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 1amh_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcQEN SVPYQVSLNX XSGYHFcGGS LINDQWVVSA AHcYKSRIQX DATA SEQUENCE VRLGEHNINV LEGNEQFVNA AKIIKHPNFD RKTLNNDIML IKLSSPVKLN DATA SEQUENCE ARVATVALPS XScAPXAGTQ cLISGWGNTL SSGVNEPDLL QcLDAPLLPQ DATA SEQUENCE ADcEASYPGK ITDNMVcVFL EGKSScQGDS GGPVVcNGEX XXXLQGIVSW DATA SEQUENCE GYXGcLPDNP GVYTKVcNYV DWIQDTIAAN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.135 176.117 0.030 0.000 1.063 16 I CA 0.000 61.319 61.300 0.032 0.000 1.566 16 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 17 V N 1.601 121.545 119.914 0.051 0.000 2.713 17 V HA 0.773 4.846 4.120 -0.079 0.000 0.307 17 V C 1.161 177.278 176.094 0.038 0.000 1.052 17 V CA -0.026 62.300 62.300 0.044 0.000 0.967 17 V CB 1.257 33.113 31.823 0.055 0.000 1.019 17 V HN 1.152 nan 8.190 nan 0.000 0.459 18 G N 1.495 110.311 108.800 0.026 0.000 2.341 18 G HA2 -0.050 3.863 3.960 -0.079 0.000 0.292 18 G HA3 -0.050 3.863 3.960 -0.079 0.000 0.292 18 G C 0.390 175.310 174.900 0.034 0.000 1.021 18 G CA 0.504 45.614 45.100 0.017 0.000 0.905 18 G HN 1.525 nan 8.290 nan 0.000 0.508 19 G N -0.996 107.824 108.800 0.033 0.000 3.107 19 G HA2 0.921 4.833 3.960 -0.079 0.000 0.232 19 G HA3 0.921 4.833 3.960 -0.079 0.000 0.232 19 G C -0.617 174.335 174.900 0.086 0.000 1.339 19 G CA -0.557 44.558 45.100 0.025 0.000 1.033 19 G HN 1.215 nan 8.290 nan 0.000 0.567 20 Y N -2.496 117.801 120.300 -0.005 0.000 2.524 20 Y HA 0.684 5.187 4.550 -0.077 0.000 0.347 20 Y C -0.068 175.824 175.900 -0.013 0.000 1.005 20 Y CA -1.394 56.702 58.100 -0.006 0.000 1.025 20 Y CB 0.749 39.209 38.460 -0.001 0.000 1.275 20 Y HN 0.428 nan 8.280 nan 0.000 0.460 21 T N 3.033 117.653 114.554 0.110 0.000 2.867 21 T HA 0.144 4.447 4.350 -0.079 0.000 0.297 21 T C 0.023 174.806 174.700 0.139 0.000 0.989 21 T CA -0.137 61.992 62.100 0.048 0.000 1.159 21 T CB -0.534 68.388 68.868 0.090 0.000 0.928 21 T HN 0.786 nan 8.240 nan 0.000 0.538 22 c N 4.269 122.892 118.600 0.038 0.000 2.657 22 c HA 0.157 4.680 4.570 -0.079 0.000 0.404 22 c C 1.244 175.453 174.090 0.199 0.000 1.291 22 c CA -0.977 55.418 56.329 0.109 0.000 2.218 22 c CB -0.322 42.185 42.510 -0.006 0.000 2.687 22 c HN 0.721 nan 8.230 nan 0.000 0.634 23 Q N 0.998 120.868 119.800 0.117 0.000 2.330 23 Q HA 0.057 4.350 4.340 -0.079 0.000 0.279 23 Q C 0.219 176.129 176.000 -0.149 0.000 1.024 23 Q CA 0.278 56.088 55.803 0.010 0.000 0.900 23 Q CB 0.504 29.248 28.738 0.010 0.000 1.221 23 Q HN 0.700 nan 8.270 nan 0.000 0.396 24 E N 2.611 122.600 120.200 -0.352 0.000 2.752 24 E HA -0.222 4.081 4.350 -0.079 0.000 0.241 24 E C -0.714 175.706 176.600 -0.301 0.000 1.016 24 E CA 0.358 56.368 56.400 -0.649 0.000 0.952 24 E CB -0.239 29.210 29.700 -0.419 0.000 0.921 24 E HN 0.566 nan 8.360 nan 0.000 0.515 25 N N 2.411 120.968 118.700 -0.239 0.000 2.738 25 N HA -0.227 4.466 4.740 -0.079 0.000 0.249 25 N C 0.066 175.526 175.510 -0.084 0.000 1.047 25 N CA 0.878 53.873 53.050 -0.093 0.000 0.707 25 N CB -0.875 37.571 38.487 -0.068 0.000 0.937 25 N HN 0.499 nan 8.380 nan 0.000 0.545 26 S N -2.848 112.802 115.700 -0.085 0.000 2.524 26 S HA 0.200 4.622 4.470 -0.079 0.000 0.216 26 S C 0.561 175.094 174.600 -0.113 0.000 0.987 26 S CA 0.044 58.206 58.200 -0.063 0.000 0.909 26 S CB 0.782 63.968 63.200 -0.023 0.000 0.781 26 S HN 0.106 nan 8.310 nan 0.000 0.521 27 V N 3.338 123.125 119.914 -0.212 0.000 2.326 27 V HA 0.346 4.418 4.120 -0.079 0.000 0.254 27 V C -2.066 173.703 176.094 -0.542 0.000 1.022 27 V CA -1.447 60.542 62.300 -0.519 0.000 1.074 27 V CB 0.764 32.281 31.823 -0.510 0.000 1.305 27 V HN 0.172 nan 8.190 nan 0.000 0.506 28 P HA -0.124 nan 4.420 nan 0.000 0.225 28 P C 1.024 178.270 177.300 -0.089 0.000 1.148 28 P CA 1.148 64.164 63.100 -0.140 0.000 0.779 28 P CB -0.052 31.634 31.700 -0.024 0.000 0.780 29 Y N -1.542 118.784 120.300 0.043 0.000 2.482 29 Y HA 0.344 4.848 4.550 -0.078 0.000 0.270 29 Y C 1.059 176.995 175.900 0.059 0.000 1.152 29 Y CA -1.079 57.050 58.100 0.048 0.000 1.292 29 Y CB -1.306 37.176 38.460 0.036 0.000 1.070 29 Y HN -0.137 nan 8.280 nan 0.000 0.528 30 Q N 2.775 122.537 119.800 -0.062 0.000 2.296 30 Q HA 0.438 4.731 4.340 -0.079 0.000 0.262 30 Q C -0.382 175.714 176.000 0.160 0.000 0.981 30 Q CA -0.524 55.312 55.803 0.055 0.000 0.905 30 Q CB 1.248 29.915 28.738 -0.119 0.000 1.186 30 Q HN 0.348 nan 8.270 nan 0.000 0.399 31 V N 0.835 120.867 119.914 0.197 0.000 3.103 31 V HA 0.844 4.916 4.120 -0.079 0.000 0.318 31 V C -0.750 175.478 176.094 0.225 0.000 1.114 31 V CA -0.759 61.653 62.300 0.186 0.000 1.020 31 V CB 2.093 33.981 31.823 0.107 0.000 1.085 31 V HN 0.702 nan 8.190 nan 0.000 0.446 32 S N 1.759 117.519 115.700 0.101 0.000 2.659 32 S HA 0.654 5.077 4.470 -0.079 0.000 0.312 32 S C -1.017 173.488 174.600 -0.158 0.000 1.114 32 S CA -0.513 57.703 58.200 0.026 0.000 1.063 32 S CB 0.604 63.708 63.200 -0.160 0.000 0.996 32 S HN 0.713 nan 8.310 nan 0.000 0.478 33 L N 5.305 126.317 121.223 -0.352 0.000 2.369 33 L HA 0.464 4.756 4.340 -0.079 0.000 0.279 33 L C 0.533 176.979 176.870 -0.707 0.000 1.108 33 L CA 0.437 54.918 54.840 -0.598 0.000 0.852 33 L CB 0.167 41.653 42.059 -0.954 0.000 1.169 33 L HN 0.783 nan 8.230 nan 0.000 0.452 38 G N 1.251 110.041 108.800 -0.016 0.000 2.308 38 G HA2 -0.223 3.690 3.960 -0.079 0.000 0.221 38 G HA3 -0.223 3.690 3.960 -0.079 0.000 0.221 38 G C -0.338 174.675 174.900 0.189 0.000 1.032 38 G CA 0.554 45.711 45.100 0.095 0.000 0.623 38 G HN 1.401 nan 8.290 nan 0.000 0.506 39 Y N -0.856 119.453 120.300 0.014 0.000 2.552 39 Y HA 0.757 5.263 4.550 -0.074 0.000 0.337 39 Y C -0.383 175.587 175.900 0.117 0.000 1.094 39 Y CA -1.580 56.545 58.100 0.041 0.000 1.028 39 Y CB 0.225 38.711 38.460 0.044 0.000 1.321 39 Y HN 0.521 nan 8.280 nan 0.000 0.456 40 H N 3.333 122.381 119.070 -0.037 0.000 2.964 40 H HA 0.236 4.745 4.556 -0.079 0.000 0.328 40 H C -0.117 175.194 175.328 -0.028 0.000 1.030 40 H CA 0.878 56.840 56.048 -0.145 0.000 1.445 40 H CB 0.497 30.150 29.762 -0.182 0.000 1.449 40 H HN 0.719 nan 8.280 nan 0.000 0.581 41 F N 0.858 120.289 119.950 -0.865 0.000 2.876 41 F HA 0.424 4.903 4.527 -0.080 0.000 0.344 41 F C -0.477 175.023 175.800 -0.500 0.000 1.029 41 F CA -0.640 57.028 58.000 -0.554 0.000 1.154 41 F CB 0.069 38.755 39.000 -0.524 0.000 1.040 41 F HN 0.489 nan 8.300 nan 0.000 0.576 42 c N 0.406 118.301 118.600 -1.175 0.000 3.320 42 c HA 0.840 5.363 4.570 -0.079 0.000 0.335 42 c C 0.409 174.261 174.090 -0.396 0.000 1.430 42 c CA -0.466 55.494 56.329 -0.615 0.000 1.271 42 c CB 1.264 43.444 42.510 -0.550 0.000 1.609 42 c HN 0.689 nan 8.230 nan 0.000 0.457 43 G N -0.566 108.185 108.800 -0.081 0.000 2.600 43 G HA2 0.853 4.766 3.960 -0.079 0.000 0.303 43 G HA3 0.853 4.766 3.960 -0.079 0.000 0.303 43 G C -0.537 174.373 174.900 0.017 0.000 1.253 43 G CA 0.148 45.300 45.100 0.088 0.000 0.974 43 G HN 1.382 nan 8.290 nan 0.000 0.483 44 G N -1.438 107.406 108.800 0.073 0.000 2.619 44 G HA2 0.590 4.502 3.960 -0.079 0.000 0.305 44 G HA3 0.590 4.502 3.960 -0.079 0.000 0.305 44 G C -1.396 173.577 174.900 0.122 0.000 1.330 44 G CA -0.267 44.872 45.100 0.064 0.000 0.789 44 G HN 0.977 nan 8.290 nan 0.000 0.487 45 S N -0.891 114.882 115.700 0.121 0.000 2.547 45 S HA 0.534 4.957 4.470 -0.079 0.000 0.281 45 S C -1.170 173.517 174.600 0.145 0.000 1.118 45 S CA -0.459 57.840 58.200 0.166 0.000 0.947 45 S CB 1.837 65.120 63.200 0.137 0.000 1.053 45 S HN 0.696 nan 8.310 nan 0.000 0.482 46 L N 4.333 125.657 121.223 0.169 0.000 2.319 46 L HA 0.469 4.762 4.340 -0.079 0.000 0.280 46 L C 0.616 177.563 176.870 0.129 0.000 1.099 46 L CA 0.253 55.180 54.840 0.145 0.000 0.828 46 L CB 0.257 42.402 42.059 0.143 0.000 1.150 46 L HN 0.820 nan 8.230 nan 0.000 0.442 47 I N 0.830 121.476 120.570 0.127 0.000 4.187 47 I HA 0.438 4.561 4.170 -0.079 0.000 0.326 47 I C -0.160 176.014 176.117 0.096 0.000 1.302 47 I CA -0.218 61.137 61.300 0.093 0.000 1.196 47 I CB 0.071 38.115 38.000 0.074 0.000 1.095 47 I HN 0.683 nan 8.210 nan 0.000 0.411 48 N N -0.034 118.749 118.700 0.137 0.000 3.227 48 N HA 0.058 4.750 4.740 -0.079 0.000 0.241 48 N C -0.432 175.159 175.510 0.135 0.000 1.480 48 N CA -0.194 52.935 53.050 0.132 0.000 0.886 48 N CB 0.273 38.847 38.487 0.146 0.000 1.406 48 N HN 0.014 nan 8.380 nan 0.000 0.514 49 D N -1.235 119.229 120.400 0.107 0.000 2.368 49 D HA -0.075 4.518 4.640 -0.079 0.000 0.250 49 D C 0.203 176.534 176.300 0.052 0.000 1.142 49 D CA 0.909 54.952 54.000 0.072 0.000 0.925 49 D CB -0.002 40.830 40.800 0.053 0.000 0.896 49 D HN 0.686 nan 8.370 nan 0.000 0.525 50 Q N -1.731 118.114 119.800 0.075 0.000 1.778 50 Q HA 0.151 4.444 4.340 -0.079 0.000 0.170 50 Q C -1.422 174.433 176.000 -0.242 0.000 0.765 50 Q CA -0.429 55.329 55.803 -0.075 0.000 0.842 50 Q CB 0.522 29.199 28.738 -0.102 0.000 1.226 50 Q HN 0.181 nan 8.270 nan 0.000 0.387 51 W N 0.227 121.530 121.300 0.005 0.000 2.957 51 W HA 0.631 5.268 4.660 -0.038 0.000 0.336 51 W C -0.815 175.713 176.519 0.014 0.000 1.087 51 W CA -0.618 56.728 57.345 0.001 0.000 1.235 51 W CB 1.758 31.210 29.460 -0.012 0.000 1.399 51 W HN -0.224 nan 8.180 nan 0.000 0.480 52 V N 3.588 123.646 119.914 0.240 0.000 2.769 52 V HA 0.599 4.672 4.120 -0.079 0.000 0.312 52 V C -0.872 175.327 176.094 0.175 0.000 1.061 52 V CA -1.190 61.206 62.300 0.161 0.000 0.931 52 V CB 1.917 33.791 31.823 0.084 0.000 1.010 52 V HN 0.304 nan 8.190 nan 0.000 0.433 53 V N 3.391 123.385 119.914 0.134 0.000 2.513 53 V HA 0.886 4.959 4.120 -0.079 0.000 0.299 53 V C -0.155 175.983 176.094 0.074 0.000 1.035 53 V CA 0.417 62.788 62.300 0.119 0.000 0.889 53 V CB 1.919 33.807 31.823 0.108 0.000 0.988 53 V HN 1.037 nan 8.190 nan 0.000 0.440 54 S N 4.049 119.779 115.700 0.051 0.000 2.752 54 S HA 0.859 5.281 4.470 -0.079 0.000 0.284 54 S C -0.562 174.013 174.600 -0.041 0.000 1.189 54 S CA -0.009 58.190 58.200 -0.003 0.000 0.835 54 S CB 1.690 64.869 63.200 -0.035 0.000 1.192 54 S HN 1.514 nan 8.310 nan 0.000 0.506 55 A N 0.751 123.510 122.820 -0.101 0.000 2.354 55 A HA 0.710 4.983 4.320 -0.079 0.000 0.269 55 A C 1.208 178.644 177.584 -0.246 0.000 1.109 55 A CA 0.250 52.196 52.037 -0.152 0.000 0.800 55 A CB 0.237 19.136 19.000 -0.167 0.000 1.045 55 A HN 1.339 nan 8.150 nan 0.000 0.489 56 A N 1.118 123.702 122.820 -0.393 0.000 2.015 56 A HA -0.130 4.142 4.320 -0.079 0.000 0.219 56 A C 1.708 179.024 177.584 -0.447 0.000 1.163 56 A CA 1.655 53.316 52.037 -0.627 0.000 0.646 56 A CB -0.897 17.246 19.000 -1.429 0.000 0.806 56 A HN 1.069 nan 8.150 nan 0.000 0.448 57 H N -2.301 116.597 119.070 -0.288 0.000 2.563 57 H HA 0.025 4.536 4.556 -0.076 0.000 0.272 57 H C 0.980 176.386 175.328 0.130 0.000 1.005 57 H CA 1.126 57.218 56.048 0.074 0.000 1.171 57 H CB -0.640 29.252 29.762 0.215 0.000 1.351 57 H HN 0.373 nan 8.280 nan 0.000 0.602 58 c N 1.323 119.798 118.600 -0.209 0.000 2.693 58 c HA 0.127 4.650 4.570 -0.079 0.000 0.286 58 c C 0.530 174.735 174.090 0.192 0.000 1.277 58 c CA -0.725 55.600 56.329 -0.007 0.000 1.705 58 c CB -2.342 40.083 42.510 -0.142 0.000 1.879 58 c HN 0.525 nan 8.230 nan 0.000 0.607 59 Y N 2.907 123.216 120.300 0.016 0.000 2.442 59 Y HA 0.366 4.860 4.550 -0.093 0.000 0.330 59 Y C 0.333 176.241 175.900 0.013 0.000 1.129 59 Y CA 0.809 58.925 58.100 0.027 0.000 1.365 59 Y CB 0.115 38.580 38.460 0.009 0.000 1.233 59 Y HN 0.232 nan 8.280 nan 0.000 0.529 60 K N 2.664 122.744 120.400 -0.533 0.000 2.532 60 K HA 0.206 4.478 4.320 -0.079 0.000 0.265 60 K C 0.455 176.657 176.600 -0.663 0.000 0.948 60 K CA -0.168 55.838 56.287 -0.468 0.000 0.842 60 K CB 2.117 34.393 32.500 -0.374 0.000 1.392 60 K HN 0.643 nan 8.250 nan 0.000 0.436 61 S N 0.696 116.162 115.700 -0.389 0.000 2.428 61 S HA 0.016 4.438 4.470 -0.079 0.000 0.230 61 S C 0.643 175.124 174.600 -0.197 0.000 1.014 61 S CA 0.517 58.558 58.200 -0.266 0.000 0.957 61 S CB 0.070 63.209 63.200 -0.100 0.000 0.784 61 S HN 0.393 nan 8.310 nan 0.000 0.499 62 R N 0.744 121.138 120.500 -0.176 0.000 2.473 62 R HA 0.601 4.894 4.340 -0.079 0.000 0.303 62 R C -1.477 174.758 176.300 -0.109 0.000 1.002 62 R CA -0.318 55.709 56.100 -0.122 0.000 0.884 62 R CB 1.031 31.277 30.300 -0.090 0.000 1.173 62 R HN 0.349 nan 8.270 nan 0.000 0.464 63 I N 1.811 122.328 120.570 -0.088 0.000 2.498 63 I HA 0.315 4.437 4.170 -0.079 0.000 0.290 63 I C 0.194 176.274 176.117 -0.061 0.000 1.032 63 I CA -0.708 60.568 61.300 -0.040 0.000 1.073 63 I CB 2.539 40.524 38.000 -0.026 0.000 1.251 63 I HN 0.373 nan 8.210 nan 0.000 0.426 67 R N 4.182 124.670 120.500 -0.021 0.000 2.343 67 R HA 0.830 5.123 4.340 -0.079 0.000 0.320 67 R C -1.323 175.071 176.300 0.158 0.000 0.956 67 R CA -0.622 55.552 56.100 0.124 0.000 0.836 67 R CB 1.796 32.021 30.300 -0.124 0.000 1.151 67 R HN 0.512 nan 8.270 nan 0.000 0.450 68 L N 0.373 121.721 121.223 0.209 0.000 2.303 68 L HA 0.585 4.878 4.340 -0.079 0.000 0.266 68 L C 1.023 177.971 176.870 0.129 0.000 1.011 68 L CA -0.429 54.497 54.840 0.145 0.000 0.818 68 L CB 1.576 43.697 42.059 0.104 0.000 1.326 68 L HN 0.811 nan 8.230 nan 0.000 0.435 69 G N 0.444 109.312 108.800 0.113 0.000 2.350 69 G HA2 -0.242 3.671 3.960 -0.079 0.000 0.298 69 G HA3 -0.242 3.671 3.960 -0.079 0.000 0.298 69 G C -0.179 174.796 174.900 0.124 0.000 1.037 69 G CA 0.214 45.368 45.100 0.090 0.000 1.074 69 G HN 0.627 nan 8.290 nan 0.000 0.511 70 E N -1.769 118.551 120.200 0.201 0.000 2.266 70 E HA 0.647 4.950 4.350 -0.079 0.000 0.268 70 E C 0.594 177.447 176.600 0.421 0.000 0.879 70 E CA -0.950 55.593 56.400 0.238 0.000 0.762 70 E CB 1.344 31.129 29.700 0.141 0.000 1.199 70 E HN 0.331 nan 8.360 nan 0.000 0.422 71 H N 2.021 121.239 119.070 0.247 0.000 2.247 71 H HA 0.259 4.767 4.556 -0.080 0.000 0.267 71 H C -0.013 175.520 175.328 0.342 0.000 0.952 71 H CA 0.229 56.442 56.048 0.274 0.000 1.250 71 H CB 0.556 30.395 29.762 0.128 0.000 1.441 71 H HN 0.309 nan 8.280 nan 0.000 0.553 72 N N 1.516 120.337 118.700 0.202 0.000 2.602 72 N HA 0.015 4.708 4.740 -0.079 0.000 0.238 72 N C 0.767 176.276 175.510 -0.001 0.000 1.084 72 N CA 0.023 53.121 53.050 0.080 0.000 0.952 72 N CB -0.091 38.450 38.487 0.090 0.000 1.244 72 N HN 0.557 nan 8.380 nan 0.000 0.512 73 I N 2.959 123.436 120.570 -0.156 0.000 2.800 73 I HA -0.208 3.915 4.170 -0.079 0.000 0.266 73 I C 0.317 176.314 176.117 -0.199 0.000 1.249 73 I CA 1.037 62.109 61.300 -0.381 0.000 1.458 73 I CB 0.136 37.607 38.000 -0.882 0.000 1.093 73 I HN 0.470 nan 8.210 nan 0.000 0.466 74 N N -1.346 117.292 118.700 -0.102 0.000 2.203 74 N HA 0.193 4.886 4.740 -0.079 0.000 0.207 74 N C -1.038 174.467 175.510 -0.007 0.000 1.130 74 N CA -0.123 52.897 53.050 -0.050 0.000 0.861 74 N CB 1.325 39.792 38.487 -0.033 0.000 1.005 74 N HN -0.041 nan 8.380 nan 0.000 0.507 75 V N 1.212 121.131 119.914 0.009 0.000 2.808 75 V HA 0.294 4.367 4.120 -0.079 0.000 0.308 75 V C -0.935 175.186 176.094 0.046 0.000 1.099 75 V CA -0.906 61.412 62.300 0.030 0.000 0.920 75 V CB 2.436 34.279 31.823 0.034 0.000 1.014 75 V HN -0.025 nan 8.190 nan 0.000 0.425 76 L N 3.701 124.951 121.223 0.045 0.000 2.385 76 L HA 0.323 4.616 4.340 -0.079 0.000 0.281 76 L C 1.198 178.081 176.870 0.022 0.000 1.106 76 L CA 0.672 55.534 54.840 0.037 0.000 0.856 76 L CB 0.407 42.481 42.059 0.025 0.000 1.186 76 L HN 0.713 nan 8.230 nan 0.000 0.453 77 E N 1.834 122.048 120.200 0.023 0.000 2.190 77 E HA 0.167 4.470 4.350 -0.079 0.000 0.191 77 E C 1.568 178.166 176.600 -0.003 0.000 0.978 77 E CA 0.752 57.165 56.400 0.022 0.000 0.839 77 E CB 0.190 29.918 29.700 0.046 0.000 0.787 77 E HN 0.925 nan 8.360 nan 0.000 0.473 78 G N 1.084 109.867 108.800 -0.028 0.000 2.352 78 G HA2 -0.236 3.677 3.960 -0.079 0.000 0.204 78 G HA3 -0.236 3.677 3.960 -0.079 0.000 0.204 78 G C 0.518 175.384 174.900 -0.057 0.000 1.004 78 G CA 0.090 45.163 45.100 -0.045 0.000 0.648 78 G HN 0.295 nan 8.290 nan 0.000 0.491 79 N N 1.303 119.979 118.700 -0.041 0.000 2.327 79 N HA 0.222 4.914 4.740 -0.079 0.000 0.231 79 N C -0.093 175.386 175.510 -0.052 0.000 1.130 79 N CA 0.235 53.262 53.050 -0.038 0.000 0.845 79 N CB 0.638 39.117 38.487 -0.014 0.000 1.073 79 N HN 0.544 nan 8.380 nan 0.000 0.496 80 E N 0.688 120.821 120.200 -0.111 0.000 2.232 80 E HA 0.372 4.675 4.350 -0.079 0.000 0.265 80 E C -0.615 175.818 176.600 -0.277 0.000 1.001 80 E CA -0.474 55.827 56.400 -0.165 0.000 0.870 80 E CB 1.320 30.887 29.700 -0.222 0.000 1.175 80 E HN 0.129 nan 8.360 nan 0.000 0.407 81 Q N 0.899 120.563 119.800 -0.226 0.000 2.289 81 Q HA 0.426 4.718 4.340 -0.079 0.000 0.270 81 Q C -1.508 174.518 176.000 0.044 0.000 1.038 81 Q CA -0.689 55.009 55.803 -0.175 0.000 0.812 81 Q CB 1.618 30.333 28.738 -0.039 0.000 1.300 81 Q HN 0.344 nan 8.270 nan 0.000 0.427 82 F N 1.586 121.522 119.950 -0.023 0.000 2.449 82 F HA 0.551 5.029 4.527 -0.081 0.000 0.342 82 F C -0.345 175.436 175.800 -0.033 0.000 1.127 82 F CA -1.216 56.766 58.000 -0.031 0.000 0.975 82 F CB 1.583 40.564 39.000 -0.032 0.000 1.146 82 F HN 0.147 nan 8.300 nan 0.000 0.444 83 V N 3.432 123.434 119.914 0.145 0.000 2.638 83 V HA 0.408 4.481 4.120 -0.079 0.000 0.306 83 V C -0.164 175.932 176.094 0.004 0.000 1.052 83 V CA -1.191 61.139 62.300 0.050 0.000 0.885 83 V CB 1.849 33.682 31.823 0.017 0.000 0.999 83 V HN 0.551 nan 8.190 nan 0.000 0.424 84 N N 2.063 120.754 118.700 -0.014 0.000 2.444 84 N HA 0.473 5.166 4.740 -0.079 0.000 0.255 84 N C 0.129 175.600 175.510 -0.066 0.000 1.255 84 N CA -0.058 52.967 53.050 -0.041 0.000 0.933 84 N CB 1.201 39.665 38.487 -0.038 0.000 1.143 84 N HN 0.948 nan 8.380 nan 0.000 0.453 85 A N 0.087 122.860 122.820 -0.077 0.000 2.320 85 A HA 0.559 4.832 4.320 -0.079 0.000 0.287 85 A C 0.835 178.359 177.584 -0.100 0.000 1.181 85 A CA -0.278 51.699 52.037 -0.100 0.000 0.831 85 A CB 0.331 19.275 19.000 -0.094 0.000 1.102 85 A HN 0.726 nan 8.150 nan 0.000 0.513 86 A N 2.370 125.112 122.820 -0.129 0.000 2.044 86 A HA 0.353 4.626 4.320 -0.079 0.000 0.213 86 A C 0.927 178.454 177.584 -0.095 0.000 1.169 86 A CA 1.135 53.106 52.037 -0.110 0.000 0.724 86 A CB 0.062 18.983 19.000 -0.132 0.000 0.840 86 A HN 0.715 nan 8.150 nan 0.000 0.463 87 K N 0.020 120.349 120.400 -0.119 0.000 2.571 87 K HA 0.555 4.828 4.320 -0.079 0.000 0.252 87 K C -2.034 174.554 176.600 -0.021 0.000 0.956 87 K CA -0.400 55.853 56.287 -0.056 0.000 0.822 87 K CB 1.230 33.700 32.500 -0.050 0.000 1.286 87 K HN 0.196 nan 8.250 nan 0.000 0.439 88 I N 5.951 126.557 120.570 0.060 0.000 2.362 88 I HA 0.403 4.526 4.170 -0.079 0.000 0.289 88 I C -0.406 175.854 176.117 0.239 0.000 0.994 88 I CA -0.818 60.564 61.300 0.136 0.000 1.158 88 I CB 1.396 39.456 38.000 0.100 0.000 1.315 88 I HN 0.434 nan 8.210 nan 0.000 0.451 89 I N 6.664 127.385 120.570 0.251 0.000 2.382 89 I HA 0.334 4.457 4.170 -0.079 0.000 0.285 89 I C 0.043 176.337 176.117 0.295 0.000 1.007 89 I CA -0.647 60.805 61.300 0.254 0.000 1.142 89 I CB 1.188 39.326 38.000 0.229 0.000 1.289 89 I HN 0.519 nan 8.210 nan 0.000 0.453 90 K N 3.690 124.220 120.400 0.216 0.000 2.107 90 K HA 0.254 4.527 4.320 -0.079 0.000 0.251 90 K C 0.131 176.866 176.600 0.226 0.000 1.012 90 K CA -0.707 55.666 56.287 0.143 0.000 0.920 90 K CB 0.732 33.209 32.500 -0.039 0.000 1.033 90 K HN 0.493 nan 8.250 nan 0.000 0.478 91 H N 2.572 121.633 119.070 -0.016 0.000 2.848 91 H HA 0.027 4.521 4.556 -0.105 0.000 0.317 91 H C -1.902 173.426 175.328 -0.000 0.000 1.046 91 H CA -1.452 54.496 56.048 -0.167 0.000 1.470 91 H CB 1.180 30.611 29.762 -0.551 0.000 1.483 91 H HN 0.321 nan 8.280 nan 0.000 0.548 92 P HA -0.184 nan 4.420 nan 0.000 0.218 92 P C 0.134 177.422 177.300 -0.021 0.000 1.152 92 P CA 1.673 64.694 63.100 -0.130 0.000 0.857 92 P CB 0.274 31.865 31.700 -0.181 0.000 0.787 93 N N -2.068 116.666 118.700 0.056 0.000 2.295 93 N HA 0.084 4.777 4.740 -0.079 0.000 0.221 93 N C -0.195 175.477 175.510 0.270 0.000 1.129 93 N CA -0.278 52.898 53.050 0.210 0.000 0.836 93 N CB -0.700 37.946 38.487 0.265 0.000 1.040 93 N HN 0.072 nan 8.380 nan 0.000 0.494 94 F N 1.905 121.921 119.950 0.110 0.000 2.578 94 F HA 0.081 4.573 4.527 -0.059 0.000 0.381 94 F C 0.353 176.148 175.800 -0.009 0.000 1.069 94 F CA -0.748 57.266 58.000 0.024 0.000 1.231 94 F CB 0.387 39.388 39.000 0.002 0.000 1.086 94 F HN 0.020 nan 8.300 nan 0.000 0.564 95 D N 5.823 125.854 120.400 -0.615 0.000 2.454 95 D HA 0.207 4.800 4.640 -0.079 0.000 0.225 95 D C 0.834 176.547 176.300 -0.979 0.000 1.081 95 D CA -0.413 53.221 54.000 -0.610 0.000 0.864 95 D CB 0.829 41.450 40.800 -0.297 0.000 1.040 95 D HN 0.551 nan 8.370 nan 0.000 0.517 96 R N 2.341 122.281 120.500 -0.933 0.000 2.193 96 R HA -0.068 4.225 4.340 -0.079 0.000 0.229 96 R C 1.665 177.730 176.300 -0.391 0.000 1.110 96 R CA 1.131 56.824 56.100 -0.678 0.000 0.988 96 R CB 0.065 30.157 30.300 -0.348 0.000 0.871 96 R HN 0.352 nan 8.270 nan 0.000 0.458 97 K N -0.775 119.418 120.400 -0.344 0.000 2.067 97 K HA 0.024 4.297 4.320 -0.079 0.000 0.203 97 K C 1.468 177.882 176.600 -0.309 0.000 1.048 97 K CA 1.589 57.717 56.287 -0.265 0.000 0.954 97 K CB 0.208 32.587 32.500 -0.201 0.000 0.737 97 K HN 0.283 nan 8.250 nan 0.000 0.444 98 T N -1.299 113.066 114.554 -0.314 0.000 3.092 98 T HA 0.275 4.578 4.350 -0.079 0.000 0.258 98 T C 0.656 175.147 174.700 -0.348 0.000 1.031 98 T CA -0.394 61.508 62.100 -0.330 0.000 0.925 98 T CB -0.208 68.534 68.868 -0.209 0.000 1.036 98 T HN 0.137 nan 8.240 nan 0.000 0.544 99 L N 0.657 121.680 121.223 -0.333 0.000 3.858 99 L HA -0.197 4.095 4.340 -0.079 0.000 0.425 99 L C 0.222 177.129 176.870 0.062 0.000 1.177 99 L CA 0.083 54.851 54.840 -0.121 0.000 0.943 99 L CB -1.936 39.999 42.059 -0.207 0.000 1.861 99 L HN 0.439 nan 8.230 nan 0.000 0.985 100 N N 1.162 119.848 118.700 -0.024 0.000 2.530 100 N HA 0.168 4.861 4.740 -0.079 0.000 0.273 100 N C 0.709 176.295 175.510 0.125 0.000 1.173 100 N CA 0.638 53.717 53.050 0.048 0.000 0.967 100 N CB 0.450 38.929 38.487 -0.013 0.000 1.109 100 N HN 0.258 nan 8.380 nan 0.000 0.453 101 N N 0.297 119.049 118.700 0.087 0.000 2.735 101 N HA -0.227 4.466 4.740 -0.079 0.000 0.248 101 N C -1.417 174.055 175.510 -0.062 0.000 1.083 101 N CA 0.544 53.541 53.050 -0.088 0.000 0.703 101 N CB -0.824 37.560 38.487 -0.172 0.000 1.005 101 N HN 0.577 nan 8.380 nan 0.000 0.550 102 D N 1.296 121.740 120.400 0.073 0.000 2.597 102 D HA 0.250 4.843 4.640 -0.079 0.000 0.228 102 D C -0.296 175.877 176.300 -0.212 0.000 1.120 102 D CA 0.311 54.324 54.000 0.022 0.000 1.083 102 D CB -0.106 40.844 40.800 0.250 0.000 1.116 102 D HN 0.464 nan 8.370 nan 0.000 0.487 103 I N 1.491 121.830 120.570 -0.384 0.000 2.802 103 I HA 0.470 4.592 4.170 -0.079 0.000 0.298 103 I C -1.733 174.260 176.117 -0.205 0.000 1.176 103 I CA -1.043 60.059 61.300 -0.330 0.000 1.025 103 I CB 1.883 39.555 38.000 -0.547 0.000 1.243 103 I HN 0.130 nan 8.210 nan 0.000 0.424 104 M N 7.585 127.176 119.600 -0.015 0.000 2.413 104 M HA 0.522 4.954 4.480 -0.079 0.000 0.287 104 M C -2.376 174.061 176.300 0.228 0.000 1.186 104 M CA -0.632 54.755 55.300 0.144 0.000 0.927 104 M CB 2.296 34.928 32.600 0.053 0.000 1.715 104 M HN 0.531 nan 8.290 nan 0.000 0.478 105 L N 4.536 125.945 121.223 0.311 0.000 2.331 105 L HA 0.685 4.978 4.340 -0.079 0.000 0.275 105 L C -1.026 176.024 176.870 0.299 0.000 1.022 105 L CA -0.879 54.142 54.840 0.303 0.000 0.812 105 L CB 2.138 44.351 42.059 0.255 0.000 1.257 105 L HN 0.713 nan 8.230 nan 0.000 0.435 106 I N 2.431 123.166 120.570 0.275 0.000 2.499 106 I HA 0.304 4.427 4.170 -0.079 0.000 0.288 106 I C -0.499 175.523 176.117 -0.158 0.000 1.048 106 I CA -0.590 60.754 61.300 0.073 0.000 1.062 106 I CB 2.318 40.331 38.000 0.021 0.000 1.238 106 I HN 0.497 nan 8.210 nan 0.000 0.426 107 K N 7.195 127.300 120.400 -0.493 0.000 2.211 107 K HA 0.592 4.865 4.320 -0.079 0.000 0.275 107 K C -1.041 175.261 176.600 -0.496 0.000 1.024 107 K CA -0.529 55.165 56.287 -0.987 0.000 0.887 107 K CB 1.019 32.750 32.500 -1.281 0.000 1.084 107 K HN 0.547 nan 8.250 nan 0.000 0.463 108 L N 3.039 124.004 121.223 -0.430 0.000 2.395 108 L HA 0.144 4.437 4.340 -0.079 0.000 0.269 108 L C 1.328 178.076 176.870 -0.204 0.000 1.133 108 L CA -0.415 54.286 54.840 -0.232 0.000 0.812 108 L CB 1.530 43.495 42.059 -0.157 0.000 1.125 108 L HN 0.791 nan 8.230 nan 0.000 0.452 109 S N 0.113 115.734 115.700 -0.132 0.000 2.447 109 S HA -0.035 4.388 4.470 -0.079 0.000 0.233 109 S C 0.409 174.961 174.600 -0.079 0.000 1.006 109 S CA 0.660 58.800 58.200 -0.099 0.000 0.957 109 S CB 0.047 63.207 63.200 -0.067 0.000 0.773 109 S HN 0.678 nan 8.310 nan 0.000 0.507 110 S N 1.019 116.676 115.700 -0.072 0.000 2.546 110 S HA 0.441 4.864 4.470 -0.079 0.000 0.272 110 S C -2.987 171.585 174.600 -0.046 0.000 1.140 110 S CA -1.226 56.944 58.200 -0.050 0.000 0.920 110 S CB 1.901 65.083 63.200 -0.031 0.000 1.083 110 S HN -0.040 nan 8.310 nan 0.000 0.476 111 P HA 0.129 nan 4.420 nan 0.000 0.265 111 P C -0.280 177.016 177.300 -0.007 0.000 1.193 111 P CA -0.350 62.740 63.100 -0.018 0.000 0.765 111 P CB 0.113 31.811 31.700 -0.003 0.000 0.823 112 V N 0.639 120.555 119.914 0.002 0.000 2.607 112 V HA 0.371 4.444 4.120 -0.079 0.000 0.289 112 V C 0.359 176.460 176.094 0.012 0.000 1.053 112 V CA -0.803 61.502 62.300 0.009 0.000 0.996 112 V CB 0.619 32.454 31.823 0.021 0.000 0.995 112 V HN 0.188 nan 8.190 nan 0.000 0.476 113 K N 5.161 125.565 120.400 0.006 0.000 2.220 113 K HA 0.434 4.706 4.320 -0.079 0.000 0.283 113 K C -0.323 176.284 176.600 0.011 0.000 1.098 113 K CA 0.059 56.349 56.287 0.005 0.000 0.928 113 K CB 0.278 32.775 32.500 -0.004 0.000 1.214 113 K HN 0.729 nan 8.250 nan 0.000 0.442 114 L N 3.514 124.749 121.223 0.020 0.000 2.456 114 L HA -0.009 4.284 4.340 -0.079 0.000 0.272 114 L C 0.892 177.774 176.870 0.019 0.000 1.189 114 L CA 0.218 55.074 54.840 0.026 0.000 0.846 114 L CB 0.052 42.131 42.059 0.033 0.000 1.111 114 L HN 0.748 nan 8.230 nan 0.000 0.475 115 N N 1.307 120.019 118.700 0.021 0.000 3.667 115 N HA 0.385 5.077 4.740 -0.079 0.000 0.347 115 N C 0.070 175.591 175.510 0.018 0.000 1.550 115 N CA -0.178 52.881 53.050 0.015 0.000 0.731 115 N CB 0.409 38.900 38.487 0.006 0.000 2.741 115 N HN 0.274 nan 8.380 nan 0.000 0.555 116 A N -0.860 121.966 122.820 0.011 0.000 1.935 116 A HA 0.117 4.389 4.320 -0.079 0.000 0.214 116 A C 1.728 179.316 177.584 0.006 0.000 1.178 116 A CA 0.743 52.785 52.037 0.009 0.000 0.640 116 A CB -0.421 18.580 19.000 0.001 0.000 0.825 116 A HN 0.443 nan 8.150 nan 0.000 0.447 117 R N -0.605 119.897 120.500 0.004 0.000 2.127 117 R HA 0.123 4.416 4.340 -0.079 0.000 0.217 117 R C -0.256 176.053 176.300 0.015 0.000 1.074 117 R CA 0.628 56.730 56.100 0.003 0.000 0.991 117 R CB -0.429 29.873 30.300 0.004 0.000 0.895 117 R HN 0.299 nan 8.270 nan 0.000 0.450 118 V N 1.455 121.384 119.914 0.024 0.000 2.349 118 V HA 0.639 4.711 4.120 -0.079 0.000 0.284 118 V C -0.289 175.836 176.094 0.052 0.000 1.014 118 V CA -0.765 61.559 62.300 0.040 0.000 0.826 118 V CB 1.188 33.033 31.823 0.038 0.000 1.009 118 V HN 0.263 nan 8.190 nan 0.000 0.431 119 A N 3.344 126.209 122.820 0.074 0.000 2.566 119 A HA 0.945 5.218 4.320 -0.079 0.000 0.292 119 A C 0.093 177.765 177.584 0.147 0.000 1.112 119 A CA -0.177 51.917 52.037 0.095 0.000 0.707 119 A CB 1.871 20.925 19.000 0.090 0.000 1.302 119 A HN 0.766 nan 8.150 nan 0.000 0.409 120 T N -1.799 112.831 114.554 0.127 0.000 2.771 120 T HA 0.618 4.920 4.350 -0.079 0.000 0.290 120 T C -0.042 174.731 174.700 0.122 0.000 1.005 120 T CA -0.079 62.096 62.100 0.125 0.000 0.944 120 T CB 1.054 69.970 68.868 0.080 0.000 1.147 120 T HN 1.909 nan 8.240 nan 0.000 0.534 121 V N -0.515 119.416 119.914 0.029 0.000 2.932 121 V HA 0.699 4.772 4.120 -0.079 0.000 0.307 121 V C -0.482 175.563 176.094 -0.082 0.000 1.147 121 V CA -0.700 61.531 62.300 -0.115 0.000 0.951 121 V CB 1.524 33.100 31.823 -0.411 0.000 1.031 121 V HN 1.460 nan 8.190 nan 0.000 0.426 122 A N 6.128 128.895 122.820 -0.088 0.000 2.340 122 A HA 0.753 5.026 4.320 -0.079 0.000 0.268 122 A C -0.313 177.237 177.584 -0.057 0.000 1.100 122 A CA -0.488 51.518 52.037 -0.053 0.000 0.803 122 A CB 0.377 19.352 19.000 -0.042 0.000 1.043 122 A HN 0.929 nan 8.150 nan 0.000 0.488 123 L N 2.483 123.689 121.223 -0.029 0.000 2.395 123 L HA 0.297 4.590 4.340 -0.079 0.000 0.269 123 L C -1.909 174.953 176.870 -0.014 0.000 1.133 123 L CA -1.774 53.058 54.840 -0.013 0.000 0.812 123 L CB 0.707 42.768 42.059 0.003 0.000 1.125 123 L HN 0.474 nan 8.230 nan 0.000 0.452 124 P HA 0.084 nan 4.420 nan 0.000 0.267 124 P C -0.635 176.661 177.300 -0.007 0.000 1.205 124 P CA -0.068 63.025 63.100 -0.011 0.000 0.765 124 P CB 0.766 32.463 31.700 -0.006 0.000 0.828 128 c N 2.507 121.096 118.600 -0.020 0.000 2.499 128 c HA 0.793 5.316 4.570 -0.079 0.000 0.386 128 c C 1.382 175.458 174.090 -0.024 0.000 1.293 128 c CA -0.000 56.316 56.329 -0.022 0.000 1.884 128 c CB -0.650 41.845 42.510 -0.024 0.000 2.509 128 c HN 1.057 nan 8.230 nan 0.000 0.566 129 A N 6.742 129.545 122.820 -0.028 0.000 2.524 129 A HA 0.481 4.754 4.320 -0.079 0.000 0.250 129 A C -1.576 175.989 177.584 -0.031 0.000 1.078 129 A CA -0.466 51.552 52.037 -0.032 0.000 0.761 129 A CB -0.308 18.666 19.000 -0.043 0.000 1.012 129 A HN 0.757 nan 8.150 nan 0.000 0.500 133 G N 0.307 109.082 108.800 -0.041 0.000 2.258 133 G HA2 -0.096 3.817 3.960 -0.079 0.000 0.233 133 G HA3 -0.096 3.817 3.960 -0.079 0.000 0.233 133 G C 0.599 175.475 174.900 -0.040 0.000 1.006 133 G CA 0.629 45.708 45.100 -0.036 0.000 0.620 133 G HN 1.819 nan 8.290 nan 0.000 0.511 134 T N 3.282 117.810 114.554 -0.044 0.000 2.908 134 T HA 0.386 4.688 4.350 -0.079 0.000 0.301 134 T C 0.313 174.979 174.700 -0.056 0.000 1.019 134 T CA 0.378 62.452 62.100 -0.043 0.000 1.152 134 T CB 1.127 69.967 68.868 -0.046 0.000 0.966 134 T HN 0.299 nan 8.240 nan 0.000 0.540 135 Q N 1.369 121.145 119.800 -0.040 0.000 2.261 135 Q HA 0.412 4.705 4.340 -0.079 0.000 0.252 135 Q C -0.502 175.472 176.000 -0.043 0.000 0.915 135 Q CA -0.134 55.647 55.803 -0.036 0.000 0.915 135 Q CB 1.239 29.974 28.738 -0.005 0.000 1.204 135 Q HN 0.763 nan 8.270 nan 0.000 0.421 136 c N 1.984 120.549 118.600 -0.057 0.000 3.080 136 c HA 0.650 5.173 4.570 -0.079 0.000 0.307 136 c C -0.703 173.366 174.090 -0.035 0.000 1.311 136 c CA -0.921 55.368 56.329 -0.065 0.000 1.533 136 c CB 1.632 44.064 42.510 -0.131 0.000 1.970 136 c HN 0.790 nan 8.230 nan 0.000 0.467 137 L N 2.182 123.393 121.223 -0.020 0.000 2.341 137 L HA 0.777 5.069 4.340 -0.079 0.000 0.278 137 L C -0.995 175.865 176.870 -0.015 0.000 1.005 137 L CA -0.065 54.781 54.840 0.010 0.000 0.818 137 L CB 0.681 42.776 42.059 0.060 0.000 1.259 137 L HN 0.620 nan 8.230 nan 0.000 0.418 138 I N 4.154 124.704 120.570 -0.035 0.000 2.404 138 I HA 0.594 4.717 4.170 -0.079 0.000 0.293 138 I C -0.284 175.792 176.117 -0.069 0.000 0.992 138 I CA -0.308 60.970 61.300 -0.037 0.000 1.149 138 I CB 1.960 39.945 38.000 -0.026 0.000 1.315 138 I HN 0.763 nan 8.210 nan 0.000 0.446 139 S N 3.363 119.024 115.700 -0.066 0.000 2.632 139 S HA 1.026 5.449 4.470 -0.079 0.000 0.289 139 S C -0.360 174.129 174.600 -0.186 0.000 1.115 139 S CA -0.793 57.300 58.200 -0.177 0.000 0.889 139 S CB 2.490 65.560 63.200 -0.216 0.000 1.116 139 S HN 1.139 nan 8.310 nan 0.000 0.486 140 G N -0.526 108.051 108.800 -0.373 0.000 2.352 140 G HA2 0.305 4.218 3.960 -0.079 0.000 0.302 140 G HA3 0.305 4.218 3.960 -0.079 0.000 0.302 140 G C -1.572 173.073 174.900 -0.425 0.000 1.370 140 G CA -0.915 43.992 45.100 -0.322 0.000 0.918 140 G HN 0.648 nan 8.290 nan 0.000 0.610 141 W N 1.493 122.735 121.300 -0.097 0.000 2.937 141 W HA 0.440 5.049 4.660 -0.085 0.000 0.435 141 W C 1.053 177.545 176.519 -0.045 0.000 0.912 141 W CA -0.245 56.996 57.345 -0.173 0.000 2.209 141 W CB 0.854 30.038 29.460 -0.459 0.000 1.144 141 W HN 0.863 nan 8.180 nan 0.000 0.762 142 G N 1.328 110.236 108.800 0.180 0.000 2.683 142 G HA2 -0.076 3.837 3.960 -0.079 0.000 0.260 142 G HA3 -0.076 3.837 3.960 -0.079 0.000 0.260 142 G C -0.021 174.960 174.900 0.135 0.000 1.238 142 G CA -0.373 44.839 45.100 0.185 0.000 0.934 142 G HN 0.105 nan 8.290 nan 0.000 0.534 143 N N -1.402 117.376 118.700 0.131 0.000 2.454 143 N HA 0.127 4.820 4.740 -0.079 0.000 0.254 143 N C 1.155 176.712 175.510 0.078 0.000 1.228 143 N CA 0.769 53.880 53.050 0.103 0.000 0.900 143 N CB 0.844 39.392 38.487 0.103 0.000 1.089 143 N HN 0.422 nan 8.380 nan 0.000 0.449 144 T N 0.190 114.781 114.554 0.063 0.000 3.132 144 T HA 0.314 4.617 4.350 -0.079 0.000 0.274 144 T C 0.352 175.078 174.700 0.044 0.000 1.011 144 T CA -0.322 61.806 62.100 0.046 0.000 0.899 144 T CB -0.376 68.512 68.868 0.034 0.000 1.089 144 T HN 0.238 nan 8.240 nan 0.000 0.543 145 L N 1.515 122.768 121.223 0.049 0.000 2.342 145 L HA 0.496 4.789 4.340 -0.079 0.000 0.271 145 L C 1.173 178.072 176.870 0.047 0.000 1.008 145 L CA -0.827 54.039 54.840 0.043 0.000 0.818 145 L CB 2.271 44.353 42.059 0.040 0.000 1.296 145 L HN 0.158 nan 8.230 nan 0.000 0.427 146 S N -1.011 114.713 115.700 0.040 0.000 2.478 146 S HA 0.115 4.538 4.470 -0.079 0.000 0.222 146 S C 0.541 175.162 174.600 0.036 0.000 1.008 146 S CA -0.192 58.032 58.200 0.041 0.000 0.928 146 S CB 0.216 63.437 63.200 0.034 0.000 0.781 146 S HN 0.473 nan 8.310 nan 0.000 0.518 147 S N 0.702 116.421 115.700 0.031 0.000 2.733 147 S HA 0.714 5.137 4.470 -0.079 0.000 0.294 147 S C 0.156 174.772 174.600 0.028 0.000 1.149 147 S CA -0.202 58.014 58.200 0.027 0.000 1.034 147 S CB 1.226 64.438 63.200 0.020 0.000 1.015 147 S HN 0.974 nan 8.310 nan 0.000 0.486 148 G N 1.714 110.533 108.800 0.030 0.000 2.447 148 G HA2 0.049 3.962 3.960 -0.079 0.000 0.220 148 G HA3 0.049 3.962 3.960 -0.079 0.000 0.220 148 G C -1.549 173.374 174.900 0.038 0.000 1.261 148 G CA -0.379 44.740 45.100 0.030 0.000 1.000 148 G HN 1.110 nan 8.290 nan 0.000 0.515 149 V N 1.036 120.973 119.914 0.038 0.000 2.888 149 V HA 0.835 4.908 4.120 -0.079 0.000 0.309 149 V C -0.495 175.626 176.094 0.046 0.000 1.114 149 V CA -0.760 61.568 62.300 0.047 0.000 0.940 149 V CB 2.136 33.987 31.823 0.047 0.000 1.021 149 V HN 1.174 nan 8.190 nan 0.000 0.426 150 N N 2.297 121.030 118.700 0.055 0.000 2.697 150 N HA 0.124 4.817 4.740 -0.079 0.000 0.271 150 N C -1.340 174.211 175.510 0.068 0.000 1.149 150 N CA -0.314 52.768 53.050 0.053 0.000 0.939 150 N CB 2.453 40.967 38.487 0.044 0.000 1.534 150 N HN 0.929 nan 8.380 nan 0.000 0.556 151 E N 4.506 124.750 120.200 0.072 0.000 2.014 151 E HA 0.330 4.633 4.350 -0.079 0.000 0.275 151 E C -2.059 174.588 176.600 0.078 0.000 0.997 151 E CA -1.692 54.763 56.400 0.092 0.000 0.804 151 E CB 0.639 30.399 29.700 0.100 0.000 1.090 151 E HN 0.307 nan 8.360 nan 0.000 0.401 152 P HA 0.027 nan 4.420 nan 0.000 0.270 152 P C -0.288 177.082 177.300 0.116 0.000 1.223 152 P CA -0.107 63.042 63.100 0.083 0.000 0.785 152 P CB 0.840 32.578 31.700 0.064 0.000 0.923 153 D N 0.124 120.571 120.400 0.079 0.000 2.162 153 D HA 0.043 4.636 4.640 -0.079 0.000 0.205 153 D C 0.721 177.096 176.300 0.125 0.000 0.964 153 D CA 0.995 55.031 54.000 0.059 0.000 0.847 153 D CB -0.193 40.623 40.800 0.027 0.000 0.988 153 D HN 0.267 nan 8.370 nan 0.000 0.480 154 L N 1.124 122.374 121.223 0.046 0.000 2.357 154 L HA 0.244 4.537 4.340 -0.079 0.000 0.273 154 L C -0.031 176.710 176.870 -0.216 0.000 1.080 154 L CA -1.097 53.648 54.840 -0.157 0.000 0.803 154 L CB 1.071 43.002 42.059 -0.213 0.000 1.174 154 L HN -0.067 nan 8.230 nan 0.000 0.443 155 L N 3.053 123.962 121.223 -0.523 0.000 2.477 155 L HA 0.090 4.383 4.340 -0.079 0.000 0.272 155 L C -0.013 176.554 176.870 -0.505 0.000 1.157 155 L CA 0.518 54.827 54.840 -0.885 0.000 0.889 155 L CB 0.095 41.663 42.059 -0.818 0.000 1.158 155 L HN 0.482 nan 8.230 nan 0.000 0.473 156 Q N 4.045 123.559 119.800 -0.477 0.000 2.230 156 Q HA 0.409 4.702 4.340 -0.079 0.000 0.248 156 Q C -0.786 174.981 176.000 -0.389 0.000 0.915 156 Q CA -0.251 55.352 55.803 -0.333 0.000 0.900 156 Q CB 1.770 30.373 28.738 -0.225 0.000 1.229 156 Q HN 0.742 nan 8.270 nan 0.000 0.439 157 c N 1.692 119.975 118.600 -0.528 0.000 2.779 157 c HA 0.815 5.337 4.570 -0.079 0.000 0.314 157 c C -0.875 172.831 174.090 -0.640 0.000 1.231 157 c CA -0.633 55.321 56.329 -0.625 0.000 1.652 157 c CB 1.721 43.728 42.510 -0.839 0.000 2.198 157 c HN 0.770 nan 8.230 nan 0.000 0.483 158 L N 2.589 123.629 121.223 -0.305 0.000 2.588 158 L HA 0.479 4.772 4.340 -0.079 0.000 0.263 158 L C -1.696 175.220 176.870 0.078 0.000 0.935 158 L CA 0.084 54.897 54.840 -0.045 0.000 0.891 158 L CB 1.748 43.823 42.059 0.028 0.000 1.318 158 L HN 0.654 nan 8.230 nan 0.000 0.409 159 D N 5.165 125.690 120.400 0.208 0.000 2.274 159 D HA 0.692 5.285 4.640 -0.079 0.000 0.239 159 D C -0.562 175.877 176.300 0.231 0.000 1.104 159 D CA -0.021 54.092 54.000 0.188 0.000 0.840 159 D CB 2.026 42.954 40.800 0.213 0.000 1.100 159 D HN 0.729 nan 8.370 nan 0.000 0.477 160 A N 3.544 126.392 122.820 0.047 0.000 2.488 160 A HA 0.644 4.917 4.320 -0.079 0.000 0.298 160 A C -2.822 174.618 177.584 -0.240 0.000 1.044 160 A CA -1.361 50.560 52.037 -0.192 0.000 0.693 160 A CB 1.989 20.803 19.000 -0.311 0.000 1.272 160 A HN 0.206 nan 8.150 nan 0.000 0.402 161 P HA 0.330 nan 4.420 nan 0.000 0.275 161 P C -0.555 176.613 177.300 -0.219 0.000 1.266 161 P CA -0.331 62.645 63.100 -0.206 0.000 0.793 161 P CB 0.643 32.238 31.700 -0.176 0.000 1.074 162 L N 1.071 122.205 121.223 -0.149 0.000 2.297 162 L HA 0.301 4.594 4.340 -0.079 0.000 0.277 162 L C -0.211 176.605 176.870 -0.090 0.000 1.040 162 L CA -0.701 54.065 54.840 -0.125 0.000 0.867 162 L CB -0.366 41.632 42.059 -0.102 0.000 1.244 162 L HN 0.170 nan 8.230 nan 0.000 0.433 163 L N 5.985 127.155 121.223 -0.089 0.000 2.483 163 L HA 0.202 4.495 4.340 -0.079 0.000 0.276 163 L C -1.709 175.141 176.870 -0.033 0.000 1.213 163 L CA -1.623 53.183 54.840 -0.058 0.000 0.843 163 L CB -0.114 41.916 42.059 -0.048 0.000 1.107 163 L HN 0.437 nan 8.230 nan 0.000 0.487 164 P HA -0.025 nan 4.420 nan 0.000 0.271 164 P C -0.015 177.282 177.300 -0.005 0.000 1.233 164 P CA -0.280 62.812 63.100 -0.013 0.000 0.789 164 P CB 0.572 32.267 31.700 -0.009 0.000 0.951 165 Q N 1.498 121.298 119.800 -0.001 0.000 2.170 165 Q HA -0.153 4.140 4.340 -0.079 0.000 0.203 165 Q C 2.037 178.046 176.000 0.015 0.000 0.976 165 Q CA 2.219 58.026 55.803 0.008 0.000 0.858 165 Q CB -1.224 27.518 28.738 0.007 0.000 0.907 165 Q HN 0.537 nan 8.270 nan 0.000 0.433 166 A N 0.289 123.116 122.820 0.011 0.000 1.908 166 A HA -0.220 4.053 4.320 -0.079 0.000 0.218 166 A C 1.711 179.303 177.584 0.015 0.000 1.181 166 A CA 1.968 54.012 52.037 0.013 0.000 0.627 166 A CB -0.720 18.285 19.000 0.008 0.000 0.818 166 A HN 0.436 nan 8.150 nan 0.000 0.445 167 D N -1.316 119.090 120.400 0.011 0.000 2.178 167 D HA -0.091 4.501 4.640 -0.079 0.000 0.202 167 D C 1.794 178.106 176.300 0.019 0.000 0.974 167 D CA 1.001 55.007 54.000 0.009 0.000 0.841 167 D CB -0.538 40.263 40.800 0.002 0.000 0.953 167 D HN 0.432 nan 8.370 nan 0.000 0.478 168 c N 0.691 119.311 118.600 0.033 0.000 2.440 168 c HA -0.042 4.481 4.570 -0.079 0.000 0.278 168 c C 2.441 176.595 174.090 0.107 0.000 1.295 168 c CA 0.583 56.955 56.329 0.071 0.000 1.738 168 c CB -0.586 41.952 42.510 0.047 0.000 1.987 168 c HN 0.226 nan 8.230 nan 0.000 0.492 169 E N 0.524 120.765 120.200 0.069 0.000 2.107 169 E HA -0.034 4.269 4.350 -0.079 0.000 0.191 169 E C 2.360 178.992 176.600 0.054 0.000 0.982 169 E CA 1.264 57.709 56.400 0.075 0.000 0.809 169 E CB -0.470 29.260 29.700 0.050 0.000 0.756 169 E HN 0.687 nan 8.360 nan 0.000 0.459 170 A N 0.644 123.478 122.820 0.023 0.000 1.933 170 A HA -0.144 4.128 4.320 -0.079 0.000 0.218 170 A C 2.435 179.993 177.584 -0.044 0.000 1.175 170 A CA 1.898 53.934 52.037 -0.001 0.000 0.628 170 A CB -0.323 18.673 19.000 -0.005 0.000 0.814 170 A HN 0.172 nan 8.150 nan 0.000 0.444 171 S N -2.100 113.534 115.700 -0.109 0.000 2.425 171 S HA 0.078 4.500 4.470 -0.079 0.000 0.225 171 S C -0.126 174.133 174.600 -0.568 0.000 1.024 171 S CA 0.534 58.521 58.200 -0.355 0.000 0.951 171 S CB -0.178 62.709 63.200 -0.521 0.000 0.796 171 S HN 0.605 nan 8.310 nan 0.000 0.498 172 Y N 1.437 121.751 120.300 0.023 0.000 2.584 172 Y HA 0.383 4.888 4.550 -0.075 0.000 0.358 172 Y C -2.897 173.048 175.900 0.075 0.000 1.028 172 Y CA -3.219 54.919 58.100 0.063 0.000 1.148 172 Y CB 0.065 38.571 38.460 0.077 0.000 1.126 172 Y HN 0.023 nan 8.280 nan 0.000 0.658 173 P HA 0.024 nan 4.420 nan 0.000 0.262 173 P C 1.064 178.432 177.300 0.112 0.000 1.182 173 P CA 1.203 64.366 63.100 0.105 0.000 0.761 173 P CB 0.806 32.548 31.700 0.070 0.000 0.795 174 G N 3.063 111.917 108.800 0.090 0.000 2.296 174 G HA2 -0.318 3.595 3.960 -0.079 0.000 0.282 174 G HA3 -0.318 3.595 3.960 -0.079 0.000 0.282 174 G C 0.665 175.612 174.900 0.078 0.000 1.014 174 G CA 0.412 45.554 45.100 0.069 0.000 0.812 174 G HN 0.628 nan 8.290 nan 0.000 0.508 175 K N -1.036 119.440 120.400 0.127 0.000 2.402 175 K HA 0.284 4.557 4.320 -0.079 0.000 0.204 175 K C 0.410 177.112 176.600 0.169 0.000 1.056 175 K CA -0.366 56.003 56.287 0.136 0.000 1.069 175 K CB 1.016 33.647 32.500 0.218 0.000 0.888 175 K HN 0.296 nan 8.250 nan 0.000 0.546 176 I N 3.004 123.661 120.570 0.144 0.000 2.321 176 I HA 0.097 4.219 4.170 -0.079 0.000 0.291 176 I C 0.899 177.061 176.117 0.075 0.000 0.998 176 I CA -0.211 61.160 61.300 0.119 0.000 1.227 176 I CB 0.869 38.926 38.000 0.095 0.000 1.368 176 I HN 0.070 nan 8.210 nan 0.000 0.466 177 T N 0.672 115.268 114.554 0.071 0.000 2.884 177 T HA 0.241 4.544 4.350 -0.079 0.000 0.277 177 T C 0.775 175.493 174.700 0.031 0.000 0.976 177 T CA -0.532 61.594 62.100 0.042 0.000 0.956 177 T CB 1.466 70.357 68.868 0.040 0.000 1.113 177 T HN 0.511 nan 8.240 nan 0.000 0.554 178 D N -0.532 119.874 120.400 0.011 0.000 2.312 178 D HA -0.048 4.545 4.640 -0.079 0.000 0.211 178 D C 1.036 177.328 176.300 -0.013 0.000 0.964 178 D CA 0.617 54.613 54.000 -0.007 0.000 0.877 178 D CB -0.193 40.592 40.800 -0.026 0.000 0.924 178 D HN 0.464 nan 8.370 nan 0.000 0.515 179 N N -0.132 118.574 118.700 0.009 0.000 2.295 179 N HA 0.120 4.812 4.740 -0.079 0.000 0.221 179 N C -0.361 175.205 175.510 0.094 0.000 1.129 179 N CA 0.184 53.256 53.050 0.038 0.000 0.836 179 N CB 0.545 39.084 38.487 0.087 0.000 1.040 179 N HN 0.322 nan 8.380 nan 0.000 0.494 180 M N 0.221 119.859 119.600 0.064 0.000 2.572 180 M HA 0.435 4.867 4.480 -0.079 0.000 0.299 180 M C -1.085 175.234 176.300 0.031 0.000 1.205 180 M CA -0.821 54.515 55.300 0.059 0.000 0.876 180 M CB 3.499 36.134 32.600 0.060 0.000 1.728 180 M HN -0.334 nan 8.290 nan 0.000 0.458 181 V N 1.265 121.198 119.914 0.033 0.000 2.851 181 V HA 0.474 4.547 4.120 -0.079 0.000 0.307 181 V C -1.360 174.772 176.094 0.063 0.000 1.129 181 V CA -0.513 61.805 62.300 0.030 0.000 0.932 181 V CB 2.061 33.899 31.823 0.025 0.000 1.024 181 V HN 1.060 nan 8.190 nan 0.000 0.426 182 c N 5.333 123.951 118.600 0.029 0.000 2.401 182 c HA 0.792 5.315 4.570 -0.079 0.000 0.365 182 c C -0.066 174.040 174.090 0.027 0.000 1.250 182 c CA -0.373 55.988 56.329 0.054 0.000 2.131 182 c CB 0.900 43.422 42.510 0.020 0.000 2.445 182 c HN 0.695 nan 8.230 nan 0.000 0.550 183 V N 4.179 124.138 119.914 0.075 0.000 2.559 183 V HA 0.329 4.402 4.120 -0.079 0.000 0.289 183 V C -0.715 175.341 176.094 -0.062 0.000 1.036 183 V CA -0.314 61.919 62.300 -0.111 0.000 0.887 183 V CB 0.406 31.975 31.823 -0.423 0.000 1.022 183 V HN 0.697 nan 8.190 nan 0.000 0.442 184 F N 3.483 123.464 119.950 0.052 0.000 2.378 184 F HA 0.529 5.010 4.527 -0.078 0.000 0.325 184 F C 0.877 176.702 175.800 0.042 0.000 1.097 184 F CA -0.674 57.350 58.000 0.040 0.000 1.079 184 F CB 1.069 40.092 39.000 0.038 0.000 1.240 184 F HN 0.241 nan 8.300 nan 0.000 0.519 185 L N 0.483 121.840 121.223 0.223 0.000 2.640 185 L HA 0.218 4.511 4.340 -0.079 0.000 0.230 185 L C -0.140 176.799 176.870 0.116 0.000 1.123 185 L CA 0.480 55.397 54.840 0.129 0.000 0.900 185 L CB -0.662 41.447 42.059 0.083 0.000 1.146 185 L HN 0.707 nan 8.230 nan 0.000 0.484 186 E N -3.390 116.896 120.200 0.144 0.000 2.388 186 E HA 0.542 4.845 4.350 -0.079 0.000 0.282 186 E C -0.021 176.600 176.600 0.035 0.000 1.026 186 E CA -0.215 56.231 56.400 0.077 0.000 0.820 186 E CB 0.939 30.670 29.700 0.052 0.000 1.226 186 E HN -0.104 nan 8.360 nan 0.000 0.432 187 G N 1.798 110.588 108.800 -0.017 0.000 2.163 187 G HA2 -0.053 3.860 3.960 -0.079 0.000 0.207 187 G HA3 -0.053 3.860 3.960 -0.079 0.000 0.207 187 G C -0.688 174.164 174.900 -0.081 0.000 2.263 187 G CA -0.084 44.955 45.100 -0.103 0.000 1.616 187 G HN 0.704 nan 8.290 nan 0.000 0.521 188 K N -0.884 119.540 120.400 0.040 0.000 3.337 188 K HA 0.481 4.754 4.320 -0.079 0.000 0.446 188 K C -0.986 175.747 176.600 0.221 0.000 1.278 188 K CA 0.460 56.795 56.287 0.079 0.000 1.005 188 K CB 0.311 32.775 32.500 -0.059 0.000 1.210 188 K HN 1.405 nan 8.250 nan 0.000 0.443 189 S N 1.078 116.886 115.700 0.181 0.000 2.633 189 S HA 0.505 4.928 4.470 -0.079 0.000 0.271 189 S C -1.123 173.567 174.600 0.149 0.000 1.112 189 S CA -0.629 57.687 58.200 0.194 0.000 0.828 189 S CB 1.554 64.863 63.200 0.182 0.000 1.086 189 S HN 0.443 nan 8.310 nan 0.000 0.461 190 S N 0.820 116.617 115.700 0.162 0.000 2.596 190 S HA 0.672 5.095 4.470 -0.079 0.000 0.260 190 S C -0.359 174.309 174.600 0.114 0.000 1.336 190 S CA -0.122 58.162 58.200 0.140 0.000 0.993 190 S CB 0.159 63.467 63.200 0.180 0.000 0.923 190 S HN 0.863 nan 8.310 nan 0.000 0.567 191 c N 0.184 118.851 118.600 0.112 0.000 3.320 191 c HA 0.415 4.937 4.570 -0.079 0.000 0.335 191 c C -0.294 173.876 174.090 0.135 0.000 1.430 191 c CA -0.939 55.460 56.329 0.117 0.000 1.271 191 c CB 1.421 43.998 42.510 0.112 0.000 1.609 191 c HN 0.890 nan 8.230 nan 0.000 0.457 192 Q N 0.172 120.058 119.800 0.143 0.000 2.274 192 Q HA 0.413 4.705 4.340 -0.079 0.000 0.280 192 Q C 1.068 177.181 176.000 0.188 0.000 1.047 192 Q CA 1.804 57.708 55.803 0.168 0.000 0.907 192 Q CB 0.129 28.963 28.738 0.160 0.000 1.171 192 Q HN 1.259 nan 8.270 nan 0.000 0.381 193 G N 3.673 112.601 108.800 0.213 0.000 2.391 193 G HA2 -0.190 3.723 3.960 -0.079 0.000 0.204 193 G HA3 -0.190 3.723 3.960 -0.079 0.000 0.204 193 G C 0.406 175.494 174.900 0.314 0.000 1.012 193 G CA 0.156 45.425 45.100 0.282 0.000 0.651 193 G HN 0.708 nan 8.290 nan 0.000 0.494 194 D N 1.412 121.943 120.400 0.219 0.000 2.348 194 D HA 0.200 4.792 4.640 -0.079 0.000 0.211 194 D C 1.222 177.615 176.300 0.156 0.000 0.998 194 D CA 0.686 54.793 54.000 0.179 0.000 0.873 194 D CB 0.181 41.059 40.800 0.131 0.000 0.925 194 D HN 0.349 nan 8.370 nan 0.000 0.524 195 S N -0.289 115.505 115.700 0.156 0.000 2.558 195 S HA 0.264 4.687 4.470 -0.079 0.000 0.293 195 S C 1.580 176.209 174.600 0.050 0.000 1.292 195 S CA 0.777 59.066 58.200 0.148 0.000 1.063 195 S CB 0.863 64.204 63.200 0.235 0.000 0.831 195 S HN 0.478 nan 8.310 nan 0.000 0.499 196 G N 2.265 111.092 108.800 0.045 0.000 2.205 196 G HA2 -0.199 3.713 3.960 -0.079 0.000 0.261 196 G HA3 -0.199 3.713 3.960 -0.079 0.000 0.261 196 G C 0.406 175.334 174.900 0.047 0.000 0.980 196 G CA -0.071 45.023 45.100 -0.010 0.000 0.632 196 G HN 1.142 nan 8.290 nan 0.000 0.533 197 G N 0.689 109.543 108.800 0.090 0.000 2.539 197 G HA2 0.583 4.496 3.960 -0.079 0.000 0.258 197 G HA3 0.583 4.496 3.960 -0.079 0.000 0.258 197 G C -1.725 173.244 174.900 0.116 0.000 1.202 197 G CA -0.401 44.764 45.100 0.107 0.000 0.851 197 G HN 0.270 nan 8.290 nan 0.000 0.556 198 P HA 0.264 nan 4.420 nan 0.000 0.272 198 P C -0.527 176.811 177.300 0.064 0.000 1.230 198 P CA -0.387 62.777 63.100 0.106 0.000 0.788 198 P CB 1.247 33.069 31.700 0.204 0.000 0.949 199 V N 2.310 122.219 119.914 -0.007 0.000 2.501 199 V HA 0.136 4.208 4.120 -0.079 0.000 0.277 199 V C -0.205 175.831 176.094 -0.097 0.000 1.004 199 V CA -0.572 61.673 62.300 -0.091 0.000 0.862 199 V CB 1.803 33.493 31.823 -0.222 0.000 1.035 199 V HN 0.202 nan 8.190 nan 0.000 0.448 200 V N 3.737 123.607 119.914 -0.075 0.000 2.383 200 V HA 0.413 4.485 4.120 -0.079 0.000 0.275 200 V C 0.008 176.060 176.094 -0.070 0.000 1.036 200 V CA -0.288 61.949 62.300 -0.105 0.000 0.889 200 V CB 1.349 33.088 31.823 -0.140 0.000 0.985 200 V HN 0.931 nan 8.190 nan 0.000 0.459 201 c N 4.683 123.237 118.600 -0.077 0.000 2.340 201 c HA 0.505 5.027 4.570 -0.079 0.000 0.323 201 c C 0.513 174.574 174.090 -0.047 0.000 1.260 201 c CA -1.156 55.138 56.329 -0.058 0.000 1.464 201 c CB 0.285 42.755 42.510 -0.068 0.000 2.156 201 c HN 0.952 nan 8.230 nan 0.000 0.476 202 N N 1.843 120.525 118.700 -0.030 0.000 2.714 202 N HA -0.161 4.531 4.740 -0.079 0.000 0.253 202 N C 1.023 176.516 175.510 -0.029 0.000 1.024 202 N CA 1.810 54.846 53.050 -0.023 0.000 0.726 202 N CB -1.204 37.269 38.487 -0.023 0.000 0.908 202 N HN 1.647 nan 8.380 nan 0.000 0.542 203 G N -1.359 107.423 108.800 -0.030 0.000 2.175 203 G HA2 -0.344 3.569 3.960 -0.079 0.000 0.265 203 G HA3 -0.344 3.569 3.960 -0.079 0.000 0.265 203 G C 0.051 174.905 174.900 -0.076 0.000 0.979 203 G CA 1.218 46.294 45.100 -0.040 0.000 0.663 203 G HN 0.644 nan 8.290 nan 0.000 0.533 210 Q N 2.590 122.354 119.800 -0.060 0.000 2.402 210 Q HA 0.516 4.809 4.340 -0.079 0.000 0.231 210 Q C 0.505 176.495 176.000 -0.016 0.000 0.888 210 Q CA 0.793 56.573 55.803 -0.039 0.000 0.938 210 Q CB 1.968 30.669 28.738 -0.061 0.000 1.086 210 Q HN 0.803 nan 8.270 nan 0.000 0.543 211 G N 0.180 108.963 108.800 -0.028 0.000 2.695 211 G HA2 0.694 4.606 3.960 -0.079 0.000 0.290 211 G HA3 0.694 4.606 3.960 -0.079 0.000 0.290 211 G C -1.419 173.525 174.900 0.073 0.000 1.410 211 G CA -0.553 44.563 45.100 0.027 0.000 0.844 211 G HN 0.016 nan 8.290 nan 0.000 0.478 212 I N 0.650 121.319 120.570 0.165 0.000 2.512 212 I HA 0.212 4.335 4.170 -0.079 0.000 0.287 212 I C -0.096 176.185 176.117 0.275 0.000 1.069 212 I CA -0.990 60.413 61.300 0.172 0.000 1.056 212 I CB 2.432 40.489 38.000 0.095 0.000 1.229 212 I HN 0.162 nan 8.210 nan 0.000 0.429 213 V N 5.318 125.412 119.914 0.300 0.000 2.484 213 V HA -0.084 3.988 4.120 -0.079 0.000 0.276 213 V C 1.026 177.185 176.094 0.107 0.000 0.976 213 V CA 0.829 63.258 62.300 0.215 0.000 1.141 213 V CB 0.234 32.180 31.823 0.205 0.000 0.975 213 V HN 0.968 nan 8.190 nan 0.000 0.466 214 S N 5.715 121.390 115.700 -0.043 0.000 2.583 214 S HA 0.301 4.724 4.470 -0.079 0.000 0.203 214 S C 0.236 174.909 174.600 0.121 0.000 0.952 214 S CA 0.209 58.490 58.200 0.135 0.000 0.887 214 S CB 0.430 63.719 63.200 0.148 0.000 0.857 214 S HN 0.876 nan 8.310 nan 0.000 0.611 215 W N -0.502 120.619 121.300 -0.297 0.000 2.961 215 W HA 0.611 5.220 4.660 -0.085 0.000 0.368 215 W C -0.335 175.965 176.519 -0.364 0.000 1.213 215 W CA -0.410 56.758 57.345 -0.295 0.000 1.173 215 W CB 0.240 29.523 29.460 -0.295 0.000 1.487 215 W HN 0.729 nan 8.180 nan 0.000 0.585 216 G N -0.448 108.315 108.800 -0.063 0.000 2.356 216 G HA2 0.298 4.211 3.960 -0.079 0.000 0.300 216 G HA3 0.298 4.211 3.960 -0.079 0.000 0.300 216 G C -1.896 173.062 174.900 0.097 0.000 1.331 216 G CA -1.099 43.851 45.100 -0.249 0.000 0.905 216 G HN 0.542 nan 8.290 nan 0.000 0.587 220 c N 2.059 120.735 118.600 0.126 0.000 2.474 220 c HA 0.094 4.617 4.570 -0.079 0.000 0.348 220 c C 1.799 175.944 174.090 0.091 0.000 1.495 220 c CA -0.140 56.250 56.329 0.103 0.000 1.451 220 c CB -2.616 39.947 42.510 0.089 0.000 1.500 220 c HN 0.366 nan 8.230 nan 0.000 0.615 221 L N 2.383 123.651 121.223 0.075 0.000 6.036 221 L HA -0.119 4.174 4.340 -0.079 0.000 0.330 221 L C -0.791 176.154 176.870 0.125 0.000 1.629 221 L CA -0.089 54.781 54.840 0.050 0.000 0.953 221 L CB -0.313 41.705 42.059 -0.069 0.000 1.495 221 L HN 0.360 nan 8.230 nan 0.000 0.327 222 P HA -0.118 nan 4.420 nan 0.000 0.225 222 P C 0.400 177.780 177.300 0.133 0.000 1.148 222 P CA 0.887 64.060 63.100 0.122 0.000 0.779 222 P CB 0.117 31.870 31.700 0.088 0.000 0.780 223 D N 0.292 120.755 120.400 0.104 0.000 3.038 223 D HA 0.135 4.728 4.640 -0.079 0.000 0.243 223 D C -0.051 176.319 176.300 0.116 0.000 1.245 223 D CA 0.313 54.372 54.000 0.098 0.000 0.871 223 D CB -0.791 40.042 40.800 0.055 0.000 1.089 223 D HN 0.064 nan 8.370 nan 0.000 0.464 224 N N 0.715 119.510 118.700 0.159 0.000 2.446 224 N HA 0.187 4.880 4.740 -0.079 0.000 0.272 224 N C -2.858 172.746 175.510 0.157 0.000 1.127 224 N CA -1.047 52.096 53.050 0.155 0.000 0.896 224 N CB 2.986 41.636 38.487 0.272 0.000 1.658 224 N HN -0.108 nan 8.380 nan 0.000 0.483 225 P HA 0.200 nan 4.420 nan 0.000 0.274 225 P C -0.064 177.308 177.300 0.120 0.000 1.237 225 P CA -0.071 63.093 63.100 0.106 0.000 0.793 225 P CB 0.907 32.644 31.700 0.061 0.000 0.977 226 G N -0.066 108.787 108.800 0.088 0.000 2.462 226 G HA2 0.503 4.415 3.960 -0.079 0.000 0.319 226 G HA3 0.503 4.415 3.960 -0.079 0.000 0.319 226 G C -0.918 173.761 174.900 -0.368 0.000 1.171 226 G CA -0.617 44.388 45.100 -0.160 0.000 0.920 226 G HN 0.489 nan 8.290 nan 0.000 0.499 227 V N 0.447 119.784 119.914 -0.962 0.000 2.495 227 V HA 0.798 4.871 4.120 -0.079 0.000 0.298 227 V C -1.508 174.008 176.094 -0.964 0.000 1.031 227 V CA -0.928 60.823 62.300 -0.915 0.000 0.871 227 V CB 0.722 31.743 31.823 -1.337 0.000 0.988 227 V HN 0.585 nan 8.190 nan 0.000 0.432 228 Y N 1.996 122.142 120.300 -0.256 0.000 2.562 228 Y HA 0.654 5.154 4.550 -0.085 0.000 0.343 228 Y C 0.868 176.745 175.900 -0.039 0.000 1.025 228 Y CA -0.965 57.067 58.100 -0.113 0.000 1.082 228 Y CB 1.761 40.175 38.460 -0.077 0.000 1.264 228 Y HN 0.623 nan 8.280 nan 0.000 0.478 229 T N 1.517 116.167 114.554 0.159 0.000 2.901 229 T HA 0.110 4.413 4.350 -0.079 0.000 0.301 229 T C -0.069 174.724 174.700 0.156 0.000 1.012 229 T CA -0.621 61.562 62.100 0.139 0.000 1.135 229 T CB 0.224 69.140 68.868 0.080 0.000 0.936 229 T HN 0.358 nan 8.240 nan 0.000 0.539 230 K N 3.357 123.861 120.400 0.172 0.000 2.183 230 K HA 0.227 4.500 4.320 -0.079 0.000 0.272 230 K C 0.944 177.662 176.600 0.196 0.000 1.113 230 K CA -0.311 56.052 56.287 0.126 0.000 0.949 230 K CB 0.020 32.557 32.500 0.061 0.000 1.365 230 K HN 0.396 nan 8.250 nan 0.000 0.420 231 V N 2.906 122.924 119.914 0.173 0.000 2.490 231 V HA -0.300 3.773 4.120 -0.079 0.000 0.250 231 V C 2.230 178.422 176.094 0.165 0.000 1.061 231 V CA 1.678 64.111 62.300 0.222 0.000 1.064 231 V CB -0.874 31.020 31.823 0.119 0.000 0.670 231 V HN 0.969 nan 8.190 nan 0.000 0.461 232 c N 0.133 118.772 118.600 0.065 0.000 2.430 232 c HA -0.041 4.482 4.570 -0.079 0.000 0.288 232 c C 2.103 176.173 174.090 -0.034 0.000 1.448 232 c CA 0.528 56.866 56.329 0.015 0.000 1.784 232 c CB -1.717 40.788 42.510 -0.009 0.000 1.776 232 c HN 0.561 nan 8.230 nan 0.000 0.547 233 N N -0.292 118.339 118.700 -0.114 0.000 2.373 233 N HA 0.120 4.813 4.740 -0.079 0.000 0.181 233 N C 0.450 175.690 175.510 -0.449 0.000 1.082 233 N CA 0.746 53.585 53.050 -0.352 0.000 0.885 233 N CB -0.214 37.913 38.487 -0.600 0.000 0.977 233 N HN 0.766 nan 8.380 nan 0.000 0.462 234 Y N -0.876 119.450 120.300 0.043 0.000 2.660 234 Y HA 0.284 4.796 4.550 -0.062 0.000 0.254 234 Y C 1.649 177.662 175.900 0.188 0.000 1.176 234 Y CA -0.307 57.868 58.100 0.126 0.000 1.195 234 Y CB 0.193 38.716 38.460 0.105 0.000 1.190 234 Y HN -0.218 nan 8.280 nan 0.000 0.535 235 V N -0.134 119.901 119.914 0.201 0.000 2.332 235 V HA -0.281 3.792 4.120 -0.079 0.000 0.248 235 V C 1.742 177.909 176.094 0.122 0.000 1.055 235 V CA 2.159 64.541 62.300 0.136 0.000 1.038 235 V CB -0.196 31.666 31.823 0.065 0.000 0.651 235 V HN 0.379 nan 8.190 nan 0.000 0.450 236 D N -1.197 119.279 120.400 0.127 0.000 2.084 236 D HA -0.214 4.378 4.640 -0.079 0.000 0.194 236 D C 1.693 178.079 176.300 0.144 0.000 0.990 236 D CA 1.538 55.600 54.000 0.104 0.000 0.826 236 D CB -0.328 40.530 40.800 0.097 0.000 0.971 236 D HN 0.622 nan 8.370 nan 0.000 0.453 237 W N 1.854 123.195 121.300 0.068 0.000 2.333 237 W HA -0.184 4.458 4.660 -0.029 0.000 0.316 237 W C 2.205 178.736 176.519 0.020 0.000 1.215 237 W CA 1.502 58.898 57.345 0.085 0.000 1.278 237 W CB -0.607 28.987 29.460 0.223 0.000 1.154 237 W HN -0.108 nan 8.180 nan 0.000 0.486 238 I N 0.487 121.120 120.570 0.105 0.000 2.151 238 I HA -0.433 3.690 4.170 -0.079 0.000 0.243 238 I C 2.727 178.629 176.117 -0.359 0.000 1.080 238 I CA 1.640 62.812 61.300 -0.213 0.000 1.339 238 I CB -0.949 37.069 38.000 0.030 0.000 1.039 238 I HN 0.145 nan 8.210 nan 0.000 0.409 239 Q N 0.548 120.230 119.800 -0.197 0.000 2.020 239 Q HA -0.223 4.070 4.340 -0.079 0.000 0.202 239 Q C 1.934 177.786 176.000 -0.248 0.000 0.982 239 Q CA 1.695 57.376 55.803 -0.203 0.000 0.838 239 Q CB -0.498 28.179 28.738 -0.101 0.000 0.899 239 Q HN 0.535 nan 8.270 nan 0.000 0.423 240 D N -0.144 120.129 120.400 -0.211 0.000 2.144 240 D HA -0.097 4.496 4.640 -0.079 0.000 0.199 240 D C 1.840 177.961 176.300 -0.297 0.000 0.984 240 D CA 1.312 55.194 54.000 -0.198 0.000 0.834 240 D CB -0.151 40.575 40.800 -0.122 0.000 0.955 240 D HN 0.242 nan 8.370 nan 0.000 0.465 241 T N 1.065 115.324 114.554 -0.492 0.000 2.737 241 T HA -0.037 4.265 4.350 -0.079 0.000 0.265 241 T C 2.221 176.580 174.700 -0.567 0.000 1.038 241 T CA 0.468 62.219 62.100 -0.582 0.000 1.144 241 T CB -0.146 68.147 68.868 -0.959 0.000 0.866 241 T HN 0.163 nan 8.240 nan 0.000 0.434 242 I N 1.247 121.366 120.570 -0.752 0.000 2.454 242 I HA -0.153 3.970 4.170 -0.079 0.000 0.254 242 I C 2.761 178.653 176.117 -0.374 0.000 1.156 242 I CA 0.757 61.511 61.300 -0.909 0.000 1.433 242 I CB -0.391 37.032 38.000 -0.962 0.000 1.082 242 I HN 0.208 nan 8.210 nan 0.000 0.432 243 A N 0.740 123.401 122.820 -0.266 0.000 1.854 243 A HA 0.005 4.277 4.320 -0.079 0.000 0.214 243 A C 2.428 179.968 177.584 -0.074 0.000 1.192 243 A CA 1.383 53.340 52.037 -0.133 0.000 0.611 243 A CB -0.693 18.237 19.000 -0.117 0.000 0.832 243 A HN 0.373 nan 8.150 nan 0.000 0.442 244 A N -0.793 121.973 122.820 -0.090 0.000 2.239 244 A HA 0.120 4.393 4.320 -0.079 0.000 0.209 244 A C 0.891 178.481 177.584 0.011 0.000 1.171 244 A CA 0.267 52.281 52.037 -0.039 0.000 0.768 244 A CB -0.309 18.660 19.000 -0.052 0.000 0.790 244 A HN 0.545 nan 8.150 nan 0.000 0.478 245 N N 0.000 118.732 118.700 0.054 0.000 1.763 245 N HA 0.000 4.693 4.740 -0.079 0.000 0.220 245 N CA 0.000 53.151 53.050 0.168 0.000 0.885 245 N CB 0.000 38.660 38.487 0.287 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667