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 1b7o_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESQYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.564 176.600 -0.060 0.000 0.988 1 K CA 0.000 56.220 56.287 -0.112 0.000 0.838 1 K CB 0.000 32.347 32.500 -0.254 0.000 1.064 2 V N 5.074 124.946 119.914 -0.070 0.000 2.311 2 V HA 0.394 4.517 4.120 0.004 0.000 0.275 2 V C -0.315 175.786 176.094 0.011 0.000 1.022 2 V CA -0.570 61.750 62.300 0.033 0.000 0.830 2 V CB 0.252 32.096 31.823 0.036 0.000 1.012 2 V HN 0.565 nan 8.190 nan 0.000 0.452 3 F N 2.664 122.627 119.950 0.021 0.000 2.459 3 F HA 0.226 4.755 4.527 0.003 0.000 0.346 3 F C 1.196 176.972 175.800 -0.040 0.000 1.128 3 F CA 0.216 58.191 58.000 -0.041 0.000 1.268 3 F CB 0.613 39.540 39.000 -0.122 0.000 1.161 3 F HN 0.453 nan 8.300 nan 0.000 0.583 4 E N 2.494 122.760 120.200 0.109 0.000 2.313 4 E HA 0.154 4.506 4.350 0.004 0.000 0.272 4 E C 0.971 177.526 176.600 -0.074 0.000 1.038 4 E CA -0.572 55.855 56.400 0.045 0.000 0.863 4 E CB 1.358 31.072 29.700 0.023 0.000 1.060 4 E HN 0.582 nan 8.360 nan 0.000 0.402 5 R N 1.830 122.249 120.500 -0.136 0.000 2.179 5 R HA -0.280 4.063 4.340 0.004 0.000 0.238 5 R C 1.835 178.023 176.300 -0.186 0.000 1.119 5 R CA 2.628 58.564 56.100 -0.275 0.000 0.915 5 R CB -0.607 29.681 30.300 -0.020 0.000 0.870 5 R HN 0.686 nan 8.270 nan 0.000 0.432 6 c N 0.443 119.003 118.600 -0.067 0.000 2.422 6 c HA -0.058 4.514 4.570 0.004 0.000 0.279 6 c C 2.594 176.665 174.090 -0.031 0.000 1.305 6 c CA 0.912 57.219 56.329 -0.038 0.000 1.757 6 c CB -0.995 41.510 42.510 -0.009 0.000 1.962 6 c HN 0.676 nan 8.230 nan 0.000 0.499 7 E N 0.588 120.784 120.200 -0.006 0.000 2.058 7 E HA -0.250 4.103 4.350 0.004 0.000 0.194 7 E C 2.054 178.693 176.600 0.066 0.000 0.997 7 E CA 1.225 57.660 56.400 0.059 0.000 0.801 7 E CB -0.207 29.557 29.700 0.106 0.000 0.746 7 E HN 0.520 nan 8.360 nan 0.000 0.450 8 L N 0.870 122.073 121.223 -0.035 0.000 2.056 8 L HA -0.054 4.288 4.340 0.004 0.000 0.207 8 L C 2.289 179.005 176.870 -0.257 0.000 1.078 8 L CA 2.097 56.734 54.840 -0.337 0.000 0.749 8 L CB -0.712 40.974 42.059 -0.621 0.000 0.901 8 L HN 0.183 nan 8.230 nan 0.000 0.433 9 A N -0.250 122.472 122.820 -0.163 0.000 1.883 9 A HA -0.235 4.088 4.320 0.004 0.000 0.217 9 A C 2.423 179.972 177.584 -0.060 0.000 1.186 9 A CA 1.948 53.933 52.037 -0.086 0.000 0.624 9 A CB -0.559 18.422 19.000 -0.033 0.000 0.822 9 A HN 0.520 nan 8.150 nan 0.000 0.444 10 R N -1.097 119.377 120.500 -0.043 0.000 2.115 10 R HA -0.050 4.293 4.340 0.004 0.000 0.226 10 R C 2.175 178.453 176.300 -0.036 0.000 1.100 10 R CA 1.568 57.653 56.100 -0.024 0.000 0.980 10 R CB -0.572 29.725 30.300 -0.006 0.000 0.875 10 R HN 0.542 nan 8.270 nan 0.000 0.445 11 T N 1.665 116.186 114.554 -0.054 0.000 2.737 11 T HA -0.063 4.290 4.350 0.004 0.000 0.265 11 T C 1.910 176.542 174.700 -0.114 0.000 1.038 11 T CA 0.966 63.029 62.100 -0.061 0.000 1.144 11 T CB -0.119 68.714 68.868 -0.059 0.000 0.866 11 T HN 0.113 nan 8.240 nan 0.000 0.434 12 L N 0.643 121.769 121.223 -0.162 0.000 2.046 12 L HA -0.091 4.251 4.340 0.004 0.000 0.208 12 L C 2.717 179.510 176.870 -0.128 0.000 1.077 12 L CA 1.369 56.103 54.840 -0.177 0.000 0.747 12 L CB -0.469 41.485 42.059 -0.175 0.000 0.896 12 L HN 0.206 nan 8.230 nan 0.000 0.432 13 K N 0.331 120.687 120.400 -0.072 0.000 2.063 13 K HA -0.179 4.144 4.320 0.004 0.000 0.208 13 K C 2.265 178.843 176.600 -0.037 0.000 1.048 13 K CA 1.347 57.613 56.287 -0.035 0.000 0.928 13 K CB 0.026 32.521 32.500 -0.009 0.000 0.713 13 K HN 0.190 nan 8.250 nan 0.000 0.442 14 R N 0.150 120.625 120.500 -0.041 0.000 2.189 14 R HA -0.030 4.312 4.340 0.004 0.000 0.223 14 R C 1.813 178.085 176.300 -0.047 0.000 1.092 14 R CA 0.735 56.816 56.100 -0.032 0.000 0.989 14 R CB -0.054 30.232 30.300 -0.023 0.000 0.876 14 R HN 0.248 nan 8.270 nan 0.000 0.457 15 L N -0.303 120.873 121.223 -0.078 0.000 2.591 15 L HA 0.172 4.515 4.340 0.004 0.000 0.228 15 L C 0.886 177.680 176.870 -0.127 0.000 1.133 15 L CA 0.241 55.018 54.840 -0.105 0.000 0.880 15 L CB 0.327 42.303 42.059 -0.138 0.000 1.033 15 L HN 0.390 nan 8.230 nan 0.000 0.450 16 G N -0.565 108.182 108.800 -0.089 0.000 2.137 16 G HA2 -0.266 3.696 3.960 0.004 0.000 0.237 16 G HA3 -0.266 3.696 3.960 0.004 0.000 0.237 16 G C 0.745 175.607 174.900 -0.064 0.000 1.002 16 G CA 0.144 45.212 45.100 -0.054 0.000 0.702 16 G HN 0.129 nan 8.290 nan 0.000 0.515 17 M N 0.194 119.716 119.600 -0.131 0.000 2.514 17 M HA 0.146 4.629 4.480 0.004 0.000 0.258 17 M C 0.823 177.202 176.300 0.132 0.000 1.119 17 M CA 0.236 55.427 55.300 -0.180 0.000 1.111 17 M CB -0.405 31.854 32.600 -0.568 0.000 1.390 17 M HN 0.241 nan 8.290 nan 0.000 0.475 18 D N 1.241 121.711 120.400 0.118 0.000 2.348 18 D HA 0.303 4.945 4.640 0.004 0.000 0.259 18 D C 1.180 177.589 176.300 0.181 0.000 1.296 18 D CA 1.145 55.245 54.000 0.168 0.000 0.931 18 D CB 0.062 40.921 40.800 0.099 0.000 1.067 18 D HN 0.571 nan 8.370 nan 0.000 0.503 19 G N 3.697 112.631 108.800 0.223 0.000 2.157 19 G HA2 -0.335 3.628 3.960 0.004 0.000 0.248 19 G HA3 -0.335 3.628 3.960 0.004 0.000 0.248 19 G C 0.298 175.295 174.900 0.162 0.000 0.979 19 G CA 0.124 45.313 45.100 0.149 0.000 0.650 19 G HN 0.591 nan 8.290 nan 0.000 0.529 20 Y N 2.652 123.056 120.300 0.173 0.000 2.729 20 Y HA 0.322 4.874 4.550 0.004 0.000 0.331 20 Y C 1.479 177.454 175.900 0.125 0.000 1.208 20 Y CA 0.544 58.733 58.100 0.148 0.000 1.521 20 Y CB 0.314 38.883 38.460 0.182 0.000 1.233 20 Y HN 0.361 nan 8.280 nan 0.000 0.539 21 R N 4.109 124.297 120.500 -0.520 0.000 3.516 21 R HA -0.206 4.136 4.340 0.004 0.000 0.271 21 R C 1.042 177.242 176.300 -0.166 0.000 1.098 21 R CA 0.960 56.841 56.100 -0.364 0.000 0.732 21 R CB -2.216 27.854 30.300 -0.382 0.000 1.152 21 R HN 1.448 nan 8.270 nan 0.000 0.455 22 G N -0.475 108.262 108.800 -0.105 0.000 2.168 22 G HA2 -0.334 3.628 3.960 0.004 0.000 0.263 22 G HA3 -0.334 3.628 3.960 0.004 0.000 0.263 22 G C 0.304 175.159 174.900 -0.075 0.000 0.977 22 G CA 0.477 45.535 45.100 -0.070 0.000 0.659 22 G HN 0.449 nan 8.290 nan 0.000 0.533 23 I N 2.458 122.984 120.570 -0.073 0.000 2.304 23 I HA 0.369 4.541 4.170 0.004 0.000 0.291 23 I C 1.214 177.307 176.117 -0.040 0.000 1.018 23 I CA -0.191 60.990 61.300 -0.199 0.000 1.260 23 I CB 1.366 39.033 38.000 -0.555 0.000 1.390 23 I HN 0.319 nan 8.210 nan 0.000 0.475 24 S N 5.571 121.251 115.700 -0.033 0.000 2.584 24 S HA 0.084 4.557 4.470 0.004 0.000 0.270 24 S C 0.976 175.675 174.600 0.165 0.000 1.346 24 S CA -0.656 57.590 58.200 0.078 0.000 1.018 24 S CB 1.174 64.415 63.200 0.068 0.000 0.899 24 S HN 0.600 nan 8.310 nan 0.000 0.542 25 L N 2.254 123.615 121.223 0.230 0.000 2.079 25 L HA 0.006 4.349 4.340 0.004 0.000 0.210 25 L C 2.645 179.655 176.870 0.232 0.000 1.081 25 L CA 2.316 57.326 54.840 0.284 0.000 0.752 25 L CB -1.592 40.569 42.059 0.170 0.000 0.896 25 L HN 0.973 nan 8.230 nan 0.000 0.433 26 A N -0.779 122.147 122.820 0.176 0.000 1.933 26 A HA -0.225 4.097 4.320 0.004 0.000 0.218 26 A C 2.146 179.830 177.584 0.166 0.000 1.175 26 A CA 1.880 54.032 52.037 0.193 0.000 0.628 26 A CB -0.693 18.424 19.000 0.196 0.000 0.814 26 A HN 0.612 nan 8.150 nan 0.000 0.444 27 N N -1.096 117.678 118.700 0.123 0.000 2.142 27 N HA -0.170 4.572 4.740 0.004 0.000 0.186 27 N C 1.659 177.201 175.510 0.053 0.000 1.023 27 N CA 1.456 54.577 53.050 0.119 0.000 0.852 27 N CB -0.365 38.135 38.487 0.020 0.000 0.998 27 N HN 0.777 nan 8.380 nan 0.000 0.424 28 W N 1.240 122.542 121.300 0.003 0.000 2.363 28 W HA 0.001 4.663 4.660 0.003 0.000 0.296 28 W C 2.441 178.962 176.519 0.004 0.000 1.212 28 W CA 0.149 57.455 57.345 -0.066 0.000 1.260 28 W CB -0.140 29.273 29.460 -0.079 0.000 1.131 28 W HN 0.006 nan 8.180 nan 0.000 0.530 29 M N -0.766 118.964 119.600 0.216 0.000 2.117 29 M HA -0.198 4.284 4.480 0.004 0.000 0.262 29 M C 2.222 178.442 176.300 -0.133 0.000 1.065 29 M CA 1.262 56.615 55.300 0.088 0.000 1.114 29 M CB -1.954 30.697 32.600 0.086 0.000 1.361 29 M HN 0.207 nan 8.290 nan 0.000 0.408 30 c N 0.630 119.016 118.600 -0.357 0.000 2.425 30 c HA -0.152 4.421 4.570 0.004 0.000 0.277 30 c C 2.805 176.870 174.090 -0.040 0.000 1.280 30 c CA 0.799 56.792 56.329 -0.560 0.000 1.744 30 c CB -1.261 41.073 42.510 -0.293 0.000 1.989 30 c HN 0.520 nan 8.230 nan 0.000 0.491 31 L N 2.143 123.416 121.223 0.083 0.000 1.994 31 L HA 0.068 4.410 4.340 0.004 0.000 0.208 31 L C 2.688 179.618 176.870 0.102 0.000 1.071 31 L CA 2.741 57.642 54.840 0.101 0.000 0.745 31 L CB -1.114 40.908 42.059 -0.061 0.000 0.892 31 L HN 0.330 nan 8.230 nan 0.000 0.431 32 A N -0.485 122.441 122.820 0.177 0.000 1.933 32 A HA -0.265 4.057 4.320 0.004 0.000 0.218 32 A C 2.317 179.864 177.584 -0.062 0.000 1.175 32 A CA 2.046 54.151 52.037 0.114 0.000 0.628 32 A CB -0.674 18.402 19.000 0.128 0.000 0.814 32 A HN 0.511 nan 8.150 nan 0.000 0.444 33 K N -0.726 119.563 120.400 -0.185 0.000 2.002 33 K HA -0.180 4.143 4.320 0.004 0.000 0.209 33 K C 1.581 177.862 176.600 -0.531 0.000 1.048 33 K CA 2.033 57.901 56.287 -0.698 0.000 0.930 33 K CB -0.715 31.393 32.500 -0.653 0.000 0.714 33 K HN 0.616 nan 8.250 nan 0.000 0.438 34 W N 1.079 122.284 121.300 -0.159 0.000 2.584 34 W HA 0.048 4.709 4.660 0.002 0.000 0.264 34 W C 2.052 178.543 176.519 -0.047 0.000 1.264 34 W CA 0.307 57.601 57.345 -0.086 0.000 1.306 34 W CB 0.250 29.677 29.460 -0.055 0.000 1.110 34 W HN 0.139 nan 8.180 nan 0.000 0.606 35 E N -0.452 119.835 120.200 0.145 0.000 2.112 35 E HA -0.092 4.261 4.350 0.004 0.000 0.190 35 E C 1.835 178.476 176.600 0.068 0.000 0.979 35 E CA 1.694 58.172 56.400 0.129 0.000 0.814 35 E CB -0.282 29.494 29.700 0.126 0.000 0.762 35 E HN 0.311 nan 8.360 nan 0.000 0.460 36 S N -1.148 114.543 115.700 -0.015 0.000 2.820 36 S HA 0.034 4.506 4.470 0.004 0.000 0.265 36 S C 0.627 175.159 174.600 -0.113 0.000 1.043 36 S CA 0.286 58.465 58.200 -0.036 0.000 1.245 36 S CB 0.578 63.770 63.200 -0.013 0.000 1.187 36 S HN 0.173 nan 8.310 nan 0.000 0.673 37 Q N 1.129 120.768 119.800 -0.267 0.000 2.487 37 Q HA -0.279 4.064 4.340 0.004 0.000 0.279 37 Q C -0.832 174.977 176.000 -0.319 0.000 1.228 37 Q CA 1.003 56.557 55.803 -0.415 0.000 0.873 37 Q CB -2.528 26.069 28.738 -0.234 0.000 1.260 37 Q HN 0.852 nan 8.270 nan 0.000 0.471 38 Y N -3.234 117.030 120.300 -0.060 0.000 3.689 38 Y HA -0.282 4.271 4.550 0.005 0.000 0.221 38 Y C 0.196 176.124 175.900 0.046 0.000 1.247 38 Y CA 0.420 58.504 58.100 -0.027 0.000 1.671 38 Y CB -1.754 36.724 38.460 0.030 0.000 1.521 38 Y HN 0.528 nan 8.280 nan 0.000 0.632 39 N N 1.042 119.805 118.700 0.104 0.000 2.476 39 N HA 0.197 4.939 4.740 0.004 0.000 0.257 39 N C 0.840 176.391 175.510 0.067 0.000 0.970 39 N CA 0.199 53.302 53.050 0.088 0.000 0.938 39 N CB 1.268 39.778 38.487 0.039 0.000 1.144 39 N HN 0.215 nan 8.380 nan 0.000 0.500 40 T N 1.158 115.770 114.554 0.096 0.000 2.962 40 T HA -0.157 4.195 4.350 0.004 0.000 0.270 40 T C 1.181 175.921 174.700 0.067 0.000 1.088 40 T CA 0.984 63.127 62.100 0.071 0.000 1.127 40 T CB -0.117 68.814 68.868 0.105 0.000 0.883 40 T HN 0.659 nan 8.240 nan 0.000 0.493 41 R N 1.194 121.730 120.500 0.060 0.000 2.466 41 R HA 0.695 5.038 4.340 0.004 0.000 0.279 41 R C 0.572 176.910 176.300 0.063 0.000 0.976 41 R CA -0.126 56.014 56.100 0.067 0.000 1.081 41 R CB -0.313 30.016 30.300 0.050 0.000 1.215 41 R HN 0.298 nan 8.270 nan 0.000 0.546 42 A N 1.026 123.879 122.820 0.056 0.000 2.425 42 A HA 0.478 4.801 4.320 0.004 0.000 0.249 42 A C 0.042 177.649 177.584 0.038 0.000 1.084 42 A CA 0.331 52.393 52.037 0.042 0.000 0.781 42 A CB 0.259 19.281 19.000 0.036 0.000 1.019 42 A HN 0.548 nan 8.150 nan 0.000 0.490 43 T N -0.317 114.239 114.554 0.004 0.000 2.932 43 T HA 0.640 4.993 4.350 0.004 0.000 0.318 43 T C -1.025 173.649 174.700 -0.044 0.000 1.265 43 T CA -0.957 61.099 62.100 -0.072 0.000 1.036 43 T CB 1.255 70.055 68.868 -0.114 0.000 1.209 43 T HN 0.590 nan 8.240 nan 0.000 0.484 44 N N 0.500 119.160 118.700 -0.067 0.000 2.500 44 N HA 0.364 5.106 4.740 0.004 0.000 0.291 44 N C -1.858 173.664 175.510 0.020 0.000 1.092 44 N CA -0.706 52.346 53.050 0.003 0.000 0.890 44 N CB 1.894 40.396 38.487 0.026 0.000 1.466 44 N HN 0.759 nan 8.380 nan 0.000 0.507 45 Y N 2.178 122.441 120.300 -0.063 0.000 2.319 45 Y HA 0.301 4.853 4.550 0.003 0.000 0.328 45 Y C -0.360 175.532 175.900 -0.014 0.000 1.133 45 Y CA -0.367 57.705 58.100 -0.047 0.000 1.265 45 Y CB 0.690 39.131 38.460 -0.032 0.000 1.218 45 Y HN 0.457 nan 8.280 nan 0.000 0.508 46 N N 5.993 124.295 118.700 -0.663 0.000 2.817 46 N HA 0.192 4.934 4.740 0.004 0.000 0.234 46 N C 0.394 175.404 175.510 -0.832 0.000 1.066 46 N CA 0.242 52.981 53.050 -0.517 0.000 0.926 46 N CB 1.625 39.959 38.487 -0.255 0.000 1.176 46 N HN 0.879 nan 8.380 nan 0.000 0.506 47 A N 1.707 124.086 122.820 -0.735 0.000 1.978 47 A HA -0.113 4.209 4.320 0.004 0.000 0.220 47 A C 2.108 179.570 177.584 -0.204 0.000 1.170 47 A CA 1.995 53.776 52.037 -0.427 0.000 0.636 47 A CB -0.616 18.352 19.000 -0.052 0.000 0.810 47 A HN 0.581 nan 8.150 nan 0.000 0.448 48 G N 0.114 108.812 108.800 -0.170 0.000 2.422 48 G HA2 -0.209 3.753 3.960 0.004 0.000 0.218 48 G HA3 -0.209 3.753 3.960 0.004 0.000 0.218 48 G C 1.045 175.895 174.900 -0.083 0.000 1.146 48 G CA 1.409 46.454 45.100 -0.091 0.000 0.769 48 G HN 0.720 nan 8.290 nan 0.000 0.547 49 D N -1.625 118.702 120.400 -0.121 0.000 2.563 49 D HA 0.050 4.692 4.640 0.004 0.000 0.237 49 D C 0.799 177.047 176.300 -0.086 0.000 1.282 49 D CA -0.463 53.487 54.000 -0.083 0.000 0.816 49 D CB -0.191 40.571 40.800 -0.063 0.000 1.066 49 D HN 0.174 nan 8.370 nan 0.000 0.501 50 R N 0.150 120.572 120.500 -0.130 0.000 3.863 50 R HA -0.156 4.187 4.340 0.004 0.000 0.313 50 R C 0.180 176.506 176.300 0.044 0.000 1.202 50 R CA 1.126 57.225 56.100 -0.002 0.000 0.852 50 R CB -2.897 27.456 30.300 0.089 0.000 1.292 50 R HN 0.536 nan 8.270 nan 0.000 0.519 51 S N -0.764 114.888 115.700 -0.080 0.000 2.722 51 S HA 0.731 5.203 4.470 0.004 0.000 0.292 51 S C 0.098 174.724 174.600 0.044 0.000 1.135 51 S CA -0.460 57.751 58.200 0.018 0.000 1.003 51 S CB 2.874 66.065 63.200 -0.016 0.000 1.067 51 S HN 0.112 nan 8.310 nan 0.000 0.546 52 T N 1.473 116.101 114.554 0.124 0.000 2.912 52 T HA 0.472 4.825 4.350 0.004 0.000 0.299 52 T C -1.810 172.848 174.700 -0.070 0.000 1.052 52 T CA -0.746 61.351 62.100 -0.005 0.000 0.996 52 T CB 1.447 70.237 68.868 -0.131 0.000 1.070 52 T HN 0.638 nan 8.240 nan 0.000 0.465 53 D N 1.703 122.020 120.400 -0.139 0.000 2.198 53 D HA 0.385 5.027 4.640 0.004 0.000 0.245 53 D C -0.892 175.309 176.300 -0.166 0.000 1.079 53 D CA -0.001 54.009 54.000 0.017 0.000 0.854 53 D CB 1.126 41.984 40.800 0.097 0.000 1.148 53 D HN 0.435 nan 8.370 nan 0.000 0.456 54 Y N 0.338 120.747 120.300 0.182 0.000 2.376 54 Y HA 0.490 5.043 4.550 0.005 0.000 0.340 54 Y C 1.163 177.147 175.900 0.141 0.000 0.965 54 Y CA -0.337 57.852 58.100 0.149 0.000 1.078 54 Y CB 2.105 40.650 38.460 0.140 0.000 1.193 54 Y HN 0.657 nan 8.280 nan 0.000 0.452 55 G N 2.062 111.005 108.800 0.239 0.000 2.642 55 G HA2 -0.308 3.655 3.960 0.004 0.000 0.231 55 G HA3 -0.308 3.655 3.960 0.004 0.000 0.231 55 G C 0.654 175.584 174.900 0.051 0.000 1.338 55 G CA -0.023 45.159 45.100 0.136 0.000 0.883 55 G HN 0.846 nan 8.290 nan 0.000 0.570 56 I N -0.424 120.096 120.570 -0.083 0.000 2.454 56 I HA 0.038 4.210 4.170 0.004 0.000 0.254 56 I C 1.987 177.921 176.117 -0.306 0.000 1.156 56 I CA 1.708 62.858 61.300 -0.250 0.000 1.433 56 I CB -0.152 37.583 38.000 -0.442 0.000 1.082 56 I HN 0.406 nan 8.210 nan 0.000 0.432 57 F N 0.038 120.021 119.950 0.054 0.000 2.678 57 F HA 0.187 4.717 4.527 0.004 0.000 0.305 57 F C 0.579 176.504 175.800 0.210 0.000 1.090 57 F CA -0.526 57.485 58.000 0.019 0.000 1.272 57 F CB 0.354 39.361 39.000 0.012 0.000 1.060 57 F HN -0.048 nan 8.300 nan 0.000 0.576 58 Q N 1.397 121.401 119.800 0.341 0.000 2.453 58 Q HA -0.200 4.142 4.340 0.004 0.000 0.330 58 Q C -0.339 175.942 176.000 0.468 0.000 1.417 58 Q CA 0.672 56.682 55.803 0.344 0.000 0.902 58 Q CB -1.888 27.022 28.738 0.286 0.000 1.154 58 Q HN 0.521 nan 8.270 nan 0.000 0.395 59 I N 1.071 121.926 120.570 0.475 0.000 2.496 59 I HA 0.071 4.244 4.170 0.004 0.000 0.285 59 I C 1.297 177.688 176.117 0.456 0.000 1.080 59 I CA -0.035 61.524 61.300 0.431 0.000 1.404 59 I CB 0.579 38.791 38.000 0.354 0.000 1.403 59 I HN 0.150 nan 8.210 nan 0.000 0.539 60 N N 3.880 122.866 118.700 0.477 0.000 2.520 60 N HA 0.001 4.743 4.740 0.004 0.000 0.273 60 N C 1.055 176.823 175.510 0.429 0.000 1.155 60 N CA -0.071 53.244 53.050 0.442 0.000 0.967 60 N CB 1.273 39.991 38.487 0.384 0.000 1.092 60 N HN 0.708 nan 8.380 nan 0.000 0.457 61 S N 3.404 119.306 115.700 0.336 0.000 2.474 61 S HA -0.131 4.342 4.470 0.004 0.000 0.235 61 S C 1.745 176.352 174.600 0.011 0.000 0.997 61 S CA 0.481 58.818 58.200 0.228 0.000 0.949 61 S CB -0.046 63.343 63.200 0.314 0.000 0.766 61 S HN 0.703 nan 8.310 nan 0.000 0.517 62 R N 0.227 120.638 120.500 -0.148 0.000 2.120 62 R HA -0.070 4.272 4.340 0.004 0.000 0.234 62 R C 0.996 176.842 176.300 -0.756 0.000 1.123 62 R CA 1.718 57.487 56.100 -0.551 0.000 0.975 62 R CB -0.135 29.608 30.300 -0.928 0.000 0.866 62 R HN 0.665 nan 8.270 nan 0.000 0.446 63 Y N -4.259 115.846 120.300 -0.325 0.000 2.494 63 Y HA 0.196 4.748 4.550 0.004 0.000 0.271 63 Y C 1.074 176.531 175.900 -0.738 0.000 1.113 63 Y CA -0.771 56.922 58.100 -0.678 0.000 1.240 63 Y CB -0.056 37.707 38.460 -1.162 0.000 1.268 63 Y HN -0.004 nan 8.280 nan 0.000 0.510 64 W N 0.417 121.811 121.300 0.157 0.000 2.683 64 W HA 0.316 4.978 4.660 0.004 0.000 0.267 64 W C 0.498 177.044 176.519 0.044 0.000 1.243 64 W CA 0.040 57.434 57.345 0.082 0.000 1.380 64 W CB 0.284 29.797 29.460 0.089 0.000 1.063 64 W HN 0.024 nan 8.180 nan 0.000 0.599 65 c N -0.449 118.282 118.600 0.218 0.000 3.090 65 c HA 0.656 5.228 4.570 0.004 0.000 0.305 65 c C -0.687 173.423 174.090 0.033 0.000 1.292 65 c CA -1.369 55.021 56.329 0.101 0.000 1.482 65 c CB 0.968 43.508 42.510 0.050 0.000 1.897 65 c HN 0.171 nan 8.230 nan 0.000 0.469 66 N N 1.029 119.730 118.700 0.001 0.000 2.425 66 N HA 0.471 5.214 4.740 0.004 0.000 0.268 66 N C 0.154 175.637 175.510 -0.045 0.000 0.991 66 N CA -0.086 52.958 53.050 -0.010 0.000 0.931 66 N CB 1.046 39.536 38.487 0.005 0.000 1.130 66 N HN 0.849 nan 8.380 nan 0.000 0.493 67 D N 2.152 122.540 120.400 -0.020 0.000 2.469 67 D HA 0.190 4.833 4.640 0.004 0.000 0.213 67 D C 1.156 177.472 176.300 0.025 0.000 1.135 67 D CA 0.227 54.221 54.000 -0.010 0.000 0.834 67 D CB -0.349 40.485 40.800 0.056 0.000 1.009 67 D HN 0.690 nan 8.370 nan 0.000 0.507 68 G N 1.982 110.793 108.800 0.018 0.000 2.220 68 G HA2 -0.403 3.559 3.960 0.004 0.000 0.269 68 G HA3 -0.403 3.559 3.960 0.004 0.000 0.269 68 G C 0.776 175.693 174.900 0.028 0.000 0.977 68 G CA 0.884 45.995 45.100 0.018 0.000 0.634 68 G HN 0.627 nan 8.290 nan 0.000 0.539 69 K N -0.440 119.989 120.400 0.048 0.000 2.564 69 K HA 0.455 4.777 4.320 0.004 0.000 0.205 69 K C -0.205 176.438 176.600 0.071 0.000 1.053 69 K CA 0.053 56.373 56.287 0.055 0.000 1.072 69 K CB 0.608 33.144 32.500 0.060 0.000 0.822 69 K HN 0.157 nan 8.250 nan 0.000 0.497 70 T N 3.033 117.619 114.554 0.053 0.000 2.786 70 T HA 0.337 4.690 4.350 0.004 0.000 0.283 70 T C -2.715 171.982 174.700 -0.004 0.000 0.992 70 T CA -1.723 60.398 62.100 0.037 0.000 0.954 70 T CB 1.581 70.463 68.868 0.024 0.000 0.934 70 T HN 0.005 nan 8.240 nan 0.000 0.440 71 P HA 0.238 nan 4.420 nan 0.000 0.264 71 P C 1.076 178.347 177.300 -0.048 0.000 1.193 71 P CA 0.443 63.531 63.100 -0.020 0.000 0.763 71 P CB 0.219 31.912 31.700 -0.012 0.000 0.810 72 G N 2.039 110.813 108.800 -0.043 0.000 2.337 72 G HA2 -0.163 3.800 3.960 0.004 0.000 0.290 72 G HA3 -0.163 3.800 3.960 0.004 0.000 0.290 72 G C 0.513 175.358 174.900 -0.092 0.000 1.003 72 G CA 0.191 45.257 45.100 -0.056 0.000 0.825 72 G HN 0.857 nan 8.290 nan 0.000 0.509 73 A N -1.315 121.443 122.820 -0.102 0.000 2.287 73 A HA 0.877 5.200 4.320 0.004 0.000 0.273 73 A C 0.817 178.334 177.584 -0.112 0.000 1.091 73 A CA 0.256 52.200 52.037 -0.156 0.000 0.817 73 A CB 1.125 20.045 19.000 -0.133 0.000 1.069 73 A HN 1.785 nan 8.150 nan 0.000 0.492 74 V N -1.252 118.579 119.914 -0.139 0.000 3.204 74 V HA 0.760 4.883 4.120 0.004 0.000 0.316 74 V C -0.266 175.792 176.094 -0.060 0.000 1.160 74 V CA -0.852 61.400 62.300 -0.079 0.000 1.044 74 V CB 1.964 33.743 31.823 -0.073 0.000 1.136 74 V HN 0.817 nan 8.190 nan 0.000 0.455 75 N N -0.228 118.470 118.700 -0.004 0.000 2.726 75 N HA 0.501 5.244 4.740 0.004 0.000 0.253 75 N C 0.481 176.032 175.510 0.069 0.000 1.530 75 N CA 0.243 53.323 53.050 0.050 0.000 0.772 75 N CB 1.004 39.543 38.487 0.087 0.000 1.220 75 N HN 1.002 nan 8.380 nan 0.000 0.508 76 A N 0.021 122.829 122.820 -0.020 0.000 2.019 76 A HA -0.086 4.237 4.320 0.004 0.000 0.219 76 A C 1.815 179.259 177.584 -0.234 0.000 1.164 76 A CA 1.134 53.122 52.037 -0.082 0.000 0.644 76 A CB -0.409 18.549 19.000 -0.071 0.000 0.805 76 A HN 0.633 nan 8.150 nan 0.000 0.449 77 c N -1.410 117.179 118.600 -0.018 0.000 2.626 77 c HA 0.221 4.793 4.570 0.004 0.000 0.266 77 c C 0.575 174.605 174.090 -0.100 0.000 1.317 77 c CA 0.116 56.410 56.329 -0.059 0.000 1.716 77 c CB -2.118 40.460 42.510 0.114 0.000 1.819 77 c HN 0.809 nan 8.230 nan 0.000 0.578 78 H N -0.791 118.333 119.070 0.090 0.000 2.677 78 H HA -0.149 4.410 4.556 0.004 0.000 0.321 78 H C -0.397 174.957 175.328 0.043 0.000 1.171 78 H CA 0.102 56.181 56.048 0.053 0.000 1.139 78 H CB -1.699 28.090 29.762 0.044 0.000 1.515 78 H HN 0.468 nan 8.280 nan 0.000 0.423 79 L N -0.076 121.221 121.223 0.124 0.000 2.424 79 L HA 0.435 4.778 4.340 0.004 0.000 0.258 79 L C 0.247 177.135 176.870 0.031 0.000 0.995 79 L CA -0.915 53.968 54.840 0.070 0.000 0.821 79 L CB 2.231 44.325 42.059 0.058 0.000 1.383 79 L HN 0.209 nan 8.230 nan 0.000 0.410 80 S N -0.353 115.348 115.700 0.002 0.000 2.565 80 S HA 0.085 4.558 4.470 0.004 0.000 0.276 80 S C 1.062 175.603 174.600 -0.099 0.000 1.326 80 S CA -0.659 57.517 58.200 -0.041 0.000 1.045 80 S CB 0.982 64.163 63.200 -0.032 0.000 0.918 80 S HN 0.715 nan 8.310 nan 0.000 0.505 81 c N 3.588 122.057 118.600 -0.219 0.000 2.409 81 c HA -0.028 4.545 4.570 0.004 0.000 0.288 81 c C 2.996 176.866 174.090 -0.366 0.000 1.395 81 c CA 1.035 57.082 56.329 -0.469 0.000 1.792 81 c CB -1.922 39.907 42.510 -1.136 0.000 1.847 81 c HN 0.996 nan 8.230 nan 0.000 0.534 82 S N 1.052 116.636 115.700 -0.193 0.000 2.399 82 S HA -0.119 4.354 4.470 0.004 0.000 0.231 82 S C 2.047 176.631 174.600 -0.025 0.000 1.022 82 S CA 1.441 59.598 58.200 -0.071 0.000 0.983 82 S CB -0.252 62.928 63.200 -0.034 0.000 0.803 82 S HN 0.639 nan 8.310 nan 0.000 0.480 83 A N 1.103 123.906 122.820 -0.027 0.000 2.076 83 A HA 0.083 4.405 4.320 0.004 0.000 0.220 83 A C 1.886 179.485 177.584 0.025 0.000 1.160 83 A CA 1.173 53.214 52.037 0.005 0.000 0.653 83 A CB -0.608 18.399 19.000 0.011 0.000 0.801 83 A HN 0.620 nan 8.150 nan 0.000 0.455 84 L N -1.031 120.210 121.223 0.029 0.000 2.612 84 L HA 0.176 4.519 4.340 0.004 0.000 0.230 84 L C 0.895 177.832 176.870 0.110 0.000 1.140 84 L CA 0.066 54.956 54.840 0.084 0.000 0.896 84 L CB -0.082 42.058 42.059 0.134 0.000 1.065 84 L HN 0.304 nan 8.230 nan 0.000 0.447 85 L N -0.869 120.406 121.223 0.088 0.000 2.959 85 L HA 0.233 4.576 4.340 0.004 0.000 0.259 85 L C 0.424 177.332 176.870 0.063 0.000 1.185 85 L CA -0.125 54.775 54.840 0.099 0.000 0.998 85 L CB 0.334 42.468 42.059 0.125 0.000 1.337 85 L HN 0.271 nan 8.230 nan 0.000 0.555 86 Q N 0.003 119.832 119.800 0.049 0.000 2.312 86 Q HA 0.056 4.398 4.340 0.004 0.000 0.236 86 Q C 0.101 176.126 176.000 0.041 0.000 0.965 86 Q CA -0.472 55.352 55.803 0.036 0.000 0.894 86 Q CB 1.475 30.230 28.738 0.029 0.000 1.225 86 Q HN 0.009 nan 8.270 nan 0.000 0.478 87 D N 0.333 120.745 120.400 0.021 0.000 2.178 87 D HA -0.106 4.537 4.640 0.004 0.000 0.202 87 D C 0.191 176.523 176.300 0.053 0.000 0.974 87 D CA 0.931 54.934 54.000 0.005 0.000 0.841 87 D CB 0.101 40.872 40.800 -0.049 0.000 0.953 87 D HN 0.370 nan 8.370 nan 0.000 0.478 88 N N 1.051 119.778 118.700 0.045 0.000 2.458 88 N HA 0.026 4.768 4.740 0.004 0.000 0.270 88 N C 0.867 176.416 175.510 0.065 0.000 1.102 88 N CA -0.086 53.002 53.050 0.062 0.000 0.967 88 N CB 0.975 39.480 38.487 0.030 0.000 1.078 88 N HN 0.108 nan 8.380 nan 0.000 0.471 89 I N 1.395 122.008 120.570 0.072 0.000 3.875 89 I HA 0.215 4.388 4.170 0.004 0.000 0.329 89 I C 1.629 177.735 176.117 -0.019 0.000 1.295 89 I CA -0.286 61.017 61.300 0.006 0.000 1.129 89 I CB 0.097 38.047 38.000 -0.083 0.000 1.008 89 I HN 0.362 nan 8.210 nan 0.000 0.413 90 A N 2.121 124.934 122.820 -0.011 0.000 1.903 90 A HA -0.256 4.066 4.320 0.004 0.000 0.219 90 A C 1.925 179.494 177.584 -0.025 0.000 1.191 90 A CA 2.497 54.517 52.037 -0.028 0.000 0.638 90 A CB -0.699 18.291 19.000 -0.018 0.000 0.823 90 A HN 0.505 nan 8.150 nan 0.000 0.451 91 D N -0.321 120.077 120.400 -0.002 0.000 2.144 91 D HA -0.001 4.641 4.640 0.004 0.000 0.200 91 D C 2.229 178.544 176.300 0.025 0.000 0.978 91 D CA 1.452 55.458 54.000 0.010 0.000 0.833 91 D CB -0.454 40.359 40.800 0.021 0.000 0.961 91 D HN 0.443 nan 8.370 nan 0.000 0.470 92 A N 0.538 123.384 122.820 0.043 0.000 1.930 92 A HA -0.105 4.217 4.320 0.004 0.000 0.217 92 A C 2.491 180.158 177.584 0.139 0.000 1.175 92 A CA 0.922 53.024 52.037 0.109 0.000 0.627 92 A CB -0.582 18.466 19.000 0.079 0.000 0.815 92 A HN 0.140 nan 8.150 nan 0.000 0.443 93 V N -0.332 119.606 119.914 0.041 0.000 2.379 93 V HA -0.191 3.931 4.120 0.004 0.000 0.245 93 V C 3.031 179.010 176.094 -0.192 0.000 1.044 93 V CA 1.749 63.998 62.300 -0.085 0.000 1.036 93 V CB -0.961 30.767 31.823 -0.159 0.000 0.664 93 V HN 0.604 nan 8.190 nan 0.000 0.453 94 A N -1.305 121.441 122.820 -0.124 0.000 1.933 94 A HA -0.288 4.035 4.320 0.004 0.000 0.218 94 A C 2.396 179.922 177.584 -0.097 0.000 1.175 94 A CA 2.111 54.074 52.037 -0.125 0.000 0.628 94 A CB -1.118 17.845 19.000 -0.062 0.000 0.814 94 A HN 0.602 nan 8.150 nan 0.000 0.444 95 c N -0.930 117.645 118.600 -0.042 0.000 2.466 95 c HA 0.201 4.773 4.570 0.004 0.000 0.278 95 c C 3.176 177.210 174.090 -0.092 0.000 1.288 95 c CA 0.973 57.289 56.329 -0.021 0.000 1.722 95 c CB -1.269 41.274 42.510 0.055 0.000 2.017 95 c HN 0.675 nan 8.230 nan 0.000 0.488 96 A N 0.334 123.108 122.820 -0.077 0.000 1.940 96 A HA -0.194 4.128 4.320 0.004 0.000 0.219 96 A C 2.196 179.742 177.584 -0.062 0.000 1.176 96 A CA 1.855 53.844 52.037 -0.080 0.000 0.631 96 A CB -0.555 18.142 19.000 -0.505 0.000 0.814 96 A HN 0.764 nan 8.150 nan 0.000 0.446 97 K N -1.015 119.255 120.400 -0.216 0.000 2.097 97 K HA -0.146 4.176 4.320 0.004 0.000 0.205 97 K C 2.316 178.947 176.600 0.050 0.000 1.050 97 K CA 1.393 57.567 56.287 -0.188 0.000 0.938 97 K CB -0.126 32.001 32.500 -0.621 0.000 0.718 97 K HN 0.322 nan 8.250 nan 0.000 0.442 98 R N 1.408 121.886 120.500 -0.038 0.000 2.081 98 R HA -0.091 4.251 4.340 0.004 0.000 0.235 98 R C 1.839 178.089 176.300 -0.083 0.000 1.131 98 R CA 1.342 57.444 56.100 0.003 0.000 0.960 98 R CB -0.792 29.519 30.300 0.020 0.000 0.856 98 R HN -0.031 nan 8.270 nan 0.000 0.436 99 V N 0.670 120.354 119.914 -0.385 0.000 2.295 99 V HA -0.225 3.898 4.120 0.004 0.000 0.246 99 V C 2.228 178.137 176.094 -0.307 0.000 1.049 99 V CA 1.877 63.687 62.300 -0.817 0.000 1.024 99 V CB -0.690 30.413 31.823 -1.200 0.000 0.648 99 V HN 0.445 nan 8.190 nan 0.000 0.447 100 V N -1.542 118.331 119.914 -0.069 0.000 3.444 100 V HA 0.025 4.147 4.120 0.004 0.000 0.271 100 V C 2.060 178.181 176.094 0.045 0.000 1.188 100 V CA 1.327 63.642 62.300 0.025 0.000 1.168 100 V CB -1.064 30.858 31.823 0.165 0.000 0.810 100 V HN 0.401 nan 8.190 nan 0.000 0.500 101 R N 0.052 120.596 120.500 0.072 0.000 2.313 101 R HA 0.115 4.458 4.340 0.004 0.000 0.199 101 R C 0.211 176.533 176.300 0.036 0.000 0.958 101 R CA 0.186 56.326 56.100 0.067 0.000 1.047 101 R CB 0.062 30.426 30.300 0.107 0.000 0.955 101 R HN 0.566 nan 8.270 nan 0.000 0.481 102 D N -0.529 119.889 120.400 0.031 0.000 2.387 102 D HA 0.089 4.731 4.640 0.004 0.000 0.251 102 D C -1.250 175.040 176.300 -0.016 0.000 1.141 102 D CA -1.909 52.108 54.000 0.029 0.000 0.987 102 D CB 0.787 41.638 40.800 0.084 0.000 1.116 102 D HN -0.138 nan 8.370 nan 0.000 0.491 103 P HA -0.231 nan 4.420 nan 0.000 0.217 103 P C 0.805 178.074 177.300 -0.052 0.000 1.158 103 P CA 1.601 64.680 63.100 -0.035 0.000 0.887 103 P CB 0.309 31.991 31.700 -0.030 0.000 0.792 104 Q N -0.771 118.992 119.800 -0.062 0.000 2.224 104 Q HA 0.085 4.427 4.340 0.004 0.000 0.203 104 Q C 1.533 177.459 176.000 -0.122 0.000 0.970 104 Q CA 0.762 56.518 55.803 -0.079 0.000 0.865 104 Q CB -0.436 28.255 28.738 -0.079 0.000 0.922 104 Q HN 0.359 nan 8.270 nan 0.000 0.445 105 G N 1.327 110.049 108.800 -0.129 0.000 2.550 105 G HA2 -0.372 3.590 3.960 0.004 0.000 0.277 105 G HA3 -0.372 3.590 3.960 0.004 0.000 0.277 105 G C 0.484 175.243 174.900 -0.235 0.000 1.190 105 G CA 0.095 45.091 45.100 -0.173 0.000 0.971 105 G HN 0.316 nan 8.290 nan 0.000 0.559 106 I N 1.778 122.094 120.570 -0.423 0.000 2.567 106 I HA 0.020 4.193 4.170 0.004 0.000 0.257 106 I C 2.604 178.451 176.117 -0.449 0.000 1.184 106 I CA 1.835 62.767 61.300 -0.613 0.000 1.451 106 I CB -0.266 36.957 38.000 -1.294 0.000 1.089 106 I HN 0.485 nan 8.210 nan 0.000 0.441 107 R N 0.224 120.515 120.500 -0.347 0.000 2.328 107 R HA -0.008 4.335 4.340 0.004 0.000 0.207 107 R C 2.225 178.543 176.300 0.031 0.000 1.056 107 R CA 0.747 56.829 56.100 -0.031 0.000 1.016 107 R CB -0.436 29.868 30.300 0.007 0.000 0.872 107 R HN 0.447 nan 8.270 nan 0.000 0.471 108 A N 0.705 123.477 122.820 -0.079 0.000 1.978 108 A HA -0.139 4.183 4.320 0.004 0.000 0.220 108 A C 0.390 177.876 177.584 -0.165 0.000 1.170 108 A CA 0.690 52.602 52.037 -0.209 0.000 0.636 108 A CB -0.192 18.506 19.000 -0.503 0.000 0.810 108 A HN 0.301 nan 8.150 nan 0.000 0.448 109 W N 0.037 121.347 121.300 0.017 0.000 2.332 109 W HA 0.368 5.031 4.660 0.004 0.000 0.306 109 W C 0.736 177.340 176.519 0.141 0.000 1.149 109 W CA -0.796 56.603 57.345 0.091 0.000 1.271 109 W CB 1.120 30.646 29.460 0.110 0.000 1.243 109 W HN -0.017 nan 8.180 nan 0.000 0.459 110 V N 3.967 124.052 119.914 0.285 0.000 2.392 110 V HA -0.331 3.792 4.120 0.004 0.000 0.249 110 V C 2.284 178.487 176.094 0.182 0.000 1.059 110 V CA 2.590 65.008 62.300 0.196 0.000 1.051 110 V CB -0.917 30.979 31.823 0.122 0.000 0.658 110 V HN 0.725 nan 8.190 nan 0.000 0.455 111 A N -1.103 121.849 122.820 0.220 0.000 1.972 111 A HA -0.282 4.041 4.320 0.004 0.000 0.219 111 A C 1.927 179.564 177.584 0.089 0.000 1.169 111 A CA 1.851 53.963 52.037 0.125 0.000 0.635 111 A CB -0.840 18.265 19.000 0.175 0.000 0.810 111 A HN 0.759 nan 8.150 nan 0.000 0.446 112 W N 0.705 122.042 121.300 0.062 0.000 2.355 112 W HA -0.197 4.466 4.660 0.005 0.000 0.309 112 W C 2.291 178.793 176.519 -0.028 0.000 1.206 112 W CA 2.044 59.390 57.345 0.002 0.000 1.284 112 W CB -0.181 29.288 29.460 0.015 0.000 1.145 112 W HN 0.253 nan 8.180 nan 0.000 0.502 113 R N 0.196 120.791 120.500 0.157 0.000 2.083 113 R HA -0.209 4.134 4.340 0.004 0.000 0.237 113 R C 1.981 178.145 176.300 -0.227 0.000 1.137 113 R CA 2.066 58.139 56.100 -0.045 0.000 0.951 113 R CB -0.808 29.572 30.300 0.134 0.000 0.851 113 R HN 0.197 nan 8.270 nan 0.000 0.434 114 N N 0.244 118.842 118.700 -0.170 0.000 2.188 114 N HA -0.126 4.616 4.740 0.004 0.000 0.184 114 N C 1.128 176.423 175.510 -0.357 0.000 1.018 114 N CA 1.284 54.200 53.050 -0.225 0.000 0.858 114 N CB 0.027 38.404 38.487 -0.184 0.000 0.989 114 N HN 0.325 nan 8.380 nan 0.000 0.426 115 R N -1.369 118.848 120.500 -0.471 0.000 2.509 115 R HA 0.380 4.722 4.340 0.004 0.000 0.297 115 R C 0.592 176.610 176.300 -0.469 0.000 0.951 115 R CA 0.053 55.792 56.100 -0.601 0.000 1.103 115 R CB -0.262 29.314 30.300 -1.206 0.000 1.283 115 R HN 0.166 nan 8.270 nan 0.000 0.534 116 c N 0.225 118.456 118.600 -0.616 0.000 2.878 116 c HA 0.172 4.744 4.570 0.004 0.000 0.490 116 c C 1.123 174.676 174.090 -0.896 0.000 1.339 116 c CA -0.157 55.758 56.329 -0.691 0.000 2.353 116 c CB 0.235 42.200 42.510 -0.908 0.000 3.174 116 c HN 0.464 nan 8.230 nan 0.000 0.569 117 Q N 2.199 121.185 119.800 -1.356 0.000 2.300 117 Q HA 0.051 4.393 4.340 0.004 0.000 0.280 117 Q C -0.028 175.714 176.000 -0.431 0.000 1.033 117 Q CA 0.863 56.020 55.803 -1.077 0.000 0.903 117 Q CB -0.154 28.034 28.738 -0.918 0.000 1.195 117 Q HN 0.663 nan 8.270 nan 0.000 0.386 118 N N 1.901 120.468 118.700 -0.222 0.000 2.725 118 N HA -0.228 4.514 4.740 0.004 0.000 0.249 118 N C -1.056 174.391 175.510 -0.105 0.000 1.103 118 N CA 0.442 53.426 53.050 -0.110 0.000 0.707 118 N CB -0.372 38.061 38.487 -0.091 0.000 1.043 118 N HN 0.545 nan 8.380 nan 0.000 0.553 119 R N 0.375 120.808 120.500 -0.113 0.000 2.902 119 R HA 0.293 4.635 4.340 0.004 0.000 0.258 119 R C -0.600 175.697 176.300 -0.006 0.000 1.071 119 R CA -0.766 55.294 56.100 -0.065 0.000 1.024 119 R CB 0.762 31.013 30.300 -0.081 0.000 1.184 119 R HN -0.001 nan 8.270 nan 0.000 0.492 120 D N 2.024 122.432 120.400 0.014 0.000 2.393 120 D HA 0.079 4.721 4.640 0.004 0.000 0.232 120 D C 0.764 177.109 176.300 0.075 0.000 1.192 120 D CA -0.183 53.836 54.000 0.033 0.000 0.882 120 D CB 0.916 41.722 40.800 0.011 0.000 1.038 120 D HN 0.353 nan 8.370 nan 0.000 0.499 121 V N 2.040 122.033 119.914 0.133 0.000 3.444 121 V HA 0.223 4.345 4.120 0.004 0.000 0.308 121 V C 1.904 178.139 176.094 0.236 0.000 1.371 121 V CA -0.165 62.305 62.300 0.283 0.000 1.141 121 V CB -0.402 31.629 31.823 0.347 0.000 1.037 121 V HN 0.300 nan 8.190 nan 0.000 0.433 122 R N 1.909 122.472 120.500 0.105 0.000 2.105 122 R HA -0.211 4.131 4.340 0.004 0.000 0.239 122 R C 2.408 178.732 176.300 0.041 0.000 1.135 122 R CA 2.130 58.276 56.100 0.076 0.000 0.967 122 R CB -0.402 29.922 30.300 0.041 0.000 0.861 122 R HN 0.875 nan 8.270 nan 0.000 0.442 123 Q N -0.216 119.549 119.800 -0.059 0.000 2.308 123 Q HA -0.213 4.130 4.340 0.004 0.000 0.209 123 Q C 1.021 176.935 176.000 -0.143 0.000 0.985 123 Q CA 1.621 57.331 55.803 -0.154 0.000 0.881 123 Q CB -0.375 28.187 28.738 -0.293 0.000 0.917 123 Q HN 0.452 nan 8.270 nan 0.000 0.443 124 Y N 0.948 121.291 120.300 0.073 0.000 2.457 124 Y HA -0.029 4.523 4.550 0.003 0.000 0.292 124 Y C 2.199 178.132 175.900 0.054 0.000 1.125 124 Y CA 1.016 59.166 58.100 0.084 0.000 1.254 124 Y CB 0.437 38.971 38.460 0.123 0.000 1.012 124 Y HN 0.226 nan 8.280 nan 0.000 0.555 125 V N -3.794 116.226 119.914 0.177 0.000 3.477 125 V HA 0.216 4.338 4.120 0.004 0.000 0.297 125 V C 0.232 176.364 176.094 0.063 0.000 1.433 125 V CA -0.360 62.004 62.300 0.108 0.000 1.052 125 V CB -0.129 31.759 31.823 0.107 0.000 0.895 125 V HN -0.081 nan 8.190 nan 0.000 0.438 126 Q N 2.237 122.066 119.800 0.049 0.000 2.255 126 Q HA 0.416 4.759 4.340 0.004 0.000 0.280 126 Q C 1.381 177.393 176.000 0.020 0.000 1.068 126 Q CA 1.245 57.064 55.803 0.027 0.000 0.911 126 Q CB 0.278 29.023 28.738 0.011 0.000 1.157 126 Q HN 1.011 nan 8.270 nan 0.000 0.380 127 G N 1.833 110.644 108.800 0.018 0.000 2.176 127 G HA2 -0.311 3.652 3.960 0.004 0.000 0.253 127 G HA3 -0.311 3.652 3.960 0.004 0.000 0.253 127 G C 0.752 175.660 174.900 0.013 0.000 0.979 127 G CA 0.107 45.215 45.100 0.013 0.000 0.641 127 G HN 0.654 nan 8.290 nan 0.000 0.530 128 c N 0.736 119.346 118.600 0.017 0.000 2.562 128 c HA 0.524 5.096 4.570 0.004 0.000 0.266 128 c C 2.351 176.448 174.090 0.012 0.000 1.382 128 c CA 0.691 57.027 56.329 0.013 0.000 1.742 128 c CB -0.996 41.522 42.510 0.014 0.000 1.812 128 c HN 2.090 nan 8.230 nan 0.000 0.559 129 G N 1.148 109.956 108.800 0.015 0.000 2.176 129 G HA2 -0.167 3.796 3.960 0.004 0.000 0.252 129 G HA3 -0.167 3.796 3.960 0.004 0.000 0.252 129 G C 0.059 174.968 174.900 0.016 0.000 1.024 129 G CA 0.600 45.708 45.100 0.014 0.000 0.755 129 G HN 0.896 nan 8.290 nan 0.000 0.507 130 V N 0.000 119.927 119.914 0.021 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.315 62.300 0.025 0.000 1.235 130 V CB 0.000 31.840 31.823 0.028 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556