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 3pcq_1_L DATA FIRST_RESID 4 DATA SEQUENCE LVKPYNGDPF VGHLSTPISD SGLVKTFIGN LPAYRQGLSP ILRGLEVGMA DATA SEQUENCE HGYFLIGPWV KLGPLRDSDV ANLGGLISGI ALILVATACL AAYGLVSFQK DATA SEQUENCE GGSSSDPLKT SEGWSQFTAG FFVGAMGSAF VAFFLLENFL VVDGIMTGLF DATA SEQUENCE N 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.863 176.870 -0.012 0.000 1.165 4 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 4 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 5 V N 2.556 122.462 119.914 -0.013 0.000 2.540 5 V HA 0.709 4.829 4.120 -0.000 0.000 0.302 5 V C -0.138 175.944 176.094 -0.019 0.000 1.035 5 V CA -0.200 62.092 62.300 -0.014 0.000 0.873 5 V CB 2.074 33.892 31.823 -0.008 0.000 0.992 5 V HN 0.504 nan 8.190 nan 0.000 0.428 6 K N 4.301 124.687 120.400 -0.024 0.000 2.571 6 K HA 0.620 4.940 4.320 -0.000 0.000 0.289 6 K C -3.277 173.305 176.600 -0.031 0.000 1.028 6 K CA -1.969 54.298 56.287 -0.032 0.000 0.895 6 K CB 1.865 34.341 32.500 -0.041 0.000 1.534 6 K HN 0.300 nan 8.250 nan 0.000 0.421 7 P HA -0.138 nan 4.420 nan 0.000 0.264 7 P C -0.882 176.415 177.300 -0.006 0.000 1.183 7 P CA 0.236 63.316 63.100 -0.033 0.000 0.763 7 P CB 0.068 31.712 31.700 -0.093 0.000 0.807 8 Y N 4.302 124.540 120.300 -0.104 0.000 2.650 8 Y HA -0.064 4.485 4.550 -0.000 0.000 0.331 8 Y C 1.154 177.017 175.900 -0.061 0.000 1.165 8 Y CA 0.785 58.817 58.100 -0.114 0.000 1.473 8 Y CB -0.480 37.912 38.460 -0.113 0.000 1.224 8 Y HN 0.454 nan 8.280 nan 0.000 0.533 9 N N 3.959 122.323 118.700 -0.561 0.000 2.721 9 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 9 N C 0.962 176.359 175.510 -0.189 0.000 1.072 9 N CA 1.446 54.249 53.050 -0.411 0.000 0.710 9 N CB -1.382 36.844 38.487 -0.435 0.000 0.993 9 N HN 1.218 nan 8.380 nan 0.000 0.547 10 G N -0.788 107.923 108.800 -0.148 0.000 2.189 10 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.267 10 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.267 10 G C -0.262 174.577 174.900 -0.101 0.000 0.975 10 G CA 0.618 45.654 45.100 -0.107 0.000 0.644 10 G HN 0.657 nan 8.290 nan 0.000 0.537 11 D N 0.715 121.065 120.400 -0.083 0.000 2.412 11 D HA 0.443 5.083 4.640 -0.000 0.000 0.224 11 D C -0.316 175.887 176.300 -0.162 0.000 1.093 11 D CA -2.034 51.911 54.000 -0.092 0.000 0.850 11 D CB 1.441 42.242 40.800 0.001 0.000 1.046 11 D HN 0.163 nan 8.370 nan 0.000 0.507 12 P HA -0.066 nan 4.420 nan 0.000 0.231 12 P C 0.794 177.781 177.300 -0.520 0.000 1.158 12 P CA 0.664 63.456 63.100 -0.514 0.000 0.763 12 P CB -0.030 31.224 31.700 -0.743 0.000 0.805 13 F N -1.226 118.749 119.950 0.042 0.000 2.720 13 F HA 0.140 4.667 4.527 -0.000 0.000 0.301 13 F C 1.542 177.373 175.800 0.051 0.000 1.103 13 F CA -0.519 57.504 58.000 0.039 0.000 1.291 13 F CB 0.166 39.183 39.000 0.029 0.000 1.086 13 F HN -0.314 nan 8.300 nan 0.000 0.592 14 V N 1.121 121.142 119.914 0.177 0.000 2.843 14 V HA 0.320 4.440 4.120 -0.000 0.000 0.305 14 V C 0.902 177.081 176.094 0.143 0.000 1.065 14 V CA -0.125 62.271 62.300 0.161 0.000 1.116 14 V CB 1.112 33.042 31.823 0.178 0.000 0.968 14 V HN 0.257 nan 8.190 nan 0.000 0.487 15 G N 5.310 114.178 108.800 0.112 0.000 3.101 15 G HA2 0.334 4.294 3.960 -0.000 0.000 0.272 15 G HA3 0.334 4.294 3.960 -0.000 0.000 0.272 15 G C -0.109 174.848 174.900 0.096 0.000 0.801 15 G CA 0.223 45.373 45.100 0.084 0.000 1.978 15 G HN 1.016 nan 8.290 nan 0.000 0.591 16 H N -0.002 119.056 119.070 -0.020 0.000 2.969 16 H HA 0.394 4.950 4.556 -0.000 0.000 0.304 16 H C -1.622 173.707 175.328 0.002 0.000 1.400 16 H CA -0.972 55.018 56.048 -0.096 0.000 1.182 16 H CB 1.496 31.050 29.762 -0.347 0.000 1.865 16 H HN 0.161 nan 8.280 nan 0.000 0.512 17 L N 1.710 122.838 121.223 -0.158 0.000 2.388 17 L HA 0.320 4.660 4.340 -0.000 0.000 0.264 17 L C -0.223 176.494 176.870 -0.256 0.000 0.998 17 L CA -0.810 53.956 54.840 -0.123 0.000 0.817 17 L CB 2.119 44.159 42.059 -0.031 0.000 1.338 17 L HN 0.452 nan 8.230 nan 0.000 0.414 18 S N 1.303 116.979 115.700 -0.040 0.000 2.452 18 S HA 0.633 5.103 4.470 -0.000 0.000 0.284 18 S C -0.247 174.338 174.600 -0.025 0.000 1.171 18 S CA -0.244 57.961 58.200 0.007 0.000 1.064 18 S CB 0.350 63.548 63.200 -0.005 0.000 0.967 18 S HN 0.727 nan 8.310 nan 0.000 0.484 19 T N 2.662 117.205 114.554 -0.019 0.000 2.804 19 T HA 0.603 4.953 4.350 -0.000 0.000 0.290 19 T C -2.494 172.212 174.700 0.010 0.000 1.099 19 T CA -1.647 60.450 62.100 -0.005 0.000 1.011 19 T CB 0.965 69.833 68.868 -0.000 0.000 1.291 19 T HN 0.222 nan 8.240 nan 0.000 0.523 20 P HA 0.043 nan 4.420 nan 0.000 0.218 20 P C 1.481 178.797 177.300 0.027 0.000 1.149 20 P CA 0.575 63.684 63.100 0.015 0.000 0.817 20 P CB -0.004 31.701 31.700 0.009 0.000 0.785 21 I N -0.716 119.872 120.570 0.030 0.000 2.333 21 I HA -0.106 4.064 4.170 -0.000 0.000 0.246 21 I C 2.121 178.279 176.117 0.068 0.000 1.106 21 I CA 2.003 63.330 61.300 0.044 0.000 1.411 21 I CB -1.627 36.398 38.000 0.042 0.000 1.082 21 I HN 0.075 nan 8.210 nan 0.000 0.420 22 S N -1.005 114.736 115.700 0.068 0.000 2.501 22 S HA -0.037 4.433 4.470 -0.000 0.000 0.220 22 S C 1.087 175.760 174.600 0.122 0.000 0.997 22 S CA 0.716 58.976 58.200 0.099 0.000 0.919 22 S CB 0.132 63.371 63.200 0.065 0.000 0.778 22 S HN 0.358 nan 8.310 nan 0.000 0.523 23 D N 1.086 121.537 120.400 0.085 0.000 2.615 23 D HA 0.214 4.854 4.640 -0.000 0.000 0.274 23 D C -0.037 176.288 176.300 0.042 0.000 1.512 23 D CA 0.024 54.074 54.000 0.083 0.000 0.803 23 D CB 1.023 41.872 40.800 0.081 0.000 1.182 23 D HN 0.433 nan 8.370 nan 0.000 0.473 24 S N -1.742 113.983 115.700 0.043 0.000 2.614 24 S HA 0.456 4.926 4.470 -0.000 0.000 0.265 24 S C 1.754 176.377 174.600 0.037 0.000 1.303 24 S CA 0.034 58.253 58.200 0.030 0.000 1.000 24 S CB 1.537 64.753 63.200 0.028 0.000 0.935 24 S HN 0.088 nan 8.310 nan 0.000 0.551 25 G N 0.399 109.215 108.800 0.028 0.000 2.418 25 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.217 25 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.217 25 G C 1.195 176.128 174.900 0.054 0.000 1.158 25 G CA 0.886 46.005 45.100 0.032 0.000 0.771 25 G HN 0.698 nan 8.290 nan 0.000 0.545 26 L N 0.823 122.079 121.223 0.055 0.000 2.017 26 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 26 L C 2.877 179.824 176.870 0.127 0.000 1.073 26 L CA 1.490 56.375 54.840 0.076 0.000 0.745 26 L CB -0.559 41.525 42.059 0.042 0.000 0.894 26 L HN 0.071 nan 8.230 nan 0.000 0.432 27 V N -0.085 119.896 119.914 0.112 0.000 2.343 27 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 27 V C 2.620 178.822 176.094 0.180 0.000 1.051 27 V CA 2.056 64.454 62.300 0.163 0.000 1.036 27 V CB -0.711 31.183 31.823 0.118 0.000 0.654 27 V HN 0.472 nan 8.190 nan 0.000 0.451 28 K N -0.476 119.993 120.400 0.116 0.000 2.097 28 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 28 K C 2.194 178.844 176.600 0.083 0.000 1.050 28 K CA 1.714 58.051 56.287 0.083 0.000 0.938 28 K CB -0.347 32.181 32.500 0.048 0.000 0.718 28 K HN 0.469 nan 8.250 nan 0.000 0.442 29 T N 1.093 115.710 114.554 0.104 0.000 2.812 29 T HA -0.107 4.243 4.350 -0.000 0.000 0.264 29 T C 1.432 176.206 174.700 0.123 0.000 1.042 29 T CA 0.877 63.035 62.100 0.097 0.000 1.140 29 T CB -0.258 68.669 68.868 0.098 0.000 0.870 29 T HN 0.148 nan 8.240 nan 0.000 0.445 30 F N 2.257 122.240 119.950 0.054 0.000 2.039 30 F HA -0.040 4.487 4.527 -0.000 0.000 0.294 30 F C 2.016 177.874 175.800 0.097 0.000 1.130 30 F CA 1.011 59.051 58.000 0.065 0.000 1.189 30 F CB -0.507 38.527 39.000 0.056 0.000 0.983 30 F HN -0.034 nan 8.300 nan 0.000 0.471 31 I N 0.913 121.484 120.570 0.002 0.000 2.208 31 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 31 I C 2.735 178.896 176.117 0.073 0.000 1.097 31 I CA 1.671 62.966 61.300 -0.008 0.000 1.363 31 I CB -2.326 35.764 38.000 0.150 0.000 1.051 31 I HN 0.367 nan 8.210 nan 0.000 0.413 32 G N 0.865 109.689 108.800 0.039 0.000 2.470 32 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.220 32 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.220 32 G C 1.323 176.271 174.900 0.079 0.000 1.121 32 G CA 0.314 45.449 45.100 0.059 0.000 0.766 32 G HN 0.391 nan 8.290 nan 0.000 0.553 33 N N -0.116 118.577 118.700 -0.013 0.000 2.230 33 N HA 0.131 4.871 4.740 -0.000 0.000 0.202 33 N C -0.131 175.327 175.510 -0.087 0.000 1.119 33 N CA -0.273 52.759 53.050 -0.030 0.000 0.851 33 N CB 0.668 39.143 38.487 -0.020 0.000 0.990 33 N HN 0.099 nan 8.380 nan 0.000 0.497 34 L N 2.454 123.595 121.223 -0.137 0.000 2.452 34 L HA 0.144 4.484 4.340 -0.000 0.000 0.267 34 L C -0.828 176.006 176.870 -0.059 0.000 1.188 34 L CA -1.445 53.302 54.840 -0.155 0.000 0.821 34 L CB 0.187 42.138 42.059 -0.180 0.000 1.102 34 L HN -0.023 nan 8.230 nan 0.000 0.470 35 P HA -0.179 nan 4.420 nan 0.000 0.221 35 P C 1.010 178.296 177.300 -0.024 0.000 1.145 35 P CA 1.559 64.661 63.100 0.003 0.000 0.795 35 P CB 0.190 31.915 31.700 0.041 0.000 0.775 36 A N -1.328 121.405 122.820 -0.145 0.000 2.015 36 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 36 A C 1.678 179.003 177.584 -0.431 0.000 1.163 36 A CA 1.161 52.985 52.037 -0.354 0.000 0.646 36 A CB -1.291 17.332 19.000 -0.628 0.000 0.806 36 A HN 0.276 nan 8.150 nan 0.000 0.448 37 Y N -2.323 117.983 120.300 0.010 0.000 2.423 37 Y HA 0.279 4.829 4.550 -0.000 0.000 0.257 37 Y C 0.944 176.846 175.900 0.003 0.000 1.087 37 Y CA -0.768 57.335 58.100 0.005 0.000 1.258 37 Y CB 0.279 38.738 38.460 -0.002 0.000 1.237 37 Y HN 0.060 nan 8.280 nan 0.000 0.517 38 R N 2.884 123.461 120.500 0.128 0.000 2.481 38 R HA -0.094 4.246 4.340 -0.000 0.000 0.291 38 R C -0.195 176.149 176.300 0.074 0.000 0.934 38 R CA 0.151 56.298 56.100 0.078 0.000 1.116 38 R CB 0.321 30.646 30.300 0.042 0.000 0.895 38 R HN 0.140 nan 8.270 nan 0.000 0.410 39 Q N 2.306 122.143 119.800 0.062 0.000 2.300 39 Q HA 0.070 4.410 4.340 -0.000 0.000 0.280 39 Q C 1.160 177.184 176.000 0.040 0.000 1.033 39 Q CA 1.244 57.077 55.803 0.051 0.000 0.903 39 Q CB 1.277 30.038 28.738 0.039 0.000 1.195 39 Q HN 0.987 nan 8.270 nan 0.000 0.386 40 G N 1.810 110.633 108.800 0.039 0.000 2.213 40 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.236 40 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.236 40 G C 0.157 175.075 174.900 0.031 0.000 0.991 40 G CA -0.089 45.030 45.100 0.031 0.000 0.629 40 G HN 0.444 nan 8.290 nan 0.000 0.517 41 L N 1.337 122.582 121.223 0.036 0.000 2.436 41 L HA 0.567 4.907 4.340 -0.000 0.000 0.265 41 L C 0.993 177.886 176.870 0.038 0.000 1.168 41 L CA -0.267 54.594 54.840 0.035 0.000 0.815 41 L CB 1.176 43.260 42.059 0.041 0.000 1.109 41 L HN 0.154 nan 8.230 nan 0.000 0.462 42 S N 1.532 117.253 115.700 0.034 0.000 2.601 42 S HA 0.217 4.687 4.470 -0.000 0.000 0.271 42 S C -1.481 173.150 174.600 0.053 0.000 1.305 42 S CA -1.151 57.070 58.200 0.035 0.000 1.022 42 S CB 1.561 64.776 63.200 0.026 0.000 0.940 42 S HN 0.420 nan 8.310 nan 0.000 0.525 43 P HA -0.121 nan 4.420 nan 0.000 0.217 43 P C 1.324 178.691 177.300 0.111 0.000 1.148 43 P CA 0.676 63.846 63.100 0.117 0.000 0.828 43 P CB 0.090 31.849 31.700 0.099 0.000 0.783 44 I N -1.216 119.381 120.570 0.045 0.000 2.226 44 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 44 I C 1.926 178.033 176.117 -0.016 0.000 1.100 44 I CA 1.381 62.682 61.300 0.001 0.000 1.374 44 I CB -0.565 37.434 38.000 -0.002 0.000 1.057 44 I HN -0.165 nan 8.210 nan 0.000 0.413 45 L N 0.589 121.816 121.223 0.007 0.000 2.156 45 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 45 L C 2.528 179.404 176.870 0.010 0.000 1.095 45 L CA 1.558 56.398 54.840 0.000 0.000 0.770 45 L CB -0.736 41.329 42.059 0.009 0.000 0.914 45 L HN 0.152 nan 8.230 nan 0.000 0.439 46 R N -0.662 119.874 120.500 0.059 0.000 2.081 46 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 46 R C 2.209 178.543 176.300 0.056 0.000 1.131 46 R CA 1.205 57.377 56.100 0.121 0.000 0.960 46 R CB -1.012 29.431 30.300 0.238 0.000 0.856 46 R HN 0.546 nan 8.270 nan 0.000 0.436 47 G N 1.401 110.110 108.800 -0.151 0.000 2.421 47 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 47 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 47 G C 1.422 176.147 174.900 -0.292 0.000 1.171 47 G CA 0.170 44.882 45.100 -0.647 0.000 0.775 47 G HN 0.121 nan 8.290 nan 0.000 0.543 48 L N 0.216 121.341 121.223 -0.163 0.000 1.971 48 L HA -0.129 4.211 4.340 -0.000 0.000 0.215 48 L C 2.804 179.623 176.870 -0.084 0.000 1.072 48 L CA 2.427 57.198 54.840 -0.116 0.000 0.758 48 L CB -0.447 41.569 42.059 -0.072 0.000 0.889 48 L HN 0.421 nan 8.230 nan 0.000 0.433 49 E N -0.825 119.352 120.200 -0.039 0.000 2.077 49 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 49 E C 2.136 178.764 176.600 0.047 0.000 0.989 49 E CA 1.552 57.952 56.400 -0.000 0.000 0.800 49 E CB 0.120 29.830 29.700 0.017 0.000 0.746 49 E HN 0.365 nan 8.360 nan 0.000 0.452 50 V N 0.409 120.368 119.914 0.075 0.000 2.343 50 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 50 V C 2.346 178.587 176.094 0.245 0.000 1.051 50 V CA 1.915 64.343 62.300 0.213 0.000 1.036 50 V CB -0.798 31.150 31.823 0.209 0.000 0.654 50 V HN 0.501 nan 8.190 nan 0.000 0.451 51 G N -0.877 107.912 108.800 -0.018 0.000 2.418 51 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 51 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 51 G C 1.631 176.406 174.900 -0.209 0.000 1.158 51 G CA 1.011 45.879 45.100 -0.387 0.000 0.771 51 G HN 0.423 nan 8.290 nan 0.000 0.545 52 M N 0.796 120.338 119.600 -0.098 0.000 2.117 52 M HA 0.016 4.496 4.480 -0.000 0.000 0.262 52 M C 3.014 179.332 176.300 0.031 0.000 1.065 52 M CA 1.427 56.699 55.300 -0.046 0.000 1.114 52 M CB -0.164 32.407 32.600 -0.048 0.000 1.361 52 M HN 0.308 nan 8.290 nan 0.000 0.408 53 A N -0.550 122.320 122.820 0.084 0.000 1.898 53 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 53 A C 1.652 179.316 177.584 0.132 0.000 1.181 53 A CA 1.778 53.885 52.037 0.115 0.000 0.620 53 A CB -0.916 18.150 19.000 0.111 0.000 0.819 53 A HN 0.489 nan 8.150 nan 0.000 0.442 54 H N -0.986 118.148 119.070 0.106 0.000 2.384 54 H HA 0.121 4.677 4.556 -0.000 0.000 0.300 54 H C 2.391 177.462 175.328 -0.427 0.000 1.057 54 H CA 1.095 57.067 56.048 -0.127 0.000 1.370 54 H CB -0.521 29.273 29.762 0.054 0.000 1.417 54 H HN 0.448 nan 8.280 nan 0.000 0.527 55 G N -0.221 108.491 108.800 -0.147 0.000 2.440 55 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.218 55 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.218 55 G C 1.577 176.418 174.900 -0.097 0.000 1.154 55 G CA 0.921 45.919 45.100 -0.171 0.000 0.767 55 G HN 0.419 nan 8.290 nan 0.000 0.552 56 Y N 1.667 121.897 120.300 -0.116 0.000 2.128 56 Y HA -0.191 4.359 4.550 -0.000 0.000 0.284 56 Y C 2.261 178.181 175.900 0.033 0.000 1.154 56 Y CA 2.235 60.327 58.100 -0.014 0.000 1.149 56 Y CB -0.374 38.111 38.460 0.042 0.000 0.976 56 Y HN 0.315 nan 8.280 nan 0.000 0.505 57 F N -2.235 117.763 119.950 0.079 0.000 2.698 57 F HA 0.135 4.662 4.527 -0.000 0.000 0.295 57 F C 1.629 177.431 175.800 0.003 0.000 1.124 57 F CA 0.272 58.270 58.000 -0.004 0.000 1.426 57 F CB -1.123 37.905 39.000 0.047 0.000 1.120 57 F HN -0.038 nan 8.300 nan 0.000 0.583 58 L N 1.530 122.430 121.223 -0.538 0.000 2.043 58 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 58 L C 2.718 179.623 176.870 0.058 0.000 1.075 58 L CA 2.129 56.796 54.840 -0.288 0.000 0.752 58 L CB -0.597 41.322 42.059 -0.234 0.000 0.891 58 L HN 0.484 nan 8.230 nan 0.000 0.432 59 I N -3.500 117.107 120.570 0.062 0.000 2.546 59 I HA -0.022 4.148 4.170 -0.000 0.000 0.255 59 I C 2.370 178.586 176.117 0.165 0.000 1.163 59 I CA 1.154 62.560 61.300 0.178 0.000 1.457 59 I CB -1.039 37.015 38.000 0.089 0.000 1.092 59 I HN 0.095 nan 8.210 nan 0.000 0.434 60 G N 2.951 111.797 108.800 0.075 0.000 2.574 60 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 60 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 60 G C -0.110 174.813 174.900 0.039 0.000 1.173 60 G CA 1.427 46.556 45.100 0.049 0.000 0.772 60 G HN 0.435 nan 8.290 nan 0.000 0.585 61 P HA -0.096 nan 4.420 nan 0.000 0.220 61 P C 1.362 178.606 177.300 -0.093 0.000 1.148 61 P CA 1.010 64.039 63.100 -0.119 0.000 0.803 61 P CB -0.118 31.419 31.700 -0.272 0.000 0.782 62 W N -0.047 121.261 121.300 0.014 0.000 2.443 62 W HA -0.035 4.625 4.660 -0.000 0.000 0.296 62 W C 2.203 178.723 176.519 0.002 0.000 1.202 62 W CA 0.397 57.747 57.345 0.009 0.000 1.312 62 W CB -1.133 28.332 29.460 0.007 0.000 1.120 62 W HN -0.210 nan 8.180 nan 0.000 0.536 63 V N 1.179 121.230 119.914 0.228 0.000 2.380 63 V HA -0.298 3.822 4.120 -0.000 0.000 0.251 63 V C 2.172 178.305 176.094 0.064 0.000 1.063 63 V CA 1.868 64.239 62.300 0.118 0.000 1.055 63 V CB -0.632 31.229 31.823 0.065 0.000 0.657 63 V HN 0.001 nan 8.190 nan 0.000 0.455 64 K N -1.183 119.242 120.400 0.043 0.000 2.354 64 K HA 0.345 4.665 4.320 -0.000 0.000 0.194 64 K C 1.315 177.922 176.600 0.012 0.000 1.045 64 K CA 0.463 56.756 56.287 0.010 0.000 1.026 64 K CB 0.734 33.225 32.500 -0.016 0.000 0.866 64 K HN 0.396 nan 8.250 nan 0.000 0.530 65 L N -0.621 120.616 121.223 0.024 0.000 3.217 65 L HA 0.259 4.599 4.340 -0.000 0.000 0.288 65 L C 0.998 177.902 176.870 0.057 0.000 1.202 65 L CA -0.332 54.516 54.840 0.013 0.000 1.027 65 L CB 1.039 43.077 42.059 -0.035 0.000 1.427 65 L HN -0.040 nan 8.230 nan 0.000 0.600 66 G N 0.667 109.548 108.800 0.136 0.000 2.616 66 G HA2 0.220 4.180 3.960 -0.000 0.000 0.268 66 G HA3 0.220 4.180 3.960 -0.000 0.000 0.268 66 G C -1.536 173.453 174.900 0.150 0.000 1.213 66 G CA -0.636 44.611 45.100 0.246 0.000 0.926 66 G HN -0.099 nan 8.290 nan 0.000 0.523 67 P HA -0.057 nan 4.420 nan 0.000 0.222 67 P C 1.165 178.500 177.300 0.058 0.000 1.147 67 P CA 0.996 64.145 63.100 0.081 0.000 0.790 67 P CB 0.173 31.914 31.700 0.069 0.000 0.780 68 L N -0.330 120.930 121.223 0.063 0.000 2.700 68 L HA 0.270 4.610 4.340 -0.000 0.000 0.234 68 L C 2.631 179.528 176.870 0.045 0.000 1.156 68 L CA -0.202 54.663 54.840 0.043 0.000 0.946 68 L CB -0.644 41.434 42.059 0.031 0.000 1.216 68 L HN -0.026 nan 8.230 nan 0.000 0.493 69 R N 1.122 121.655 120.500 0.054 0.000 2.159 69 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 69 R C 0.044 176.356 176.300 0.020 0.000 1.131 69 R CA 1.783 57.908 56.100 0.040 0.000 0.982 69 R CB -0.458 29.867 30.300 0.041 0.000 0.868 69 R HN 0.386 nan 8.270 nan 0.000 0.453 70 D N 0.997 121.409 120.400 0.020 0.000 2.895 70 D HA 0.104 4.744 4.640 -0.000 0.000 0.258 70 D C -0.356 175.951 176.300 0.011 0.000 1.311 70 D CA -0.517 53.490 54.000 0.011 0.000 0.843 70 D CB 0.603 41.409 40.800 0.011 0.000 1.055 70 D HN 0.311 nan 8.370 nan 0.000 0.486 71 S N -0.650 115.057 115.700 0.012 0.000 2.740 71 S HA 0.448 4.918 4.470 -0.000 0.000 0.300 71 S C -0.037 174.569 174.600 0.009 0.000 1.147 71 S CA -0.808 57.399 58.200 0.012 0.000 0.871 71 S CB 1.591 64.801 63.200 0.016 0.000 1.173 71 S HN -0.008 nan 8.310 nan 0.000 0.510 72 D N -0.137 120.268 120.400 0.009 0.000 2.325 72 D HA 0.071 4.710 4.640 -0.000 0.000 0.225 72 D C 1.019 177.328 176.300 0.014 0.000 1.096 72 D CA 0.081 54.085 54.000 0.006 0.000 0.844 72 D CB -0.323 40.480 40.800 0.005 0.000 0.925 72 D HN 0.611 nan 8.370 nan 0.000 0.513 73 V N -3.793 116.135 119.914 0.024 0.000 2.909 73 V HA 0.669 4.789 4.120 -0.000 0.000 0.362 73 V C 1.667 177.792 176.094 0.052 0.000 1.356 73 V CA -0.242 62.084 62.300 0.043 0.000 1.195 73 V CB -0.023 31.826 31.823 0.043 0.000 1.256 73 V HN 0.083 nan 8.190 nan 0.000 0.567 74 A N 1.525 124.369 122.820 0.039 0.000 1.908 74 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 74 A C 2.042 179.673 177.584 0.078 0.000 1.181 74 A CA 2.476 54.542 52.037 0.047 0.000 0.627 74 A CB -0.630 18.385 19.000 0.025 0.000 0.818 74 A HN 0.595 nan 8.150 nan 0.000 0.445 75 N N 0.064 118.815 118.700 0.086 0.000 2.120 75 N HA -0.101 4.639 4.740 -0.000 0.000 0.188 75 N C 1.653 177.368 175.510 0.342 0.000 1.024 75 N CA 1.222 54.373 53.050 0.169 0.000 0.852 75 N CB -0.552 37.950 38.487 0.024 0.000 1.003 75 N HN 0.504 nan 8.380 nan 0.000 0.424 76 L N 0.453 121.865 121.223 0.314 0.000 2.046 76 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 76 L C 2.292 179.170 176.870 0.013 0.000 1.077 76 L CA 1.350 56.295 54.840 0.176 0.000 0.747 76 L CB -0.774 41.361 42.059 0.126 0.000 0.896 76 L HN 0.234 nan 8.230 nan 0.000 0.432 77 G N -0.822 107.994 108.800 0.027 0.000 2.446 77 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 77 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 77 G C 1.511 176.364 174.900 -0.078 0.000 1.168 77 G CA 0.730 45.807 45.100 -0.039 0.000 0.771 77 G HN 0.513 nan 8.290 nan 0.000 0.551 78 G N 0.682 109.509 108.800 0.045 0.000 2.418 78 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.217 78 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.217 78 G C 1.756 176.654 174.900 -0.003 0.000 1.158 78 G CA 1.047 46.211 45.100 0.106 0.000 0.771 78 G HN 0.424 nan 8.290 nan 0.000 0.545 79 L N 0.644 121.843 121.223 -0.040 0.000 2.056 79 L HA 0.122 4.462 4.340 -0.000 0.000 0.207 79 L C 2.648 179.394 176.870 -0.206 0.000 1.078 79 L CA 1.333 56.076 54.840 -0.162 0.000 0.749 79 L CB -0.349 41.423 42.059 -0.479 0.000 0.901 79 L HN 0.251 nan 8.230 nan 0.000 0.433 80 I N -1.193 119.244 120.570 -0.222 0.000 2.226 80 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 80 I C 2.375 178.319 176.117 -0.289 0.000 1.100 80 I CA 1.317 62.484 61.300 -0.221 0.000 1.374 80 I CB -0.364 37.522 38.000 -0.190 0.000 1.057 80 I HN 0.220 nan 8.210 nan 0.000 0.413 81 S N 0.621 116.054 115.700 -0.447 0.000 2.355 81 S HA -0.105 4.365 4.470 -0.000 0.000 0.222 81 S C 2.122 176.385 174.600 -0.563 0.000 1.031 81 S CA 1.366 59.078 58.200 -0.813 0.000 0.993 81 S CB -0.669 61.471 63.200 -1.767 0.000 0.859 81 S HN 0.629 nan 8.310 nan 0.000 0.453 82 G N 1.694 110.335 108.800 -0.265 0.000 2.440 82 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 82 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 82 G C 1.339 176.197 174.900 -0.069 0.000 1.154 82 G CA 0.700 45.782 45.100 -0.031 0.000 0.767 82 G HN 0.480 nan 8.290 nan 0.000 0.552 83 I N 1.304 121.805 120.570 -0.115 0.000 2.264 83 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 83 I C 3.241 179.322 176.117 -0.060 0.000 1.111 83 I CA 0.963 62.205 61.300 -0.097 0.000 1.382 83 I CB -0.138 37.798 38.000 -0.108 0.000 1.060 83 I HN 0.267 nan 8.210 nan 0.000 0.418 84 A N 0.560 123.325 122.820 -0.091 0.000 1.897 84 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 84 A C 2.363 179.953 177.584 0.010 0.000 1.181 84 A CA 1.022 53.029 52.037 -0.051 0.000 0.620 84 A CB -0.742 18.197 19.000 -0.102 0.000 0.821 84 A HN 0.375 nan 8.150 nan 0.000 0.443 85 L N -0.300 120.935 121.223 0.021 0.000 2.042 85 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 85 L C 2.414 179.362 176.870 0.129 0.000 1.076 85 L CA 1.740 56.653 54.840 0.121 0.000 0.749 85 L CB -0.367 41.830 42.059 0.230 0.000 0.893 85 L HN 0.437 nan 8.230 nan 0.000 0.432 86 I N -0.515 120.111 120.570 0.093 0.000 2.315 86 I HA -0.338 3.832 4.170 -0.000 0.000 0.248 86 I C 2.426 178.659 176.117 0.193 0.000 1.117 86 I CA 0.984 62.357 61.300 0.122 0.000 1.404 86 I CB -0.133 37.850 38.000 -0.028 0.000 1.071 86 I HN 0.262 nan 8.210 nan 0.000 0.419 87 L N -0.177 121.139 121.223 0.155 0.000 2.131 87 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 87 L C 2.510 179.477 176.870 0.161 0.000 1.092 87 L CA 0.905 55.862 54.840 0.195 0.000 0.759 87 L CB -0.359 41.782 42.059 0.137 0.000 0.903 87 L HN 0.085 nan 8.230 nan 0.000 0.435 88 V N -0.319 119.674 119.914 0.132 0.000 2.379 88 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 88 V C 2.674 178.846 176.094 0.130 0.000 1.044 88 V CA 1.652 64.021 62.300 0.116 0.000 1.036 88 V CB -0.597 31.287 31.823 0.101 0.000 0.664 88 V HN 0.465 nan 8.190 nan 0.000 0.453 89 A N -0.410 122.506 122.820 0.160 0.000 1.902 89 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 89 A C 2.393 180.054 177.584 0.129 0.000 1.181 89 A CA 2.530 54.651 52.037 0.139 0.000 0.623 89 A CB -0.935 18.201 19.000 0.226 0.000 0.818 89 A HN 0.491 nan 8.150 nan 0.000 0.443 90 T N 0.205 114.909 114.554 0.251 0.000 2.708 90 T HA -0.009 4.341 4.350 -0.000 0.000 0.266 90 T C 2.225 177.019 174.700 0.157 0.000 1.037 90 T CA 1.563 63.816 62.100 0.254 0.000 1.146 90 T CB -0.442 68.658 68.868 0.386 0.000 0.865 90 T HN 0.596 nan 8.240 nan 0.000 0.435 91 A N 0.389 123.290 122.820 0.136 0.000 1.972 91 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 91 A C 2.683 180.340 177.584 0.120 0.000 1.169 91 A CA 1.429 53.529 52.037 0.107 0.000 0.635 91 A CB -1.289 17.762 19.000 0.085 0.000 0.810 91 A HN 0.629 nan 8.150 nan 0.000 0.446 92 C N -0.937 118.432 119.300 0.116 0.000 2.453 92 C HA -0.043 4.417 4.460 -0.000 0.000 0.277 92 C C 2.638 177.745 174.990 0.195 0.000 1.262 92 C CA 0.998 60.090 59.018 0.123 0.000 1.718 92 C CB -1.478 26.311 27.740 0.082 0.000 2.031 92 C HN 0.648 nan 8.230 nan 0.000 0.480 93 L N 1.073 122.406 121.223 0.182 0.000 2.012 93 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 93 L C 2.899 180.073 176.870 0.507 0.000 1.073 93 L CA 1.825 56.875 54.840 0.351 0.000 0.748 93 L CB -0.843 41.290 42.059 0.123 0.000 0.891 93 L HN 0.360 nan 8.230 nan 0.000 0.431 94 A N -0.113 122.888 122.820 0.302 0.000 1.877 94 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 94 A C 2.520 180.258 177.584 0.256 0.000 1.186 94 A CA 1.880 54.081 52.037 0.273 0.000 0.620 94 A CB -0.805 18.286 19.000 0.152 0.000 0.822 94 A HN 0.424 nan 8.150 nan 0.000 0.443 95 A N -1.586 121.353 122.820 0.198 0.000 1.902 95 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 95 A C 2.152 179.807 177.584 0.118 0.000 1.181 95 A CA 1.692 53.807 52.037 0.130 0.000 0.623 95 A CB -0.885 18.176 19.000 0.101 0.000 0.818 95 A HN 0.746 nan 8.150 nan 0.000 0.443 96 Y N 0.864 121.196 120.300 0.052 0.000 2.165 96 Y HA -0.132 4.418 4.550 -0.000 0.000 0.286 96 Y C 2.421 178.210 175.900 -0.185 0.000 1.155 96 Y CA 1.622 59.670 58.100 -0.087 0.000 1.164 96 Y CB -0.650 37.769 38.460 -0.068 0.000 0.978 96 Y HN 0.237 nan 8.280 nan 0.000 0.513 97 G N -0.016 108.897 108.800 0.190 0.000 2.422 97 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 97 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 97 G C 1.565 176.547 174.900 0.137 0.000 1.140 97 G CA 0.979 46.238 45.100 0.266 0.000 0.775 97 G HN 0.458 nan 8.290 nan 0.000 0.545 98 L N 0.594 121.862 121.223 0.075 0.000 2.376 98 L HA 0.030 4.370 4.340 -0.000 0.000 0.219 98 L C 2.455 179.279 176.870 -0.076 0.000 1.133 98 L CA 0.662 55.520 54.840 0.031 0.000 0.816 98 L CB 0.090 42.172 42.059 0.038 0.000 0.933 98 L HN 0.324 nan 8.230 nan 0.000 0.449 99 V N -7.941 111.840 119.914 -0.222 0.000 3.562 99 V HA 0.202 4.322 4.120 -0.000 0.000 0.270 99 V C 1.680 177.490 176.094 -0.473 0.000 1.418 99 V CA 0.247 62.381 62.300 -0.277 0.000 1.033 99 V CB 0.801 32.478 31.823 -0.242 0.000 0.820 99 V HN 0.121 nan 8.190 nan 0.000 0.441 100 S N 0.604 115.796 115.700 -0.846 0.000 2.562 100 S HA 0.370 4.840 4.470 -0.000 0.000 0.221 100 S C 0.673 174.505 174.600 -1.281 0.000 0.975 100 S CA 0.786 58.221 58.200 -1.275 0.000 0.918 100 S CB -0.358 61.566 63.200 -2.127 0.000 0.772 100 S HN 0.750 nan 8.310 nan 0.000 0.531 101 F N 0.780 120.597 119.950 -0.221 0.000 2.815 101 F HA 0.332 4.859 4.527 -0.000 0.000 0.335 101 F C 1.490 177.238 175.800 -0.087 0.000 1.179 101 F CA -0.636 57.285 58.000 -0.131 0.000 1.204 101 F CB 0.079 39.023 39.000 -0.093 0.000 1.050 101 F HN 0.006 nan 8.300 nan 0.000 0.510 102 Q N 0.613 120.396 119.800 -0.030 0.000 2.172 102 Q HA -0.115 4.225 4.340 -0.000 0.000 0.200 102 Q C 1.666 177.664 176.000 -0.004 0.000 0.964 102 Q CA 1.168 56.963 55.803 -0.014 0.000 0.855 102 Q CB 0.019 28.724 28.738 -0.055 0.000 0.918 102 Q HN 0.504 nan 8.270 nan 0.000 0.444 103 K N -0.388 120.002 120.400 -0.017 0.000 1.984 103 K HA -0.080 4.240 4.320 -0.000 0.000 0.209 103 K C 1.742 178.354 176.600 0.020 0.000 1.046 103 K CA 1.371 57.654 56.287 -0.007 0.000 0.934 103 K CB -0.002 32.485 32.500 -0.022 0.000 0.717 103 K HN 0.263 nan 8.250 nan 0.000 0.438 104 G N -1.908 106.922 108.800 0.049 0.000 2.789 104 G HA2 0.416 4.376 3.960 -0.000 0.000 0.164 104 G HA3 0.416 4.376 3.960 -0.000 0.000 0.164 104 G C 0.490 175.438 174.900 0.079 0.000 1.279 104 G CA 0.487 45.620 45.100 0.055 0.000 0.741 104 G HN 0.518 nan 8.290 nan 0.000 0.685 105 G N -0.843 108.023 108.800 0.110 0.000 1.812 105 G HA2 0.426 4.386 3.960 -0.000 0.000 0.053 105 G HA3 0.426 4.386 3.960 -0.000 0.000 0.053 105 G C -0.338 174.592 174.900 0.049 0.000 0.844 105 G CA 0.946 46.090 45.100 0.073 0.000 1.151 105 G HN 1.907 nan 8.290 nan 0.000 0.362 106 S N -1.057 114.649 115.700 0.011 0.000 2.679 106 S HA 0.486 4.956 4.470 -0.000 0.000 0.326 106 S C 0.797 175.400 174.600 0.005 0.000 0.851 106 S CA 0.909 59.118 58.200 0.016 0.000 0.787 106 S CB 0.493 63.703 63.200 0.018 0.000 1.027 106 S HN 2.070 nan 8.310 nan 0.000 0.496 107 S N 2.917 118.625 115.700 0.012 0.000 2.481 107 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 107 S C 1.555 176.162 174.600 0.011 0.000 0.996 107 S CA 1.202 59.407 58.200 0.010 0.000 0.942 107 S CB -0.285 62.922 63.200 0.012 0.000 0.768 107 S HN 1.170 nan 8.310 nan 0.000 0.520 108 S N 0.199 115.908 115.700 0.015 0.000 2.641 108 S HA 0.198 4.668 4.470 -0.000 0.000 0.239 108 S C 0.205 174.818 174.600 0.021 0.000 1.081 108 S CA -0.052 58.159 58.200 0.019 0.000 0.904 108 S CB -0.324 62.890 63.200 0.023 0.000 0.803 108 S HN 0.338 nan 8.310 nan 0.000 0.510 109 D N 3.496 123.910 120.400 0.024 0.000 2.412 109 D HA 0.383 5.023 4.640 -0.000 0.000 0.224 109 D C -1.774 174.530 176.300 0.006 0.000 1.093 109 D CA -2.394 51.624 54.000 0.030 0.000 0.850 109 D CB 1.836 42.668 40.800 0.053 0.000 1.046 109 D HN 0.050 nan 8.370 nan 0.000 0.507 110 P HA -0.137 nan 4.420 nan 0.000 0.222 110 P C 1.451 178.733 177.300 -0.030 0.000 1.147 110 P CA 0.163 63.252 63.100 -0.018 0.000 0.790 110 P CB 0.585 32.285 31.700 0.001 0.000 0.780 111 L N -0.402 120.828 121.223 0.011 0.000 2.551 111 L HA 0.021 4.361 4.340 -0.000 0.000 0.228 111 L C 1.240 178.156 176.870 0.075 0.000 1.153 111 L CA 1.439 56.315 54.840 0.060 0.000 0.851 111 L CB -0.700 41.390 42.059 0.051 0.000 0.959 111 L HN -0.193 nan 8.230 nan 0.000 0.451 112 K N 0.166 120.531 120.400 -0.058 0.000 3.109 112 K HA 0.274 4.594 4.320 -0.000 0.000 0.214 112 K C -0.264 175.997 176.600 -0.565 0.000 1.196 112 K CA 0.071 56.270 56.287 -0.148 0.000 1.115 112 K CB 0.164 32.726 32.500 0.104 0.000 1.103 112 K HN 0.265 nan 8.250 nan 0.000 0.467 113 T N -3.608 110.398 114.554 -0.912 0.000 2.883 113 T HA 0.121 4.471 4.350 -0.000 0.000 0.301 113 T C 1.210 175.371 174.700 -0.899 0.000 1.158 113 T CA -0.704 60.937 62.100 -0.766 0.000 1.007 113 T CB 1.711 70.420 68.868 -0.266 0.000 1.186 113 T HN 0.024 nan 8.240 nan 0.000 0.499 114 S N 0.644 116.088 115.700 -0.426 0.000 2.402 114 S HA -0.117 4.353 4.470 -0.000 0.000 0.229 114 S C 1.388 176.018 174.600 0.050 0.000 1.021 114 S CA 1.098 59.291 58.200 -0.010 0.000 0.974 114 S CB -0.640 62.672 63.200 0.186 0.000 0.800 114 S HN 0.763 nan 8.310 nan 0.000 0.484 115 E N 1.937 122.132 120.200 -0.009 0.000 2.047 115 E HA 0.128 4.478 4.350 -0.000 0.000 0.191 115 E C 2.330 178.951 176.600 0.035 0.000 0.987 115 E CA 1.154 57.569 56.400 0.024 0.000 0.799 115 E CB -1.114 28.589 29.700 0.005 0.000 0.752 115 E HN 0.617 nan 8.360 nan 0.000 0.449 116 G N 0.310 109.110 108.800 0.001 0.000 2.408 116 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 116 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 116 G C 1.216 176.171 174.900 0.093 0.000 1.150 116 G CA 0.462 45.580 45.100 0.029 0.000 0.776 116 G HN 0.287 nan 8.290 nan 0.000 0.542 117 W N 2.341 123.607 121.300 -0.057 0.000 2.388 117 W HA -0.159 4.501 4.660 -0.000 0.000 0.294 117 W C 2.587 179.218 176.519 0.187 0.000 1.212 117 W CA 1.939 59.331 57.345 0.079 0.000 1.271 117 W CB -0.186 29.352 29.460 0.130 0.000 1.126 117 W HN 0.377 nan 8.180 nan 0.000 0.535 118 S N 0.145 115.972 115.700 0.212 0.000 2.428 118 S HA -0.204 4.266 4.470 -0.000 0.000 0.230 118 S C 1.591 176.220 174.600 0.048 0.000 1.014 118 S CA 1.101 59.381 58.200 0.133 0.000 0.957 118 S CB -0.567 62.717 63.200 0.139 0.000 0.784 118 S HN 0.439 nan 8.310 nan 0.000 0.499 119 Q N -0.203 119.626 119.800 0.048 0.000 2.123 119 Q HA 0.033 4.373 4.340 -0.000 0.000 0.199 119 Q C 1.845 177.850 176.000 0.009 0.000 0.966 119 Q CA 1.369 57.188 55.803 0.027 0.000 0.845 119 Q CB -0.346 28.413 28.738 0.035 0.000 0.907 119 Q HN 0.668 nan 8.270 nan 0.000 0.439 120 F N 1.533 121.375 119.950 -0.181 0.000 2.102 120 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 120 F C 2.168 177.836 175.800 -0.221 0.000 1.105 120 F CA 1.726 59.566 58.000 -0.265 0.000 1.239 120 F CB -0.414 38.264 39.000 -0.537 0.000 0.991 120 F HN -0.076 nan 8.300 nan 0.000 0.474 121 T N 0.713 115.162 114.554 -0.176 0.000 2.684 121 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 121 T C 2.208 176.900 174.700 -0.013 0.000 1.036 121 T CA 1.590 63.621 62.100 -0.114 0.000 1.148 121 T CB -0.925 67.935 68.868 -0.012 0.000 0.863 121 T HN 0.390 nan 8.240 nan 0.000 0.436 122 A N 1.312 124.121 122.820 -0.019 0.000 1.902 122 A HA 0.088 4.408 4.320 -0.000 0.000 0.217 122 A C 2.637 180.235 177.584 0.023 0.000 1.181 122 A CA 1.916 53.961 52.037 0.014 0.000 0.623 122 A CB -1.337 17.659 19.000 -0.007 0.000 0.818 122 A HN 0.525 nan 8.150 nan 0.000 0.443 123 G N -1.532 107.225 108.800 -0.073 0.000 2.408 123 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 123 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 123 G C 1.448 176.258 174.900 -0.149 0.000 1.150 123 G CA 1.041 46.074 45.100 -0.112 0.000 0.776 123 G HN 0.497 nan 8.290 nan 0.000 0.542 124 F N 0.835 120.558 119.950 -0.378 0.000 2.102 124 F HA 0.002 4.529 4.527 -0.000 0.000 0.298 124 F C 2.155 177.872 175.800 -0.137 0.000 1.105 124 F CA 1.490 59.281 58.000 -0.349 0.000 1.239 124 F CB -0.357 38.354 39.000 -0.481 0.000 0.991 124 F HN 0.141 nan 8.300 nan 0.000 0.474 125 F N 0.469 120.350 119.950 -0.115 0.000 2.069 125 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 125 F C 2.123 177.801 175.800 -0.203 0.000 1.113 125 F CA 2.198 60.117 58.000 -0.135 0.000 1.214 125 F CB -0.909 38.081 39.000 -0.017 0.000 0.978 125 F HN -0.145 nan 8.300 nan 0.000 0.474 126 V N 0.496 120.380 119.914 -0.049 0.000 2.295 126 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 126 V C 2.743 178.684 176.094 -0.254 0.000 1.049 126 V CA 2.045 64.260 62.300 -0.142 0.000 1.024 126 V CB -1.675 30.151 31.823 0.005 0.000 0.648 126 V HN 0.568 nan 8.190 nan 0.000 0.447 127 G N -0.797 107.853 108.800 -0.250 0.000 2.422 127 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.218 127 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.218 127 G C 1.708 176.426 174.900 -0.303 0.000 1.140 127 G CA 0.976 45.935 45.100 -0.236 0.000 0.775 127 G HN 0.605 nan 8.290 nan 0.000 0.545 128 A N 0.346 122.859 122.820 -0.511 0.000 1.897 128 A HA 0.169 4.489 4.320 -0.000 0.000 0.215 128 A C 2.411 179.768 177.584 -0.378 0.000 1.181 128 A CA 1.524 53.245 52.037 -0.525 0.000 0.620 128 A CB -0.262 18.189 19.000 -0.916 0.000 0.821 128 A HN 0.266 nan 8.150 nan 0.000 0.443 129 M N -0.368 118.942 119.600 -0.484 0.000 2.099 129 M HA -0.063 4.417 4.480 -0.000 0.000 0.262 129 M C 2.347 178.530 176.300 -0.194 0.000 1.067 129 M CA 1.551 56.609 55.300 -0.404 0.000 1.124 129 M CB -1.897 30.309 32.600 -0.657 0.000 1.353 129 M HN 0.457 nan 8.290 nan 0.000 0.410 130 G N 0.034 108.720 108.800 -0.191 0.000 2.422 130 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 130 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 130 G C 1.695 176.627 174.900 0.053 0.000 1.146 130 G CA 1.518 46.583 45.100 -0.057 0.000 0.769 130 G HN 0.592 nan 8.290 nan 0.000 0.547 131 S N 0.620 116.326 115.700 0.011 0.000 2.446 131 S HA 0.362 4.832 4.470 -0.000 0.000 0.225 131 S C 2.531 177.223 174.600 0.153 0.000 1.016 131 S CA 1.126 59.397 58.200 0.118 0.000 0.943 131 S CB -0.129 63.128 63.200 0.095 0.000 0.786 131 S HN 0.505 nan 8.310 nan 0.000 0.508 132 A N 1.212 124.062 122.820 0.051 0.000 1.930 132 A HA 0.118 4.438 4.320 -0.000 0.000 0.217 132 A C 1.909 179.556 177.584 0.104 0.000 1.175 132 A CA 1.230 53.284 52.037 0.028 0.000 0.627 132 A CB -1.003 17.976 19.000 -0.035 0.000 0.815 132 A HN 0.561 nan 8.150 nan 0.000 0.443 133 F N -0.155 119.808 119.950 0.021 0.000 2.146 133 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 133 F C 2.270 178.215 175.800 0.242 0.000 1.096 133 F CA 1.666 59.728 58.000 0.105 0.000 1.275 133 F CB -0.243 38.764 39.000 0.011 0.000 1.008 133 F HN 0.054 nan 8.300 nan 0.000 0.480 134 V N 0.199 120.238 119.914 0.207 0.000 2.490 134 V HA -0.231 3.889 4.120 -0.000 0.000 0.250 134 V C 2.459 178.660 176.094 0.178 0.000 1.061 134 V CA 1.789 64.200 62.300 0.185 0.000 1.064 134 V CB -0.805 31.147 31.823 0.216 0.000 0.670 134 V HN 0.454 nan 8.190 nan 0.000 0.461 135 A N -0.530 122.363 122.820 0.123 0.000 1.873 135 A HA -0.217 4.103 4.320 -0.000 0.000 0.215 135 A C 2.102 179.665 177.584 -0.035 0.000 1.186 135 A CA 2.000 53.995 52.037 -0.070 0.000 0.616 135 A CB -0.859 17.913 19.000 -0.380 0.000 0.823 135 A HN 0.658 nan 8.150 nan 0.000 0.442 136 F N -0.370 119.479 119.950 -0.169 0.000 2.095 136 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 136 F C 1.909 177.586 175.800 -0.204 0.000 1.104 136 F CA 2.060 59.943 58.000 -0.195 0.000 1.232 136 F CB -0.571 38.279 39.000 -0.249 0.000 0.987 136 F HN 0.255 nan 8.300 nan 0.000 0.475 137 F N 0.859 120.520 119.950 -0.482 0.000 2.095 137 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 137 F C 1.972 177.585 175.800 -0.312 0.000 1.104 137 F CA 1.913 59.611 58.000 -0.504 0.000 1.232 137 F CB -0.593 38.187 39.000 -0.367 0.000 0.987 137 F HN -0.003 nan 8.300 nan 0.000 0.475 138 L N -0.527 120.649 121.223 -0.077 0.000 2.093 138 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 138 L C 2.387 179.195 176.870 -0.103 0.000 1.085 138 L CA 0.981 55.791 54.840 -0.049 0.000 0.755 138 L CB -0.650 41.473 42.059 0.105 0.000 0.904 138 L HN 0.215 nan 8.230 nan 0.000 0.435 139 L N -0.700 120.415 121.223 -0.181 0.000 2.072 139 L HA -0.174 4.166 4.340 -0.000 0.000 0.205 139 L C 2.514 179.236 176.870 -0.247 0.000 1.079 139 L CA 0.865 55.600 54.840 -0.174 0.000 0.752 139 L CB -0.352 41.586 42.059 -0.201 0.000 0.906 139 L HN 0.169 nan 8.230 nan 0.000 0.436 140 E N 0.414 120.316 120.200 -0.497 0.000 2.204 140 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 140 E C 1.036 177.405 176.600 -0.386 0.000 0.990 140 E CA 0.932 57.008 56.400 -0.540 0.000 0.821 140 E CB 0.116 29.256 29.700 -0.934 0.000 0.750 140 E HN 0.356 nan 8.360 nan 0.000 0.477 141 N N -0.516 117.951 118.700 -0.388 0.000 2.338 141 N HA 0.009 4.749 4.740 -0.000 0.000 0.251 141 N C 0.257 175.689 175.510 -0.129 0.000 1.199 141 N CA -0.127 52.740 53.050 -0.305 0.000 0.879 141 N CB 0.153 38.338 38.487 -0.504 0.000 1.159 141 N HN 0.116 nan 8.380 nan 0.000 0.514 142 F N 1.603 121.440 119.950 -0.188 0.000 2.147 142 F HA -0.205 4.321 4.527 -0.000 0.000 0.301 142 F C 1.901 177.666 175.800 -0.059 0.000 1.084 142 F CA 1.139 59.073 58.000 -0.109 0.000 1.268 142 F CB 0.088 39.028 39.000 -0.099 0.000 1.009 142 F HN 0.016 nan 8.300 nan 0.000 0.486 143 L N -0.340 120.829 121.223 -0.090 0.000 2.012 143 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 143 L C 2.419 179.217 176.870 -0.120 0.000 1.073 143 L CA 1.517 56.283 54.840 -0.124 0.000 0.748 143 L CB -1.037 41.012 42.059 -0.016 0.000 0.891 143 L HN 0.054 nan 8.230 nan 0.000 0.431 144 V N -1.729 118.152 119.914 -0.055 0.000 2.358 144 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 144 V C 2.419 178.515 176.094 0.002 0.000 1.047 144 V CA 1.359 63.694 62.300 0.059 0.000 1.035 144 V CB -0.381 31.424 31.823 -0.028 0.000 0.658 144 V HN 0.251 nan 8.190 nan 0.000 0.452 145 V N 0.673 120.500 119.914 -0.146 0.000 2.287 145 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 145 V C 2.341 178.301 176.094 -0.223 0.000 1.053 145 V CA 2.529 64.730 62.300 -0.164 0.000 1.027 145 V CB -0.736 30.975 31.823 -0.187 0.000 0.646 145 V HN 0.663 nan 8.190 nan 0.000 0.447 146 D N 0.457 120.587 120.400 -0.450 0.000 2.104 146 D HA -0.128 4.512 4.640 -0.000 0.000 0.194 146 D C 2.177 178.375 176.300 -0.170 0.000 0.994 146 D CA 1.624 55.383 54.000 -0.402 0.000 0.830 146 D CB -0.479 39.989 40.800 -0.554 0.000 0.959 146 D HN 0.354 nan 8.370 nan 0.000 0.452 147 G N 0.091 108.840 108.800 -0.085 0.000 2.422 147 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 147 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 147 G C 1.811 176.778 174.900 0.112 0.000 1.146 147 G CA 0.609 45.664 45.100 -0.076 0.000 0.769 147 G HN 0.368 nan 8.290 nan 0.000 0.547 148 I N 0.596 121.300 120.570 0.222 0.000 2.226 148 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 148 I C 2.685 178.840 176.117 0.063 0.000 1.100 148 I CA 0.888 62.288 61.300 0.167 0.000 1.374 148 I CB -0.042 38.000 38.000 0.070 0.000 1.057 148 I HN 0.114 nan 8.210 nan 0.000 0.413 149 M N -0.281 119.322 119.600 0.005 0.000 2.319 149 M HA -0.081 4.399 4.480 -0.000 0.000 0.265 149 M C 2.208 178.498 176.300 -0.016 0.000 1.068 149 M CA 1.645 56.938 55.300 -0.011 0.000 1.118 149 M CB -1.548 31.032 32.600 -0.033 0.000 1.395 149 M HN 0.376 nan 8.290 nan 0.000 0.435 150 T N -3.959 110.575 114.554 -0.034 0.000 3.069 150 T HA 0.435 4.785 4.350 -0.000 0.000 0.252 150 T C 1.416 176.088 174.700 -0.047 0.000 1.053 150 T CA 0.717 62.789 62.100 -0.047 0.000 0.964 150 T CB 0.288 69.111 68.868 -0.075 0.000 1.005 150 T HN 0.520 nan 8.240 nan 0.000 0.532 151 G N 1.208 109.992 108.800 -0.027 0.000 2.175 151 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 151 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 151 G C 0.643 175.496 174.900 -0.078 0.000 0.982 151 G CA 0.320 45.408 45.100 -0.020 0.000 0.641 151 G HN 0.569 nan 8.290 nan 0.000 0.527 152 L N -0.170 120.932 121.223 -0.201 0.000 2.123 152 L HA -0.024 4.315 4.340 -0.000 0.000 0.217 152 L C 2.088 178.669 176.870 -0.483 0.000 1.081 152 L CA 2.854 57.441 54.840 -0.422 0.000 0.772 152 L CB -0.457 41.173 42.059 -0.716 0.000 0.890 152 L HN 0.366 nan 8.230 nan 0.000 0.437 153 F N -0.421 119.510 119.950 -0.031 0.000 2.641 153 F HA 0.251 4.778 4.527 -0.000 0.000 0.302 153 F C 1.107 176.895 175.800 -0.019 0.000 1.098 153 F CA -0.311 57.674 58.000 -0.025 0.000 1.318 153 F CB -0.352 38.633 39.000 -0.026 0.000 1.035 153 F HN 0.149 nan 8.300 nan 0.000 0.551 154 N N 0.000 118.754 118.700 0.090 0.000 1.763 154 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 154 N CA 0.000 53.084 53.050 0.056 0.000 0.885 154 N CB 0.000 38.519 38.487 0.053 0.000 1.341 154 N HN 0.000 nan 8.380 nan 0.000 0.667