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 3kr2_1_A DATA FIRST_RESID 24 DATA SEQUENCE ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWKLRCLAQ TFATGEVSGR DATA SEQUENCE TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW LQEEPGAFNW DATA SEQUENCE SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ PLGAGSPAPL DATA SEQUENCE PADALVSAFC LEAVSPDLAS FQRALDHITT LLRPGGHLLL IGALEESWYL DATA SEQUENCE AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ TGVDDVKGVF DATA SEQUENCE FAWAQKV 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.741 177.584 0.261 0.000 1.274 24 A CA 0.000 52.182 52.037 0.241 0.000 0.836 24 A CB 0.000 19.076 19.000 0.127 0.000 0.831 25 S N 1.346 117.148 115.700 0.171 0.000 2.465 25 S HA 0.034 4.505 4.470 0.001 0.000 0.241 25 S C 1.944 176.623 174.600 0.132 0.000 1.000 25 S CA 1.421 59.716 58.200 0.158 0.000 0.964 25 S CB -0.318 62.943 63.200 0.103 0.000 0.763 25 S HN 1.147 nan 8.310 nan 0.000 0.512 26 A N 0.237 123.109 122.820 0.086 0.000 1.972 26 A HA -0.082 4.239 4.320 0.001 0.000 0.219 26 A C 1.651 179.237 177.584 0.004 0.000 1.169 26 A CA 1.055 53.089 52.037 -0.004 0.000 0.635 26 A CB -0.795 18.142 19.000 -0.105 0.000 0.810 26 A HN 0.582 nan 8.150 nan 0.000 0.446 27 Y N -0.096 120.284 120.300 0.134 0.000 2.639 27 Y HA -0.124 4.426 4.550 0.001 0.000 0.297 27 Y C 2.327 178.340 175.900 0.188 0.000 1.151 27 Y CA 1.060 59.261 58.100 0.168 0.000 1.335 27 Y CB 0.193 38.733 38.460 0.134 0.000 0.994 27 Y HN 0.311 nan 8.280 nan 0.000 0.548 28 Q N -0.265 119.693 119.800 0.263 0.000 2.435 28 Q HA -0.007 4.333 4.340 0.001 0.000 0.207 28 Q C 1.561 177.655 176.000 0.157 0.000 0.956 28 Q CA 0.865 56.782 55.803 0.190 0.000 0.917 28 Q CB 0.050 28.873 28.738 0.141 0.000 0.997 28 Q HN 0.529 nan 8.270 nan 0.000 0.497 29 R N -1.048 119.543 120.500 0.150 0.000 2.308 29 R HA 0.134 4.474 4.340 0.001 0.000 0.202 29 R C 0.206 176.595 176.300 0.148 0.000 0.898 29 R CA -0.416 55.750 56.100 0.110 0.000 1.046 29 R CB 0.211 30.540 30.300 0.049 0.000 1.026 29 R HN 0.033 nan 8.270 nan 0.000 0.512 30 F N 3.641 123.620 119.950 0.049 0.000 2.514 30 F HA -0.119 4.408 4.527 0.001 0.000 0.399 30 F C -0.064 175.792 175.800 0.092 0.000 1.011 30 F CA 0.482 58.525 58.000 0.071 0.000 1.109 30 F CB 0.287 39.388 39.000 0.168 0.000 0.980 30 F HN -0.023 nan 8.300 nan 0.000 0.538 31 E N 8.624 128.688 120.200 -0.226 0.000 2.046 31 E HA 0.121 4.472 4.350 0.001 0.000 0.279 31 E C -1.838 174.638 176.600 -0.207 0.000 0.989 31 E CA -1.707 54.625 56.400 -0.112 0.000 0.798 31 E CB 0.926 30.589 29.700 -0.060 0.000 1.086 31 E HN 0.465 nan 8.360 nan 0.000 0.399 32 P HA -0.234 nan 4.420 nan 0.000 0.216 32 P C 1.132 178.494 177.300 0.102 0.000 1.157 32 P CA 1.155 64.358 63.100 0.173 0.000 0.880 32 P CB 0.266 32.117 31.700 0.251 0.000 0.791 33 R N -0.611 119.931 120.500 0.068 0.000 2.096 33 R HA 0.017 4.357 4.340 0.001 0.000 0.235 33 R C 2.199 178.510 176.300 0.019 0.000 1.127 33 R CA 1.626 57.759 56.100 0.055 0.000 0.968 33 R CB -1.719 28.622 30.300 0.069 0.000 0.861 33 R HN 0.197 nan 8.270 nan 0.000 0.440 34 A N 0.134 122.948 122.820 -0.010 0.000 1.968 34 A HA -0.153 4.167 4.320 0.001 0.000 0.217 34 A C 2.035 179.603 177.584 -0.028 0.000 1.169 34 A CA 0.771 52.791 52.037 -0.028 0.000 0.638 34 A CB -0.570 18.401 19.000 -0.048 0.000 0.812 34 A HN 0.353 nan 8.150 nan 0.000 0.446 35 Y N 0.721 120.916 120.300 -0.175 0.000 2.089 35 Y HA -0.179 4.372 4.550 0.001 0.000 0.282 35 Y C 1.946 177.831 175.900 -0.026 0.000 1.139 35 Y CA 1.903 59.936 58.100 -0.112 0.000 1.123 35 Y CB -0.477 37.900 38.460 -0.138 0.000 0.980 35 Y HN 0.209 nan 8.280 nan 0.000 0.493 36 L N 0.233 121.430 121.223 -0.043 0.000 1.990 36 L HA -0.322 4.018 4.340 0.001 0.000 0.213 36 L C 2.774 179.531 176.870 -0.188 0.000 1.072 36 L CA 2.158 56.864 54.840 -0.223 0.000 0.755 36 L CB -0.738 40.998 42.059 -0.539 0.000 0.889 36 L HN 0.191 nan 8.230 nan 0.000 0.432 37 R N 0.168 120.614 120.500 -0.091 0.000 2.103 37 R HA -0.204 4.137 4.340 0.001 0.000 0.242 37 R C 2.031 178.265 176.300 -0.109 0.000 1.142 37 R CA 1.993 58.072 56.100 -0.035 0.000 0.960 37 R CB -0.166 30.131 30.300 -0.006 0.000 0.858 37 R HN 0.404 nan 8.270 nan 0.000 0.439 38 N N 0.100 118.693 118.700 -0.177 0.000 2.331 38 N HA -0.068 4.672 4.740 0.001 0.000 0.180 38 N C 0.617 175.920 175.510 -0.344 0.000 1.019 38 N CA 1.041 53.967 53.050 -0.206 0.000 0.881 38 N CB 0.016 38.404 38.487 -0.165 0.000 0.972 38 N HN 0.381 nan 8.380 nan 0.000 0.435 39 N N -1.309 117.063 118.700 -0.548 0.000 2.239 39 N HA 0.090 4.830 4.740 0.001 0.000 0.208 39 N C -0.071 174.799 175.510 -1.068 0.000 1.200 39 N CA 0.174 52.680 53.050 -0.906 0.000 0.895 39 N CB 0.623 38.300 38.487 -1.350 0.000 1.085 39 N HN 0.258 nan 8.380 nan 0.000 0.500 40 Y N 0.405 120.562 120.300 -0.238 0.000 2.675 40 Y HA 0.545 5.096 4.550 0.001 0.000 0.248 40 Y C 0.473 176.419 175.900 0.078 0.000 1.161 40 Y CA -0.562 57.489 58.100 -0.082 0.000 1.203 40 Y CB 0.931 39.236 38.460 -0.258 0.000 1.262 40 Y HN -0.083 nan 8.280 nan 0.000 0.544 41 A N 0.178 123.046 122.820 0.079 0.000 2.386 41 A HA 0.771 5.091 4.320 0.001 0.000 0.308 41 A C -2.790 174.790 177.584 -0.007 0.000 1.128 41 A CA -2.149 49.929 52.037 0.069 0.000 0.789 41 A CB 0.778 19.817 19.000 0.065 0.000 1.325 41 A HN -0.140 nan 8.150 nan 0.000 0.437 42 P HA 0.060 nan 4.420 nan 0.000 0.266 42 P C -1.688 175.591 177.300 -0.036 0.000 1.193 42 P CA -0.447 62.635 63.100 -0.030 0.000 0.770 42 P CB 0.261 31.944 31.700 -0.027 0.000 0.836 43 P HA 0.040 nan 4.420 nan 0.000 0.224 43 P C 1.072 178.349 177.300 -0.039 0.000 1.157 43 P CA 1.162 64.254 63.100 -0.013 0.000 0.799 43 P CB 0.358 32.075 31.700 0.029 0.000 0.809 44 R N -0.099 120.349 120.500 -0.088 0.000 2.148 44 R HA 0.024 4.364 4.340 0.001 0.000 0.227 44 R C 2.324 178.567 176.300 -0.095 0.000 1.103 44 R CA 1.355 57.377 56.100 -0.130 0.000 0.983 44 R CB -0.780 29.380 30.300 -0.234 0.000 0.874 44 R HN 0.229 nan 8.270 nan 0.000 0.451 45 G N 0.352 109.122 108.800 -0.049 0.000 3.042 45 G HA2 -0.119 3.841 3.960 0.001 0.000 0.212 45 G HA3 -0.119 3.841 3.960 0.001 0.000 0.212 45 G C -0.306 174.533 174.900 -0.102 0.000 1.166 45 G CA -0.312 44.806 45.100 0.030 0.000 0.767 45 G HN 0.109 nan 8.290 nan 0.000 0.546 46 D N 0.774 121.114 120.400 -0.101 0.000 2.344 46 D HA 0.188 4.828 4.640 0.001 0.000 0.253 46 D C 1.449 177.632 176.300 -0.195 0.000 1.255 46 D CA -0.244 53.681 54.000 -0.125 0.000 0.894 46 D CB 0.573 41.334 40.800 -0.065 0.000 1.067 46 D HN 0.059 nan 8.370 nan 0.000 0.492 47 L N 2.924 123.948 121.223 -0.332 0.000 2.591 47 L HA 0.073 4.414 4.340 0.001 0.000 0.228 47 L C 2.017 178.641 176.870 -0.410 0.000 1.133 47 L CA -0.297 54.212 54.840 -0.553 0.000 0.880 47 L CB -0.115 41.287 42.059 -1.095 0.000 1.033 47 L HN 0.494 nan 8.230 nan 0.000 0.450 48 C N -0.170 119.045 119.300 -0.142 0.000 2.432 48 C HA -0.094 4.366 4.460 0.001 0.000 0.277 48 C C 1.598 176.602 174.990 0.024 0.000 1.249 48 C CA 0.242 59.268 59.018 0.013 0.000 1.725 48 C CB -0.901 26.849 27.740 0.016 0.000 2.028 48 C HN 0.512 nan 8.230 nan 0.000 0.477 49 N N 1.156 119.853 118.700 -0.005 0.000 2.442 49 N HA 0.089 4.830 4.740 0.001 0.000 0.265 49 N C -1.752 173.780 175.510 0.037 0.000 1.138 49 N CA -1.252 51.813 53.050 0.025 0.000 0.956 49 N CB 1.246 39.752 38.487 0.032 0.000 1.067 49 N HN 0.204 nan 8.380 nan 0.000 0.474 50 P HA 0.028 nan 4.420 nan 0.000 0.226 50 P C 0.293 177.664 177.300 0.118 0.000 1.153 50 P CA 0.738 63.888 63.100 0.083 0.000 0.777 50 P CB 0.386 32.138 31.700 0.087 0.000 0.794 51 N N -0.293 118.486 118.700 0.130 0.000 2.449 51 N HA 0.042 4.782 4.740 0.001 0.000 0.191 51 N C 1.113 176.773 175.510 0.251 0.000 1.161 51 N CA 0.379 53.544 53.050 0.192 0.000 0.863 51 N CB -0.238 38.342 38.487 0.155 0.000 0.980 51 N HN 0.140 nan 8.380 nan 0.000 0.458 52 G N -0.568 108.327 108.800 0.158 0.000 2.547 52 G HA2 0.231 4.192 3.960 0.001 0.000 0.291 52 G HA3 0.231 4.192 3.960 0.001 0.000 0.291 52 G C 1.065 175.912 174.900 -0.088 0.000 1.211 52 G CA -0.518 44.643 45.100 0.102 0.000 0.950 52 G HN 0.052 nan 8.290 nan 0.000 0.504 53 V N 1.120 120.873 119.914 -0.268 0.000 2.453 53 V HA 0.016 4.136 4.120 0.001 0.000 0.247 53 V C 2.556 178.531 176.094 -0.199 0.000 1.048 53 V CA 2.891 64.813 62.300 -0.631 0.000 1.049 53 V CB -0.750 30.803 31.823 -0.450 0.000 0.672 53 V HN 0.814 nan 8.190 nan 0.000 0.457 54 G N 0.148 108.893 108.800 -0.093 0.000 2.433 54 G HA2 -0.161 3.800 3.960 0.001 0.000 0.216 54 G HA3 -0.161 3.800 3.960 0.001 0.000 0.216 54 G C -0.182 174.732 174.900 0.023 0.000 1.186 54 G CA 1.113 46.222 45.100 0.015 0.000 0.779 54 G HN 0.533 nan 8.290 nan 0.000 0.543 55 P HA -0.125 nan 4.420 nan 0.000 0.215 55 P C 1.306 178.637 177.300 0.052 0.000 1.153 55 P CA 1.015 64.115 63.100 -0.001 0.000 0.853 55 P CB -0.108 31.589 31.700 -0.005 0.000 0.788 56 W N 1.455 122.673 121.300 -0.137 0.000 2.335 56 W HA -0.185 4.475 4.660 0.001 0.000 0.311 56 W C 2.028 178.475 176.519 -0.119 0.000 1.213 56 W CA 1.794 59.055 57.345 -0.140 0.000 1.274 56 W CB -0.457 28.833 29.460 -0.283 0.000 1.148 56 W HN -0.192 nan 8.180 nan 0.000 0.498 57 K N 0.027 120.519 120.400 0.152 0.000 2.009 57 K HA -0.218 4.102 4.320 0.001 0.000 0.210 57 K C 2.008 178.565 176.600 -0.072 0.000 1.049 57 K CA 2.113 58.430 56.287 0.050 0.000 0.929 57 K CB -0.985 31.699 32.500 0.306 0.000 0.714 57 K HN 0.268 nan 8.250 nan 0.000 0.440 58 L N 0.628 121.882 121.223 0.052 0.000 2.081 58 L HA -0.212 4.129 4.340 0.001 0.000 0.212 58 L C 2.720 179.543 176.870 -0.078 0.000 1.080 58 L CA 1.228 56.103 54.840 0.059 0.000 0.754 58 L CB -0.411 41.727 42.059 0.132 0.000 0.893 58 L HN 0.209 nan 8.230 nan 0.000 0.433 59 R N -0.766 119.629 120.500 -0.175 0.000 2.075 59 R HA -0.145 4.195 4.340 0.001 0.000 0.232 59 R C 2.482 178.526 176.300 -0.426 0.000 1.126 59 R CA 1.761 57.714 56.100 -0.246 0.000 0.963 59 R CB -0.354 29.797 30.300 -0.248 0.000 0.858 59 R HN 0.413 nan 8.270 nan 0.000 0.435 60 C N 0.478 119.334 119.300 -0.740 0.000 2.432 60 C HA -0.085 4.376 4.460 0.001 0.000 0.277 60 C C 2.575 177.034 174.990 -0.886 0.000 1.249 60 C CA 0.548 58.865 59.018 -1.168 0.000 1.725 60 C CB -0.936 25.591 27.740 -2.022 0.000 2.028 60 C HN 0.474 nan 8.230 nan 0.000 0.477 61 L N 1.141 122.070 121.223 -0.489 0.000 1.970 61 L HA -0.217 4.123 4.340 0.001 0.000 0.212 61 L C 2.921 179.808 176.870 0.027 0.000 1.071 61 L CA 1.943 56.737 54.840 -0.077 0.000 0.751 61 L CB -0.910 41.206 42.059 0.094 0.000 0.889 61 L HN 0.359 nan 8.230 nan 0.000 0.432 62 A N -0.674 122.134 122.820 -0.019 0.000 1.877 62 A HA -0.267 4.054 4.320 0.001 0.000 0.216 62 A C 2.199 179.760 177.584 -0.038 0.000 1.186 62 A CA 1.764 53.818 52.037 0.028 0.000 0.620 62 A CB -0.567 18.434 19.000 0.002 0.000 0.822 62 A HN 0.501 nan 8.150 nan 0.000 0.443 63 Q N -0.947 118.764 119.800 -0.149 0.000 2.084 63 Q HA -0.124 4.217 4.340 0.001 0.000 0.202 63 Q C 2.221 178.096 176.000 -0.210 0.000 0.978 63 Q CA 1.962 57.672 55.803 -0.156 0.000 0.844 63 Q CB -0.378 28.246 28.738 -0.189 0.000 0.898 63 Q HN 0.702 nan 8.270 nan 0.000 0.426 64 T N 0.528 114.880 114.554 -0.337 0.000 2.674 64 T HA -0.134 4.216 4.350 0.001 0.000 0.265 64 T C 1.426 175.717 174.700 -0.681 0.000 1.039 64 T CA 1.306 63.041 62.100 -0.608 0.000 1.150 64 T CB -0.435 67.991 68.868 -0.736 0.000 0.864 64 T HN 0.198 nan 8.240 nan 0.000 0.427 65 F N 1.674 121.368 119.950 -0.426 0.000 2.216 65 F HA 0.002 4.530 4.527 0.001 0.000 0.300 65 F C 2.674 178.257 175.800 -0.362 0.000 1.085 65 F CA 0.695 58.389 58.000 -0.511 0.000 1.326 65 F CB -0.571 38.108 39.000 -0.534 0.000 1.027 65 F HN 0.128 nan 8.300 nan 0.000 0.497 66 A N 0.016 122.815 122.820 -0.035 0.000 2.070 66 A HA -0.196 4.125 4.320 0.001 0.000 0.220 66 A C 2.233 179.806 177.584 -0.018 0.000 1.159 66 A CA 1.908 53.953 52.037 0.014 0.000 0.656 66 A CB -1.384 17.623 19.000 0.011 0.000 0.800 66 A HN 0.446 nan 8.150 nan 0.000 0.453 67 T N -3.883 110.615 114.554 -0.093 0.000 2.962 67 T HA 0.238 4.588 4.350 0.001 0.000 0.270 67 T C 1.655 176.343 174.700 -0.020 0.000 1.088 67 T CA 1.395 63.466 62.100 -0.049 0.000 1.127 67 T CB -0.523 68.309 68.868 -0.060 0.000 0.883 67 T HN 1.722 nan 8.240 nan 0.000 0.493 68 G N 1.055 109.825 108.800 -0.051 0.000 2.179 68 G HA2 -0.267 3.694 3.960 0.001 0.000 0.260 68 G HA3 -0.267 3.694 3.960 0.001 0.000 0.260 68 G C 0.594 175.488 174.900 -0.009 0.000 0.977 68 G CA 0.426 45.528 45.100 0.004 0.000 0.641 68 G HN 0.608 nan 8.290 nan 0.000 0.533 69 E N -0.842 119.326 120.200 -0.054 0.000 2.447 69 E HA 0.248 4.598 4.350 0.001 0.000 0.195 69 E C 0.507 177.023 176.600 -0.141 0.000 1.028 69 E CA 0.369 56.776 56.400 0.012 0.000 0.876 69 E CB 0.763 30.577 29.700 0.191 0.000 0.885 69 E HN 0.333 nan 8.360 nan 0.000 0.500 70 V N 2.466 122.203 119.914 -0.296 0.000 2.240 70 V HA 0.174 4.295 4.120 0.001 0.000 0.265 70 V C -0.319 175.819 176.094 0.073 0.000 1.073 70 V CA -0.372 61.749 62.300 -0.298 0.000 0.857 70 V CB 0.414 31.883 31.823 -0.590 0.000 1.114 70 V HN 0.117 nan 8.190 nan 0.000 0.469 71 S N 2.224 118.011 115.700 0.144 0.000 2.618 71 S HA 1.034 5.505 4.470 0.001 0.000 0.277 71 S C -0.200 174.398 174.600 -0.003 0.000 1.138 71 S CA -0.211 57.922 58.200 -0.111 0.000 0.844 71 S CB 2.719 65.880 63.200 -0.066 0.000 1.127 71 S HN 1.207 nan 8.310 nan 0.000 0.474 72 G N 0.306 108.919 108.800 -0.313 0.000 2.344 72 G HA2 0.331 4.291 3.960 0.001 0.000 0.282 72 G HA3 0.331 4.291 3.960 0.001 0.000 0.282 72 G C -0.385 174.532 174.900 0.028 0.000 1.281 72 G CA -0.327 44.812 45.100 0.064 0.000 0.877 72 G HN 0.743 nan 8.290 nan 0.000 0.494 73 R N -0.896 119.741 120.500 0.228 0.000 2.142 73 R HA 0.300 4.640 4.340 0.001 0.000 0.204 73 R C 1.154 177.644 176.300 0.317 0.000 1.059 73 R CA 1.618 57.832 56.100 0.190 0.000 1.055 73 R CB 0.137 30.504 30.300 0.111 0.000 0.976 73 R HN 0.795 nan 8.270 nan 0.000 0.483 74 T N -1.559 113.197 114.554 0.337 0.000 2.908 74 T HA 0.599 4.950 4.350 0.001 0.000 0.290 74 T C -0.678 174.042 174.700 0.034 0.000 1.034 74 T CA -0.794 61.420 62.100 0.191 0.000 1.010 74 T CB 2.113 71.037 68.868 0.092 0.000 1.068 74 T HN 0.106 nan 8.240 nan 0.000 0.481 75 L N 1.599 122.758 121.223 -0.108 0.000 2.505 75 L HA 0.736 5.077 4.340 0.001 0.000 0.259 75 L C -2.007 174.766 176.870 -0.163 0.000 0.952 75 L CA -1.153 53.505 54.840 -0.303 0.000 0.840 75 L CB 1.793 43.451 42.059 -0.667 0.000 1.358 75 L HN 0.819 nan 8.230 nan 0.000 0.409 76 I N 2.628 123.108 120.570 -0.149 0.000 2.466 76 I HA 0.337 4.507 4.170 0.001 0.000 0.289 76 I C -1.300 174.751 176.117 -0.109 0.000 1.026 76 I CA -0.508 60.731 61.300 -0.101 0.000 1.078 76 I CB 1.969 39.928 38.000 -0.069 0.000 1.249 76 I HN 0.515 nan 8.210 nan 0.000 0.429 77 D N 7.110 127.448 120.400 -0.105 0.000 2.317 77 D HA 0.340 4.981 4.640 0.001 0.000 0.234 77 D C -0.606 175.635 176.300 -0.098 0.000 1.112 77 D CA -0.307 53.624 54.000 -0.115 0.000 0.840 77 D CB 0.949 41.666 40.800 -0.137 0.000 1.078 77 D HN 0.136 nan 8.370 nan 0.000 0.486 78 I N 3.567 124.080 120.570 -0.096 0.000 2.312 78 I HA 0.322 4.493 4.170 0.001 0.000 0.291 78 I C 1.382 177.444 176.117 -0.091 0.000 1.031 78 I CA -0.421 60.826 61.300 -0.088 0.000 1.293 78 I CB 0.280 38.227 38.000 -0.087 0.000 1.403 78 I HN 0.774 nan 8.210 nan 0.000 0.484 79 G N 4.667 113.414 108.800 -0.089 0.000 2.324 79 G HA2 -0.256 3.705 3.960 0.001 0.000 0.292 79 G HA3 -0.256 3.705 3.960 0.001 0.000 0.292 79 G C 0.895 175.747 174.900 -0.079 0.000 1.079 79 G CA 0.435 45.478 45.100 -0.096 0.000 1.026 79 G HN 0.619 nan 8.290 nan 0.000 0.506 80 S N -0.316 115.334 115.700 -0.084 0.000 2.400 80 S HA 0.230 4.700 4.470 0.001 0.000 0.232 80 S C 2.475 177.041 174.600 -0.057 0.000 1.025 80 S CA 1.464 59.607 58.200 -0.095 0.000 0.993 80 S CB -0.403 62.735 63.200 -0.104 0.000 0.808 80 S HN 2.444 nan 8.310 nan 0.000 0.478 81 G N 1.833 110.601 108.800 -0.054 0.000 2.564 81 G HA2 -0.257 3.703 3.960 0.001 0.000 0.273 81 G HA3 -0.257 3.703 3.960 0.001 0.000 0.273 81 G C -2.578 172.347 174.900 0.042 0.000 1.242 81 G CA 0.074 45.161 45.100 -0.023 0.000 0.951 81 G HN 0.367 nan 8.290 nan 0.000 0.564 82 P HA 0.258 nan 4.420 nan 0.000 0.259 82 P C 0.315 177.694 177.300 0.132 0.000 1.530 82 P CA 1.102 64.297 63.100 0.159 0.000 1.022 82 P CB 0.160 31.999 31.700 0.231 0.000 1.514 83 T N -3.103 111.437 114.554 -0.023 0.000 2.912 83 T HA 0.476 4.827 4.350 0.001 0.000 0.288 83 T C 0.691 174.958 174.700 -0.722 0.000 1.030 83 T CA -0.613 61.290 62.100 -0.328 0.000 1.020 83 T CB 1.990 70.702 68.868 -0.260 0.000 1.056 83 T HN -0.155 nan 8.240 nan 0.000 0.480 84 V N -0.461 118.599 119.914 -1.425 0.000 3.502 84 V HA 0.217 4.338 4.120 0.001 0.000 0.288 84 V C 1.794 177.271 176.094 -1.027 0.000 1.461 84 V CA 0.320 61.923 62.300 -1.162 0.000 1.029 84 V CB -1.725 29.295 31.823 -1.339 0.000 0.843 84 V HN 0.948 nan 8.190 nan 0.000 0.438 85 Y N 2.774 122.364 120.300 -1.183 0.000 2.315 85 Y HA -0.154 4.396 4.550 0.001 0.000 0.288 85 Y C 2.330 178.042 175.900 -0.313 0.000 1.154 85 Y CA 1.740 59.454 58.100 -0.643 0.000 1.229 85 Y CB -0.718 37.373 38.460 -0.615 0.000 0.980 85 Y HN 0.442 nan 8.280 nan 0.000 0.540 86 Q N 1.267 120.280 119.800 -1.313 0.000 2.488 86 Q HA -0.020 4.320 4.340 0.001 0.000 0.211 86 Q C 1.179 176.951 176.000 -0.379 0.000 0.967 86 Q CA 1.170 56.474 55.803 -0.831 0.000 0.926 86 Q CB -0.322 27.896 28.738 -0.866 0.000 0.992 86 Q HN 0.728 nan 8.270 nan 0.000 0.506 87 L N -0.132 120.873 121.223 -0.363 0.000 2.766 87 L HA 0.194 4.535 4.340 0.001 0.000 0.242 87 L C 1.956 178.716 176.870 -0.182 0.000 1.136 87 L CA -0.153 54.545 54.840 -0.237 0.000 0.933 87 L CB 0.016 41.943 42.059 -0.219 0.000 1.241 87 L HN 0.042 nan 8.230 nan 0.000 0.522 88 L N -0.192 120.942 121.223 -0.148 0.000 1.989 88 L HA -0.210 4.131 4.340 0.001 0.000 0.211 88 L C 2.468 179.296 176.870 -0.069 0.000 1.071 88 L CA 1.562 56.370 54.840 -0.054 0.000 0.749 88 L CB -0.459 41.618 42.059 0.030 0.000 0.890 88 L HN 0.225 nan 8.230 nan 0.000 0.431 89 S N -0.568 115.069 115.700 -0.106 0.000 2.461 89 S HA 0.034 4.505 4.470 0.001 0.000 0.228 89 S C 2.048 176.321 174.600 -0.545 0.000 1.005 89 S CA 0.746 58.843 58.200 -0.171 0.000 0.942 89 S CB 0.015 63.195 63.200 -0.034 0.000 0.776 89 S HN 0.457 nan 8.310 nan 0.000 0.514 90 A N 1.265 123.667 122.820 -0.696 0.000 1.929 90 A HA -0.105 4.215 4.320 0.001 0.000 0.216 90 A C 2.436 179.868 177.584 -0.253 0.000 1.176 90 A CA 1.314 52.782 52.037 -0.948 0.000 0.628 90 A CB -1.328 17.374 19.000 -0.498 0.000 0.816 90 A HN 0.785 nan 8.150 nan 0.000 0.444 91 C N 0.025 119.243 119.300 -0.137 0.000 2.409 91 C HA -0.024 4.436 4.460 0.001 0.000 0.284 91 C C 2.593 177.571 174.990 -0.020 0.000 1.354 91 C CA 0.951 59.956 59.018 -0.023 0.000 1.787 91 C CB -1.853 25.880 27.740 -0.013 0.000 1.900 91 C HN 0.688 nan 8.230 nan 0.000 0.520 92 S N -1.008 114.647 115.700 -0.076 0.000 2.631 92 S HA 0.098 4.568 4.470 0.001 0.000 0.217 92 S C 0.763 175.124 174.600 -0.399 0.000 0.958 92 S CA 0.451 58.535 58.200 -0.194 0.000 0.920 92 S CB -0.912 62.152 63.200 -0.227 0.000 0.776 92 S HN 0.844 nan 8.310 nan 0.000 0.517 93 H N -0.607 118.369 119.070 -0.158 0.000 3.058 93 H HA 0.480 5.037 4.556 0.001 0.000 0.266 93 H C -1.127 173.769 175.328 -0.720 0.000 1.135 93 H CA -0.251 55.586 56.048 -0.353 0.000 1.174 93 H CB 0.494 30.068 29.762 -0.313 0.000 1.581 93 H HN 0.388 nan 8.280 nan 0.000 0.553 94 F N 0.578 120.551 119.950 0.039 0.000 2.653 94 F HA 0.166 4.693 4.527 0.001 0.000 0.327 94 F C 0.775 176.576 175.800 0.002 0.000 1.195 94 F CA -0.947 57.074 58.000 0.034 0.000 0.993 94 F CB 1.682 40.709 39.000 0.045 0.000 1.259 94 F HN 0.112 nan 8.300 nan 0.000 0.478 95 E N 0.065 120.344 120.200 0.132 0.000 2.285 95 E HA -0.067 4.283 4.350 0.001 0.000 0.194 95 E C -0.200 176.449 176.600 0.081 0.000 0.997 95 E CA 0.616 57.059 56.400 0.072 0.000 0.845 95 E CB 0.573 30.293 29.700 0.033 0.000 0.782 95 E HN 0.394 nan 8.360 nan 0.000 0.491 96 D N 1.053 121.523 120.400 0.116 0.000 2.462 96 D HA 0.293 4.934 4.640 0.001 0.000 0.245 96 D C -1.054 175.288 176.300 0.071 0.000 1.122 96 D CA -0.510 53.537 54.000 0.079 0.000 0.864 96 D CB 0.868 41.708 40.800 0.067 0.000 1.098 96 D HN 0.094 nan 8.370 nan 0.000 0.541 97 I N 2.361 122.955 120.570 0.041 0.000 2.433 97 I HA 0.224 4.395 4.170 0.001 0.000 0.292 97 I C 0.009 176.121 176.117 -0.008 0.000 1.001 97 I CA -0.556 60.746 61.300 0.004 0.000 1.119 97 I CB 2.298 40.299 38.000 0.001 0.000 1.289 97 I HN 0.114 nan 8.210 nan 0.000 0.438 98 T N 7.092 121.629 114.554 -0.029 0.000 2.779 98 T HA 0.570 4.921 4.350 0.001 0.000 0.280 98 T C -0.161 174.512 174.700 -0.045 0.000 0.987 98 T CA -0.547 61.537 62.100 -0.027 0.000 0.966 98 T CB 1.136 69.989 68.868 -0.026 0.000 0.933 98 T HN 0.372 nan 8.240 nan 0.000 0.442 99 M N 2.814 122.392 119.600 -0.037 0.000 2.537 99 M HA 0.575 5.056 4.480 0.001 0.000 0.324 99 M C 0.349 176.623 176.300 -0.043 0.000 1.187 99 M CA -0.796 54.473 55.300 -0.051 0.000 0.993 99 M CB 2.010 34.582 32.600 -0.047 0.000 1.666 99 M HN 0.727 nan 8.290 nan 0.000 0.461 100 T N -1.670 112.852 114.554 -0.053 0.000 2.896 100 T HA 0.790 5.141 4.350 0.001 0.000 0.297 100 T C -1.502 173.167 174.700 -0.050 0.000 1.108 100 T CA -0.748 61.324 62.100 -0.046 0.000 1.004 100 T CB 2.592 71.432 68.868 -0.046 0.000 1.159 100 T HN 0.721 nan 8.240 nan 0.000 0.499 101 D N -0.752 119.623 120.400 -0.042 0.000 2.683 101 D HA 0.368 5.008 4.640 0.001 0.000 0.246 101 D C -0.247 176.043 176.300 -0.017 0.000 1.238 101 D CA -0.673 53.299 54.000 -0.046 0.000 0.759 101 D CB 1.395 42.154 40.800 -0.067 0.000 1.349 101 D HN 0.405 nan 8.370 nan 0.000 0.426 102 F N 1.625 121.461 119.950 -0.189 0.000 2.206 102 F HA 0.329 4.857 4.527 0.001 0.000 0.298 102 F C 0.062 175.781 175.800 -0.135 0.000 1.090 102 F CA 0.857 58.751 58.000 -0.176 0.000 1.323 102 F CB 0.168 39.015 39.000 -0.255 0.000 1.028 102 F HN 0.264 nan 8.300 nan 0.000 0.492 103 L N 1.022 122.136 121.223 -0.181 0.000 2.312 103 L HA 0.180 4.520 4.340 0.001 0.000 0.281 103 L C 1.470 178.261 176.870 -0.132 0.000 1.070 103 L CA -0.355 54.362 54.840 -0.205 0.000 0.805 103 L CB 1.407 43.406 42.059 -0.100 0.000 1.174 103 L HN -0.016 nan 8.230 nan 0.000 0.434 104 E N 2.561 122.685 120.200 -0.128 0.000 2.077 104 E HA -0.180 4.171 4.350 0.001 0.000 0.193 104 E C 1.598 178.196 176.600 -0.003 0.000 0.989 104 E CA 1.859 58.221 56.400 -0.064 0.000 0.800 104 E CB -0.014 29.650 29.700 -0.060 0.000 0.746 104 E HN 0.539 nan 8.360 nan 0.000 0.452 105 V N -0.580 119.350 119.914 0.027 0.000 2.490 105 V HA -0.252 3.869 4.120 0.001 0.000 0.250 105 V C 1.804 177.961 176.094 0.106 0.000 1.061 105 V CA 2.276 64.625 62.300 0.082 0.000 1.064 105 V CB -1.034 30.866 31.823 0.127 0.000 0.670 105 V HN 0.213 nan 8.190 nan 0.000 0.461 106 N N 0.344 119.098 118.700 0.089 0.000 2.207 106 N HA -0.031 4.709 4.740 0.001 0.000 0.182 106 N C 2.072 177.624 175.510 0.070 0.000 1.020 106 N CA 1.020 54.128 53.050 0.097 0.000 0.858 106 N CB -0.177 38.336 38.487 0.043 0.000 0.991 106 N HN 0.464 nan 8.380 nan 0.000 0.427 107 R N 0.974 121.494 120.500 0.034 0.000 2.120 107 R HA -0.093 4.247 4.340 0.001 0.000 0.234 107 R C 1.975 178.310 176.300 0.059 0.000 1.123 107 R CA 1.029 57.148 56.100 0.032 0.000 0.975 107 R CB -0.186 30.115 30.300 0.002 0.000 0.866 107 R HN 0.418 nan 8.270 nan 0.000 0.446 108 Q N 0.227 120.065 119.800 0.063 0.000 2.079 108 Q HA -0.194 4.147 4.340 0.001 0.000 0.200 108 Q C 1.932 177.999 176.000 0.113 0.000 0.974 108 Q CA 1.371 57.220 55.803 0.078 0.000 0.840 108 Q CB 0.053 28.833 28.738 0.070 0.000 0.898 108 Q HN 0.225 nan 8.270 nan 0.000 0.430 109 E N 0.882 121.161 120.200 0.132 0.000 2.072 109 E HA -0.124 4.226 4.350 0.001 0.000 0.191 109 E C 1.806 178.537 176.600 0.219 0.000 0.985 109 E CA 0.731 57.236 56.400 0.176 0.000 0.801 109 E CB -0.145 29.665 29.700 0.182 0.000 0.750 109 E HN 0.255 nan 8.360 nan 0.000 0.452 110 L N -0.272 121.061 121.223 0.182 0.000 2.042 110 L HA -0.147 4.194 4.340 0.001 0.000 0.210 110 L C 2.483 179.502 176.870 0.249 0.000 1.076 110 L CA 1.409 56.372 54.840 0.205 0.000 0.749 110 L CB -0.834 41.294 42.059 0.116 0.000 0.893 110 L HN 0.359 nan 8.230 nan 0.000 0.432 111 G N -0.627 108.277 108.800 0.173 0.000 2.422 111 G HA2 -0.240 3.721 3.960 0.001 0.000 0.218 111 G HA3 -0.240 3.721 3.960 0.001 0.000 0.218 111 G C 1.718 176.715 174.900 0.161 0.000 1.146 111 G CA 0.367 45.553 45.100 0.143 0.000 0.769 111 G HN 0.262 nan 8.290 nan 0.000 0.547 112 R N -1.260 119.352 120.500 0.186 0.000 2.117 112 R HA -0.153 4.187 4.340 0.001 0.000 0.243 112 R C 2.225 178.674 176.300 0.248 0.000 1.143 112 R CA 1.545 57.759 56.100 0.190 0.000 0.968 112 R CB -0.310 30.109 30.300 0.199 0.000 0.863 112 R HN 0.591 nan 8.270 nan 0.000 0.444 113 W N 0.688 122.082 121.300 0.158 0.000 2.481 113 W HA 0.026 4.686 4.660 0.001 0.000 0.293 113 W C 1.612 178.212 176.519 0.135 0.000 1.201 113 W CA 0.652 58.111 57.345 0.191 0.000 1.328 113 W CB -0.179 29.458 29.460 0.294 0.000 1.112 113 W HN -0.083 nan 8.180 nan 0.000 0.546 114 L N 0.508 121.893 121.223 0.270 0.000 2.042 114 L HA -0.253 4.087 4.340 0.001 0.000 0.210 114 L C 2.100 178.920 176.870 -0.084 0.000 1.076 114 L CA 1.226 56.106 54.840 0.067 0.000 0.749 114 L CB -0.759 41.390 42.059 0.151 0.000 0.893 114 L HN 0.023 nan 8.230 nan 0.000 0.432 115 Q N -0.066 119.718 119.800 -0.026 0.000 2.280 115 Q HA 0.034 4.374 4.340 0.001 0.000 0.201 115 Q C -0.068 175.892 176.000 -0.066 0.000 0.890 115 Q CA 0.037 55.816 55.803 -0.040 0.000 0.947 115 Q CB 0.320 29.060 28.738 0.003 0.000 1.081 115 Q HN 0.463 nan 8.270 nan 0.000 0.502 116 E N 0.800 120.927 120.200 -0.121 0.000 2.440 116 E HA -0.227 4.123 4.350 0.001 0.000 0.246 116 E C -0.646 175.938 176.600 -0.026 0.000 1.165 116 E CA 0.480 56.809 56.400 -0.117 0.000 0.726 116 E CB -1.243 28.371 29.700 -0.143 0.000 1.271 116 E HN 0.497 nan 8.360 nan 0.000 0.397 117 E N 0.347 120.557 120.200 0.017 0.000 2.397 117 E HA 0.195 4.545 4.350 0.001 0.000 0.254 117 E C -2.161 174.471 176.600 0.054 0.000 1.231 117 E CA -1.655 54.767 56.400 0.038 0.000 0.954 117 E CB 0.316 30.049 29.700 0.054 0.000 1.024 117 E HN -0.031 nan 8.360 nan 0.000 0.481 118 P HA 0.079 nan 4.420 nan 0.000 0.271 118 P C 0.139 177.485 177.300 0.076 0.000 1.216 118 P CA 0.533 63.666 63.100 0.055 0.000 0.776 118 P CB 0.589 32.315 31.700 0.043 0.000 0.881 119 G N 1.313 110.160 108.800 0.078 0.000 2.143 119 G HA2 -0.144 3.816 3.960 0.001 0.000 0.249 119 G HA3 -0.144 3.816 3.960 0.001 0.000 0.249 119 G C 0.481 175.465 174.900 0.140 0.000 0.981 119 G CA -0.039 45.117 45.100 0.093 0.000 0.665 119 G HN 0.843 nan 8.290 nan 0.000 0.528 120 A N -0.440 122.480 122.820 0.167 0.000 2.448 120 A HA 0.580 4.901 4.320 0.001 0.000 0.239 120 A C 0.261 178.013 177.584 0.280 0.000 1.080 120 A CA 0.206 52.410 52.037 0.278 0.000 0.779 120 A CB 0.295 19.492 19.000 0.329 0.000 1.026 120 A HN 1.361 nan 8.150 nan 0.000 0.499 121 F N 1.270 121.337 119.950 0.195 0.000 2.418 121 F HA 0.319 4.846 4.527 0.001 0.000 0.341 121 F C 0.632 176.399 175.800 -0.054 0.000 1.120 121 F CA -0.334 57.643 58.000 -0.039 0.000 1.232 121 F CB 0.623 39.489 39.000 -0.224 0.000 1.175 121 F HN 0.609 nan 8.300 nan 0.000 0.569 122 N N 4.993 123.076 118.700 -1.027 0.000 2.469 122 N HA 0.065 4.806 4.740 0.001 0.000 0.239 122 N C -0.498 174.652 175.510 -0.599 0.000 1.053 122 N CA -0.293 52.430 53.050 -0.545 0.000 0.937 122 N CB -0.003 38.223 38.487 -0.435 0.000 1.163 122 N HN 0.692 nan 8.380 nan 0.000 0.509 123 W N 1.708 123.057 121.300 0.083 0.000 3.290 123 W HA 0.068 4.728 4.660 0.001 0.000 0.287 123 W C 2.128 178.757 176.519 0.183 0.000 1.288 123 W CA -0.101 57.329 57.345 0.143 0.000 1.725 123 W CB 0.169 29.574 29.460 -0.091 0.000 1.103 123 W HN 0.636 nan 8.180 nan 0.000 0.670 124 S N 0.128 115.947 115.700 0.199 0.000 2.400 124 S HA -0.248 4.222 4.470 0.001 0.000 0.232 124 S C 1.840 176.321 174.600 -0.198 0.000 1.025 124 S CA 1.099 59.230 58.200 -0.116 0.000 0.993 124 S CB -0.344 62.490 63.200 -0.610 0.000 0.808 124 S HN 0.079 nan 8.310 nan 0.000 0.478 125 M N 0.294 119.845 119.600 -0.081 0.000 2.159 125 M HA -0.008 4.473 4.480 0.001 0.000 0.263 125 M C 1.948 178.266 176.300 0.030 0.000 1.063 125 M CA 1.394 56.647 55.300 -0.079 0.000 1.110 125 M CB -1.620 30.894 32.600 -0.143 0.000 1.374 125 M HN 0.386 nan 8.290 nan 0.000 0.411 126 Y N 0.623 121.027 120.300 0.174 0.000 2.220 126 Y HA -0.103 4.448 4.550 0.001 0.000 0.291 126 Y C 2.799 178.829 175.900 0.216 0.000 1.129 126 Y CA 1.526 59.767 58.100 0.236 0.000 1.161 126 Y CB -0.770 37.909 38.460 0.366 0.000 0.997 126 Y HN 0.232 nan 8.280 nan 0.000 0.522 127 S N 0.148 116.072 115.700 0.373 0.000 2.359 127 S HA -0.328 4.143 4.470 0.001 0.000 0.222 127 S C 1.905 176.662 174.600 0.261 0.000 1.038 127 S CA 1.843 60.240 58.200 0.329 0.000 1.051 127 S CB -0.623 62.848 63.200 0.451 0.000 0.944 127 S HN 0.505 nan 8.310 nan 0.000 0.433 128 Q N 0.109 119.996 119.800 0.145 0.000 2.077 128 Q HA -0.173 4.167 4.340 0.001 0.000 0.206 128 Q C 2.170 178.190 176.000 0.033 0.000 0.989 128 Q CA 1.601 57.439 55.803 0.058 0.000 0.853 128 Q CB -0.282 28.360 28.738 -0.160 0.000 0.907 128 Q HN 0.633 nan 8.270 nan 0.000 0.418 129 H N -0.756 118.328 119.070 0.024 0.000 2.423 129 H HA -0.000 4.556 4.556 0.001 0.000 0.297 129 H C 2.020 177.381 175.328 0.055 0.000 1.075 129 H CA 1.130 57.188 56.048 0.016 0.000 1.342 129 H CB 0.150 29.888 29.762 -0.039 0.000 1.395 129 H HN 0.331 nan 8.280 nan 0.000 0.530 130 A N 0.411 123.347 122.820 0.194 0.000 1.902 130 A HA -0.164 4.157 4.320 0.001 0.000 0.217 130 A C 2.788 180.433 177.584 0.102 0.000 1.181 130 A CA 1.405 53.529 52.037 0.145 0.000 0.623 130 A CB -1.054 18.039 19.000 0.156 0.000 0.818 130 A HN 0.472 nan 8.150 nan 0.000 0.443 131 C N -1.366 118.001 119.300 0.111 0.000 2.432 131 C HA -0.075 4.385 4.460 0.001 0.000 0.277 131 C C 2.503 177.519 174.990 0.045 0.000 1.249 131 C CA 1.050 60.120 59.018 0.087 0.000 1.725 131 C CB -1.453 26.363 27.740 0.128 0.000 2.028 131 C HN 0.601 nan 8.230 nan 0.000 0.477 132 L N 0.809 122.037 121.223 0.009 0.000 1.971 132 L HA -0.157 4.184 4.340 0.001 0.000 0.215 132 L C 2.277 179.147 176.870 -0.001 0.000 1.072 132 L CA 1.890 56.708 54.840 -0.036 0.000 0.758 132 L CB -0.862 41.104 42.059 -0.155 0.000 0.889 132 L HN 0.330 nan 8.230 nan 0.000 0.433 133 I N -1.000 119.585 120.570 0.025 0.000 2.142 133 I HA -0.321 3.850 4.170 0.001 0.000 0.240 133 I C 2.384 178.516 176.117 0.025 0.000 1.078 133 I CA 1.419 62.738 61.300 0.032 0.000 1.343 133 I CB -0.406 37.622 38.000 0.048 0.000 1.046 133 I HN 0.349 nan 8.210 nan 0.000 0.405 134 E N 0.656 120.877 120.200 0.035 0.000 2.118 134 E HA -0.171 4.180 4.350 0.001 0.000 0.195 134 E C 1.334 177.949 176.600 0.026 0.000 0.992 134 E CA 0.890 57.311 56.400 0.034 0.000 0.804 134 E CB -0.237 29.489 29.700 0.044 0.000 0.741 134 E HN 0.650 nan 8.360 nan 0.000 0.458 135 G N 1.269 110.082 108.800 0.022 0.000 2.272 135 G HA2 -0.315 3.645 3.960 0.001 0.000 0.280 135 G HA3 -0.315 3.645 3.960 0.001 0.000 0.280 135 G C 0.301 175.210 174.900 0.014 0.000 1.067 135 G CA 0.700 45.809 45.100 0.015 0.000 0.902 135 G HN 0.236 nan 8.290 nan 0.000 0.500 136 K N -0.314 120.095 120.400 0.015 0.000 2.455 136 K HA 0.437 4.757 4.320 0.001 0.000 0.206 136 K C 1.702 178.306 176.600 0.007 0.000 1.027 136 K CA 0.043 56.335 56.287 0.009 0.000 1.113 136 K CB 0.690 33.193 32.500 0.005 0.000 0.850 136 K HN 1.256 nan 8.250 nan 0.000 0.503 137 G N 2.575 111.382 108.800 0.011 0.000 2.258 137 G HA2 -0.339 3.622 3.960 0.001 0.000 0.274 137 G HA3 -0.339 3.622 3.960 0.001 0.000 0.274 137 G C -0.219 174.688 174.900 0.012 0.000 1.021 137 G CA 0.554 45.661 45.100 0.011 0.000 0.798 137 G HN 0.501 nan 8.290 nan 0.000 0.507 138 E N -0.174 120.038 120.200 0.019 0.000 2.331 138 E HA 0.444 4.795 4.350 0.001 0.000 0.272 138 E C 1.296 177.919 176.600 0.038 0.000 1.036 138 E CA -0.430 55.981 56.400 0.018 0.000 0.864 138 E CB 0.500 30.213 29.700 0.021 0.000 1.035 138 E HN 0.649 nan 8.360 nan 0.000 0.408 139 C N 5.221 124.525 119.300 0.006 0.000 2.539 139 C HA 0.328 4.788 4.460 0.001 0.000 0.392 139 C C 1.831 176.831 174.990 0.016 0.000 1.269 139 C CA -0.777 58.237 59.018 -0.008 0.000 2.250 139 C CB -0.350 27.315 27.740 -0.124 0.000 2.584 139 C HN 1.074 nan 8.230 nan 0.000 0.589 140 W N 1.725 123.050 121.300 0.043 0.000 2.374 140 W HA -0.091 4.569 4.660 0.001 0.000 0.288 140 W C 1.371 177.940 176.519 0.084 0.000 1.218 140 W CA 1.311 58.701 57.345 0.075 0.000 1.245 140 W CB -1.129 28.387 29.460 0.094 0.000 1.126 140 W HN 0.776 nan 8.180 nan 0.000 0.545 141 Q N 1.210 120.627 119.800 -0.637 0.000 2.124 141 Q HA -0.156 4.184 4.340 0.001 0.000 0.202 141 Q C 1.730 177.617 176.000 -0.188 0.000 0.977 141 Q CA 2.297 57.773 55.803 -0.546 0.000 0.850 141 Q CB -0.546 27.762 28.738 -0.716 0.000 0.901 141 Q HN 0.138 nan 8.270 nan 0.000 0.429 142 D N -0.069 120.246 120.400 -0.141 0.000 2.144 142 D HA -0.141 4.500 4.640 0.001 0.000 0.200 142 D C 1.663 177.965 176.300 0.002 0.000 0.978 142 D CA 1.056 55.016 54.000 -0.066 0.000 0.833 142 D CB -0.059 40.705 40.800 -0.060 0.000 0.961 142 D HN 0.078 nan 8.370 nan 0.000 0.470 143 K N 1.338 121.775 120.400 0.061 0.000 2.002 143 K HA -0.116 4.205 4.320 0.001 0.000 0.209 143 K C 1.752 178.447 176.600 0.158 0.000 1.048 143 K CA 1.357 57.712 56.287 0.113 0.000 0.930 143 K CB -0.132 32.472 32.500 0.174 0.000 0.714 143 K HN 0.073 nan 8.250 nan 0.000 0.438 144 E N -0.017 120.322 120.200 0.232 0.000 2.153 144 E HA -0.188 4.162 4.350 0.001 0.000 0.194 144 E C 2.222 178.887 176.600 0.107 0.000 0.988 144 E CA 0.830 57.411 56.400 0.302 0.000 0.811 144 E CB -0.123 29.817 29.700 0.400 0.000 0.746 144 E HN 0.291 nan 8.360 nan 0.000 0.466 145 R N 1.224 121.740 120.500 0.026 0.000 2.073 145 R HA -0.207 4.134 4.340 0.001 0.000 0.234 145 R C 2.416 178.713 176.300 -0.006 0.000 1.134 145 R CA 1.786 57.868 56.100 -0.030 0.000 0.952 145 R CB -0.101 30.167 30.300 -0.054 0.000 0.850 145 R HN 0.163 nan 8.270 nan 0.000 0.433 146 Q N 0.259 120.067 119.800 0.014 0.000 2.050 146 Q HA -0.195 4.145 4.340 0.001 0.000 0.202 146 Q C 2.159 178.182 176.000 0.039 0.000 0.980 146 Q CA 1.583 57.394 55.803 0.014 0.000 0.840 146 Q CB -0.112 28.628 28.738 0.004 0.000 0.898 146 Q HN 0.301 nan 8.270 nan 0.000 0.424 147 L N 1.117 122.391 121.223 0.085 0.000 1.970 147 L HA -0.204 4.137 4.340 0.001 0.000 0.212 147 L C 2.287 179.228 176.870 0.119 0.000 1.071 147 L CA 1.910 56.822 54.840 0.120 0.000 0.751 147 L CB -0.506 41.684 42.059 0.219 0.000 0.889 147 L HN 0.145 nan 8.230 nan 0.000 0.432 148 R N -0.729 119.834 120.500 0.105 0.000 2.170 148 R HA -0.161 4.180 4.340 0.001 0.000 0.242 148 R C 2.049 178.357 176.300 0.014 0.000 1.145 148 R CA 1.212 57.330 56.100 0.029 0.000 0.984 148 R CB -0.556 29.669 30.300 -0.125 0.000 0.869 148 R HN 0.572 nan 8.270 nan 0.000 0.455 149 A N 0.565 123.391 122.820 0.010 0.000 1.975 149 A HA -0.022 4.299 4.320 0.001 0.000 0.215 149 A C 1.899 179.491 177.584 0.014 0.000 1.170 149 A CA 0.567 52.605 52.037 0.002 0.000 0.656 149 A CB 0.039 19.034 19.000 -0.008 0.000 0.821 149 A HN 0.162 nan 8.150 nan 0.000 0.449 150 R N -0.756 119.760 120.500 0.026 0.000 2.223 150 R HA 0.146 4.487 4.340 0.001 0.000 0.198 150 R C -0.260 176.061 176.300 0.035 0.000 0.984 150 R CA 0.086 56.205 56.100 0.032 0.000 1.018 150 R CB 0.110 30.432 30.300 0.037 0.000 0.945 150 R HN 0.255 nan 8.270 nan 0.000 0.479 151 V N 3.372 123.310 119.914 0.039 0.000 2.403 151 V HA -0.019 4.101 4.120 0.001 0.000 0.265 151 V C 0.930 177.041 176.094 0.029 0.000 1.034 151 V CA 0.540 62.861 62.300 0.035 0.000 1.036 151 V CB 0.938 32.794 31.823 0.055 0.000 1.032 151 V HN 0.151 nan 8.190 nan 0.000 0.478 152 K N 4.910 125.322 120.400 0.021 0.000 2.211 152 K HA 0.133 4.453 4.320 0.001 0.000 0.201 152 K C 0.770 177.379 176.600 0.014 0.000 1.052 152 K CA 0.720 57.017 56.287 0.017 0.000 0.973 152 K CB 0.209 32.718 32.500 0.016 0.000 0.766 152 K HN 0.781 nan 8.250 nan 0.000 0.466 153 R N -0.886 119.622 120.500 0.012 0.000 2.680 153 R HA 0.471 4.812 4.340 0.001 0.000 0.269 153 R C -1.344 174.960 176.300 0.006 0.000 1.026 153 R CA -0.716 55.390 56.100 0.009 0.000 0.889 153 R CB 1.334 31.636 30.300 0.003 0.000 1.241 153 R HN -0.259 nan 8.270 nan 0.000 0.463 154 V N 3.780 123.699 119.914 0.007 0.000 2.326 154 V HA 0.385 4.505 4.120 0.001 0.000 0.281 154 V C -0.268 175.822 176.094 -0.006 0.000 1.015 154 V CA -0.607 61.694 62.300 0.003 0.000 0.823 154 V CB 1.130 32.963 31.823 0.017 0.000 1.009 154 V HN 0.533 nan 8.190 nan 0.000 0.436 155 L N 7.224 128.438 121.223 -0.015 0.000 2.331 155 L HA 0.614 4.954 4.340 0.001 0.000 0.275 155 L C -2.229 174.626 176.870 -0.025 0.000 1.022 155 L CA -2.033 52.796 54.840 -0.019 0.000 0.812 155 L CB 2.563 44.611 42.059 -0.017 0.000 1.257 155 L HN 0.347 nan 8.230 nan 0.000 0.435 156 P HA 0.245 nan 4.420 nan 0.000 0.271 156 P C -0.929 176.366 177.300 -0.010 0.000 1.218 156 P CA 0.033 63.110 63.100 -0.037 0.000 0.780 156 P CB 1.912 33.578 31.700 -0.058 0.000 0.901 157 I N 0.820 121.405 120.570 0.025 0.000 2.918 157 I HA 0.369 4.539 4.170 0.001 0.000 0.301 157 I C -1.916 174.271 176.117 0.117 0.000 1.312 157 I CA -0.680 60.641 61.300 0.035 0.000 1.007 157 I CB 2.771 40.764 38.000 -0.011 0.000 1.281 157 I HN 0.178 nan 8.210 nan 0.000 0.440 158 D N 5.229 125.660 120.400 0.050 0.000 2.476 158 D HA 0.237 4.878 4.640 0.001 0.000 0.251 158 D C 0.591 176.811 176.300 -0.132 0.000 1.291 158 D CA -0.394 53.585 54.000 -0.035 0.000 0.939 158 D CB 2.024 42.864 40.800 0.068 0.000 1.221 158 D HN 0.348 nan 8.370 nan 0.000 0.567 159 V N 2.347 122.105 119.914 -0.260 0.000 3.078 159 V HA -0.087 4.034 4.120 0.001 0.000 0.265 159 V C 1.573 177.667 176.094 -0.001 0.000 1.122 159 V CA 1.052 63.252 62.300 -0.166 0.000 1.141 159 V CB -0.800 30.888 31.823 -0.226 0.000 0.735 159 V HN 0.516 nan 8.190 nan 0.000 0.498 160 H N 0.081 119.161 119.070 0.016 0.000 2.524 160 H HA 0.183 4.740 4.556 0.001 0.000 0.282 160 H C 0.817 176.092 175.328 -0.088 0.000 1.016 160 H CA 0.590 56.676 56.048 0.063 0.000 1.270 160 H CB 0.002 29.749 29.762 -0.024 0.000 1.394 160 H HN 0.521 nan 8.280 nan 0.000 0.568 161 Q N 0.925 120.671 119.800 -0.089 0.000 2.261 161 Q HA 0.128 4.468 4.340 0.001 0.000 0.252 161 Q C -1.685 173.995 176.000 -0.533 0.000 0.915 161 Q CA -2.101 53.563 55.803 -0.231 0.000 0.915 161 Q CB 1.060 29.738 28.738 -0.100 0.000 1.204 161 Q HN 0.122 nan 8.270 nan 0.000 0.421 162 P HA -0.121 nan 4.420 nan 0.000 0.222 162 P C -0.247 176.927 177.300 -0.210 0.000 1.147 162 P CA 1.285 64.082 63.100 -0.504 0.000 0.790 162 P CB 0.449 32.005 31.700 -0.239 0.000 0.780 163 Q N -1.017 118.690 119.800 -0.155 0.000 2.571 163 Q HA 0.191 4.532 4.340 0.001 0.000 0.243 163 Q C -1.974 173.983 176.000 -0.072 0.000 1.055 163 Q CA -1.818 53.936 55.803 -0.081 0.000 0.815 163 Q CB 1.207 29.913 28.738 -0.053 0.000 1.151 163 Q HN 0.107 nan 8.270 nan 0.000 0.519 164 P HA -0.164 nan 4.420 nan 0.000 0.218 164 P C 0.792 178.075 177.300 -0.028 0.000 1.149 164 P CA 1.097 64.167 63.100 -0.050 0.000 0.817 164 P CB 0.374 32.052 31.700 -0.036 0.000 0.785 165 L N -2.857 118.351 121.223 -0.025 0.000 2.418 165 L HA 0.208 4.549 4.340 0.001 0.000 0.218 165 L C 1.314 178.175 176.870 -0.015 0.000 1.125 165 L CA 0.521 55.351 54.840 -0.018 0.000 0.835 165 L CB -0.771 41.277 42.059 -0.018 0.000 0.953 165 L HN 0.147 nan 8.230 nan 0.000 0.454 166 G N -1.003 107.785 108.800 -0.019 0.000 2.500 166 G HA2 -0.131 3.829 3.960 0.001 0.000 0.209 166 G HA3 -0.131 3.829 3.960 0.001 0.000 0.209 166 G C 0.279 175.170 174.900 -0.016 0.000 1.283 166 G CA -0.164 44.926 45.100 -0.017 0.000 0.960 166 G HN 0.114 nan 8.290 nan 0.000 0.528 167 A N -0.619 122.193 122.820 -0.013 0.000 1.849 167 A HA 0.568 4.889 4.320 0.001 0.000 0.214 167 A C 2.165 179.744 177.584 -0.009 0.000 1.269 167 A CA 2.232 54.262 52.037 -0.012 0.000 0.605 167 A CB -0.757 18.237 19.000 -0.010 0.000 0.937 167 A HN 2.366 nan 8.150 nan 0.000 0.461 168 G N 1.162 109.957 108.800 -0.008 0.000 3.860 168 G HA2 0.418 4.378 3.960 0.001 0.000 0.269 168 G HA3 0.418 4.378 3.960 0.001 0.000 0.269 168 G C 0.212 175.109 174.900 -0.006 0.000 1.112 168 G CA 0.499 45.595 45.100 -0.006 0.000 1.674 168 G HN 0.674 nan 8.290 nan 0.000 0.628 169 S N 0.918 116.614 115.700 -0.007 0.000 2.549 169 S HA 0.310 4.780 4.470 0.001 0.000 0.279 169 S C -1.115 173.482 174.600 -0.005 0.000 1.321 169 S CA -0.952 57.244 58.200 -0.007 0.000 1.054 169 S CB 1.919 65.114 63.200 -0.009 0.000 0.899 169 S HN 0.090 nan 8.310 nan 0.000 0.497 170 P HA 0.105 nan 4.420 nan 0.000 0.225 170 P C 0.306 177.606 177.300 -0.000 0.000 1.148 170 P CA 0.848 63.947 63.100 -0.001 0.000 0.779 170 P CB -0.225 31.474 31.700 -0.001 0.000 0.780 171 A N 1.181 124.000 122.820 -0.003 0.000 2.488 171 A HA 0.302 4.623 4.320 0.001 0.000 0.249 171 A C -2.138 175.447 177.584 0.002 0.000 1.083 171 A CA -1.000 51.036 52.037 -0.002 0.000 0.768 171 A CB -0.840 18.155 19.000 -0.009 0.000 1.017 171 A HN 0.052 nan 8.150 nan 0.000 0.496 172 P HA 0.301 nan 4.420 nan 0.000 0.266 172 P C -0.871 176.436 177.300 0.012 0.000 1.215 172 P CA 0.474 63.582 63.100 0.013 0.000 0.763 172 P CB 0.352 32.066 31.700 0.023 0.000 0.806 173 L N 5.325 126.554 121.223 0.010 0.000 2.370 173 L HA 0.583 4.923 4.340 0.001 0.000 0.266 173 L C -1.716 175.161 176.870 0.011 0.000 1.002 173 L CA -1.963 52.882 54.840 0.008 0.000 0.818 173 L CB 1.977 44.037 42.059 0.001 0.000 1.325 173 L HN 0.302 nan 8.230 nan 0.000 0.418 174 P HA 0.401 nan 4.420 nan 0.000 0.279 174 P C -0.902 176.412 177.300 0.022 0.000 1.252 174 P CA -0.486 62.621 63.100 0.012 0.000 0.811 174 P CB 1.499 33.205 31.700 0.009 0.000 1.035 175 A N 1.427 124.257 122.820 0.016 0.000 2.407 175 A HA 0.121 4.442 4.320 0.001 0.000 0.248 175 A C 1.012 178.624 177.584 0.046 0.000 1.082 175 A CA -0.312 51.736 52.037 0.019 0.000 0.785 175 A CB -0.080 18.910 19.000 -0.016 0.000 1.020 175 A HN 0.584 nan 8.150 nan 0.000 0.489 176 D N 0.234 120.685 120.400 0.086 0.000 2.317 176 D HA 0.276 4.916 4.640 0.001 0.000 0.211 176 D C 0.570 176.964 176.300 0.156 0.000 0.966 176 D CA 1.788 55.889 54.000 0.167 0.000 0.876 176 D CB 0.198 41.191 40.800 0.323 0.000 0.927 176 D HN 0.752 nan 8.370 nan 0.000 0.519 177 A N -0.237 122.589 122.820 0.010 0.000 2.597 177 A HA 0.611 4.932 4.320 0.001 0.000 0.292 177 A C -1.699 175.816 177.584 -0.115 0.000 1.057 177 A CA -0.655 51.363 52.037 -0.032 0.000 0.674 177 A CB 0.847 19.788 19.000 -0.099 0.000 1.278 177 A HN 0.032 nan 8.150 nan 0.000 0.416 178 L N 0.552 121.738 121.223 -0.062 0.000 2.354 178 L HA 0.818 5.159 4.340 0.001 0.000 0.264 178 L C -0.942 175.873 176.870 -0.092 0.000 1.008 178 L CA -1.172 53.620 54.840 -0.080 0.000 0.819 178 L CB 2.222 44.260 42.059 -0.036 0.000 1.339 178 L HN 0.505 nan 8.230 nan 0.000 0.420 179 V N 0.685 120.536 119.914 -0.104 0.000 2.709 179 V HA 0.657 4.778 4.120 0.001 0.000 0.308 179 V C -0.611 175.415 176.094 -0.114 0.000 1.062 179 V CA -0.474 61.764 62.300 -0.104 0.000 0.901 179 V CB 2.005 33.772 31.823 -0.094 0.000 1.003 179 V HN 0.754 nan 8.190 nan 0.000 0.425 180 S N 2.526 118.153 115.700 -0.121 0.000 2.603 180 S HA 0.811 5.281 4.470 0.001 0.000 0.274 180 S C -0.919 173.601 174.600 -0.134 0.000 1.168 180 S CA 0.077 58.209 58.200 -0.115 0.000 0.963 180 S CB 1.420 64.559 63.200 -0.101 0.000 1.078 180 S HN 1.355 nan 8.310 nan 0.000 0.477 181 A N 3.094 125.851 122.820 -0.106 0.000 2.330 181 A HA 0.807 5.128 4.320 0.001 0.000 0.313 181 A C -0.114 177.492 177.584 0.037 0.000 1.124 181 A CA -0.563 51.385 52.037 -0.149 0.000 0.774 181 A CB -0.210 18.784 19.000 -0.010 0.000 1.198 181 A HN 1.460 nan 8.150 nan 0.000 0.465 182 F N 0.288 120.254 119.950 0.026 0.000 3.057 182 F HA -0.310 4.218 4.527 0.001 0.000 0.287 182 F C 1.482 177.318 175.800 0.059 0.000 0.834 182 F CA 0.793 58.823 58.000 0.050 0.000 1.147 182 F CB -1.683 37.375 39.000 0.097 0.000 1.245 182 F HN 0.713 nan 8.300 nan 0.000 0.509 183 C N -0.051 119.332 119.300 0.140 0.000 2.992 183 C HA 0.179 4.640 4.460 0.001 0.000 0.277 183 C C 2.585 177.631 174.990 0.093 0.000 1.564 183 C CA 0.850 59.912 59.018 0.073 0.000 1.722 183 C CB -1.064 26.660 27.740 -0.026 0.000 1.895 183 C HN 0.459 nan 8.230 nan 0.000 0.701 184 L N 2.397 123.651 121.223 0.053 0.000 1.978 184 L HA -0.188 4.152 4.340 0.001 0.000 0.218 184 L C 2.825 179.880 176.870 0.309 0.000 1.075 184 L CA 2.609 57.461 54.840 0.020 0.000 0.767 184 L CB -1.374 40.499 42.059 -0.309 0.000 0.890 184 L HN 0.622 nan 8.230 nan 0.000 0.434 185 E N 1.216 121.757 120.200 0.569 0.000 2.267 185 E HA -0.224 4.127 4.350 0.001 0.000 0.197 185 E C 1.797 178.619 176.600 0.370 0.000 0.998 185 E CA 1.593 58.312 56.400 0.531 0.000 0.830 185 E CB -0.109 29.829 29.700 0.397 0.000 0.751 185 E HN 0.509 nan 8.360 nan 0.000 0.491 186 A N 1.220 124.251 122.820 0.351 0.000 2.238 186 A HA 0.172 4.493 4.320 0.001 0.000 0.210 186 A C 1.918 179.761 177.584 0.430 0.000 1.179 186 A CA 0.578 52.868 52.037 0.421 0.000 0.827 186 A CB 0.189 19.460 19.000 0.451 0.000 0.856 186 A HN 0.280 nan 8.150 nan 0.000 0.488 187 V N -4.135 115.950 119.914 0.285 0.000 3.253 187 V HA 0.416 4.537 4.120 0.001 0.000 0.320 187 V C 0.023 176.301 176.094 0.307 0.000 1.442 187 V CA 0.007 62.449 62.300 0.237 0.000 1.097 187 V CB -0.058 31.718 31.823 -0.079 0.000 1.008 187 V HN 0.107 nan 8.190 nan 0.000 0.463 188 S N 3.244 119.122 115.700 0.296 0.000 2.596 188 S HA 0.546 5.017 4.470 0.001 0.000 0.318 188 S C -1.752 172.976 174.600 0.214 0.000 1.097 188 S CA -0.710 57.655 58.200 0.276 0.000 1.080 188 S CB 2.139 65.541 63.200 0.338 0.000 0.991 188 S HN 0.357 nan 8.310 nan 0.000 0.471 189 P HA -0.043 nan 4.420 nan 0.000 0.222 189 P C -0.151 177.208 177.300 0.099 0.000 1.147 189 P CA 1.173 64.339 63.100 0.109 0.000 0.790 189 P CB -0.172 31.566 31.700 0.064 0.000 0.780 190 D N -3.853 116.612 120.400 0.108 0.000 2.713 190 D HA 0.061 4.701 4.640 0.001 0.000 0.306 190 D C 0.745 177.107 176.300 0.103 0.000 1.299 190 D CA -0.847 53.202 54.000 0.082 0.000 0.823 190 D CB -0.071 40.762 40.800 0.055 0.000 1.353 190 D HN -0.292 nan 8.370 nan 0.000 0.447 191 L N -0.229 121.028 121.223 0.057 0.000 2.079 191 L HA -0.134 4.206 4.340 0.001 0.000 0.210 191 L C 2.174 179.121 176.870 0.129 0.000 1.081 191 L CA 2.217 57.091 54.840 0.055 0.000 0.752 191 L CB -0.575 41.484 42.059 -0.000 0.000 0.896 191 L HN 0.710 nan 8.230 nan 0.000 0.433 192 A N -1.570 121.303 122.820 0.089 0.000 1.897 192 A HA -0.193 4.128 4.320 0.001 0.000 0.215 192 A C 2.474 180.105 177.584 0.078 0.000 1.181 192 A CA 1.635 53.715 52.037 0.072 0.000 0.620 192 A CB -0.556 18.469 19.000 0.041 0.000 0.821 192 A HN 0.430 nan 8.150 nan 0.000 0.443 193 S N -1.394 114.361 115.700 0.092 0.000 2.383 193 S HA -0.157 4.314 4.470 0.001 0.000 0.227 193 S C 1.756 176.423 174.600 0.111 0.000 1.026 193 S CA 1.476 59.726 58.200 0.083 0.000 0.981 193 S CB -0.577 62.672 63.200 0.081 0.000 0.818 193 S HN 0.547 nan 8.310 nan 0.000 0.472 194 F N 2.323 122.289 119.950 0.026 0.000 2.095 194 F HA -0.164 4.364 4.527 0.001 0.000 0.298 194 F C 2.475 178.265 175.800 -0.017 0.000 1.104 194 F CA 2.370 60.384 58.000 0.023 0.000 1.232 194 F CB -0.777 38.240 39.000 0.029 0.000 0.987 194 F HN 0.291 nan 8.300 nan 0.000 0.475 195 Q N 0.651 120.548 119.800 0.161 0.000 2.096 195 Q HA -0.193 4.148 4.340 0.001 0.000 0.204 195 Q C 2.324 178.248 176.000 -0.127 0.000 0.982 195 Q CA 1.958 57.781 55.803 0.035 0.000 0.850 195 Q CB -0.302 28.481 28.738 0.076 0.000 0.901 195 Q HN 0.401 nan 8.270 nan 0.000 0.422 196 R N -0.540 119.865 120.500 -0.157 0.000 2.062 196 R HA -0.054 4.287 4.340 0.001 0.000 0.231 196 R C 2.327 178.212 176.300 -0.693 0.000 1.136 196 R CA 1.141 57.021 56.100 -0.367 0.000 0.948 196 R CB -0.642 29.496 30.300 -0.270 0.000 0.845 196 R HN 0.373 nan 8.270 nan 0.000 0.430 197 A N 1.402 123.965 122.820 -0.427 0.000 1.927 197 A HA -0.215 4.106 4.320 0.001 0.000 0.220 197 A C 2.099 179.508 177.584 -0.292 0.000 1.185 197 A CA 1.437 53.293 52.037 -0.301 0.000 0.639 197 A CB -0.565 18.331 19.000 -0.174 0.000 0.820 197 A HN 0.279 nan 8.150 nan 0.000 0.451 198 L N -0.066 120.953 121.223 -0.341 0.000 2.046 198 L HA -0.154 4.186 4.340 0.001 0.000 0.208 198 L C 1.639 178.445 176.870 -0.105 0.000 1.077 198 L CA 2.513 57.213 54.840 -0.233 0.000 0.747 198 L CB -0.595 41.316 42.059 -0.248 0.000 0.896 198 L HN 0.340 nan 8.230 nan 0.000 0.432 199 D N -1.261 119.043 120.400 -0.159 0.000 2.144 199 D HA -0.187 4.453 4.640 0.001 0.000 0.199 199 D C 1.961 178.258 176.300 -0.006 0.000 0.984 199 D CA 1.638 55.584 54.000 -0.090 0.000 0.834 199 D CB -0.216 40.515 40.800 -0.116 0.000 0.955 199 D HN 0.605 nan 8.370 nan 0.000 0.465 200 H N 0.705 119.754 119.070 -0.035 0.000 2.270 200 H HA -0.056 4.500 4.556 0.001 0.000 0.299 200 H C 2.468 177.774 175.328 -0.037 0.000 1.077 200 H CA 1.189 57.216 56.048 -0.035 0.000 1.294 200 H CB -0.094 29.645 29.762 -0.038 0.000 1.371 200 H HN 0.195 nan 8.280 nan 0.000 0.491 201 I N -0.753 119.865 120.570 0.081 0.000 2.394 201 I HA -0.157 4.014 4.170 0.001 0.000 0.251 201 I C 1.806 177.949 176.117 0.043 0.000 1.136 201 I CA 1.422 62.741 61.300 0.031 0.000 1.425 201 I CB -0.494 37.498 38.000 -0.015 0.000 1.079 201 I HN 0.063 nan 8.210 nan 0.000 0.425 202 T N 1.353 115.942 114.554 0.058 0.000 2.803 202 T HA -0.189 4.162 4.350 0.001 0.000 0.269 202 T C 1.986 176.687 174.700 0.001 0.000 1.052 202 T CA 2.333 64.468 62.100 0.058 0.000 1.136 202 T CB -0.732 68.137 68.868 0.001 0.000 0.864 202 T HN 0.748 nan 8.240 nan 0.000 0.467 203 T N 1.057 115.616 114.554 0.008 0.000 2.929 203 T HA 0.012 4.362 4.350 0.001 0.000 0.271 203 T C 1.851 176.549 174.700 -0.003 0.000 1.085 203 T CA 0.754 62.852 62.100 -0.003 0.000 1.125 203 T CB -0.681 68.193 68.868 0.010 0.000 0.874 203 T HN 0.365 nan 8.240 nan 0.000 0.494 204 L N -0.374 120.852 121.223 0.006 0.000 2.376 204 L HA 0.311 4.651 4.340 0.001 0.000 0.219 204 L C 0.842 177.715 176.870 0.005 0.000 1.133 204 L CA -0.026 54.815 54.840 0.002 0.000 0.816 204 L CB -0.291 41.767 42.059 -0.001 0.000 0.933 204 L HN 0.287 nan 8.230 nan 0.000 0.449 205 L N 0.839 122.069 121.223 0.011 0.000 2.272 205 L HA 0.281 4.622 4.340 0.001 0.000 0.289 205 L C 0.557 177.428 176.870 0.001 0.000 1.032 205 L CA -0.270 54.583 54.840 0.021 0.000 0.810 205 L CB 0.888 42.984 42.059 0.062 0.000 1.205 205 L HN 0.055 nan 8.230 nan 0.000 0.422 206 R N 6.105 126.611 120.500 0.011 0.000 2.640 206 R HA 0.164 4.504 4.340 0.001 0.000 0.270 206 R C -2.318 173.972 176.300 -0.015 0.000 1.024 206 R CA -0.978 55.125 56.100 0.004 0.000 1.085 206 R CB 0.239 30.555 30.300 0.026 0.000 0.963 206 R HN 0.457 nan 8.270 nan 0.000 0.426 207 P HA 0.026 nan 4.420 nan 0.000 0.265 207 P C 0.294 177.566 177.300 -0.047 0.000 1.193 207 P CA 1.143 64.210 63.100 -0.055 0.000 0.765 207 P CB 0.693 32.364 31.700 -0.049 0.000 0.823 208 G N 1.612 110.365 108.800 -0.077 0.000 2.253 208 G HA2 -0.194 3.766 3.960 0.001 0.000 0.251 208 G HA3 -0.194 3.766 3.960 0.001 0.000 0.251 208 G C 0.717 175.515 174.900 -0.171 0.000 0.998 208 G CA -0.050 44.993 45.100 -0.095 0.000 0.621 208 G HN 0.892 nan 8.290 nan 0.000 0.524 209 G N -0.497 108.245 108.800 -0.096 0.000 2.716 209 G HA2 0.457 4.418 3.960 0.001 0.000 0.251 209 G HA3 0.457 4.418 3.960 0.001 0.000 0.251 209 G C -0.289 174.510 174.900 -0.169 0.000 1.224 209 G CA 0.026 45.095 45.100 -0.051 0.000 0.891 209 G HN 0.522 nan 8.290 nan 0.000 0.561 210 H N -0.966 118.209 119.070 0.176 0.000 2.572 210 H HA 0.429 4.986 4.556 0.001 0.000 0.359 210 H C -0.925 174.469 175.328 0.110 0.000 1.134 210 H CA -0.528 55.644 56.048 0.206 0.000 1.187 210 H CB 2.212 32.128 29.762 0.257 0.000 1.597 210 H HN 0.330 nan 8.280 nan 0.000 0.524 211 L N 3.691 125.027 121.223 0.188 0.000 2.333 211 L HA 0.401 4.741 4.340 0.001 0.000 0.280 211 L C -1.474 175.352 176.870 -0.073 0.000 1.004 211 L CA -0.461 54.369 54.840 -0.016 0.000 0.820 211 L CB 1.062 42.988 42.059 -0.222 0.000 1.247 211 L HN 0.461 nan 8.230 nan 0.000 0.416 212 L N 6.391 127.531 121.223 -0.139 0.000 2.316 212 L HA 0.535 4.875 4.340 0.001 0.000 0.280 212 L C -1.104 175.617 176.870 -0.248 0.000 1.006 212 L CA -0.633 54.056 54.840 -0.252 0.000 0.836 212 L CB 1.664 43.601 42.059 -0.203 0.000 1.221 212 L HN 0.557 nan 8.230 nan 0.000 0.418 213 L N 5.209 126.236 121.223 -0.325 0.000 2.381 213 L HA 0.658 4.999 4.340 0.001 0.000 0.274 213 L C -0.945 175.787 176.870 -0.230 0.000 0.988 213 L CA 0.027 54.755 54.840 -0.187 0.000 0.824 213 L CB 1.794 43.819 42.059 -0.057 0.000 1.263 213 L HN 0.412 nan 8.230 nan 0.000 0.410 214 I N 4.064 124.420 120.570 -0.356 0.000 2.569 214 I HA 0.886 5.056 4.170 0.001 0.000 0.296 214 I C 0.215 175.631 176.117 -1.169 0.000 1.028 214 I CA -0.451 60.447 61.300 -0.669 0.000 1.082 214 I CB 2.165 39.930 38.000 -0.391 0.000 1.264 214 I HN 0.750 nan 8.210 nan 0.000 0.429 215 G N 2.956 110.685 108.800 -1.785 0.000 2.559 215 G HA2 0.673 4.633 3.960 0.001 0.000 0.291 215 G HA3 0.673 4.633 3.960 0.001 0.000 0.291 215 G C -1.843 172.727 174.900 -0.550 0.000 1.424 215 G CA -0.573 43.784 45.100 -1.237 0.000 0.786 215 G HN 0.740 nan 8.290 nan 0.000 0.485 216 A N -0.331 122.560 122.820 0.119 0.000 2.363 216 A HA 0.737 5.057 4.320 0.001 0.000 0.270 216 A C -0.121 177.620 177.584 0.262 0.000 1.121 216 A CA -0.244 51.953 52.037 0.267 0.000 0.800 216 A CB 0.333 19.490 19.000 0.261 0.000 1.052 216 A HN 0.654 nan 8.150 nan 0.000 0.493 217 L N 1.912 123.257 121.223 0.204 0.000 2.295 217 L HA 0.374 4.714 4.340 0.001 0.000 0.285 217 L C 0.128 177.036 176.870 0.063 0.000 1.035 217 L CA -0.472 54.462 54.840 0.157 0.000 0.806 217 L CB 1.103 43.249 42.059 0.146 0.000 1.214 217 L HN 0.830 nan 8.230 nan 0.000 0.426 218 E N 0.901 121.120 120.200 0.032 0.000 2.440 218 E HA -0.249 4.101 4.350 0.001 0.000 0.246 218 E C -0.151 176.451 176.600 0.004 0.000 1.165 218 E CA 0.841 57.245 56.400 0.007 0.000 0.726 218 E CB -1.074 28.623 29.700 -0.005 0.000 1.271 218 E HN 0.719 nan 8.360 nan 0.000 0.397 219 E N -0.016 120.196 120.200 0.021 0.000 2.242 219 E HA 0.398 4.749 4.350 0.001 0.000 0.275 219 E C 0.841 177.466 176.600 0.042 0.000 1.002 219 E CA 0.443 56.838 56.400 -0.008 0.000 0.841 219 E CB 0.867 30.573 29.700 0.010 0.000 1.109 219 E HN 0.091 nan 8.360 nan 0.000 0.394 220 S N 3.984 119.704 115.700 0.033 0.000 2.589 220 S HA 0.204 4.675 4.470 0.001 0.000 0.235 220 S C -0.168 174.619 174.600 0.312 0.000 1.051 220 S CA -0.736 57.566 58.200 0.171 0.000 0.978 220 S CB 0.172 63.507 63.200 0.224 0.000 0.929 220 S HN 0.613 nan 8.310 nan 0.000 0.523 221 W N 0.358 121.738 121.300 0.135 0.000 3.146 221 W HA 0.671 5.332 4.660 0.001 0.000 0.319 221 W C -2.089 174.569 176.519 0.233 0.000 1.258 221 W CA -1.610 55.816 57.345 0.135 0.000 1.189 221 W CB 0.222 29.711 29.460 0.048 0.000 1.412 221 W HN 0.188 nan 8.180 nan 0.000 0.567 222 Y N 0.124 120.624 120.300 0.335 0.000 2.581 222 Y HA 0.766 5.317 4.550 0.001 0.000 0.337 222 Y C -1.787 174.307 175.900 0.324 0.000 1.108 222 Y CA -1.678 56.548 58.100 0.210 0.000 1.033 222 Y CB 1.190 39.681 38.460 0.052 0.000 1.318 222 Y HN 0.392 nan 8.280 nan 0.000 0.459 223 L N 2.853 124.238 121.223 0.270 0.000 2.344 223 L HA 0.923 5.263 4.340 0.001 0.000 0.272 223 L C -0.172 176.740 176.870 0.069 0.000 1.035 223 L CA -1.198 53.699 54.840 0.094 0.000 0.807 223 L CB 2.046 44.202 42.059 0.160 0.000 1.237 223 L HN 0.947 nan 8.230 nan 0.000 0.442 224 A N 1.568 124.348 122.820 -0.066 0.000 3.409 224 A HA 0.627 4.948 4.320 0.001 0.000 0.282 224 A C 0.297 177.782 177.584 -0.164 0.000 1.064 224 A CA 0.158 52.103 52.037 -0.154 0.000 0.889 224 A CB 0.126 18.838 19.000 -0.480 0.000 1.251 224 A HN 1.027 nan 8.150 nan 0.000 0.538 225 G N 0.890 109.644 108.800 -0.077 0.000 2.588 225 G HA2 -0.266 3.694 3.960 0.001 0.000 0.273 225 G HA3 -0.266 3.694 3.960 0.001 0.000 0.273 225 G C 0.740 175.614 174.900 -0.043 0.000 1.211 225 G CA 0.422 45.490 45.100 -0.054 0.000 0.958 225 G HN 0.432 nan 8.290 nan 0.000 0.543 226 E N 1.562 121.740 120.200 -0.037 0.000 2.299 226 E HA 0.341 4.691 4.350 0.001 0.000 0.193 226 E C 1.713 178.288 176.600 -0.042 0.000 0.998 226 E CA 0.872 57.254 56.400 -0.030 0.000 0.851 226 E CB -0.219 29.473 29.700 -0.013 0.000 0.795 226 E HN 0.991 nan 8.360 nan 0.000 0.492 227 A N 1.927 124.716 122.820 -0.052 0.000 2.425 227 A HA 0.244 4.564 4.320 0.001 0.000 0.249 227 A C 0.432 177.945 177.584 -0.119 0.000 1.084 227 A CA -0.087 51.905 52.037 -0.074 0.000 0.781 227 A CB 0.403 19.373 19.000 -0.050 0.000 1.019 227 A HN -0.055 nan 8.150 nan 0.000 0.490 228 R N 3.460 123.877 120.500 -0.138 0.000 2.467 228 R HA 0.328 4.669 4.340 0.001 0.000 0.299 228 R C -1.620 174.568 176.300 -0.187 0.000 1.120 228 R CA -0.480 55.535 56.100 -0.143 0.000 0.940 228 R CB 0.447 30.676 30.300 -0.119 0.000 1.161 228 R HN 0.630 nan 8.270 nan 0.000 0.506 229 L N 2.928 123.957 121.223 -0.324 0.000 2.334 229 L HA 0.438 4.778 4.340 0.001 0.000 0.277 229 L C 0.842 177.670 176.870 -0.070 0.000 1.075 229 L CA -0.363 54.266 54.840 -0.351 0.000 0.804 229 L CB 1.247 42.879 42.059 -0.713 0.000 1.174 229 L HN 0.411 nan 8.230 nan 0.000 0.438 230 T N 2.225 116.796 114.554 0.028 0.000 2.909 230 T HA 0.583 4.933 4.350 0.001 0.000 0.289 230 T C 0.045 174.880 174.700 0.225 0.000 1.005 230 T CA -0.234 61.953 62.100 0.145 0.000 1.084 230 T CB 1.593 70.526 68.868 0.108 0.000 0.975 230 T HN 0.325 nan 8.240 nan 0.000 0.509 231 V N 2.610 122.676 119.914 0.253 0.000 2.876 231 V HA 0.467 4.587 4.120 0.001 0.000 0.312 231 V C -0.189 176.018 176.094 0.189 0.000 1.085 231 V CA -0.988 61.471 62.300 0.264 0.000 0.945 231 V CB 2.147 34.147 31.823 0.295 0.000 1.017 231 V HN 0.657 nan 8.190 nan 0.000 0.428 232 V N 6.081 126.097 119.914 0.171 0.000 2.408 232 V HA 0.421 4.542 4.120 0.001 0.000 0.267 232 V C -2.225 173.898 176.094 0.048 0.000 1.047 232 V CA -1.879 60.480 62.300 0.100 0.000 0.937 232 V CB 1.524 33.399 31.823 0.086 0.000 0.999 232 V HN 0.835 nan 8.190 nan 0.000 0.472 233 P HA 0.197 nan 4.420 nan 0.000 0.269 233 P C -0.689 176.574 177.300 -0.062 0.000 1.252 233 P CA 0.340 63.442 63.100 0.004 0.000 0.780 233 P CB 0.637 32.347 31.700 0.016 0.000 0.829 234 V N 1.237 121.094 119.914 -0.094 0.000 2.960 234 V HA 0.875 4.996 4.120 0.001 0.000 0.315 234 V C -0.023 175.995 176.094 -0.127 0.000 1.087 234 V CA -0.922 61.265 62.300 -0.188 0.000 0.982 234 V CB 2.023 33.598 31.823 -0.412 0.000 1.039 234 V HN 0.511 nan 8.190 nan 0.000 0.437 235 S N 0.821 116.431 115.700 -0.151 0.000 2.739 235 S HA 0.469 4.940 4.470 0.001 0.000 0.306 235 S C 0.816 175.319 174.600 -0.161 0.000 1.115 235 S CA 0.195 58.331 58.200 -0.107 0.000 0.985 235 S CB 1.637 64.790 63.200 -0.078 0.000 1.133 235 S HN 1.017 nan 8.310 nan 0.000 0.541 236 E N 0.336 120.471 120.200 -0.108 0.000 2.085 236 E HA -0.199 4.151 4.350 0.001 0.000 0.194 236 E C 1.374 177.892 176.600 -0.137 0.000 0.994 236 E CA 1.470 57.794 56.400 -0.126 0.000 0.801 236 E CB -0.104 29.578 29.700 -0.029 0.000 0.743 236 E HN 0.684 nan 8.360 nan 0.000 0.453 237 E N 0.584 120.727 120.200 -0.095 0.000 2.106 237 E HA -0.178 4.173 4.350 0.001 0.000 0.192 237 E C 1.933 178.474 176.600 -0.099 0.000 0.984 237 E CA 0.929 57.282 56.400 -0.079 0.000 0.806 237 E CB -0.161 29.507 29.700 -0.053 0.000 0.750 237 E HN 0.447 nan 8.360 nan 0.000 0.458 238 E N 0.428 120.551 120.200 -0.129 0.000 2.106 238 E HA -0.105 4.246 4.350 0.001 0.000 0.192 238 E C 2.185 178.683 176.600 -0.171 0.000 0.984 238 E CA 0.810 57.124 56.400 -0.142 0.000 0.806 238 E CB 0.104 29.700 29.700 -0.173 0.000 0.750 238 E HN 0.005 nan 8.360 nan 0.000 0.458 239 V N 1.090 120.846 119.914 -0.263 0.000 2.307 239 V HA -0.252 3.868 4.120 0.001 0.000 0.245 239 V C 2.423 178.419 176.094 -0.163 0.000 1.045 239 V CA 1.812 63.928 62.300 -0.306 0.000 1.024 239 V CB -0.448 30.939 31.823 -0.727 0.000 0.651 239 V HN 0.212 nan 8.190 nan 0.000 0.449 240 R N 0.193 120.605 120.500 -0.146 0.000 2.082 240 R HA -0.230 4.110 4.340 0.001 0.000 0.234 240 R C 2.334 178.611 176.300 -0.038 0.000 1.136 240 R CA 2.332 58.384 56.100 -0.081 0.000 0.935 240 R CB -0.325 29.937 30.300 -0.063 0.000 0.842 240 R HN 0.632 nan 8.270 nan 0.000 0.430 241 E N -0.015 120.163 120.200 -0.037 0.000 2.070 241 E HA -0.248 4.103 4.350 0.001 0.000 0.197 241 E C 1.999 178.608 176.600 0.015 0.000 1.004 241 E CA 1.491 57.883 56.400 -0.013 0.000 0.805 241 E CB -0.251 29.437 29.700 -0.020 0.000 0.744 241 E HN 0.509 nan 8.360 nan 0.000 0.451 242 A N 1.165 124.004 122.820 0.032 0.000 1.917 242 A HA -0.207 4.113 4.320 0.001 0.000 0.219 242 A C 2.227 179.867 177.584 0.093 0.000 1.182 242 A CA 1.347 53.439 52.037 0.093 0.000 0.633 242 A CB -0.729 18.401 19.000 0.217 0.000 0.819 242 A HN 0.147 nan 8.150 nan 0.000 0.448 243 L N -0.745 120.522 121.223 0.073 0.000 2.017 243 L HA -0.166 4.175 4.340 0.001 0.000 0.208 243 L C 2.570 179.545 176.870 0.175 0.000 1.073 243 L CA 1.180 56.093 54.840 0.122 0.000 0.745 243 L CB -0.635 41.422 42.059 -0.004 0.000 0.894 243 L HN 0.255 nan 8.230 nan 0.000 0.432 244 V N -0.221 119.740 119.914 0.079 0.000 2.255 244 V HA -0.334 3.786 4.120 0.001 0.000 0.247 244 V C 2.638 178.752 176.094 0.033 0.000 1.051 244 V CA 1.865 64.195 62.300 0.049 0.000 1.018 244 V CB -0.637 31.195 31.823 0.015 0.000 0.641 244 V HN 0.391 nan 8.190 nan 0.000 0.445 245 R N -0.088 120.431 120.500 0.032 0.000 2.117 245 R HA -0.163 4.177 4.340 0.001 0.000 0.243 245 R C 2.341 178.642 176.300 0.001 0.000 1.143 245 R CA 1.829 57.937 56.100 0.014 0.000 0.968 245 R CB -0.353 29.959 30.300 0.020 0.000 0.863 245 R HN 0.450 nan 8.270 nan 0.000 0.444 246 S N -1.313 114.406 115.700 0.032 0.000 2.607 246 S HA 0.093 4.563 4.470 0.001 0.000 0.224 246 S C 0.883 175.382 174.600 -0.168 0.000 0.969 246 S CA 0.775 58.965 58.200 -0.016 0.000 0.927 246 S CB 0.945 64.206 63.200 0.102 0.000 0.772 246 S HN 0.695 nan 8.310 nan 0.000 0.533 247 G N 0.367 109.086 108.800 -0.135 0.000 2.135 247 G HA2 -0.213 3.748 3.960 0.001 0.000 0.183 247 G HA3 -0.213 3.748 3.960 0.001 0.000 0.183 247 G C -0.340 174.390 174.900 -0.283 0.000 1.004 247 G CA -0.582 44.391 45.100 -0.211 0.000 0.677 247 G HN 0.433 nan 8.290 nan 0.000 0.512 248 Y N 0.196 120.463 120.300 -0.055 0.000 2.361 248 Y HA 0.594 5.144 4.550 0.001 0.000 0.332 248 Y C 0.742 176.595 175.900 -0.078 0.000 1.101 248 Y CA -0.793 57.267 58.100 -0.068 0.000 1.137 248 Y CB 1.331 39.754 38.460 -0.062 0.000 1.207 248 Y HN 0.094 nan 8.280 nan 0.000 0.463 249 K N 2.363 122.808 120.400 0.075 0.000 2.258 249 K HA 0.423 4.743 4.320 0.001 0.000 0.284 249 K C -1.284 175.283 176.600 -0.054 0.000 1.051 249 K CA -0.425 55.854 56.287 -0.013 0.000 0.923 249 K CB 0.633 33.096 32.500 -0.062 0.000 1.046 249 K HN 0.521 nan 8.250 nan 0.000 0.474 250 V N 7.081 126.953 119.914 -0.070 0.000 2.387 250 V HA 0.094 4.214 4.120 0.001 0.000 0.260 250 V C 1.301 177.282 176.094 -0.189 0.000 1.054 250 V CA -0.343 61.889 62.300 -0.112 0.000 0.967 250 V CB 0.666 32.449 31.823 -0.067 0.000 1.036 250 V HN 0.794 nan 8.190 nan 0.000 0.481 251 R N 2.490 122.776 120.500 -0.357 0.000 2.093 251 R HA 0.139 4.480 4.340 0.001 0.000 0.224 251 R C 0.243 176.392 176.300 -0.251 0.000 1.101 251 R CA 0.561 56.334 56.100 -0.544 0.000 0.979 251 R CB 0.063 29.474 30.300 -1.482 0.000 0.877 251 R HN 0.782 nan 8.270 nan 0.000 0.441 252 D N -1.173 119.190 120.400 -0.061 0.000 2.717 252 D HA 0.372 5.013 4.640 0.001 0.000 0.223 252 D C -2.035 174.366 176.300 0.169 0.000 1.240 252 D CA -0.576 53.514 54.000 0.149 0.000 0.801 252 D CB 1.338 42.377 40.800 0.397 0.000 1.556 252 D HN -0.152 nan 8.370 nan 0.000 0.462 253 L N 2.708 124.047 121.223 0.194 0.000 2.661 253 L HA 0.564 4.905 4.340 0.001 0.000 0.263 253 L C -1.646 175.386 176.870 0.270 0.000 0.956 253 L CA -0.076 54.888 54.840 0.206 0.000 0.918 253 L CB 1.388 43.502 42.059 0.092 0.000 1.280 253 L HN 0.519 nan 8.230 nan 0.000 0.416 254 R N 2.415 123.164 120.500 0.416 0.000 2.854 254 R HA 0.891 5.232 4.340 0.001 0.000 0.271 254 R C -0.995 175.649 176.300 0.573 0.000 0.994 254 R CA -0.949 55.430 56.100 0.464 0.000 0.945 254 R CB 2.479 33.083 30.300 0.507 0.000 1.194 254 R HN 0.535 nan 8.270 nan 0.000 0.476 255 T N 1.209 116.033 114.554 0.450 0.000 2.861 255 T HA 0.279 4.629 4.350 0.001 0.000 0.287 255 T C -1.733 172.974 174.700 0.011 0.000 1.003 255 T CA -0.550 61.707 62.100 0.262 0.000 0.977 255 T CB 1.022 69.973 68.868 0.138 0.000 0.996 255 T HN 0.416 nan 8.240 nan 0.000 0.448 256 Y N 3.957 123.919 120.300 -0.564 0.000 2.334 256 Y HA 0.608 5.158 4.550 0.001 0.000 0.336 256 Y C -0.586 175.046 175.900 -0.447 0.000 0.960 256 Y CA -1.154 56.410 58.100 -0.893 0.000 1.164 256 Y CB 0.446 37.771 38.460 -1.893 0.000 1.155 256 Y HN 0.553 nan 8.280 nan 0.000 0.478 257 I N 7.208 127.337 120.570 -0.734 0.000 2.441 257 I HA 0.107 4.277 4.170 0.001 0.000 0.287 257 I C -0.036 175.640 176.117 -0.735 0.000 1.049 257 I CA -0.509 60.467 61.300 -0.540 0.000 1.381 257 I CB 1.052 38.841 38.000 -0.352 0.000 1.409 257 I HN 0.639 nan 8.210 nan 0.000 0.523 258 M N 9.847 129.216 119.600 -0.385 0.000 2.220 258 M HA 0.276 4.756 4.480 0.001 0.000 0.343 258 M C -2.255 173.891 176.300 -0.257 0.000 1.470 258 M CA -1.799 53.343 55.300 -0.262 0.000 1.161 258 M CB -0.020 32.504 32.600 -0.127 0.000 1.737 258 M HN 0.186 nan 8.290 nan 0.000 0.464 259 P HA 0.134 nan 4.420 nan 0.000 0.270 259 P C -0.054 177.127 177.300 -0.198 0.000 1.223 259 P CA -0.061 62.908 63.100 -0.218 0.000 0.785 259 P CB 0.403 31.970 31.700 -0.222 0.000 0.923 260 A N 2.439 125.206 122.820 -0.088 0.000 1.892 260 A HA -0.269 4.052 4.320 0.001 0.000 0.218 260 A C 1.905 179.458 177.584 -0.053 0.000 1.188 260 A CA 2.418 54.425 52.037 -0.050 0.000 0.631 260 A CB -2.145 16.858 19.000 0.005 0.000 0.822 260 A HN 0.854 nan 8.150 nan 0.000 0.447 261 H N -1.485 117.566 119.070 -0.032 0.000 2.543 261 H HA 0.184 4.740 4.556 0.001 0.000 0.286 261 H C 1.226 176.534 175.328 -0.033 0.000 1.037 261 H CA 1.215 57.246 56.048 -0.028 0.000 1.250 261 H CB -0.351 29.397 29.762 -0.023 0.000 1.373 261 H HN 0.392 nan 8.280 nan 0.000 0.580 262 L N 0.348 121.312 121.223 -0.432 0.000 2.607 262 L HA 0.144 4.484 4.340 0.001 0.000 0.228 262 L C 0.147 176.911 176.870 -0.176 0.000 1.123 262 L CA 0.038 54.706 54.840 -0.287 0.000 0.890 262 L CB 0.093 41.962 42.059 -0.316 0.000 1.103 262 L HN 0.343 nan 8.230 nan 0.000 0.468 263 Q N 0.586 120.302 119.800 -0.140 0.000 2.423 263 Q HA 0.082 4.422 4.340 0.001 0.000 0.235 263 Q C 0.884 176.840 176.000 -0.072 0.000 1.100 263 Q CA -0.087 55.651 55.803 -0.107 0.000 0.908 263 Q CB 0.679 29.366 28.738 -0.085 0.000 1.312 263 Q HN 0.190 nan 8.270 nan 0.000 0.497 264 T N -2.168 112.338 114.554 -0.079 0.000 3.054 264 T HA 0.289 4.640 4.350 0.001 0.000 0.255 264 T C 1.261 175.958 174.700 -0.005 0.000 1.035 264 T CA 0.223 62.297 62.100 -0.043 0.000 0.941 264 T CB 0.549 69.381 68.868 -0.060 0.000 1.026 264 T HN 0.727 nan 8.240 nan 0.000 0.533 265 G N 1.431 110.237 108.800 0.011 0.000 2.176 265 G HA2 -0.323 3.637 3.960 0.001 0.000 0.253 265 G HA3 -0.323 3.637 3.960 0.001 0.000 0.253 265 G C 0.899 175.899 174.900 0.168 0.000 0.979 265 G CA 0.490 45.660 45.100 0.115 0.000 0.641 265 G HN 1.291 nan 8.290 nan 0.000 0.530 266 V N -1.626 118.315 119.914 0.046 0.000 3.541 266 V HA 0.511 4.632 4.120 0.001 0.000 0.267 266 V C 0.465 176.549 176.094 -0.018 0.000 1.213 266 V CA 1.529 63.875 62.300 0.077 0.000 1.149 266 V CB -0.360 31.457 31.823 -0.010 0.000 0.822 266 V HN 0.909 nan 8.190 nan 0.000 0.462 267 D N -0.628 119.540 120.400 -0.386 0.000 3.010 267 D HA 0.221 4.862 4.640 0.001 0.000 0.353 267 D C -0.707 174.922 176.300 -1.117 0.000 1.415 267 D CA 0.281 53.670 54.000 -1.018 0.000 0.864 267 D CB -0.046 40.489 40.800 -0.442 0.000 1.445 267 D HN 0.139 nan 8.370 nan 0.000 0.516 268 D N -0.322 119.454 120.400 -1.040 0.000 2.673 268 D HA 0.157 4.798 4.640 0.001 0.000 0.278 268 D C -0.057 176.057 176.300 -0.310 0.000 1.393 268 D CA -0.354 53.309 54.000 -0.561 0.000 0.805 268 D CB -0.170 40.346 40.800 -0.473 0.000 1.110 268 D HN 0.323 nan 8.370 nan 0.000 0.476 269 V N 1.313 121.060 119.914 -0.277 0.000 2.720 269 V HA -0.012 4.108 4.120 0.001 0.000 0.307 269 V C 0.891 176.921 176.094 -0.107 0.000 1.071 269 V CA 0.508 62.721 62.300 -0.145 0.000 1.199 269 V CB 0.936 32.687 31.823 -0.120 0.000 0.900 269 V HN 0.064 nan 8.190 nan 0.000 0.494 270 K N 4.912 125.274 120.400 -0.063 0.000 2.348 270 K HA 0.374 4.694 4.320 0.001 0.000 0.194 270 K C 0.509 177.069 176.600 -0.067 0.000 1.052 270 K CA 0.957 57.205 56.287 -0.065 0.000 1.004 270 K CB 0.810 33.281 32.500 -0.048 0.000 0.873 270 K HN 0.900 nan 8.250 nan 0.000 0.523 271 G N -0.075 108.711 108.800 -0.024 0.000 2.559 271 G HA2 0.461 4.422 3.960 0.001 0.000 0.291 271 G HA3 0.461 4.422 3.960 0.001 0.000 0.291 271 G C -1.719 173.220 174.900 0.065 0.000 1.424 271 G CA -0.522 44.567 45.100 -0.018 0.000 0.786 271 G HN -0.154 nan 8.290 nan 0.000 0.485 272 V N 0.436 120.383 119.914 0.056 0.000 2.656 272 V HA 0.741 4.862 4.120 0.001 0.000 0.307 272 V C -0.745 175.418 176.094 0.115 0.000 1.051 272 V CA -0.705 61.638 62.300 0.072 0.000 0.893 272 V CB 1.410 33.276 31.823 0.072 0.000 0.999 272 V HN 0.886 nan 8.190 nan 0.000 0.426 273 F N 3.249 123.302 119.950 0.172 0.000 2.507 273 F HA 0.877 5.405 4.527 0.001 0.000 0.327 273 F C -1.230 174.819 175.800 0.416 0.000 1.068 273 F CA -1.676 56.488 58.000 0.273 0.000 0.965 273 F CB 1.490 40.571 39.000 0.134 0.000 1.192 273 F HN 0.397 nan 8.300 nan 0.000 0.476 274 F N 2.295 122.576 119.950 0.551 0.000 2.518 274 F HA 0.826 5.353 4.527 0.001 0.000 0.323 274 F C -1.288 174.711 175.800 0.332 0.000 1.129 274 F CA -0.933 57.240 58.000 0.289 0.000 0.920 274 F CB 1.447 40.487 39.000 0.067 0.000 1.160 274 F HN 0.945 nan 8.300 nan 0.000 0.440 275 A N 5.310 127.855 122.820 -0.459 0.000 2.371 275 A HA 0.601 4.922 4.320 0.001 0.000 0.311 275 A C -2.396 174.838 177.584 -0.584 0.000 1.068 275 A CA -0.466 51.371 52.037 -0.333 0.000 0.744 275 A CB 0.744 19.706 19.000 -0.063 0.000 1.239 275 A HN 0.841 nan 8.150 nan 0.000 0.435 276 W N 3.202 124.224 121.300 -0.463 0.000 2.318 276 W HA 0.693 5.353 4.660 0.001 0.000 0.315 276 W C -0.596 175.827 176.519 -0.161 0.000 1.033 276 W CA -1.251 55.913 57.345 -0.301 0.000 1.275 276 W CB 0.951 30.352 29.460 -0.098 0.000 1.250 276 W HN 0.959 nan 8.180 nan 0.000 0.421 277 A N 5.098 127.950 122.820 0.054 0.000 2.374 277 A HA 0.694 5.014 4.320 0.001 0.000 0.317 277 A C -1.359 176.264 177.584 0.066 0.000 1.094 277 A CA -0.745 51.218 52.037 -0.123 0.000 0.765 277 A CB 1.887 20.632 19.000 -0.424 0.000 1.268 277 A HN 0.606 nan 8.150 nan 0.000 0.438 278 Q N 1.240 121.089 119.800 0.080 0.000 2.325 278 Q HA 0.367 4.708 4.340 0.001 0.000 0.270 278 Q C -0.684 175.405 176.000 0.149 0.000 1.020 278 Q CA -0.600 55.237 55.803 0.056 0.000 0.785 278 Q CB 1.240 29.904 28.738 -0.123 0.000 1.259 278 Q HN 0.700 nan 8.270 nan 0.000 0.452 279 K N 2.882 123.342 120.400 0.100 0.000 2.436 279 K HA 0.198 4.519 4.320 0.001 0.000 0.282 279 K C -0.919 175.596 176.600 -0.141 0.000 1.044 279 K CA -0.063 56.128 56.287 -0.160 0.000 1.028 279 K CB 0.624 33.008 32.500 -0.192 0.000 0.919 279 K HN 0.454 nan 8.250 nan 0.000 0.474 280 V N 0.000 119.821 119.914 -0.156 0.000 2.409 280 V HA 0.000 4.121 4.120 0.001 0.000 0.244 280 V CA 0.000 62.235 62.300 -0.108 0.000 1.235 280 V CB 0.000 31.776 31.823 -0.078 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556