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 1b5l_1_A DATA FIRST_RESID 1 DATA SEQUENCE cYLSRKLMLD ARENLKLLDR MNRLSPHSCL QDRKDFGLPQ EMVEGDQLQK DATA SEQUENCE DQAFPVLYEM LQQSFNLFYT EHSSAAWDTT LLEQLCTGLQ QQLDHLDTcR DATA SEQUENCE GXXXXXXXXX XXXMDPIVTV KKYFQGIYDY LQEKGYSDCA WEIVRVEMMR DATA SEQUENCE ALTVSTTLQK RLTK 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.097 174.090 0.012 0.000 1.270 1 c CA 0.000 56.339 56.329 0.017 0.000 1.963 1 c CB 0.000 42.490 42.510 -0.032 0.000 2.134 2 Y N 2.485 122.786 120.300 0.001 0.000 2.574 2 Y HA 0.288 4.947 4.550 0.182 0.000 0.294 2 Y C 1.086 176.969 175.900 -0.029 0.000 1.142 2 Y CA 1.243 59.337 58.100 -0.011 0.000 1.314 2 Y CB -0.305 38.149 38.460 -0.011 0.000 0.991 2 Y HN 0.531 nan 8.280 nan 0.000 0.555 3 L N -0.272 120.608 121.223 -0.571 0.000 2.653 3 L HA 0.144 4.590 4.340 0.177 0.000 0.231 3 L C 2.006 178.736 176.870 -0.232 0.000 1.153 3 L CA -0.013 54.535 54.840 -0.486 0.000 0.933 3 L CB -0.276 41.409 42.059 -0.624 0.000 1.175 3 L HN 0.172 nan 8.230 nan 0.000 0.473 4 S N 0.310 115.934 115.700 -0.127 0.000 2.359 4 S HA -0.179 4.397 4.470 0.177 0.000 0.223 4 S C 2.135 176.703 174.600 -0.052 0.000 1.039 4 S CA 1.382 59.548 58.200 -0.058 0.000 1.042 4 S CB -0.086 63.102 63.200 -0.021 0.000 0.915 4 S HN 0.429 nan 8.310 nan 0.000 0.439 5 R N 1.060 121.530 120.500 -0.051 0.000 2.075 5 R HA 0.021 4.468 4.340 0.177 0.000 0.232 5 R C 2.329 178.592 176.300 -0.060 0.000 1.126 5 R CA 1.160 57.237 56.100 -0.039 0.000 0.963 5 R CB -0.683 29.602 30.300 -0.024 0.000 0.858 5 R HN 0.250 nan 8.270 nan 0.000 0.435 6 K N 1.516 121.849 120.400 -0.111 0.000 2.063 6 K HA -0.087 4.339 4.320 0.177 0.000 0.208 6 K C 2.135 178.666 176.600 -0.115 0.000 1.048 6 K CA 1.249 57.441 56.287 -0.159 0.000 0.928 6 K CB -0.552 31.745 32.500 -0.338 0.000 0.713 6 K HN 0.102 nan 8.250 nan 0.000 0.442 7 L N -0.194 120.965 121.223 -0.106 0.000 2.042 7 L HA -0.212 4.234 4.340 0.177 0.000 0.210 7 L C 2.411 179.280 176.870 -0.001 0.000 1.076 7 L CA 1.183 56.012 54.840 -0.018 0.000 0.749 7 L CB -0.421 41.630 42.059 -0.013 0.000 0.893 7 L HN 0.264 nan 8.230 nan 0.000 0.432 8 M N -0.737 118.855 119.600 -0.012 0.000 2.175 8 M HA -0.160 4.426 4.480 0.177 0.000 0.264 8 M C 2.302 178.601 176.300 -0.001 0.000 1.063 8 M CA 1.667 56.965 55.300 -0.003 0.000 1.119 8 M CB -0.989 31.608 32.600 -0.005 0.000 1.377 8 M HN 0.241 nan 8.290 nan 0.000 0.415 9 L N -0.444 120.775 121.223 -0.006 0.000 2.093 9 L HA -0.205 4.241 4.340 0.177 0.000 0.208 9 L C 2.050 178.928 176.870 0.012 0.000 1.085 9 L CA 0.771 55.611 54.840 0.000 0.000 0.755 9 L CB -0.715 41.341 42.059 -0.006 0.000 0.904 9 L HN 0.230 nan 8.230 nan 0.000 0.435 10 D N 0.500 120.917 120.400 0.028 0.000 2.097 10 D HA -0.170 4.576 4.640 0.177 0.000 0.195 10 D C 2.249 178.562 176.300 0.022 0.000 0.989 10 D CA 1.615 55.642 54.000 0.046 0.000 0.827 10 D CB -0.042 40.813 40.800 0.092 0.000 0.966 10 D HN 0.297 nan 8.370 nan 0.000 0.456 11 A N 1.286 124.116 122.820 0.018 0.000 1.877 11 A HA -0.197 4.229 4.320 0.177 0.000 0.216 11 A C 2.182 179.769 177.584 0.005 0.000 1.186 11 A CA 1.320 53.364 52.037 0.011 0.000 0.620 11 A CB -0.446 18.561 19.000 0.011 0.000 0.822 11 A HN 0.132 nan 8.150 nan 0.000 0.443 12 R N -0.811 119.691 120.500 0.004 0.000 2.091 12 R HA -0.169 4.277 4.340 0.177 0.000 0.238 12 R C 2.212 178.509 176.300 -0.005 0.000 1.136 12 R CA 1.570 57.670 56.100 0.000 0.000 0.959 12 R CB -0.312 29.988 30.300 0.001 0.000 0.856 12 R HN 0.609 nan 8.270 nan 0.000 0.437 13 E N 1.062 121.259 120.200 -0.005 0.000 2.106 13 E HA -0.137 4.319 4.350 0.177 0.000 0.192 13 E C 1.524 178.108 176.600 -0.027 0.000 0.984 13 E CA 1.306 57.699 56.400 -0.012 0.000 0.806 13 E CB -0.098 29.599 29.700 -0.006 0.000 0.750 13 E HN 0.208 nan 8.360 nan 0.000 0.458 14 N N 0.117 118.801 118.700 -0.027 0.000 2.142 14 N HA -0.112 4.734 4.740 0.177 0.000 0.186 14 N C 1.875 177.350 175.510 -0.058 0.000 1.023 14 N CA 0.948 53.967 53.050 -0.053 0.000 0.852 14 N CB -0.310 38.155 38.487 -0.036 0.000 0.998 14 N HN 0.240 nan 8.380 nan 0.000 0.424 15 L N 1.051 122.257 121.223 -0.027 0.000 2.083 15 L HA -0.140 4.306 4.340 0.177 0.000 0.209 15 L C 2.476 179.331 176.870 -0.026 0.000 1.083 15 L CA 1.148 55.978 54.840 -0.017 0.000 0.752 15 L CB -0.275 41.783 42.059 -0.001 0.000 0.899 15 L HN 0.184 nan 8.230 nan 0.000 0.433 16 K N 0.520 120.904 120.400 -0.026 0.000 2.057 16 K HA -0.172 4.254 4.320 0.177 0.000 0.207 16 K C 2.131 178.708 176.600 -0.040 0.000 1.049 16 K CA 1.236 57.508 56.287 -0.026 0.000 0.931 16 K CB -0.045 32.443 32.500 -0.021 0.000 0.714 16 K HN 0.207 nan 8.250 nan 0.000 0.440 17 L N 0.748 121.936 121.223 -0.059 0.000 2.046 17 L HA -0.180 4.266 4.340 0.177 0.000 0.208 17 L C 2.471 179.280 176.870 -0.101 0.000 1.077 17 L CA 0.509 55.301 54.840 -0.081 0.000 0.747 17 L CB -0.457 41.540 42.059 -0.104 0.000 0.896 17 L HN 0.249 nan 8.230 nan 0.000 0.432 18 L N 0.246 121.397 121.223 -0.120 0.000 2.056 18 L HA -0.206 4.240 4.340 0.177 0.000 0.207 18 L C 1.994 178.840 176.870 -0.041 0.000 1.078 18 L CA 1.975 56.744 54.840 -0.119 0.000 0.749 18 L CB -0.570 41.417 42.059 -0.119 0.000 0.901 18 L HN 0.236 nan 8.230 nan 0.000 0.433 19 D N -0.780 119.604 120.400 -0.026 0.000 2.117 19 D HA -0.258 4.488 4.640 0.177 0.000 0.197 19 D C 2.386 178.680 176.300 -0.011 0.000 0.987 19 D CA 1.367 55.363 54.000 -0.007 0.000 0.829 19 D CB -0.049 40.749 40.800 -0.005 0.000 0.961 19 D HN 0.280 nan 8.370 nan 0.000 0.460 20 R N -0.138 120.348 120.500 -0.023 0.000 2.081 20 R HA -0.146 4.301 4.340 0.177 0.000 0.235 20 R C 2.528 178.814 176.300 -0.024 0.000 1.131 20 R CA 1.815 57.901 56.100 -0.022 0.000 0.960 20 R CB -0.368 29.915 30.300 -0.028 0.000 0.856 20 R HN 0.413 nan 8.270 nan 0.000 0.436 21 M N -0.083 119.498 119.600 -0.032 0.000 2.175 21 M HA -0.086 4.500 4.480 0.177 0.000 0.264 21 M C 0.939 177.234 176.300 -0.009 0.000 1.063 21 M CA 1.806 57.088 55.300 -0.029 0.000 1.119 21 M CB -0.278 32.295 32.600 -0.044 0.000 1.377 21 M HN 0.018 nan 8.290 nan 0.000 0.415 22 N N 1.383 120.088 118.700 0.008 0.000 2.142 22 N HA -0.078 4.768 4.740 0.177 0.000 0.186 22 N C 1.750 177.268 175.510 0.012 0.000 1.023 22 N CA 1.550 54.617 53.050 0.029 0.000 0.852 22 N CB -0.461 38.053 38.487 0.045 0.000 0.998 22 N HN 0.526 nan 8.380 nan 0.000 0.424 23 R N 0.252 120.753 120.500 0.003 0.000 2.148 23 R HA 0.074 4.520 4.340 0.177 0.000 0.227 23 R C 1.383 177.674 176.300 -0.015 0.000 1.103 23 R CA 0.625 56.724 56.100 -0.002 0.000 0.983 23 R CB -0.142 30.156 30.300 -0.003 0.000 0.874 23 R HN 0.235 nan 8.270 nan 0.000 0.451 24 L N 1.162 122.370 121.223 -0.025 0.000 2.607 24 L HA 0.086 4.532 4.340 0.177 0.000 0.228 24 L C 0.612 177.439 176.870 -0.072 0.000 1.123 24 L CA -0.341 54.475 54.840 -0.040 0.000 0.890 24 L CB 0.245 42.282 42.059 -0.037 0.000 1.103 24 L HN 0.036 nan 8.230 nan 0.000 0.468 25 S N 0.453 116.108 115.700 -0.074 0.000 2.555 25 S HA 0.060 4.636 4.470 0.177 0.000 0.293 25 S C -1.475 172.982 174.600 -0.239 0.000 1.248 25 S CA -0.946 57.163 58.200 -0.153 0.000 1.096 25 S CB 0.426 63.589 63.200 -0.061 0.000 0.881 25 S HN 0.017 nan 8.310 nan 0.000 0.498 26 P HA -0.030 nan 4.420 nan 0.000 0.234 26 P C -0.143 177.000 177.300 -0.261 0.000 1.162 26 P CA 1.007 63.907 63.100 -0.333 0.000 0.759 26 P CB -0.092 31.417 31.700 -0.318 0.000 0.813 27 H N -1.916 117.174 119.070 0.033 0.000 2.472 27 H HA 0.359 5.020 4.556 0.175 0.000 0.338 27 H C 0.358 175.707 175.328 0.035 0.000 1.133 27 H CA -0.674 55.396 56.048 0.037 0.000 1.216 27 H CB 1.170 30.963 29.762 0.051 0.000 1.497 27 H HN -0.242 nan 8.280 nan 0.000 0.500 28 S N 1.274 117.064 115.700 0.150 0.000 2.506 28 S HA 0.136 4.712 4.470 0.177 0.000 0.245 28 S C 0.360 175.013 174.600 0.088 0.000 1.088 28 S CA -0.485 57.769 58.200 0.090 0.000 1.099 28 S CB -0.742 62.494 63.200 0.060 0.000 0.805 28 S HN 0.526 nan 8.310 nan 0.000 0.461 29 C N 2.234 121.603 119.300 0.116 0.000 2.608 29 C HA 0.024 4.590 4.460 0.177 0.000 0.407 29 C C 0.996 176.028 174.990 0.069 0.000 1.322 29 C CA -0.761 58.312 59.018 0.090 0.000 1.778 29 C CB -1.107 26.700 27.740 0.111 0.000 2.654 29 C HN 0.525 nan 8.230 nan 0.000 0.622 30 L N 3.195 124.450 121.223 0.054 0.000 2.380 30 L HA 0.094 4.540 4.340 0.177 0.000 0.273 30 L C 1.480 178.378 176.870 0.046 0.000 1.138 30 L CA 0.108 54.974 54.840 0.042 0.000 0.832 30 L CB 0.265 42.343 42.059 0.031 0.000 1.124 30 L HN 0.759 nan 8.230 nan 0.000 0.454 31 Q N 0.509 120.332 119.800 0.039 0.000 2.561 31 Q HA -0.088 4.358 4.340 0.177 0.000 0.217 31 Q C -0.195 175.821 176.000 0.028 0.000 0.980 31 Q CA 0.212 56.037 55.803 0.036 0.000 0.927 31 Q CB -0.212 28.543 28.738 0.028 0.000 0.980 31 Q HN 0.546 nan 8.270 nan 0.000 0.525 32 D N 2.457 122.872 120.400 0.025 0.000 3.167 32 D HA -0.113 4.633 4.640 0.177 0.000 0.232 32 D C 0.274 176.578 176.300 0.006 0.000 1.231 32 D CA 0.712 54.721 54.000 0.015 0.000 0.845 32 D CB 0.237 41.048 40.800 0.018 0.000 1.157 32 D HN 0.066 nan 8.370 nan 0.000 0.576 33 R N 2.325 122.820 120.500 -0.008 0.000 2.411 33 R HA -0.161 4.285 4.340 0.177 0.000 0.283 33 R C -0.124 176.137 176.300 -0.066 0.000 0.968 33 R CA 0.997 57.079 56.100 -0.030 0.000 1.070 33 R CB 0.315 30.594 30.300 -0.035 0.000 0.833 33 R HN 0.285 nan 8.270 nan 0.000 0.431 34 K N 1.783 122.120 120.400 -0.106 0.000 2.622 34 K HA 0.169 4.595 4.320 0.177 0.000 0.263 34 K C -2.182 174.257 176.600 -0.268 0.000 0.947 34 K CA -0.583 55.555 56.287 -0.248 0.000 0.885 34 K CB 1.287 33.609 32.500 -0.297 0.000 1.362 34 K HN 0.698 nan 8.250 nan 0.000 0.413 35 D N 3.280 123.436 120.400 -0.408 0.000 2.629 35 D HA 0.375 5.121 4.640 0.177 0.000 0.250 35 D C -0.107 175.932 176.300 -0.435 0.000 1.126 35 D CA -0.284 53.556 54.000 -0.267 0.000 0.852 35 D CB 0.746 41.454 40.800 -0.154 0.000 1.335 35 D HN 0.363 nan 8.370 nan 0.000 0.518 36 F N 0.838 120.724 119.950 -0.107 0.000 2.695 36 F HA 0.237 4.879 4.527 0.192 0.000 0.303 36 F C 1.836 177.671 175.800 0.058 0.000 1.091 36 F CA -0.040 57.892 58.000 -0.115 0.000 1.300 36 F CB 0.624 39.482 39.000 -0.237 0.000 1.071 36 F HN 0.630 nan 8.300 nan 0.000 0.578 37 G N 2.094 110.994 108.800 0.167 0.000 2.338 37 G HA2 -0.322 3.744 3.960 0.177 0.000 0.296 37 G HA3 -0.322 3.744 3.960 0.177 0.000 0.296 37 G C -0.033 174.966 174.900 0.165 0.000 1.040 37 G CA -0.075 45.105 45.100 0.134 0.000 1.004 37 G HN 0.319 nan 8.290 nan 0.000 0.509 38 L N 0.893 122.177 121.223 0.102 0.000 2.477 38 L HA 0.513 4.959 4.340 0.177 0.000 0.272 38 L C -1.498 175.238 176.870 -0.224 0.000 1.157 38 L CA -1.637 53.010 54.840 -0.322 0.000 0.889 38 L CB 0.503 42.385 42.059 -0.294 0.000 1.158 38 L HN -0.019 nan 8.230 nan 0.000 0.473 39 P HA 0.091 nan 4.420 nan 0.000 0.232 39 P C 0.243 177.468 177.300 -0.125 0.000 1.738 39 P CA 0.149 63.169 63.100 -0.134 0.000 0.948 39 P CB 0.090 31.727 31.700 -0.104 0.000 1.943 40 Q N 0.393 120.125 119.800 -0.114 0.000 2.248 40 Q HA -0.235 4.211 4.340 0.177 0.000 0.208 40 Q C 1.643 177.613 176.000 -0.051 0.000 0.984 40 Q CA 1.393 57.146 55.803 -0.082 0.000 0.875 40 Q CB -0.245 28.457 28.738 -0.059 0.000 0.910 40 Q HN 0.530 nan 8.270 nan 0.000 0.433 41 E N 0.772 120.947 120.200 -0.042 0.000 2.068 41 E HA -0.341 4.115 4.350 0.177 0.000 0.207 41 E C 2.003 178.592 176.600 -0.019 0.000 1.032 41 E CA 1.873 58.259 56.400 -0.024 0.000 0.839 41 E CB -0.661 29.027 29.700 -0.019 0.000 0.758 41 E HN 0.554 nan 8.360 nan 0.000 0.457 42 M N 0.283 119.870 119.600 -0.022 0.000 2.907 42 M HA -0.281 4.305 4.480 0.177 0.000 0.263 42 M C 2.296 178.593 176.300 -0.005 0.000 1.036 42 M CA 2.485 57.778 55.300 -0.011 0.000 1.047 42 M CB -1.059 31.532 32.600 -0.016 0.000 1.284 42 M HN 0.107 nan 8.290 nan 0.000 0.500 43 V N 0.325 120.232 119.914 -0.010 0.000 3.647 43 V HA -0.011 4.215 4.120 0.177 0.000 0.279 43 V C 2.052 178.144 176.094 -0.004 0.000 1.314 43 V CA 1.287 63.584 62.300 -0.004 0.000 1.125 43 V CB -0.571 31.249 31.823 -0.004 0.000 0.907 43 V HN 0.669 nan 8.190 nan 0.000 0.434 44 E N 0.135 120.330 120.200 -0.009 0.000 2.208 44 E HA -0.055 4.401 4.350 0.177 0.000 0.193 44 E C 1.759 178.357 176.600 -0.002 0.000 0.988 44 E CA 1.329 57.725 56.400 -0.007 0.000 0.828 44 E CB -0.060 29.633 29.700 -0.010 0.000 0.763 44 E HN 0.604 nan 8.360 nan 0.000 0.478 45 G N -0.381 108.418 108.800 -0.001 0.000 3.215 45 G HA2 -0.009 4.057 3.960 0.177 0.000 0.236 45 G HA3 -0.009 4.057 3.960 0.177 0.000 0.236 45 G C -0.359 174.544 174.900 0.005 0.000 1.029 45 G CA 0.153 45.254 45.100 0.002 0.000 0.909 45 G HN 0.264 nan 8.290 nan 0.000 0.543 46 D N 0.870 121.274 120.400 0.007 0.000 2.718 46 D HA -0.147 4.599 4.640 0.177 0.000 0.242 46 D C 1.300 177.607 176.300 0.012 0.000 1.123 46 D CA 0.908 54.915 54.000 0.011 0.000 0.690 46 D CB -1.184 39.624 40.800 0.013 0.000 1.059 46 D HN 0.671 nan 8.370 nan 0.000 0.429 47 Q N -0.095 119.711 119.800 0.011 0.000 2.294 47 Q HA 0.329 4.775 4.340 0.177 0.000 0.256 47 Q C 0.055 176.065 176.000 0.016 0.000 0.907 47 Q CA -0.281 55.529 55.803 0.012 0.000 0.954 47 Q CB -0.054 28.689 28.738 0.008 0.000 1.102 47 Q HN 0.386 nan 8.270 nan 0.000 0.429 48 L N -3.565 117.670 121.223 0.021 0.000 2.466 48 L HA 0.496 4.943 4.340 0.177 0.000 0.258 48 L C -0.648 176.241 176.870 0.031 0.000 0.973 48 L CA -1.271 53.586 54.840 0.027 0.000 0.826 48 L CB 1.319 43.397 42.059 0.032 0.000 1.372 48 L HN -0.150 nan 8.230 nan 0.000 0.409 49 Q N 1.177 120.997 119.800 0.033 0.000 2.454 49 Q HA 0.083 4.529 4.340 0.177 0.000 0.247 49 Q C 0.830 176.858 176.000 0.046 0.000 1.028 49 Q CA 0.114 55.937 55.803 0.033 0.000 0.910 49 Q CB 1.424 30.179 28.738 0.029 0.000 1.276 49 Q HN 0.863 nan 8.270 nan 0.000 0.489 50 K N 1.330 121.757 120.400 0.044 0.000 2.147 50 K HA -0.193 4.233 4.320 0.177 0.000 0.205 50 K C 0.884 177.531 176.600 0.079 0.000 1.049 50 K CA 1.974 58.298 56.287 0.061 0.000 0.936 50 K CB 0.073 32.599 32.500 0.045 0.000 0.722 50 K HN 0.572 nan 8.250 nan 0.000 0.446 51 D N -0.177 120.254 120.400 0.052 0.000 2.371 51 D HA -0.164 4.582 4.640 0.177 0.000 0.221 51 D C 1.666 178.016 176.300 0.083 0.000 0.986 51 D CA 0.860 54.889 54.000 0.048 0.000 0.899 51 D CB 0.075 40.884 40.800 0.016 0.000 0.902 51 D HN 0.442 nan 8.370 nan 0.000 0.530 52 Q N -0.742 119.109 119.800 0.085 0.000 2.423 52 Q HA 0.298 4.744 4.340 0.177 0.000 0.231 52 Q C 2.000 178.064 176.000 0.106 0.000 0.894 52 Q CA 0.504 56.359 55.803 0.087 0.000 0.938 52 Q CB 0.196 28.970 28.738 0.059 0.000 1.079 52 Q HN 0.255 nan 8.270 nan 0.000 0.552 53 A N 0.480 123.366 122.820 0.110 0.000 1.877 53 A HA -0.196 4.230 4.320 0.177 0.000 0.216 53 A C 1.776 179.442 177.584 0.136 0.000 1.186 53 A CA 1.232 53.331 52.037 0.104 0.000 0.620 53 A CB -0.882 18.174 19.000 0.094 0.000 0.822 53 A HN 0.558 nan 8.150 nan 0.000 0.443 54 F N 1.831 121.808 119.950 0.045 0.000 2.069 54 F HA -0.093 4.557 4.527 0.205 0.000 0.298 54 F C -0.405 175.448 175.800 0.088 0.000 1.113 54 F CA 2.152 60.188 58.000 0.061 0.000 1.214 54 F CB -0.855 38.168 39.000 0.038 0.000 0.978 54 F HN 0.183 nan 8.300 nan 0.000 0.474 55 P HA -0.136 nan 4.420 nan 0.000 0.218 55 P C 2.022 179.375 177.300 0.089 0.000 1.148 55 P CA 1.632 64.852 63.100 0.200 0.000 0.822 55 P CB -0.179 31.641 31.700 0.200 0.000 0.784 56 V N 0.159 120.116 119.914 0.072 0.000 2.379 56 V HA -0.187 4.039 4.120 0.177 0.000 0.245 56 V C 2.658 178.764 176.094 0.021 0.000 1.044 56 V CA 1.419 63.752 62.300 0.055 0.000 1.036 56 V CB -1.187 30.667 31.823 0.052 0.000 0.664 56 V HN 0.034 nan 8.190 nan 0.000 0.453 57 L N -0.623 120.581 121.223 -0.032 0.000 2.056 57 L HA -0.170 4.276 4.340 0.177 0.000 0.207 57 L C 2.262 179.059 176.870 -0.121 0.000 1.078 57 L CA 2.073 56.868 54.840 -0.075 0.000 0.749 57 L CB -0.897 41.094 42.059 -0.114 0.000 0.901 57 L HN 0.406 nan 8.230 nan 0.000 0.433 58 Y N 0.202 120.307 120.300 -0.325 0.000 2.181 58 Y HA -0.223 4.442 4.550 0.192 0.000 0.288 58 Y C 2.556 178.379 175.900 -0.128 0.000 1.146 58 Y CA 1.995 59.920 58.100 -0.291 0.000 1.164 58 Y CB 0.063 38.289 38.460 -0.389 0.000 0.982 58 Y HN 0.277 nan 8.280 nan 0.000 0.515 59 E N -0.470 119.773 120.200 0.072 0.000 2.106 59 E HA -0.184 4.272 4.350 0.177 0.000 0.192 59 E C 2.148 178.724 176.600 -0.041 0.000 0.984 59 E CA 1.079 57.505 56.400 0.044 0.000 0.806 59 E CB -0.175 29.580 29.700 0.091 0.000 0.750 59 E HN 0.491 nan 8.360 nan 0.000 0.458 60 M N 0.078 119.686 119.600 0.013 0.000 2.117 60 M HA -0.128 4.458 4.480 0.177 0.000 0.262 60 M C 2.434 178.731 176.300 -0.004 0.000 1.065 60 M CA 1.139 56.499 55.300 0.099 0.000 1.114 60 M CB -0.857 31.816 32.600 0.122 0.000 1.361 60 M HN 0.105 nan 8.290 nan 0.000 0.408 61 L N -0.778 120.386 121.223 -0.098 0.000 2.109 61 L HA -0.201 4.245 4.340 0.177 0.000 0.207 61 L C 2.580 179.363 176.870 -0.145 0.000 1.086 61 L CA 0.941 55.711 54.840 -0.117 0.000 0.760 61 L CB -0.667 41.263 42.059 -0.215 0.000 0.910 61 L HN 0.275 nan 8.230 nan 0.000 0.437 62 Q N -0.031 119.611 119.800 -0.264 0.000 2.050 62 Q HA -0.220 4.226 4.340 0.177 0.000 0.202 62 Q C 2.292 178.234 176.000 -0.097 0.000 0.980 62 Q CA 1.605 57.304 55.803 -0.173 0.000 0.840 62 Q CB -0.022 28.624 28.738 -0.154 0.000 0.898 62 Q HN 0.304 nan 8.270 nan 0.000 0.424 63 Q N -0.423 119.193 119.800 -0.306 0.000 2.124 63 Q HA -0.069 4.377 4.340 0.177 0.000 0.202 63 Q C 2.292 177.983 176.000 -0.515 0.000 0.977 63 Q CA 1.579 57.010 55.803 -0.620 0.000 0.850 63 Q CB -0.361 27.471 28.738 -1.509 0.000 0.901 63 Q HN 0.341 nan 8.270 nan 0.000 0.429 64 S N 0.815 116.350 115.700 -0.276 0.000 2.356 64 S HA -0.127 4.449 4.470 0.177 0.000 0.223 64 S C 1.587 176.312 174.600 0.209 0.000 1.032 64 S CA 1.088 59.356 58.200 0.113 0.000 1.005 64 S CB -0.400 62.968 63.200 0.281 0.000 0.867 64 S HN 0.410 nan 8.310 nan 0.000 0.449 65 F N 2.828 122.828 119.950 0.084 0.000 2.102 65 F HA -0.133 4.491 4.527 0.161 0.000 0.298 65 F C 1.771 177.675 175.800 0.174 0.000 1.105 65 F CA 1.553 59.639 58.000 0.142 0.000 1.239 65 F CB -0.779 38.235 39.000 0.024 0.000 0.991 65 F HN 0.205 nan 8.300 nan 0.000 0.474 66 N N 0.225 118.963 118.700 0.065 0.000 2.104 66 N HA -0.229 4.617 4.740 0.177 0.000 0.190 66 N C 1.779 177.348 175.510 0.099 0.000 1.024 66 N CA 1.261 54.341 53.050 0.051 0.000 0.853 66 N CB -0.331 38.232 38.487 0.127 0.000 1.008 66 N HN 0.271 nan 8.380 nan 0.000 0.424 67 L N 0.176 121.446 121.223 0.078 0.000 2.017 67 L HA -0.075 4.371 4.340 0.177 0.000 0.208 67 L C 1.459 178.302 176.870 -0.045 0.000 1.073 67 L CA 1.661 56.525 54.840 0.040 0.000 0.745 67 L CB -0.515 41.434 42.059 -0.183 0.000 0.894 67 L HN 0.066 nan 8.230 nan 0.000 0.432 68 F N -2.125 117.834 119.950 0.015 0.000 2.407 68 F HA -0.126 4.489 4.527 0.147 0.000 0.299 68 F C 2.244 177.934 175.800 -0.184 0.000 1.097 68 F CA 1.061 59.008 58.000 -0.088 0.000 1.422 68 F CB -0.841 38.099 39.000 -0.100 0.000 1.067 68 F HN 0.142 nan 8.300 nan 0.000 0.539 69 Y N 0.632 120.788 120.300 -0.240 0.000 2.200 69 Y HA -0.205 4.448 4.550 0.172 0.000 0.290 69 Y C 2.480 178.366 175.900 -0.024 0.000 1.137 69 Y CA 2.035 59.968 58.100 -0.278 0.000 1.163 69 Y CB -0.669 37.447 38.460 -0.572 0.000 0.988 69 Y HN -0.084 nan 8.280 nan 0.000 0.518 70 T N -0.008 114.637 114.554 0.150 0.000 2.821 70 T HA -0.190 4.266 4.350 0.177 0.000 0.267 70 T C 1.717 176.460 174.700 0.071 0.000 1.046 70 T CA 1.581 63.802 62.100 0.202 0.000 1.139 70 T CB -0.215 68.908 68.868 0.425 0.000 0.871 70 T HN 0.468 nan 8.240 nan 0.000 0.454 71 E N 0.001 120.131 120.200 -0.117 0.000 2.072 71 E HA -0.212 4.244 4.350 0.177 0.000 0.191 71 E C 2.075 178.446 176.600 -0.381 0.000 0.985 71 E CA 1.033 57.015 56.400 -0.695 0.000 0.801 71 E CB -0.071 28.979 29.700 -1.085 0.000 0.750 71 E HN 0.616 nan 8.360 nan 0.000 0.452 72 H N 0.041 118.917 119.070 -0.324 0.000 2.353 72 H HA -0.008 4.655 4.556 0.178 0.000 0.300 72 H C 2.008 177.176 175.328 -0.266 0.000 1.090 72 H CA 2.135 58.010 56.048 -0.289 0.000 1.327 72 H CB -0.241 29.318 29.762 -0.338 0.000 1.383 72 H HN 0.006 nan 8.280 nan 0.000 0.508 73 S N -0.884 114.627 115.700 -0.316 0.000 2.462 73 S HA -0.144 4.432 4.470 0.177 0.000 0.243 73 S C 1.548 176.044 174.600 -0.173 0.000 1.003 73 S CA 1.275 59.319 58.200 -0.260 0.000 0.970 73 S CB -0.218 62.910 63.200 -0.120 0.000 0.762 73 S HN 0.719 nan 8.310 nan 0.000 0.510 74 S N -0.879 114.722 115.700 -0.165 0.000 2.787 74 S HA 0.625 5.201 4.470 0.177 0.000 0.255 74 S C 0.447 174.977 174.600 -0.118 0.000 1.051 74 S CA -0.082 58.060 58.200 -0.097 0.000 1.124 74 S CB 0.206 63.393 63.200 -0.022 0.000 1.104 74 S HN 0.413 nan 8.310 nan 0.000 0.623 75 A N 2.134 124.841 122.820 -0.189 0.000 2.262 75 A HA 0.814 5.240 4.320 0.177 0.000 0.273 75 A C 0.883 178.435 177.584 -0.053 0.000 1.202 75 A CA -0.025 51.920 52.037 -0.152 0.000 0.811 75 A CB -0.678 18.223 19.000 -0.164 0.000 1.159 75 A HN 1.015 nan 8.150 nan 0.000 0.505 76 A N -1.804 121.005 122.820 -0.019 0.000 2.448 76 A HA 0.276 4.702 4.320 0.177 0.000 0.239 76 A C 0.651 178.322 177.584 0.146 0.000 1.080 76 A CA -0.049 52.004 52.037 0.027 0.000 0.779 76 A CB -0.364 18.649 19.000 0.022 0.000 1.026 76 A HN 0.864 nan 8.150 nan 0.000 0.499 77 W N -0.266 120.994 121.300 -0.067 0.000 2.341 77 W HA -0.069 4.695 4.660 0.175 0.000 0.283 77 W C 0.687 177.173 176.519 -0.056 0.000 1.215 77 W CA 1.820 59.124 57.345 -0.069 0.000 1.211 77 W CB -0.135 29.295 29.460 -0.049 0.000 1.131 77 W HN 0.707 nan 8.180 nan 0.000 0.552 78 D N -1.316 119.187 120.400 0.171 0.000 2.938 78 D HA 0.084 4.830 4.640 0.177 0.000 0.369 78 D C -0.796 175.537 176.300 0.056 0.000 1.301 78 D CA 0.061 54.112 54.000 0.085 0.000 0.805 78 D CB -0.182 40.665 40.800 0.078 0.000 1.161 78 D HN -0.328 nan 8.370 nan 0.000 0.474 79 T N 0.497 115.082 114.554 0.052 0.000 3.162 79 T HA 0.107 4.563 4.350 0.177 0.000 0.316 79 T C 1.525 176.246 174.700 0.035 0.000 1.182 79 T CA -0.125 61.994 62.100 0.032 0.000 1.015 79 T CB 0.862 69.742 68.868 0.021 0.000 1.089 79 T HN 0.021 nan 8.240 nan 0.000 0.646 80 T N 2.988 117.553 114.554 0.018 0.000 2.881 80 T HA -0.007 4.449 4.350 0.177 0.000 0.270 80 T C 1.946 176.635 174.700 -0.018 0.000 1.068 80 T CA 0.849 62.953 62.100 0.006 0.000 1.131 80 T CB -0.128 68.740 68.868 0.000 0.000 0.871 80 T HN 0.445 nan 8.240 nan 0.000 0.479 81 L N 0.132 121.339 121.223 -0.028 0.000 2.109 81 L HA 0.013 4.459 4.340 0.177 0.000 0.207 81 L C 2.317 179.134 176.870 -0.088 0.000 1.086 81 L CA 0.654 55.460 54.840 -0.056 0.000 0.760 81 L CB -0.336 41.690 42.059 -0.056 0.000 0.910 81 L HN 0.243 nan 8.230 nan 0.000 0.437 82 L N 0.113 121.295 121.223 -0.068 0.000 2.093 82 L HA -0.199 4.247 4.340 0.177 0.000 0.208 82 L C 2.351 179.140 176.870 -0.135 0.000 1.085 82 L CA 1.731 56.517 54.840 -0.090 0.000 0.755 82 L CB -0.389 41.665 42.059 -0.008 0.000 0.904 82 L HN 0.222 nan 8.230 nan 0.000 0.435 83 E N -0.985 119.153 120.200 -0.104 0.000 2.072 83 E HA -0.257 4.199 4.350 0.177 0.000 0.191 83 E C 2.161 178.670 176.600 -0.151 0.000 0.985 83 E CA 1.412 57.683 56.400 -0.216 0.000 0.801 83 E CB -0.116 29.534 29.700 -0.083 0.000 0.750 83 E HN 0.634 nan 8.360 nan 0.000 0.452 84 Q N -0.191 119.551 119.800 -0.096 0.000 2.124 84 Q HA -0.163 4.283 4.340 0.177 0.000 0.202 84 Q C 2.252 178.199 176.000 -0.088 0.000 0.977 84 Q CA 1.140 56.899 55.803 -0.073 0.000 0.850 84 Q CB -0.123 28.579 28.738 -0.060 0.000 0.901 84 Q HN 0.291 nan 8.270 nan 0.000 0.429 85 L N 0.205 121.344 121.223 -0.141 0.000 2.027 85 L HA -0.157 4.290 4.340 0.177 0.000 0.206 85 L C 2.116 178.919 176.870 -0.112 0.000 1.074 85 L CA 1.698 56.421 54.840 -0.195 0.000 0.745 85 L CB -0.790 41.036 42.059 -0.387 0.000 0.898 85 L HN 0.247 nan 8.230 nan 0.000 0.433 86 C N -0.763 118.484 119.300 -0.089 0.000 2.432 86 C HA -0.172 4.394 4.460 0.177 0.000 0.277 86 C C 2.635 177.761 174.990 0.227 0.000 1.249 86 C CA 1.498 60.569 59.018 0.088 0.000 1.725 86 C CB -1.283 26.418 27.740 -0.065 0.000 2.028 86 C HN 0.633 nan 8.230 nan 0.000 0.477 87 T N 0.400 114.998 114.554 0.073 0.000 2.720 87 T HA -0.095 4.361 4.350 0.177 0.000 0.268 87 T C 1.925 176.634 174.700 0.015 0.000 1.037 87 T CA 1.856 63.983 62.100 0.045 0.000 1.144 87 T CB -0.651 68.215 68.868 -0.004 0.000 0.864 87 T HN 0.706 nan 8.240 nan 0.000 0.444 88 G N 0.761 109.562 108.800 0.001 0.000 2.422 88 G HA2 -0.057 4.009 3.960 0.177 0.000 0.218 88 G HA3 -0.057 4.009 3.960 0.177 0.000 0.218 88 G C 1.491 176.391 174.900 -0.000 0.000 1.140 88 G CA 0.275 45.368 45.100 -0.011 0.000 0.775 88 G HN 0.428 nan 8.290 nan 0.000 0.545 89 L N -0.462 120.796 121.223 0.059 0.000 2.109 89 L HA -0.015 4.431 4.340 0.177 0.000 0.207 89 L C 2.897 179.755 176.870 -0.019 0.000 1.086 89 L CA 1.002 55.894 54.840 0.088 0.000 0.760 89 L CB -0.234 41.975 42.059 0.250 0.000 0.910 89 L HN 0.207 nan 8.230 nan 0.000 0.437 90 Q N 0.397 120.155 119.800 -0.070 0.000 2.084 90 Q HA -0.277 4.169 4.340 0.177 0.000 0.202 90 Q C 2.116 177.963 176.000 -0.255 0.000 0.978 90 Q CA 1.866 57.463 55.803 -0.344 0.000 0.844 90 Q CB -0.226 28.279 28.738 -0.387 0.000 0.898 90 Q HN 0.430 nan 8.270 nan 0.000 0.426 91 Q N -0.373 119.311 119.800 -0.192 0.000 2.061 91 Q HA -0.276 4.170 4.340 0.177 0.000 0.204 91 Q C 2.165 177.958 176.000 -0.346 0.000 0.984 91 Q CA 1.919 57.551 55.803 -0.285 0.000 0.846 91 Q CB -0.181 28.451 28.738 -0.177 0.000 0.902 91 Q HN 0.605 nan 8.270 nan 0.000 0.421 92 Q N -0.086 119.625 119.800 -0.149 0.000 2.124 92 Q HA -0.168 4.278 4.340 0.177 0.000 0.202 92 Q C 2.139 178.083 176.000 -0.093 0.000 0.977 92 Q CA 1.320 57.090 55.803 -0.054 0.000 0.850 92 Q CB -0.033 28.692 28.738 -0.022 0.000 0.901 92 Q HN 0.484 nan 8.270 nan 0.000 0.429 93 L N 0.484 121.601 121.223 -0.177 0.000 2.056 93 L HA -0.204 4.242 4.340 0.177 0.000 0.207 93 L C 1.944 178.786 176.870 -0.048 0.000 1.078 93 L CA 1.123 55.838 54.840 -0.209 0.000 0.749 93 L CB -0.321 41.526 42.059 -0.354 0.000 0.901 93 L HN 0.211 nan 8.230 nan 0.000 0.433 94 D N -0.919 119.399 120.400 -0.138 0.000 2.117 94 D HA -0.183 4.563 4.640 0.177 0.000 0.197 94 D C 2.038 178.322 176.300 -0.025 0.000 0.987 94 D CA 1.394 55.331 54.000 -0.103 0.000 0.829 94 D CB -0.259 40.416 40.800 -0.208 0.000 0.961 94 D HN 0.461 nan 8.370 nan 0.000 0.460 95 H N -0.088 118.984 119.070 0.003 0.000 2.353 95 H HA 0.029 4.689 4.556 0.174 0.000 0.300 95 H C 2.275 177.622 175.328 0.032 0.000 1.090 95 H CA 0.419 56.459 56.048 -0.013 0.000 1.327 95 H CB 0.041 29.777 29.762 -0.045 0.000 1.383 95 H HN 0.042 nan 8.280 nan 0.000 0.508 96 L N 0.480 121.825 121.223 0.204 0.000 2.042 96 L HA -0.216 4.230 4.340 0.177 0.000 0.210 96 L C 1.951 179.035 176.870 0.356 0.000 1.076 96 L CA 1.010 56.010 54.840 0.267 0.000 0.749 96 L CB -0.220 41.969 42.059 0.217 0.000 0.893 96 L HN 0.358 nan 8.230 nan 0.000 0.432 97 D N -0.719 119.864 120.400 0.307 0.000 2.144 97 D HA -0.146 4.600 4.640 0.177 0.000 0.199 97 D C 2.140 178.521 176.300 0.135 0.000 0.984 97 D CA 1.548 55.677 54.000 0.216 0.000 0.834 97 D CB -0.060 40.836 40.800 0.159 0.000 0.955 97 D HN 0.267 nan 8.370 nan 0.000 0.465 98 T N -0.021 114.609 114.554 0.127 0.000 2.788 98 T HA -0.140 4.316 4.350 0.177 0.000 0.268 98 T C 2.116 176.865 174.700 0.081 0.000 1.044 98 T CA 0.724 62.887 62.100 0.105 0.000 1.139 98 T CB -0.330 68.608 68.868 0.116 0.000 0.867 98 T HN 0.247 nan 8.240 nan 0.000 0.454 99 c N 1.187 119.833 118.600 0.078 0.000 2.437 99 c HA 0.154 4.830 4.570 0.177 0.000 0.283 99 c C 1.746 175.832 174.090 -0.006 0.000 1.424 99 c CA -0.405 55.953 56.329 0.048 0.000 1.782 99 c CB -1.103 41.465 42.510 0.097 0.000 1.833 99 c HN 0.428 nan 8.230 nan 0.000 0.532 100 R N 0.145 120.637 120.500 -0.012 0.000 2.652 100 R HA 0.471 4.917 4.340 0.177 0.000 0.272 100 R C 0.519 176.761 176.300 -0.095 0.000 1.162 100 R CA 0.464 56.475 56.100 -0.149 0.000 1.199 100 R CB 0.195 30.427 30.300 -0.114 0.000 1.166 100 R HN 0.462 nan 8.270 nan 0.000 0.597 115 D N 2.374 122.800 120.400 0.042 0.000 2.087 115 D HA -0.125 4.622 4.640 0.177 0.000 0.192 115 D C -0.657 175.672 176.300 0.048 0.000 0.993 115 D CA 2.040 56.065 54.000 0.042 0.000 0.828 115 D CB -2.237 38.584 40.800 0.034 0.000 0.968 115 D HN 0.467 nan 8.370 nan 0.000 0.448 116 P HA -0.049 nan 4.420 nan 0.000 0.216 116 P C 1.712 179.050 177.300 0.063 0.000 1.150 116 P CA 0.975 64.104 63.100 0.047 0.000 0.837 116 P CB -0.146 31.579 31.700 0.042 0.000 0.786 117 I N -0.712 119.900 120.570 0.070 0.000 2.394 117 I HA -0.160 4.116 4.170 0.177 0.000 0.251 117 I C 2.519 178.694 176.117 0.097 0.000 1.136 117 I CA 1.016 62.367 61.300 0.086 0.000 1.425 117 I CB -0.551 37.497 38.000 0.081 0.000 1.079 117 I HN -0.188 nan 8.210 nan 0.000 0.425 118 V N 0.480 120.444 119.914 0.083 0.000 2.453 118 V HA -0.221 4.005 4.120 0.177 0.000 0.247 118 V C 2.421 178.578 176.094 0.104 0.000 1.048 118 V CA 2.211 64.564 62.300 0.087 0.000 1.049 118 V CB -0.744 31.119 31.823 0.067 0.000 0.672 118 V HN 0.460 nan 8.190 nan 0.000 0.457 119 T N -0.321 114.289 114.554 0.093 0.000 2.915 119 T HA -0.120 4.336 4.350 0.177 0.000 0.269 119 T C 1.870 176.655 174.700 0.141 0.000 1.071 119 T CA 1.307 63.464 62.100 0.096 0.000 1.132 119 T CB -0.025 68.879 68.868 0.060 0.000 0.878 119 T HN 0.298 nan 8.240 nan 0.000 0.479 120 V N 1.079 121.092 119.914 0.164 0.000 2.346 120 V HA -0.065 4.161 4.120 0.177 0.000 0.244 120 V C 2.425 178.761 176.094 0.403 0.000 1.037 120 V CA 1.350 63.809 62.300 0.264 0.000 1.029 120 V CB -0.344 31.622 31.823 0.238 0.000 0.663 120 V HN 0.392 nan 8.190 nan 0.000 0.454 121 K N -0.007 120.562 120.400 0.282 0.000 2.103 121 K HA -0.211 4.215 4.320 0.177 0.000 0.207 121 K C 2.245 179.005 176.600 0.267 0.000 1.048 121 K CA 1.487 57.935 56.287 0.267 0.000 0.930 121 K CB -0.172 32.427 32.500 0.164 0.000 0.716 121 K HN 0.333 nan 8.250 nan 0.000 0.444 122 K N -0.299 120.232 120.400 0.218 0.000 2.103 122 K HA -0.157 4.269 4.320 0.177 0.000 0.204 122 K C 2.074 178.796 176.600 0.203 0.000 1.052 122 K CA 1.138 57.532 56.287 0.178 0.000 0.945 122 K CB -0.122 32.458 32.500 0.133 0.000 0.722 122 K HN 0.160 nan 8.250 nan 0.000 0.443 123 Y N 0.345 120.695 120.300 0.084 0.000 2.145 123 Y HA -0.237 4.419 4.550 0.176 0.000 0.286 123 Y C 1.697 177.566 175.900 -0.053 0.000 1.145 123 Y CA 1.580 59.673 58.100 -0.011 0.000 1.148 123 Y CB -0.408 37.998 38.460 -0.090 0.000 0.981 123 Y HN -0.073 nan 8.280 nan 0.000 0.507 124 F N 0.531 120.511 119.950 0.049 0.000 2.293 124 F HA -0.115 4.414 4.527 0.003 0.000 0.300 124 F C 2.870 178.688 175.800 0.030 0.000 1.086 124 F CA 1.888 59.833 58.000 -0.092 0.000 1.375 124 F CB -1.140 37.926 39.000 0.110 0.000 1.045 124 F HN 0.280 nan 8.300 nan 0.000 0.516 125 Q N 0.407 120.366 119.800 0.265 0.000 2.167 125 Q HA -0.033 4.413 4.340 0.177 0.000 0.202 125 Q C 2.447 178.535 176.000 0.147 0.000 0.970 125 Q CA 1.465 57.412 55.803 0.240 0.000 0.855 125 Q CB -1.846 26.992 28.738 0.166 0.000 0.911 125 Q HN 0.448 nan 8.270 nan 0.000 0.438 126 G N 0.079 108.914 108.800 0.058 0.000 2.471 126 G HA2 -0.030 4.036 3.960 0.177 0.000 0.219 126 G HA3 -0.030 4.036 3.960 0.177 0.000 0.219 126 G C 1.612 176.543 174.900 0.052 0.000 1.125 126 G CA 0.900 46.022 45.100 0.037 0.000 0.775 126 G HN 0.564 nan 8.290 nan 0.000 0.548 127 I N -0.900 119.610 120.570 -0.100 0.000 2.235 127 I HA -0.069 4.208 4.170 0.177 0.000 0.241 127 I C 2.337 178.339 176.117 -0.192 0.000 1.085 127 I CA 0.756 61.907 61.300 -0.249 0.000 1.378 127 I CB -0.183 37.427 38.000 -0.650 0.000 1.076 127 I HN 0.087 nan 8.210 nan 0.000 0.415 128 Y N 1.345 121.604 120.300 -0.067 0.000 2.181 128 Y HA -0.287 4.370 4.550 0.177 0.000 0.288 128 Y C 2.359 178.192 175.900 -0.111 0.000 1.146 128 Y CA 1.503 59.554 58.100 -0.081 0.000 1.164 128 Y CB -0.628 37.846 38.460 0.023 0.000 0.982 128 Y HN 0.221 nan 8.280 nan 0.000 0.515 129 D N -1.298 119.172 120.400 0.115 0.000 2.117 129 D HA -0.233 4.513 4.640 0.177 0.000 0.197 129 D C 1.945 178.233 176.300 -0.020 0.000 0.987 129 D CA 1.382 55.409 54.000 0.046 0.000 0.829 129 D CB -0.812 40.023 40.800 0.059 0.000 0.961 129 D HN 0.407 nan 8.370 nan 0.000 0.460 130 Y N 1.201 121.432 120.300 -0.114 0.000 2.181 130 Y HA -0.131 4.527 4.550 0.181 0.000 0.288 130 Y C 2.121 177.852 175.900 -0.282 0.000 1.146 130 Y CA 1.253 59.267 58.100 -0.144 0.000 1.164 130 Y CB -0.377 38.078 38.460 -0.008 0.000 0.982 130 Y HN -0.086 nan 8.280 nan 0.000 0.515 131 L N -0.143 120.815 121.223 -0.441 0.000 2.056 131 L HA -0.252 4.194 4.340 0.177 0.000 0.207 131 L C 2.578 178.848 176.870 -0.999 0.000 1.078 131 L CA 1.656 55.935 54.840 -0.934 0.000 0.749 131 L CB -0.585 40.712 42.059 -1.270 0.000 0.901 131 L HN 0.262 nan 8.230 nan 0.000 0.433 132 Q N -0.113 119.315 119.800 -0.619 0.000 2.050 132 Q HA -0.260 4.186 4.340 0.177 0.000 0.202 132 Q C 2.063 177.947 176.000 -0.193 0.000 0.980 132 Q CA 1.983 57.635 55.803 -0.251 0.000 0.840 132 Q CB -0.081 28.647 28.738 -0.018 0.000 0.898 132 Q HN 0.593 nan 8.270 nan 0.000 0.424 133 E N 0.075 120.135 120.200 -0.233 0.000 2.347 133 E HA -0.144 4.312 4.350 0.177 0.000 0.196 133 E C 0.938 177.386 176.600 -0.253 0.000 1.008 133 E CA 0.737 57.020 56.400 -0.195 0.000 0.852 133 E CB 0.170 29.767 29.700 -0.170 0.000 0.783 133 E HN 0.034 nan 8.360 nan 0.000 0.505 134 K N 0.253 120.421 120.400 -0.387 0.000 2.372 134 K HA 0.130 4.556 4.320 0.177 0.000 0.200 134 K C 0.829 177.292 176.600 -0.228 0.000 1.022 134 K CA 0.515 56.584 56.287 -0.364 0.000 1.125 134 K CB 0.951 33.103 32.500 -0.579 0.000 0.855 134 K HN 0.303 nan 8.250 nan 0.000 0.524 135 G N 1.851 110.562 108.800 -0.149 0.000 2.283 135 G HA2 -0.336 3.730 3.960 0.177 0.000 0.280 135 G HA3 -0.336 3.730 3.960 0.177 0.000 0.280 135 G C -0.131 174.857 174.900 0.148 0.000 1.029 135 G CA 0.432 45.554 45.100 0.036 0.000 0.840 135 G HN 0.382 nan 8.290 nan 0.000 0.505 136 Y N -1.573 118.634 120.300 -0.156 0.000 3.491 136 Y HA -0.280 4.375 4.550 0.175 0.000 0.215 136 Y C 1.726 177.616 175.900 -0.016 0.000 1.219 136 Y CA 1.361 59.369 58.100 -0.153 0.000 1.485 136 Y CB -2.321 36.172 38.460 0.055 0.000 1.450 136 Y HN 1.322 nan 8.280 nan 0.000 0.603 137 S N -1.060 114.638 115.700 -0.002 0.000 2.580 137 S HA 0.047 4.623 4.470 0.177 0.000 0.266 137 S C 1.244 175.923 174.600 0.131 0.000 1.354 137 S CA -0.040 58.185 58.200 0.042 0.000 1.008 137 S CB 1.022 64.195 63.200 -0.045 0.000 0.898 137 S HN 0.270 nan 8.310 nan 0.000 0.555 138 D N 0.870 121.311 120.400 0.068 0.000 2.123 138 D HA -0.073 4.673 4.640 0.177 0.000 0.196 138 D C 1.818 178.149 176.300 0.052 0.000 0.992 138 D CA 1.455 55.462 54.000 0.013 0.000 0.833 138 D CB -0.676 39.893 40.800 -0.385 0.000 0.954 138 D HN 0.644 nan 8.370 nan 0.000 0.455 139 C N 0.359 119.655 119.300 -0.007 0.000 2.464 139 C HA 0.195 4.761 4.460 0.177 0.000 0.278 139 C C 2.776 177.829 174.990 0.105 0.000 1.375 139 C CA 0.259 59.314 59.018 0.062 0.000 1.761 139 C CB -0.927 26.829 27.740 0.027 0.000 1.944 139 C HN 0.349 nan 8.230 nan 0.000 0.509 140 A N -0.370 122.466 122.820 0.025 0.000 1.902 140 A HA -0.226 4.200 4.320 0.177 0.000 0.217 140 A C 1.918 179.521 177.584 0.031 0.000 1.181 140 A CA 1.406 53.425 52.037 -0.029 0.000 0.623 140 A CB -0.831 17.959 19.000 -0.349 0.000 0.818 140 A HN 0.783 nan 8.150 nan 0.000 0.443 141 W N -0.413 120.924 121.300 0.061 0.000 2.381 141 W HA -0.055 4.703 4.660 0.164 0.000 0.301 141 W C 2.353 178.922 176.519 0.083 0.000 1.205 141 W CA 1.189 58.572 57.345 0.063 0.000 1.285 141 W CB -0.026 29.483 29.460 0.082 0.000 1.133 141 W HN 0.538 nan 8.180 nan 0.000 0.521 142 E N 0.564 120.975 120.200 0.353 0.000 2.077 142 E HA -0.233 4.223 4.350 0.177 0.000 0.193 142 E C 1.792 178.504 176.600 0.186 0.000 0.989 142 E CA 1.750 58.309 56.400 0.265 0.000 0.800 142 E CB -0.350 29.502 29.700 0.253 0.000 0.746 142 E HN 0.074 nan 8.360 nan 0.000 0.452 143 I N 0.083 120.754 120.570 0.169 0.000 2.226 143 I HA -0.212 4.064 4.170 0.177 0.000 0.245 143 I C 2.295 178.420 176.117 0.014 0.000 1.100 143 I CA 0.755 62.128 61.300 0.122 0.000 1.374 143 I CB -0.614 37.496 38.000 0.184 0.000 1.057 143 I HN 0.084 nan 8.210 nan 0.000 0.413 144 V N 0.380 120.274 119.914 -0.034 0.000 2.407 144 V HA -0.243 3.983 4.120 0.177 0.000 0.248 144 V C 2.612 178.630 176.094 -0.127 0.000 1.055 144 V CA 1.656 63.790 62.300 -0.276 0.000 1.049 144 V CB -0.620 31.025 31.823 -0.297 0.000 0.662 144 V HN 0.366 nan 8.190 nan 0.000 0.455 145 R N -0.744 119.813 120.500 0.096 0.000 2.148 145 R HA -0.075 4.371 4.340 0.177 0.000 0.227 145 R C 2.141 178.519 176.300 0.130 0.000 1.103 145 R CA 1.096 57.319 56.100 0.204 0.000 0.983 145 R CB -0.290 30.183 30.300 0.288 0.000 0.874 145 R HN 0.407 nan 8.270 nan 0.000 0.451 146 V N 0.764 120.721 119.914 0.071 0.000 2.488 146 V HA -0.172 4.054 4.120 0.177 0.000 0.246 146 V C 2.190 178.294 176.094 0.017 0.000 1.046 146 V CA 1.731 64.063 62.300 0.054 0.000 1.053 146 V CB -0.242 31.615 31.823 0.056 0.000 0.679 146 V HN 0.251 nan 8.190 nan 0.000 0.458 147 E N 0.182 120.343 120.200 -0.065 0.000 2.106 147 E HA -0.207 4.249 4.350 0.177 0.000 0.192 147 E C 2.054 178.611 176.600 -0.072 0.000 0.984 147 E CA 1.388 57.713 56.400 -0.126 0.000 0.806 147 E CB -0.257 29.154 29.700 -0.480 0.000 0.750 147 E HN 0.302 nan 8.360 nan 0.000 0.458 148 M N -0.232 119.343 119.600 -0.041 0.000 2.279 148 M HA -0.052 4.534 4.480 0.177 0.000 0.264 148 M C 1.834 178.220 176.300 0.143 0.000 1.062 148 M CA 1.022 56.377 55.300 0.091 0.000 1.099 148 M CB -0.645 32.103 32.600 0.247 0.000 1.394 148 M HN 0.274 nan 8.290 nan 0.000 0.426 149 M N -0.493 119.170 119.600 0.105 0.000 2.159 149 M HA -0.145 4.441 4.480 0.177 0.000 0.263 149 M C 2.126 178.460 176.300 0.057 0.000 1.063 149 M CA 1.571 56.919 55.300 0.080 0.000 1.110 149 M CB -0.839 31.795 32.600 0.058 0.000 1.374 149 M HN 0.241 nan 8.290 nan 0.000 0.411 150 R N -0.794 119.732 120.500 0.043 0.000 2.066 150 R HA -0.039 4.407 4.340 0.177 0.000 0.232 150 R C 2.190 178.501 176.300 0.019 0.000 1.131 150 R CA 1.464 57.579 56.100 0.025 0.000 0.955 150 R CB -0.464 29.849 30.300 0.021 0.000 0.851 150 R HN 0.374 nan 8.270 nan 0.000 0.432 151 A N 1.134 123.978 122.820 0.039 0.000 1.902 151 A HA -0.119 4.307 4.320 0.177 0.000 0.217 151 A C 2.137 179.769 177.584 0.080 0.000 1.181 151 A CA 1.160 53.220 52.037 0.038 0.000 0.623 151 A CB -0.478 18.594 19.000 0.119 0.000 0.818 151 A HN 0.186 nan 8.150 nan 0.000 0.443 152 L N -1.029 120.260 121.223 0.111 0.000 2.217 152 L HA -0.099 4.347 4.340 0.177 0.000 0.211 152 L C 2.668 179.571 176.870 0.055 0.000 1.107 152 L CA 1.458 56.359 54.840 0.103 0.000 0.783 152 L CB -0.693 41.437 42.059 0.118 0.000 0.919 152 L HN 0.343 nan 8.230 nan 0.000 0.442 153 T N -0.026 114.552 114.554 0.040 0.000 2.737 153 T HA -0.142 4.314 4.350 0.177 0.000 0.265 153 T C 1.957 176.664 174.700 0.011 0.000 1.038 153 T CA 1.684 63.797 62.100 0.022 0.000 1.144 153 T CB -0.207 68.671 68.868 0.017 0.000 0.866 153 T HN 0.307 nan 8.240 nan 0.000 0.434 154 V N 1.642 121.556 119.914 0.001 0.000 2.427 154 V HA -0.117 4.109 4.120 0.177 0.000 0.248 154 V C 2.559 178.650 176.094 -0.004 0.000 1.051 154 V CA 1.895 64.187 62.300 -0.013 0.000 1.048 154 V CB -1.512 30.284 31.823 -0.044 0.000 0.666 154 V HN 0.581 nan 8.190 nan 0.000 0.456 155 S N 0.069 115.775 115.700 0.010 0.000 2.447 155 S HA -0.162 4.414 4.470 0.177 0.000 0.233 155 S C 1.822 176.429 174.600 0.010 0.000 1.006 155 S CA 1.637 59.846 58.200 0.015 0.000 0.957 155 S CB -0.940 62.282 63.200 0.037 0.000 0.773 155 S HN 0.637 nan 8.310 nan 0.000 0.507 156 T N 1.891 116.453 114.554 0.014 0.000 2.857 156 T HA -0.009 4.447 4.350 0.177 0.000 0.266 156 T C 1.880 176.585 174.700 0.008 0.000 1.048 156 T CA 1.713 63.820 62.100 0.011 0.000 1.139 156 T CB -0.751 68.125 68.868 0.013 0.000 0.874 156 T HN 0.532 nan 8.240 nan 0.000 0.455 157 T N 2.380 116.938 114.554 0.007 0.000 2.821 157 T HA 0.003 4.459 4.350 0.177 0.000 0.267 157 T C 1.827 176.532 174.700 0.008 0.000 1.046 157 T CA 0.612 62.716 62.100 0.006 0.000 1.139 157 T CB -0.322 68.547 68.868 0.002 0.000 0.871 157 T HN 0.086 nan 8.240 nan 0.000 0.454 158 L N 1.305 122.533 121.223 0.007 0.000 2.027 158 L HA 0.034 4.480 4.340 0.177 0.000 0.206 158 L C 2.520 179.400 176.870 0.017 0.000 1.074 158 L CA 1.781 56.627 54.840 0.011 0.000 0.745 158 L CB -0.910 41.153 42.059 0.007 0.000 0.898 158 L HN 0.217 nan 8.230 nan 0.000 0.433 159 Q N -0.596 119.210 119.800 0.011 0.000 2.135 159 Q HA -0.288 4.159 4.340 0.177 0.000 0.204 159 Q C 2.293 178.305 176.000 0.021 0.000 0.981 159 Q CA 1.941 57.753 55.803 0.015 0.000 0.856 159 Q CB -0.062 28.680 28.738 0.007 0.000 0.902 159 Q HN 0.506 nan 8.270 nan 0.000 0.425 160 K N -0.354 120.056 120.400 0.016 0.000 2.009 160 K HA -0.246 4.180 4.320 0.177 0.000 0.210 160 K C 2.484 179.097 176.600 0.020 0.000 1.049 160 K CA 1.972 58.268 56.287 0.015 0.000 0.929 160 K CB -0.201 32.306 32.500 0.011 0.000 0.714 160 K HN 0.223 nan 8.250 nan 0.000 0.440 161 R N 1.062 121.575 120.500 0.022 0.000 2.103 161 R HA -0.120 4.326 4.340 0.177 0.000 0.242 161 R C 2.222 178.543 176.300 0.035 0.000 1.142 161 R CA 1.939 58.055 56.100 0.025 0.000 0.960 161 R CB -1.572 28.743 30.300 0.025 0.000 0.858 161 R HN 0.252 nan 8.270 nan 0.000 0.439 162 L N 0.083 121.334 121.223 0.046 0.000 2.141 162 L HA -0.116 4.330 4.340 0.177 0.000 0.209 162 L C 2.583 179.485 176.870 0.053 0.000 1.094 162 L CA 1.845 56.724 54.840 0.066 0.000 0.763 162 L CB -0.241 41.877 42.059 0.098 0.000 0.908 162 L HN 0.438 nan 8.230 nan 0.000 0.437 163 T N -1.118 113.459 114.554 0.038 0.000 2.739 163 T HA -0.031 4.425 4.350 0.177 0.000 0.249 163 T C 0.981 175.694 174.700 0.022 0.000 1.050 163 T CA 0.432 62.548 62.100 0.027 0.000 1.165 163 T CB 0.166 69.044 68.868 0.017 0.000 0.872 163 T HN 0.001 nan 8.240 nan 0.000 0.411 164 K N 0.000 120.411 120.400 0.018 0.000 2.780 164 K HA 0.000 4.426 4.320 0.177 0.000 0.191 164 K CA 0.000 56.296 56.287 0.015 0.000 0.838 164 K CB 0.000 32.508 32.500 0.013 0.000 1.064 164 K HN 0.000 nan 8.250 nan 0.000 0.543