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 2j03_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 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 K N 3.197 123.598 120.400 0.003 0.000 2.248 2 K HA 0.811 5.131 4.320 0.000 0.000 0.281 2 K C -0.109 176.485 176.600 -0.010 0.000 1.054 2 K CA -0.368 55.918 56.287 -0.001 0.000 0.903 2 K CB 1.388 33.887 32.500 -0.001 0.000 1.077 2 K HN 0.576 nan 8.250 nan 0.000 0.474 3 V N -0.075 119.830 119.914 -0.016 0.000 3.114 3 V HA 0.586 4.706 4.120 0.000 0.000 0.308 3 V C -0.257 175.821 176.094 -0.027 0.000 1.168 3 V CA -1.231 61.053 62.300 -0.027 0.000 1.015 3 V CB 2.004 33.800 31.823 -0.045 0.000 1.050 3 V HN 0.562 nan 8.190 nan 0.000 0.433 4 I N 3.087 123.639 120.570 -0.030 0.000 2.330 4 I HA 0.425 4.595 4.170 0.000 0.000 0.289 4 I C -0.124 175.972 176.117 -0.035 0.000 1.001 4 I CA -0.455 60.829 61.300 -0.027 0.000 1.193 4 I CB 1.478 39.465 38.000 -0.022 0.000 1.345 4 I HN 0.486 nan 8.210 nan 0.000 0.461 5 L N 6.029 127.233 121.223 -0.032 0.000 2.464 5 L HA 0.294 4.634 4.340 0.000 0.000 0.264 5 L C 0.819 177.669 176.870 -0.032 0.000 1.199 5 L CA -0.233 54.584 54.840 -0.037 0.000 0.818 5 L CB 0.523 42.566 42.059 -0.026 0.000 1.102 5 L HN 0.640 nan 8.230 nan 0.000 0.473 6 L N -0.732 120.469 121.223 -0.037 0.000 2.777 6 L HA 0.273 4.613 4.340 0.000 0.000 0.172 6 L C 0.383 177.238 176.870 -0.026 0.000 1.179 6 L CA -0.126 54.694 54.840 -0.032 0.000 0.859 6 L CB -0.068 41.967 42.059 -0.041 0.000 1.269 6 L HN 0.500 nan 8.230 nan 0.000 0.511 7 E N 2.005 122.188 120.200 -0.029 0.000 2.366 7 E HA 0.175 4.525 4.350 0.000 0.000 0.266 7 E C -2.283 174.313 176.600 -0.007 0.000 1.051 7 E CA -1.879 54.511 56.400 -0.018 0.000 0.884 7 E CB 0.351 30.039 29.700 -0.020 0.000 1.006 7 E HN 0.033 nan 8.360 nan 0.000 0.417 8 P HA 0.109 nan 4.420 nan 0.000 0.276 8 P C -0.796 176.517 177.300 0.021 0.000 1.235 8 P CA 0.130 63.235 63.100 0.008 0.000 0.772 8 P CB 0.687 32.391 31.700 0.007 0.000 0.871 9 L N 1.194 122.435 121.223 0.029 0.000 2.256 9 L HA 0.471 4.811 4.340 0.000 0.000 0.261 9 L C 0.694 177.592 176.870 0.046 0.000 1.022 9 L CA -1.156 53.714 54.840 0.050 0.000 0.828 9 L CB 1.501 43.601 42.059 0.068 0.000 1.374 9 L HN 0.296 nan 8.230 nan 0.000 0.436 10 E N 1.225 121.459 120.200 0.057 0.000 2.259 10 E HA 0.055 4.405 4.350 0.000 0.000 0.281 10 E C -0.074 176.554 176.600 0.047 0.000 1.037 10 E CA 0.186 56.613 56.400 0.045 0.000 0.854 10 E CB 0.703 30.427 29.700 0.041 0.000 1.051 10 E HN 0.652 nan 8.360 nan 0.000 0.409 11 N N 2.745 121.466 118.700 0.035 0.000 2.972 11 N HA -0.248 4.492 4.740 0.000 0.000 0.225 11 N C -0.923 174.608 175.510 0.035 0.000 0.883 11 N CA 1.773 54.843 53.050 0.033 0.000 1.010 11 N CB -1.422 37.086 38.487 0.036 0.000 1.052 11 N HN 0.489 nan 8.380 nan 0.000 0.598 12 L N -5.405 115.840 121.223 0.037 0.000 2.635 12 L HA 0.727 5.067 4.340 0.000 0.000 0.251 12 L C 0.618 177.504 176.870 0.026 0.000 1.056 12 L CA -0.374 54.484 54.840 0.031 0.000 0.936 12 L CB 1.024 43.106 42.059 0.039 0.000 1.162 12 L HN -0.000 nan 8.230 nan 0.000 0.481 13 G N -0.170 108.641 108.800 0.019 0.000 2.894 13 G HA2 0.075 4.035 3.960 0.000 0.000 0.202 13 G HA3 0.075 4.035 3.960 0.000 0.000 0.202 13 G C 0.075 174.978 174.900 0.006 0.000 1.130 13 G CA -0.070 45.039 45.100 0.015 0.000 0.820 13 G HN 0.522 nan 8.290 nan 0.000 0.647 14 D N 2.368 122.771 120.400 0.005 0.000 2.661 14 D HA 0.058 4.698 4.640 0.000 0.000 0.244 14 D C 1.436 177.734 176.300 -0.003 0.000 1.196 14 D CA 0.369 54.370 54.000 0.001 0.000 0.881 14 D CB 1.223 42.024 40.800 0.001 0.000 1.141 14 D HN 0.244 nan 8.370 nan 0.000 0.530 15 V N 1.546 121.456 119.914 -0.006 0.000 3.803 15 V HA 0.168 4.288 4.120 0.000 0.000 0.300 15 V C 1.636 177.723 176.094 -0.011 0.000 1.111 15 V CA 0.461 62.755 62.300 -0.011 0.000 1.189 15 V CB 0.139 31.954 31.823 -0.013 0.000 1.118 15 V HN 0.868 nan 8.190 nan 0.000 0.486 16 G N 0.227 109.018 108.800 -0.014 0.000 2.256 16 G HA2 -0.359 3.601 3.960 0.000 0.000 0.279 16 G HA3 -0.359 3.601 3.960 0.000 0.000 0.279 16 G C 0.428 175.323 174.900 -0.009 0.000 0.998 16 G CA 1.113 46.206 45.100 -0.012 0.000 0.720 16 G HN 1.379 nan 8.290 nan 0.000 0.521 17 Q N 0.134 119.929 119.800 -0.009 0.000 2.296 17 Q HA 0.474 4.814 4.340 0.000 0.000 0.257 17 Q C -0.006 175.990 176.000 -0.007 0.000 0.942 17 Q CA -0.599 55.201 55.803 -0.006 0.000 0.939 17 Q CB 1.158 29.894 28.738 -0.002 0.000 1.198 17 Q HN 0.121 nan 8.270 nan 0.000 0.429 18 V N 5.232 125.143 119.914 -0.006 0.000 2.427 18 V HA 0.201 4.321 4.120 0.000 0.000 0.268 18 V C -0.060 176.032 176.094 -0.002 0.000 1.046 18 V CA -0.085 62.211 62.300 -0.006 0.000 0.970 18 V CB 1.039 32.859 31.823 -0.005 0.000 1.001 18 V HN 0.553 nan 8.190 nan 0.000 0.476 19 V N 5.185 125.097 119.914 -0.004 0.000 2.876 19 V HA 0.585 4.705 4.120 0.000 0.000 0.312 19 V C -1.238 174.859 176.094 0.005 0.000 1.085 19 V CA -0.852 61.451 62.300 0.004 0.000 0.945 19 V CB 2.627 34.455 31.823 0.007 0.000 1.017 19 V HN 0.990 nan 8.190 nan 0.000 0.428 20 D N 5.528 125.937 120.400 0.015 0.000 2.313 20 D HA 0.443 5.083 4.640 0.000 0.000 0.239 20 D C 0.056 176.378 176.300 0.037 0.000 1.142 20 D CA -0.137 53.875 54.000 0.020 0.000 0.847 20 D CB 1.460 42.272 40.800 0.020 0.000 1.082 20 D HN 0.599 nan 8.370 nan 0.000 0.480 21 V N -0.706 119.233 119.914 0.042 0.000 3.204 21 V HA 0.634 4.754 4.120 0.000 0.000 0.316 21 V C 0.018 176.169 176.094 0.096 0.000 1.160 21 V CA -1.399 60.954 62.300 0.087 0.000 1.044 21 V CB 1.204 33.070 31.823 0.072 0.000 1.136 21 V HN 0.268 nan 8.190 nan 0.000 0.455 22 K N 2.121 122.613 120.400 0.155 0.000 2.379 22 K HA 0.391 4.711 4.320 0.000 0.000 0.284 22 K C -1.942 174.729 176.600 0.117 0.000 1.044 22 K CA -1.630 54.730 56.287 0.122 0.000 0.974 22 K CB 1.000 33.574 32.500 0.124 0.000 0.962 22 K HN 0.508 nan 8.250 nan 0.000 0.474 23 P HA -0.257 nan 4.420 nan 0.000 0.219 23 P C 0.918 178.266 177.300 0.080 0.000 1.161 23 P CA 1.884 65.019 63.100 0.059 0.000 0.909 23 P CB 0.103 31.828 31.700 0.042 0.000 0.793 24 G N -1.803 107.051 108.800 0.089 0.000 2.459 24 G HA2 -0.330 3.630 3.960 0.000 0.000 0.217 24 G HA3 -0.330 3.630 3.960 0.000 0.000 0.217 24 G C 1.585 176.596 174.900 0.184 0.000 1.183 24 G CA 0.849 46.012 45.100 0.105 0.000 0.776 24 G HN 0.299 nan 8.290 nan 0.000 0.552 25 Y N 1.617 121.940 120.300 0.037 0.000 2.114 25 Y HA -0.183 4.367 4.550 -0.000 0.000 0.282 25 Y C 3.125 179.084 175.900 0.097 0.000 1.165 25 Y CA 1.179 59.318 58.100 0.064 0.000 1.148 25 Y CB -0.089 38.397 38.460 0.043 0.000 0.972 25 Y HN 0.312 nan 8.280 nan 0.000 0.504 26 A N 0.773 123.648 122.820 0.092 0.000 1.851 26 A HA -0.257 4.063 4.320 0.000 0.000 0.216 26 A C 2.220 179.812 177.584 0.013 0.000 1.195 26 A CA 1.983 54.000 52.037 -0.033 0.000 0.622 26 A CB -0.900 18.093 19.000 -0.011 0.000 0.831 26 A HN 0.492 nan 8.150 nan 0.000 0.444 27 R N -0.716 119.815 120.500 0.052 0.000 2.083 27 R HA -0.108 4.232 4.340 0.000 0.000 0.237 27 R C 0.978 177.319 176.300 0.069 0.000 1.137 27 R CA 1.623 57.752 56.100 0.049 0.000 0.951 27 R CB -0.273 30.057 30.300 0.049 0.000 0.851 27 R HN 0.536 nan 8.270 nan 0.000 0.434 28 N N -1.398 117.377 118.700 0.125 0.000 2.236 28 N HA -0.025 4.715 4.740 0.000 0.000 0.196 28 N C 0.207 175.862 175.510 0.241 0.000 1.114 28 N CA 0.374 53.512 53.050 0.147 0.000 0.859 28 N CB 0.782 39.349 38.487 0.132 0.000 0.982 28 N HN 0.235 nan 8.380 nan 0.000 0.493 29 Y N 0.335 120.688 120.300 0.089 0.000 3.284 29 Y HA 0.252 4.802 4.550 -0.000 0.000 0.165 29 Y C 1.836 177.725 175.900 -0.019 0.000 0.881 29 Y CA -0.044 58.114 58.100 0.096 0.000 1.837 29 Y CB -0.401 38.246 38.460 0.313 0.000 1.398 29 Y HN -0.264 nan 8.280 nan 0.000 0.336 30 L N 0.382 121.532 121.223 -0.122 0.000 1.978 30 L HA -0.273 4.067 4.340 0.000 0.000 0.218 30 L C 2.270 179.021 176.870 -0.200 0.000 1.075 30 L CA 1.960 56.637 54.840 -0.271 0.000 0.767 30 L CB -1.010 40.853 42.059 -0.327 0.000 0.890 30 L HN 0.361 nan 8.230 nan 0.000 0.434 31 L N 0.129 121.278 121.223 -0.124 0.000 2.027 31 L HA -0.070 4.270 4.340 0.000 0.000 0.206 31 L C -0.257 176.564 176.870 -0.083 0.000 1.074 31 L CA 1.984 56.772 54.840 -0.086 0.000 0.745 31 L CB -1.473 40.556 42.059 -0.049 0.000 0.898 31 L HN 0.054 nan 8.230 nan 0.000 0.433 32 P HA -0.120 nan 4.420 nan 0.000 0.218 32 P C 1.009 178.249 177.300 -0.101 0.000 1.149 32 P CA 1.446 64.510 63.100 -0.060 0.000 0.817 32 P CB -0.023 31.665 31.700 -0.020 0.000 0.785 33 R N -1.407 118.983 120.500 -0.184 0.000 2.334 33 R HA 0.256 4.596 4.340 0.000 0.000 0.220 33 R C 0.858 177.058 176.300 -0.166 0.000 0.917 33 R CA 0.534 56.508 56.100 -0.211 0.000 1.073 33 R CB -0.451 29.616 30.300 -0.389 0.000 1.056 33 R HN 0.106 nan 8.270 nan 0.000 0.506 34 G N 1.770 110.488 108.800 -0.136 0.000 2.323 34 G HA2 -0.244 3.716 3.960 0.000 0.000 0.292 34 G HA3 -0.244 3.716 3.960 0.000 0.000 0.292 34 G C 0.422 175.256 174.900 -0.111 0.000 1.040 34 G CA 0.040 45.078 45.100 -0.103 0.000 0.942 34 G HN 0.334 nan 8.290 nan 0.000 0.506 35 L N -1.305 119.831 121.223 -0.146 0.000 2.640 35 L HA 0.604 4.944 4.340 0.000 0.000 0.230 35 L C 1.215 178.022 176.870 -0.104 0.000 1.123 35 L CA 0.760 55.523 54.840 -0.129 0.000 0.900 35 L CB -0.155 41.803 42.059 -0.170 0.000 1.146 35 L HN 0.769 nan 8.230 nan 0.000 0.484 36 A N -0.614 122.144 122.820 -0.103 0.000 2.515 36 A HA 0.713 5.033 4.320 0.000 0.000 0.292 36 A C -1.449 176.092 177.584 -0.071 0.000 1.065 36 A CA -0.415 51.572 52.037 -0.084 0.000 0.641 36 A CB 1.441 20.381 19.000 -0.100 0.000 1.306 36 A HN -0.220 nan 8.150 nan 0.000 0.441 37 V N -0.111 119.770 119.914 -0.055 0.000 3.130 37 V HA 0.501 4.621 4.120 0.000 0.000 0.310 37 V C -0.994 175.078 176.094 -0.036 0.000 1.158 37 V CA -0.751 61.523 62.300 -0.043 0.000 1.029 37 V CB 1.838 33.640 31.823 -0.034 0.000 1.057 37 V HN 0.803 nan 8.190 nan 0.000 0.436 38 L N 2.266 123.472 121.223 -0.028 0.000 2.500 38 L HA 0.370 4.710 4.340 0.000 0.000 0.272 38 L C 1.123 177.983 176.870 -0.017 0.000 1.149 38 L CA 0.439 55.267 54.840 -0.021 0.000 0.897 38 L CB -0.221 41.829 42.059 -0.015 0.000 1.178 38 L HN 0.764 nan 8.230 nan 0.000 0.473 39 A N 2.601 125.412 122.820 -0.015 0.000 3.125 39 A HA 0.275 4.595 4.320 0.000 0.000 0.272 39 A C 0.842 178.421 177.584 -0.008 0.000 1.976 39 A CA -0.018 52.012 52.037 -0.012 0.000 1.502 39 A CB -1.478 17.516 19.000 -0.009 0.000 0.959 39 A HN 0.746 nan 8.150 nan 0.000 0.608 40 T N -2.179 112.370 114.554 -0.009 0.000 2.837 40 T HA 0.387 4.737 4.350 0.000 0.000 0.285 40 T C 0.772 175.469 174.700 -0.006 0.000 0.984 40 T CA -0.379 61.717 62.100 -0.007 0.000 1.049 40 T CB 1.149 70.013 68.868 -0.007 0.000 0.947 40 T HN 0.577 nan 8.240 nan 0.000 0.472 41 E N 1.578 121.775 120.200 -0.005 0.000 2.172 41 E HA -0.288 4.062 4.350 0.000 0.000 0.213 41 E C 2.141 178.738 176.600 -0.005 0.000 1.051 41 E CA 1.843 58.240 56.400 -0.004 0.000 0.860 41 E CB -0.366 29.332 29.700 -0.003 0.000 0.755 41 E HN 0.767 nan 8.360 nan 0.000 0.462 42 S N 0.709 116.406 115.700 -0.005 0.000 2.377 42 S HA -0.246 4.224 4.470 0.000 0.000 0.224 42 S C 1.725 176.321 174.600 -0.007 0.000 1.042 42 S CA 1.901 60.098 58.200 -0.006 0.000 1.086 42 S CB -0.300 62.897 63.200 -0.006 0.000 0.995 42 S HN 0.246 nan 8.310 nan 0.000 0.428 43 N N 1.339 120.034 118.700 -0.009 0.000 2.142 43 N HA -0.031 4.709 4.740 0.000 0.000 0.186 43 N C 1.953 177.457 175.510 -0.010 0.000 1.023 43 N CA 1.141 54.184 53.050 -0.010 0.000 0.852 43 N CB -0.818 37.661 38.487 -0.013 0.000 0.998 43 N HN 0.420 nan 8.380 nan 0.000 0.424 44 L N 1.961 123.179 121.223 -0.009 0.000 1.990 44 L HA -0.263 4.077 4.340 0.000 0.000 0.213 44 L C 2.568 179.434 176.870 -0.006 0.000 1.072 44 L CA 1.800 56.635 54.840 -0.008 0.000 0.755 44 L CB -0.228 41.828 42.059 -0.006 0.000 0.889 44 L HN 0.267 nan 8.230 nan 0.000 0.432 45 K N -0.603 119.794 120.400 -0.006 0.000 2.062 45 K HA -0.084 4.236 4.320 0.000 0.000 0.205 45 K C 1.956 178.553 176.600 -0.005 0.000 1.051 45 K CA 1.215 57.499 56.287 -0.005 0.000 0.941 45 K CB -0.619 31.879 32.500 -0.004 0.000 0.719 45 K HN 0.274 nan 8.250 nan 0.000 0.440 46 A N 1.759 124.575 122.820 -0.006 0.000 2.024 46 A HA -0.124 4.196 4.320 0.000 0.000 0.220 46 A C 2.171 179.751 177.584 -0.008 0.000 1.164 46 A CA 1.472 53.505 52.037 -0.007 0.000 0.643 46 A CB -0.592 18.403 19.000 -0.008 0.000 0.806 46 A HN 0.434 nan 8.150 nan 0.000 0.451 47 L N -0.470 120.748 121.223 -0.008 0.000 1.988 47 L HA -0.105 4.235 4.340 0.000 0.000 0.207 47 L C 2.258 179.123 176.870 -0.007 0.000 1.071 47 L CA 2.575 57.410 54.840 -0.008 0.000 0.744 47 L CB -0.610 41.443 42.059 -0.009 0.000 0.893 47 L HN 0.358 nan 8.230 nan 0.000 0.433 48 E N 0.448 120.645 120.200 -0.006 0.000 2.169 48 E HA -0.327 4.023 4.350 0.000 0.000 0.202 48 E C 1.966 178.563 176.600 -0.004 0.000 1.016 48 E CA 1.626 58.023 56.400 -0.004 0.000 0.817 48 E CB -0.454 29.244 29.700 -0.003 0.000 0.736 48 E HN 0.660 nan 8.360 nan 0.000 0.462 49 A N 1.452 124.269 122.820 -0.005 0.000 1.842 49 A HA -0.224 4.096 4.320 0.000 0.000 0.217 49 A C 2.231 179.812 177.584 -0.005 0.000 1.206 49 A CA 2.188 54.222 52.037 -0.004 0.000 0.630 49 A CB -0.799 18.198 19.000 -0.005 0.000 0.839 49 A HN 0.323 nan 8.150 nan 0.000 0.447 50 R N -0.649 119.847 120.500 -0.006 0.000 2.355 50 R HA -0.087 4.253 4.340 0.000 0.000 0.219 50 R C 1.601 177.897 176.300 -0.006 0.000 1.107 50 R CA 0.835 56.931 56.100 -0.007 0.000 1.021 50 R CB -0.393 29.902 30.300 -0.009 0.000 0.852 50 R HN 0.497 nan 8.270 nan 0.000 0.475 51 I N 1.019 121.586 120.570 -0.005 0.000 2.315 51 I HA -0.181 3.989 4.170 0.000 0.000 0.233 51 I C 2.574 178.690 176.117 -0.003 0.000 1.067 51 I CA 1.308 62.606 61.300 -0.004 0.000 1.376 51 I CB -1.143 36.855 38.000 -0.003 0.000 1.143 51 I HN 0.165 nan 8.210 nan 0.000 0.421 52 R N 2.169 122.668 120.500 -0.002 0.000 2.070 52 R HA -0.087 4.253 4.340 0.000 0.000 0.232 52 R C 2.349 178.649 176.300 -0.001 0.000 1.138 52 R CA 1.667 57.766 56.100 -0.001 0.000 0.936 52 R CB -1.296 29.004 30.300 -0.000 0.000 0.839 52 R HN 0.209 nan 8.270 nan 0.000 0.429 53 A N 0.843 123.662 122.820 -0.001 0.000 1.969 53 A HA -0.302 4.018 4.320 0.000 0.000 0.223 53 A C 2.259 179.842 177.584 -0.002 0.000 1.218 53 A CA 2.199 54.235 52.037 -0.002 0.000 0.667 53 A CB -0.715 18.283 19.000 -0.003 0.000 0.826 53 A HN 0.635 nan 8.150 nan 0.000 0.472 54 Q N -1.569 118.229 119.800 -0.003 0.000 2.391 54 Q HA 0.240 4.580 4.340 0.000 0.000 0.211 54 Q C 1.990 177.989 176.000 -0.002 0.000 0.908 54 Q CA 0.911 56.711 55.803 -0.004 0.000 0.920 54 Q CB -0.086 28.648 28.738 -0.007 0.000 1.056 54 Q HN 0.594 nan 8.270 nan 0.000 0.523 55 A N 1.684 124.504 122.820 -0.000 0.000 2.121 55 A HA -0.158 4.162 4.320 0.000 0.000 0.218 55 A C 1.895 179.482 177.584 0.006 0.000 1.154 55 A CA 1.610 53.648 52.037 0.002 0.000 0.679 55 A CB -0.155 18.846 19.000 0.002 0.000 0.795 55 A HN 0.466 nan 8.150 nan 0.000 0.458 56 K N -1.768 118.635 120.400 0.005 0.000 2.403 56 K HA 0.203 4.523 4.320 0.000 0.000 0.199 56 K C 1.939 178.544 176.600 0.009 0.000 1.199 56 K CA 0.096 56.388 56.287 0.008 0.000 0.924 56 K CB -0.225 32.279 32.500 0.006 0.000 1.137 56 K HN 0.155 nan 8.250 nan 0.000 0.510 57 R N 1.084 121.587 120.500 0.005 0.000 2.193 57 R HA 0.034 4.374 4.340 0.000 0.000 0.229 57 R C 1.918 178.221 176.300 0.005 0.000 1.110 57 R CA 0.942 57.045 56.100 0.004 0.000 0.988 57 R CB -0.051 30.249 30.300 0.000 0.000 0.871 57 R HN 0.384 nan 8.270 nan 0.000 0.458 58 L N -0.675 120.551 121.223 0.005 0.000 2.477 58 L HA 0.228 4.568 4.340 0.000 0.000 0.220 58 L C 1.481 178.366 176.870 0.025 0.000 1.106 58 L CA 0.501 55.343 54.840 0.003 0.000 0.851 58 L CB 0.159 42.214 42.059 -0.008 0.000 0.994 58 L HN 0.102 nan 8.230 nan 0.000 0.462 59 A N -0.926 121.910 122.820 0.027 0.000 2.302 59 A HA -0.005 4.315 4.320 0.000 0.000 0.219 59 A C 1.693 179.298 177.584 0.035 0.000 1.243 59 A CA 0.435 52.494 52.037 0.038 0.000 0.856 59 A CB -0.156 18.859 19.000 0.025 0.000 0.893 59 A HN 0.461 nan 8.150 nan 0.000 0.491 60 E N 0.721 120.940 120.200 0.032 0.000 2.045 60 E HA -0.040 4.310 4.350 0.000 0.000 0.190 60 E C 1.616 178.239 176.600 0.038 0.000 0.968 60 E CA 0.946 57.363 56.400 0.027 0.000 0.813 60 E CB -0.120 29.591 29.700 0.018 0.000 0.780 60 E HN 0.384 nan 8.360 nan 0.000 0.455 61 R N 0.429 120.961 120.500 0.053 0.000 2.357 61 R HA 0.039 4.379 4.340 0.000 0.000 0.202 61 R C 1.705 178.076 176.300 0.118 0.000 1.047 61 R CA 0.583 56.729 56.100 0.077 0.000 1.034 61 R CB -0.072 30.272 30.300 0.074 0.000 0.875 61 R HN -0.028 nan 8.270 nan 0.000 0.473 62 K N -0.120 120.335 120.400 0.091 0.000 2.335 62 K HA 0.221 4.541 4.320 0.000 0.000 0.195 62 K C 1.430 178.024 176.600 -0.009 0.000 1.058 62 K CA 0.886 57.195 56.287 0.037 0.000 0.988 62 K CB 0.399 32.943 32.500 0.073 0.000 0.880 62 K HN 0.147 nan 8.250 nan 0.000 0.513 63 A N 1.065 123.892 122.820 0.010 0.000 2.072 63 A HA 0.009 4.329 4.320 0.000 0.000 0.216 63 A C 1.436 179.023 177.584 0.004 0.000 1.156 63 A CA 0.793 52.832 52.037 0.004 0.000 0.701 63 A CB 0.016 19.022 19.000 0.009 0.000 0.816 63 A HN 0.189 nan 8.150 nan 0.000 0.458 64 E N -0.334 119.872 120.200 0.011 0.000 2.364 64 E HA 0.193 4.543 4.350 0.000 0.000 0.196 64 E C 1.824 178.434 176.600 0.016 0.000 0.990 64 E CA 0.869 57.279 56.400 0.018 0.000 0.886 64 E CB -0.407 29.309 29.700 0.027 0.000 0.866 64 E HN 0.503 nan 8.360 nan 0.000 0.493 65 A N 1.121 123.938 122.820 -0.005 0.000 2.167 65 A HA -0.051 4.269 4.320 0.000 0.000 0.214 65 A C 1.744 179.308 177.584 -0.034 0.000 1.151 65 A CA 0.785 52.806 52.037 -0.028 0.000 0.735 65 A CB 0.063 18.997 19.000 -0.109 0.000 0.802 65 A HN -0.056 nan 8.150 nan 0.000 0.467 66 E N -0.261 119.921 120.200 -0.028 0.000 2.290 66 E HA 0.068 4.418 4.350 0.000 0.000 0.197 66 E C 1.141 177.740 176.600 -0.001 0.000 0.948 66 E CA 0.295 56.682 56.400 -0.022 0.000 0.895 66 E CB -0.016 29.667 29.700 -0.029 0.000 0.865 66 E HN 0.550 nan 8.360 nan 0.000 0.486 67 R N 0.692 121.196 120.500 0.006 0.000 2.449 67 R HA 0.171 4.511 4.340 0.000 0.000 0.262 67 R C 1.392 177.706 176.300 0.024 0.000 1.006 67 R CA 0.021 56.129 56.100 0.013 0.000 1.104 67 R CB 0.238 30.546 30.300 0.013 0.000 1.206 67 R HN 0.031 nan 8.270 nan 0.000 0.538 68 L N -1.088 120.153 121.223 0.030 0.000 2.775 68 L HA 0.186 4.526 4.340 0.000 0.000 0.175 68 L C 1.868 178.767 176.870 0.049 0.000 1.110 68 L CA 0.536 55.406 54.840 0.051 0.000 0.862 68 L CB -0.212 41.893 42.059 0.077 0.000 1.381 68 L HN -0.188 nan 8.230 nan 0.000 0.499 69 K N 0.154 120.580 120.400 0.044 0.000 2.144 69 K HA -0.233 4.087 4.320 0.000 0.000 0.209 69 K C 1.254 177.871 176.600 0.029 0.000 1.047 69 K CA 1.991 58.301 56.287 0.039 0.000 0.927 69 K CB -0.100 32.412 32.500 0.019 0.000 0.716 69 K HN 0.425 nan 8.250 nan 0.000 0.454 70 E N 0.472 120.685 120.200 0.021 0.000 2.515 70 E HA -0.140 4.210 4.350 0.000 0.000 0.201 70 E C 1.726 178.338 176.600 0.020 0.000 1.071 70 E CA 1.059 57.469 56.400 0.017 0.000 0.880 70 E CB -0.108 29.599 29.700 0.012 0.000 0.828 70 E HN 0.719 nan 8.360 nan 0.000 0.540 71 I N -4.425 116.162 120.570 0.027 0.000 3.873 71 I HA 0.016 4.186 4.170 0.000 0.000 0.284 71 I C 1.447 177.585 176.117 0.036 0.000 1.186 71 I CA -0.235 61.083 61.300 0.030 0.000 1.362 71 I CB -0.008 38.012 38.000 0.034 0.000 1.432 71 I HN -0.159 nan 8.210 nan 0.000 0.454 72 L N 1.873 123.118 121.223 0.036 0.000 2.465 72 L HA -0.019 4.321 4.340 0.000 0.000 0.224 72 L C 2.358 179.243 176.870 0.025 0.000 1.145 72 L CA 1.580 56.435 54.840 0.025 0.000 0.834 72 L CB -1.366 40.698 42.059 0.008 0.000 0.944 72 L HN 0.492 nan 8.230 nan 0.000 0.451 73 E N 0.650 120.867 120.200 0.028 0.000 2.112 73 E HA -0.147 4.203 4.350 0.000 0.000 0.190 73 E C 1.678 178.292 176.600 0.023 0.000 0.979 73 E CA 1.284 57.699 56.400 0.025 0.000 0.814 73 E CB 0.196 29.909 29.700 0.023 0.000 0.762 73 E HN 0.443 nan 8.360 nan 0.000 0.460 74 N N -0.638 118.076 118.700 0.023 0.000 2.432 74 N HA 0.100 4.840 4.740 0.000 0.000 0.174 74 N C -0.488 175.039 175.510 0.027 0.000 1.037 74 N CA -0.050 53.012 53.050 0.021 0.000 0.892 74 N CB 0.226 38.723 38.487 0.016 0.000 1.049 74 N HN 0.115 nan 8.380 nan 0.000 0.442 75 L N 1.655 122.900 121.223 0.038 0.000 2.349 75 L HA 0.379 4.719 4.340 0.000 0.000 0.275 75 L C -0.067 176.836 176.870 0.056 0.000 1.115 75 L CA -0.154 54.722 54.840 0.061 0.000 0.820 75 L CB 0.575 42.692 42.059 0.097 0.000 1.135 75 L HN 0.211 nan 8.230 nan 0.000 0.445 76 T N 2.240 116.833 114.554 0.065 0.000 2.863 76 T HA 0.460 4.810 4.350 0.000 0.000 0.285 76 T C 1.107 175.838 174.700 0.053 0.000 1.009 76 T CA -0.800 61.326 62.100 0.043 0.000 0.989 76 T CB 1.099 69.988 68.868 0.034 0.000 1.004 76 T HN 0.555 nan 8.240 nan 0.000 0.455 77 L N 1.350 122.574 121.223 0.001 0.000 2.034 77 L HA 0.170 4.510 4.340 0.000 0.000 0.203 77 L C 0.512 177.383 176.870 0.002 0.000 1.074 77 L CA 0.442 55.257 54.840 -0.041 0.000 0.748 77 L CB -0.560 41.438 42.059 -0.102 0.000 0.905 77 L HN 1.013 nan 8.230 nan 0.000 0.439 78 T N 1.454 116.013 114.554 0.008 0.000 2.058 78 T HA -0.081 4.269 4.350 0.000 0.000 0.581 78 T C -0.499 174.206 174.700 0.009 0.000 0.892 78 T CA -0.207 61.902 62.100 0.016 0.000 3.090 78 T CB -0.841 68.042 68.868 0.025 0.000 1.855 78 T HN 0.020 nan 8.240 nan 0.000 0.478 79 I N 4.599 125.177 120.570 0.014 0.000 2.353 79 I HA 0.307 4.477 4.170 0.000 0.000 0.293 79 I C -1.774 174.351 176.117 0.015 0.000 0.992 79 I CA -2.854 58.453 61.300 0.011 0.000 1.268 79 I CB 1.272 39.282 38.000 0.018 0.000 1.387 79 I HN 0.201 nan 8.210 nan 0.000 0.478 80 P HA 0.064 nan 4.420 nan 0.000 0.246 80 P C 0.069 177.372 177.300 0.006 0.000 1.686 80 P CA -0.014 63.089 63.100 0.005 0.000 0.867 80 P CB -0.155 31.545 31.700 -0.000 0.000 1.733 81 V N 1.243 121.169 119.914 0.019 0.000 2.509 81 V HA -0.072 4.048 4.120 0.000 0.000 0.297 81 V C 1.331 177.439 176.094 0.023 0.000 1.014 81 V CA 0.272 62.590 62.300 0.031 0.000 1.127 81 V CB -0.296 31.561 31.823 0.057 0.000 0.925 81 V HN 0.249 nan 8.190 nan 0.000 0.480 82 R N 4.164 124.662 120.500 -0.003 0.000 2.291 82 R HA 0.500 4.840 4.340 0.000 0.000 0.333 82 R C -0.006 176.277 176.300 -0.029 0.000 1.082 82 R CA 0.417 56.472 56.100 -0.075 0.000 0.948 82 R CB 0.104 30.313 30.300 -0.152 0.000 1.009 82 R HN 0.891 nan 8.270 nan 0.000 0.460 83 A N 2.370 125.219 122.820 0.049 0.000 2.535 83 A HA 0.766 5.086 4.320 0.000 0.000 0.296 83 A C -0.873 176.925 177.584 0.357 0.000 1.248 83 A CA -0.503 51.751 52.037 0.363 0.000 0.686 83 A CB 1.703 20.861 19.000 0.262 0.000 1.315 83 A HN 0.636 nan 8.150 nan 0.000 0.460 84 G N -0.247 108.800 108.800 0.412 0.000 2.954 84 G HA2 0.524 4.484 3.960 0.000 0.000 0.290 84 G HA3 0.524 4.484 3.960 0.000 0.000 0.290 84 G C -0.067 174.898 174.900 0.108 0.000 1.574 84 G CA 0.534 45.773 45.100 0.232 0.000 1.088 84 G HN 0.797 nan 8.290 nan 0.000 0.557 85 E N 0.457 120.700 120.200 0.072 0.000 3.397 85 E HA -0.276 4.074 4.350 0.000 0.000 0.365 85 E C 1.684 178.301 176.600 0.028 0.000 1.403 85 E CA 2.372 58.794 56.400 0.037 0.000 1.492 85 E CB -1.397 28.319 29.700 0.025 0.000 1.589 85 E HN 0.505 nan 8.360 nan 0.000 0.428 86 T N 1.215 115.778 114.554 0.016 0.000 3.207 86 T HA 0.052 4.402 4.350 0.000 0.000 0.229 86 T C 0.755 175.460 174.700 0.009 0.000 0.999 86 T CA 0.850 62.955 62.100 0.008 0.000 1.386 86 T CB -0.107 68.760 68.868 -0.003 0.000 1.130 86 T HN 0.027 nan 8.240 nan 0.000 0.435 87 K N 2.472 122.857 120.400 -0.025 0.000 2.447 87 K HA 0.101 4.421 4.320 0.000 0.000 0.281 87 K C -0.038 176.511 176.600 -0.085 0.000 1.031 87 K CA -0.052 56.196 56.287 -0.064 0.000 1.019 87 K CB -0.374 32.053 32.500 -0.122 0.000 0.918 87 K HN 0.134 nan 8.250 nan 0.000 0.476 88 I N 4.500 125.060 120.570 -0.017 0.000 3.322 88 I HA -0.028 4.142 4.170 0.000 0.000 0.296 88 I C 1.015 177.115 176.117 -0.027 0.000 1.101 88 I CA 0.009 61.365 61.300 0.093 0.000 1.166 88 I CB -0.106 37.964 38.000 0.117 0.000 1.475 88 I HN 0.675 nan 8.210 nan 0.000 0.665 89 Y N 0.652 120.959 120.300 0.012 0.000 2.500 89 Y HA 0.300 4.850 4.550 -0.000 0.000 0.284 89 Y C 1.407 177.312 175.900 0.007 0.000 1.118 89 Y CA -0.088 58.017 58.100 0.008 0.000 1.241 89 Y CB -0.053 38.411 38.460 0.007 0.000 1.171 89 Y HN 0.555 nan 8.280 nan 0.000 0.540 90 G N 0.520 109.422 108.800 0.170 0.000 3.003 90 G HA2 0.374 4.334 3.960 0.000 0.000 0.293 90 G HA3 0.374 4.334 3.960 0.000 0.000 0.293 90 G C -0.658 174.280 174.900 0.063 0.000 1.553 90 G CA -0.526 44.628 45.100 0.090 0.000 1.078 90 G HN 0.120 nan 8.290 nan 0.000 0.550 91 S N 0.583 116.308 115.700 0.041 0.000 2.631 91 S HA -0.049 4.421 4.470 0.000 0.000 0.311 91 S C 0.564 175.176 174.600 0.020 0.000 1.254 91 S CA -0.093 58.123 58.200 0.027 0.000 1.039 91 S CB 1.390 64.594 63.200 0.007 0.000 0.753 91 S HN 1.383 nan 8.310 nan 0.000 0.494 92 V N 5.275 125.198 119.914 0.015 0.000 2.356 92 V HA 0.436 4.556 4.120 0.000 0.000 0.258 92 V C 0.752 176.836 176.094 -0.017 0.000 1.065 92 V CA 0.205 62.508 62.300 0.005 0.000 0.935 92 V CB -0.186 31.646 31.823 0.016 0.000 1.061 92 V HN 1.232 nan 8.190 nan 0.000 0.484 93 T N 3.997 118.542 114.554 -0.015 0.000 2.847 93 T HA 0.580 4.930 4.350 0.000 0.000 0.279 93 T C 1.500 176.184 174.700 -0.027 0.000 0.984 93 T CA -0.018 62.069 62.100 -0.022 0.000 0.988 93 T CB 1.598 70.457 68.868 -0.014 0.000 1.040 93 T HN 0.936 nan 8.240 nan 0.000 0.528 94 A N 1.086 123.889 122.820 -0.029 0.000 1.927 94 A HA -0.165 4.155 4.320 0.000 0.000 0.220 94 A C 2.304 179.870 177.584 -0.029 0.000 1.185 94 A CA 1.865 53.883 52.037 -0.032 0.000 0.639 94 A CB -1.014 17.976 19.000 -0.017 0.000 0.820 94 A HN 0.929 nan 8.150 nan 0.000 0.451 95 K N -0.515 119.874 120.400 -0.018 0.000 2.218 95 K HA -0.179 4.141 4.320 0.000 0.000 0.205 95 K C 1.182 177.769 176.600 -0.021 0.000 1.046 95 K CA 1.533 57.811 56.287 -0.015 0.000 0.933 95 K CB -0.231 32.265 32.500 -0.008 0.000 0.728 95 K HN 0.625 nan 8.250 nan 0.000 0.454 96 D N 0.500 120.887 120.400 -0.023 0.000 2.201 96 D HA -0.022 4.618 4.640 0.000 0.000 0.209 96 D C 1.817 178.094 176.300 -0.038 0.000 0.961 96 D CA 0.715 54.700 54.000 -0.024 0.000 0.861 96 D CB -0.056 40.736 40.800 -0.014 0.000 0.997 96 D HN 0.183 nan 8.370 nan 0.000 0.486 97 I N 1.174 121.718 120.570 -0.043 0.000 3.083 97 I HA -0.119 4.051 4.170 0.000 0.000 0.273 97 I C 2.095 178.159 176.117 -0.087 0.000 1.297 97 I CA 0.363 61.626 61.300 -0.061 0.000 1.452 97 I CB -0.022 37.942 38.000 -0.061 0.000 1.078 97 I HN -0.061 nan 8.210 nan 0.000 0.484 98 A N 0.094 122.871 122.820 -0.072 0.000 1.993 98 A HA 0.004 4.324 4.320 0.000 0.000 0.202 98 A C 2.214 179.759 177.584 -0.064 0.000 1.461 98 A CA 0.188 52.179 52.037 -0.078 0.000 0.824 98 A CB -0.286 18.682 19.000 -0.053 0.000 1.024 98 A HN 0.289 nan 8.150 nan 0.000 0.507 99 E N 0.699 120.872 120.200 -0.044 0.000 2.012 99 E HA -0.187 4.163 4.350 0.000 0.000 0.197 99 E C 1.911 178.484 176.600 -0.044 0.000 1.007 99 E CA 1.410 57.790 56.400 -0.034 0.000 0.816 99 E CB -0.293 29.393 29.700 -0.022 0.000 0.762 99 E HN 0.440 nan 8.360 nan 0.000 0.451 100 A N 0.515 123.306 122.820 -0.048 0.000 2.272 100 A HA -0.125 4.196 4.320 0.000 0.000 0.213 100 A C 1.833 179.356 177.584 -0.101 0.000 1.183 100 A CA 1.153 53.157 52.037 -0.056 0.000 0.719 100 A CB -0.357 18.616 19.000 -0.046 0.000 0.771 100 A HN 0.406 nan 8.150 nan 0.000 0.484 101 L N -2.075 119.073 121.223 -0.124 0.000 2.435 101 L HA 0.240 4.580 4.340 0.000 0.000 0.195 101 L C 2.273 179.052 176.870 -0.150 0.000 1.072 101 L CA 2.191 56.904 54.840 -0.210 0.000 0.833 101 L CB -0.978 40.959 42.059 -0.204 0.000 1.081 101 L HN 0.165 nan 8.230 nan 0.000 0.485 102 S N 0.071 115.723 115.700 -0.081 0.000 2.370 102 S HA -0.145 4.325 4.470 0.000 0.000 0.226 102 S C 1.808 176.403 174.600 -0.008 0.000 1.033 102 S CA 1.274 59.455 58.200 -0.032 0.000 1.011 102 S CB -0.244 62.944 63.200 -0.020 0.000 0.852 102 S HN 0.540 nan 8.310 nan 0.000 0.457 103 R N 0.378 120.868 120.500 -0.016 0.000 2.449 103 R HA 0.237 4.577 4.340 0.000 0.000 0.262 103 R C 1.746 178.054 176.300 0.013 0.000 1.006 103 R CA 0.103 56.204 56.100 0.002 0.000 1.104 103 R CB 0.058 30.357 30.300 -0.003 0.000 1.206 103 R HN 0.528 nan 8.270 nan 0.000 0.538 104 Q N -1.124 118.685 119.800 0.016 0.000 2.404 104 Q HA 0.080 4.420 4.340 0.000 0.000 0.262 104 Q C 0.845 177.019 176.000 0.290 0.000 0.846 104 Q CA 0.234 56.082 55.803 0.075 0.000 0.978 104 Q CB 0.763 29.474 28.738 -0.046 0.000 1.156 104 Q HN 0.512 nan 8.270 nan 0.000 0.548 105 H N -2.474 116.591 119.070 -0.008 0.000 2.573 105 H HA 0.325 4.881 4.556 0.000 0.000 0.236 105 H C 0.528 175.854 175.328 -0.004 0.000 0.907 105 H CA 0.296 56.340 56.048 -0.007 0.000 1.058 105 H CB 1.946 31.702 29.762 -0.009 0.000 1.417 105 H HN 0.332 nan 8.280 nan 0.000 0.425 106 G N 1.311 110.186 108.800 0.124 0.000 2.183 106 G HA2 -0.198 3.762 3.960 0.000 0.000 0.168 106 G HA3 -0.198 3.762 3.960 0.000 0.000 0.168 106 G C -0.214 174.717 174.900 0.052 0.000 1.008 106 G CA 0.031 45.171 45.100 0.066 0.000 0.677 106 G HN 0.141 nan 8.290 nan 0.000 0.498 107 V N 1.842 121.788 119.914 0.054 0.000 2.509 107 V HA 0.586 4.706 4.120 0.000 0.000 0.284 107 V C 0.832 176.931 176.094 0.009 0.000 1.047 107 V CA 0.025 62.345 62.300 0.035 0.000 0.952 107 V CB 1.545 33.390 31.823 0.036 0.000 0.988 107 V HN 0.275 nan 8.190 nan 0.000 0.469 108 T N 6.384 120.953 114.554 0.025 0.000 2.817 108 T HA 0.663 5.013 4.350 0.000 0.000 0.293 108 T C -0.434 174.287 174.700 0.036 0.000 0.964 108 T CA -0.012 62.106 62.100 0.030 0.000 1.085 108 T CB 0.390 69.287 68.868 0.048 0.000 0.921 108 T HN 0.451 nan 8.240 nan 0.000 0.502 109 I N 0.878 121.455 120.570 0.011 0.000 2.569 109 I HA 0.346 4.516 4.170 0.000 0.000 0.290 109 I C -0.583 175.575 176.117 0.068 0.000 1.088 109 I CA -1.159 60.131 61.300 -0.018 0.000 1.047 109 I CB 1.463 39.336 38.000 -0.211 0.000 1.237 109 I HN 0.368 nan 8.210 nan 0.000 0.421 110 D N 7.962 128.507 120.400 0.242 0.000 2.358 110 D HA 0.139 4.779 4.640 0.000 0.000 0.258 110 D C -1.701 174.676 176.300 0.128 0.000 1.223 110 D CA -0.857 53.256 54.000 0.188 0.000 0.886 110 D CB 1.308 42.239 40.800 0.217 0.000 1.120 110 D HN 0.414 nan 8.370 nan 0.000 0.482 111 P HA -0.042 nan 4.420 nan 0.000 0.288 111 P C 0.168 177.492 177.300 0.041 0.000 1.448 111 P CA 0.607 63.727 63.100 0.032 0.000 0.764 111 P CB 0.322 32.031 31.700 0.016 0.000 1.472 112 K N -1.374 119.069 120.400 0.072 0.000 2.929 112 K HA 0.170 4.490 4.320 0.000 0.000 0.188 112 K C 1.879 178.532 176.600 0.088 0.000 1.654 112 K CA -0.496 55.826 56.287 0.059 0.000 1.349 112 K CB 0.053 32.575 32.500 0.037 0.000 1.879 112 K HN -0.179 nan 8.250 nan 0.000 0.626 113 R N 1.787 122.372 120.500 0.142 0.000 2.148 113 R HA 0.069 4.409 4.340 0.000 0.000 0.227 113 R C 2.062 178.553 176.300 0.317 0.000 1.103 113 R CA 0.855 57.035 56.100 0.133 0.000 0.983 113 R CB -0.553 29.746 30.300 -0.001 0.000 0.874 113 R HN 0.231 nan 8.270 nan 0.000 0.451 114 L N 0.619 122.110 121.223 0.446 0.000 2.283 114 L HA -0.176 4.164 4.340 0.000 0.000 0.217 114 L C 0.951 177.948 176.870 0.211 0.000 1.104 114 L CA 1.231 56.264 54.840 0.322 0.000 0.772 114 L CB -0.911 41.176 42.059 0.047 0.000 0.899 114 L HN 0.200 nan 8.230 nan 0.000 0.439 115 A N 0.065 122.967 122.820 0.138 0.000 2.740 115 A HA -0.118 4.202 4.320 0.000 0.000 0.291 115 A C -0.478 177.128 177.584 0.037 0.000 1.432 115 A CA 0.255 52.337 52.037 0.075 0.000 0.728 115 A CB -1.911 17.140 19.000 0.085 0.000 1.091 115 A HN 0.254 nan 8.150 nan 0.000 0.431 116 L N 0.233 121.467 121.223 0.019 0.000 2.346 116 L HA 0.764 5.104 4.340 0.000 0.000 0.276 116 L C 1.050 177.908 176.870 -0.019 0.000 1.006 116 L CA 0.436 55.268 54.840 -0.014 0.000 0.817 116 L CB 1.486 43.529 42.059 -0.026 0.000 1.272 116 L HN 0.578 nan 8.230 nan 0.000 0.421 117 E N 2.469 122.649 120.200 -0.033 0.000 2.389 117 E HA 0.217 4.567 4.350 0.000 0.000 0.199 117 E C -0.374 176.205 176.600 -0.035 0.000 0.978 117 E CA 0.102 56.485 56.400 -0.028 0.000 0.912 117 E CB 0.571 30.256 29.700 -0.025 0.000 0.907 117 E HN 0.452 nan 8.360 nan 0.000 0.494 118 K N 0.588 120.956 120.400 -0.053 0.000 2.578 118 K HA 0.181 4.501 4.320 0.000 0.000 0.269 118 K C -2.667 173.889 176.600 -0.074 0.000 0.941 118 K CA -1.714 54.541 56.287 -0.053 0.000 0.847 118 K CB 2.222 34.693 32.500 -0.048 0.000 1.397 118 K HN -0.203 nan 8.250 nan 0.000 0.422 119 P HA -0.000 nan 4.420 nan 0.000 0.285 119 P C 0.502 177.763 177.300 -0.065 0.000 1.521 119 P CA 0.527 63.594 63.100 -0.055 0.000 0.792 119 P CB -0.411 31.271 31.700 -0.029 0.000 1.613 120 I N -1.378 119.128 120.570 -0.107 0.000 4.895 120 I HA -0.459 3.711 4.170 0.000 0.000 0.039 120 I C 0.741 176.848 176.117 -0.018 0.000 0.635 120 I CA 2.053 63.286 61.300 -0.112 0.000 0.271 120 I CB -1.741 36.161 38.000 -0.164 0.000 0.354 120 I HN 0.230 nan 8.210 nan 0.000 0.150 121 K N 1.174 121.588 120.400 0.023 0.000 3.414 121 K HA -0.130 4.190 4.320 0.000 0.000 0.277 121 K C -0.661 175.977 176.600 0.063 0.000 1.160 121 K CA 1.091 57.401 56.287 0.039 0.000 0.832 121 K CB -0.423 32.084 32.500 0.012 0.000 1.326 121 K HN 0.522 nan 8.250 nan 0.000 0.466 122 E N 2.249 122.519 120.200 0.116 0.000 3.575 122 E HA 0.074 4.424 4.350 0.000 0.000 0.390 122 E C -0.608 176.090 176.600 0.163 0.000 1.009 122 E CA -0.363 56.109 56.400 0.120 0.000 0.750 122 E CB 0.385 30.155 29.700 0.117 0.000 1.339 122 E HN 0.360 nan 8.360 nan 0.000 0.475 123 L N 2.061 123.340 121.223 0.094 0.000 2.517 123 L HA 0.384 4.724 4.340 0.000 0.000 0.294 123 L C 1.287 178.112 176.870 -0.075 0.000 1.264 123 L CA 1.671 56.540 54.840 0.048 0.000 0.839 123 L CB 0.181 42.259 42.059 0.032 0.000 1.098 123 L HN 0.815 nan 8.230 nan 0.000 0.525 124 G N 1.142 109.846 108.800 -0.160 0.000 2.345 124 G HA2 0.129 4.089 3.960 0.000 0.000 0.285 124 G HA3 0.129 4.089 3.960 0.000 0.000 0.285 124 G C -1.666 173.034 174.900 -0.333 0.000 1.297 124 G CA -0.708 44.193 45.100 -0.332 0.000 0.875 124 G HN 0.382 nan 8.290 nan 0.000 0.506 125 E N 0.858 120.832 120.200 -0.377 0.000 2.267 125 E HA 0.360 4.710 4.350 0.000 0.000 0.241 125 E C -1.186 175.292 176.600 -0.203 0.000 0.950 125 E CA -0.233 56.044 56.400 -0.206 0.000 0.776 125 E CB 0.822 30.452 29.700 -0.116 0.000 1.207 125 E HN 0.439 nan 8.360 nan 0.000 0.436 126 Y N 0.499 120.798 120.300 -0.001 0.000 2.308 126 Y HA 0.340 4.890 4.550 0.000 0.000 0.329 126 Y C 0.532 176.430 175.900 -0.004 0.000 1.111 126 Y CA -0.862 57.237 58.100 -0.002 0.000 1.179 126 Y CB 1.387 39.845 38.460 -0.004 0.000 1.201 126 Y HN 0.056 nan 8.280 nan 0.000 0.483 127 V N 5.402 125.429 119.914 0.189 0.000 2.577 127 V HA 0.374 4.494 4.120 0.000 0.000 0.303 127 V C -0.517 175.624 176.094 0.079 0.000 1.042 127 V CA -0.663 61.696 62.300 0.098 0.000 0.872 127 V CB 1.224 33.087 31.823 0.066 0.000 0.998 127 V HN 0.638 nan 8.190 nan 0.000 0.423 128 L N 2.549 123.800 121.223 0.048 0.000 2.867 128 L HA 0.845 5.185 4.340 0.000 0.000 0.235 128 L C 0.229 177.125 176.870 0.042 0.000 2.007 128 L CA -0.242 54.620 54.840 0.036 0.000 2.313 128 L CB 1.423 43.489 42.059 0.012 0.000 2.475 128 L HN 0.688 nan 8.230 nan 0.000 0.585 129 T N -1.135 113.451 114.554 0.054 0.000 3.435 129 T HA 0.311 4.661 4.350 0.000 0.000 0.344 129 T C -1.459 173.334 174.700 0.156 0.000 1.211 129 T CA -0.371 61.781 62.100 0.087 0.000 1.104 129 T CB 0.684 69.593 68.868 0.068 0.000 1.196 129 T HN 0.143 nan 8.240 nan 0.000 0.471 130 Y N 2.890 123.196 120.300 0.010 0.000 2.230 130 Y HA 0.706 5.256 4.550 0.000 0.000 0.354 130 Y C 0.468 176.382 175.900 0.023 0.000 1.343 130 Y CA -0.981 57.127 58.100 0.013 0.000 1.693 130 Y CB 0.636 39.104 38.460 0.013 0.000 1.553 130 Y HN 0.611 nan 8.280 nan 0.000 0.599 131 K N 0.649 120.961 120.400 -0.146 0.000 2.509 131 K HA 0.456 4.776 4.320 0.000 0.000 0.266 131 K C -2.694 173.714 176.600 -0.320 0.000 0.987 131 K CA -1.743 54.447 56.287 -0.161 0.000 0.868 131 K CB 2.186 34.645 32.500 -0.069 0.000 1.421 131 K HN 0.317 nan 8.250 nan 0.000 0.444 132 P HA 0.184 nan 4.420 nan 0.000 0.341 132 P C -0.523 176.936 177.300 0.264 0.000 1.332 132 P CA -0.069 63.062 63.100 0.052 0.000 0.769 132 P CB -0.014 31.647 31.700 -0.065 0.000 1.726 133 H N -2.311 116.728 119.070 -0.051 0.000 1.453 133 H HA -0.208 4.348 4.556 0.000 0.000 0.090 133 H C -1.596 173.718 175.328 -0.022 0.000 2.312 133 H CA -0.586 55.443 56.048 -0.031 0.000 1.901 133 H CB -2.864 26.881 29.762 -0.028 0.000 2.257 133 H HN 0.161 nan 8.280 nan 0.000 0.961 134 P HA -0.037 nan 4.420 nan 0.000 0.259 134 P C -0.704 176.543 177.300 -0.087 0.000 1.163 134 P CA 1.082 64.107 63.100 -0.126 0.000 0.760 134 P CB 0.396 31.976 31.700 -0.201 0.000 0.762 135 E N 1.459 121.647 120.200 -0.020 0.000 2.283 135 E HA 0.450 4.800 4.350 0.000 0.000 0.271 135 E C -0.559 176.061 176.600 0.032 0.000 1.031 135 E CA -0.769 55.643 56.400 0.021 0.000 0.868 135 E CB 0.962 30.686 29.700 0.040 0.000 1.094 135 E HN 0.101 nan 8.360 nan 0.000 0.401 136 V N 2.782 122.743 119.914 0.078 0.000 2.340 136 V HA 0.367 4.487 4.120 0.000 0.000 0.277 136 V C -2.535 173.608 176.094 0.082 0.000 1.017 136 V CA -2.578 59.769 62.300 0.078 0.000 0.820 136 V CB 1.387 33.273 31.823 0.105 0.000 1.028 136 V HN 0.549 nan 8.190 nan 0.000 0.436 137 P HA 0.187 nan 4.420 nan 0.000 0.263 137 P C -0.127 177.191 177.300 0.030 0.000 1.276 137 P CA 0.342 63.468 63.100 0.044 0.000 0.986 137 P CB 0.115 31.837 31.700 0.037 0.000 1.105 138 I N 2.338 122.917 120.570 0.015 0.000 2.472 138 I HA 0.307 4.477 4.170 0.000 0.000 0.290 138 I C 0.889 177.009 176.117 0.004 0.000 1.016 138 I CA -0.630 60.665 61.300 -0.008 0.000 1.348 138 I CB 0.897 38.858 38.000 -0.066 0.000 1.417 138 I HN 0.303 nan 8.210 nan 0.000 0.521 139 Q N 4.660 124.468 119.800 0.013 0.000 2.297 139 Q HA 0.640 4.980 4.340 0.000 0.000 0.268 139 Q C -1.765 174.252 176.000 0.028 0.000 1.045 139 Q CA -0.899 54.923 55.803 0.031 0.000 0.861 139 Q CB 2.380 31.138 28.738 0.034 0.000 1.344 139 Q HN 0.558 nan 8.270 nan 0.000 0.452 140 L N 2.263 123.520 121.223 0.057 0.000 2.409 140 L HA 0.459 4.799 4.340 0.000 0.000 0.272 140 L C -1.569 175.336 176.870 0.058 0.000 0.980 140 L CA -0.140 54.732 54.840 0.054 0.000 0.826 140 L CB 1.770 43.873 42.059 0.074 0.000 1.268 140 L HN 0.619 nan 8.230 nan 0.000 0.407 141 K N 5.567 125.986 120.400 0.032 0.000 2.385 141 K HA 0.371 4.691 4.320 0.000 0.000 0.229 141 K C -0.804 175.807 176.600 0.018 0.000 1.089 141 K CA -0.602 55.694 56.287 0.016 0.000 1.060 141 K CB 0.775 33.281 32.500 0.010 0.000 1.698 141 K HN 0.526 nan 8.250 nan 0.000 0.469 142 V N 0.501 120.433 119.914 0.031 0.000 2.425 142 V HA 0.029 4.149 4.120 0.000 0.000 0.276 142 V C 0.668 176.772 176.094 0.017 0.000 1.017 142 V CA -0.286 62.036 62.300 0.037 0.000 1.062 142 V CB 0.487 32.354 31.823 0.074 0.000 0.997 142 V HN 0.455 nan 8.190 nan 0.000 0.476 143 S N 3.761 119.471 115.700 0.016 0.000 2.758 143 S HA 0.804 5.274 4.470 0.000 0.000 0.292 143 S C 0.085 174.694 174.600 0.015 0.000 1.131 143 S CA -0.545 57.661 58.200 0.010 0.000 0.997 143 S CB 1.885 65.089 63.200 0.006 0.000 1.111 143 S HN 0.565 nan 8.310 nan 0.000 0.552 144 V N 0.687 120.607 119.914 0.011 0.000 3.553 144 V HA 0.672 4.792 4.120 0.000 0.000 0.287 144 V C 0.167 176.258 176.094 -0.004 0.000 1.111 144 V CA -0.251 62.054 62.300 0.010 0.000 0.950 144 V CB 0.484 32.316 31.823 0.015 0.000 1.243 144 V HN 1.008 nan 8.190 nan 0.000 0.443 145 V N -1.717 118.186 119.914 -0.017 0.000 3.681 145 V HA 0.225 4.345 4.120 0.000 0.000 0.525 145 V C -0.153 175.923 176.094 -0.030 0.000 0.682 145 V CA 0.293 62.577 62.300 -0.026 0.000 2.083 145 V CB -1.616 30.198 31.823 -0.015 0.000 2.492 145 V HN 2.398 nan 8.190 nan 0.000 0.515 146 A N 0.000 122.802 122.820 -0.030 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