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 2xg0_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGVTID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 K N 2.016 122.416 120.400 0.001 0.000 2.453 2 K HA 0.405 4.725 4.320 -0.000 0.000 0.280 2 K C 0.120 176.712 176.600 -0.013 0.000 1.045 2 K CA 0.098 56.382 56.287 -0.004 0.000 1.059 2 K CB 0.308 32.806 32.500 -0.003 0.000 0.901 2 K HN 0.519 nan 8.250 nan 0.000 0.475 3 V N 0.804 120.706 119.914 -0.020 0.000 2.888 3 V HA 0.544 4.664 4.120 -0.000 0.000 0.309 3 V C -0.289 175.786 176.094 -0.033 0.000 1.114 3 V CA -1.132 61.148 62.300 -0.033 0.000 0.940 3 V CB 1.905 33.696 31.823 -0.054 0.000 1.021 3 V HN 0.552 nan 8.190 nan 0.000 0.426 4 I N 4.503 125.054 120.570 -0.033 0.000 2.321 4 I HA 0.419 4.589 4.170 -0.000 0.000 0.291 4 I C 0.150 176.243 176.117 -0.039 0.000 0.998 4 I CA -0.425 60.857 61.300 -0.029 0.000 1.227 4 I CB 1.511 39.497 38.000 -0.023 0.000 1.368 4 I HN 0.591 nan 8.210 nan 0.000 0.466 5 L N 6.401 127.603 121.223 -0.036 0.000 2.505 5 L HA 0.392 4.732 4.340 -0.000 0.000 0.226 5 L C 0.516 177.365 176.870 -0.035 0.000 1.211 5 L CA -0.012 54.804 54.840 -0.041 0.000 0.828 5 L CB 0.252 42.292 42.059 -0.032 0.000 1.331 5 L HN 0.563 nan 8.230 nan 0.000 0.513 6 L N -1.758 119.444 121.223 -0.036 0.000 3.165 6 L HA 0.253 4.593 4.340 -0.000 0.000 0.222 6 L C -0.481 176.375 176.870 -0.024 0.000 1.797 6 L CA -0.772 54.050 54.840 -0.030 0.000 2.218 6 L CB 0.014 42.050 42.059 -0.038 0.000 2.111 6 L HN 0.279 nan 8.230 nan 0.000 0.620 7 E N 3.691 123.876 120.200 -0.025 0.000 2.351 7 E HA 0.044 4.394 4.350 -0.000 0.000 0.241 7 E C -2.248 174.346 176.600 -0.010 0.000 1.243 7 E CA -1.054 55.337 56.400 -0.016 0.000 0.963 7 E CB -0.769 28.920 29.700 -0.017 0.000 1.042 7 E HN 0.090 nan 8.360 nan 0.000 0.468 8 P HA -0.120 nan 4.420 nan 0.000 0.264 8 P C -0.709 176.600 177.300 0.014 0.000 1.173 8 P CA -0.008 63.093 63.100 0.003 0.000 0.761 8 P CB 0.604 32.306 31.700 0.004 0.000 0.794 9 L N 1.822 123.059 121.223 0.023 0.000 2.445 9 L HA 0.387 4.727 4.340 -0.000 0.000 0.262 9 L C -0.128 176.771 176.870 0.048 0.000 0.974 9 L CA -1.071 53.794 54.840 0.043 0.000 0.822 9 L CB 1.627 43.725 42.059 0.066 0.000 1.339 9 L HN 0.293 nan 8.230 nan 0.000 0.409 10 E N 2.738 122.967 120.200 0.048 0.000 2.565 10 E HA -0.147 4.203 4.350 -0.000 0.000 0.268 10 E C 0.736 177.371 176.600 0.058 0.000 1.000 10 E CA 1.512 57.939 56.400 0.045 0.000 0.964 10 E CB 0.278 30.002 29.700 0.040 0.000 0.955 10 E HN 0.771 nan 8.360 nan 0.000 0.459 11 N N 1.266 119.995 118.700 0.048 0.000 2.946 11 N HA -0.227 4.513 4.740 -0.000 0.000 0.207 11 N C -1.196 174.348 175.510 0.057 0.000 0.906 11 N CA 1.716 54.799 53.050 0.056 0.000 1.035 11 N CB -1.119 37.414 38.487 0.077 0.000 0.998 11 N HN 0.350 nan 8.380 nan 0.000 0.595 12 L N 0.195 121.448 121.223 0.049 0.000 2.410 12 L HA 0.683 5.023 4.340 -0.000 0.000 0.270 12 L C 1.444 178.326 176.870 0.021 0.000 0.983 12 L CA -0.808 54.053 54.840 0.034 0.000 0.822 12 L CB 1.785 43.862 42.059 0.029 0.000 1.285 12 L HN 0.156 nan 8.230 nan 0.000 0.409 13 G N 1.160 109.969 108.800 0.014 0.000 2.714 13 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.278 13 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.278 13 G C -0.211 174.692 174.900 0.006 0.000 1.288 13 G CA -0.238 44.868 45.100 0.010 0.000 1.027 13 G HN 0.671 nan 8.290 nan 0.000 0.607 14 D N -1.515 118.887 120.400 0.004 0.000 2.360 14 D HA 0.154 4.794 4.640 -0.000 0.000 0.242 14 D C 1.063 177.362 176.300 -0.002 0.000 1.184 14 D CA -0.381 53.621 54.000 0.002 0.000 0.930 14 D CB 1.506 42.307 40.800 0.002 0.000 1.161 14 D HN 0.142 nan 8.370 nan 0.000 0.447 15 V N 1.722 121.633 119.914 -0.004 0.000 3.233 15 V HA 0.057 4.177 4.120 -0.000 0.000 0.290 15 V C 1.170 177.259 176.094 -0.009 0.000 1.275 15 V CA 1.286 63.581 62.300 -0.009 0.000 1.375 15 V CB 0.232 32.050 31.823 -0.008 0.000 0.980 15 V HN 0.913 nan 8.190 nan 0.000 0.521 16 G N 3.888 112.680 108.800 -0.012 0.000 2.371 16 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.299 16 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.299 16 G C -0.100 174.795 174.900 -0.009 0.000 1.014 16 G CA 1.032 46.125 45.100 -0.011 0.000 1.097 16 G HN 1.365 nan 8.290 nan 0.000 0.512 17 Q N -1.039 118.754 119.800 -0.011 0.000 2.375 17 Q HA 0.566 4.905 4.340 -0.000 0.000 0.271 17 Q C 0.448 176.441 176.000 -0.010 0.000 1.074 17 Q CA -0.739 55.059 55.803 -0.008 0.000 0.808 17 Q CB 2.281 31.016 28.738 -0.005 0.000 1.327 17 Q HN 0.766 nan 8.270 nan 0.000 0.441 18 V N 1.832 121.742 119.914 -0.007 0.000 2.008 18 V HA 0.317 4.437 4.120 -0.000 0.000 0.262 18 V C 0.016 176.107 176.094 -0.005 0.000 1.580 18 V CA -0.455 61.840 62.300 -0.007 0.000 1.515 18 V CB 0.014 31.834 31.823 -0.004 0.000 1.474 18 V HN 0.424 nan 8.190 nan 0.000 0.504 19 V N 3.235 123.144 119.914 -0.008 0.000 2.743 19 V HA 0.528 4.648 4.120 -0.000 0.000 0.301 19 V C -0.050 176.042 176.094 -0.003 0.000 1.057 19 V CA -0.159 62.139 62.300 -0.003 0.000 1.006 19 V CB 2.003 33.825 31.823 -0.003 0.000 1.024 19 V HN 0.981 nan 8.190 nan 0.000 0.473 20 D N 3.422 123.828 120.400 0.009 0.000 2.193 20 D HA 0.610 5.250 4.640 -0.000 0.000 0.249 20 D C -0.132 176.187 176.300 0.033 0.000 1.034 20 D CA 0.085 54.095 54.000 0.016 0.000 0.902 20 D CB 1.877 42.688 40.800 0.020 0.000 1.182 20 D HN 0.553 nan 8.370 nan 0.000 0.436 21 V N 0.011 119.949 119.914 0.040 0.000 3.703 21 V HA 0.694 4.814 4.120 -0.000 0.000 0.306 21 V C -1.079 175.078 176.094 0.106 0.000 1.407 21 V CA -0.922 61.433 62.300 0.091 0.000 0.974 21 V CB 0.772 32.629 31.823 0.055 0.000 1.188 21 V HN 0.331 nan 8.190 nan 0.000 0.477 22 K N 1.175 121.677 120.400 0.170 0.000 2.274 22 K HA 0.684 5.004 4.320 -0.000 0.000 0.262 22 K C -2.258 174.421 176.600 0.132 0.000 0.961 22 K CA -2.505 53.862 56.287 0.134 0.000 0.833 22 K CB 1.708 34.288 32.500 0.133 0.000 1.102 22 K HN 0.388 nan 8.250 nan 0.000 0.436 23 P HA -0.258 nan 4.420 nan 0.000 0.219 23 P C 0.950 178.303 177.300 0.088 0.000 1.158 23 P CA 1.686 64.826 63.100 0.066 0.000 0.895 23 P CB 0.300 32.027 31.700 0.046 0.000 0.792 24 G N -1.790 107.068 108.800 0.098 0.000 2.421 24 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.216 24 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.216 24 G C 1.565 176.578 174.900 0.189 0.000 1.171 24 G CA 0.682 45.847 45.100 0.107 0.000 0.775 24 G HN 0.294 nan 8.290 nan 0.000 0.543 25 Y N 1.574 121.898 120.300 0.041 0.000 2.069 25 Y HA -0.246 4.304 4.550 -0.000 0.000 0.278 25 Y C 3.065 179.034 175.900 0.114 0.000 1.175 25 Y CA 1.274 59.415 58.100 0.068 0.000 1.134 25 Y CB -0.035 38.455 38.460 0.049 0.000 0.965 25 Y HN 0.310 nan 8.280 nan 0.000 0.498 26 A N 0.625 123.526 122.820 0.134 0.000 1.854 26 A HA -0.171 4.149 4.320 -0.000 0.000 0.214 26 A C 2.143 179.752 177.584 0.042 0.000 1.192 26 A CA 1.570 53.605 52.037 -0.004 0.000 0.611 26 A CB -0.673 18.311 19.000 -0.026 0.000 0.832 26 A HN 0.488 nan 8.150 nan 0.000 0.442 27 R N -0.341 120.197 120.500 0.063 0.000 2.120 27 R HA -0.051 4.289 4.340 -0.000 0.000 0.234 27 R C 0.794 177.137 176.300 0.071 0.000 1.123 27 R CA 1.368 57.499 56.100 0.052 0.000 0.975 27 R CB -0.199 30.129 30.300 0.047 0.000 0.866 27 R HN 0.480 nan 8.270 nan 0.000 0.446 28 N N -1.332 117.442 118.700 0.123 0.000 2.205 28 N HA -0.014 4.726 4.740 -0.000 0.000 0.201 28 N C 0.233 175.883 175.510 0.235 0.000 1.128 28 N CA 0.450 53.586 53.050 0.142 0.000 0.867 28 N CB 0.666 39.228 38.487 0.126 0.000 0.996 28 N HN 0.204 nan 8.380 nan 0.000 0.503 29 Y N 0.571 120.924 120.300 0.089 0.000 3.266 29 Y HA 0.292 4.842 4.550 -0.000 0.000 0.189 29 Y C 1.779 177.694 175.900 0.026 0.000 0.895 29 Y CA -0.023 58.138 58.100 0.100 0.000 1.706 29 Y CB -0.409 38.204 38.460 0.255 0.000 1.449 29 Y HN -0.276 nan 8.280 nan 0.000 0.391 30 L N 0.335 121.509 121.223 -0.081 0.000 1.925 30 L HA -0.305 4.035 4.340 -0.000 0.000 0.232 30 L C 2.233 178.995 176.870 -0.179 0.000 1.089 30 L CA 1.809 56.507 54.840 -0.237 0.000 0.806 30 L CB -1.314 40.608 42.059 -0.227 0.000 0.899 30 L HN 0.265 nan 8.230 nan 0.000 0.435 31 L N -0.299 120.861 121.223 -0.105 0.000 2.058 31 L HA -0.245 4.095 4.340 -0.000 0.000 0.226 31 L C -0.111 176.715 176.870 -0.074 0.000 1.089 31 L CA 2.474 57.269 54.840 -0.075 0.000 0.799 31 L CB -2.292 39.743 42.059 -0.041 0.000 0.900 31 L HN 0.227 nan 8.230 nan 0.000 0.442 32 P HA -0.190 nan 4.420 nan 0.000 0.215 32 P C 1.309 178.558 177.300 -0.085 0.000 1.163 32 P CA 1.591 64.659 63.100 -0.052 0.000 0.894 32 P CB -0.078 31.609 31.700 -0.022 0.000 0.791 33 R N -1.744 118.662 120.500 -0.157 0.000 2.323 33 R HA 0.182 4.522 4.340 -0.000 0.000 0.198 33 R C 1.177 177.395 176.300 -0.138 0.000 0.988 33 R CA 0.736 56.733 56.100 -0.172 0.000 1.041 33 R CB -0.660 29.457 30.300 -0.304 0.000 0.926 33 R HN 0.218 nan 8.270 nan 0.000 0.476 34 G N 1.372 110.100 108.800 -0.120 0.000 2.176 34 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.252 34 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.252 34 G C 0.490 175.329 174.900 -0.102 0.000 1.024 34 G CA -0.060 44.985 45.100 -0.091 0.000 0.755 34 G HN 0.303 nan 8.290 nan 0.000 0.507 35 L N -1.015 120.122 121.223 -0.144 0.000 2.611 35 L HA 0.572 4.912 4.340 -0.000 0.000 0.229 35 L C 1.212 178.015 176.870 -0.112 0.000 1.137 35 L CA 0.913 55.673 54.840 -0.135 0.000 0.901 35 L CB -0.695 41.248 42.059 -0.194 0.000 1.098 35 L HN 0.865 nan 8.230 nan 0.000 0.456 36 A N -0.804 121.955 122.820 -0.103 0.000 2.456 36 A HA 0.691 5.011 4.320 -0.000 0.000 0.294 36 A C -1.415 176.127 177.584 -0.070 0.000 1.057 36 A CA -0.429 51.557 52.037 -0.086 0.000 0.623 36 A CB 1.238 20.174 19.000 -0.108 0.000 1.338 36 A HN -0.211 nan 8.150 nan 0.000 0.464 37 V N -0.427 119.453 119.914 -0.057 0.000 3.206 37 V HA 0.499 4.619 4.120 -0.000 0.000 0.305 37 V C -0.782 175.290 176.094 -0.037 0.000 1.257 37 V CA -0.657 61.617 62.300 -0.043 0.000 1.057 37 V CB 2.013 33.816 31.823 -0.034 0.000 1.075 37 V HN 0.868 nan 8.190 nan 0.000 0.443 38 L N 1.710 122.916 121.223 -0.028 0.000 2.397 38 L HA 0.478 4.818 4.340 -0.000 0.000 0.271 38 L C 1.142 178.002 176.870 -0.017 0.000 1.148 38 L CA 0.021 54.849 54.840 -0.021 0.000 0.825 38 L CB 0.789 42.839 42.059 -0.015 0.000 1.117 38 L HN 0.832 nan 8.230 nan 0.000 0.456 39 A N 1.529 124.340 122.820 -0.015 0.000 2.604 39 A HA 0.114 4.434 4.320 -0.000 0.000 0.248 39 A C 0.848 178.428 177.584 -0.008 0.000 1.466 39 A CA -0.232 51.798 52.037 -0.011 0.000 1.222 39 A CB -1.424 17.570 19.000 -0.009 0.000 0.945 39 A HN 0.755 nan 8.150 nan 0.000 0.600 40 T N -2.481 112.068 114.554 -0.008 0.000 2.853 40 T HA 0.169 4.519 4.350 -0.000 0.000 0.298 40 T C 0.775 175.471 174.700 -0.005 0.000 0.978 40 T CA 0.078 62.174 62.100 -0.006 0.000 1.152 40 T CB 0.645 69.509 68.868 -0.006 0.000 0.914 40 T HN 0.578 nan 8.240 nan 0.000 0.539 41 E N 1.982 122.180 120.200 -0.004 0.000 2.164 41 E HA -0.256 4.094 4.350 -0.000 0.000 0.206 41 E C 2.151 178.748 176.600 -0.004 0.000 1.032 41 E CA 1.590 57.988 56.400 -0.003 0.000 0.832 41 E CB -0.375 29.323 29.700 -0.002 0.000 0.742 41 E HN 0.777 nan 8.360 nan 0.000 0.460 42 S N -0.046 115.652 115.700 -0.004 0.000 2.420 42 S HA -0.171 4.299 4.470 -0.000 0.000 0.237 42 S C 1.424 176.020 174.600 -0.006 0.000 1.023 42 S CA 1.479 59.677 58.200 -0.004 0.000 0.991 42 S CB -0.043 63.154 63.200 -0.005 0.000 0.792 42 S HN 0.251 nan 8.310 nan 0.000 0.488 43 N N 0.071 118.767 118.700 -0.007 0.000 2.564 43 N HA 0.122 4.862 4.740 -0.000 0.000 0.202 43 N C 1.394 176.899 175.510 -0.007 0.000 1.052 43 N CA 0.306 53.351 53.050 -0.008 0.000 0.872 43 N CB -0.897 37.584 38.487 -0.011 0.000 1.303 43 N HN 0.258 nan 8.380 nan 0.000 0.440 44 L N 2.829 124.047 121.223 -0.007 0.000 2.197 44 L HA -0.186 4.154 4.340 -0.000 0.000 0.215 44 L C 2.057 178.924 176.870 -0.005 0.000 1.095 44 L CA 1.826 56.662 54.840 -0.006 0.000 0.764 44 L CB -0.395 41.661 42.059 -0.005 0.000 0.897 44 L HN 0.274 nan 8.230 nan 0.000 0.436 45 K N -1.595 118.803 120.400 -0.004 0.000 2.128 45 K HA 0.161 4.481 4.320 -0.000 0.000 0.202 45 K C 1.772 178.370 176.600 -0.003 0.000 1.050 45 K CA 0.861 57.147 56.287 -0.003 0.000 0.966 45 K CB -0.624 31.875 32.500 -0.003 0.000 0.759 45 K HN 0.137 nan 8.250 nan 0.000 0.454 46 A N 1.166 123.983 122.820 -0.004 0.000 2.248 46 A HA 0.014 4.334 4.320 -0.000 0.000 0.210 46 A C 1.874 179.455 177.584 -0.005 0.000 1.174 46 A CA 0.555 52.589 52.037 -0.004 0.000 0.750 46 A CB -0.471 18.526 19.000 -0.005 0.000 0.780 46 A HN 0.374 nan 8.150 nan 0.000 0.478 47 L N -1.211 120.009 121.223 -0.005 0.000 2.145 47 L HA 0.145 4.485 4.340 -0.000 0.000 0.201 47 L C 1.984 178.852 176.870 -0.003 0.000 1.075 47 L CA 1.617 56.454 54.840 -0.005 0.000 0.773 47 L CB -0.209 41.847 42.059 -0.006 0.000 0.936 47 L HN 0.245 nan 8.230 nan 0.000 0.451 48 E N -0.006 120.193 120.200 -0.002 0.000 2.267 48 E HA -0.147 4.203 4.350 -0.000 0.000 0.197 48 E C 2.087 178.686 176.600 -0.001 0.000 0.998 48 E CA 1.101 57.501 56.400 -0.001 0.000 0.830 48 E CB -0.301 29.399 29.700 -0.001 0.000 0.751 48 E HN 0.578 nan 8.360 nan 0.000 0.491 49 A N 0.202 123.021 122.820 -0.001 0.000 2.066 49 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 49 A C 1.834 179.418 177.584 -0.001 0.000 1.157 49 A CA 0.928 52.964 52.037 -0.001 0.000 0.670 49 A CB -0.120 18.878 19.000 -0.002 0.000 0.804 49 A HN 0.097 nan 8.150 nan 0.000 0.453 50 R N -0.741 119.759 120.500 -0.001 0.000 2.210 50 R HA 0.143 4.483 4.340 -0.000 0.000 0.203 50 R C 1.420 177.720 176.300 0.001 0.000 1.010 50 R CA 0.475 56.575 56.100 -0.001 0.000 1.008 50 R CB -0.102 30.196 30.300 -0.002 0.000 0.923 50 R HN 0.377 nan 8.270 nan 0.000 0.469 51 I N 1.588 122.158 120.570 0.001 0.000 2.244 51 I HA -0.169 4.001 4.170 -0.000 0.000 0.231 51 I C 2.373 178.492 176.117 0.003 0.000 1.065 51 I CA 1.274 62.575 61.300 0.003 0.000 1.358 51 I CB -1.063 36.938 38.000 0.002 0.000 1.130 51 I HN 0.052 nan 8.210 nan 0.000 0.411 52 R N 2.793 123.295 120.500 0.003 0.000 2.140 52 R HA -0.143 4.197 4.340 -0.000 0.000 0.250 52 R C 1.519 177.821 176.300 0.003 0.000 1.150 52 R CA 1.735 57.837 56.100 0.003 0.000 0.966 52 R CB -1.720 28.581 30.300 0.002 0.000 0.869 52 R HN 0.316 nan 8.270 nan 0.000 0.445 53 A N -0.164 122.657 122.820 0.002 0.000 2.916 53 A HA 0.202 4.522 4.320 -0.000 0.000 0.254 53 A C 0.703 178.289 177.584 0.003 0.000 1.544 53 A CA -0.101 51.937 52.037 0.002 0.000 1.224 53 A CB -0.052 18.948 19.000 0.001 0.000 1.012 53 A HN 0.410 nan 8.150 nan 0.000 0.636 54 Q N -2.414 117.388 119.800 0.005 0.000 1.654 54 Q HA 0.086 4.426 4.340 -0.000 0.000 0.164 54 Q C 1.559 177.565 176.000 0.011 0.000 0.649 54 Q CA 1.039 56.846 55.803 0.007 0.000 0.708 54 Q CB -0.449 28.293 28.738 0.007 0.000 1.177 54 Q HN 0.612 nan 8.270 nan 0.000 0.367 55 A N 0.717 123.543 122.820 0.010 0.000 1.956 55 A HA 0.086 4.406 4.320 -0.000 0.000 0.212 55 A C 1.735 179.326 177.584 0.011 0.000 1.188 55 A CA 1.163 53.207 52.037 0.012 0.000 0.675 55 A CB 0.011 19.017 19.000 0.010 0.000 0.845 55 A HN 0.052 nan 8.150 nan 0.000 0.455 56 K N -0.693 119.711 120.400 0.008 0.000 2.387 56 K HA 0.167 4.487 4.320 -0.000 0.000 0.198 56 K C 1.014 177.617 176.600 0.004 0.000 1.022 56 K CA -0.029 56.262 56.287 0.006 0.000 1.128 56 K CB 0.065 32.568 32.500 0.004 0.000 0.853 56 K HN 0.297 nan 8.250 nan 0.000 0.523 57 R N 0.949 121.452 120.500 0.005 0.000 2.748 57 R HA 0.207 4.547 4.340 -0.000 0.000 0.395 57 R C 0.354 176.655 176.300 0.002 0.000 1.128 57 R CA -0.027 56.074 56.100 0.002 0.000 1.042 57 R CB 0.312 30.613 30.300 0.001 0.000 1.392 57 R HN 0.196 nan 8.270 nan 0.000 0.582 58 L N -0.222 121.004 121.223 0.005 0.000 2.817 58 L HA 0.429 4.769 4.340 -0.000 0.000 0.248 58 L C 0.817 177.687 176.870 -0.001 0.000 1.133 58 L CA 0.161 55.006 54.840 0.008 0.000 0.935 58 L CB 0.655 42.729 42.059 0.025 0.000 1.266 58 L HN 0.232 nan 8.230 nan 0.000 0.535 59 A N -0.041 122.777 122.820 -0.003 0.000 2.604 59 A HA 0.088 4.408 4.320 -0.000 0.000 0.248 59 A C 1.010 178.580 177.584 -0.024 0.000 1.466 59 A CA 0.343 52.375 52.037 -0.009 0.000 1.222 59 A CB -0.409 18.589 19.000 -0.003 0.000 0.945 59 A HN 0.354 nan 8.150 nan 0.000 0.600 60 E N -0.611 119.564 120.200 -0.041 0.000 2.564 60 E HA 0.035 4.385 4.350 -0.000 0.000 0.203 60 E C 1.440 177.983 176.600 -0.095 0.000 0.867 60 E CA 0.504 56.873 56.400 -0.051 0.000 1.250 60 E CB -0.104 29.575 29.700 -0.035 0.000 1.215 60 E HN 0.524 nan 8.360 nan 0.000 0.566 61 R N 1.011 121.426 120.500 -0.142 0.000 2.206 61 R HA 0.197 4.537 4.340 -0.000 0.000 0.198 61 R C 2.065 178.003 176.300 -0.603 0.000 0.986 61 R CA 0.643 56.578 56.100 -0.276 0.000 1.029 61 R CB -0.011 30.162 30.300 -0.211 0.000 0.966 61 R HN -0.096 nan 8.270 nan 0.000 0.487 62 K N 0.426 120.604 120.400 -0.371 0.000 2.202 62 K HA 0.227 4.547 4.320 -0.000 0.000 0.201 62 K C 1.014 177.585 176.600 -0.049 0.000 1.051 62 K CA 1.223 57.395 56.287 -0.191 0.000 0.977 62 K CB 0.385 32.968 32.500 0.139 0.000 0.792 62 K HN 0.169 nan 8.250 nan 0.000 0.469 63 A N 0.405 123.195 122.820 -0.049 0.000 2.431 63 A HA 0.181 4.501 4.320 -0.000 0.000 0.239 63 A C 0.805 178.369 177.584 -0.032 0.000 1.230 63 A CA -0.062 51.963 52.037 -0.020 0.000 0.928 63 A CB 0.369 19.366 19.000 -0.004 0.000 1.006 63 A HN 0.179 nan 8.150 nan 0.000 0.520 64 E N -1.543 118.622 120.200 -0.058 0.000 2.603 64 E HA 0.215 4.565 4.350 -0.000 0.000 0.218 64 E C 1.505 178.072 176.600 -0.056 0.000 0.878 64 E CA 0.812 57.184 56.400 -0.047 0.000 1.348 64 E CB -0.029 29.648 29.700 -0.039 0.000 1.318 64 E HN 0.399 nan 8.360 nan 0.000 0.673 65 A N 1.763 124.528 122.820 -0.092 0.000 2.206 65 A HA -0.109 4.211 4.320 -0.000 0.000 0.211 65 A C 1.968 179.526 177.584 -0.044 0.000 1.158 65 A CA 1.140 53.132 52.037 -0.077 0.000 0.761 65 A CB -0.415 18.500 19.000 -0.141 0.000 0.801 65 A HN 0.281 nan 8.150 nan 0.000 0.473 66 E N 0.058 120.232 120.200 -0.042 0.000 2.112 66 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 66 E C 1.627 178.213 176.600 -0.023 0.000 0.979 66 E CA 0.469 56.863 56.400 -0.010 0.000 0.814 66 E CB -0.380 29.322 29.700 0.004 0.000 0.762 66 E HN 0.503 nan 8.360 nan 0.000 0.460 67 R N 0.315 120.796 120.500 -0.032 0.000 2.377 67 R HA -0.022 4.318 4.340 -0.000 0.000 0.207 67 R C 0.646 176.913 176.300 -0.056 0.000 1.075 67 R CA 0.239 56.316 56.100 -0.038 0.000 1.035 67 R CB -0.245 30.035 30.300 -0.033 0.000 0.857 67 R HN 0.175 nan 8.270 nan 0.000 0.475 68 L N 0.713 121.897 121.223 -0.065 0.000 3.035 68 L HA 0.115 4.455 4.340 -0.000 0.000 0.232 68 L C 0.717 177.515 176.870 -0.119 0.000 1.341 68 L CA 0.837 55.610 54.840 -0.112 0.000 1.177 68 L CB -0.214 41.765 42.059 -0.133 0.000 1.555 68 L HN -0.034 nan 8.230 nan 0.000 0.473 69 K N -1.859 118.491 120.400 -0.084 0.000 2.195 69 K HA 0.081 4.401 4.320 -0.000 0.000 0.153 69 K C 0.899 177.466 176.600 -0.055 0.000 1.989 69 K CA 0.252 56.499 56.287 -0.066 0.000 1.067 69 K CB 0.154 32.633 32.500 -0.035 0.000 1.964 69 K HN 0.283 nan 8.250 nan 0.000 0.482 70 E N 0.824 120.991 120.200 -0.054 0.000 2.371 70 E HA 0.035 4.385 4.350 -0.000 0.000 0.194 70 E C 1.649 178.208 176.600 -0.069 0.000 1.012 70 E CA 1.329 57.700 56.400 -0.049 0.000 0.860 70 E CB 0.381 30.058 29.700 -0.039 0.000 0.811 70 E HN 0.546 nan 8.360 nan 0.000 0.502 71 I N -3.765 116.750 120.570 -0.091 0.000 4.398 71 I HA 0.098 4.268 4.170 -0.000 0.000 0.310 71 I C 0.965 176.992 176.117 -0.150 0.000 1.232 71 I CA -0.053 61.166 61.300 -0.135 0.000 1.312 71 I CB 0.391 38.297 38.000 -0.156 0.000 1.347 71 I HN -0.159 nan 8.210 nan 0.000 0.454 72 L N 1.834 122.981 121.223 -0.127 0.000 3.084 72 L HA 0.406 4.746 4.340 -0.000 0.000 0.238 72 L C 0.980 177.791 176.870 -0.097 0.000 1.327 72 L CA 0.109 54.879 54.840 -0.117 0.000 1.094 72 L CB 0.203 42.188 42.059 -0.122 0.000 1.477 72 L HN 0.321 nan 8.230 nan 0.000 0.514 73 E N 1.467 121.620 120.200 -0.078 0.000 2.520 73 E HA -0.040 4.310 4.350 -0.000 0.000 0.201 73 E C 0.885 177.462 176.600 -0.039 0.000 0.894 73 E CA 0.483 56.850 56.400 -0.055 0.000 1.161 73 E CB 0.308 29.980 29.700 -0.047 0.000 1.137 73 E HN 0.418 nan 8.360 nan 0.000 0.510 74 N N 1.039 119.713 118.700 -0.044 0.000 2.758 74 N HA 0.227 4.967 4.740 -0.000 0.000 0.293 74 N C -1.142 174.346 175.510 -0.036 0.000 1.273 74 N CA -0.179 52.851 53.050 -0.033 0.000 1.022 74 N CB 0.549 39.018 38.487 -0.030 0.000 1.334 74 N HN 0.062 nan 8.380 nan 0.000 0.519 75 L N 0.954 122.156 121.223 -0.036 0.000 2.441 75 L HA 0.396 4.736 4.340 -0.000 0.000 0.270 75 L C 0.022 176.887 176.870 -0.010 0.000 0.973 75 L CA -0.463 54.360 54.840 -0.029 0.000 0.842 75 L CB 1.452 43.479 42.059 -0.054 0.000 1.239 75 L HN 0.411 nan 8.230 nan 0.000 0.406 76 T N 1.073 115.628 114.554 0.002 0.000 2.908 76 T HA 0.134 4.484 4.350 -0.000 0.000 0.325 76 T C 0.910 175.620 174.700 0.017 0.000 1.092 76 T CA 0.460 62.567 62.100 0.012 0.000 1.125 76 T CB 0.641 69.519 68.868 0.016 0.000 1.016 76 T HN 0.660 nan 8.240 nan 0.000 0.550 77 L N 2.025 123.261 121.223 0.023 0.000 2.630 77 L HA 0.323 4.663 4.340 -0.000 0.000 0.180 77 L C 0.256 177.142 176.870 0.026 0.000 1.221 77 L CA 0.169 55.023 54.840 0.024 0.000 0.853 77 L CB -0.140 41.936 42.059 0.028 0.000 1.172 77 L HN 1.042 nan 8.230 nan 0.000 0.508 78 T N 2.352 116.926 114.554 0.033 0.000 0.600 78 T HA -0.129 4.221 4.350 -0.000 0.000 0.767 78 T C -0.413 174.303 174.700 0.027 0.000 0.991 78 T CA 0.147 62.267 62.100 0.034 0.000 4.044 78 T CB -0.890 67.994 68.868 0.028 0.000 2.284 78 T HN 0.225 nan 8.240 nan 0.000 0.395 79 I N 6.936 127.525 120.570 0.030 0.000 2.406 79 I HA 0.130 4.300 4.170 -0.000 0.000 0.293 79 I C -0.673 175.454 176.117 0.017 0.000 1.101 79 I CA -2.097 59.216 61.300 0.022 0.000 1.334 79 I CB 0.607 38.622 38.000 0.025 0.000 1.421 79 I HN 0.421 nan 8.210 nan 0.000 0.513 80 P HA -0.025 nan 4.420 nan 0.000 0.269 80 P C -0.040 177.240 177.300 -0.033 0.000 1.376 80 P CA 0.482 63.575 63.100 -0.012 0.000 0.775 80 P CB -0.071 31.620 31.700 -0.014 0.000 1.345 81 V N 2.401 122.306 119.914 -0.015 0.000 2.327 81 V HA 0.149 4.269 4.120 -0.000 0.000 0.272 81 V C 1.506 177.633 176.094 0.056 0.000 1.019 81 V CA -1.005 61.275 62.300 -0.034 0.000 0.814 81 V CB 0.861 32.694 31.823 0.017 0.000 1.040 81 V HN 0.116 nan 8.190 nan 0.000 0.440 82 R N 3.781 124.290 120.500 0.015 0.000 0.918 82 R HA 0.255 4.595 4.340 -0.000 0.000 0.051 82 R C 0.437 176.948 176.300 0.353 0.000 0.418 82 R CA 1.226 57.414 56.100 0.145 0.000 2.138 82 R CB -0.697 29.665 30.300 0.103 0.000 0.465 82 R HN 1.284 nan 8.270 nan 0.000 0.799 83 A N -2.481 120.625 122.820 0.476 0.000 2.332 83 A HA 0.472 4.792 4.320 -0.000 0.000 0.293 83 A C 0.044 177.654 177.584 0.045 0.000 1.014 83 A CA -0.211 51.943 52.037 0.195 0.000 0.566 83 A CB -0.366 18.687 19.000 0.088 0.000 1.483 83 A HN 0.853 nan 8.150 nan 0.000 0.603 84 G N -1.230 107.525 108.800 -0.074 0.000 3.137 84 G HA2 0.434 4.394 3.960 -0.000 0.000 0.163 84 G HA3 0.434 4.394 3.960 -0.000 0.000 0.163 84 G C 0.565 175.460 174.900 -0.008 0.000 1.602 84 G CA 1.042 46.109 45.100 -0.055 0.000 1.067 84 G HN 0.940 nan 8.290 nan 0.000 0.568 85 E N -0.687 119.506 120.200 -0.011 0.000 2.318 85 E HA 0.127 4.477 4.350 -0.000 0.000 0.193 85 E C 0.117 176.723 176.600 0.010 0.000 0.998 85 E CA 1.009 57.412 56.400 0.004 0.000 0.859 85 E CB 0.146 29.846 29.700 0.002 0.000 0.812 85 E HN 0.427 nan 8.360 nan 0.000 0.492 86 T N -1.601 112.955 114.554 0.003 0.000 4.001 86 T HA 0.348 4.698 4.350 -0.000 0.000 0.230 86 T C -0.138 174.565 174.700 0.005 0.000 0.576 86 T CA -0.702 61.407 62.100 0.016 0.000 0.893 86 T CB -0.259 68.623 68.868 0.023 0.000 1.284 86 T HN 0.042 nan 8.240 nan 0.000 0.491 87 K N 1.201 121.599 120.400 -0.004 0.000 2.425 87 K HA 0.178 4.498 4.320 -0.000 0.000 0.135 87 K C -0.049 176.526 176.600 -0.041 0.000 1.602 87 K CA -0.542 55.731 56.287 -0.023 0.000 1.046 87 K CB 0.571 33.044 32.500 -0.045 0.000 1.562 87 K HN 0.613 nan 8.250 nan 0.000 0.415 88 I N 1.393 121.953 120.570 -0.017 0.000 4.339 88 I HA -0.381 3.789 4.170 -0.000 0.000 0.126 88 I C -0.991 175.127 176.117 0.002 0.000 1.079 88 I CA 1.138 62.443 61.300 0.008 0.000 2.696 88 I CB 0.122 38.125 38.000 0.005 0.000 1.592 88 I HN 0.197 nan 8.210 nan 0.000 0.333 89 Y N 6.194 126.489 120.300 -0.009 0.000 2.308 89 Y HA 0.487 5.037 4.550 -0.000 0.000 0.329 89 Y C 1.365 177.256 175.900 -0.015 0.000 1.111 89 Y CA 0.423 58.518 58.100 -0.009 0.000 1.179 89 Y CB 1.369 39.827 38.460 -0.003 0.000 1.201 89 Y HN 0.959 nan 8.280 nan 0.000 0.483 90 G N 1.715 110.657 108.800 0.236 0.000 2.176 90 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.253 90 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.253 90 G C 0.783 175.713 174.900 0.050 0.000 0.979 90 G CA 0.621 45.789 45.100 0.113 0.000 0.641 90 G HN 1.203 nan 8.290 nan 0.000 0.530 91 S N -2.738 112.981 115.700 0.032 0.000 2.868 91 S HA -0.304 4.166 4.470 -0.000 0.000 0.270 91 S C 1.269 175.846 174.600 -0.038 0.000 1.300 91 S CA 1.678 59.872 58.200 -0.010 0.000 1.362 91 S CB -1.449 61.746 63.200 -0.009 0.000 1.685 91 S HN 2.255 nan 8.310 nan 0.000 0.682 92 V N 0.686 120.582 119.914 -0.029 0.000 5.195 92 V HA -0.171 3.949 4.120 -0.000 0.000 0.361 92 V C 0.273 176.323 176.094 -0.072 0.000 0.690 92 V CA 1.725 63.989 62.300 -0.060 0.000 1.388 92 V CB -1.757 29.996 31.823 -0.116 0.000 1.652 92 V HN 0.743 nan 8.190 nan 0.000 0.461 93 T N 2.844 117.373 114.554 -0.041 0.000 2.887 93 T HA 0.712 5.062 4.350 -0.000 0.000 0.292 93 T C 1.196 175.885 174.700 -0.018 0.000 1.087 93 T CA 0.240 62.320 62.100 -0.034 0.000 1.009 93 T CB 1.951 70.806 68.868 -0.021 0.000 1.203 93 T HN 1.078 nan 8.240 nan 0.000 0.518 94 A N 1.364 124.178 122.820 -0.010 0.000 1.954 94 A HA -0.223 4.097 4.320 -0.000 0.000 0.222 94 A C 2.032 179.624 177.584 0.012 0.000 1.199 94 A CA 2.309 54.349 52.037 0.006 0.000 0.657 94 A CB -0.619 18.384 19.000 0.006 0.000 0.823 94 A HN 0.834 nan 8.150 nan 0.000 0.463 95 K N -0.722 119.682 120.400 0.007 0.000 1.991 95 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 95 K C 0.854 177.460 176.600 0.009 0.000 1.045 95 K CA 1.161 57.454 56.287 0.010 0.000 0.937 95 K CB -0.240 32.264 32.500 0.006 0.000 0.720 95 K HN 0.355 nan 8.250 nan 0.000 0.438 96 D N 0.549 120.951 120.400 0.004 0.000 2.387 96 D HA -0.036 4.604 4.640 -0.000 0.000 0.257 96 D C 1.015 177.318 176.300 0.004 0.000 1.198 96 D CA 0.925 54.926 54.000 0.003 0.000 0.945 96 D CB 0.088 40.888 40.800 -0.000 0.000 0.907 96 D HN 0.313 nan 8.370 nan 0.000 0.518 97 I N -1.112 119.464 120.570 0.010 0.000 4.738 97 I HA 0.049 4.219 4.170 -0.000 0.000 0.315 97 I C 1.991 178.124 176.117 0.027 0.000 1.214 97 I CA 0.054 61.364 61.300 0.017 0.000 1.337 97 I CB 0.106 38.117 38.000 0.017 0.000 1.433 97 I HN -0.150 nan 8.210 nan 0.000 0.472 98 A N 1.432 124.272 122.820 0.032 0.000 2.123 98 A HA -0.086 4.234 4.320 -0.000 0.000 0.214 98 A C 2.155 179.758 177.584 0.031 0.000 1.152 98 A CA 1.108 53.170 52.037 0.042 0.000 0.728 98 A CB -0.359 18.671 19.000 0.050 0.000 0.814 98 A HN 0.492 nan 8.150 nan 0.000 0.464 99 E N 1.138 121.351 120.200 0.022 0.000 2.085 99 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 99 E C 1.079 177.689 176.600 0.016 0.000 0.994 99 E CA 1.658 58.068 56.400 0.017 0.000 0.801 99 E CB -0.482 29.224 29.700 0.011 0.000 0.743 99 E HN 0.478 nan 8.360 nan 0.000 0.453 100 A N 0.753 123.583 122.820 0.017 0.000 2.793 100 A HA 0.372 4.692 4.320 -0.000 0.000 0.301 100 A C 1.275 178.869 177.584 0.018 0.000 1.172 100 A CA -0.364 51.683 52.037 0.017 0.000 0.973 100 A CB -0.172 18.837 19.000 0.015 0.000 1.164 100 A HN 0.196 nan 8.150 nan 0.000 0.542 101 L N 0.194 121.428 121.223 0.018 0.000 2.313 101 L HA 0.022 4.362 4.340 -0.000 0.000 0.214 101 L C 2.053 178.923 176.870 -0.001 0.000 1.119 101 L CA 2.591 57.434 54.840 0.006 0.000 0.809 101 L CB -0.035 42.034 42.059 0.016 0.000 0.933 101 L HN 0.483 nan 8.230 nan 0.000 0.449 102 S N -2.648 113.061 115.700 0.014 0.000 2.619 102 S HA 0.063 4.533 4.470 -0.000 0.000 0.238 102 S C 2.026 176.646 174.600 0.035 0.000 1.068 102 S CA -0.145 58.067 58.200 0.021 0.000 0.926 102 S CB -0.389 62.822 63.200 0.018 0.000 0.864 102 S HN 0.359 nan 8.310 nan 0.000 0.493 103 R N 1.693 122.209 120.500 0.026 0.000 2.096 103 R HA -0.202 4.138 4.340 -0.000 0.000 0.240 103 R C 2.417 178.736 176.300 0.031 0.000 1.139 103 R CA 2.023 58.135 56.100 0.021 0.000 0.952 103 R CB -0.608 29.701 30.300 0.014 0.000 0.854 103 R HN 0.619 nan 8.270 nan 0.000 0.436 104 Q N -1.422 118.410 119.800 0.053 0.000 2.290 104 Q HA -0.243 4.097 4.340 -0.000 0.000 0.211 104 Q C 0.352 176.450 176.000 0.164 0.000 0.991 104 Q CA 2.124 57.984 55.803 0.096 0.000 0.893 104 Q CB 0.078 28.880 28.738 0.107 0.000 0.913 104 Q HN 0.492 nan 8.270 nan 0.000 0.428 105 H N -3.493 115.569 119.070 -0.013 0.000 5.308 105 H HA 0.481 5.037 4.556 -0.000 0.000 0.126 105 H C -0.770 174.551 175.328 -0.012 0.000 1.315 105 H CA 0.364 56.404 56.048 -0.013 0.000 0.198 105 H CB 1.485 31.237 29.762 -0.016 0.000 1.678 105 H HN 0.040 nan 8.280 nan 0.000 0.191 106 G N -0.192 108.701 108.800 0.157 0.000 3.411 106 G HA2 0.410 4.370 3.960 -0.000 0.000 0.241 106 G HA3 0.410 4.370 3.960 -0.000 0.000 0.241 106 G C -0.836 174.097 174.900 0.054 0.000 3.906 106 G CA 0.272 45.411 45.100 0.066 0.000 0.435 106 G HN 0.362 nan 8.290 nan 0.000 0.284 107 V N -0.294 119.642 119.914 0.036 0.000 3.079 107 V HA 0.444 4.564 4.120 -0.000 0.000 0.232 107 V C 0.801 176.896 176.094 0.001 0.000 1.594 107 V CA 1.215 63.523 62.300 0.015 0.000 1.153 107 V CB 0.877 32.703 31.823 0.004 0.000 1.049 107 V HN 0.652 nan 8.190 nan 0.000 0.448 108 T N 0.615 115.166 114.554 -0.004 0.000 2.830 108 T HA 0.660 5.010 4.350 -0.000 0.000 0.322 108 T C -1.421 173.275 174.700 -0.006 0.000 1.501 108 T CA -0.134 61.962 62.100 -0.007 0.000 1.036 108 T CB 2.817 71.669 68.868 -0.028 0.000 1.379 108 T HN 0.200 nan 8.240 nan 0.000 0.493 109 I N 0.545 121.125 120.570 0.016 0.000 3.006 109 I HA 0.747 4.917 4.170 -0.000 0.000 0.306 109 I C -1.997 174.171 176.117 0.085 0.000 1.250 109 I CA -0.494 60.825 61.300 0.032 0.000 0.996 109 I CB 2.540 40.559 38.000 0.031 0.000 1.261 109 I HN 0.753 nan 8.210 nan 0.000 0.442 110 D N 4.584 125.055 120.400 0.119 0.000 2.706 110 D HA 0.429 5.069 4.640 -0.000 0.000 0.225 110 D C -2.438 173.950 176.300 0.146 0.000 1.241 110 D CA -0.462 53.649 54.000 0.184 0.000 0.784 110 D CB 3.079 44.139 40.800 0.432 0.000 1.521 110 D HN 0.239 nan 8.370 nan 0.000 0.461 111 P HA 0.174 nan 4.420 nan 0.000 0.214 111 P C 0.649 177.968 177.300 0.033 0.000 1.077 111 P CA 0.349 63.484 63.100 0.058 0.000 0.996 111 P CB 1.246 32.967 31.700 0.035 0.000 0.877 112 K N 0.647 121.048 120.400 0.001 0.000 1.991 112 K HA 0.033 4.353 4.320 -0.000 0.000 0.207 112 K C 1.199 177.758 176.600 -0.068 0.000 1.045 112 K CA 0.759 57.028 56.287 -0.031 0.000 0.937 112 K CB -0.475 31.999 32.500 -0.042 0.000 0.720 112 K HN -0.011 nan 8.250 nan 0.000 0.438 113 R N 1.908 122.310 120.500 -0.163 0.000 3.253 113 R HA 0.005 4.345 4.340 -0.000 0.000 0.319 113 R C -0.729 175.472 176.300 -0.166 0.000 1.047 113 R CA 0.483 56.392 56.100 -0.318 0.000 0.970 113 R CB -0.761 29.021 30.300 -0.863 0.000 1.000 113 R HN 0.205 nan 8.270 nan 0.000 0.423 114 L N 0.827 122.014 121.223 -0.060 0.000 2.614 114 L HA 0.250 4.590 4.340 -0.000 0.000 0.264 114 L C 0.262 177.141 176.870 0.015 0.000 0.940 114 L CA -0.631 54.222 54.840 0.022 0.000 0.903 114 L CB 2.026 44.113 42.059 0.047 0.000 1.306 114 L HN 0.474 nan 8.230 nan 0.000 0.410 115 A N 3.371 126.211 122.820 0.035 0.000 2.150 115 A HA 0.091 4.411 4.320 -0.000 0.000 0.220 115 A C 0.293 177.899 177.584 0.036 0.000 1.356 115 A CA 0.115 52.170 52.037 0.031 0.000 1.145 115 A CB -0.680 18.346 19.000 0.043 0.000 0.826 115 A HN 0.457 nan 8.150 nan 0.000 0.524 116 L N 0.588 121.827 121.223 0.028 0.000 2.404 116 L HA 0.202 4.542 4.340 -0.000 0.000 0.277 116 L C 1.004 177.883 176.870 0.015 0.000 1.184 116 L CA 0.192 55.046 54.840 0.023 0.000 1.013 116 L CB -0.466 41.600 42.059 0.011 0.000 1.318 116 L HN 0.551 nan 8.230 nan 0.000 0.435 117 E N 2.601 122.815 120.200 0.023 0.000 2.005 117 E HA -0.191 4.159 4.350 -0.000 0.000 0.198 117 E C 0.309 176.915 176.600 0.011 0.000 1.010 117 E CA 1.418 57.828 56.400 0.018 0.000 0.825 117 E CB 0.120 29.836 29.700 0.026 0.000 0.769 117 E HN 0.508 nan 8.360 nan 0.000 0.456 118 K N 0.993 121.400 120.400 0.012 0.000 2.427 118 K HA 0.229 4.549 4.320 -0.000 0.000 0.252 118 K C -2.718 173.875 176.600 -0.012 0.000 0.931 118 K CA -2.296 53.993 56.287 0.003 0.000 0.793 118 K CB 1.669 34.175 32.500 0.010 0.000 1.211 118 K HN -0.195 nan 8.250 nan 0.000 0.426 119 P HA -0.085 nan 4.420 nan 0.000 0.255 119 P C 0.904 178.164 177.300 -0.067 0.000 1.161 119 P CA 0.416 63.489 63.100 -0.044 0.000 0.768 119 P CB 0.261 31.942 31.700 -0.032 0.000 0.746 120 I N 1.937 122.426 120.570 -0.135 0.000 2.121 120 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 120 I C 1.629 177.669 176.117 -0.128 0.000 1.047 120 I CA 1.438 62.603 61.300 -0.226 0.000 1.308 120 I CB -0.476 37.206 38.000 -0.531 0.000 1.015 120 I HN 0.484 nan 8.210 nan 0.000 0.410 121 K N 1.890 122.228 120.400 -0.102 0.000 3.333 121 K HA -0.230 4.090 4.320 -0.000 0.000 0.267 121 K C -0.406 176.175 176.600 -0.033 0.000 0.863 121 K CA 1.045 57.298 56.287 -0.057 0.000 0.646 121 K CB -0.986 31.491 32.500 -0.037 0.000 1.499 121 K HN 0.484 nan 8.250 nan 0.000 0.461 122 E N 0.989 121.169 120.200 -0.033 0.000 2.883 122 E HA 0.034 4.384 4.350 -0.000 0.000 0.355 122 E C -0.517 176.151 176.600 0.113 0.000 0.939 122 E CA -0.558 55.867 56.400 0.043 0.000 0.783 122 E CB 0.547 30.299 29.700 0.087 0.000 1.361 122 E HN 0.120 nan 8.360 nan 0.000 0.413 123 L N 2.094 123.381 121.223 0.107 0.000 2.557 123 L HA 0.263 4.603 4.340 -0.000 0.000 0.308 123 L C 0.919 177.973 176.870 0.306 0.000 1.283 123 L CA 2.689 57.622 54.840 0.156 0.000 0.847 123 L CB -0.230 41.887 42.059 0.096 0.000 1.088 123 L HN 0.870 nan 8.230 nan 0.000 0.537 124 G N 3.449 112.433 108.800 0.306 0.000 2.369 124 G HA2 0.012 3.972 3.960 -0.000 0.000 0.295 124 G HA3 0.012 3.972 3.960 -0.000 0.000 0.295 124 G C -1.188 173.842 174.900 0.216 0.000 1.298 124 G CA -0.704 44.531 45.100 0.225 0.000 0.940 124 G HN 0.467 nan 8.290 nan 0.000 0.536 125 E N 0.724 120.898 120.200 -0.043 0.000 2.267 125 E HA 0.423 4.773 4.350 -0.000 0.000 0.241 125 E C -0.942 175.595 176.600 -0.105 0.000 0.950 125 E CA -0.235 56.166 56.400 0.001 0.000 0.776 125 E CB 0.526 30.207 29.700 -0.032 0.000 1.207 125 E HN 0.356 nan 8.360 nan 0.000 0.436 126 Y N -0.040 120.268 120.300 0.014 0.000 2.320 126 Y HA 0.384 4.934 4.550 -0.000 0.000 0.324 126 Y C 0.745 176.655 175.900 0.015 0.000 1.190 126 Y CA -0.916 57.192 58.100 0.015 0.000 1.215 126 Y CB 1.287 39.757 38.460 0.017 0.000 1.221 126 Y HN -0.026 nan 8.280 nan 0.000 0.486 127 V N 4.718 124.718 119.914 0.143 0.000 2.722 127 V HA 0.140 4.260 4.120 -0.000 0.000 0.260 127 V C -0.479 175.665 176.094 0.084 0.000 0.941 127 V CA -0.592 61.763 62.300 0.092 0.000 0.888 127 V CB 0.310 32.161 31.823 0.046 0.000 1.059 127 V HN 0.611 nan 8.190 nan 0.000 0.486 128 L N 1.904 123.187 121.223 0.099 0.000 2.985 128 L HA 0.724 5.064 4.340 -0.000 0.000 0.201 128 L C 0.939 177.858 176.870 0.082 0.000 1.291 128 L CA 0.312 55.205 54.840 0.087 0.000 1.141 128 L CB 1.302 43.415 42.059 0.091 0.000 2.131 128 L HN 0.572 nan 8.230 nan 0.000 0.538 129 T N -2.366 112.241 114.554 0.089 0.000 2.773 129 T HA 0.515 4.865 4.350 -0.000 0.000 0.278 129 T C -1.102 173.705 174.700 0.177 0.000 1.011 129 T CA -0.226 61.942 62.100 0.113 0.000 1.014 129 T CB 2.318 71.236 68.868 0.084 0.000 1.293 129 T HN 0.410 nan 8.240 nan 0.000 0.554 130 Y N -0.235 120.077 120.300 0.020 0.000 3.175 130 Y HA 0.705 5.255 4.550 -0.000 0.000 0.294 130 Y C -1.206 174.707 175.900 0.023 0.000 1.750 130 Y CA -0.776 57.336 58.100 0.020 0.000 1.054 130 Y CB 1.236 39.708 38.460 0.018 0.000 1.465 130 Y HN 0.380 nan 8.280 nan 0.000 0.535 131 K N -0.154 120.195 120.400 -0.084 0.000 2.556 131 K HA 0.315 4.635 4.320 -0.000 0.000 0.289 131 K C -2.596 174.060 176.600 0.094 0.000 1.040 131 K CA -1.278 54.996 56.287 -0.021 0.000 0.894 131 K CB 1.483 33.897 32.500 -0.143 0.000 1.547 131 K HN 0.358 nan 8.250 nan 0.000 0.417 132 P HA 0.130 nan 4.420 nan 0.000 0.249 132 P C 0.359 177.733 177.300 0.123 0.000 1.177 132 P CA 0.601 63.748 63.100 0.078 0.000 0.879 132 P CB 0.976 32.715 31.700 0.066 0.000 1.083 133 H N 1.892 120.989 119.070 0.044 0.000 1.867 133 H HA 0.210 4.766 4.556 -0.000 0.000 0.245 133 H C -1.626 173.727 175.328 0.042 0.000 1.689 133 H CA 0.256 56.326 56.048 0.037 0.000 1.398 133 H CB -1.537 28.248 29.762 0.040 0.000 1.767 133 H HN -0.066 nan 8.280 nan 0.000 0.577 134 P HA 0.016 nan 4.420 nan 0.000 0.261 134 P C -1.031 176.332 177.300 0.105 0.000 1.203 134 P CA 0.324 63.478 63.100 0.090 0.000 0.767 134 P CB 0.233 31.984 31.700 0.085 0.000 0.785 135 E N 1.785 122.034 120.200 0.082 0.000 2.493 135 E HA 0.090 4.440 4.350 -0.000 0.000 0.255 135 E C -0.005 176.651 176.600 0.094 0.000 0.999 135 E CA 0.272 56.732 56.400 0.100 0.000 0.934 135 E CB 0.126 29.867 29.700 0.069 0.000 0.940 135 E HN 0.072 nan 8.360 nan 0.000 0.473 136 V N 6.603 126.591 119.914 0.123 0.000 2.277 136 V HA 0.330 4.450 4.120 -0.000 0.000 0.269 136 V C -2.339 173.796 176.094 0.069 0.000 1.036 136 V CA -2.487 59.853 62.300 0.067 0.000 0.821 136 V CB 1.041 32.870 31.823 0.010 0.000 1.052 136 V HN 0.544 nan 8.190 nan 0.000 0.462 137 P HA 0.278 nan 4.420 nan 0.000 0.279 137 P C -0.149 177.171 177.300 0.033 0.000 1.318 137 P CA 0.067 63.200 63.100 0.055 0.000 0.819 137 P CB 0.736 32.464 31.700 0.047 0.000 0.927 138 I N 3.812 124.403 120.570 0.034 0.000 2.532 138 I HA 0.096 4.266 4.170 -0.000 0.000 0.292 138 I C 1.401 177.537 176.117 0.032 0.000 1.014 138 I CA -0.653 60.656 61.300 0.015 0.000 1.340 138 I CB 0.949 38.947 38.000 -0.003 0.000 1.422 138 I HN 0.315 nan 8.210 nan 0.000 0.528 139 Q N 6.719 126.533 119.800 0.022 0.000 2.344 139 Q HA 0.389 4.729 4.340 -0.000 0.000 0.253 139 Q C -1.131 174.895 176.000 0.043 0.000 1.050 139 Q CA -0.201 55.622 55.803 0.033 0.000 0.912 139 Q CB 1.373 30.123 28.738 0.020 0.000 1.258 139 Q HN 0.582 nan 8.270 nan 0.000 0.443 140 L N 3.325 124.591 121.223 0.071 0.000 2.307 140 L HA 0.426 4.766 4.340 -0.000 0.000 0.284 140 L C -0.900 176.035 176.870 0.108 0.000 1.023 140 L CA -0.762 54.125 54.840 0.078 0.000 0.810 140 L CB 1.305 43.414 42.059 0.083 0.000 1.231 140 L HN 0.631 nan 8.230 nan 0.000 0.423 141 K N 5.032 125.483 120.400 0.084 0.000 2.419 141 K HA 0.272 4.592 4.320 -0.000 0.000 0.244 141 K C -0.638 176.019 176.600 0.095 0.000 1.045 141 K CA -0.570 55.774 56.287 0.095 0.000 1.004 141 K CB 1.548 34.084 32.500 0.061 0.000 1.376 141 K HN 0.367 nan 8.250 nan 0.000 0.460 142 V N 3.421 123.419 119.914 0.141 0.000 2.220 142 V HA -0.074 4.046 4.120 -0.000 0.000 0.236 142 V C 0.681 176.836 176.094 0.102 0.000 1.314 142 V CA -0.025 62.336 62.300 0.101 0.000 1.349 142 V CB -1.478 30.397 31.823 0.086 0.000 1.428 142 V HN 0.726 nan 8.190 nan 0.000 0.495 143 S N 3.474 119.219 115.700 0.075 0.000 2.596 143 S HA 0.576 5.046 4.470 -0.000 0.000 0.260 143 S C 0.000 174.644 174.600 0.073 0.000 1.336 143 S CA -0.727 57.513 58.200 0.067 0.000 0.993 143 S CB 1.557 64.787 63.200 0.049 0.000 0.923 143 S HN 0.384 nan 8.310 nan 0.000 0.567 144 V N -1.309 118.646 119.914 0.069 0.000 3.177 144 V HA 1.063 5.183 4.120 -0.000 0.000 0.319 144 V C 0.612 176.754 176.094 0.081 0.000 1.125 144 V CA -0.250 62.099 62.300 0.083 0.000 1.029 144 V CB 0.194 32.058 31.823 0.068 0.000 1.119 144 V HN 1.460 nan 8.190 nan 0.000 0.452 145 V N 0.000 119.978 119.914 0.107 0.000 2.409 145 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 145 V CA 0.000 nan 62.300 nan 0.000 1.235 145 V CB 0.000 nan 31.823 nan 0.000 1.184 145 V HN 0.000 nan 8.190 nan 0.000 0.556