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 2r9p_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcEEN SLPYQVSLNX XSGSHFcGGS LISEQWVVSA AHcYKTRIQV DATA SEQUENCE RLXGEHNIKV LEGNEQFINA AKIIRHPKYN RDTLDNDIML IKLSSPAVIN DATA SEQUENCE ARVSTISLPT XAPPAXAGTE cLISGWGNTL SFGADYPDEL KcLDAPVLTQ DATA SEQUENCE AEcKASYPGK ITNSMFcVFL EGKDScQRDA GGPVVcNGQX XXXLQGVVSW DATA SEQUENCE GHXGcWKNRP GVYTKVYNYV DWIKDTIAAN S 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 0.000 176.087 176.117 -0.050 0.000 1.063 16 I CA 0.000 61.266 61.300 -0.057 0.000 1.566 16 I CB 0.000 37.936 38.000 -0.106 0.000 1.214 17 V N 4.334 124.238 119.914 -0.018 0.000 2.407 17 V HA 0.669 4.801 4.120 0.020 0.000 0.278 17 V C 1.171 177.262 176.094 -0.005 0.000 1.037 17 V CA 0.589 62.885 62.300 -0.007 0.000 0.900 17 V CB 1.241 33.078 31.823 0.023 0.000 0.983 17 V HN 1.133 nan 8.190 nan 0.000 0.459 18 G N 3.604 112.396 108.800 -0.012 0.000 2.147 18 G HA2 -0.135 3.838 3.960 0.020 0.000 0.244 18 G HA3 -0.135 3.838 3.960 0.020 0.000 0.244 18 G C 0.428 175.325 174.900 -0.005 0.000 1.005 18 G CA 0.212 45.300 45.100 -0.020 0.000 0.713 18 G HN 1.284 nan 8.290 nan 0.000 0.515 19 G N -0.762 108.037 108.800 -0.002 0.000 2.857 19 G HA2 0.898 4.870 3.960 0.020 0.000 0.217 19 G HA3 0.898 4.870 3.960 0.020 0.000 0.217 19 G C -0.443 174.507 174.900 0.084 0.000 1.357 19 G CA -0.437 44.670 45.100 0.012 0.000 1.033 19 G HN 1.348 nan 8.290 nan 0.000 0.571 20 Y N -2.704 117.579 120.300 -0.029 0.000 2.562 20 Y HA 0.658 5.220 4.550 0.020 0.000 0.345 20 Y C -0.134 175.749 175.900 -0.028 0.000 1.045 20 Y CA -1.385 56.701 58.100 -0.023 0.000 1.028 20 Y CB 0.595 39.047 38.460 -0.013 0.000 1.297 20 Y HN 0.441 nan 8.280 nan 0.000 0.463 21 T N 2.703 117.324 114.554 0.111 0.000 2.867 21 T HA 0.092 4.454 4.350 0.020 0.000 0.297 21 T C 0.154 174.939 174.700 0.140 0.000 0.989 21 T CA -0.102 62.034 62.100 0.059 0.000 1.159 21 T CB -0.415 68.520 68.868 0.113 0.000 0.928 21 T HN 0.794 nan 8.240 nan 0.000 0.538 22 c N 3.965 122.570 118.600 0.008 0.000 2.702 22 c HA 0.052 4.634 4.570 0.020 0.000 0.411 22 c C 1.377 175.561 174.090 0.157 0.000 1.286 22 c CA -0.589 55.771 56.329 0.052 0.000 1.979 22 c CB -0.598 41.876 42.510 -0.061 0.000 2.728 22 c HN 0.761 nan 8.230 nan 0.000 0.652 23 E N 0.867 121.133 120.200 0.110 0.000 2.415 23 E HA -0.039 4.323 4.350 0.020 0.000 0.263 23 E C 0.897 177.456 176.600 -0.068 0.000 0.995 23 E CA 0.105 56.518 56.400 0.021 0.000 0.915 23 E CB 0.489 30.204 29.700 0.025 0.000 0.951 23 E HN 0.708 nan 8.360 nan 0.000 0.449 24 E N 3.545 123.596 120.200 -0.248 0.000 2.204 24 E HA -0.222 4.140 4.350 0.020 0.000 0.195 24 E C 0.899 177.408 176.600 -0.152 0.000 0.990 24 E CA 0.914 57.058 56.400 -0.428 0.000 0.821 24 E CB 0.181 29.550 29.700 -0.551 0.000 0.750 24 E HN 0.474 nan 8.360 nan 0.000 0.477 25 N N -0.448 118.194 118.700 -0.098 0.000 2.457 25 N HA -0.027 4.725 4.740 0.020 0.000 0.180 25 N C 1.075 176.567 175.510 -0.030 0.000 1.050 25 N CA 0.733 53.754 53.050 -0.048 0.000 0.906 25 N CB 0.337 38.804 38.487 -0.033 0.000 0.968 25 N HN 0.031 nan 8.380 nan 0.000 0.445 26 S N 0.250 115.931 115.700 -0.031 0.000 2.523 26 S HA 0.215 4.697 4.470 0.020 0.000 0.217 26 S C 0.575 175.147 174.600 -0.046 0.000 0.996 26 S CA -0.045 58.149 58.200 -0.010 0.000 0.921 26 S CB 0.608 63.820 63.200 0.021 0.000 0.829 26 S HN 0.060 nan 8.310 nan 0.000 0.495 27 L N 2.588 123.707 121.223 -0.174 0.000 2.892 27 L HA 0.340 4.692 4.340 0.020 0.000 0.251 27 L C -1.789 174.745 176.870 -0.560 0.000 1.339 27 L CA -1.310 53.216 54.840 -0.524 0.000 0.900 27 L CB 0.895 42.608 42.059 -0.578 0.000 1.246 27 L HN -0.055 nan 8.230 nan 0.000 0.524 28 P HA -0.215 nan 4.420 nan 0.000 0.223 28 P C 0.987 178.240 177.300 -0.079 0.000 1.144 28 P CA 1.289 64.326 63.100 -0.105 0.000 0.783 28 P CB -0.062 31.647 31.700 0.015 0.000 0.771 29 Y N -0.886 119.433 120.300 0.032 0.000 2.544 29 Y HA 0.297 4.859 4.550 0.020 0.000 0.286 29 Y C 1.221 177.146 175.900 0.041 0.000 1.141 29 Y CA -0.891 57.230 58.100 0.035 0.000 1.299 29 Y CB -1.390 37.089 38.460 0.032 0.000 1.030 29 Y HN -0.129 nan 8.280 nan 0.000 0.543 30 Q N 2.800 122.432 119.800 -0.280 0.000 2.296 30 Q HA 0.410 4.762 4.340 0.020 0.000 0.263 30 Q C -0.453 175.593 176.000 0.075 0.000 1.026 30 Q CA -0.507 55.234 55.803 -0.104 0.000 0.912 30 Q CB 1.047 29.613 28.738 -0.286 0.000 1.198 30 Q HN 0.362 nan 8.270 nan 0.000 0.407 31 V N 1.483 121.478 119.914 0.135 0.000 3.019 31 V HA 0.934 5.067 4.120 0.020 0.000 0.317 31 V C -0.547 175.663 176.094 0.193 0.000 1.094 31 V CA -0.353 62.026 62.300 0.131 0.000 1.000 31 V CB 1.967 33.818 31.823 0.047 0.000 1.060 31 V HN 0.867 nan 8.190 nan 0.000 0.443 32 S N 2.799 118.533 115.700 0.057 0.000 2.532 32 S HA 0.796 5.278 4.470 0.020 0.000 0.301 32 S C -0.730 173.759 174.600 -0.186 0.000 1.083 32 S CA -0.889 57.285 58.200 -0.042 0.000 1.025 32 S CB 1.359 64.491 63.200 -0.113 0.000 1.056 32 S HN 0.908 nan 8.310 nan 0.000 0.494 33 L N 2.816 123.845 121.223 -0.325 0.000 2.295 33 L HA 0.614 4.967 4.340 0.020 0.000 0.285 33 L C 0.170 176.726 176.870 -0.523 0.000 1.035 33 L CA -0.760 53.813 54.840 -0.445 0.000 0.806 33 L CB 0.842 42.502 42.059 -0.664 0.000 1.214 33 L HN 0.724 nan 8.230 nan 0.000 0.426 38 G N 1.686 110.463 108.800 -0.037 0.000 2.432 38 G HA2 0.209 4.181 3.960 0.020 0.000 0.219 38 G HA3 0.209 4.181 3.960 0.020 0.000 0.219 38 G C 0.608 175.499 174.900 -0.015 0.000 1.135 38 G CA 1.581 46.662 45.100 -0.031 0.000 0.767 38 G HN 1.472 nan 8.290 nan 0.000 0.550 39 S N -1.960 113.748 115.700 0.013 0.000 2.688 39 S HA 0.452 4.934 4.470 0.020 0.000 0.275 39 S C -1.253 173.374 174.600 0.046 0.000 1.175 39 S CA -0.971 57.247 58.200 0.030 0.000 0.818 39 S CB 1.126 64.356 63.200 0.049 0.000 1.157 39 S HN 0.177 nan 8.310 nan 0.000 0.482 40 H N 1.194 120.261 119.070 -0.006 0.000 2.975 40 H HA 0.407 4.975 4.556 0.020 0.000 0.303 40 H C 0.310 175.667 175.328 0.048 0.000 1.023 40 H CA 0.541 56.558 56.048 -0.051 0.000 1.473 40 H CB 0.074 29.738 29.762 -0.164 0.000 1.498 40 H HN 0.636 nan 8.280 nan 0.000 0.549 41 F N -0.788 119.187 119.950 0.042 0.000 2.834 41 F HA 0.466 5.005 4.527 0.019 0.000 0.332 41 F C -0.175 175.666 175.800 0.069 0.000 1.056 41 F CA -0.541 57.480 58.000 0.036 0.000 1.178 41 F CB 0.314 39.311 39.000 -0.005 0.000 1.037 41 F HN 0.379 nan 8.300 nan 0.000 0.580 42 c N 0.654 118.934 118.600 -0.534 0.000 3.288 42 c HA 0.811 5.393 4.570 0.020 0.000 0.318 42 c C 0.650 174.623 174.090 -0.194 0.000 1.356 42 c CA -0.450 55.673 56.329 -0.343 0.000 1.359 42 c CB 1.195 43.407 42.510 -0.496 0.000 1.688 42 c HN 0.689 nan 8.230 nan 0.000 0.467 43 G N -0.161 108.618 108.800 -0.034 0.000 2.613 43 G HA2 0.834 4.806 3.960 0.020 0.000 0.303 43 G HA3 0.834 4.806 3.960 0.020 0.000 0.303 43 G C -0.369 174.535 174.900 0.008 0.000 1.312 43 G CA 0.124 45.256 45.100 0.054 0.000 1.036 43 G HN 1.383 nan 8.290 nan 0.000 0.513 44 G N -1.862 106.976 108.800 0.064 0.000 2.559 44 G HA2 0.525 4.498 3.960 0.020 0.000 0.291 44 G HA3 0.525 4.498 3.960 0.020 0.000 0.291 44 G C -1.407 173.566 174.900 0.122 0.000 1.424 44 G CA -0.305 44.836 45.100 0.067 0.000 0.786 44 G HN 0.875 nan 8.290 nan 0.000 0.485 45 S N -0.509 115.273 115.700 0.137 0.000 2.561 45 S HA 0.479 4.961 4.470 0.020 0.000 0.303 45 S C -0.764 173.934 174.600 0.164 0.000 1.110 45 S CA -0.488 57.830 58.200 0.195 0.000 1.034 45 S CB 1.692 64.999 63.200 0.179 0.000 1.010 45 S HN 0.731 nan 8.310 nan 0.000 0.482 46 L N 4.936 126.271 121.223 0.186 0.000 2.385 46 L HA 0.419 4.771 4.340 0.020 0.000 0.281 46 L C 0.475 177.430 176.870 0.142 0.000 1.106 46 L CA 0.328 55.258 54.840 0.150 0.000 0.856 46 L CB -0.028 42.111 42.059 0.133 0.000 1.186 46 L HN 0.818 nan 8.230 nan 0.000 0.453 47 I N 1.062 121.712 120.570 0.133 0.000 4.181 47 I HA 0.413 4.596 4.170 0.020 0.000 0.331 47 I C 0.414 176.591 176.117 0.099 0.000 1.312 47 I CA 0.203 61.563 61.300 0.100 0.000 1.146 47 I CB 0.218 38.271 38.000 0.087 0.000 1.074 47 I HN 0.564 nan 8.210 nan 0.000 0.402 48 S N -0.445 115.341 115.700 0.142 0.000 2.656 48 S HA 0.399 4.882 4.470 0.020 0.000 0.273 48 S C 0.208 174.892 174.600 0.139 0.000 1.168 48 S CA -0.575 57.707 58.200 0.136 0.000 0.817 48 S CB 1.476 64.770 63.200 0.156 0.000 1.146 48 S HN 0.168 nan 8.310 nan 0.000 0.475 49 E N 0.033 120.300 120.200 0.112 0.000 2.209 49 E HA -0.147 4.215 4.350 0.020 0.000 0.196 49 E C 1.572 178.209 176.600 0.062 0.000 0.993 49 E CA 1.352 57.798 56.400 0.078 0.000 0.819 49 E CB -0.059 29.677 29.700 0.059 0.000 0.745 49 E HN 0.639 nan 8.360 nan 0.000 0.477 50 Q N -1.594 118.268 119.800 0.104 0.000 2.280 50 Q HA 0.079 4.431 4.340 0.020 0.000 0.228 50 Q C -0.899 174.974 176.000 -0.211 0.000 0.857 50 Q CA -0.133 55.649 55.803 -0.036 0.000 0.939 50 Q CB 0.688 29.423 28.738 -0.005 0.000 1.114 50 Q HN 0.087 nan 8.270 nan 0.000 0.514 51 W N -0.460 120.837 121.300 -0.004 0.000 2.819 51 W HA 0.618 5.290 4.660 0.020 0.000 0.337 51 W C -1.120 175.404 176.519 0.008 0.000 1.077 51 W CA -0.689 56.652 57.345 -0.007 0.000 1.226 51 W CB 1.541 30.986 29.460 -0.025 0.000 1.419 51 W HN -0.383 nan 8.180 nan 0.000 0.502 52 V N 3.195 123.259 119.914 0.250 0.000 2.656 52 V HA 0.501 4.633 4.120 0.020 0.000 0.307 52 V C -0.649 175.557 176.094 0.187 0.000 1.051 52 V CA -1.126 61.272 62.300 0.163 0.000 0.893 52 V CB 1.930 33.802 31.823 0.080 0.000 0.999 52 V HN 0.292 nan 8.190 nan 0.000 0.426 53 V N 3.700 123.708 119.914 0.156 0.000 2.439 53 V HA 0.706 4.839 4.120 0.020 0.000 0.282 53 V C 0.289 176.447 176.094 0.106 0.000 1.039 53 V CA 0.232 62.620 62.300 0.146 0.000 0.913 53 V CB 1.523 33.429 31.823 0.138 0.000 0.983 53 V HN 0.954 nan 8.190 nan 0.000 0.460 54 S N 2.540 118.293 115.700 0.088 0.000 2.998 54 S HA 0.893 5.375 4.470 0.020 0.000 0.321 54 S C -0.539 174.057 174.600 -0.008 0.000 1.171 54 S CA 0.088 58.306 58.200 0.030 0.000 0.882 54 S CB 1.708 64.908 63.200 -0.001 0.000 1.301 54 S HN 1.083 nan 8.310 nan 0.000 0.629 55 A N 0.323 123.086 122.820 -0.095 0.000 2.312 55 A HA 0.779 5.111 4.320 0.020 0.000 0.328 55 A C 0.964 178.406 177.584 -0.235 0.000 1.158 55 A CA 0.100 52.027 52.037 -0.183 0.000 0.821 55 A CB 0.672 19.476 19.000 -0.326 0.000 1.170 55 A HN 1.233 nan 8.150 nan 0.000 0.490 56 A N 0.692 123.313 122.820 -0.331 0.000 2.014 56 A HA -0.094 4.238 4.320 0.020 0.000 0.218 56 A C 1.701 179.026 177.584 -0.431 0.000 1.163 56 A CA 1.582 53.329 52.037 -0.483 0.000 0.652 56 A CB -0.941 17.488 19.000 -0.952 0.000 0.808 56 A HN 1.067 nan 8.150 nan 0.000 0.449 57 H N -1.967 116.908 119.070 -0.326 0.000 2.561 57 H HA -0.031 4.538 4.556 0.021 0.000 0.278 57 H C 1.083 176.472 175.328 0.102 0.000 1.014 57 H CA 1.264 57.302 56.048 -0.016 0.000 1.211 57 H CB -0.568 29.263 29.762 0.114 0.000 1.365 57 H HN 0.393 nan 8.280 nan 0.000 0.594 58 c N 1.181 119.683 118.600 -0.163 0.000 2.613 58 c HA 0.094 4.676 4.570 0.020 0.000 0.273 58 c C 0.726 174.965 174.090 0.249 0.000 1.304 58 c CA -0.714 55.686 56.329 0.118 0.000 1.702 58 c CB -2.445 40.059 42.510 -0.009 0.000 1.792 58 c HN 0.526 nan 8.230 nan 0.000 0.588 59 Y N 3.043 123.374 120.300 0.051 0.000 2.526 59 Y HA 0.271 4.834 4.550 0.021 0.000 0.330 59 Y C 0.425 176.335 175.900 0.017 0.000 1.156 59 Y CA 0.935 59.062 58.100 0.046 0.000 1.419 59 Y CB 0.105 38.571 38.460 0.009 0.000 1.250 59 Y HN 0.250 nan 8.280 nan 0.000 0.540 60 K N 3.484 123.432 120.400 -0.754 0.000 2.482 60 K HA 0.214 4.546 4.320 0.020 0.000 0.257 60 K C 0.519 176.568 176.600 -0.919 0.000 0.969 60 K CA -0.781 55.132 56.287 -0.623 0.000 0.842 60 K CB 2.085 34.316 32.500 -0.447 0.000 1.359 60 K HN 0.540 nan 8.250 nan 0.000 0.441 61 T N 0.621 114.906 114.554 -0.449 0.000 2.833 61 T HA -0.090 4.272 4.350 0.020 0.000 0.269 61 T C 0.235 174.833 174.700 -0.170 0.000 1.054 61 T CA 1.461 63.432 62.100 -0.215 0.000 1.135 61 T CB -0.059 68.797 68.868 -0.020 0.000 0.869 61 T HN 0.249 nan 8.240 nan 0.000 0.466 62 R N 0.156 120.553 120.500 -0.171 0.000 2.532 62 R HA 0.640 4.992 4.340 0.020 0.000 0.297 62 R C -1.772 174.471 176.300 -0.095 0.000 0.984 62 R CA -0.403 55.631 56.100 -0.111 0.000 0.884 62 R CB 0.912 31.165 30.300 -0.079 0.000 1.182 62 R HN 0.126 nan 8.270 nan 0.000 0.442 63 I N 2.338 122.874 120.570 -0.057 0.000 2.686 63 I HA 0.355 4.537 4.170 0.020 0.000 0.295 63 I C -0.782 175.328 176.117 -0.012 0.000 1.114 63 I CA -0.864 60.443 61.300 0.011 0.000 1.038 63 I CB 2.468 40.490 38.000 0.037 0.000 1.238 63 I HN 0.480 nan 8.210 nan 0.000 0.420 64 Q N 4.721 124.518 119.800 -0.005 0.000 2.322 64 Q HA 0.563 4.915 4.340 0.020 0.000 0.265 64 Q C -1.615 174.349 176.000 -0.060 0.000 0.985 64 Q CA -0.691 55.098 55.803 -0.024 0.000 0.849 64 Q CB 2.150 30.887 28.738 -0.000 0.000 1.274 64 Q HN 0.510 nan 8.270 nan 0.000 0.449 65 V N 4.708 124.580 119.914 -0.069 0.000 2.465 65 V HA 0.418 4.550 4.120 0.020 0.000 0.279 65 V C -0.033 175.976 176.094 -0.141 0.000 1.045 65 V CA -0.413 61.825 62.300 -0.104 0.000 0.938 65 V CB 1.164 32.939 31.823 -0.081 0.000 0.986 65 V HN 0.763 nan 8.190 nan 0.000 0.467 66 R N 4.461 124.836 120.500 -0.209 0.000 2.407 66 R HA 0.777 5.129 4.340 0.020 0.000 0.303 66 R C -1.228 174.932 176.300 -0.235 0.000 0.981 66 R CA -0.612 55.282 56.100 -0.342 0.000 0.905 66 R CB 1.404 31.439 30.300 -0.441 0.000 1.099 66 R HN 0.489 nan 8.270 nan 0.000 0.459 70 E N 0.221 120.455 120.200 0.056 0.000 2.331 70 E HA 0.436 4.799 4.350 0.020 0.000 0.272 70 E C 0.589 177.391 176.600 0.337 0.000 1.036 70 E CA -0.591 55.879 56.400 0.116 0.000 0.864 70 E CB 1.471 31.151 29.700 -0.034 0.000 1.035 70 E HN 0.324 nan 8.360 nan 0.000 0.408 71 H N 2.351 121.548 119.070 0.212 0.000 2.143 71 H HA 0.109 4.678 4.556 0.021 0.000 0.238 71 H C -0.079 175.455 175.328 0.343 0.000 0.914 71 H CA -0.096 56.105 56.048 0.256 0.000 1.154 71 H CB 0.822 30.649 29.762 0.108 0.000 1.359 71 H HN 0.360 nan 8.280 nan 0.000 0.493 72 N N 2.397 121.202 118.700 0.176 0.000 2.420 72 N HA 0.056 4.808 4.740 0.020 0.000 0.249 72 N C 1.489 176.983 175.510 -0.027 0.000 1.033 72 N CA -0.075 53.014 53.050 0.066 0.000 0.944 72 N CB 0.824 39.372 38.487 0.102 0.000 1.113 72 N HN 0.564 nan 8.380 nan 0.000 0.502 73 I N 0.985 121.419 120.570 -0.226 0.000 2.756 73 I HA -0.080 4.103 4.170 0.020 0.000 0.262 73 I C 1.210 177.204 176.117 -0.205 0.000 1.225 73 I CA 0.973 62.016 61.300 -0.428 0.000 1.472 73 I CB 0.098 37.422 38.000 -1.128 0.000 1.094 73 I HN 0.247 nan 8.210 nan 0.000 0.454 74 K N 0.883 121.213 120.400 -0.116 0.000 2.308 74 K HA 0.285 4.617 4.320 0.020 0.000 0.197 74 K C 0.113 176.718 176.600 0.008 0.000 1.049 74 K CA 0.295 56.559 56.287 -0.038 0.000 0.991 74 K CB 1.032 33.514 32.500 -0.030 0.000 0.836 74 K HN 0.157 nan 8.250 nan 0.000 0.500 75 V N 3.463 123.389 119.914 0.019 0.000 2.325 75 V HA 0.229 4.361 4.120 0.020 0.000 0.280 75 V C -0.317 175.815 176.094 0.063 0.000 1.016 75 V CA -0.611 61.716 62.300 0.044 0.000 0.818 75 V CB 1.157 33.010 31.823 0.049 0.000 1.019 75 V HN 0.146 nan 8.190 nan 0.000 0.434 76 L N 4.338 125.602 121.223 0.068 0.000 2.410 76 L HA 0.266 4.618 4.340 0.020 0.000 0.273 76 L C 1.013 177.926 176.870 0.072 0.000 1.144 76 L CA 0.099 54.990 54.840 0.084 0.000 0.863 76 L CB 0.641 42.764 42.059 0.106 0.000 1.140 76 L HN 0.646 nan 8.230 nan 0.000 0.463 77 E N 1.583 121.827 120.200 0.073 0.000 2.472 77 E HA 0.136 4.498 4.350 0.020 0.000 0.196 77 E C 1.333 177.964 176.600 0.052 0.000 1.033 77 E CA 0.587 57.022 56.400 0.058 0.000 0.886 77 E CB 0.604 30.338 29.700 0.056 0.000 0.944 77 E HN 0.992 nan 8.360 nan 0.000 0.492 78 G N 1.023 109.862 108.800 0.065 0.000 2.195 78 G HA2 -0.258 3.714 3.960 0.020 0.000 0.224 78 G HA3 -0.258 3.714 3.960 0.020 0.000 0.224 78 G C 0.841 175.779 174.900 0.063 0.000 0.990 78 G CA 0.242 45.380 45.100 0.064 0.000 0.639 78 G HN 0.196 nan 8.290 nan 0.000 0.514 79 N N 0.810 119.542 118.700 0.054 0.000 2.412 79 N HA 0.127 4.880 4.740 0.020 0.000 0.184 79 N C 0.418 175.944 175.510 0.027 0.000 1.101 79 N CA 0.701 53.774 53.050 0.038 0.000 0.881 79 N CB 0.255 38.759 38.487 0.029 0.000 0.969 79 N HN 0.601 nan 8.380 nan 0.000 0.459 80 E N 0.933 121.156 120.200 0.039 0.000 2.343 80 E HA 0.245 4.607 4.350 0.020 0.000 0.269 80 E C -0.179 176.383 176.600 -0.063 0.000 1.047 80 E CA 0.025 56.380 56.400 -0.075 0.000 0.874 80 E CB 0.990 30.594 29.700 -0.160 0.000 1.033 80 E HN 0.085 nan 8.360 nan 0.000 0.409 81 Q N 1.371 121.019 119.800 -0.253 0.000 2.365 81 Q HA 0.526 4.879 4.340 0.020 0.000 0.269 81 Q C -1.097 174.673 176.000 -0.383 0.000 1.061 81 Q CA -0.624 55.109 55.803 -0.117 0.000 0.816 81 Q CB 1.664 30.375 28.738 -0.044 0.000 1.325 81 Q HN 0.452 nan 8.270 nan 0.000 0.446 82 F N 2.872 122.804 119.950 -0.031 0.000 2.434 82 F HA 0.533 5.072 4.527 0.021 0.000 0.355 82 F C -0.364 175.408 175.800 -0.046 0.000 1.115 82 F CA -0.582 57.390 58.000 -0.046 0.000 1.010 82 F CB 0.873 39.844 39.000 -0.048 0.000 1.234 82 F HN 0.238 nan 8.300 nan 0.000 0.439 83 I N 2.881 123.480 120.570 0.048 0.000 2.499 83 I HA 0.298 4.480 4.170 0.020 0.000 0.288 83 I C -0.597 175.509 176.117 -0.019 0.000 1.048 83 I CA -0.930 60.376 61.300 0.010 0.000 1.062 83 I CB 1.653 39.640 38.000 -0.021 0.000 1.238 83 I HN 0.428 nan 8.210 nan 0.000 0.426 84 N N 3.601 122.287 118.700 -0.023 0.000 2.525 84 N HA 0.400 5.152 4.740 0.020 0.000 0.271 84 N C -0.183 175.286 175.510 -0.067 0.000 1.194 84 N CA -0.212 52.815 53.050 -0.039 0.000 0.964 84 N CB 1.633 40.099 38.487 -0.035 0.000 1.126 84 N HN 0.708 nan 8.380 nan 0.000 0.452 85 A N 0.612 123.389 122.820 -0.072 0.000 2.366 85 A HA 0.541 4.873 4.320 0.020 0.000 0.272 85 A C 0.740 178.267 177.584 -0.095 0.000 1.135 85 A CA -0.190 51.788 52.037 -0.098 0.000 0.804 85 A CB 0.333 19.284 19.000 -0.081 0.000 1.064 85 A HN 0.742 nan 8.150 nan 0.000 0.499 86 A N 2.399 125.142 122.820 -0.129 0.000 2.229 86 A HA 0.432 4.764 4.320 0.020 0.000 0.211 86 A C 0.664 178.191 177.584 -0.095 0.000 1.193 86 A CA 0.578 52.551 52.037 -0.107 0.000 0.879 86 A CB 0.234 19.162 19.000 -0.121 0.000 0.911 86 A HN 0.653 nan 8.150 nan 0.000 0.492 87 K N -0.427 119.895 120.400 -0.130 0.000 2.501 87 K HA 0.719 5.052 4.320 0.020 0.000 0.252 87 K C -1.588 175.001 176.600 -0.019 0.000 0.934 87 K CA 0.010 56.260 56.287 -0.062 0.000 0.797 87 K CB 2.447 34.898 32.500 -0.083 0.000 1.270 87 K HN 0.181 nan 8.250 nan 0.000 0.431 88 I N 4.350 124.974 120.570 0.091 0.000 2.503 88 I HA 0.395 4.577 4.170 0.020 0.000 0.282 88 I C -1.037 175.262 176.117 0.304 0.000 1.059 88 I CA -0.449 60.950 61.300 0.164 0.000 1.081 88 I CB 1.222 39.267 38.000 0.074 0.000 1.210 88 I HN 0.415 nan 8.210 nan 0.000 0.450 89 I N 5.979 126.727 120.570 0.296 0.000 2.437 89 I HA 0.399 4.581 4.170 0.020 0.000 0.279 89 I C 0.199 176.532 176.117 0.359 0.000 1.028 89 I CA -0.424 61.060 61.300 0.306 0.000 1.142 89 I CB 1.045 39.223 38.000 0.296 0.000 1.266 89 I HN 0.481 nan 8.210 nan 0.000 0.461 90 R N 3.128 123.777 120.500 0.248 0.000 2.582 90 R HA 0.216 4.568 4.340 0.020 0.000 0.271 90 R C 0.386 176.800 176.300 0.190 0.000 1.078 90 R CA -0.616 55.586 56.100 0.169 0.000 1.127 90 R CB 0.505 30.806 30.300 0.002 0.000 1.038 90 R HN 0.483 nan 8.270 nan 0.000 0.500 91 H N 3.862 122.870 119.070 -0.103 0.000 2.964 91 H HA 0.008 4.577 4.556 0.022 0.000 0.328 91 H C -1.598 173.649 175.328 -0.136 0.000 1.030 91 H CA -1.284 54.506 56.048 -0.430 0.000 1.445 91 H CB 1.319 30.661 29.762 -0.701 0.000 1.449 91 H HN 0.374 nan 8.280 nan 0.000 0.581 92 P HA -0.019 nan 4.420 nan 0.000 0.234 92 P C 0.277 177.576 177.300 -0.002 0.000 1.167 92 P CA 1.099 64.124 63.100 -0.125 0.000 0.763 92 P CB 0.248 31.858 31.700 -0.150 0.000 0.835 93 K N -1.464 119.035 120.400 0.165 0.000 2.455 93 K HA 0.094 4.426 4.320 0.020 0.000 0.206 93 K C -0.047 176.661 176.600 0.180 0.000 1.027 93 K CA -0.680 55.724 56.287 0.194 0.000 1.113 93 K CB 0.008 32.642 32.500 0.224 0.000 0.850 93 K HN 0.050 nan 8.250 nan 0.000 0.503 94 Y N 2.479 122.821 120.300 0.071 0.000 2.632 94 Y HA -0.035 4.530 4.550 0.024 0.000 0.329 94 Y C -0.211 175.686 175.900 -0.006 0.000 1.174 94 Y CA -0.249 57.856 58.100 0.009 0.000 1.469 94 Y CB 0.101 38.563 38.460 0.003 0.000 1.242 94 Y HN 0.032 nan 8.280 nan 0.000 0.540 95 N N 5.569 123.913 118.700 -0.593 0.000 2.457 95 N HA 0.178 4.930 4.740 0.020 0.000 0.250 95 N C 1.076 176.051 175.510 -0.892 0.000 0.982 95 N CA -0.603 52.120 53.050 -0.545 0.000 0.941 95 N CB 0.545 38.865 38.487 -0.279 0.000 1.120 95 N HN 0.830 nan 8.380 nan 0.000 0.505 96 R N 2.957 123.008 120.500 -0.749 0.000 2.193 96 R HA -0.107 4.245 4.340 0.020 0.000 0.229 96 R C -0.096 176.033 176.300 -0.286 0.000 1.110 96 R CA 1.580 57.385 56.100 -0.492 0.000 0.988 96 R CB 0.128 30.313 30.300 -0.192 0.000 0.871 96 R HN 0.603 nan 8.270 nan 0.000 0.458 97 D N -0.592 119.644 120.400 -0.274 0.000 2.379 97 D HA -0.038 4.614 4.640 0.020 0.000 0.218 97 D C 1.597 177.742 176.300 -0.260 0.000 1.006 97 D CA 1.654 55.524 54.000 -0.218 0.000 0.893 97 D CB 0.508 41.213 40.800 -0.159 0.000 1.019 97 D HN 0.425 nan 8.370 nan 0.000 0.503 98 T N -1.686 112.707 114.554 -0.268 0.000 3.037 98 T HA 0.159 4.521 4.350 0.020 0.000 0.252 98 T C 1.434 175.948 174.700 -0.311 0.000 1.073 98 T CA 0.043 61.983 62.100 -0.267 0.000 1.091 98 T CB 0.428 69.194 68.868 -0.169 0.000 0.935 98 T HN 0.158 nan 8.240 nan 0.000 0.488 99 L N -0.087 120.968 121.223 -0.281 0.000 4.793 99 L HA -0.124 4.229 4.340 0.020 0.000 0.404 99 L C -0.167 176.730 176.870 0.046 0.000 1.022 99 L CA 0.296 55.063 54.840 -0.121 0.000 1.242 99 L CB -2.423 39.467 42.059 -0.282 0.000 2.049 99 L HN 0.328 nan 8.230 nan 0.000 0.637 100 D N 1.840 122.220 120.400 -0.034 0.000 2.443 100 D HA 0.119 4.771 4.640 0.020 0.000 0.239 100 D C 0.971 177.328 176.300 0.095 0.000 1.136 100 D CA 0.748 54.772 54.000 0.039 0.000 0.879 100 D CB 0.342 41.133 40.800 -0.014 0.000 1.195 100 D HN 0.255 nan 8.370 nan 0.000 0.443 101 N N 2.296 121.055 118.700 0.099 0.000 2.738 101 N HA -0.237 4.516 4.740 0.020 0.000 0.249 101 N C -0.966 174.557 175.510 0.022 0.000 1.047 101 N CA 0.501 53.534 53.050 -0.028 0.000 0.707 101 N CB -0.995 37.386 38.487 -0.177 0.000 0.937 101 N HN 0.504 nan 8.380 nan 0.000 0.545 102 D N 1.205 121.680 120.400 0.124 0.000 2.508 102 D HA 0.467 5.119 4.640 0.020 0.000 0.224 102 D C 0.037 176.267 176.300 -0.116 0.000 1.171 102 D CA 0.056 54.112 54.000 0.094 0.000 1.006 102 D CB -0.182 40.792 40.800 0.290 0.000 1.073 102 D HN 0.496 nan 8.370 nan 0.000 0.513 103 I N 2.041 122.461 120.570 -0.249 0.000 2.918 103 I HA 0.459 4.641 4.170 0.020 0.000 0.301 103 I C -1.833 174.234 176.117 -0.084 0.000 1.312 103 I CA -0.820 60.348 61.300 -0.219 0.000 1.007 103 I CB 1.806 39.517 38.000 -0.483 0.000 1.281 103 I HN 0.197 nan 8.210 nan 0.000 0.440 104 M N 6.923 126.579 119.600 0.093 0.000 2.465 104 M HA 0.553 5.046 4.480 0.020 0.000 0.284 104 M C -2.321 174.159 176.300 0.301 0.000 1.212 104 M CA -0.566 54.873 55.300 0.232 0.000 0.910 104 M CB 2.263 34.934 32.600 0.118 0.000 1.725 104 M HN 0.513 nan 8.290 nan 0.000 0.477 105 L N 4.332 125.771 121.223 0.361 0.000 2.346 105 L HA 0.659 5.012 4.340 0.020 0.000 0.276 105 L C -1.200 175.857 176.870 0.312 0.000 1.006 105 L CA -0.709 54.328 54.840 0.327 0.000 0.817 105 L CB 2.242 44.455 42.059 0.257 0.000 1.272 105 L HN 0.663 nan 8.230 nan 0.000 0.421 106 I N 3.049 123.765 120.570 0.244 0.000 2.465 106 I HA 0.325 4.507 4.170 0.020 0.000 0.291 106 I C -0.296 175.669 176.117 -0.254 0.000 1.014 106 I CA -0.638 60.681 61.300 0.033 0.000 1.093 106 I CB 2.034 40.032 38.000 -0.003 0.000 1.267 106 I HN 0.478 nan 8.210 nan 0.000 0.431 107 K N 7.256 127.218 120.400 -0.729 0.000 2.234 107 K HA 0.511 4.843 4.320 0.020 0.000 0.277 107 K C -0.767 175.488 176.600 -0.574 0.000 1.038 107 K CA -0.577 54.973 56.287 -1.228 0.000 0.888 107 K CB 0.879 32.380 32.500 -1.665 0.000 1.091 107 K HN 0.534 nan 8.250 nan 0.000 0.467 108 L N 2.820 123.780 121.223 -0.437 0.000 2.452 108 L HA 0.013 4.365 4.340 0.020 0.000 0.267 108 L C 1.851 178.594 176.870 -0.212 0.000 1.188 108 L CA -0.163 54.534 54.840 -0.240 0.000 0.821 108 L CB 1.093 43.057 42.059 -0.158 0.000 1.102 108 L HN 0.824 nan 8.230 nan 0.000 0.470 109 S N -0.427 115.191 115.700 -0.138 0.000 2.383 109 S HA -0.050 4.432 4.470 0.020 0.000 0.227 109 S C 0.683 175.234 174.600 -0.082 0.000 1.026 109 S CA 0.520 58.657 58.200 -0.104 0.000 0.981 109 S CB -0.214 62.944 63.200 -0.071 0.000 0.818 109 S HN 0.698 nan 8.310 nan 0.000 0.472 110 S N 1.561 117.220 115.700 -0.069 0.000 2.568 110 S HA 0.740 5.223 4.470 0.020 0.000 0.293 110 S C -3.299 171.272 174.600 -0.048 0.000 1.089 110 S CA -1.843 56.330 58.200 -0.046 0.000 0.945 110 S CB 1.432 64.618 63.200 -0.024 0.000 1.077 110 S HN 0.073 nan 8.310 nan 0.000 0.485 111 P HA 0.386 nan 4.420 nan 0.000 0.275 111 P C -0.625 176.670 177.300 -0.008 0.000 1.228 111 P CA -0.295 62.794 63.100 -0.018 0.000 0.786 111 P CB 0.257 31.959 31.700 0.003 0.000 0.927 112 A N 2.653 125.472 122.820 -0.002 0.000 2.498 112 A HA 0.211 4.544 4.320 0.020 0.000 0.239 112 A C 0.050 177.642 177.584 0.013 0.000 1.068 112 A CA -0.203 51.837 52.037 0.004 0.000 0.766 112 A CB -0.257 18.749 19.000 0.010 0.000 1.003 112 A HN 0.399 nan 8.150 nan 0.000 0.497 113 V N 4.309 124.231 119.914 0.014 0.000 2.470 113 V HA 0.084 4.216 4.120 0.020 0.000 0.276 113 V C 0.315 176.422 176.094 0.021 0.000 1.040 113 V CA -0.253 62.058 62.300 0.018 0.000 1.008 113 V CB 0.427 32.261 31.823 0.018 0.000 0.990 113 V HN 0.592 nan 8.190 nan 0.000 0.477 114 I N 6.131 126.716 120.570 0.024 0.000 2.395 114 I HA 0.419 4.602 4.170 0.020 0.000 0.289 114 I C 0.217 176.349 176.117 0.026 0.000 1.023 114 I CA 0.266 61.583 61.300 0.029 0.000 1.350 114 I CB 0.956 38.976 38.000 0.033 0.000 1.409 114 I HN 0.989 nan 8.210 nan 0.000 0.507 115 N N 4.003 122.718 118.700 0.026 0.000 3.449 115 N HA 0.387 5.139 4.740 0.020 0.000 0.312 115 N C 0.155 175.679 175.510 0.024 0.000 1.582 115 N CA -0.313 52.751 53.050 0.023 0.000 0.850 115 N CB 0.343 38.841 38.487 0.020 0.000 1.822 115 N HN 0.287 nan 8.380 nan 0.000 0.577 116 A N -0.879 121.953 122.820 0.020 0.000 2.067 116 A HA -0.039 4.294 4.320 0.020 0.000 0.219 116 A C 1.429 179.022 177.584 0.015 0.000 1.158 116 A CA 1.028 53.076 52.037 0.019 0.000 0.661 116 A CB -0.510 18.498 19.000 0.013 0.000 0.801 116 A HN 0.467 nan 8.150 nan 0.000 0.452 117 R N -1.143 119.364 120.500 0.012 0.000 2.290 117 R HA 0.229 4.581 4.340 0.020 0.000 0.197 117 R C -0.582 175.722 176.300 0.007 0.000 0.913 117 R CA 0.381 56.484 56.100 0.006 0.000 1.040 117 R CB 0.146 30.451 30.300 0.009 0.000 0.992 117 R HN 0.283 nan 8.270 nan 0.000 0.500 118 V N 0.511 120.436 119.914 0.017 0.000 2.488 118 V HA 0.426 4.558 4.120 0.020 0.000 0.293 118 V C -0.487 175.633 176.094 0.043 0.000 1.027 118 V CA -0.569 61.746 62.300 0.024 0.000 0.862 118 V CB 1.870 33.701 31.823 0.014 0.000 1.008 118 V HN 0.054 nan 8.190 nan 0.000 0.428 119 S N 2.593 118.333 115.700 0.067 0.000 2.588 119 S HA 0.753 5.236 4.470 0.020 0.000 0.269 119 S C -0.235 174.448 174.600 0.138 0.000 1.157 119 S CA -0.002 58.252 58.200 0.089 0.000 0.824 119 S CB 2.277 65.528 63.200 0.086 0.000 1.126 119 S HN 0.996 nan 8.310 nan 0.000 0.464 120 T N 0.310 114.938 114.554 0.122 0.000 2.881 120 T HA 0.762 5.124 4.350 0.020 0.000 0.278 120 T C -0.352 174.415 174.700 0.113 0.000 0.982 120 T CA -0.501 61.673 62.100 0.124 0.000 0.989 120 T CB 0.999 69.916 68.868 0.081 0.000 1.058 120 T HN 0.474 nan 8.240 nan 0.000 0.529 121 I N 0.750 121.343 120.570 0.038 0.000 2.646 121 I HA 0.523 4.705 4.170 0.020 0.000 0.299 121 I C 0.179 176.254 176.117 -0.071 0.000 1.036 121 I CA -0.432 60.796 61.300 -0.121 0.000 1.074 121 I CB 2.192 39.904 38.000 -0.481 0.000 1.258 121 I HN 0.867 nan 8.210 nan 0.000 0.430 122 S N 6.284 121.938 115.700 -0.076 0.000 2.549 122 S HA 0.351 4.833 4.470 0.020 0.000 0.286 122 S C 0.073 174.654 174.600 -0.031 0.000 1.314 122 S CA -0.426 57.751 58.200 -0.038 0.000 1.062 122 S CB -0.066 63.114 63.200 -0.032 0.000 0.865 122 S HN 0.522 nan 8.310 nan 0.000 0.498 123 L N 5.745 126.969 121.223 0.001 0.000 2.476 123 L HA 0.315 4.667 4.340 0.020 0.000 0.264 123 L C -1.782 175.114 176.870 0.044 0.000 1.224 123 L CA -1.849 53.008 54.840 0.029 0.000 0.821 123 L CB -0.050 42.032 42.059 0.037 0.000 1.101 123 L HN 0.524 nan 8.230 nan 0.000 0.488 124 P HA 0.122 nan 4.420 nan 0.000 0.275 124 P C -0.594 176.811 177.300 0.175 0.000 1.228 124 P CA -0.326 62.840 63.100 0.111 0.000 0.786 124 P CB 0.848 32.651 31.700 0.171 0.000 0.927 128 P HA 0.477 nan 4.420 nan 0.000 0.274 128 P C -2.616 174.479 177.300 -0.343 0.000 1.237 128 P CA -0.911 61.856 63.100 -0.554 0.000 0.793 128 P CB -0.051 31.384 31.700 -0.441 0.000 0.977 129 P HA 0.351 nan 4.420 nan 0.000 0.292 129 P C -0.864 176.345 177.300 -0.151 0.000 1.283 129 P CA -0.502 62.485 63.100 -0.188 0.000 0.835 129 P CB 1.023 32.637 31.700 -0.144 0.000 1.017 133 G N 0.650 109.434 108.800 -0.025 0.000 2.241 133 G HA2 -0.113 3.859 3.960 0.020 0.000 0.244 133 G HA3 -0.113 3.859 3.960 0.020 0.000 0.244 133 G C 0.614 175.494 174.900 -0.034 0.000 0.998 133 G CA 0.725 45.806 45.100 -0.033 0.000 0.621 133 G HN 1.761 nan 8.290 nan 0.000 0.519 134 T N 1.315 115.850 114.554 -0.030 0.000 2.946 134 T HA 0.406 4.768 4.350 0.020 0.000 0.311 134 T C 0.285 174.966 174.700 -0.032 0.000 1.063 134 T CA 0.660 62.743 62.100 -0.028 0.000 1.139 134 T CB 1.436 70.286 68.868 -0.030 0.000 0.994 134 T HN 0.381 nan 8.240 nan 0.000 0.547 135 E N 0.927 121.114 120.200 -0.023 0.000 2.227 135 E HA 0.409 4.771 4.350 0.020 0.000 0.282 135 E C -0.891 175.701 176.600 -0.014 0.000 1.015 135 E CA -0.283 56.106 56.400 -0.018 0.000 0.823 135 E CB 0.469 30.172 29.700 0.004 0.000 1.081 135 E HN 0.652 nan 8.360 nan 0.000 0.396 136 c N 3.246 121.830 118.600 -0.026 0.000 2.667 136 c HA 0.602 5.185 4.570 0.020 0.000 0.323 136 c C -0.954 173.131 174.090 -0.008 0.000 1.214 136 c CA -0.919 55.392 56.329 -0.030 0.000 1.721 136 c CB 0.847 43.312 42.510 -0.076 0.000 2.275 136 c HN 0.667 nan 8.230 nan 0.000 0.491 137 L N 3.006 124.230 121.223 0.001 0.000 2.298 137 L HA 0.663 5.015 4.340 0.020 0.000 0.284 137 L C -0.685 176.178 176.870 -0.011 0.000 1.013 137 L CA 0.027 54.879 54.840 0.021 0.000 0.824 137 L CB 0.380 42.480 42.059 0.068 0.000 1.221 137 L HN 0.548 nan 8.230 nan 0.000 0.418 138 I N 4.036 124.579 120.570 -0.044 0.000 2.412 138 I HA 0.621 4.803 4.170 0.020 0.000 0.296 138 I C -0.137 175.930 176.117 -0.084 0.000 0.987 138 I CA -0.419 60.848 61.300 -0.054 0.000 1.180 138 I CB 1.758 39.724 38.000 -0.057 0.000 1.340 138 I HN 0.717 nan 8.210 nan 0.000 0.455 139 S N 3.410 119.061 115.700 -0.081 0.000 2.556 139 S HA 0.988 5.470 4.470 0.020 0.000 0.271 139 S C -0.573 173.895 174.600 -0.220 0.000 1.135 139 S CA -0.724 57.359 58.200 -0.195 0.000 0.858 139 S CB 2.551 65.613 63.200 -0.229 0.000 1.114 139 S HN 1.157 nan 8.310 nan 0.000 0.468 140 G N -0.053 108.517 108.800 -0.383 0.000 2.340 140 G HA2 0.383 4.355 3.960 0.020 0.000 0.298 140 G HA3 0.383 4.355 3.960 0.020 0.000 0.298 140 G C -1.250 173.402 174.900 -0.412 0.000 1.498 140 G CA -0.852 44.048 45.100 -0.332 0.000 0.847 140 G HN 0.656 nan 8.290 nan 0.000 0.594 141 W N 1.454 122.724 121.300 -0.051 0.000 3.269 141 W HA 0.393 5.065 4.660 0.020 0.000 0.413 141 W C 1.071 177.600 176.519 0.017 0.000 1.057 141 W CA -0.207 57.107 57.345 -0.051 0.000 1.953 141 W CB 0.737 30.146 29.460 -0.086 0.000 1.053 141 W HN 0.797 nan 8.180 nan 0.000 0.753 142 G N 1.261 110.151 108.800 0.149 0.000 2.634 142 G HA2 -0.079 3.893 3.960 0.020 0.000 0.255 142 G HA3 -0.079 3.893 3.960 0.020 0.000 0.255 142 G C 0.167 175.028 174.900 -0.064 0.000 1.205 142 G CA -0.423 44.745 45.100 0.114 0.000 0.884 142 G HN -0.033 nan 8.290 nan 0.000 0.549 143 N N -0.769 117.755 118.700 -0.293 0.000 2.293 143 N HA -0.054 4.698 4.740 0.020 0.000 0.253 143 N C 1.589 176.941 175.510 -0.264 0.000 1.248 143 N CA 0.873 53.561 53.050 -0.603 0.000 0.845 143 N CB 0.919 39.027 38.487 -0.632 0.000 1.073 143 N HN 0.528 nan 8.380 nan 0.000 0.464 144 T N 0.319 114.737 114.554 -0.227 0.000 3.069 144 T HA 0.246 4.609 4.350 0.020 0.000 0.252 144 T C 0.695 175.352 174.700 -0.072 0.000 1.053 144 T CA -0.099 61.934 62.100 -0.112 0.000 0.964 144 T CB -0.203 68.619 68.868 -0.077 0.000 1.005 144 T HN 0.293 nan 8.240 nan 0.000 0.532 145 L N 1.539 122.705 121.223 -0.095 0.000 2.307 145 L HA 0.494 4.846 4.340 0.020 0.000 0.284 145 L C 1.194 178.072 176.870 0.014 0.000 1.023 145 L CA -0.907 53.920 54.840 -0.022 0.000 0.810 145 L CB 1.719 43.771 42.059 -0.012 0.000 1.231 145 L HN -0.002 nan 8.230 nan 0.000 0.423 146 S N 1.901 117.658 115.700 0.094 0.000 2.399 146 S HA -0.070 4.412 4.470 0.020 0.000 0.231 146 S C 0.093 174.852 174.600 0.265 0.000 1.022 146 S CA 1.211 59.522 58.200 0.185 0.000 0.983 146 S CB -0.101 63.242 63.200 0.239 0.000 0.803 146 S HN 0.480 nan 8.310 nan 0.000 0.480 147 F N 0.637 120.636 119.950 0.082 0.000 2.529 147 F HA 0.586 5.125 4.527 0.019 0.000 0.320 147 F C 0.642 176.472 175.800 0.050 0.000 1.118 147 F CA 0.341 58.389 58.000 0.080 0.000 0.915 147 F CB 1.031 40.072 39.000 0.068 0.000 1.161 147 F HN 0.300 nan 8.300 nan 0.000 0.445 148 G N 3.293 111.587 108.800 -0.844 0.000 2.509 148 G HA2 0.332 4.304 3.960 0.020 0.000 0.256 148 G HA3 0.332 4.304 3.960 0.020 0.000 0.256 148 G C -0.838 173.936 174.900 -0.210 0.000 1.152 148 G CA -0.089 44.697 45.100 -0.523 0.000 0.951 148 G HN 2.022 nan 8.290 nan 0.000 0.559 149 A N -0.452 122.311 122.820 -0.095 0.000 2.534 149 A HA 0.630 4.962 4.320 0.020 0.000 0.300 149 A C -1.234 176.331 177.584 -0.031 0.000 1.054 149 A CA 0.926 52.932 52.037 -0.052 0.000 0.858 149 A CB 1.484 20.572 19.000 0.147 0.000 1.333 149 A HN 1.508 nan 8.150 nan 0.000 0.391 150 D N 1.455 121.766 120.400 -0.149 0.000 2.389 150 D HA 0.527 5.180 4.640 0.020 0.000 0.256 150 D C -1.471 174.711 176.300 -0.197 0.000 1.239 150 D CA 0.054 54.005 54.000 -0.081 0.000 0.925 150 D CB 0.391 41.156 40.800 -0.057 0.000 1.145 150 D HN 0.402 nan 8.370 nan 0.000 0.542 151 Y N 4.041 124.351 120.300 0.016 0.000 2.404 151 Y HA 0.308 4.869 4.550 0.020 0.000 0.344 151 Y C -1.627 174.290 175.900 0.027 0.000 0.995 151 Y CA -1.572 56.544 58.100 0.026 0.000 1.201 151 Y CB 0.789 39.264 38.460 0.023 0.000 1.151 151 Y HN 0.268 nan 8.280 nan 0.000 0.517 152 P HA 0.144 nan 4.420 nan 0.000 0.286 152 P C -0.418 176.966 177.300 0.139 0.000 1.261 152 P CA -0.404 62.754 63.100 0.097 0.000 0.821 152 P CB 1.929 33.661 31.700 0.052 0.000 1.013 153 D N 0.356 120.802 120.400 0.076 0.000 2.183 153 D HA -0.045 4.607 4.640 0.020 0.000 0.203 153 D C 0.329 176.705 176.300 0.125 0.000 0.969 153 D CA 1.230 55.250 54.000 0.034 0.000 0.842 153 D CB 0.350 41.149 40.800 -0.002 0.000 0.957 153 D HN 0.532 nan 8.370 nan 0.000 0.484 154 E N 0.766 121.009 120.200 0.072 0.000 2.283 154 E HA 0.210 4.572 4.350 0.020 0.000 0.278 154 E C -0.217 176.269 176.600 -0.190 0.000 1.027 154 E CA -0.843 55.495 56.400 -0.103 0.000 0.843 154 E CB 1.927 31.540 29.700 -0.144 0.000 1.062 154 E HN -0.053 nan 8.360 nan 0.000 0.401 155 L N 3.871 124.802 121.223 -0.485 0.000 2.513 155 L HA 0.001 4.353 4.340 0.020 0.000 0.272 155 L C -0.401 176.147 176.870 -0.538 0.000 1.187 155 L CA 0.580 54.883 54.840 -0.896 0.000 0.895 155 L CB 0.000 41.517 42.059 -0.903 0.000 1.147 155 L HN 0.276 nan 8.230 nan 0.000 0.483 156 K N 4.398 124.482 120.400 -0.526 0.000 2.156 156 K HA 0.546 4.878 4.320 0.020 0.000 0.250 156 K C -0.957 175.378 176.600 -0.442 0.000 0.955 156 K CA -0.435 55.621 56.287 -0.386 0.000 0.855 156 K CB 1.664 34.003 32.500 -0.269 0.000 1.101 156 K HN 0.603 nan 8.250 nan 0.000 0.434 157 c N 1.502 119.743 118.600 -0.598 0.000 2.802 157 c HA 0.662 5.244 4.570 0.020 0.000 0.307 157 c C -0.998 172.672 174.090 -0.699 0.000 1.222 157 c CA -0.832 55.083 56.329 -0.690 0.000 1.580 157 c CB 1.449 43.395 42.510 -0.939 0.000 2.119 157 c HN 0.759 nan 8.230 nan 0.000 0.479 158 L N 2.541 123.574 121.223 -0.317 0.000 2.476 158 L HA 0.508 4.861 4.340 0.020 0.000 0.269 158 L C -1.324 175.604 176.870 0.097 0.000 0.965 158 L CA 0.164 54.981 54.840 -0.039 0.000 0.845 158 L CB 1.465 43.537 42.059 0.023 0.000 1.259 158 L HN 0.594 nan 8.230 nan 0.000 0.403 159 D N 4.877 125.429 120.400 0.253 0.000 2.317 159 D HA 0.638 5.290 4.640 0.020 0.000 0.252 159 D C -0.496 175.959 176.300 0.259 0.000 1.174 159 D CA 0.319 54.453 54.000 0.224 0.000 0.866 159 D CB 1.767 42.711 40.800 0.239 0.000 1.127 159 D HN 0.703 nan 8.370 nan 0.000 0.467 160 A N 3.867 126.738 122.820 0.086 0.000 2.488 160 A HA 0.555 4.887 4.320 0.020 0.000 0.295 160 A C -2.853 174.612 177.584 -0.198 0.000 1.045 160 A CA -1.319 50.654 52.037 -0.108 0.000 0.703 160 A CB 2.289 21.232 19.000 -0.095 0.000 1.271 160 A HN 0.249 nan 8.150 nan 0.000 0.400 161 P HA 0.331 nan 4.420 nan 0.000 0.284 161 P C -0.065 177.128 177.300 -0.178 0.000 1.253 161 P CA -0.051 62.930 63.100 -0.198 0.000 0.800 161 P CB 1.232 32.813 31.700 -0.198 0.000 0.961 162 V N 4.291 124.160 119.914 -0.074 0.000 2.557 162 V HA -0.067 4.066 4.120 0.020 0.000 0.301 162 V C 1.106 177.197 176.094 -0.005 0.000 1.026 162 V CA 0.561 62.871 62.300 0.016 0.000 1.137 162 V CB -0.664 31.214 31.823 0.090 0.000 0.917 162 V HN 0.369 nan 8.190 nan 0.000 0.484 163 L N 4.344 125.578 121.223 0.018 0.000 2.387 163 L HA 0.486 4.838 4.340 0.020 0.000 0.266 163 L C 0.960 177.863 176.870 0.055 0.000 1.059 163 L CA -0.611 54.236 54.840 0.012 0.000 0.801 163 L CB 1.552 43.613 42.059 0.003 0.000 1.223 163 L HN 0.794 nan 8.230 nan 0.000 0.456 164 T N -2.259 112.317 114.554 0.036 0.000 2.860 164 T HA 0.044 4.406 4.350 0.020 0.000 0.299 164 T C 0.781 175.518 174.700 0.062 0.000 1.045 164 T CA -0.643 61.481 62.100 0.040 0.000 1.071 164 T CB 1.058 69.941 68.868 0.024 0.000 0.985 164 T HN 0.448 nan 8.240 nan 0.000 0.537 165 Q N 0.841 120.676 119.800 0.058 0.000 2.119 165 Q HA 0.017 4.369 4.340 0.020 0.000 0.201 165 Q C 2.654 178.693 176.000 0.066 0.000 0.972 165 Q CA 1.920 57.766 55.803 0.071 0.000 0.847 165 Q CB -1.295 27.477 28.738 0.058 0.000 0.903 165 Q HN 0.932 nan 8.270 nan 0.000 0.433 166 A N 0.922 123.771 122.820 0.049 0.000 1.902 166 A HA -0.226 4.106 4.320 0.020 0.000 0.217 166 A C 2.034 179.647 177.584 0.048 0.000 1.181 166 A CA 1.699 53.763 52.037 0.044 0.000 0.623 166 A CB -0.472 18.546 19.000 0.031 0.000 0.818 166 A HN 0.420 nan 8.150 nan 0.000 0.443 167 E N -1.184 119.043 120.200 0.045 0.000 2.051 167 E HA -0.202 4.160 4.350 0.020 0.000 0.192 167 E C 2.079 178.718 176.600 0.064 0.000 0.991 167 E CA 1.187 57.612 56.400 0.042 0.000 0.799 167 E CB -0.389 29.331 29.700 0.033 0.000 0.748 167 E HN 0.663 nan 8.360 nan 0.000 0.449 168 c N 0.887 119.541 118.600 0.089 0.000 2.413 168 c HA -0.140 4.443 4.570 0.020 0.000 0.276 168 c C 2.486 176.679 174.090 0.172 0.000 1.248 168 c CA 1.041 57.452 56.329 0.137 0.000 1.742 168 c CB -0.496 42.091 42.510 0.128 0.000 2.017 168 c HN 0.272 nan 8.230 nan 0.000 0.481 169 K N 0.349 120.825 120.400 0.126 0.000 2.062 169 K HA 0.055 4.387 4.320 0.020 0.000 0.205 169 K C 2.185 178.845 176.600 0.100 0.000 1.051 169 K CA 1.378 57.740 56.287 0.125 0.000 0.941 169 K CB -0.327 32.227 32.500 0.089 0.000 0.719 169 K HN 0.494 nan 8.250 nan 0.000 0.440 170 A N 0.243 123.100 122.820 0.063 0.000 1.972 170 A HA -0.146 4.187 4.320 0.020 0.000 0.219 170 A C 2.064 179.643 177.584 -0.008 0.000 1.169 170 A CA 1.978 54.032 52.037 0.029 0.000 0.635 170 A CB -0.485 18.527 19.000 0.019 0.000 0.810 170 A HN 0.219 nan 8.150 nan 0.000 0.446 171 S N -2.021 113.662 115.700 -0.028 0.000 2.406 171 S HA 0.004 4.486 4.470 0.020 0.000 0.228 171 S C -0.041 174.304 174.600 -0.424 0.000 1.020 171 S CA 0.768 58.831 58.200 -0.229 0.000 0.965 171 S CB -0.237 62.813 63.200 -0.249 0.000 0.798 171 S HN 0.617 nan 8.310 nan 0.000 0.488 172 Y N 0.871 121.207 120.300 0.060 0.000 2.511 172 Y HA 0.375 4.930 4.550 0.008 0.000 0.356 172 Y C -2.940 173.019 175.900 0.098 0.000 1.002 172 Y CA -2.951 55.210 58.100 0.103 0.000 1.127 172 Y CB 0.219 38.778 38.460 0.165 0.000 1.137 172 Y HN 0.024 nan 8.280 nan 0.000 0.652 173 P HA 0.126 nan 4.420 nan 0.000 0.262 173 P C 1.031 178.403 177.300 0.119 0.000 1.199 173 P CA 1.495 64.663 63.100 0.113 0.000 0.763 173 P CB 0.717 32.453 31.700 0.061 0.000 0.790 174 G N 3.024 111.887 108.800 0.106 0.000 2.195 174 G HA2 -0.234 3.738 3.960 0.020 0.000 0.246 174 G HA3 -0.234 3.738 3.960 0.020 0.000 0.246 174 G C 0.943 175.896 174.900 0.088 0.000 0.984 174 G CA -0.099 45.048 45.100 0.079 0.000 0.633 174 G HN 0.509 nan 8.290 nan 0.000 0.525 175 K N -0.448 120.046 120.400 0.157 0.000 2.450 175 K HA 0.355 4.687 4.320 0.020 0.000 0.206 175 K C 0.516 177.258 176.600 0.238 0.000 1.148 175 K CA -0.024 56.365 56.287 0.171 0.000 1.014 175 K CB 1.093 33.763 32.500 0.282 0.000 0.966 175 K HN 0.368 nan 8.250 nan 0.000 0.566 176 I N 3.592 124.292 120.570 0.216 0.000 2.307 176 I HA 0.089 4.271 4.170 0.020 0.000 0.289 176 I C 0.944 177.146 176.117 0.142 0.000 1.021 176 I CA -0.140 61.280 61.300 0.200 0.000 1.224 176 I CB 0.495 38.598 38.000 0.171 0.000 1.376 176 I HN 0.015 nan 8.210 nan 0.000 0.470 177 T N 1.707 116.346 114.554 0.141 0.000 2.852 177 T HA 0.182 4.545 4.350 0.020 0.000 0.281 177 T C 1.129 175.890 174.700 0.102 0.000 0.993 177 T CA -0.578 61.582 62.100 0.100 0.000 0.933 177 T CB 1.352 70.270 68.868 0.084 0.000 1.187 177 T HN 0.579 nan 8.240 nan 0.000 0.559 178 N N -0.116 118.628 118.700 0.073 0.000 2.459 178 N HA -0.131 4.621 4.740 0.020 0.000 0.181 178 N C 1.618 177.174 175.510 0.076 0.000 1.046 178 N CA 1.199 54.283 53.050 0.058 0.000 0.904 178 N CB -0.113 38.386 38.487 0.020 0.000 0.964 178 N HN 0.705 nan 8.380 nan 0.000 0.444 179 S N -0.614 115.156 115.700 0.117 0.000 2.593 179 S HA 0.201 4.683 4.470 0.020 0.000 0.217 179 S C 0.688 175.445 174.600 0.262 0.000 0.966 179 S CA -0.308 58.007 58.200 0.191 0.000 0.914 179 S CB 0.020 63.363 63.200 0.238 0.000 0.776 179 S HN 0.158 nan 8.310 nan 0.000 0.523 180 M N 1.863 121.608 119.600 0.242 0.000 2.456 180 M HA 0.659 5.151 4.480 0.020 0.000 0.324 180 M C -1.066 175.443 176.300 0.347 0.000 1.124 180 M CA -0.971 54.491 55.300 0.270 0.000 0.959 180 M CB 2.055 34.771 32.600 0.193 0.000 1.692 180 M HN 0.356 nan 8.290 nan 0.000 0.444 181 F N -0.023 119.965 119.950 0.063 0.000 2.662 181 F HA 0.817 5.354 4.527 0.016 0.000 0.312 181 F C -1.703 174.147 175.800 0.083 0.000 1.113 181 F CA -1.791 56.242 58.000 0.055 0.000 0.951 181 F CB 0.705 39.736 39.000 0.052 0.000 1.344 181 F HN 0.493 nan 8.300 nan 0.000 0.462 182 c N 1.605 120.202 118.600 -0.005 0.000 2.376 182 c HA 0.851 5.433 4.570 0.020 0.000 0.335 182 c C -0.417 173.593 174.090 -0.133 0.000 1.229 182 c CA -0.760 55.528 56.329 -0.069 0.000 1.867 182 c CB 1.090 43.614 42.510 0.023 0.000 2.319 182 c HN 0.662 nan 8.230 nan 0.000 0.515 183 V N 3.466 123.287 119.914 -0.154 0.000 2.398 183 V HA 0.360 4.493 4.120 0.020 0.000 0.282 183 V C -0.979 175.032 176.094 -0.138 0.000 1.014 183 V CA -0.230 61.908 62.300 -0.269 0.000 0.838 183 V CB 0.294 31.739 31.823 -0.630 0.000 1.018 183 V HN 0.702 nan 8.190 nan 0.000 0.432 184 F N 4.110 124.086 119.950 0.044 0.000 2.385 184 F HA 0.477 5.016 4.527 0.021 0.000 0.360 184 F C 1.256 177.084 175.800 0.047 0.000 1.122 184 F CA -0.778 57.247 58.000 0.041 0.000 1.090 184 F CB 1.404 40.428 39.000 0.040 0.000 1.150 184 F HN 0.302 nan 8.300 nan 0.000 0.472 185 L N 2.103 123.420 121.223 0.156 0.000 2.353 185 L HA -0.175 4.178 4.340 0.020 0.000 0.220 185 L C 2.238 179.180 176.870 0.120 0.000 1.133 185 L CA 1.196 56.104 54.840 0.113 0.000 0.798 185 L CB -0.528 41.571 42.059 0.067 0.000 0.922 185 L HN 0.700 nan 8.230 nan 0.000 0.445 186 E N 0.971 121.259 120.200 0.147 0.000 2.358 186 E HA 0.084 4.447 4.350 0.020 0.000 0.195 186 E C 0.853 177.510 176.600 0.095 0.000 1.010 186 E CA 0.489 56.951 56.400 0.103 0.000 0.856 186 E CB -0.010 29.744 29.700 0.089 0.000 0.795 186 E HN 0.272 nan 8.360 nan 0.000 0.504 187 G N 1.914 110.797 108.800 0.139 0.000 3.295 187 G HA2 -0.221 3.751 3.960 0.020 0.000 0.686 187 G HA3 -0.221 3.751 3.960 0.020 0.000 0.686 187 G C -0.799 174.146 174.900 0.074 0.000 0.958 187 G CA -0.257 44.926 45.100 0.139 0.000 0.787 187 G HN 0.255 nan 8.290 nan 0.000 0.523 188 K N 0.719 121.113 120.400 -0.011 0.000 7.188 188 K HA -0.029 4.304 4.320 0.020 0.000 0.734 188 K C -0.491 176.206 176.600 0.162 0.000 2.514 188 K CA 1.338 57.623 56.287 -0.004 0.000 1.818 188 K CB -0.261 32.068 32.500 -0.286 0.000 2.025 188 K HN 1.136 nan 8.250 nan 0.000 0.292 189 D N -0.119 120.358 120.400 0.128 0.000 2.769 189 D HA 0.249 4.902 4.640 0.020 0.000 0.309 189 D C -1.113 175.244 176.300 0.095 0.000 1.315 189 D CA 0.170 54.257 54.000 0.144 0.000 0.780 189 D CB 1.258 42.131 40.800 0.123 0.000 1.312 189 D HN 0.368 nan 8.370 nan 0.000 0.437 190 S N -0.522 115.238 115.700 0.101 0.000 2.672 190 S HA 0.781 5.263 4.470 0.020 0.000 0.276 190 S C 0.038 174.649 174.600 0.018 0.000 1.207 190 S CA -0.498 57.740 58.200 0.065 0.000 1.002 190 S CB 1.579 64.847 63.200 0.114 0.000 0.998 190 S HN 0.664 nan 8.310 nan 0.000 0.542 191 c N 0.086 118.695 118.600 0.015 0.000 3.321 191 c HA 0.576 5.158 4.570 0.020 0.000 0.363 191 c C -1.048 173.073 174.090 0.053 0.000 1.705 191 c CA -0.484 55.848 56.329 0.005 0.000 1.298 191 c CB 1.179 43.671 42.510 -0.029 0.000 2.086 191 c HN 1.017 nan 8.230 nan 0.000 0.438 192 Q N 0.805 120.653 119.800 0.080 0.000 2.315 192 Q HA 0.334 4.686 4.340 0.020 0.000 0.289 192 Q C 0.748 176.920 176.000 0.286 0.000 1.044 192 Q CA 1.261 57.175 55.803 0.185 0.000 0.920 192 Q CB 0.096 28.973 28.738 0.233 0.000 1.214 192 Q HN 0.635 nan 8.270 nan 0.000 0.392 193 R N 1.250 121.910 120.500 0.266 0.000 3.653 193 R HA -0.227 4.125 4.340 0.020 0.000 0.485 193 R C -0.128 176.289 176.300 0.196 0.000 0.840 193 R CA 1.225 57.476 56.100 0.252 0.000 1.409 193 R CB -0.924 29.581 30.300 0.341 0.000 2.089 193 R HN 0.766 nan 8.270 nan 0.000 0.482 194 D N 0.372 120.865 120.400 0.155 0.000 2.317 194 D HA 0.109 4.761 4.640 0.020 0.000 0.211 194 D C 0.816 177.179 176.300 0.104 0.000 0.966 194 D CA 1.078 55.145 54.000 0.112 0.000 0.876 194 D CB -0.085 40.760 40.800 0.076 0.000 0.927 194 D HN 0.504 nan 8.370 nan 0.000 0.519 195 A N -0.132 122.764 122.820 0.126 0.000 2.561 195 A HA 0.364 4.696 4.320 0.020 0.000 0.234 195 A C 1.643 179.235 177.584 0.013 0.000 1.055 195 A CA 0.972 53.077 52.037 0.114 0.000 0.756 195 A CB -0.009 19.145 19.000 0.258 0.000 0.986 195 A HN 0.372 nan 8.150 nan 0.000 0.505 196 G N 1.134 109.926 108.800 -0.012 0.000 2.253 196 G HA2 -0.037 3.936 3.960 0.020 0.000 0.251 196 G HA3 -0.037 3.936 3.960 0.020 0.000 0.251 196 G C 1.050 175.977 174.900 0.044 0.000 0.998 196 G CA 0.651 45.736 45.100 -0.025 0.000 0.621 196 G HN 2.034 nan 8.290 nan 0.000 0.524 197 G N 0.786 109.629 108.800 0.071 0.000 2.616 197 G HA2 0.601 4.574 3.960 0.020 0.000 0.268 197 G HA3 0.601 4.574 3.960 0.020 0.000 0.268 197 G C -2.100 172.873 174.900 0.121 0.000 1.213 197 G CA -0.296 44.859 45.100 0.093 0.000 0.926 197 G HN 0.344 nan 8.290 nan 0.000 0.523 198 P HA 0.311 nan 4.420 nan 0.000 0.284 198 P C -0.727 176.622 177.300 0.080 0.000 1.253 198 P CA -0.416 62.764 63.100 0.132 0.000 0.800 198 P CB 1.825 33.666 31.700 0.234 0.000 0.961 199 V N 4.323 124.258 119.914 0.034 0.000 2.313 199 V HA 0.213 4.346 4.120 0.020 0.000 0.278 199 V C 0.240 176.321 176.094 -0.020 0.000 1.017 199 V CA -0.619 61.646 62.300 -0.058 0.000 0.823 199 V CB 1.654 33.341 31.823 -0.227 0.000 1.010 199 V HN 0.270 nan 8.190 nan 0.000 0.443 200 V N 4.310 124.208 119.914 -0.027 0.000 2.384 200 V HA 0.392 4.524 4.120 0.020 0.000 0.287 200 V C -0.208 175.868 176.094 -0.029 0.000 1.020 200 V CA -0.336 61.932 62.300 -0.053 0.000 0.850 200 V CB 1.671 33.434 31.823 -0.101 0.000 0.987 200 V HN 0.957 nan 8.190 nan 0.000 0.436 201 c N 4.215 122.796 118.600 -0.030 0.000 2.335 201 c HA 0.419 5.001 4.570 0.020 0.000 0.318 201 c C 0.759 174.832 174.090 -0.028 0.000 1.150 201 c CA -1.128 55.188 56.329 -0.022 0.000 1.466 201 c CB -0.847 41.654 42.510 -0.015 0.000 2.024 201 c HN 1.090 nan 8.230 nan 0.000 0.429 202 N N 2.034 120.722 118.700 -0.019 0.000 2.738 202 N HA -0.173 4.580 4.740 0.020 0.000 0.249 202 N C 1.033 176.526 175.510 -0.027 0.000 1.047 202 N CA 0.814 53.853 53.050 -0.018 0.000 0.707 202 N CB -0.887 37.587 38.487 -0.021 0.000 0.937 202 N HN 1.397 nan 8.380 nan 0.000 0.545 203 G N -1.426 107.351 108.800 -0.037 0.000 2.179 203 G HA2 -0.355 3.617 3.960 0.020 0.000 0.260 203 G HA3 -0.355 3.617 3.960 0.020 0.000 0.260 203 G C 0.028 174.872 174.900 -0.092 0.000 0.977 203 G CA 0.943 46.008 45.100 -0.059 0.000 0.641 203 G HN 0.548 nan 8.290 nan 0.000 0.533 210 Q N 2.120 121.963 119.800 0.072 0.000 2.391 210 Q HA 0.486 4.838 4.340 0.020 0.000 0.211 210 Q C 0.606 176.774 176.000 0.282 0.000 0.908 210 Q CA 0.856 56.733 55.803 0.124 0.000 0.920 210 Q CB 1.607 30.396 28.738 0.086 0.000 1.056 210 Q HN 0.747 nan 8.270 nan 0.000 0.523 211 G N -0.287 108.678 108.800 0.275 0.000 2.659 211 G HA2 0.523 4.495 3.960 0.020 0.000 0.296 211 G HA3 0.523 4.495 3.960 0.020 0.000 0.296 211 G C -1.501 173.541 174.900 0.237 0.000 1.369 211 G CA -0.329 44.981 45.100 0.351 0.000 0.937 211 G HN -0.077 nan 8.290 nan 0.000 0.485 212 V N 1.322 121.402 119.914 0.277 0.000 2.409 212 V HA 0.300 4.433 4.120 0.020 0.000 0.291 212 V C 0.375 176.629 176.094 0.267 0.000 1.020 212 V CA -0.721 61.707 62.300 0.214 0.000 0.848 212 V CB 1.600 33.507 31.823 0.139 0.000 0.990 212 V HN 0.646 nan 8.190 nan 0.000 0.430 213 V N 4.425 124.499 119.914 0.266 0.000 2.539 213 V HA 0.044 4.177 4.120 0.020 0.000 0.300 213 V C 1.056 177.166 176.094 0.028 0.000 1.019 213 V CA 1.256 63.621 62.300 0.108 0.000 1.160 213 V CB 0.589 32.492 31.823 0.134 0.000 0.901 213 V HN 1.066 nan 8.190 nan 0.000 0.481 214 S N 5.016 120.634 115.700 -0.136 0.000 3.214 214 S HA 0.417 4.899 4.470 0.020 0.000 0.182 214 S C -0.090 174.594 174.600 0.140 0.000 0.728 214 S CA -0.019 58.258 58.200 0.128 0.000 0.814 214 S CB 0.576 63.855 63.200 0.132 0.000 0.859 214 S HN 0.881 nan 8.310 nan 0.000 0.647 215 W N 0.268 121.412 121.300 -0.259 0.000 3.018 215 W HA 0.699 5.364 4.660 0.009 0.000 0.352 215 W C -0.480 175.850 176.519 -0.315 0.000 1.230 215 W CA -0.575 56.611 57.345 -0.265 0.000 1.162 215 W CB 0.442 29.754 29.460 -0.247 0.000 1.483 215 W HN 0.658 nan 8.180 nan 0.000 0.584 216 G N -0.439 108.400 108.800 0.065 0.000 2.506 216 G HA2 0.314 4.286 3.960 0.020 0.000 0.292 216 G HA3 0.314 4.286 3.960 0.020 0.000 0.292 216 G C -2.125 172.907 174.900 0.221 0.000 1.425 216 G CA -0.885 44.175 45.100 -0.066 0.000 0.788 216 G HN 0.926 nan 8.290 nan 0.000 0.490 220 c N -0.062 118.349 118.600 -0.316 0.000 3.290 220 c HA 0.728 5.311 4.570 0.020 0.000 0.206 220 c C -1.329 172.839 174.090 0.130 0.000 1.639 220 c CA -0.714 55.581 56.329 -0.056 0.000 1.408 220 c CB -1.928 40.578 42.510 -0.006 0.000 2.197 220 c HN 0.503 nan 8.230 nan 0.000 0.508 221 W N -0.259 121.087 121.300 0.076 0.000 3.399 221 W HA 0.239 4.910 4.660 0.019 0.000 0.313 221 W C -0.689 175.866 176.519 0.060 0.000 1.036 221 W CA -1.438 55.950 57.345 0.072 0.000 1.028 221 W CB 0.145 29.665 29.460 0.099 0.000 1.375 221 W HN 0.055 nan 8.180 nan 0.000 0.557 222 K N 2.564 123.110 120.400 0.244 0.000 2.448 222 K HA 0.037 4.370 4.320 0.020 0.000 0.278 222 K C 0.784 177.465 176.600 0.135 0.000 1.009 222 K CA 0.780 57.152 56.287 0.142 0.000 0.995 222 K CB 0.157 32.695 32.500 0.063 0.000 0.917 222 K HN 0.525 nan 8.250 nan 0.000 0.481 223 N N 2.179 120.931 118.700 0.085 0.000 2.753 223 N HA -0.191 4.561 4.740 0.020 0.000 0.251 223 N C -1.036 174.438 175.510 -0.059 0.000 1.097 223 N CA 0.922 53.983 53.050 0.018 0.000 0.786 223 N CB -0.445 38.039 38.487 -0.004 0.000 1.137 223 N HN 0.564 nan 8.380 nan 0.000 0.566 224 R N -0.254 120.261 120.500 0.025 0.000 2.681 224 R HA 0.277 4.629 4.340 0.020 0.000 0.277 224 R C -2.406 173.987 176.300 0.155 0.000 1.563 224 R CA -1.147 54.934 56.100 -0.032 0.000 1.673 224 R CB 1.161 31.528 30.300 0.112 0.000 1.258 224 R HN 0.166 nan 8.270 nan 0.000 0.650 225 P HA 0.032 nan 4.420 nan 0.000 0.272 225 P C 0.501 177.862 177.300 0.102 0.000 1.230 225 P CA -0.039 63.153 63.100 0.153 0.000 0.788 225 P CB 0.853 32.623 31.700 0.116 0.000 0.949 226 G N 0.636 109.455 108.800 0.032 0.000 2.414 226 G HA2 0.287 4.259 3.960 0.020 0.000 0.236 226 G HA3 0.287 4.259 3.960 0.020 0.000 0.236 226 G C -0.274 174.344 174.900 -0.471 0.000 1.293 226 G CA -0.322 44.628 45.100 -0.250 0.000 0.869 226 G HN 0.357 nan 8.290 nan 0.000 0.556 227 V N 2.452 121.757 119.914 -1.015 0.000 2.483 227 V HA 0.476 4.609 4.120 0.020 0.000 0.295 227 V C -0.757 174.658 176.094 -1.132 0.000 1.035 227 V CA -0.586 61.078 62.300 -1.059 0.000 0.896 227 V CB 0.939 31.704 31.823 -1.763 0.000 0.986 227 V HN 0.625 nan 8.190 nan 0.000 0.447 228 Y N 0.650 120.670 120.300 -0.465 0.000 2.499 228 Y HA 0.484 5.046 4.550 0.020 0.000 0.347 228 Y C 0.720 176.606 175.900 -0.023 0.000 0.987 228 Y CA -0.864 57.051 58.100 -0.308 0.000 1.044 228 Y CB 1.958 40.054 38.460 -0.607 0.000 1.245 228 Y HN 0.550 nan 8.280 nan 0.000 0.461 229 T N 3.011 117.719 114.554 0.256 0.000 2.870 229 T HA 0.140 4.502 4.350 0.020 0.000 0.300 229 T C -0.188 174.825 174.700 0.522 0.000 0.989 229 T CA -0.646 61.656 62.100 0.337 0.000 1.139 229 T CB 0.052 69.035 68.868 0.192 0.000 0.920 229 T HN 0.333 nan 8.240 nan 0.000 0.537 230 K N 3.235 123.939 120.400 0.507 0.000 2.228 230 K HA 0.156 4.489 4.320 0.020 0.000 0.284 230 K C 0.983 177.796 176.600 0.355 0.000 1.088 230 K CA -0.327 56.151 56.287 0.319 0.000 0.941 230 K CB 0.441 33.009 32.500 0.114 0.000 1.158 230 K HN 0.341 nan 8.250 nan 0.000 0.438 231 V N 2.509 122.618 119.914 0.325 0.000 2.515 231 V HA -0.272 3.861 4.120 0.020 0.000 0.250 231 V C 1.804 178.074 176.094 0.293 0.000 1.058 231 V CA 1.486 63.992 62.300 0.343 0.000 1.064 231 V CB -0.737 31.230 31.823 0.239 0.000 0.675 231 V HN 0.726 nan 8.190 nan 0.000 0.461 232 Y N 2.267 122.610 120.300 0.073 0.000 2.256 232 Y HA -0.225 4.336 4.550 0.019 0.000 0.288 232 Y C 2.214 178.090 175.900 -0.039 0.000 1.155 232 Y CA 1.724 59.825 58.100 0.002 0.000 1.203 232 Y CB -0.411 38.008 38.460 -0.068 0.000 0.980 232 Y HN 0.327 nan 8.280 nan 0.000 0.530 233 N N -0.645 117.960 118.700 -0.157 0.000 2.443 233 N HA -0.181 4.571 4.740 0.020 0.000 0.184 233 N C 0.098 175.177 175.510 -0.718 0.000 1.037 233 N CA 1.386 54.144 53.050 -0.487 0.000 0.896 233 N CB -0.416 37.742 38.487 -0.550 0.000 0.959 233 N HN 0.534 nan 8.380 nan 0.000 0.442 234 Y N -1.547 118.732 120.300 -0.035 0.000 2.660 234 Y HA 0.309 4.869 4.550 0.018 0.000 0.254 234 Y C 1.588 177.555 175.900 0.111 0.000 1.176 234 Y CA -0.350 57.820 58.100 0.118 0.000 1.195 234 Y CB 0.201 38.807 38.460 0.242 0.000 1.190 234 Y HN -0.209 nan 8.280 nan 0.000 0.535 235 V N 0.193 120.110 119.914 0.004 0.000 2.343 235 V HA -0.284 3.849 4.120 0.020 0.000 0.247 235 V C 1.705 177.800 176.094 0.003 0.000 1.051 235 V CA 2.309 64.599 62.300 -0.017 0.000 1.036 235 V CB -0.142 31.600 31.823 -0.136 0.000 0.654 235 V HN 0.398 nan 8.190 nan 0.000 0.451 236 D N -1.416 118.980 120.400 -0.006 0.000 2.097 236 D HA -0.220 4.432 4.640 0.020 0.000 0.195 236 D C 1.689 178.038 176.300 0.082 0.000 0.989 236 D CA 1.484 55.492 54.000 0.014 0.000 0.827 236 D CB -0.339 40.466 40.800 0.009 0.000 0.966 236 D HN 0.650 nan 8.370 nan 0.000 0.456 237 W N 1.732 123.039 121.300 0.012 0.000 2.338 237 W HA -0.127 4.548 4.660 0.026 0.000 0.304 237 W C 2.057 178.569 176.519 -0.012 0.000 1.212 237 W CA 1.227 58.599 57.345 0.046 0.000 1.264 237 W CB -0.416 29.170 29.460 0.210 0.000 1.142 237 W HN -0.102 nan 8.180 nan 0.000 0.512 238 I N 0.516 121.033 120.570 -0.088 0.000 2.252 238 I HA -0.314 3.869 4.170 0.020 0.000 0.245 238 I C 2.553 178.407 176.117 -0.438 0.000 1.102 238 I CA 1.485 62.554 61.300 -0.386 0.000 1.385 238 I CB -0.703 37.231 38.000 -0.111 0.000 1.064 238 I HN -0.074 nan 8.210 nan 0.000 0.414 239 K N 0.782 121.029 120.400 -0.255 0.000 2.009 239 K HA -0.212 4.120 4.320 0.020 0.000 0.210 239 K C 1.776 178.204 176.600 -0.286 0.000 1.049 239 K CA 1.925 58.066 56.287 -0.244 0.000 0.929 239 K CB -0.279 32.138 32.500 -0.138 0.000 0.714 239 K HN 0.257 nan 8.250 nan 0.000 0.440 240 D N 0.011 120.267 120.400 -0.241 0.000 2.116 240 D HA -0.149 4.504 4.640 0.020 0.000 0.193 240 D C 1.901 178.012 176.300 -0.315 0.000 0.998 240 D CA 1.480 55.350 54.000 -0.216 0.000 0.836 240 D CB -0.564 40.157 40.800 -0.132 0.000 0.951 240 D HN 0.177 nan 8.370 nan 0.000 0.449 241 T N 0.748 114.985 114.554 -0.529 0.000 2.777 241 T HA -0.015 4.347 4.350 0.020 0.000 0.266 241 T C 2.186 176.515 174.700 -0.618 0.000 1.040 241 T CA 0.399 62.139 62.100 -0.601 0.000 1.141 241 T CB -0.157 68.105 68.868 -1.010 0.000 0.868 241 T HN 0.148 nan 8.240 nan 0.000 0.444 242 I N 1.152 121.212 120.570 -0.849 0.000 2.361 242 I HA -0.145 4.037 4.170 0.020 0.000 0.251 242 I C 2.730 178.631 176.117 -0.359 0.000 1.133 242 I CA 0.936 61.651 61.300 -0.975 0.000 1.413 242 I CB -0.315 37.036 38.000 -1.081 0.000 1.073 242 I HN 0.195 nan 8.210 nan 0.000 0.424 243 A N 0.457 123.117 122.820 -0.266 0.000 1.975 243 A HA 0.104 4.436 4.320 0.020 0.000 0.215 243 A C 2.420 179.963 177.584 -0.069 0.000 1.170 243 A CA 1.129 53.090 52.037 -0.127 0.000 0.656 243 A CB -0.490 18.440 19.000 -0.117 0.000 0.821 243 A HN 0.370 nan 8.150 nan 0.000 0.449 244 A N -0.700 122.066 122.820 -0.091 0.000 2.209 244 A HA 0.022 4.354 4.320 0.020 0.000 0.212 244 A C 1.057 178.654 177.584 0.022 0.000 1.158 244 A CA 0.846 52.861 52.037 -0.037 0.000 0.742 244 A CB -0.220 18.747 19.000 -0.055 0.000 0.790 244 A HN 0.450 nan 8.150 nan 0.000 0.472 245 N N -0.024 118.713 118.700 0.062 0.000 2.588 245 N HA 0.148 4.901 4.740 0.020 0.000 0.298 245 N C -0.661 174.990 175.510 0.235 0.000 1.718 245 N CA 0.015 53.175 53.050 0.183 0.000 0.888 245 N CB 0.907 39.606 38.487 0.352 0.000 1.389 245 N HN 0.188 nan 8.380 nan 0.000 0.491 246 S N 0.000 115.779 115.700 0.131 0.000 2.498 246 S HA 0.000 4.482 4.470 0.020 0.000 0.327 246 S CA 0.000 58.270 58.200 0.117 0.000 1.107 246 S CB 0.000 63.241 63.200 0.068 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517