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 1qsw_1_C DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYcANDGKT 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 0.000 176.592 176.600 -0.013 0.000 0.988 1 K CA 0.000 56.247 56.287 -0.066 0.000 0.838 1 K CB 0.000 32.390 32.500 -0.183 0.000 1.064 2 V N 4.497 124.391 119.914 -0.032 0.000 2.370 2 V HA 0.435 4.557 4.120 0.002 0.000 0.283 2 V C -0.358 175.759 176.094 0.037 0.000 1.023 2 V CA -0.543 61.794 62.300 0.062 0.000 0.857 2 V CB 0.589 32.440 31.823 0.047 0.000 0.985 2 V HN 0.565 nan 8.190 nan 0.000 0.443 3 F N 2.499 122.462 119.950 0.021 0.000 2.382 3 F HA 0.371 4.900 4.527 0.003 0.000 0.331 3 F C 0.829 176.609 175.800 -0.033 0.000 1.121 3 F CA -0.132 57.843 58.000 -0.042 0.000 1.183 3 F CB 0.992 39.909 39.000 -0.138 0.000 1.207 3 F HN 0.445 nan 8.300 nan 0.000 0.555 4 E N 1.601 121.867 120.200 0.110 0.000 2.301 4 E HA 0.177 4.528 4.350 0.002 0.000 0.275 4 E C 1.105 177.686 176.600 -0.031 0.000 1.030 4 E CA -0.208 56.226 56.400 0.056 0.000 0.852 4 E CB 1.016 30.730 29.700 0.022 0.000 1.060 4 E HN 0.510 nan 8.360 nan 0.000 0.401 5 R N 2.551 123.011 120.500 -0.067 0.000 2.154 5 R HA -0.267 4.074 4.340 0.002 0.000 0.236 5 R C 1.595 177.814 176.300 -0.136 0.000 1.121 5 R CA 2.578 58.565 56.100 -0.189 0.000 0.915 5 R CB -0.705 29.617 30.300 0.037 0.000 0.856 5 R HN 0.742 nan 8.270 nan 0.000 0.431 6 c N 0.484 119.063 118.600 -0.036 0.000 2.422 6 c HA -0.043 4.528 4.570 0.002 0.000 0.279 6 c C 2.545 176.630 174.090 -0.008 0.000 1.305 6 c CA 0.749 57.069 56.329 -0.015 0.000 1.757 6 c CB -0.963 41.551 42.510 0.006 0.000 1.962 6 c HN 0.658 nan 8.230 nan 0.000 0.499 7 E N 0.471 120.682 120.200 0.019 0.000 2.110 7 E HA -0.193 4.158 4.350 0.002 0.000 0.193 7 E C 2.136 178.808 176.600 0.121 0.000 0.988 7 E CA 0.906 57.357 56.400 0.086 0.000 0.804 7 E CB -0.153 29.617 29.700 0.117 0.000 0.745 7 E HN 0.636 nan 8.360 nan 0.000 0.458 8 L N 0.052 121.281 121.223 0.010 0.000 2.131 8 L HA -0.047 4.294 4.340 0.002 0.000 0.206 8 L C 2.483 179.231 176.870 -0.203 0.000 1.087 8 L CA 1.020 55.688 54.840 -0.287 0.000 0.767 8 L CB -0.393 41.305 42.059 -0.601 0.000 0.917 8 L HN 0.200 nan 8.230 nan 0.000 0.441 9 A N 0.411 123.153 122.820 -0.130 0.000 1.883 9 A HA -0.249 4.072 4.320 0.002 0.000 0.217 9 A C 2.236 179.800 177.584 -0.034 0.000 1.186 9 A CA 1.699 53.703 52.037 -0.055 0.000 0.624 9 A CB -0.510 18.484 19.000 -0.009 0.000 0.822 9 A HN 0.420 nan 8.150 nan 0.000 0.444 10 R N -1.061 119.427 120.500 -0.020 0.000 2.115 10 R HA -0.053 4.288 4.340 0.002 0.000 0.230 10 R C 2.151 178.443 176.300 -0.014 0.000 1.111 10 R CA 1.614 57.711 56.100 -0.005 0.000 0.976 10 R CB -0.651 29.654 30.300 0.009 0.000 0.870 10 R HN 0.534 nan 8.270 nan 0.000 0.445 11 T N 1.655 116.195 114.554 -0.023 0.000 2.777 11 T HA -0.024 4.327 4.350 0.002 0.000 0.266 11 T C 1.917 176.567 174.700 -0.083 0.000 1.040 11 T CA 0.844 62.925 62.100 -0.032 0.000 1.141 11 T CB -0.068 68.800 68.868 -0.001 0.000 0.868 11 T HN 0.113 nan 8.240 nan 0.000 0.444 12 L N 0.561 121.711 121.223 -0.121 0.000 2.046 12 L HA -0.070 4.271 4.340 0.002 0.000 0.208 12 L C 2.863 179.673 176.870 -0.101 0.000 1.077 12 L CA 1.016 55.774 54.840 -0.136 0.000 0.747 12 L CB -0.463 41.525 42.059 -0.119 0.000 0.896 12 L HN 0.093 nan 8.230 nan 0.000 0.432 13 K N 1.050 121.420 120.400 -0.050 0.000 2.009 13 K HA -0.173 4.148 4.320 0.002 0.000 0.210 13 K C 2.154 178.738 176.600 -0.026 0.000 1.049 13 K CA 1.642 57.918 56.287 -0.018 0.000 0.929 13 K CB -0.228 32.273 32.500 0.002 0.000 0.714 13 K HN 0.242 nan 8.250 nan 0.000 0.440 14 R N 0.206 120.690 120.500 -0.028 0.000 2.159 14 R HA -0.058 4.283 4.340 0.002 0.000 0.237 14 R C 2.006 178.281 176.300 -0.041 0.000 1.131 14 R CA 0.886 56.971 56.100 -0.025 0.000 0.982 14 R CB -0.205 30.085 30.300 -0.017 0.000 0.868 14 R HN 0.173 nan 8.270 nan 0.000 0.453 15 L N -0.005 121.175 121.223 -0.072 0.000 2.629 15 L HA 0.206 4.548 4.340 0.002 0.000 0.230 15 L C 0.786 177.584 176.870 -0.120 0.000 1.151 15 L CA 0.062 54.842 54.840 -0.099 0.000 0.924 15 L CB 0.308 42.290 42.059 -0.128 0.000 1.137 15 L HN 0.352 nan 8.230 nan 0.000 0.457 16 G N -0.151 108.602 108.800 -0.078 0.000 2.225 16 G HA2 -0.284 3.677 3.960 0.002 0.000 0.264 16 G HA3 -0.284 3.677 3.960 0.002 0.000 0.264 16 G C 0.804 175.666 174.900 -0.063 0.000 1.060 16 G CA 0.200 45.275 45.100 -0.040 0.000 0.833 16 G HN 0.157 nan 8.290 nan 0.000 0.498 17 M N -0.149 119.371 119.600 -0.134 0.000 2.388 17 M HA 0.103 4.584 4.480 0.002 0.000 0.265 17 M C 0.969 177.330 176.300 0.102 0.000 1.088 17 M CA 0.337 55.505 55.300 -0.221 0.000 1.134 17 M CB -0.510 31.726 32.600 -0.608 0.000 1.384 17 M HN 0.277 nan 8.290 nan 0.000 0.447 18 D N 1.189 121.657 120.400 0.114 0.000 2.368 18 D HA 0.257 4.899 4.640 0.002 0.000 0.268 18 D C 1.176 177.584 176.300 0.180 0.000 1.298 18 D CA 1.277 55.379 54.000 0.169 0.000 0.938 18 D CB 0.100 40.964 40.800 0.107 0.000 1.101 18 D HN 0.580 nan 8.370 nan 0.000 0.509 19 G N 3.691 112.622 108.800 0.219 0.000 2.162 19 G HA2 -0.345 3.616 3.960 0.002 0.000 0.260 19 G HA3 -0.345 3.616 3.960 0.002 0.000 0.260 19 G C 0.323 175.330 174.900 0.178 0.000 0.976 19 G CA 0.233 45.426 45.100 0.155 0.000 0.655 19 G HN 0.616 nan 8.290 nan 0.000 0.533 20 Y N 2.015 122.425 120.300 0.183 0.000 2.729 20 Y HA 0.319 4.871 4.550 0.004 0.000 0.331 20 Y C 1.557 177.546 175.900 0.148 0.000 1.208 20 Y CA 0.572 58.767 58.100 0.158 0.000 1.521 20 Y CB 0.269 38.824 38.460 0.159 0.000 1.233 20 Y HN 0.360 nan 8.280 nan 0.000 0.539 21 R N 4.384 124.636 120.500 -0.413 0.000 3.405 21 R HA -0.241 4.101 4.340 0.002 0.000 0.258 21 R C 1.064 177.298 176.300 -0.109 0.000 1.030 21 R CA 1.023 56.946 56.100 -0.295 0.000 0.691 21 R CB -1.776 28.362 30.300 -0.269 0.000 1.093 21 R HN 1.395 nan 8.270 nan 0.000 0.448 22 G N -0.570 108.194 108.800 -0.060 0.000 2.212 22 G HA2 -0.330 3.631 3.960 0.002 0.000 0.266 22 G HA3 -0.330 3.631 3.960 0.002 0.000 0.266 22 G C 0.375 175.259 174.900 -0.027 0.000 0.978 22 G CA 0.394 45.475 45.100 -0.031 0.000 0.632 22 G HN 0.444 nan 8.290 nan 0.000 0.537 23 I N 2.658 123.209 120.570 -0.032 0.000 2.416 23 I HA 0.365 4.536 4.170 0.002 0.000 0.288 23 I C 1.332 177.436 176.117 -0.021 0.000 1.051 23 I CA 0.062 61.261 61.300 -0.170 0.000 1.375 23 I CB 1.193 38.860 38.000 -0.555 0.000 1.407 23 I HN 0.354 nan 8.210 nan 0.000 0.516 24 S N 5.670 121.358 115.700 -0.020 0.000 2.614 24 S HA 0.142 4.614 4.470 0.002 0.000 0.265 24 S C 0.875 175.599 174.600 0.207 0.000 1.303 24 S CA -0.723 57.540 58.200 0.105 0.000 1.000 24 S CB 1.375 64.635 63.200 0.100 0.000 0.935 24 S HN 0.601 nan 8.310 nan 0.000 0.551 25 L N 1.955 123.332 121.223 0.258 0.000 2.042 25 L HA 0.023 4.365 4.340 0.002 0.000 0.210 25 L C 2.663 179.692 176.870 0.265 0.000 1.076 25 L CA 2.402 57.420 54.840 0.296 0.000 0.749 25 L CB -1.579 40.590 42.059 0.183 0.000 0.893 25 L HN 0.965 nan 8.230 nan 0.000 0.432 26 A N -0.732 122.216 122.820 0.213 0.000 1.940 26 A HA -0.225 4.097 4.320 0.002 0.000 0.219 26 A C 2.135 179.862 177.584 0.238 0.000 1.176 26 A CA 1.911 54.092 52.037 0.240 0.000 0.631 26 A CB -0.716 18.419 19.000 0.225 0.000 0.814 26 A HN 0.617 nan 8.150 nan 0.000 0.446 27 N N -1.296 117.519 118.700 0.192 0.000 2.216 27 N HA -0.147 4.594 4.740 0.002 0.000 0.183 27 N C 1.593 177.148 175.510 0.076 0.000 1.017 27 N CA 1.272 54.439 53.050 0.196 0.000 0.861 27 N CB -0.340 38.233 38.487 0.142 0.000 0.986 27 N HN 0.771 nan 8.380 nan 0.000 0.428 28 W N 1.084 122.415 121.300 0.052 0.000 2.418 28 W HA 0.068 4.731 4.660 0.005 0.000 0.292 28 W C 2.405 178.981 176.519 0.094 0.000 1.213 28 W CA 0.084 57.428 57.345 -0.002 0.000 1.283 28 W CB -0.107 29.331 29.460 -0.036 0.000 1.119 28 W HN -0.023 nan 8.180 nan 0.000 0.542 29 M N -0.700 119.082 119.600 0.303 0.000 2.067 29 M HA -0.219 4.263 4.480 0.002 0.000 0.260 29 M C 2.252 178.560 176.300 0.014 0.000 1.069 29 M CA 1.339 56.754 55.300 0.190 0.000 1.117 29 M CB -1.946 30.772 32.600 0.196 0.000 1.334 29 M HN 0.181 nan 8.290 nan 0.000 0.407 30 c N 0.706 119.193 118.600 -0.189 0.000 2.413 30 c HA -0.183 4.389 4.570 0.002 0.000 0.276 30 c C 2.853 176.968 174.090 0.041 0.000 1.248 30 c CA 1.048 57.123 56.329 -0.423 0.000 1.742 30 c CB -1.303 41.064 42.510 -0.238 0.000 2.017 30 c HN 0.539 nan 8.230 nan 0.000 0.481 31 L N 1.981 123.308 121.223 0.172 0.000 1.994 31 L HA 0.044 4.386 4.340 0.002 0.000 0.208 31 L C 2.693 179.628 176.870 0.107 0.000 1.071 31 L CA 2.722 57.656 54.840 0.156 0.000 0.745 31 L CB -0.984 41.067 42.059 -0.012 0.000 0.892 31 L HN 0.330 nan 8.230 nan 0.000 0.431 32 A N -0.393 122.521 122.820 0.155 0.000 1.940 32 A HA -0.288 4.033 4.320 0.002 0.000 0.219 32 A C 2.321 179.842 177.584 -0.106 0.000 1.176 32 A CA 2.126 54.185 52.037 0.038 0.000 0.631 32 A CB -0.700 18.317 19.000 0.029 0.000 0.814 32 A HN 0.545 nan 8.150 nan 0.000 0.446 33 K N -0.828 119.452 120.400 -0.201 0.000 1.991 33 K HA -0.192 4.129 4.320 0.002 0.000 0.212 33 K C 1.539 177.799 176.600 -0.568 0.000 1.049 33 K CA 2.120 57.976 56.287 -0.719 0.000 0.932 33 K CB -0.627 31.446 32.500 -0.712 0.000 0.717 33 K HN 0.591 nan 8.250 nan 0.000 0.441 34 W N 1.028 122.215 121.300 -0.188 0.000 2.678 34 W HA 0.100 4.762 4.660 0.003 0.000 0.256 34 W C 1.965 178.451 176.519 -0.054 0.000 1.280 34 W CA 0.156 57.441 57.345 -0.100 0.000 1.345 34 W CB 0.242 29.666 29.460 -0.060 0.000 1.118 34 W HN 0.158 nan 8.180 nan 0.000 0.629 35 E N -0.419 119.849 120.200 0.113 0.000 2.122 35 E HA -0.069 4.283 4.350 0.002 0.000 0.190 35 E C 1.868 178.491 176.600 0.038 0.000 0.977 35 E CA 1.645 58.109 56.400 0.106 0.000 0.820 35 E CB -0.261 29.494 29.700 0.092 0.000 0.770 35 E HN 0.299 nan 8.360 nan 0.000 0.462 36 S N -2.205 113.465 115.700 -0.050 0.000 2.820 36 S HA 0.288 4.759 4.470 0.002 0.000 0.265 36 S C 1.238 175.756 174.600 -0.137 0.000 1.043 36 S CA 0.481 58.643 58.200 -0.064 0.000 1.245 36 S CB 0.736 63.910 63.200 -0.045 0.000 1.187 36 S HN 0.204 nan 8.310 nan 0.000 0.673 37 G N 1.660 110.286 108.800 -0.290 0.000 2.283 37 G HA2 -0.337 3.624 3.960 0.002 0.000 0.280 37 G HA3 -0.337 3.624 3.960 0.002 0.000 0.280 37 G C 0.280 174.983 174.900 -0.328 0.000 1.029 37 G CA 0.221 45.050 45.100 -0.451 0.000 0.840 37 G HN 1.170 nan 8.290 nan 0.000 0.505 38 Y N -3.378 116.865 120.300 -0.095 0.000 3.689 38 Y HA -0.245 4.306 4.550 0.001 0.000 0.221 38 Y C 0.880 176.800 175.900 0.032 0.000 1.247 38 Y CA 0.415 58.475 58.100 -0.066 0.000 1.671 38 Y CB -1.853 36.602 38.460 -0.008 0.000 1.521 38 Y HN 0.596 nan 8.280 nan 0.000 0.632 39 N N 1.080 119.838 118.700 0.097 0.000 2.446 39 N HA 0.223 4.965 4.740 0.002 0.000 0.265 39 N C 0.850 176.399 175.510 0.066 0.000 0.975 39 N CA 0.130 53.231 53.050 0.086 0.000 0.928 39 N CB 1.381 39.890 38.487 0.037 0.000 1.160 39 N HN 0.214 nan 8.380 nan 0.000 0.495 40 T N 1.045 115.661 114.554 0.102 0.000 2.962 40 T HA -0.002 4.349 4.350 0.002 0.000 0.270 40 T C 1.179 175.925 174.700 0.077 0.000 1.088 40 T CA 0.833 62.983 62.100 0.083 0.000 1.127 40 T CB 0.003 68.947 68.868 0.126 0.000 0.883 40 T HN 0.387 nan 8.240 nan 0.000 0.493 41 R N 1.417 121.956 120.500 0.066 0.000 2.297 41 R HA 0.447 4.789 4.340 0.002 0.000 0.197 41 R C 1.200 177.535 176.300 0.059 0.000 0.943 41 R CA 0.371 56.511 56.100 0.066 0.000 1.038 41 R CB -0.586 29.742 30.300 0.047 0.000 0.957 41 R HN 0.542 nan 8.270 nan 0.000 0.484 42 A N 2.123 124.971 122.820 0.047 0.000 2.565 42 A HA 0.144 4.465 4.320 0.002 0.000 0.237 42 A C 0.535 178.128 177.584 0.016 0.000 1.053 42 A CA 0.573 52.627 52.037 0.029 0.000 0.755 42 A CB 0.032 19.047 19.000 0.025 0.000 0.980 42 A HN 0.335 nan 8.150 nan 0.000 0.506 43 T N -0.157 114.381 114.554 -0.026 0.000 2.909 43 T HA 0.630 4.981 4.350 0.002 0.000 0.299 43 T C -0.905 173.752 174.700 -0.071 0.000 1.073 43 T CA -0.810 61.215 62.100 -0.125 0.000 0.999 43 T CB 1.538 70.292 68.868 -0.190 0.000 1.098 43 T HN 0.848 nan 8.240 nan 0.000 0.477 44 N N 0.830 119.475 118.700 -0.091 0.000 2.478 44 N HA 0.385 5.126 4.740 0.002 0.000 0.291 44 N C -1.947 173.563 175.510 0.000 0.000 1.090 44 N CA -0.741 52.303 53.050 -0.011 0.000 0.911 44 N CB 1.585 40.079 38.487 0.013 0.000 1.546 44 N HN 0.815 nan 8.380 nan 0.000 0.500 45 Y N 3.156 123.423 120.300 -0.054 0.000 2.313 45 Y HA 0.453 5.005 4.550 0.003 0.000 0.332 45 Y C -0.622 175.272 175.900 -0.010 0.000 1.071 45 Y CA -0.458 57.620 58.100 -0.037 0.000 1.169 45 Y CB 0.819 39.262 38.460 -0.027 0.000 1.192 45 Y HN 0.497 nan 8.280 nan 0.000 0.487 46 N N 5.716 123.891 118.700 -0.875 0.000 2.609 46 N HA 0.227 4.969 4.740 0.002 0.000 0.234 46 N C 0.322 175.362 175.510 -0.782 0.000 1.001 46 N CA 0.212 52.920 53.050 -0.570 0.000 0.926 46 N CB 1.766 40.062 38.487 -0.317 0.000 1.130 46 N HN 0.893 nan 8.380 nan 0.000 0.510 47 A N 2.184 124.766 122.820 -0.397 0.000 1.972 47 A HA -0.077 4.245 4.320 0.002 0.000 0.219 47 A C 2.059 179.600 177.584 -0.071 0.000 1.169 47 A CA 1.940 53.933 52.037 -0.073 0.000 0.635 47 A CB -0.671 18.409 19.000 0.134 0.000 0.810 47 A HN 0.612 nan 8.150 nan 0.000 0.446 48 G N 0.566 109.309 108.800 -0.093 0.000 2.480 48 G HA2 -0.281 3.680 3.960 0.002 0.000 0.216 48 G HA3 -0.281 3.680 3.960 0.002 0.000 0.216 48 G C 1.148 176.011 174.900 -0.063 0.000 1.200 48 G CA 1.386 46.451 45.100 -0.058 0.000 0.782 48 G HN 0.711 nan 8.290 nan 0.000 0.554 49 D N -0.801 119.537 120.400 -0.104 0.000 2.395 49 D HA 0.059 4.701 4.640 0.002 0.000 0.213 49 D C 0.452 176.703 176.300 -0.081 0.000 1.110 49 D CA -0.524 53.429 54.000 -0.077 0.000 0.835 49 D CB -0.093 40.667 40.800 -0.068 0.000 0.965 49 D HN 0.224 nan 8.370 nan 0.000 0.505 50 R N 0.278 120.698 120.500 -0.134 0.000 3.205 50 R HA -0.149 4.193 4.340 0.002 0.000 0.249 50 R C -0.569 175.709 176.300 -0.036 0.000 0.937 50 R CA 0.916 56.981 56.100 -0.058 0.000 0.641 50 R CB -2.291 28.048 30.300 0.065 0.000 1.114 50 R HN 0.519 nan 8.270 nan 0.000 0.451 51 S N -2.212 113.386 115.700 -0.171 0.000 2.638 51 S HA 0.773 5.244 4.470 0.002 0.000 0.274 51 S C -0.400 174.151 174.600 -0.082 0.000 1.157 51 S CA -0.856 57.318 58.200 -0.043 0.000 0.826 51 S CB 2.801 65.984 63.200 -0.029 0.000 1.139 51 S HN 0.077 nan 8.310 nan 0.000 0.474 52 T N 1.726 116.311 114.554 0.052 0.000 2.861 52 T HA 0.586 4.938 4.350 0.002 0.000 0.287 52 T C -1.767 172.931 174.700 -0.003 0.000 1.003 52 T CA -0.732 61.355 62.100 -0.022 0.000 0.977 52 T CB 1.313 70.140 68.868 -0.068 0.000 0.996 52 T HN 0.614 nan 8.240 nan 0.000 0.448 53 D N 1.773 122.119 120.400 -0.089 0.000 2.198 53 D HA 0.401 5.043 4.640 0.002 0.000 0.245 53 D C -0.807 175.416 176.300 -0.127 0.000 1.079 53 D CA -0.059 53.967 54.000 0.044 0.000 0.854 53 D CB 1.121 41.980 40.800 0.099 0.000 1.148 53 D HN 0.458 nan 8.370 nan 0.000 0.456 54 Y N 0.199 120.587 120.300 0.147 0.000 2.446 54 Y HA 0.484 5.035 4.550 0.002 0.000 0.345 54 Y C 1.300 177.277 175.900 0.127 0.000 0.984 54 Y CA -0.472 57.703 58.100 0.125 0.000 1.058 54 Y CB 2.079 40.606 38.460 0.111 0.000 1.220 54 Y HN 0.630 nan 8.280 nan 0.000 0.455 55 G N 2.065 111.011 108.800 0.243 0.000 2.601 55 G HA2 -0.359 3.602 3.960 0.002 0.000 0.261 55 G HA3 -0.359 3.602 3.960 0.002 0.000 0.261 55 G C 0.857 175.791 174.900 0.057 0.000 1.289 55 G CA 0.380 45.565 45.100 0.142 0.000 0.920 55 G HN 0.876 nan 8.290 nan 0.000 0.571 56 I N -0.591 119.941 120.570 -0.062 0.000 2.264 56 I HA -0.029 4.142 4.170 0.002 0.000 0.248 56 I C 2.137 178.029 176.117 -0.374 0.000 1.111 56 I CA 1.955 63.086 61.300 -0.283 0.000 1.382 56 I CB -0.135 37.577 38.000 -0.479 0.000 1.060 56 I HN 0.398 nan 8.210 nan 0.000 0.418 57 F N 0.005 119.975 119.950 0.033 0.000 2.695 57 F HA 0.184 4.713 4.527 0.003 0.000 0.303 57 F C 0.613 176.516 175.800 0.172 0.000 1.091 57 F CA -0.392 57.600 58.000 -0.013 0.000 1.300 57 F CB 0.287 39.260 39.000 -0.045 0.000 1.071 57 F HN -0.041 nan 8.300 nan 0.000 0.578 58 Q N 1.266 121.271 119.800 0.342 0.000 2.459 58 Q HA -0.188 4.153 4.340 0.002 0.000 0.322 58 Q C -0.396 175.911 176.000 0.513 0.000 1.427 58 Q CA 0.593 56.618 55.803 0.369 0.000 0.861 58 Q CB -1.886 27.043 28.738 0.318 0.000 1.137 58 Q HN 0.502 nan 8.270 nan 0.000 0.394 59 I N 1.106 121.958 120.570 0.470 0.000 2.416 59 I HA 0.077 4.248 4.170 0.002 0.000 0.288 59 I C 1.395 177.729 176.117 0.361 0.000 1.051 59 I CA -0.119 61.418 61.300 0.396 0.000 1.375 59 I CB 0.578 38.764 38.000 0.309 0.000 1.407 59 I HN 0.179 nan 8.210 nan 0.000 0.516 60 N N 3.751 122.630 118.700 0.298 0.000 2.441 60 N HA -0.067 4.675 4.740 0.002 0.000 0.251 60 N C 1.212 176.915 175.510 0.322 0.000 1.242 60 N CA 0.216 53.433 53.050 0.278 0.000 0.898 60 N CB 1.034 39.647 38.487 0.210 0.000 1.100 60 N HN 0.730 nan 8.380 nan 0.000 0.443 61 S N 3.759 119.634 115.700 0.293 0.000 2.419 61 S HA -0.221 4.251 4.470 0.002 0.000 0.235 61 S C 1.781 176.443 174.600 0.103 0.000 1.019 61 S CA 0.961 59.309 58.200 0.247 0.000 0.982 61 S CB -0.280 63.089 63.200 0.282 0.000 0.789 61 S HN 0.813 nan 8.310 nan 0.000 0.490 62 R N 0.257 120.778 120.500 0.034 0.000 2.127 62 R HA -0.144 4.197 4.340 0.002 0.000 0.238 62 R C 1.473 177.646 176.300 -0.211 0.000 1.134 62 R CA 1.634 57.656 56.100 -0.130 0.000 0.975 62 R CB -0.851 29.304 30.300 -0.242 0.000 0.865 62 R HN 0.498 nan 8.270 nan 0.000 0.447 63 Y N 0.685 120.976 120.300 -0.015 0.000 2.475 63 Y HA -0.026 4.525 4.550 0.002 0.000 0.289 63 Y C 2.287 178.153 175.900 -0.057 0.000 1.121 63 Y CA 0.824 58.904 58.100 -0.034 0.000 1.257 63 Y CB 0.287 38.742 38.460 -0.007 0.000 1.026 63 Y HN 0.465 nan 8.280 nan 0.000 0.555 64 c N -3.402 115.241 118.600 0.072 0.000 3.730 64 c HA 0.843 5.414 4.570 0.002 0.000 0.397 64 c C 1.136 175.195 174.090 -0.052 0.000 1.468 64 c CA -0.286 56.032 56.329 -0.019 0.000 1.931 64 c CB -0.815 41.649 42.510 -0.076 0.000 2.773 64 c HN 0.197 nan 8.230 nan 0.000 0.692 65 A N 1.570 124.372 122.820 -0.030 0.000 2.352 65 A HA 0.658 4.979 4.320 0.002 0.000 0.299 65 A C -0.105 177.464 177.584 -0.025 0.000 1.160 65 A CA -0.451 51.573 52.037 -0.022 0.000 0.933 65 A CB 0.188 19.199 19.000 0.017 0.000 1.387 65 A HN 0.481 nan 8.150 nan 0.000 0.487 66 N N -0.076 118.617 118.700 -0.012 0.000 3.322 66 N HA 0.146 4.887 4.740 0.002 0.000 0.290 66 N C -0.811 174.697 175.510 -0.003 0.000 1.297 66 N CA -0.251 52.793 53.050 -0.011 0.000 1.167 66 N CB -0.053 38.432 38.487 -0.003 0.000 1.434 66 N HN 0.450 nan 8.380 nan 0.000 0.526 67 D N 2.027 122.421 120.400 -0.010 0.000 2.906 67 D HA 0.157 4.798 4.640 0.002 0.000 0.237 67 D C 0.627 176.924 176.300 -0.004 0.000 1.201 67 D CA 1.050 55.048 54.000 -0.003 0.000 0.998 67 D CB -0.561 40.228 40.800 -0.018 0.000 1.183 67 D HN 0.748 nan 8.370 nan 0.000 0.436 68 G N -0.394 108.407 108.800 0.002 0.000 2.331 68 G HA2 -0.181 3.780 3.960 0.002 0.000 0.479 68 G HA3 -0.181 3.780 3.960 0.002 0.000 0.479 68 G C 0.525 175.424 174.900 -0.002 0.000 1.262 68 G CA -0.446 44.655 45.100 0.002 0.000 1.029 68 G HN 0.183 nan 8.290 nan 0.000 0.487 69 K N -0.829 119.570 120.400 -0.002 0.000 1.995 69 K HA 0.210 4.531 4.320 0.002 0.000 0.217 69 K C 0.967 177.563 176.600 -0.007 0.000 1.030 69 K CA 1.742 58.028 56.287 -0.002 0.000 0.971 69 K CB -0.235 32.265 32.500 -0.001 0.000 0.775 69 K HN 0.394 nan 8.250 nan 0.000 0.446 70 T N 2.877 117.425 114.554 -0.009 0.000 3.585 70 T HA 0.282 4.633 4.350 0.002 0.000 0.252 70 T C -2.334 172.355 174.700 -0.019 0.000 1.382 70 T CA -1.028 61.064 62.100 -0.013 0.000 1.584 70 T CB 0.961 69.823 68.868 -0.010 0.000 0.892 70 T HN 0.185 nan 8.240 nan 0.000 0.671 71 P HA 0.647 nan 4.420 nan 0.000 0.302 71 P C 0.648 177.923 177.300 -0.042 0.000 1.307 71 P CA -0.504 62.576 63.100 -0.034 0.000 0.754 71 P CB 0.377 32.054 31.700 -0.038 0.000 1.298 72 G N -1.612 107.154 108.800 -0.055 0.000 2.547 72 G HA2 0.548 4.509 3.960 0.002 0.000 0.291 72 G HA3 0.548 4.509 3.960 0.002 0.000 0.291 72 G C -1.126 173.723 174.900 -0.085 0.000 1.211 72 G CA -0.468 44.594 45.100 -0.063 0.000 0.950 72 G HN 0.636 nan 8.290 nan 0.000 0.504 73 A N -0.910 121.862 122.820 -0.081 0.000 2.324 73 A HA 0.797 5.119 4.320 0.002 0.000 0.330 73 A C 0.097 177.612 177.584 -0.115 0.000 1.165 73 A CA -0.259 51.724 52.037 -0.090 0.000 0.813 73 A CB 1.303 20.271 19.000 -0.053 0.000 1.197 73 A HN 1.735 nan 8.150 nan 0.000 0.484 74 V N -0.123 119.700 119.914 -0.152 0.000 3.084 74 V HA 0.536 4.657 4.120 0.002 0.000 0.311 74 V C -0.013 176.050 176.094 -0.052 0.000 1.311 74 V CA -1.134 61.065 62.300 -0.168 0.000 1.062 74 V CB 1.416 32.936 31.823 -0.506 0.000 1.113 74 V HN 0.811 nan 8.190 nan 0.000 0.468 75 N N 1.132 119.880 118.700 0.080 0.000 2.968 75 N HA 0.571 5.313 4.740 0.002 0.000 0.271 75 N C 0.077 175.716 175.510 0.215 0.000 1.174 75 N CA 0.126 53.266 53.050 0.150 0.000 1.096 75 N CB 0.232 38.831 38.487 0.187 0.000 1.403 75 N HN 1.080 nan 8.380 nan 0.000 0.522 76 A N 1.619 124.473 122.820 0.057 0.000 2.477 76 A HA 0.180 4.501 4.320 0.002 0.000 0.246 76 A C 0.436 178.015 177.584 -0.007 0.000 1.078 76 A CA -0.508 51.543 52.037 0.024 0.000 0.770 76 A CB 0.105 19.023 19.000 -0.136 0.000 1.011 76 A HN 0.638 nan 8.150 nan 0.000 0.494 77 c N 0.521 119.149 118.600 0.046 0.000 2.580 77 c HA 0.334 4.905 4.570 0.002 0.000 0.371 77 c C 0.822 174.826 174.090 -0.143 0.000 1.308 77 c CA -0.087 56.246 56.329 0.007 0.000 2.428 77 c CB -0.575 41.962 42.510 0.046 0.000 2.529 77 c HN 0.910 nan 8.230 nan 0.000 0.657 78 H N 1.083 120.172 119.070 0.030 0.000 2.410 78 H HA 0.554 5.111 4.556 0.002 0.000 0.232 78 H C -0.462 174.870 175.328 0.006 0.000 1.535 78 H CA -0.235 55.823 56.048 0.017 0.000 1.310 78 H CB -0.122 29.647 29.762 0.013 0.000 1.518 78 H HN 0.465 nan 8.280 nan 0.000 0.545 79 L N -1.191 120.064 121.223 0.052 0.000 2.720 79 L HA 0.630 4.971 4.340 0.002 0.000 0.261 79 L C -0.289 176.573 176.870 -0.015 0.000 1.046 79 L CA -1.300 53.556 54.840 0.027 0.000 0.886 79 L CB 1.034 43.104 42.059 0.019 0.000 1.493 79 L HN 0.142 nan 8.230 nan 0.000 0.407 80 S N -1.693 113.990 115.700 -0.028 0.000 2.654 80 S HA 0.428 4.899 4.470 0.002 0.000 0.283 80 S C 1.018 175.542 174.600 -0.128 0.000 1.180 80 S CA -0.211 57.952 58.200 -0.062 0.000 1.021 80 S CB 1.217 64.392 63.200 -0.042 0.000 1.018 80 S HN 0.848 nan 8.310 nan 0.000 0.532 81 c N 1.294 119.760 118.600 -0.224 0.000 2.403 81 c HA -0.100 4.472 4.570 0.002 0.000 0.277 81 c C 3.035 176.885 174.090 -0.399 0.000 1.248 81 c CA 1.320 57.346 56.329 -0.504 0.000 1.762 81 c CB -1.865 40.126 42.510 -0.865 0.000 2.014 81 c HN 0.979 nan 8.230 nan 0.000 0.486 82 S N 0.981 116.569 115.700 -0.187 0.000 2.383 82 S HA -0.138 4.334 4.470 0.002 0.000 0.229 82 S C 2.128 176.710 174.600 -0.031 0.000 1.030 82 S CA 1.318 59.482 58.200 -0.061 0.000 1.002 82 S CB -0.435 62.757 63.200 -0.013 0.000 0.829 82 S HN 0.758 nan 8.310 nan 0.000 0.467 83 A N 0.920 123.715 122.820 -0.041 0.000 2.125 83 A HA 0.052 4.373 4.320 0.002 0.000 0.219 83 A C 1.798 179.386 177.584 0.007 0.000 1.156 83 A CA 0.871 52.902 52.037 -0.010 0.000 0.671 83 A CB -0.552 18.443 19.000 -0.008 0.000 0.794 83 A HN 0.499 nan 8.150 nan 0.000 0.459 84 L N -1.265 119.952 121.223 -0.010 0.000 2.591 84 L HA 0.056 4.397 4.340 0.002 0.000 0.228 84 L C 1.360 178.295 176.870 0.108 0.000 1.133 84 L CA -0.009 54.862 54.840 0.051 0.000 0.880 84 L CB 0.029 42.114 42.059 0.044 0.000 1.033 84 L HN 0.265 nan 8.230 nan 0.000 0.450 85 L N -0.973 120.307 121.223 0.096 0.000 2.664 85 L HA 0.177 4.519 4.340 0.002 0.000 0.233 85 L C 1.124 178.041 176.870 0.077 0.000 1.113 85 L CA 0.527 55.436 54.840 0.114 0.000 0.896 85 L CB -0.103 42.042 42.059 0.145 0.000 1.163 85 L HN 0.196 nan 8.230 nan 0.000 0.497 86 Q N -0.081 119.754 119.800 0.059 0.000 2.479 86 Q HA -0.075 4.266 4.340 0.002 0.000 0.267 86 Q C 0.452 176.488 176.000 0.060 0.000 1.071 86 Q CA 0.067 55.898 55.803 0.048 0.000 0.935 86 Q CB 0.710 29.470 28.738 0.038 0.000 1.295 86 Q HN 0.076 nan 8.270 nan 0.000 0.476 87 D N 0.328 120.754 120.400 0.043 0.000 2.149 87 D HA -0.097 4.544 4.640 0.002 0.000 0.201 87 D C 0.259 176.612 176.300 0.088 0.000 0.972 87 D CA 0.970 54.994 54.000 0.040 0.000 0.835 87 D CB -0.019 40.770 40.800 -0.018 0.000 0.966 87 D HN 0.352 nan 8.370 nan 0.000 0.476 88 N N 1.255 119.995 118.700 0.067 0.000 2.408 88 N HA 0.021 4.762 4.740 0.002 0.000 0.257 88 N C 0.836 176.393 175.510 0.078 0.000 1.064 88 N CA -0.149 52.949 53.050 0.079 0.000 0.952 88 N CB 0.540 39.051 38.487 0.040 0.000 1.093 88 N HN 0.130 nan 8.380 nan 0.000 0.490 89 I N 1.188 121.813 120.570 0.092 0.000 3.749 89 I HA 0.203 4.374 4.170 0.002 0.000 0.314 89 I C 1.442 177.560 176.117 0.001 0.000 1.267 89 I CA -0.238 61.079 61.300 0.028 0.000 1.169 89 I CB -0.088 37.879 38.000 -0.056 0.000 1.009 89 I HN 0.322 nan 8.210 nan 0.000 0.444 90 A N 2.241 125.062 122.820 0.000 0.000 1.873 90 A HA -0.253 4.068 4.320 0.002 0.000 0.218 90 A C 1.920 179.488 177.584 -0.026 0.000 1.193 90 A CA 2.449 54.472 52.037 -0.023 0.000 0.629 90 A CB -0.705 18.287 19.000 -0.015 0.000 0.826 90 A HN 0.497 nan 8.150 nan 0.000 0.447 91 D N -0.195 120.201 120.400 -0.006 0.000 2.144 91 D HA -0.037 4.604 4.640 0.002 0.000 0.199 91 D C 2.205 178.508 176.300 0.004 0.000 0.984 91 D CA 1.506 55.505 54.000 -0.002 0.000 0.834 91 D CB -0.457 40.349 40.800 0.010 0.000 0.955 91 D HN 0.456 nan 8.370 nan 0.000 0.465 92 A N 0.555 123.391 122.820 0.027 0.000 1.898 92 A HA -0.108 4.214 4.320 0.002 0.000 0.216 92 A C 2.526 180.150 177.584 0.065 0.000 1.181 92 A CA 0.996 53.080 52.037 0.078 0.000 0.620 92 A CB -0.704 18.360 19.000 0.107 0.000 0.819 92 A HN 0.135 nan 8.150 nan 0.000 0.442 93 V N -0.025 119.891 119.914 0.004 0.000 2.343 93 V HA -0.269 3.852 4.120 0.002 0.000 0.247 93 V C 3.057 178.995 176.094 -0.260 0.000 1.051 93 V CA 1.941 64.147 62.300 -0.158 0.000 1.036 93 V CB -1.203 30.512 31.823 -0.179 0.000 0.654 93 V HN 0.621 nan 8.190 nan 0.000 0.451 94 A N -1.033 121.687 122.820 -0.167 0.000 1.883 94 A HA -0.306 4.015 4.320 0.002 0.000 0.217 94 A C 2.448 179.957 177.584 -0.124 0.000 1.186 94 A CA 2.201 54.148 52.037 -0.150 0.000 0.624 94 A CB -1.251 17.703 19.000 -0.076 0.000 0.822 94 A HN 0.617 nan 8.150 nan 0.000 0.444 95 c N -0.685 117.871 118.600 -0.073 0.000 2.432 95 c HA 0.078 4.650 4.570 0.002 0.000 0.277 95 c C 3.172 177.203 174.090 -0.099 0.000 1.249 95 c CA 1.314 57.613 56.329 -0.049 0.000 1.725 95 c CB -1.370 41.141 42.510 0.001 0.000 2.028 95 c HN 0.690 nan 8.230 nan 0.000 0.477 96 A N 0.078 122.820 122.820 -0.130 0.000 1.940 96 A HA -0.217 4.104 4.320 0.002 0.000 0.219 96 A C 2.198 179.712 177.584 -0.117 0.000 1.176 96 A CA 2.035 53.985 52.037 -0.146 0.000 0.631 96 A CB -0.632 18.060 19.000 -0.514 0.000 0.814 96 A HN 0.782 nan 8.150 nan 0.000 0.446 97 K N -1.098 119.137 120.400 -0.275 0.000 2.097 97 K HA -0.128 4.193 4.320 0.002 0.000 0.206 97 K C 2.353 178.959 176.600 0.010 0.000 1.049 97 K CA 1.496 57.606 56.287 -0.295 0.000 0.933 97 K CB -0.120 31.976 32.500 -0.673 0.000 0.717 97 K HN 0.341 nan 8.250 nan 0.000 0.442 98 R N 0.488 120.969 120.500 -0.032 0.000 2.070 98 R HA -0.104 4.237 4.340 0.002 0.000 0.233 98 R C 2.105 178.406 176.300 0.002 0.000 1.137 98 R CA 1.225 57.340 56.100 0.024 0.000 0.945 98 R CB -0.551 29.760 30.300 0.019 0.000 0.845 98 R HN -0.042 nan 8.270 nan 0.000 0.430 99 V N 0.684 120.507 119.914 -0.150 0.000 2.250 99 V HA -0.300 3.822 4.120 0.002 0.000 0.250 99 V C 2.290 178.342 176.094 -0.070 0.000 1.060 99 V CA 2.128 64.238 62.300 -0.316 0.000 1.030 99 V CB -0.836 30.658 31.823 -0.548 0.000 0.643 99 V HN 0.457 nan 8.190 nan 0.000 0.445 100 V N -1.095 118.870 119.914 0.085 0.000 2.867 100 V HA -0.211 3.910 4.120 0.002 0.000 0.260 100 V C 2.277 178.423 176.094 0.087 0.000 1.099 100 V CA 1.980 64.356 62.300 0.126 0.000 1.122 100 V CB -1.057 30.913 31.823 0.245 0.000 0.708 100 V HN 0.426 nan 8.190 nan 0.000 0.490 101 R N 0.443 121.005 120.500 0.103 0.000 2.193 101 R HA 0.074 4.415 4.340 0.002 0.000 0.213 101 R C 0.388 176.716 176.300 0.048 0.000 1.055 101 R CA 0.652 56.799 56.100 0.078 0.000 0.995 101 R CB -0.119 30.243 30.300 0.103 0.000 0.893 101 R HN 0.588 nan 8.270 nan 0.000 0.459 102 D N 0.658 121.088 120.400 0.051 0.000 2.351 102 D HA 0.045 4.687 4.640 0.002 0.000 0.251 102 D C -1.696 174.611 176.300 0.012 0.000 1.137 102 D CA -1.624 52.404 54.000 0.046 0.000 0.879 102 D CB 1.128 41.984 40.800 0.092 0.000 1.181 102 D HN -0.179 nan 8.370 nan 0.000 0.448 103 P HA -0.267 nan 4.420 nan 0.000 0.226 103 P C 1.110 178.399 177.300 -0.018 0.000 1.156 103 P CA 1.522 64.618 63.100 -0.007 0.000 0.855 103 P CB 0.270 31.967 31.700 -0.005 0.000 0.764 104 Q N -1.983 117.801 119.800 -0.027 0.000 2.187 104 Q HA 0.088 4.430 4.340 0.002 0.000 0.199 104 Q C 1.480 177.447 176.000 -0.056 0.000 0.957 104 Q CA 0.790 56.569 55.803 -0.040 0.000 0.857 104 Q CB -0.337 28.364 28.738 -0.062 0.000 0.929 104 Q HN 0.289 nan 8.270 nan 0.000 0.453 105 G N 1.281 110.042 108.800 -0.064 0.000 2.575 105 G HA2 -0.352 3.610 3.960 0.002 0.000 0.267 105 G HA3 -0.352 3.610 3.960 0.002 0.000 0.267 105 G C 0.442 175.273 174.900 -0.115 0.000 1.264 105 G CA 0.043 45.091 45.100 -0.087 0.000 0.935 105 G HN 0.308 nan 8.290 nan 0.000 0.568 106 I N 1.532 121.945 120.570 -0.262 0.000 2.530 106 I HA -0.055 4.116 4.170 0.002 0.000 0.257 106 I C 2.688 178.680 176.117 -0.208 0.000 1.179 106 I CA 1.913 62.960 61.300 -0.420 0.000 1.440 106 I CB -0.268 37.003 38.000 -1.216 0.000 1.087 106 I HN 0.506 nan 8.210 nan 0.000 0.440 107 R N 0.048 120.486 120.500 -0.102 0.000 2.285 107 R HA 0.007 4.349 4.340 0.002 0.000 0.213 107 R C 2.225 178.597 176.300 0.120 0.000 1.068 107 R CA 0.788 56.976 56.100 0.147 0.000 1.004 107 R CB -0.456 29.921 30.300 0.127 0.000 0.873 107 R HN 0.409 nan 8.270 nan 0.000 0.467 108 A N 1.037 123.859 122.820 0.002 0.000 1.978 108 A HA -0.133 4.188 4.320 0.002 0.000 0.220 108 A C 0.481 177.988 177.584 -0.128 0.000 1.170 108 A CA 0.692 52.633 52.037 -0.160 0.000 0.636 108 A CB -0.218 18.523 19.000 -0.433 0.000 0.810 108 A HN 0.296 nan 8.150 nan 0.000 0.448 109 W N -0.022 121.315 121.300 0.060 0.000 2.332 109 W HA 0.383 5.043 4.660 0.000 0.000 0.306 109 W C 0.589 177.196 176.519 0.147 0.000 1.149 109 W CA -0.738 56.672 57.345 0.109 0.000 1.271 109 W CB 1.169 30.708 29.460 0.131 0.000 1.243 109 W HN -0.025 nan 8.180 nan 0.000 0.459 110 V N 3.709 123.791 119.914 0.280 0.000 2.759 110 V HA -0.292 3.829 4.120 0.002 0.000 0.256 110 V C 2.201 178.394 176.094 0.164 0.000 1.080 110 V CA 2.257 64.665 62.300 0.181 0.000 1.101 110 V CB -0.888 30.997 31.823 0.103 0.000 0.698 110 V HN 0.723 nan 8.190 nan 0.000 0.477 111 A N -0.611 122.349 122.820 0.233 0.000 1.877 111 A HA -0.282 4.039 4.320 0.002 0.000 0.216 111 A C 1.954 179.605 177.584 0.111 0.000 1.186 111 A CA 1.976 54.111 52.037 0.164 0.000 0.620 111 A CB -0.877 18.270 19.000 0.244 0.000 0.822 111 A HN 0.713 nan 8.150 nan 0.000 0.443 112 W N 0.948 122.284 121.300 0.060 0.000 2.355 112 W HA -0.185 4.474 4.660 -0.002 0.000 0.309 112 W C 2.446 178.939 176.519 -0.043 0.000 1.206 112 W CA 2.075 59.413 57.345 -0.010 0.000 1.284 112 W CB -0.106 29.358 29.460 0.007 0.000 1.145 112 W HN 0.268 nan 8.180 nan 0.000 0.502 113 R N -0.256 120.292 120.500 0.079 0.000 2.083 113 R HA -0.183 4.158 4.340 0.002 0.000 0.237 113 R C 1.821 177.977 176.300 -0.240 0.000 1.137 113 R CA 1.883 57.922 56.100 -0.101 0.000 0.951 113 R CB -1.028 29.321 30.300 0.083 0.000 0.851 113 R HN 0.242 nan 8.270 nan 0.000 0.434 114 N N -0.055 118.535 118.700 -0.184 0.000 2.207 114 N HA -0.060 4.681 4.740 0.002 0.000 0.182 114 N C 1.637 176.933 175.510 -0.355 0.000 1.020 114 N CA 0.923 53.839 53.050 -0.223 0.000 0.858 114 N CB 0.128 38.519 38.487 -0.161 0.000 0.991 114 N HN -0.042 nan 8.380 nan 0.000 0.427 115 R N -1.208 119.007 120.500 -0.476 0.000 2.237 115 R HA 0.324 4.665 4.340 0.002 0.000 0.195 115 R C 1.134 177.083 176.300 -0.586 0.000 0.956 115 R CA 0.396 56.063 56.100 -0.721 0.000 1.029 115 R CB -0.117 29.408 30.300 -1.291 0.000 0.972 115 R HN 0.272 nan 8.270 nan 0.000 0.493 116 c N -1.198 117.030 118.600 -0.622 0.000 2.378 116 c HA 0.234 4.806 4.570 0.002 0.000 0.389 116 c C 0.918 174.562 174.090 -0.743 0.000 1.394 116 c CA -0.574 55.373 56.329 -0.638 0.000 2.275 116 c CB -0.316 41.691 42.510 -0.839 0.000 2.567 116 c HN 0.398 nan 8.230 nan 0.000 0.556 117 Q N 2.285 121.389 119.800 -1.160 0.000 2.304 117 Q HA -0.072 4.269 4.340 0.002 0.000 0.315 117 Q C 0.150 175.902 176.000 -0.412 0.000 1.075 117 Q CA 0.916 56.176 55.803 -0.906 0.000 0.988 117 Q CB 0.159 28.407 28.738 -0.818 0.000 1.146 117 Q HN 0.585 nan 8.270 nan 0.000 0.383 118 N N 1.588 120.139 118.700 -0.248 0.000 2.815 118 N HA -0.220 4.521 4.740 0.002 0.000 0.247 118 N C -0.931 174.511 175.510 -0.113 0.000 1.030 118 N CA 1.531 54.501 53.050 -0.133 0.000 0.881 118 N CB -0.711 37.710 38.487 -0.110 0.000 1.134 118 N HN 0.619 nan 8.380 nan 0.000 0.582 119 R N 0.561 120.977 120.500 -0.140 0.000 2.691 119 R HA 0.304 4.645 4.340 0.002 0.000 0.259 119 R C -0.126 176.163 176.300 -0.018 0.000 1.048 119 R CA -0.722 55.327 56.100 -0.084 0.000 1.086 119 R CB 0.693 30.927 30.300 -0.109 0.000 1.166 119 R HN 0.020 nan 8.270 nan 0.000 0.526 120 D N 0.968 121.372 120.400 0.006 0.000 2.383 120 D HA 0.022 4.663 4.640 0.002 0.000 0.245 120 D C 1.000 177.349 176.300 0.081 0.000 1.263 120 D CA -0.252 53.763 54.000 0.025 0.000 0.936 120 D CB 0.684 41.482 40.800 -0.004 0.000 1.053 120 D HN 0.365 nan 8.370 nan 0.000 0.507 121 V N 2.273 122.276 119.914 0.149 0.000 3.608 121 V HA 0.031 4.152 4.120 0.002 0.000 0.269 121 V C 2.110 178.377 176.094 0.288 0.000 1.245 121 V CA 0.639 63.145 62.300 0.344 0.000 1.138 121 V CB -0.522 31.492 31.823 0.318 0.000 0.841 121 V HN 0.573 nan 8.190 nan 0.000 0.451 122 R N 2.452 123.028 120.500 0.126 0.000 2.120 122 R HA -0.249 4.092 4.340 0.002 0.000 0.234 122 R C 2.155 178.478 176.300 0.038 0.000 1.123 122 R CA 1.937 58.090 56.100 0.089 0.000 0.975 122 R CB -0.937 29.396 30.300 0.055 0.000 0.866 122 R HN 0.740 nan 8.270 nan 0.000 0.446 123 Q N 0.391 120.145 119.800 -0.076 0.000 2.217 123 Q HA -0.231 4.110 4.340 0.002 0.000 0.209 123 Q C 1.248 177.137 176.000 -0.186 0.000 0.988 123 Q CA 1.858 57.547 55.803 -0.190 0.000 0.878 123 Q CB -0.740 27.787 28.738 -0.353 0.000 0.909 123 Q HN 0.520 nan 8.270 nan 0.000 0.424 124 Y N 1.118 121.482 120.300 0.107 0.000 2.352 124 Y HA -0.076 4.474 4.550 0.001 0.000 0.292 124 Y C 2.283 178.235 175.900 0.087 0.000 1.136 124 Y CA 1.159 59.334 58.100 0.125 0.000 1.227 124 Y CB 0.098 38.664 38.460 0.176 0.000 0.991 124 Y HN 0.240 nan 8.280 nan 0.000 0.545 125 V N -2.120 117.904 119.914 0.184 0.000 3.578 125 V HA 0.099 4.221 4.120 0.002 0.000 0.290 125 V C 0.772 176.908 176.094 0.070 0.000 1.376 125 V CA -0.342 62.030 62.300 0.121 0.000 1.083 125 V CB -0.587 31.311 31.823 0.125 0.000 0.911 125 V HN 0.275 nan 8.190 nan 0.000 0.433 126 Q N 2.400 122.230 119.800 0.051 0.000 2.286 126 Q HA 0.250 4.591 4.340 0.002 0.000 0.290 126 Q C 0.955 176.971 176.000 0.026 0.000 1.049 126 Q CA 1.337 57.157 55.803 0.027 0.000 0.923 126 Q CB 0.517 29.259 28.738 0.006 0.000 1.183 126 Q HN 1.250 nan 8.270 nan 0.000 0.383 127 G N 2.978 111.792 108.800 0.023 0.000 2.155 127 G HA2 -0.297 3.665 3.960 0.002 0.000 0.257 127 G HA3 -0.297 3.665 3.960 0.002 0.000 0.257 127 G C 0.460 175.372 174.900 0.020 0.000 0.983 127 G CA 0.201 45.313 45.100 0.019 0.000 0.676 127 G HN 0.739 nan 8.290 nan 0.000 0.528 128 c N 0.475 119.090 118.600 0.025 0.000 2.697 128 c HA 0.544 5.115 4.570 0.002 0.000 0.267 128 c C 2.261 176.363 174.090 0.020 0.000 1.278 128 c CA 0.291 56.633 56.329 0.022 0.000 1.708 128 c CB -0.914 41.611 42.510 0.025 0.000 1.860 128 c HN 2.024 nan 8.230 nan 0.000 0.589 129 G N 1.729 110.542 108.800 0.021 0.000 2.305 129 G HA2 -0.165 3.796 3.960 0.002 0.000 0.287 129 G HA3 -0.165 3.796 3.960 0.002 0.000 0.287 129 G C 0.033 174.946 174.900 0.022 0.000 1.036 129 G CA 0.692 45.804 45.100 0.019 0.000 0.887 129 G HN 0.863 nan 8.290 nan 0.000 0.505 130 V N 0.000 119.931 119.914 0.028 0.000 2.409 130 V HA 0.000 4.121 4.120 0.002 0.000 0.244 130 V CA 0.000 62.319 62.300 0.031 0.000 1.235 130 V CB 0.000 31.844 31.823 0.036 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556