 52.037 -0.091 0.000 0.846 195 A CB 0.205 19.119 19.000 -0.142 0.000 1.128 195 A HN 1.632 nan 8.150 nan 0.000 0.484 196 A N 4.848 127.596 122.820 -0.120 0.000 2.444 196 A HA 0.612 4.932 4.320 0.000 0.000 0.273 196 A C -2.139 175.253 177.584 -0.320 0.000 1.136 196 A CA -1.164 50.722 52.037 -0.252 0.000 0.799 196 A CB -0.266 18.449 19.000 -0.476 0.000 1.081 196 A HN 0.561 nan 8.150 nan 0.000 0.509 197 P HA 0.108 nan 4.420 nan 0.000 0.272 197 P C 0.920 177.787 177.300 -0.722 0.000 1.240 197 P CA -0.383 62.163 63.100 -0.922 0.000 0.791 197 P CB 0.728 31.815 31.700 -1.021 0.000 0.978 198 L N 0.551 121.442 121.223 -0.555 0.000 2.017 198 L HA -0.169 4.171 4.340 0.000 0.000 0.208 198 L C 2.576 179.300 176.870 -0.245 0.000 1.073 198 L CA 1.852 56.500 54.840 -0.320 0.000 0.745 198 L CB -0.994 40.962 42.059 -0.170 0.000 0.894 198 L HN 0.393 nan 8.230 nan 0.000 0.432 199 F N -0.782 119.097 119.950 -0.119 0.000 2.451 199 F HA -0.065 4.462 4.527 0.000 0.000 0.299 199 F C 2.256 178.045 175.800 -0.019 0.000 1.101 199 F CA 0.579 58.560 58.000 -0.031 0.000 1.436 199 F CB -0.521 38.461 39.000 -0.030 0.000 1.074 199 F HN -0.049 nan 8.300 nan 0.000 0.553 200 E N 1.613 121.487 120.200 -0.544 0.000 2.110 200 E HA -0.108 4.243 4.350 0.000 0.000 0.193 200 E C 2.062 178.535 176.600 -0.212 0.000 0.988 200 E CA 1.297 57.508 56.400 -0.315 0.000 0.804 200 E CB -0.258 29.142 29.700 -0.500 0.000 0.745 200 E HN 0.608 nan 8.360 nan 0.000 0.458 201 L N -0.918 120.106 121.223 -0.331 0.000 2.298 201 L HA 0.048 4.388 4.340 0.000 0.000 0.209 201 L C 0.952 177.795 176.870 -0.045 0.000 1.084 201 L CA -0.252 54.379 54.840 -0.349 0.000 0.816 201 L CB -0.256 41.512 42.059 -0.484 0.000 0.967 201 L HN 0.013 nan 8.230 nan 0.000 0.460 202 Y N 2.893 123.145 120.300 -0.080 0.000 2.810 202 Y HA -0.153 4.397 4.550 0.000 0.000 0.332 202 Y C 0.804 176.722 175.900 0.029 0.000 1.243 202 Y CA 0.053 58.149 58.100 -0.006 0.000 1.537 202 Y CB -0.186 38.292 38.460 0.031 0.000 1.265 202 Y HN 0.189 nan 8.280 nan 0.000 0.572 203 D N 3.717 123.776 120.400 -0.569 0.000 2.704 203 D HA -0.284 4.356 4.640 0.000 0.000 0.232 203 D C -0.959 175.243 176.300 -0.164 0.000 1.183 203 D CA 1.229 54.952 54.000 -0.462 0.000 0.647 203 D CB -1.225 39.165 40.800 -0.683 0.000 1.013 203 D HN 0.627 nan 8.370 nan 0.000 0.415 204 N N -0.915 117.751 118.700 -0.057 0.000 2.646 204 N HA 0.423 5.163 4.740 0.000 0.000 0.303 204 N C 1.016 176.562 175.510 0.059 0.000 1.921 204 N CA 0.324 53.400 53.050 0.043 0.000 0.872 204 N CB 0.136 38.718 38.487 0.158 0.000 1.327 204 N HN 0.162 nan 8.380 nan 0.000 0.492 205 A N 0.954 123.777 122.820 0.005 0.000 1.892 205 A HA -0.044 4.276 4.320 0.000 0.000 0.218 205 A C -0.491 177.087 177.584 -0.010 0.000 1.188 205 A CA 1.460 53.496 52.037 -0.001 0.000 0.631 205 A CB -1.180 17.816 19.000 -0.007 0.000 0.822 205 A HN 0.361 nan 8.150 nan 0.000 0.447 206 P HA -0.151 nan 4.420 nan 0.000 0.214 206 P C 1.749 178.998 177.300 -0.084 0.000 1.163 206 P CA 1.951 65.031 63.100 -0.032 0.000 0.889 206 P CB -0.469 31.217 31.700 -0.023 0.000 0.790 207 G N -2.733 105.985 108.800 -0.137 0.000 2.422 207 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 207 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 207 G C 0.702 175.171 174.900 -0.717 0.000 1.140 207 G CA 0.780 45.621 45.100 -0.433 0.000 0.775 207 G HN 0.296 nan 8.290 nan 0.000 0.545 208 Y N -0.789 119.458 120.300 -0.089 0.000 2.437 208 Y HA 0.433 4.983 4.550 0.000 0.000 0.266 208 Y C 1.257 177.068 175.900 -0.149 0.000 1.077 208 Y CA -0.169 57.846 58.100 -0.142 0.000 1.235 208 Y CB 1.032 39.355 38.460 -0.230 0.000 1.303 208 Y HN 0.425 nan 8.280 nan 0.000 0.536 209 G N 1.056 109.845 108.800 -0.018 0.000 2.612 209 G HA2 -0.138 3.822 3.960 0.000 0.000 0.686 209 G HA3 -0.138 3.822 3.960 0.000 0.000 0.686 209 G C -2.236 172.589 174.900 -0.126 0.000 1.274 209 G CA -0.543 44.504 45.100 -0.089 0.000 0.849 209 G HN -0.099 nan 8.290 nan 0.000 0.595 210 P HA -0.071 nan 4.420 nan 0.000 0.215 210 P C 2.107 179.177 177.300 -0.384 0.000 1.157 210 P CA 1.746 64.729 63.100 -0.196 0.000 0.863 210 P CB 0.140 31.713 31.700 -0.211 0.000 0.787 211 I N -0.088 120.042 120.570 -0.732 0.000 2.094 211 I HA -0.208 3.962 4.170 0.000 0.000 0.234 211 I C 2.777 178.665 176.117 -0.380 0.000 1.063 211 I CA 1.390 62.145 61.300 -0.908 0.000 1.328 211 I CB -0.890 36.493 38.000 -1.029 0.000 1.058 211 I HN -0.215 nan 8.210 nan 0.000 0.400 212 I N 1.269 121.662 120.570 -0.295 0.000 2.236 212 I HA -0.309 3.861 4.170 0.000 0.000 0.249 212 I C 2.617 178.649 176.117 -0.142 0.000 1.102 212 I CA 1.958 63.143 61.300 -0.191 0.000 1.365 212 I CB -0.688 37.221 38.000 -0.153 0.000 1.051 212 I HN 0.387 nan 8.210 nan 0.000 0.420 213 S N -0.124 115.518 115.700 -0.097 0.000 2.561 213 S HA -0.055 4.415 4.470 0.000 0.000 0.225 213 S C 1.704 176.305 174.600 0.001 0.000 0.977 213 S CA 0.661 58.831 58.200 -0.051 0.000 0.926 213 S CB -0.360 62.835 63.200 -0.008 0.000 0.769 213 S HN 0.548 nan 8.310 nan 0.000 0.533 214 S N 0.438 116.152 115.700 0.024 0.000 2.557 214 S HA 0.352 4.823 4.470 0.000 0.000 0.223 214 S C 1.322 175.988 174.600 0.111 0.000 0.969 214 S CA -0.477 57.794 58.200 0.117 0.000 0.927 214 S CB -0.566 62.772 63.200 0.229 0.000 0.806 214 S HN 0.472 nan 8.310 nan 0.000 0.489 215 L N 0.963 122.210 121.223 0.041 0.000 2.056 215 L HA 0.064 4.404 4.340 0.000 0.000 0.207 215 L C -0.686 176.225 176.870 0.068 0.000 1.078 215 L CA 1.005 55.869 54.840 0.040 0.000 0.749 215 L CB -1.766 40.272 42.059 -0.035 0.000 0.901 215 L HN 0.233 nan 8.230 nan 0.000 0.433 216 P HA -0.242 nan 4.420 nan 0.000 0.217 216 P C 1.393 178.749 177.300 0.094 0.000 1.162 216 P CA 1.529 64.664 63.100 0.059 0.000 0.901 216 P CB 0.024 31.782 31.700 0.097 0.000 0.793 217 Q N -0.780 119.094 119.800 0.124 0.000 2.020 217 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 217 Q C 2.215 178.279 176.000 0.107 0.000 0.982 217 Q CA 1.257 57.128 55.803 0.114 0.000 0.838 217 Q CB -1.243 27.578 28.738 0.139 0.000 0.899 217 Q HN 0.227 nan 8.270 nan 0.000 0.423 218 L N -0.038 121.260 121.223 0.125 0.000 2.349 218 L HA -0.139 4.202 4.340 0.000 0.000 0.220 218 L C 1.580 178.565 176.870 0.191 0.000 1.130 218 L CA 0.729 55.647 54.840 0.130 0.000 0.791 218 L CB -0.240 41.908 42.059 0.148 0.000 0.918 218 L HN 0.265 nan 8.230 nan 0.000 0.444 219 L N -1.679 119.691 121.223 0.245 0.000 2.590 219 L HA 0.064 4.405 4.340 0.000 0.000 0.227 219 L C 2.455 179.566 176.870 0.402 0.000 1.099 219 L CA 0.406 55.529 54.840 0.471 0.000 0.872 219 L CB -0.147 42.173 42.059 0.435 0.000 1.088 219 L HN 0.220 nan 8.230 nan 0.000 0.479 220 S N 1.236 117.052 115.700 0.194 0.000 2.537 220 S HA -0.173 4.297 4.470 0.000 0.000 0.240 220 S C 1.961 176.585 174.600 0.040 0.000 0.981 220 S CA 0.790 59.069 58.200 0.132 0.000 0.948 220 S CB -0.222 63.018 63.200 0.067 0.000 0.759 220 S HN 0.621 nan 8.310 nan 0.000 0.531 221 R N -0.977 119.472 120.500 -0.085 0.000 2.223 221 R HA 0.262 4.602 4.340 0.000 0.000 0.198 221 R C -0.339 175.757 176.300 -0.339 0.000 0.984 221 R CA -0.193 55.761 56.100 -0.243 0.000 1.018 221 R CB -0.419 29.662 30.300 -0.366 0.000 0.945 221 R HN 0.375 nan 8.270 nan 0.000 0.479 222 F N 2.486 122.315 119.950 -0.201 0.000 2.443 222 F HA 0.140 4.667 4.527 0.000 0.000 0.353 222 F C 0.615 176.078 175.800 -0.562 0.000 1.101 222 F CA -0.888 56.822 58.000 -0.482 0.000 1.226 222 F CB 0.434 38.910 39.000 -0.873 0.000 1.140 222 F HN -0.016 nan 8.300 nan 0.000 0.557 223 N N 3.304 121.845 118.700 -0.265 0.000 2.439 223 N HA 0.169 4.909 4.740 0.000 0.000 0.243 223 N C -1.360 173.973 175.510 -0.296 0.000 1.088 223 N CA -0.161 52.773 53.050 -0.194 0.000 0.940 223 N CB -0.244 38.183 38.487 -0.100 0.000 1.180 223 N HN 0.234 nan 8.380 nan 0.000 0.505 224 F N 3.736 123.632 119.950 -0.089 0.000 2.404 224 F HA 0.408 4.935 4.527 0.000 0.000 0.345 224 F C 0.496 175.989 175.800 -0.511 0.000 1.110 224 F CA -0.683 57.126 58.000 -0.319 0.000 1.130 224 F CB 0.744 39.494 39.000 -0.417 0.000 1.129 224 F HN 0.220 nan 8.300 nan 0.000 0.500 225 I N 4.319 124.707 120.570 -0.302 0.000 2.412 225 I HA 0.209 4.379 4.170 0.000 0.000 0.296 225 I C -0.846 174.963 176.117 -0.513 0.000 0.987 225 I CA -1.257 59.854 61.300 -0.315 0.000 1.180 225 I CB 1.136 39.055 38.000 -0.135 0.000 1.340 225 I HN 0.457 nan 8.210 nan 0.000 0.455 226 Y N 4.710 124.880 120.300 -0.216 0.000 2.478 226 Y HA 0.379 4.930 4.550 0.000 0.000 0.329 226 Y C 0.734 176.519 175.900 -0.191 0.000 0.967 226 Y CA -0.640 57.104 58.100 -0.594 0.000 1.255 226 Y CB 0.476 38.327 38.460 -1.016 0.000 1.103 226 Y HN 0.470 nan 8.280 nan 0.000 0.497 227 N N 0.000 118.825 118.700 0.208 0.000 1.763 227 N HA 0.000 4.740 4.740 0.000 0.000 0.220 227 N CA 0.000 53.248 53.050 0.329 0.000 0.885 227 N CB 0.000 38.749 38.487 0.437 0.000 1.341 227 N HN 0.000 nan 8.380 nan 0.000 0.667