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 2wh2_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 KVSVVA 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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 K N 2.294 122.691 120.400 -0.005 0.000 2.297 2 K HA 0.640 4.960 4.320 -0.000 0.000 0.286 2 K C -0.639 175.949 176.600 -0.019 0.000 1.053 2 K CA -0.394 55.886 56.287 -0.011 0.000 0.940 2 K CB 1.527 34.023 32.500 -0.008 0.000 1.019 2 K HN 0.699 nan 8.250 nan 0.000 0.475 3 V N 0.125 120.022 119.914 -0.028 0.000 2.789 3 V HA 0.309 4.429 4.120 -0.000 0.000 0.311 3 V C 1.321 177.393 176.094 -0.036 0.000 1.073 3 V CA -1.025 61.254 62.300 -0.037 0.000 0.921 3 V CB 1.519 33.308 31.823 -0.056 0.000 1.009 3 V HN 0.536 nan 8.190 nan 0.000 0.426 4 I N 2.574 123.124 120.570 -0.033 0.000 2.052 4 I HA 0.024 4.194 4.170 -0.000 0.000 0.235 4 I C 0.827 176.924 176.117 -0.034 0.000 1.046 4 I CA 2.064 63.346 61.300 -0.029 0.000 1.308 4 I CB -0.125 37.859 38.000 -0.027 0.000 1.031 4 I HN 0.938 nan 8.210 nan 0.000 0.395 5 L N -0.602 120.595 121.223 -0.043 0.000 1.797 5 L HA -0.134 4.206 4.340 -0.000 0.000 0.591 5 L C -0.564 176.284 176.870 -0.038 0.000 0.999 5 L CA 0.363 55.175 54.840 -0.046 0.000 1.261 5 L CB -1.042 40.992 42.059 -0.041 0.000 2.063 5 L HN 0.214 nan 8.230 nan 0.000 1.047 6 L N 3.550 124.748 121.223 -0.042 0.000 2.791 6 L HA 0.473 4.813 4.340 -0.000 0.000 0.239 6 L C 0.527 177.379 176.870 -0.031 0.000 1.203 6 L CA -0.020 54.799 54.840 -0.035 0.000 1.002 6 L CB -0.027 42.009 42.059 -0.038 0.000 1.295 6 L HN 0.678 nan 8.230 nan 0.000 0.504 7 E N -0.771 119.412 120.200 -0.028 0.000 2.401 7 E HA 0.275 4.625 4.350 -0.000 0.000 0.283 7 E C -2.732 173.860 176.600 -0.012 0.000 1.053 7 E CA -1.520 54.868 56.400 -0.020 0.000 0.842 7 E CB 2.378 32.063 29.700 -0.024 0.000 1.222 7 E HN -0.185 nan 8.360 nan 0.000 0.429 8 P HA 0.251 nan 4.420 nan 0.000 0.272 8 P C -0.907 176.401 177.300 0.013 0.000 1.240 8 P CA -0.062 63.040 63.100 0.003 0.000 0.791 8 P CB 0.586 32.289 31.700 0.005 0.000 0.978 9 L N 0.435 121.671 121.223 0.022 0.000 2.434 9 L HA 0.307 4.647 4.340 -0.000 0.000 0.260 9 L C 1.490 178.385 176.870 0.042 0.000 0.983 9 L CA -0.759 54.106 54.840 0.041 0.000 0.820 9 L CB 1.943 44.033 42.059 0.052 0.000 1.361 9 L HN 0.266 nan 8.230 nan 0.000 0.410 10 E N 2.610 122.840 120.200 0.050 0.000 2.149 10 E HA -0.300 4.050 4.350 -0.000 0.000 0.215 10 E C 1.139 177.761 176.600 0.038 0.000 1.055 10 E CA 3.145 59.571 56.400 0.042 0.000 0.870 10 E CB 0.075 29.803 29.700 0.047 0.000 0.764 10 E HN 0.826 nan 8.360 nan 0.000 0.463 11 N N -1.491 117.237 118.700 0.048 0.000 2.273 11 N HA 0.158 4.898 4.740 -0.000 0.000 0.192 11 N C 0.059 175.593 175.510 0.040 0.000 1.132 11 N CA -0.060 53.015 53.050 0.043 0.000 0.887 11 N CB 0.212 38.729 38.487 0.049 0.000 1.048 11 N HN 0.094 nan 8.380 nan 0.000 0.490 12 L N 0.611 121.859 121.223 0.042 0.000 2.375 12 L HA 0.540 4.880 4.340 -0.000 0.000 0.268 12 L C 1.203 178.083 176.870 0.016 0.000 1.058 12 L CA -1.266 53.590 54.840 0.027 0.000 0.803 12 L CB 1.008 43.079 42.059 0.021 0.000 1.212 12 L HN 0.200 nan 8.230 nan 0.000 0.451 13 G N 0.481 109.286 108.800 0.008 0.000 2.855 13 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.248 13 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.248 13 G C 0.144 175.045 174.900 0.001 0.000 1.243 13 G CA -0.053 45.049 45.100 0.004 0.000 0.881 13 G HN 0.814 nan 8.290 nan 0.000 0.598 14 D N -1.726 118.674 120.400 0.000 0.000 1.536 14 D HA 0.048 4.688 4.640 -0.000 0.000 0.316 14 D C 0.937 177.232 176.300 -0.007 0.000 1.120 14 D CA 0.804 54.803 54.000 -0.002 0.000 0.929 14 D CB -0.144 40.655 40.800 -0.001 0.000 1.553 14 D HN 0.198 nan 8.370 nan 0.000 0.511 15 V N -2.030 117.879 119.914 -0.008 0.000 3.103 15 V HA 0.538 4.657 4.120 -0.000 0.000 0.318 15 V C 1.363 177.449 176.094 -0.013 0.000 1.114 15 V CA -0.194 62.098 62.300 -0.013 0.000 1.020 15 V CB 0.912 32.727 31.823 -0.013 0.000 1.085 15 V HN 0.801 nan 8.190 nan 0.000 0.446 16 G N 0.871 109.662 108.800 -0.015 0.000 2.413 16 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.259 16 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.259 16 G C 0.416 175.308 174.900 -0.013 0.000 1.003 16 G CA 0.699 45.791 45.100 -0.014 0.000 0.629 16 G HN 0.692 nan 8.290 nan 0.000 0.548 17 Q N 0.614 120.407 119.800 -0.012 0.000 2.281 17 Q HA 0.415 4.755 4.340 -0.000 0.000 0.267 17 Q C 0.211 176.203 176.000 -0.014 0.000 1.053 17 Q CA -0.292 55.505 55.803 -0.010 0.000 0.905 17 Q CB 1.512 30.245 28.738 -0.008 0.000 1.195 17 Q HN 0.228 nan 8.270 nan 0.000 0.398 18 V N 4.442 124.349 119.914 -0.012 0.000 2.470 18 V HA 0.183 4.303 4.120 -0.000 0.000 0.276 18 V C 0.087 176.174 176.094 -0.012 0.000 1.040 18 V CA -0.071 62.221 62.300 -0.014 0.000 1.008 18 V CB 1.148 32.964 31.823 -0.011 0.000 0.990 18 V HN 0.496 nan 8.190 nan 0.000 0.477 19 V N 4.477 124.381 119.914 -0.017 0.000 3.040 19 V HA 0.559 4.679 4.120 -0.000 0.000 0.312 19 V C -0.979 175.107 176.094 -0.014 0.000 1.115 19 V CA -0.702 61.590 62.300 -0.013 0.000 0.998 19 V CB 2.444 34.259 31.823 -0.013 0.000 1.042 19 V HN 0.905 nan 8.190 nan 0.000 0.433 20 D N 3.142 123.541 120.400 -0.003 0.000 2.317 20 D HA 0.489 5.129 4.640 -0.000 0.000 0.234 20 D C -0.442 175.867 176.300 0.014 0.000 1.112 20 D CA 0.140 54.142 54.000 0.004 0.000 0.840 20 D CB 1.509 42.314 40.800 0.010 0.000 1.078 20 D HN 0.628 nan 8.370 nan 0.000 0.486 21 V N 0.860 120.781 119.914 0.010 0.000 3.126 21 V HA 0.577 4.697 4.120 -0.000 0.000 0.314 21 V C -0.040 176.101 176.094 0.078 0.000 1.138 21 V CA -1.130 61.197 62.300 0.044 0.000 1.034 21 V CB 1.768 33.567 31.823 -0.039 0.000 1.075 21 V HN 0.223 nan 8.190 nan 0.000 0.442 22 K N 1.966 122.461 120.400 0.159 0.000 2.447 22 K HA 0.181 4.501 4.320 -0.000 0.000 0.281 22 K C -1.926 174.755 176.600 0.135 0.000 1.031 22 K CA -1.109 55.262 56.287 0.140 0.000 1.019 22 K CB 0.918 33.511 32.500 0.156 0.000 0.918 22 K HN 0.476 nan 8.250 nan 0.000 0.476 23 P HA -0.253 nan 4.420 nan 0.000 0.214 23 P C 1.425 178.783 177.300 0.097 0.000 1.172 23 P CA 1.847 64.988 63.100 0.068 0.000 0.925 23 P CB 0.044 31.772 31.700 0.047 0.000 0.793 24 G N -1.795 107.062 108.800 0.096 0.000 2.550 24 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.222 24 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.222 24 G C 1.594 176.601 174.900 0.180 0.000 1.113 24 G CA 0.918 46.080 45.100 0.103 0.000 0.748 24 G HN 0.335 nan 8.290 nan 0.000 0.585 25 Y N 1.257 121.579 120.300 0.037 0.000 2.133 25 Y HA -0.036 4.514 4.550 -0.000 0.000 0.287 25 Y C 3.044 179.010 175.900 0.111 0.000 1.134 25 Y CA 1.032 59.169 58.100 0.061 0.000 1.133 25 Y CB -0.027 38.459 38.460 0.043 0.000 0.987 25 Y HN 0.300 nan 8.280 nan 0.000 0.502 26 A N 0.640 123.535 122.820 0.125 0.000 1.898 26 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 26 A C 2.238 179.854 177.584 0.054 0.000 1.181 26 A CA 1.406 53.440 52.037 -0.005 0.000 0.620 26 A CB -0.772 18.202 19.000 -0.043 0.000 0.819 26 A HN 0.502 nan 8.150 nan 0.000 0.442 27 R N -0.329 120.218 120.500 0.078 0.000 2.083 27 R HA -0.118 4.222 4.340 -0.000 0.000 0.237 27 R C 0.852 177.202 176.300 0.082 0.000 1.137 27 R CA 1.760 57.899 56.100 0.065 0.000 0.951 27 R CB -0.137 30.199 30.300 0.060 0.000 0.851 27 R HN 0.512 nan 8.270 nan 0.000 0.434 28 N N -1.432 117.347 118.700 0.132 0.000 2.205 28 N HA -0.028 4.712 4.740 -0.000 0.000 0.201 28 N C 0.028 175.680 175.510 0.237 0.000 1.128 28 N CA 0.288 53.424 53.050 0.144 0.000 0.867 28 N CB 0.790 39.350 38.487 0.121 0.000 0.996 28 N HN 0.233 nan 8.380 nan 0.000 0.503 29 Y N 0.768 121.131 120.300 0.104 0.000 3.147 29 Y HA 0.274 4.824 4.550 -0.000 0.000 0.153 29 Y C 1.784 177.716 175.900 0.052 0.000 0.875 29 Y CA -0.067 58.105 58.100 0.119 0.000 1.849 29 Y CB -0.506 38.123 38.460 0.281 0.000 1.322 29 Y HN -0.293 nan 8.280 nan 0.000 0.348 30 L N 0.540 121.728 121.223 -0.058 0.000 1.958 30 L HA -0.290 4.050 4.340 -0.000 0.000 0.238 30 L C 2.275 179.046 176.870 -0.164 0.000 1.092 30 L CA 1.747 56.448 54.840 -0.232 0.000 0.826 30 L CB -1.434 40.505 42.059 -0.201 0.000 0.909 30 L HN 0.410 nan 8.230 nan 0.000 0.436 31 L N 0.747 121.913 121.223 -0.095 0.000 2.123 31 L HA -0.179 4.160 4.340 -0.000 0.000 0.217 31 L C -0.317 176.519 176.870 -0.056 0.000 1.081 31 L CA 2.301 57.102 54.840 -0.065 0.000 0.772 31 L CB -1.591 40.446 42.059 -0.038 0.000 0.890 31 L HN 0.147 nan 8.230 nan 0.000 0.437 32 P HA -0.101 nan 4.420 nan 0.000 0.212 32 P C 1.502 178.765 177.300 -0.063 0.000 1.180 32 P CA 1.374 64.456 63.100 -0.030 0.000 0.902 32 P CB -0.025 31.680 31.700 0.009 0.000 0.778 33 R N -1.267 119.161 120.500 -0.120 0.000 2.280 33 R HA 0.016 4.356 4.340 -0.000 0.000 0.209 33 R C 2.029 178.259 176.300 -0.116 0.000 1.059 33 R CA 2.046 58.059 56.100 -0.145 0.000 0.847 33 R CB -1.284 28.844 30.300 -0.287 0.000 0.763 33 R HN 0.287 nan 8.270 nan 0.000 0.452 34 G N -1.855 106.858 108.800 -0.144 0.000 3.293 34 G HA2 0.077 4.037 3.960 -0.000 0.000 0.157 34 G HA3 0.077 4.037 3.960 -0.000 0.000 0.157 34 G C 1.032 175.867 174.900 -0.108 0.000 1.298 34 G CA -0.412 44.627 45.100 -0.101 0.000 0.831 34 G HN 0.013 nan 8.290 nan 0.000 0.902 35 L N 1.000 122.131 121.223 -0.153 0.000 1.952 35 L HA 0.040 4.380 4.340 -0.000 0.000 0.236 35 L C 1.877 178.686 176.870 -0.101 0.000 1.092 35 L CA 2.106 56.865 54.840 -0.135 0.000 0.817 35 L CB -1.053 40.892 42.059 -0.190 0.000 0.907 35 L HN 0.355 nan 8.230 nan 0.000 0.438 36 A N -1.025 121.728 122.820 -0.111 0.000 2.282 36 A HA 0.657 4.977 4.320 -0.000 0.000 0.324 36 A C -0.677 176.862 177.584 -0.074 0.000 1.119 36 A CA -0.392 51.593 52.037 -0.086 0.000 0.880 36 A CB 1.757 20.699 19.000 -0.097 0.000 1.294 36 A HN 0.060 nan 8.150 nan 0.000 0.493 37 V N 0.523 120.402 119.914 -0.057 0.000 3.040 37 V HA 0.326 4.446 4.120 -0.000 0.000 0.312 37 V C -0.355 175.716 176.094 -0.039 0.000 1.115 37 V CA -0.927 61.346 62.300 -0.045 0.000 0.998 37 V CB 1.819 33.620 31.823 -0.036 0.000 1.042 37 V HN 0.813 nan 8.190 nan 0.000 0.433 38 L N 2.635 123.839 121.223 -0.031 0.000 2.559 38 L HA 0.153 4.493 4.340 -0.000 0.000 0.282 38 L C 0.941 177.798 176.870 -0.021 0.000 1.232 38 L CA 0.658 55.483 54.840 -0.024 0.000 0.885 38 L CB 0.904 42.953 42.059 -0.017 0.000 1.131 38 L HN 0.937 nan 8.230 nan 0.000 0.498 39 A N 3.680 126.489 122.820 -0.019 0.000 3.202 39 A HA 0.298 4.618 4.320 -0.000 0.000 0.258 39 A C 0.991 178.568 177.584 -0.011 0.000 1.572 39 A CA 0.030 52.058 52.037 -0.015 0.000 1.241 39 A CB -0.706 18.284 19.000 -0.015 0.000 1.127 39 A HN 0.863 nan 8.150 nan 0.000 0.648 40 T N -2.429 112.119 114.554 -0.011 0.000 2.681 40 T HA 0.092 4.442 4.350 -0.000 0.000 0.333 40 T C 0.981 175.676 174.700 -0.007 0.000 1.049 40 T CA 0.803 62.899 62.100 -0.008 0.000 1.002 40 T CB 0.523 69.387 68.868 -0.008 0.000 1.161 40 T HN 0.496 nan 8.240 nan 0.000 0.519 41 E N -0.693 119.503 120.200 -0.006 0.000 2.140 41 E HA -0.020 4.330 4.350 -0.000 0.000 0.191 41 E C 2.261 178.857 176.600 -0.006 0.000 0.973 41 E CA 0.628 57.025 56.400 -0.005 0.000 0.829 41 E CB -0.261 29.437 29.700 -0.004 0.000 0.781 41 E HN 0.669 nan 8.360 nan 0.000 0.466 42 S N 0.176 115.872 115.700 -0.006 0.000 2.469 42 S HA -0.078 4.392 4.470 -0.000 0.000 0.238 42 S C 1.252 175.848 174.600 -0.008 0.000 0.998 42 S CA 1.133 59.329 58.200 -0.007 0.000 0.957 42 S CB -0.159 63.038 63.200 -0.006 0.000 0.764 42 S HN 0.230 nan 8.310 nan 0.000 0.514 43 N N 0.247 118.942 118.700 -0.009 0.000 2.250 43 N HA 0.329 5.069 4.740 -0.000 0.000 0.190 43 N C 1.091 176.595 175.510 -0.011 0.000 1.116 43 N CA 0.125 53.168 53.050 -0.011 0.000 0.881 43 N CB 0.123 38.602 38.487 -0.013 0.000 1.006 43 N HN 0.335 nan 8.380 nan 0.000 0.491 44 L N -0.073 121.144 121.223 -0.009 0.000 2.416 44 L HA 0.171 4.511 4.340 -0.000 0.000 0.216 44 L C 1.745 178.610 176.870 -0.008 0.000 1.098 44 L CA 0.528 55.363 54.840 -0.009 0.000 0.840 44 L CB 0.226 42.280 42.059 -0.008 0.000 0.981 44 L HN 0.026 nan 8.230 nan 0.000 0.462 45 K N -0.004 120.392 120.400 -0.007 0.000 2.167 45 K HA 0.027 4.347 4.320 -0.000 0.000 0.203 45 K C 1.977 178.573 176.600 -0.007 0.000 1.052 45 K CA 0.957 57.240 56.287 -0.007 0.000 0.956 45 K CB 0.059 32.556 32.500 -0.006 0.000 0.735 45 K HN 0.192 nan 8.250 nan 0.000 0.451 46 A N 1.032 123.848 122.820 -0.008 0.000 2.168 46 A HA -0.028 4.292 4.320 -0.000 0.000 0.215 46 A C 1.842 179.421 177.584 -0.009 0.000 1.152 46 A CA 0.853 52.884 52.037 -0.009 0.000 0.716 46 A CB -0.338 18.656 19.000 -0.010 0.000 0.794 46 A HN 0.139 nan 8.150 nan 0.000 0.465 47 L N -1.306 119.911 121.223 -0.009 0.000 2.249 47 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 47 L C 2.089 178.954 176.870 -0.008 0.000 1.090 47 L CA 0.777 55.611 54.840 -0.009 0.000 0.802 47 L CB -0.438 41.615 42.059 -0.010 0.000 0.947 47 L HN 0.425 nan 8.230 nan 0.000 0.453 48 E N 0.390 120.586 120.200 -0.007 0.000 2.418 48 E HA -0.097 4.253 4.350 -0.000 0.000 0.197 48 E C 2.009 178.605 176.600 -0.007 0.000 1.026 48 E CA 0.700 57.096 56.400 -0.007 0.000 0.862 48 E CB 0.157 29.854 29.700 -0.006 0.000 0.799 48 E HN 0.451 nan 8.360 nan 0.000 0.518 49 A N 1.087 123.902 122.820 -0.008 0.000 1.887 49 A HA -0.014 4.306 4.320 -0.000 0.000 0.212 49 A C 1.987 179.566 177.584 -0.009 0.000 1.198 49 A CA 0.503 52.535 52.037 -0.008 0.000 0.628 49 A CB 0.057 19.052 19.000 -0.008 0.000 0.847 49 A HN 0.021 nan 8.150 nan 0.000 0.449 50 R N -0.561 119.933 120.500 -0.010 0.000 2.210 50 R HA 0.168 4.508 4.340 -0.000 0.000 0.203 50 R C 1.575 177.869 176.300 -0.010 0.000 1.010 50 R CA 0.475 56.569 56.100 -0.010 0.000 1.008 50 R CB -0.080 30.214 30.300 -0.011 0.000 0.923 50 R HN 0.386 nan 8.270 nan 0.000 0.469 51 I N 0.863 121.428 120.570 -0.009 0.000 2.206 51 I HA -0.135 4.035 4.170 -0.000 0.000 0.239 51 I C 2.294 178.405 176.117 -0.009 0.000 1.078 51 I CA 1.252 62.547 61.300 -0.009 0.000 1.367 51 I CB -0.771 37.224 38.000 -0.007 0.000 1.078 51 I HN 0.090 nan 8.210 nan 0.000 0.413 52 R N 0.934 121.429 120.500 -0.009 0.000 2.097 52 R HA -0.178 4.162 4.340 -0.000 0.000 0.236 52 R C 2.389 178.682 176.300 -0.011 0.000 1.135 52 R CA 1.929 58.023 56.100 -0.009 0.000 0.934 52 R CB -0.639 29.656 30.300 -0.008 0.000 0.846 52 R HN 0.387 nan 8.270 nan 0.000 0.431 53 A N 0.678 123.491 122.820 -0.011 0.000 1.917 53 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 53 A C 1.991 179.565 177.584 -0.016 0.000 1.182 53 A CA 1.619 53.648 52.037 -0.013 0.000 0.633 53 A CB -0.473 18.519 19.000 -0.012 0.000 0.819 53 A HN 0.433 nan 8.150 nan 0.000 0.448 54 Q N -1.410 118.380 119.800 -0.016 0.000 2.403 54 Q HA 0.321 4.661 4.340 -0.000 0.000 0.203 54 Q C 1.579 177.567 176.000 -0.021 0.000 0.932 54 Q CA 0.552 56.344 55.803 -0.019 0.000 0.945 54 Q CB -0.058 28.671 28.738 -0.016 0.000 1.045 54 Q HN 0.632 nan 8.270 nan 0.000 0.511 55 A N 1.058 123.867 122.820 -0.018 0.000 2.014 55 A HA -0.007 4.313 4.320 -0.000 0.000 0.210 55 A C 1.550 179.120 177.584 -0.022 0.000 1.188 55 A CA 0.531 52.558 52.037 -0.017 0.000 0.731 55 A CB 0.079 19.072 19.000 -0.011 0.000 0.858 55 A HN 0.310 nan 8.150 nan 0.000 0.464 56 K N -0.988 119.399 120.400 -0.022 0.000 2.498 56 K HA 0.335 4.655 4.320 -0.000 0.000 0.207 56 K C 1.159 177.742 176.600 -0.029 0.000 1.033 56 K CA -0.218 56.056 56.287 -0.023 0.000 1.138 56 K CB 0.293 32.783 32.500 -0.016 0.000 0.860 56 K HN 0.271 nan 8.250 nan 0.000 0.490 57 R N -0.091 120.387 120.500 -0.036 0.000 2.164 57 R HA 0.160 4.500 4.340 -0.000 0.000 0.198 57 R C 1.758 178.020 176.300 -0.064 0.000 1.028 57 R CA 0.191 56.266 56.100 -0.041 0.000 1.083 57 R CB 0.064 30.343 30.300 -0.035 0.000 1.026 57 R HN 0.267 nan 8.270 nan 0.000 0.514 58 L N 0.690 121.866 121.223 -0.079 0.000 2.034 58 L HA 0.185 4.525 4.340 -0.000 0.000 0.203 58 L C 2.190 178.968 176.870 -0.154 0.000 1.074 58 L CA 2.038 56.796 54.840 -0.138 0.000 0.748 58 L CB -0.577 41.404 42.059 -0.129 0.000 0.905 58 L HN 0.194 nan 8.230 nan 0.000 0.439 59 A N -0.912 121.850 122.820 -0.097 0.000 2.042 59 A HA -0.277 4.043 4.320 -0.000 0.000 0.222 59 A C 2.184 179.732 177.584 -0.060 0.000 1.167 59 A CA 2.118 54.114 52.037 -0.068 0.000 0.649 59 A CB -0.676 18.303 19.000 -0.034 0.000 0.809 59 A HN 0.645 nan 8.150 nan 0.000 0.457 60 E N -1.158 119.008 120.200 -0.058 0.000 2.072 60 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 60 E C 2.342 178.912 176.600 -0.051 0.000 0.982 60 E CA 0.911 57.286 56.400 -0.042 0.000 0.803 60 E CB -0.136 29.544 29.700 -0.033 0.000 0.755 60 E HN 0.668 nan 8.360 nan 0.000 0.453 61 R N 1.597 122.047 120.500 -0.083 0.000 2.075 61 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 61 R C 2.204 178.445 176.300 -0.099 0.000 1.126 61 R CA 1.358 57.404 56.100 -0.090 0.000 0.963 61 R CB -0.060 30.164 30.300 -0.126 0.000 0.858 61 R HN -0.096 nan 8.270 nan 0.000 0.435 62 K N -0.169 120.132 120.400 -0.166 0.000 2.360 62 K HA -0.124 4.196 4.320 -0.000 0.000 0.201 62 K C 1.479 178.088 176.600 0.015 0.000 1.046 62 K CA 1.354 57.584 56.287 -0.096 0.000 0.940 62 K CB -0.007 32.432 32.500 -0.103 0.000 0.748 62 K HN 0.318 nan 8.250 nan 0.000 0.465 63 A N 0.450 123.267 122.820 -0.004 0.000 2.044 63 A HA 0.005 4.325 4.320 -0.000 0.000 0.213 63 A C 1.579 179.175 177.584 0.020 0.000 1.169 63 A CA 0.398 52.443 52.037 0.014 0.000 0.724 63 A CB -0.031 18.971 19.000 0.005 0.000 0.840 63 A HN 0.368 nan 8.150 nan 0.000 0.463 64 E N 0.422 120.630 120.200 0.014 0.000 2.028 64 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 64 E C 2.327 178.954 176.600 0.045 0.000 0.988 64 E CA 0.950 57.364 56.400 0.024 0.000 0.799 64 E CB -0.340 29.370 29.700 0.016 0.000 0.755 64 E HN 0.536 nan 8.360 nan 0.000 0.447 65 A N 1.673 124.526 122.820 0.055 0.000 1.892 65 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 65 A C 2.117 179.751 177.584 0.084 0.000 1.188 65 A CA 2.014 54.103 52.037 0.087 0.000 0.631 65 A CB -0.598 18.468 19.000 0.111 0.000 0.822 65 A HN 0.190 nan 8.150 nan 0.000 0.447 66 E N -0.363 119.879 120.200 0.071 0.000 2.333 66 E HA -0.169 4.181 4.350 -0.000 0.000 0.198 66 E C 2.043 178.671 176.600 0.046 0.000 1.007 66 E CA 1.125 57.560 56.400 0.058 0.000 0.845 66 E CB -0.174 29.556 29.700 0.051 0.000 0.766 66 E HN 0.563 nan 8.360 nan 0.000 0.507 67 R N -0.072 120.455 120.500 0.044 0.000 2.052 67 R HA 0.006 4.346 4.340 -0.000 0.000 0.226 67 R C 2.280 178.601 176.300 0.036 0.000 1.145 67 R CA 1.034 57.155 56.100 0.035 0.000 0.952 67 R CB -0.603 29.716 30.300 0.031 0.000 0.847 67 R HN 0.293 nan 8.270 nan 0.000 0.431 68 L N 1.592 122.843 121.223 0.046 0.000 2.137 68 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 68 L C 2.758 179.645 176.870 0.029 0.000 1.085 68 L CA 1.522 56.384 54.840 0.037 0.000 0.760 68 L CB -0.473 41.623 42.059 0.061 0.000 0.893 68 L HN 0.332 nan 8.230 nan 0.000 0.434 69 K N 0.038 120.466 120.400 0.046 0.000 2.089 69 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 69 K C 1.930 178.542 176.600 0.020 0.000 1.048 69 K CA 1.583 57.892 56.287 0.038 0.000 0.926 69 K CB 0.070 32.596 32.500 0.044 0.000 0.714 69 K HN 0.306 nan 8.250 nan 0.000 0.448 70 E N 0.970 121.182 120.200 0.020 0.000 2.021 70 E HA -0.253 4.097 4.350 -0.000 0.000 0.200 70 E C 2.077 178.682 176.600 0.007 0.000 1.015 70 E CA 1.576 57.985 56.400 0.014 0.000 0.824 70 E CB -0.537 29.173 29.700 0.017 0.000 0.762 70 E HN 0.490 nan 8.360 nan 0.000 0.454 71 I N 0.805 121.377 120.570 0.004 0.000 2.076 71 I HA -0.286 3.884 4.170 -0.000 0.000 0.237 71 I C 2.201 178.301 176.117 -0.029 0.000 1.059 71 I CA 1.159 62.456 61.300 -0.005 0.000 1.317 71 I CB -0.157 37.840 38.000 -0.005 0.000 1.037 71 I HN 0.036 nan 8.210 nan 0.000 0.398 72 L N 0.977 122.169 121.223 -0.051 0.000 2.034 72 L HA -0.280 4.060 4.340 -0.000 0.000 0.217 72 L C 2.730 179.574 176.870 -0.042 0.000 1.077 72 L CA 1.995 56.791 54.840 -0.073 0.000 0.769 72 L CB -2.033 39.977 42.059 -0.082 0.000 0.890 72 L HN 0.435 nan 8.230 nan 0.000 0.435 73 E N -0.228 119.961 120.200 -0.018 0.000 2.007 73 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 73 E C 1.787 178.383 176.600 -0.007 0.000 0.999 73 E CA 1.347 57.743 56.400 -0.007 0.000 0.811 73 E CB -0.652 29.050 29.700 0.004 0.000 0.762 73 E HN 0.436 nan 8.360 nan 0.000 0.450 74 N N 0.397 119.096 118.700 -0.002 0.000 2.575 74 N HA -0.038 4.702 4.740 -0.000 0.000 0.192 74 N C -0.088 175.424 175.510 0.003 0.000 1.200 74 N CA 0.136 53.187 53.050 0.002 0.000 0.897 74 N CB 0.055 38.547 38.487 0.007 0.000 0.990 74 N HN 0.017 nan 8.380 nan 0.000 0.449 75 L N -0.686 120.532 121.223 -0.008 0.000 2.371 75 L HA 0.559 4.899 4.340 -0.000 0.000 0.262 75 L C -0.807 176.047 176.870 -0.027 0.000 1.006 75 L CA -0.664 54.172 54.840 -0.006 0.000 0.818 75 L CB 1.925 43.979 42.059 -0.008 0.000 1.354 75 L HN 0.088 nan 8.230 nan 0.000 0.415 76 T N 0.990 115.536 114.554 -0.014 0.000 2.916 76 T HA 0.706 5.056 4.350 -0.000 0.000 0.292 76 T C -1.168 173.518 174.700 -0.023 0.000 1.055 76 T CA -0.736 61.351 62.100 -0.023 0.000 1.009 76 T CB 1.971 70.834 68.868 -0.009 0.000 1.118 76 T HN 0.461 nan 8.240 nan 0.000 0.497 77 L N 2.009 123.213 121.223 -0.032 0.000 2.409 77 L HA 0.719 5.059 4.340 -0.000 0.000 0.272 77 L C -0.175 176.698 176.870 0.005 0.000 0.980 77 L CA -0.172 54.656 54.840 -0.020 0.000 0.826 77 L CB 2.134 44.145 42.059 -0.080 0.000 1.268 77 L HN 1.131 nan 8.230 nan 0.000 0.407 78 T N 3.115 117.685 114.554 0.027 0.000 2.859 78 T HA 0.740 5.090 4.350 -0.000 0.000 0.281 78 T C -0.418 174.300 174.700 0.030 0.000 1.005 78 T CA -0.690 61.423 62.100 0.023 0.000 1.025 78 T CB 1.298 70.178 68.868 0.020 0.000 0.977 78 T HN 0.372 nan 8.240 nan 0.000 0.458 79 I N 3.204 123.791 120.570 0.027 0.000 2.410 79 I HA 0.364 4.534 4.170 -0.000 0.000 0.286 79 I C -2.593 173.540 176.117 0.028 0.000 1.009 79 I CA -3.253 58.065 61.300 0.029 0.000 1.111 79 I CB 1.128 39.145 38.000 0.029 0.000 1.262 79 I HN 0.468 nan 8.210 nan 0.000 0.443 80 P HA 0.058 nan 4.420 nan 0.000 0.254 80 P C -0.508 176.810 177.300 0.030 0.000 1.186 80 P CA 0.356 63.472 63.100 0.026 0.000 0.868 80 P CB 0.240 31.954 31.700 0.023 0.000 0.856 81 V N 4.864 124.797 119.914 0.033 0.000 2.495 81 V HA 0.360 4.480 4.120 -0.000 0.000 0.298 81 V C 0.637 176.761 176.094 0.051 0.000 1.031 81 V CA -0.873 61.451 62.300 0.040 0.000 0.871 81 V CB 1.962 33.808 31.823 0.038 0.000 0.988 81 V HN 0.373 nan 8.190 nan 0.000 0.432 82 R N 3.788 124.327 120.500 0.065 0.000 2.248 82 R HA 0.652 4.992 4.340 -0.000 0.000 0.337 82 R C -0.261 176.126 176.300 0.146 0.000 1.085 82 R CA 0.232 56.388 56.100 0.093 0.000 0.934 82 R CB 0.348 30.701 30.300 0.088 0.000 1.034 82 R HN 0.878 nan 8.270 nan 0.000 0.465 83 A N 2.731 125.638 122.820 0.144 0.000 2.483 83 A HA 0.760 5.080 4.320 -0.000 0.000 0.286 83 A C -0.055 177.653 177.584 0.206 0.000 1.207 83 A CA -0.290 51.824 52.037 0.128 0.000 0.764 83 A CB 1.541 20.551 19.000 0.016 0.000 1.341 83 A HN 0.744 nan 8.150 nan 0.000 0.428 84 G N -1.277 107.565 108.800 0.070 0.000 2.451 84 G HA2 0.366 4.326 3.960 -0.000 0.000 0.188 84 G HA3 0.366 4.326 3.960 -0.000 0.000 0.188 84 G C 0.869 175.789 174.900 0.034 0.000 1.512 84 G CA 1.130 46.345 45.100 0.192 0.000 0.679 84 G HN 0.628 nan 8.290 nan 0.000 0.640 85 E N -0.432 119.731 120.200 -0.062 0.000 2.207 85 E HA 0.176 4.526 4.350 -0.000 0.000 0.197 85 E C 1.098 177.661 176.600 -0.063 0.000 0.914 85 E CA 1.800 58.175 56.400 -0.041 0.000 0.914 85 E CB 0.622 30.303 29.700 -0.031 0.000 0.893 85 E HN 0.408 nan 8.360 nan 0.000 0.479 86 T N -2.693 111.792 114.554 -0.115 0.000 5.213 86 T HA 0.140 4.490 4.350 -0.000 0.000 0.328 86 T C 0.582 175.209 174.700 -0.121 0.000 0.896 86 T CA -0.510 61.538 62.100 -0.087 0.000 0.504 86 T CB -0.539 68.303 68.868 -0.042 0.000 0.646 86 T HN -0.104 nan 8.240 nan 0.000 0.345 87 K N 1.732 121.992 120.400 -0.233 0.000 2.353 87 K HA 0.320 4.640 4.320 -0.000 0.000 0.195 87 K C 0.654 177.095 176.600 -0.265 0.000 1.031 87 K CA -0.512 55.628 56.287 -0.245 0.000 1.079 87 K CB -0.008 32.309 32.500 -0.305 0.000 0.857 87 K HN 0.516 nan 8.250 nan 0.000 0.535 88 I N 2.549 122.950 120.570 -0.282 0.000 6.390 88 I HA -0.307 3.863 4.170 -0.000 0.000 0.126 88 I C -0.904 175.147 176.117 -0.109 0.000 1.533 88 I CA 0.545 61.749 61.300 -0.160 0.000 2.474 88 I CB -2.747 35.219 38.000 -0.057 0.000 2.913 88 I HN 0.115 nan 8.210 nan 0.000 0.284 89 Y N 3.556 123.863 120.300 0.012 0.000 2.736 89 Y HA 0.214 4.764 4.550 -0.000 0.000 0.403 89 Y C 1.585 177.490 175.900 0.009 0.000 1.421 89 Y CA 1.672 59.778 58.100 0.009 0.000 1.925 89 Y CB -0.777 37.688 38.460 0.008 0.000 1.356 89 Y HN 0.814 nan 8.280 nan 0.000 0.442 90 G N 0.238 109.108 108.800 0.117 0.000 2.301 90 G HA2 0.110 4.070 3.960 -0.000 0.000 0.194 90 G HA3 0.110 4.070 3.960 -0.000 0.000 0.194 90 G C -0.795 174.128 174.900 0.039 0.000 1.266 90 G CA -0.353 44.793 45.100 0.075 0.000 1.210 90 G HN 0.725 nan 8.290 nan 0.000 0.524 91 S N -2.246 113.473 115.700 0.032 0.000 2.651 91 S HA 0.706 5.176 4.470 -0.000 0.000 0.279 91 S C -1.312 173.298 174.600 0.018 0.000 1.148 91 S CA 0.459 58.670 58.200 0.018 0.000 0.837 91 S CB 1.843 65.051 63.200 0.013 0.000 1.138 91 S HN 2.139 nan 8.310 nan 0.000 0.478 92 V N 3.596 123.515 119.914 0.010 0.000 2.570 92 V HA 0.397 4.517 4.120 -0.000 0.000 0.271 92 V C 0.239 176.334 176.094 0.003 0.000 1.005 92 V CA 0.327 62.634 62.300 0.011 0.000 1.111 92 V CB 0.002 31.835 31.823 0.017 0.000 1.259 92 V HN 1.134 nan 8.190 nan 0.000 0.571 93 T N 0.654 115.210 114.554 0.004 0.000 2.724 93 T HA 0.410 4.760 4.350 -0.000 0.000 0.324 93 T C 1.625 176.328 174.700 0.005 0.000 1.071 93 T CA 0.584 62.685 62.100 0.002 0.000 1.061 93 T CB 1.442 70.313 68.868 0.006 0.000 0.990 93 T HN 1.040 nan 8.240 nan 0.000 0.543 94 A N 1.417 124.242 122.820 0.007 0.000 1.902 94 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 94 A C 2.385 179.981 177.584 0.019 0.000 1.181 94 A CA 1.686 53.733 52.037 0.016 0.000 0.623 94 A CB -0.874 18.143 19.000 0.029 0.000 0.818 94 A HN 0.959 nan 8.150 nan 0.000 0.443 95 K N -0.161 120.251 120.400 0.020 0.000 2.160 95 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 95 K C 1.295 177.904 176.600 0.016 0.000 1.047 95 K CA 1.531 57.831 56.287 0.020 0.000 0.930 95 K CB -0.238 32.273 32.500 0.018 0.000 0.720 95 K HN 0.527 nan 8.250 nan 0.000 0.450 96 D N 0.778 121.186 120.400 0.013 0.000 2.120 96 D HA -0.076 4.564 4.640 -0.000 0.000 0.202 96 D C 2.007 178.311 176.300 0.006 0.000 0.972 96 D CA 0.756 54.763 54.000 0.012 0.000 0.837 96 D CB -0.030 40.778 40.800 0.013 0.000 0.989 96 D HN 0.038 nan 8.370 nan 0.000 0.469 97 I N 1.919 122.489 120.570 0.001 0.000 2.145 97 I HA -0.285 3.885 4.170 -0.000 0.000 0.244 97 I C 2.556 178.657 176.117 -0.026 0.000 1.075 97 I CA 0.986 62.278 61.300 -0.015 0.000 1.332 97 I CB -1.306 36.683 38.000 -0.020 0.000 1.033 97 I HN -0.112 nan 8.210 nan 0.000 0.410 98 A N 0.511 123.324 122.820 -0.012 0.000 1.832 98 A HA -0.238 4.082 4.320 -0.000 0.000 0.214 98 A C 2.395 179.979 177.584 -0.001 0.000 1.200 98 A CA 1.689 53.720 52.037 -0.009 0.000 0.610 98 A CB -0.924 18.088 19.000 0.021 0.000 0.842 98 A HN 0.512 nan 8.150 nan 0.000 0.444 99 E N 0.053 120.259 120.200 0.010 0.000 2.114 99 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 99 E C 1.955 178.564 176.600 0.015 0.000 1.008 99 E CA 1.499 57.907 56.400 0.014 0.000 0.810 99 E CB -0.289 29.421 29.700 0.015 0.000 0.739 99 E HN 0.501 nan 8.360 nan 0.000 0.456 100 A N 0.569 123.396 122.820 0.012 0.000 2.119 100 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 100 A C 1.960 179.558 177.584 0.024 0.000 1.153 100 A CA 0.671 52.719 52.037 0.019 0.000 0.692 100 A CB -0.223 18.787 19.000 0.017 0.000 0.799 100 A HN 0.367 nan 8.150 nan 0.000 0.458 101 L N -0.918 120.305 121.223 0.000 0.000 2.591 101 L HA 0.212 4.552 4.340 -0.000 0.000 0.228 101 L C 2.007 178.896 176.870 0.031 0.000 1.133 101 L CA 1.569 56.399 54.840 -0.017 0.000 0.880 101 L CB -0.195 41.806 42.059 -0.097 0.000 1.033 101 L HN 0.255 nan 8.230 nan 0.000 0.450 102 S N -1.296 114.425 115.700 0.036 0.000 2.517 102 S HA 0.097 4.567 4.470 -0.000 0.000 0.214 102 S C 1.942 176.573 174.600 0.052 0.000 0.991 102 S CA 0.093 58.319 58.200 0.043 0.000 0.906 102 S CB -0.007 63.210 63.200 0.028 0.000 0.789 102 S HN 0.528 nan 8.310 nan 0.000 0.513 103 R N 0.232 120.766 120.500 0.056 0.000 2.112 103 R HA 0.232 4.572 4.340 -0.000 0.000 0.216 103 R C 2.069 178.397 176.300 0.047 0.000 1.080 103 R CA 0.797 56.923 56.100 0.043 0.000 0.996 103 R CB -0.118 30.203 30.300 0.035 0.000 0.902 103 R HN 0.436 nan 8.270 nan 0.000 0.449 104 Q N -0.663 119.202 119.800 0.110 0.000 2.392 104 Q HA 0.030 4.370 4.340 -0.000 0.000 0.203 104 Q C 0.136 176.080 176.000 -0.093 0.000 0.917 104 Q CA 0.722 56.570 55.803 0.075 0.000 0.939 104 Q CB 0.694 29.549 28.738 0.195 0.000 1.063 104 Q HN 0.487 nan 8.270 nan 0.000 0.516 105 H N -2.912 116.152 119.070 -0.010 0.000 3.881 105 H HA 0.191 4.747 4.556 -0.000 0.000 0.266 105 H C 0.995 176.318 175.328 -0.008 0.000 1.153 105 H CA 0.258 56.300 56.048 -0.010 0.000 1.181 105 H CB 0.905 30.657 29.762 -0.016 0.000 1.555 105 H HN 0.218 nan 8.280 nan 0.000 0.800 106 G N 1.060 109.924 108.800 0.108 0.000 2.228 106 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.270 106 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.270 106 G C 0.492 175.424 174.900 0.055 0.000 0.976 106 G CA 0.583 45.719 45.100 0.060 0.000 0.636 106 G HN 0.313 nan 8.290 nan 0.000 0.542 107 V N 1.527 121.483 119.914 0.071 0.000 2.843 107 V HA 0.282 4.402 4.120 -0.000 0.000 0.305 107 V C 1.101 177.202 176.094 0.013 0.000 1.120 107 V CA 1.396 63.714 62.300 0.030 0.000 1.254 107 V CB 0.922 32.738 31.823 -0.011 0.000 0.901 107 V HN 0.414 nan 8.190 nan 0.000 0.503 108 T N 6.382 120.946 114.554 0.017 0.000 2.824 108 T HA 0.741 5.091 4.350 -0.000 0.000 0.280 108 T C -0.376 174.350 174.700 0.043 0.000 0.995 108 T CA -0.280 61.837 62.100 0.029 0.000 1.009 108 T CB 1.097 69.989 68.868 0.039 0.000 0.955 108 T HN 0.647 nan 8.240 nan 0.000 0.452 109 I N -0.572 120.034 120.570 0.060 0.000 2.775 109 I HA 0.536 4.706 4.170 -0.000 0.000 0.295 109 I C -1.529 174.688 176.117 0.166 0.000 1.287 109 I CA -0.982 60.407 61.300 0.149 0.000 1.029 109 I CB 2.194 40.172 38.000 -0.038 0.000 1.282 109 I HN 0.421 nan 8.210 nan 0.000 0.426 110 D N 7.471 128.016 120.400 0.241 0.000 2.225 110 D HA 0.335 4.975 4.640 -0.000 0.000 0.248 110 D C -1.541 174.849 176.300 0.150 0.000 1.096 110 D CA -1.212 52.870 54.000 0.137 0.000 0.863 110 D CB 2.628 43.471 40.800 0.072 0.000 1.156 110 D HN 0.405 nan 8.370 nan 0.000 0.450 111 P HA -0.189 nan 4.420 nan 0.000 0.215 111 P C 1.065 178.405 177.300 0.068 0.000 1.153 111 P CA 1.030 64.177 63.100 0.078 0.000 0.853 111 P CB 0.528 32.255 31.700 0.045 0.000 0.788 112 K N 0.104 120.527 120.400 0.039 0.000 2.059 112 K HA -0.162 4.158 4.320 -0.000 0.000 0.212 112 K C 2.231 178.825 176.600 -0.010 0.000 1.050 112 K CA 1.330 57.623 56.287 0.010 0.000 0.927 112 K CB -0.739 31.758 32.500 -0.005 0.000 0.714 112 K HN 0.207 nan 8.250 nan 0.000 0.447 113 R N 1.045 121.523 120.500 -0.037 0.000 2.096 113 R HA -0.057 4.283 4.340 -0.000 0.000 0.229 113 R C 1.569 177.833 176.300 -0.061 0.000 1.134 113 R CA 0.276 56.268 56.100 -0.181 0.000 0.917 113 R CB -1.448 28.507 30.300 -0.574 0.000 0.832 113 R HN 0.266 nan 8.270 nan 0.000 0.430 114 L N 2.936 124.277 121.223 0.198 0.000 2.878 114 L HA -0.115 4.225 4.340 -0.000 0.000 0.285 114 L C -0.151 176.781 176.870 0.105 0.000 1.090 114 L CA -0.238 54.773 54.840 0.284 0.000 1.030 114 L CB -0.026 42.177 42.059 0.240 0.000 1.431 114 L HN 0.244 nan 8.230 nan 0.000 0.456 115 A N 6.700 129.564 122.820 0.073 0.000 2.618 115 A HA 0.322 4.642 4.320 -0.000 0.000 0.293 115 A C -0.440 177.156 177.584 0.019 0.000 1.413 115 A CA 0.031 52.084 52.037 0.026 0.000 1.074 115 A CB -0.288 18.721 19.000 0.014 0.000 1.087 115 A HN 0.573 nan 8.150 nan 0.000 0.553 116 L N 1.900 123.129 121.223 0.009 0.000 2.482 116 L HA 0.477 4.817 4.340 -0.000 0.000 0.263 116 L C 0.469 177.331 176.870 -0.014 0.000 0.957 116 L CA -0.176 54.659 54.840 -0.008 0.000 0.836 116 L CB 1.722 43.776 42.059 -0.008 0.000 1.324 116 L HN 0.742 nan 8.230 nan 0.000 0.406 117 E N 2.764 122.949 120.200 -0.025 0.000 2.306 117 E HA 0.123 4.473 4.350 -0.000 0.000 0.201 117 E C -0.468 176.115 176.600 -0.028 0.000 0.874 117 E CA -0.191 56.196 56.400 -0.023 0.000 0.972 117 E CB 0.327 30.013 29.700 -0.023 0.000 0.957 117 E HN 0.560 nan 8.360 nan 0.000 0.492 118 K N 2.068 122.443 120.400 -0.041 0.000 2.263 118 K HA 0.434 4.754 4.320 -0.000 0.000 0.272 118 K C -2.688 173.881 176.600 -0.052 0.000 1.033 118 K CA -2.193 54.067 56.287 -0.045 0.000 0.884 118 K CB 1.305 33.773 32.500 -0.053 0.000 1.107 118 K HN -0.268 nan 8.250 nan 0.000 0.460 119 P HA -0.008 nan 4.420 nan 0.000 0.257 119 P C -0.205 177.069 177.300 -0.044 0.000 1.269 119 P CA -0.023 63.058 63.100 -0.032 0.000 1.122 119 P CB -0.114 31.576 31.700 -0.016 0.000 1.285 120 I N 2.102 122.631 120.570 -0.069 0.000 3.316 120 I HA -0.283 3.887 4.170 -0.000 0.000 0.349 120 I C 1.212 177.303 176.117 -0.044 0.000 1.127 120 I CA 1.251 62.497 61.300 -0.089 0.000 1.521 120 I CB 0.017 37.966 38.000 -0.086 0.000 1.243 120 I HN 0.429 nan 8.210 nan 0.000 0.506 121 K N 4.068 124.444 120.400 -0.039 0.000 3.017 121 K HA 0.225 4.545 4.320 -0.000 0.000 0.178 121 K C -0.684 175.917 176.600 0.001 0.000 1.103 121 K CA -0.202 56.072 56.287 -0.022 0.000 1.084 121 K CB 0.643 33.121 32.500 -0.037 0.000 0.711 121 K HN 0.605 nan 8.250 nan 0.000 0.416 122 E N 1.950 122.191 120.200 0.067 0.000 2.281 122 E HA 0.206 4.556 4.350 -0.000 0.000 0.266 122 E C -1.174 175.533 176.600 0.179 0.000 0.893 122 E CA -0.569 55.904 56.400 0.122 0.000 0.798 122 E CB 1.576 31.389 29.700 0.187 0.000 1.245 122 E HN 0.180 nan 8.360 nan 0.000 0.410 123 L N 4.278 125.543 121.223 0.069 0.000 2.514 123 L HA 0.426 4.766 4.340 -0.000 0.000 0.280 123 L C 0.319 177.166 176.870 -0.038 0.000 1.223 123 L CA 1.401 56.258 54.840 0.028 0.000 0.864 123 L CB 0.189 42.246 42.059 -0.004 0.000 1.118 123 L HN 0.843 nan 8.230 nan 0.000 0.494 124 G N 3.751 112.490 108.800 -0.103 0.000 2.346 124 G HA2 0.104 4.064 3.960 -0.000 0.000 0.294 124 G HA3 0.104 4.064 3.960 -0.000 0.000 0.294 124 G C -1.727 172.966 174.900 -0.344 0.000 1.294 124 G CA -0.185 44.762 45.100 -0.255 0.000 0.962 124 G HN 0.863 nan 8.290 nan 0.000 0.508 125 E N 0.110 120.054 120.200 -0.426 0.000 2.158 125 E HA 0.698 5.048 4.350 -0.000 0.000 0.271 125 E C -1.383 174.938 176.600 -0.466 0.000 0.911 125 E CA -0.741 55.471 56.400 -0.313 0.000 0.767 125 E CB 1.624 31.229 29.700 -0.158 0.000 1.120 125 E HN 0.568 nan 8.360 nan 0.000 0.405 126 Y N 0.938 121.230 120.300 -0.013 0.000 2.732 126 Y HA 0.638 5.188 4.550 -0.000 0.000 0.327 126 Y C -0.088 175.805 175.900 -0.013 0.000 1.162 126 Y CA -1.186 56.907 58.100 -0.012 0.000 1.238 126 Y CB 1.970 40.424 38.460 -0.011 0.000 1.443 126 Y HN 0.264 nan 8.280 nan 0.000 0.584 127 V N 2.570 122.613 119.914 0.215 0.000 2.498 127 V HA 0.305 4.425 4.120 -0.000 0.000 0.283 127 V C -0.851 175.289 176.094 0.077 0.000 1.015 127 V CA -0.653 61.707 62.300 0.101 0.000 0.867 127 V CB 0.866 32.731 31.823 0.070 0.000 1.025 127 V HN 0.470 nan 8.190 nan 0.000 0.441 128 L N 2.599 123.854 121.223 0.054 0.000 2.332 128 L HA 0.724 5.064 4.340 -0.000 0.000 0.269 128 L C 0.400 177.298 176.870 0.046 0.000 1.016 128 L CA -0.476 54.386 54.840 0.035 0.000 0.809 128 L CB 2.204 44.276 42.059 0.022 0.000 1.280 128 L HN 0.448 nan 8.230 nan 0.000 0.447 129 T N -0.405 114.183 114.554 0.056 0.000 2.867 129 T HA 0.430 4.780 4.350 -0.000 0.000 0.282 129 T C -1.057 173.737 174.700 0.157 0.000 1.000 129 T CA -0.214 61.936 62.100 0.082 0.000 1.042 129 T CB 1.275 70.172 68.868 0.049 0.000 0.973 129 T HN 0.231 nan 8.240 nan 0.000 0.465 130 Y N 1.552 121.848 120.300 -0.007 0.000 2.567 130 Y HA 0.544 5.094 4.550 -0.000 0.000 0.333 130 Y C -0.244 175.654 175.900 -0.003 0.000 1.106 130 Y CA -1.625 56.472 58.100 -0.005 0.000 1.157 130 Y CB 1.455 39.913 38.460 -0.003 0.000 1.277 130 Y HN 0.455 nan 8.280 nan 0.000 0.490 131 K N 4.487 124.641 120.400 -0.409 0.000 2.752 131 K HA 0.268 4.588 4.320 -0.000 0.000 0.199 131 K C -2.553 173.824 176.600 -0.372 0.000 1.069 131 K CA -1.389 54.728 56.287 -0.284 0.000 1.033 131 K CB 1.569 33.960 32.500 -0.181 0.000 1.229 131 K HN 0.367 nan 8.250 nan 0.000 0.572 132 P HA -0.069 nan 4.420 nan 0.000 0.222 132 P C -0.542 176.772 177.300 0.024 0.000 1.157 132 P CA 0.776 63.795 63.100 -0.135 0.000 0.816 132 P CB 0.243 31.950 31.700 0.012 0.000 0.813 133 H N -2.857 116.165 119.070 -0.080 0.000 3.099 133 H HA 0.259 4.815 4.556 -0.000 0.000 0.342 133 H C -2.338 172.965 175.328 -0.042 0.000 1.054 133 H CA -2.018 54.000 56.048 -0.051 0.000 1.328 133 H CB 0.566 30.311 29.762 -0.028 0.000 1.876 133 H HN -0.309 nan 8.280 nan 0.000 0.495 134 P HA -0.272 nan 4.420 nan 0.000 0.226 134 P C 0.240 177.320 177.300 -0.366 0.000 1.154 134 P CA 2.529 65.486 63.100 -0.238 0.000 0.901 134 P CB 0.240 31.864 31.700 -0.126 0.000 0.788 135 E N -1.367 118.391 120.200 -0.736 0.000 2.423 135 E HA 0.223 4.573 4.350 -0.000 0.000 0.198 135 E C -0.663 175.766 176.600 -0.285 0.000 1.038 135 E CA -0.127 56.016 56.400 -0.429 0.000 1.011 135 E CB 0.015 29.512 29.700 -0.338 0.000 1.118 135 E HN -0.047 nan 8.360 nan 0.000 0.451 136 V N 2.043 121.817 119.914 -0.233 0.000 2.558 136 V HA 0.284 4.404 4.120 -0.000 0.000 0.261 136 V C -2.536 173.545 176.094 -0.021 0.000 0.958 136 V CA -1.569 60.694 62.300 -0.061 0.000 0.852 136 V CB 1.105 32.953 31.823 0.043 0.000 1.067 136 V HN 0.192 nan 8.190 nan 0.000 0.468 137 P HA 0.559 nan 4.420 nan 0.000 0.276 137 P C -0.631 176.698 177.300 0.048 0.000 1.244 137 P CA -0.260 62.847 63.100 0.011 0.000 0.801 137 P CB 1.139 32.839 31.700 -0.002 0.000 1.006 138 I N 1.471 122.090 120.570 0.083 0.000 2.571 138 I HA 0.176 4.346 4.170 -0.000 0.000 0.286 138 I C -0.673 175.490 176.117 0.077 0.000 1.134 138 I CA -0.848 60.507 61.300 0.092 0.000 1.052 138 I CB 2.191 40.281 38.000 0.149 0.000 1.237 138 I HN 0.110 nan 8.210 nan 0.000 0.435 139 Q N 4.962 124.787 119.800 0.042 0.000 2.314 139 Q HA 0.424 4.764 4.340 -0.000 0.000 0.257 139 Q C -0.895 175.111 176.000 0.010 0.000 0.975 139 Q CA -0.257 55.565 55.803 0.031 0.000 0.933 139 Q CB 1.251 30.003 28.738 0.024 0.000 1.195 139 Q HN 0.407 nan 8.270 nan 0.000 0.426 140 L N 3.240 124.464 121.223 0.002 0.000 2.280 140 L HA 0.373 4.713 4.340 -0.000 0.000 0.287 140 L C -0.750 176.115 176.870 -0.008 0.000 1.023 140 L CA -0.179 54.641 54.840 -0.033 0.000 0.819 140 L CB 0.799 42.807 42.059 -0.086 0.000 1.212 140 L HN 0.400 nan 8.230 nan 0.000 0.420 141 K N 4.210 124.603 120.400 -0.011 0.000 2.339 141 K HA 0.447 4.767 4.320 -0.000 0.000 0.286 141 K C -0.592 176.011 176.600 0.006 0.000 1.050 141 K CA -0.409 55.882 56.287 0.006 0.000 0.956 141 K CB 1.238 33.735 32.500 -0.006 0.000 0.990 141 K HN 0.470 nan 8.250 nan 0.000 0.475 142 V N 0.956 120.897 119.914 0.046 0.000 3.267 142 V HA 0.446 4.566 4.120 -0.000 0.000 0.317 142 V C -0.112 175.997 176.094 0.025 0.000 1.131 142 V CA -0.811 61.521 62.300 0.054 0.000 1.031 142 V CB 1.833 33.735 31.823 0.131 0.000 1.159 142 V HN 0.792 nan 8.190 nan 0.000 0.454 143 S N 0.243 115.960 115.700 0.028 0.000 2.357 143 S HA 0.289 4.759 4.470 -0.000 0.000 0.209 143 S C -1.136 173.474 174.600 0.017 0.000 0.981 143 S CA -0.412 57.784 58.200 -0.006 0.000 1.106 143 S CB 0.797 63.988 63.200 -0.015 0.000 1.266 143 S HN 0.479 nan 8.310 nan 0.000 0.410 144 V N 5.513 125.446 119.914 0.032 0.000 2.162 144 V HA 0.288 4.408 4.120 -0.000 0.000 0.255 144 V C 0.697 176.803 176.094 0.020 0.000 1.304 144 V CA -0.348 61.980 62.300 0.046 0.000 1.198 144 V CB 0.150 32.030 31.823 0.094 0.000 1.333 144 V HN 0.692 nan 8.190 nan 0.000 0.493 145 V N 2.689 122.609 119.914 0.011 0.000 3.319 145 V HA 0.833 4.953 4.120 -0.000 0.000 0.303 145 V C 0.642 176.744 176.094 0.015 0.000 1.094 145 V CA 0.494 62.796 62.300 0.005 0.000 1.106 145 V CB 1.360 33.185 31.823 0.003 0.000 1.099 145 V HN 0.942 nan 8.190 nan 0.000 0.476 146 A N 0.000 122.828 122.820 0.014 0.000 2.254 146 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 146 A CA 0.000 nan 52.037 nan 0.000 0.836 146 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486