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 2mee_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQLN 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 0.000 176.588 176.600 -0.020 0.000 0.988 1 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 1 K CB 0.000 32.374 32.500 -0.211 0.000 1.064 2 V N 5.092 124.984 119.914 -0.038 0.000 2.311 2 V HA 0.402 4.525 4.120 0.004 0.000 0.275 2 V C -0.295 175.821 176.094 0.037 0.000 1.022 2 V CA -0.577 61.759 62.300 0.060 0.000 0.830 2 V CB 0.192 32.042 31.823 0.045 0.000 1.012 2 V HN 0.555 nan 8.190 nan 0.000 0.452 3 F N 2.530 122.491 119.950 0.019 0.000 2.450 3 F HA 0.267 4.796 4.527 0.003 0.000 0.339 3 F C 1.166 176.943 175.800 -0.038 0.000 1.146 3 F CA 0.099 58.075 58.000 -0.040 0.000 1.267 3 F CB 0.609 39.537 39.000 -0.120 0.000 1.178 3 F HN 0.453 nan 8.300 nan 0.000 0.585 4 E N 1.584 121.852 120.200 0.114 0.000 2.283 4 E HA 0.189 4.541 4.350 0.004 0.000 0.271 4 E C 0.970 177.531 176.600 -0.065 0.000 1.031 4 E CA -0.620 55.809 56.400 0.048 0.000 0.868 4 E CB 1.309 31.021 29.700 0.020 0.000 1.094 4 E HN 0.543 nan 8.360 nan 0.000 0.401 5 R N 1.390 121.824 120.500 -0.111 0.000 2.132 5 R HA -0.234 4.109 4.340 0.004 0.000 0.233 5 R C 1.868 178.064 176.300 -0.173 0.000 1.125 5 R CA 2.464 58.413 56.100 -0.251 0.000 0.914 5 R CB -0.535 29.750 30.300 -0.026 0.000 0.845 5 R HN 0.669 nan 8.270 nan 0.000 0.431 6 c N 0.556 119.119 118.600 -0.063 0.000 2.419 6 c HA -0.042 4.531 4.570 0.004 0.000 0.281 6 c C 2.536 176.611 174.090 -0.024 0.000 1.336 6 c CA 0.770 57.078 56.329 -0.035 0.000 1.770 6 c CB -0.945 41.560 42.510 -0.009 0.000 1.929 6 c HN 0.671 nan 8.230 nan 0.000 0.509 7 E N 0.759 120.960 120.200 0.001 0.000 2.051 7 E HA -0.244 4.109 4.350 0.004 0.000 0.192 7 E C 2.064 178.717 176.600 0.089 0.000 0.991 7 E CA 1.188 57.629 56.400 0.068 0.000 0.799 7 E CB -0.206 29.561 29.700 0.113 0.000 0.748 7 E HN 0.505 nan 8.360 nan 0.000 0.449 8 L N 0.934 122.160 121.223 0.005 0.000 2.046 8 L HA -0.065 4.277 4.340 0.004 0.000 0.208 8 L C 2.313 179.052 176.870 -0.218 0.000 1.077 8 L CA 2.134 56.805 54.840 -0.280 0.000 0.747 8 L CB -0.738 40.970 42.059 -0.585 0.000 0.896 8 L HN 0.203 nan 8.230 nan 0.000 0.432 9 A N -0.332 122.401 122.820 -0.147 0.000 1.908 9 A HA -0.244 4.078 4.320 0.004 0.000 0.218 9 A C 2.437 179.992 177.584 -0.047 0.000 1.181 9 A CA 1.980 53.973 52.037 -0.074 0.000 0.627 9 A CB -0.570 18.412 19.000 -0.030 0.000 0.818 9 A HN 0.514 nan 8.150 nan 0.000 0.445 10 R N -1.175 119.305 120.500 -0.033 0.000 2.092 10 R HA -0.066 4.276 4.340 0.004 0.000 0.231 10 R C 2.269 178.554 176.300 -0.025 0.000 1.119 10 R CA 1.671 57.761 56.100 -0.016 0.000 0.970 10 R CB -0.653 29.647 30.300 0.000 0.000 0.864 10 R HN 0.544 nan 8.270 nan 0.000 0.440 11 T N 1.747 116.280 114.554 -0.035 0.000 2.708 11 T HA -0.080 4.273 4.350 0.004 0.000 0.266 11 T C 1.897 176.542 174.700 -0.092 0.000 1.037 11 T CA 1.013 63.087 62.100 -0.042 0.000 1.146 11 T CB -0.144 68.706 68.868 -0.029 0.000 0.865 11 T HN 0.125 nan 8.240 nan 0.000 0.435 12 L N 0.645 121.788 121.223 -0.134 0.000 2.083 12 L HA -0.108 4.234 4.340 0.004 0.000 0.209 12 L C 2.715 179.514 176.870 -0.118 0.000 1.083 12 L CA 1.378 56.125 54.840 -0.155 0.000 0.752 12 L CB -0.485 41.482 42.059 -0.153 0.000 0.899 12 L HN 0.236 nan 8.230 nan 0.000 0.433 13 K N 0.416 120.777 120.400 -0.065 0.000 2.057 13 K HA -0.211 4.111 4.320 0.004 0.000 0.206 13 K C 2.323 178.901 176.600 -0.036 0.000 1.050 13 K CA 1.254 57.522 56.287 -0.033 0.000 0.935 13 K CB 0.009 32.505 32.500 -0.007 0.000 0.715 13 K HN 0.085 nan 8.250 nan 0.000 0.439 14 R N 0.372 120.849 120.500 -0.038 0.000 2.148 14 R HA -0.001 4.342 4.340 0.004 0.000 0.227 14 R C 1.682 177.954 176.300 -0.047 0.000 1.103 14 R CA 0.811 56.893 56.100 -0.031 0.000 0.983 14 R CB 0.018 30.305 30.300 -0.021 0.000 0.874 14 R HN 0.213 nan 8.270 nan 0.000 0.451 15 L N -0.271 120.905 121.223 -0.078 0.000 2.612 15 L HA 0.203 4.546 4.340 0.004 0.000 0.230 15 L C 0.851 177.641 176.870 -0.133 0.000 1.140 15 L CA 0.401 55.176 54.840 -0.108 0.000 0.896 15 L CB 0.372 42.346 42.059 -0.141 0.000 1.065 15 L HN 0.461 nan 8.230 nan 0.000 0.447 16 G N -0.223 108.522 108.800 -0.092 0.000 2.198 16 G HA2 -0.283 3.680 3.960 0.004 0.000 0.257 16 G HA3 -0.283 3.680 3.960 0.004 0.000 0.257 16 G C 0.766 175.621 174.900 -0.076 0.000 1.042 16 G CA 0.215 45.281 45.100 -0.056 0.000 0.791 16 G HN 0.166 nan 8.290 nan 0.000 0.502 17 M N -0.111 119.397 119.600 -0.153 0.000 2.514 17 M HA 0.127 4.610 4.480 0.004 0.000 0.258 17 M C 0.894 177.252 176.300 0.097 0.000 1.119 17 M CA 0.223 55.385 55.300 -0.231 0.000 1.111 17 M CB -0.414 31.794 32.600 -0.653 0.000 1.390 17 M HN 0.268 nan 8.290 nan 0.000 0.475 18 D N 1.209 121.671 120.400 0.103 0.000 2.363 18 D HA 0.287 4.930 4.640 0.004 0.000 0.263 18 D C 1.188 177.595 176.300 0.179 0.000 1.258 18 D CA 1.326 55.426 54.000 0.167 0.000 0.907 18 D CB 0.154 41.015 40.800 0.101 0.000 1.107 18 D HN 0.568 nan 8.370 nan 0.000 0.495 19 G N 3.582 112.512 108.800 0.217 0.000 2.159 19 G HA2 -0.336 3.627 3.960 0.004 0.000 0.256 19 G HA3 -0.336 3.627 3.960 0.004 0.000 0.256 19 G C 0.266 175.262 174.900 0.160 0.000 0.977 19 G CA 0.168 45.356 45.100 0.146 0.000 0.652 19 G HN 0.597 nan 8.290 nan 0.000 0.531 20 Y N 2.419 122.821 120.300 0.170 0.000 2.650 20 Y HA 0.352 4.904 4.550 0.004 0.000 0.331 20 Y C 1.531 177.511 175.900 0.133 0.000 1.165 20 Y CA 0.417 58.603 58.100 0.144 0.000 1.473 20 Y CB 0.340 38.891 38.460 0.152 0.000 1.224 20 Y HN 0.346 nan 8.280 nan 0.000 0.533 21 R N 4.072 124.299 120.500 -0.456 0.000 3.516 21 R HA -0.214 4.128 4.340 0.004 0.000 0.271 21 R C 0.998 177.220 176.300 -0.130 0.000 1.098 21 R CA 0.976 56.895 56.100 -0.301 0.000 0.732 21 R CB -2.225 27.920 30.300 -0.258 0.000 1.152 21 R HN 1.411 nan 8.270 nan 0.000 0.455 22 G N -0.512 108.238 108.800 -0.084 0.000 2.148 22 G HA2 -0.325 3.638 3.960 0.004 0.000 0.254 22 G HA3 -0.325 3.638 3.960 0.004 0.000 0.254 22 G C 0.240 175.102 174.900 -0.063 0.000 0.981 22 G CA 0.391 45.456 45.100 -0.058 0.000 0.670 22 G HN 0.433 nan 8.290 nan 0.000 0.528 23 I N 2.421 122.964 120.570 -0.046 0.000 2.312 23 I HA 0.393 4.566 4.170 0.004 0.000 0.290 23 I C 1.127 177.236 176.117 -0.013 0.000 1.008 23 I CA -0.331 60.867 61.300 -0.169 0.000 1.226 23 I CB 1.510 39.206 38.000 -0.507 0.000 1.371 23 I HN 0.305 nan 8.210 nan 0.000 0.468 24 S N 5.451 121.140 115.700 -0.018 0.000 2.573 24 S HA 0.070 4.543 4.470 0.004 0.000 0.277 24 S C 1.009 175.709 174.600 0.166 0.000 1.346 24 S CA -0.636 57.615 58.200 0.084 0.000 1.034 24 S CB 1.154 64.395 63.200 0.070 0.000 0.879 24 S HN 0.614 nan 8.310 nan 0.000 0.528 25 L N 2.479 123.839 121.223 0.227 0.000 2.042 25 L HA -0.017 4.325 4.340 0.004 0.000 0.210 25 L C 2.648 179.655 176.870 0.229 0.000 1.076 25 L CA 2.440 57.448 54.840 0.279 0.000 0.749 25 L CB -1.598 40.562 42.059 0.168 0.000 0.893 25 L HN 0.970 nan 8.230 nan 0.000 0.432 26 A N -0.810 122.111 122.820 0.169 0.000 1.978 26 A HA -0.224 4.099 4.320 0.004 0.000 0.220 26 A C 2.125 179.786 177.584 0.128 0.000 1.170 26 A CA 1.860 54.004 52.037 0.179 0.000 0.636 26 A CB -0.725 18.390 19.000 0.192 0.000 0.810 26 A HN 0.638 nan 8.150 nan 0.000 0.448 27 N N -1.188 117.563 118.700 0.086 0.000 2.216 27 N HA -0.150 4.593 4.740 0.004 0.000 0.183 27 N C 1.598 177.090 175.510 -0.030 0.000 1.017 27 N CA 1.302 54.383 53.050 0.053 0.000 0.861 27 N CB -0.340 38.124 38.487 -0.037 0.000 0.986 27 N HN 0.778 nan 8.380 nan 0.000 0.428 28 W N 1.176 122.468 121.300 -0.014 0.000 2.388 28 W HA 0.023 4.685 4.660 0.003 0.000 0.294 28 W C 2.408 178.932 176.519 0.009 0.000 1.212 28 W CA 0.160 57.469 57.345 -0.061 0.000 1.271 28 W CB -0.131 29.289 29.460 -0.067 0.000 1.126 28 W HN -0.005 nan 8.180 nan 0.000 0.535 29 M N -0.771 118.966 119.600 0.229 0.000 2.086 29 M HA -0.198 4.284 4.480 0.004 0.000 0.261 29 M C 2.226 178.505 176.300 -0.036 0.000 1.067 29 M CA 1.263 56.652 55.300 0.148 0.000 1.116 29 M CB -1.945 30.754 32.600 0.165 0.000 1.348 29 M HN 0.200 nan 8.290 nan 0.000 0.407 30 c N 0.650 119.039 118.600 -0.352 0.000 2.429 30 c HA -0.164 4.409 4.570 0.004 0.000 0.277 30 c C 2.829 176.869 174.090 -0.083 0.000 1.262 30 c CA 0.930 56.850 56.329 -0.681 0.000 1.733 30 c CB -1.262 40.912 42.510 -0.560 0.000 2.010 30 c HN 0.533 nan 8.230 nan 0.000 0.483 31 L N 2.100 123.355 121.223 0.055 0.000 1.994 31 L HA 0.057 4.399 4.340 0.004 0.000 0.208 31 L C 2.672 179.588 176.870 0.076 0.000 1.071 31 L CA 2.727 57.616 54.840 0.082 0.000 0.745 31 L CB -1.043 40.959 42.059 -0.095 0.000 0.892 31 L HN 0.339 nan 8.230 nan 0.000 0.431 32 A N -0.399 122.506 122.820 0.142 0.000 1.940 32 A HA -0.274 4.049 4.320 0.004 0.000 0.219 32 A C 2.319 179.860 177.584 -0.072 0.000 1.176 32 A CA 2.060 54.146 52.037 0.082 0.000 0.631 32 A CB -0.687 18.384 19.000 0.120 0.000 0.814 32 A HN 0.522 nan 8.150 nan 0.000 0.446 33 K N -0.705 119.576 120.400 -0.198 0.000 2.009 33 K HA -0.186 4.137 4.320 0.004 0.000 0.210 33 K C 1.568 177.791 176.600 -0.629 0.000 1.049 33 K CA 2.071 57.910 56.287 -0.746 0.000 0.929 33 K CB -0.698 31.395 32.500 -0.679 0.000 0.714 33 K HN 0.624 nan 8.250 nan 0.000 0.440 34 W N 1.067 122.283 121.300 -0.140 0.000 2.584 34 W HA 0.054 4.715 4.660 0.002 0.000 0.264 34 W C 2.065 178.559 176.519 -0.042 0.000 1.264 34 W CA 0.256 57.554 57.345 -0.078 0.000 1.306 34 W CB 0.226 29.655 29.460 -0.053 0.000 1.110 34 W HN 0.131 nan 8.180 nan 0.000 0.606 35 E N -0.308 119.968 120.200 0.126 0.000 2.051 35 E HA -0.097 4.255 4.350 0.004 0.000 0.189 35 E C 1.970 178.606 176.600 0.059 0.000 0.979 35 E CA 1.812 58.284 56.400 0.120 0.000 0.803 35 E CB -0.457 29.314 29.700 0.119 0.000 0.761 35 E HN 0.305 nan 8.360 nan 0.000 0.451 36 S N -2.319 113.367 115.700 -0.023 0.000 2.787 36 S HA 0.332 4.804 4.470 0.004 0.000 0.255 36 S C 1.263 175.800 174.600 -0.104 0.000 1.051 36 S CA 0.433 58.612 58.200 -0.035 0.000 1.124 36 S CB 1.102 64.291 63.200 -0.018 0.000 1.104 36 S HN 0.249 nan 8.310 nan 0.000 0.623 37 G N 1.407 110.055 108.800 -0.253 0.000 2.198 37 G HA2 -0.286 3.676 3.960 0.004 0.000 0.257 37 G HA3 -0.286 3.676 3.960 0.004 0.000 0.257 37 G C 0.213 174.955 174.900 -0.262 0.000 1.042 37 G CA 0.002 44.867 45.100 -0.393 0.000 0.791 37 G HN 0.884 nan 8.290 nan 0.000 0.502 38 Y N -2.977 117.278 120.300 -0.075 0.000 3.929 38 Y HA -0.191 4.363 4.550 0.005 0.000 0.225 38 Y C 0.787 176.713 175.900 0.042 0.000 1.200 38 Y CA 0.433 58.505 58.100 -0.046 0.000 1.791 38 Y CB -2.241 36.227 38.460 0.014 0.000 1.561 38 Y HN 0.694 nan 8.280 nan 0.000 0.657 39 N N 0.732 119.498 118.700 0.109 0.000 2.469 39 N HA 0.296 5.039 4.740 0.004 0.000 0.253 39 N C 1.001 176.555 175.510 0.073 0.000 0.970 39 N CA 0.342 53.450 53.050 0.096 0.000 0.940 39 N CB 1.162 39.678 38.487 0.047 0.000 1.128 39 N HN 0.235 nan 8.380 nan 0.000 0.503 40 T N 1.245 115.863 114.554 0.106 0.000 2.962 40 T HA -0.150 4.203 4.350 0.004 0.000 0.270 40 T C 1.327 176.073 174.700 0.078 0.000 1.088 40 T CA 0.989 63.139 62.100 0.084 0.000 1.127 40 T CB -0.084 68.857 68.868 0.122 0.000 0.883 40 T HN 0.663 nan 8.240 nan 0.000 0.493 41 R N 1.416 121.958 120.500 0.070 0.000 2.334 41 R HA 0.627 4.970 4.340 0.004 0.000 0.216 41 R C 0.814 177.159 176.300 0.075 0.000 0.905 41 R CA 0.109 56.254 56.100 0.075 0.000 1.064 41 R CB -0.370 29.964 30.300 0.056 0.000 1.046 41 R HN 0.305 nan 8.270 nan 0.000 0.508 42 A N 1.401 124.261 122.820 0.065 0.000 2.520 42 A HA 0.336 4.658 4.320 0.004 0.000 0.245 42 A C 0.097 177.714 177.584 0.055 0.000 1.072 42 A CA 0.543 52.612 52.037 0.053 0.000 0.761 42 A CB 0.017 19.043 19.000 0.043 0.000 1.004 42 A HN 0.545 nan 8.150 nan 0.000 0.499 43 T N -0.012 114.554 114.554 0.021 0.000 2.912 43 T HA 0.613 4.965 4.350 0.004 0.000 0.299 43 T C -0.933 173.744 174.700 -0.039 0.000 1.052 43 T CA -0.858 61.210 62.100 -0.053 0.000 0.996 43 T CB 1.494 70.317 68.868 -0.075 0.000 1.070 43 T HN 0.606 nan 8.240 nan 0.000 0.465 44 N N 1.060 119.717 118.700 -0.072 0.000 2.480 44 N HA 0.401 5.143 4.740 0.004 0.000 0.289 44 N C -1.916 173.597 175.510 0.004 0.000 1.073 44 N CA -0.652 52.395 53.050 -0.005 0.000 0.885 44 N CB 1.217 39.715 38.487 0.019 0.000 1.421 44 N HN 0.744 nan 8.380 nan 0.000 0.503 45 Y N 3.143 123.402 120.300 -0.069 0.000 2.316 45 Y HA 0.424 4.976 4.550 0.003 0.000 0.331 45 Y C -0.520 175.369 175.900 -0.019 0.000 1.083 45 Y CA -0.526 57.541 58.100 -0.055 0.000 1.206 45 Y CB 0.662 39.099 38.460 -0.039 0.000 1.195 45 Y HN 0.468 nan 8.280 nan 0.000 0.497 46 N N 6.000 124.281 118.700 -0.697 0.000 2.678 46 N HA 0.238 4.981 4.740 0.004 0.000 0.231 46 N C 0.513 175.497 175.510 -0.878 0.000 1.038 46 N CA 0.327 53.051 53.050 -0.543 0.000 0.932 46 N CB 1.595 39.915 38.487 -0.278 0.000 1.176 46 N HN 0.876 nan 8.380 nan 0.000 0.511 47 A N 1.978 124.389 122.820 -0.682 0.000 1.978 47 A HA -0.102 4.220 4.320 0.004 0.000 0.220 47 A C 2.095 179.571 177.584 -0.179 0.000 1.170 47 A CA 1.929 53.754 52.037 -0.355 0.000 0.636 47 A CB -0.647 18.359 19.000 0.010 0.000 0.810 47 A HN 0.593 nan 8.150 nan 0.000 0.448 48 G N 0.215 108.921 108.800 -0.156 0.000 2.432 48 G HA2 -0.183 3.779 3.960 0.004 0.000 0.219 48 G HA3 -0.183 3.779 3.960 0.004 0.000 0.219 48 G C 0.941 175.794 174.900 -0.078 0.000 1.135 48 G CA 1.528 46.578 45.100 -0.084 0.000 0.767 48 G HN 0.734 nan 8.290 nan 0.000 0.550 49 D N -2.453 117.875 120.400 -0.120 0.000 2.527 49 D HA 0.070 4.713 4.640 0.004 0.000 0.224 49 D C 1.049 177.303 176.300 -0.077 0.000 1.217 49 D CA -0.555 53.397 54.000 -0.080 0.000 0.819 49 D CB -0.264 40.499 40.800 -0.061 0.000 1.061 49 D HN 0.238 nan 8.370 nan 0.000 0.515 50 R N -0.183 120.246 120.500 -0.119 0.000 3.776 50 R HA -0.130 4.213 4.340 0.004 0.000 0.312 50 R C -0.319 176.012 176.300 0.052 0.000 1.181 50 R CA 0.999 57.108 56.100 0.016 0.000 0.836 50 R CB -2.845 27.513 30.300 0.097 0.000 1.324 50 R HN 0.507 nan 8.270 nan 0.000 0.501 51 S N -1.142 114.511 115.700 -0.077 0.000 2.664 51 S HA 0.767 5.240 4.470 0.004 0.000 0.304 51 S C 0.024 174.626 174.600 0.003 0.000 1.099 51 S CA -0.592 57.609 58.200 0.003 0.000 1.003 51 S CB 2.904 66.085 63.200 -0.031 0.000 1.092 51 S HN 0.095 nan 8.310 nan 0.000 0.525 52 T N 1.571 116.171 114.554 0.077 0.000 2.893 52 T HA 0.496 4.849 4.350 0.004 0.000 0.293 52 T C -1.717 172.915 174.700 -0.114 0.000 1.027 52 T CA -0.719 61.345 62.100 -0.060 0.000 0.988 52 T CB 1.415 70.160 68.868 -0.204 0.000 1.043 52 T HN 0.629 nan 8.240 nan 0.000 0.461 53 D N 1.707 122.017 120.400 -0.150 0.000 2.198 53 D HA 0.382 5.025 4.640 0.004 0.000 0.245 53 D C -0.914 175.319 176.300 -0.112 0.000 1.079 53 D CA 0.007 54.020 54.000 0.021 0.000 0.854 53 D CB 1.091 41.950 40.800 0.098 0.000 1.148 53 D HN 0.432 nan 8.370 nan 0.000 0.456 54 Y N 0.407 120.817 120.300 0.184 0.000 2.376 54 Y HA 0.500 5.053 4.550 0.005 0.000 0.340 54 Y C 1.155 177.143 175.900 0.146 0.000 0.965 54 Y CA -0.355 57.836 58.100 0.151 0.000 1.078 54 Y CB 2.128 40.673 38.460 0.141 0.000 1.193 54 Y HN 0.642 nan 8.280 nan 0.000 0.452 55 G N 1.984 110.939 108.800 0.258 0.000 2.681 55 G HA2 -0.299 3.664 3.960 0.004 0.000 0.220 55 G HA3 -0.299 3.664 3.960 0.004 0.000 0.220 55 G C 0.609 175.546 174.900 0.062 0.000 1.353 55 G CA -0.059 45.132 45.100 0.151 0.000 0.872 55 G HN 0.845 nan 8.290 nan 0.000 0.557 56 I N -0.915 119.609 120.570 -0.076 0.000 2.361 56 I HA -0.003 4.169 4.170 0.004 0.000 0.251 56 I C 1.952 177.863 176.117 -0.343 0.000 1.133 56 I CA 1.800 62.937 61.300 -0.272 0.000 1.413 56 I CB -0.139 37.571 38.000 -0.482 0.000 1.073 56 I HN 0.372 nan 8.210 nan 0.000 0.424 57 F N 0.550 120.552 119.950 0.088 0.000 2.695 57 F HA 0.230 4.760 4.527 0.005 0.000 0.303 57 F C 0.731 176.701 175.800 0.283 0.000 1.091 57 F CA -0.484 57.572 58.000 0.092 0.000 1.300 57 F CB -0.215 38.855 39.000 0.118 0.000 1.071 57 F HN -0.013 nan 8.300 nan 0.000 0.578 58 Q N 1.279 121.295 119.800 0.360 0.000 2.453 58 Q HA -0.197 4.146 4.340 0.004 0.000 0.330 58 Q C -0.478 175.799 176.000 0.461 0.000 1.417 58 Q CA 0.474 56.491 55.803 0.356 0.000 0.902 58 Q CB -1.797 27.123 28.738 0.303 0.000 1.154 58 Q HN 0.448 nan 8.270 nan 0.000 0.395 59 L N 1.024 122.525 121.223 0.462 0.000 2.360 59 L HA 0.189 4.531 4.340 0.004 0.000 0.276 59 L C 1.279 178.448 176.870 0.498 0.000 1.121 59 L CA -0.023 55.085 54.840 0.448 0.000 0.845 59 L CB 0.427 42.712 42.059 0.376 0.000 1.143 59 L HN 0.189 nan 8.230 nan 0.000 0.452 60 N N 1.293 120.324 118.700 0.552 0.000 2.497 60 N HA -0.022 4.720 4.740 0.004 0.000 0.271 60 N C 1.001 176.730 175.510 0.365 0.000 1.142 60 N CA -0.000 53.310 53.050 0.433 0.000 0.965 60 N CB 1.398 40.116 38.487 0.386 0.000 1.077 60 N HN 0.710 nan 8.380 nan 0.000 0.462 61 S N 3.373 119.252 115.700 0.299 0.000 2.507 61 S HA -0.113 4.359 4.470 0.004 0.000 0.235 61 S C 1.667 176.250 174.600 -0.029 0.000 0.988 61 S CA 0.484 58.805 58.200 0.200 0.000 0.944 61 S CB -0.009 63.383 63.200 0.320 0.000 0.762 61 S HN 0.699 nan 8.310 nan 0.000 0.526 62 R N -0.348 120.037 120.500 -0.193 0.000 2.153 62 R HA 0.037 4.379 4.340 0.004 0.000 0.218 62 R C 0.981 176.786 176.300 -0.825 0.000 1.072 62 R CA 1.256 57.021 56.100 -0.558 0.000 0.990 62 R CB -0.040 29.756 30.300 -0.840 0.000 0.889 62 R HN 0.606 nan 8.270 nan 0.000 0.452 63 Y N -3.386 116.677 120.300 -0.395 0.000 2.652 63 Y HA 0.170 4.722 4.550 0.004 0.000 0.275 63 Y C 1.171 176.540 175.900 -0.885 0.000 1.133 63 Y CA -0.481 57.132 58.100 -0.813 0.000 1.246 63 Y CB -0.065 37.550 38.460 -1.409 0.000 1.334 63 Y HN 0.001 nan 8.280 nan 0.000 0.493 64 W N 0.030 121.406 121.300 0.127 0.000 2.640 64 W HA 0.293 4.956 4.660 0.004 0.000 0.271 64 W C 0.503 177.026 176.519 0.008 0.000 1.218 64 W CA 0.124 57.501 57.345 0.053 0.000 1.382 64 W CB 0.202 29.708 29.460 0.077 0.000 1.067 64 W HN 0.003 nan 8.180 nan 0.000 0.590 65 c N -0.424 118.283 118.600 0.178 0.000 3.080 65 c HA 0.670 5.242 4.570 0.004 0.000 0.307 65 c C -0.642 173.453 174.090 0.008 0.000 1.311 65 c CA -1.356 55.016 56.329 0.071 0.000 1.533 65 c CB 0.973 43.505 42.510 0.036 0.000 1.970 65 c HN 0.181 nan 8.230 nan 0.000 0.467 66 N N 0.835 119.524 118.700 -0.020 0.000 2.419 66 N HA 0.480 5.223 4.740 0.004 0.000 0.277 66 N C 0.064 175.546 175.510 -0.047 0.000 1.006 66 N CA -0.081 52.955 53.050 -0.022 0.000 0.923 66 N CB 1.120 39.604 38.487 -0.005 0.000 1.140 66 N HN 0.865 nan 8.380 nan 0.000 0.488 67 D N 2.137 122.529 120.400 -0.013 0.000 2.469 67 D HA 0.199 4.841 4.640 0.004 0.000 0.213 67 D C 1.172 177.491 176.300 0.031 0.000 1.135 67 D CA 0.297 54.299 54.000 0.003 0.000 0.834 67 D CB -0.312 40.539 40.800 0.085 0.000 1.009 67 D HN 0.703 nan 8.370 nan 0.000 0.507 68 G N 1.991 110.803 108.800 0.020 0.000 2.302 68 G HA2 -0.443 3.520 3.960 0.004 0.000 0.263 68 G HA3 -0.443 3.520 3.960 0.004 0.000 0.263 68 G C 1.028 175.942 174.900 0.025 0.000 0.995 68 G CA 0.916 46.026 45.100 0.018 0.000 0.622 68 G HN 0.620 nan 8.290 nan 0.000 0.538 69 K N -0.111 120.316 120.400 0.045 0.000 2.358 69 K HA 0.380 4.703 4.320 0.004 0.000 0.200 69 K C 0.155 176.788 176.600 0.056 0.000 1.030 69 K CA 0.491 56.807 56.287 0.048 0.000 1.097 69 K CB 0.431 32.964 32.500 0.054 0.000 0.862 69 K HN 0.211 nan 8.250 nan 0.000 0.534 70 T N 3.989 118.572 114.554 0.048 0.000 2.743 70 T HA 0.287 4.639 4.350 0.004 0.000 0.293 70 T C -2.542 172.149 174.700 -0.015 0.000 0.945 70 T CA -1.503 60.614 62.100 0.028 0.000 1.030 70 T CB 1.324 70.204 68.868 0.019 0.000 0.912 70 T HN 0.032 nan 8.240 nan 0.000 0.483 71 P HA 0.280 nan 4.420 nan 0.000 0.271 71 P C 0.974 178.232 177.300 -0.070 0.000 1.218 71 P CA 0.208 63.288 63.100 -0.034 0.000 0.780 71 P CB 0.325 32.012 31.700 -0.022 0.000 0.901 72 G N 1.398 110.159 108.800 -0.066 0.000 2.321 72 G HA2 -0.126 3.836 3.960 0.004 0.000 0.287 72 G HA3 -0.126 3.836 3.960 0.004 0.000 0.287 72 G C 0.421 175.236 174.900 -0.142 0.000 1.018 72 G CA 0.132 45.179 45.100 -0.088 0.000 0.855 72 G HN 0.834 nan 8.290 nan 0.000 0.507 73 A N -1.043 121.697 122.820 -0.133 0.000 2.316 73 A HA 0.861 5.183 4.320 0.004 0.000 0.284 73 A C 0.671 178.169 177.584 -0.144 0.000 1.115 73 A CA 0.190 52.118 52.037 -0.181 0.000 0.812 73 A CB 1.271 20.193 19.000 -0.131 0.000 1.064 73 A HN 1.837 nan 8.150 nan 0.000 0.489 74 V N -0.307 119.495 119.914 -0.187 0.000 3.019 74 V HA 0.742 4.865 4.120 0.004 0.000 0.317 74 V C -0.283 175.734 176.094 -0.129 0.000 1.094 74 V CA -0.951 61.273 62.300 -0.128 0.000 1.000 74 V CB 2.060 33.809 31.823 -0.124 0.000 1.060 74 V HN 0.812 nan 8.190 nan 0.000 0.443 75 N N 0.830 119.481 118.700 -0.081 0.000 2.791 75 N HA 0.515 5.257 4.740 0.004 0.000 0.265 75 N C 0.650 176.039 175.510 -0.202 0.000 1.580 75 N CA 0.196 53.203 53.050 -0.071 0.000 0.809 75 N CB 1.000 39.495 38.487 0.013 0.000 1.178 75 N HN 0.989 nan 8.380 nan 0.000 0.499 76 A N 0.252 122.947 122.820 -0.209 0.000 1.940 76 A HA -0.133 4.190 4.320 0.004 0.000 0.219 76 A C 1.879 179.216 177.584 -0.412 0.000 1.176 76 A CA 1.339 53.216 52.037 -0.266 0.000 0.631 76 A CB -0.549 18.407 19.000 -0.075 0.000 0.814 76 A HN 0.648 nan 8.150 nan 0.000 0.446 77 c N -1.671 116.854 118.600 -0.125 0.000 2.576 77 c HA 0.220 4.793 4.570 0.004 0.000 0.267 77 c C 0.567 174.602 174.090 -0.092 0.000 1.364 77 c CA 0.085 56.379 56.329 -0.059 0.000 1.723 77 c CB -2.127 40.448 42.510 0.108 0.000 1.778 77 c HN 0.799 nan 8.230 nan 0.000 0.572 78 H N -0.719 118.403 119.070 0.086 0.000 2.592 78 H HA -0.143 4.415 4.556 0.004 0.000 0.323 78 H C -0.464 174.889 175.328 0.041 0.000 1.117 78 H CA 0.276 56.354 56.048 0.050 0.000 1.120 78 H CB -1.689 28.097 29.762 0.040 0.000 1.561 78 H HN 0.477 nan 8.280 nan 0.000 0.409 79 L N -0.060 121.216 121.223 0.089 0.000 2.409 79 L HA 0.444 4.787 4.340 0.004 0.000 0.262 79 L C 0.301 177.182 176.870 0.018 0.000 0.992 79 L CA -0.947 53.926 54.840 0.056 0.000 0.817 79 L CB 2.205 44.294 42.059 0.049 0.000 1.350 79 L HN 0.266 nan 8.230 nan 0.000 0.411 80 S N -0.206 115.491 115.700 -0.005 0.000 2.580 80 S HA 0.084 4.557 4.470 0.004 0.000 0.274 80 S C 1.084 175.620 174.600 -0.107 0.000 1.329 80 S CA -0.638 57.535 58.200 -0.046 0.000 1.036 80 S CB 1.054 64.232 63.200 -0.036 0.000 0.919 80 S HN 0.726 nan 8.310 nan 0.000 0.515 81 c N 3.378 121.841 118.600 -0.229 0.000 2.419 81 c HA -0.014 4.559 4.570 0.004 0.000 0.283 81 c C 3.016 176.883 174.090 -0.372 0.000 1.373 81 c CA 0.993 57.032 56.329 -0.483 0.000 1.781 81 c CB -1.907 39.914 42.510 -1.147 0.000 1.886 81 c HN 0.997 nan 8.230 nan 0.000 0.520 82 S N 0.980 116.561 115.700 -0.199 0.000 2.399 82 S HA -0.129 4.343 4.470 0.004 0.000 0.231 82 S C 2.030 176.611 174.600 -0.032 0.000 1.022 82 S CA 1.446 59.599 58.200 -0.078 0.000 0.983 82 S CB -0.232 62.946 63.200 -0.037 0.000 0.803 82 S HN 0.649 nan 8.310 nan 0.000 0.480 83 A N 0.939 123.739 122.820 -0.033 0.000 2.070 83 A HA 0.125 4.448 4.320 0.004 0.000 0.220 83 A C 1.856 179.454 177.584 0.023 0.000 1.159 83 A CA 0.997 53.035 52.037 0.002 0.000 0.656 83 A CB -0.526 18.479 19.000 0.008 0.000 0.800 83 A HN 0.602 nan 8.150 nan 0.000 0.453 84 L N -0.832 120.403 121.223 0.021 0.000 2.612 84 L HA 0.170 4.513 4.340 0.004 0.000 0.230 84 L C 1.001 177.934 176.870 0.104 0.000 1.140 84 L CA 0.063 54.949 54.840 0.077 0.000 0.896 84 L CB -0.064 42.067 42.059 0.120 0.000 1.065 84 L HN 0.328 nan 8.230 nan 0.000 0.447 85 L N -1.131 120.141 121.223 0.082 0.000 2.906 85 L HA 0.204 4.546 4.340 0.004 0.000 0.255 85 L C 0.635 177.546 176.870 0.067 0.000 1.166 85 L CA -0.143 54.756 54.840 0.097 0.000 0.977 85 L CB 0.280 42.408 42.059 0.115 0.000 1.313 85 L HN 0.285 nan 8.230 nan 0.000 0.549 86 Q N 0.102 119.935 119.800 0.054 0.000 2.382 86 Q HA 0.024 4.367 4.340 0.004 0.000 0.229 86 Q C 0.124 176.156 176.000 0.053 0.000 1.006 86 Q CA -0.389 55.440 55.803 0.043 0.000 0.916 86 Q CB 1.153 29.912 28.738 0.036 0.000 1.235 86 Q HN 0.001 nan 8.270 nan 0.000 0.512 87 D N 0.096 120.517 120.400 0.036 0.000 2.194 87 D HA -0.082 4.560 4.640 0.004 0.000 0.204 87 D C 0.124 176.471 176.300 0.077 0.000 0.964 87 D CA 0.820 54.838 54.000 0.030 0.000 0.846 87 D CB 0.054 40.836 40.800 -0.029 0.000 0.962 87 D HN 0.325 nan 8.370 nan 0.000 0.490 88 N N 1.264 120.000 118.700 0.060 0.000 2.430 88 N HA 0.019 4.761 4.740 0.004 0.000 0.265 88 N C 0.862 176.417 175.510 0.075 0.000 1.100 88 N CA -0.093 53.000 53.050 0.071 0.000 0.961 88 N CB 0.716 39.225 38.487 0.037 0.000 1.075 88 N HN 0.127 nan 8.380 nan 0.000 0.478 89 I N 1.206 121.829 120.570 0.088 0.000 3.812 89 I HA 0.211 4.384 4.170 0.004 0.000 0.320 89 I C 1.516 177.637 176.117 0.006 0.000 1.276 89 I CA -0.256 61.062 61.300 0.029 0.000 1.164 89 I CB 0.013 37.980 38.000 -0.055 0.000 1.009 89 I HN 0.324 nan 8.210 nan 0.000 0.431 90 A N 1.986 124.810 122.820 0.007 0.000 1.892 90 A HA -0.231 4.091 4.320 0.004 0.000 0.218 90 A C 1.946 179.524 177.584 -0.012 0.000 1.188 90 A CA 2.326 54.354 52.037 -0.014 0.000 0.631 90 A CB -0.599 18.395 19.000 -0.009 0.000 0.822 90 A HN 0.495 nan 8.150 nan 0.000 0.447 91 D N -0.228 120.179 120.400 0.011 0.000 2.144 91 D HA -0.004 4.639 4.640 0.004 0.000 0.200 91 D C 2.252 178.574 176.300 0.037 0.000 0.978 91 D CA 1.414 55.426 54.000 0.020 0.000 0.833 91 D CB -0.434 40.384 40.800 0.029 0.000 0.961 91 D HN 0.430 nan 8.370 nan 0.000 0.470 92 A N 0.642 123.500 122.820 0.065 0.000 1.933 92 A HA -0.121 4.201 4.320 0.004 0.000 0.218 92 A C 2.515 180.199 177.584 0.166 0.000 1.175 92 A CA 1.033 53.156 52.037 0.144 0.000 0.628 92 A CB -0.634 18.444 19.000 0.130 0.000 0.814 92 A HN 0.140 nan 8.150 nan 0.000 0.444 93 V N -0.350 119.604 119.914 0.068 0.000 2.379 93 V HA -0.187 3.935 4.120 0.004 0.000 0.245 93 V C 3.039 179.006 176.094 -0.211 0.000 1.044 93 V CA 1.759 64.006 62.300 -0.088 0.000 1.036 93 V CB -1.007 30.729 31.823 -0.145 0.000 0.664 93 V HN 0.604 nan 8.190 nan 0.000 0.453 94 A N -1.348 121.393 122.820 -0.131 0.000 1.972 94 A HA -0.292 4.031 4.320 0.004 0.000 0.219 94 A C 2.380 179.898 177.584 -0.110 0.000 1.169 94 A CA 2.121 54.079 52.037 -0.132 0.000 0.635 94 A CB -1.076 17.888 19.000 -0.061 0.000 0.810 94 A HN 0.609 nan 8.150 nan 0.000 0.446 95 c N -1.062 117.502 118.600 -0.060 0.000 2.475 95 c HA 0.258 4.831 4.570 0.004 0.000 0.279 95 c C 3.152 177.152 174.090 -0.149 0.000 1.322 95 c CA 0.880 57.182 56.329 -0.045 0.000 1.734 95 c CB -1.224 41.311 42.510 0.041 0.000 2.005 95 c HN 0.673 nan 8.230 nan 0.000 0.495 96 A N 0.358 123.074 122.820 -0.173 0.000 1.933 96 A HA -0.162 4.160 4.320 0.004 0.000 0.218 96 A C 2.206 179.689 177.584 -0.168 0.000 1.175 96 A CA 1.671 53.578 52.037 -0.216 0.000 0.628 96 A CB -0.547 18.043 19.000 -0.684 0.000 0.814 96 A HN 0.749 nan 8.150 nan 0.000 0.444 97 K N -0.848 119.372 120.400 -0.300 0.000 2.057 97 K HA -0.182 4.140 4.320 0.004 0.000 0.207 97 K C 2.324 178.936 176.600 0.020 0.000 1.049 97 K CA 1.543 57.668 56.287 -0.269 0.000 0.931 97 K CB -0.141 31.977 32.500 -0.637 0.000 0.714 97 K HN 0.367 nan 8.250 nan 0.000 0.440 98 R N 1.411 121.878 120.500 -0.054 0.000 2.081 98 R HA -0.101 4.241 4.340 0.004 0.000 0.235 98 R C 1.899 178.148 176.300 -0.085 0.000 1.131 98 R CA 1.388 57.489 56.100 0.001 0.000 0.960 98 R CB -0.828 29.490 30.300 0.031 0.000 0.856 98 R HN -0.048 nan 8.270 nan 0.000 0.436 99 V N 0.818 120.495 119.914 -0.395 0.000 2.282 99 V HA -0.256 3.866 4.120 0.004 0.000 0.249 99 V C 2.268 178.208 176.094 -0.256 0.000 1.057 99 V CA 1.987 63.848 62.300 -0.732 0.000 1.032 99 V CB -0.701 30.447 31.823 -1.125 0.000 0.645 99 V HN 0.487 nan 8.190 nan 0.000 0.447 100 V N -1.672 118.219 119.914 -0.038 0.000 3.380 100 V HA 0.010 4.133 4.120 0.004 0.000 0.268 100 V C 2.150 178.275 176.094 0.052 0.000 1.168 100 V CA 1.403 63.731 62.300 0.047 0.000 1.156 100 V CB -0.990 30.942 31.823 0.181 0.000 0.785 100 V HN 0.399 nan 8.190 nan 0.000 0.487 101 R N 0.163 120.710 120.500 0.077 0.000 2.276 101 R HA 0.060 4.402 4.340 0.004 0.000 0.203 101 R C 0.289 176.610 176.300 0.035 0.000 1.017 101 R CA 0.406 56.545 56.100 0.065 0.000 1.010 101 R CB 0.015 30.377 30.300 0.104 0.000 0.900 101 R HN 0.562 nan 8.270 nan 0.000 0.469 102 D N -0.343 120.076 120.400 0.032 0.000 2.354 102 D HA 0.055 4.697 4.640 0.004 0.000 0.247 102 D C -1.318 174.975 176.300 -0.011 0.000 1.138 102 D CA -1.918 52.099 54.000 0.028 0.000 0.958 102 D CB 0.824 41.662 40.800 0.063 0.000 1.144 102 D HN -0.098 nan 8.370 nan 0.000 0.458 103 P HA -0.212 nan 4.420 nan 0.000 0.216 103 P C 0.982 178.256 177.300 -0.044 0.000 1.154 103 P CA 1.395 64.478 63.100 -0.028 0.000 0.865 103 P CB 0.359 32.045 31.700 -0.022 0.000 0.789 104 Q N -0.726 119.044 119.800 -0.051 0.000 2.226 104 Q HA 0.007 4.350 4.340 0.004 0.000 0.204 104 Q C 1.484 177.425 176.000 -0.099 0.000 0.975 104 Q CA 0.896 56.660 55.803 -0.064 0.000 0.866 104 Q CB -0.484 28.213 28.738 -0.068 0.000 0.915 104 Q HN 0.307 nan 8.270 nan 0.000 0.440 105 G N 1.092 109.828 108.800 -0.107 0.000 2.574 105 G HA2 -0.383 3.580 3.960 0.004 0.000 0.286 105 G HA3 -0.383 3.580 3.960 0.004 0.000 0.286 105 G C 0.505 175.289 174.900 -0.195 0.000 1.212 105 G CA 0.190 45.203 45.100 -0.146 0.000 0.979 105 G HN 0.363 nan 8.290 nan 0.000 0.557 106 I N 1.619 121.959 120.570 -0.383 0.000 2.567 106 I HA 0.021 4.194 4.170 0.004 0.000 0.257 106 I C 2.660 178.548 176.117 -0.382 0.000 1.184 106 I CA 1.858 62.806 61.300 -0.587 0.000 1.451 106 I CB -0.221 36.965 38.000 -1.358 0.000 1.089 106 I HN 0.488 nan 8.210 nan 0.000 0.441 107 R N 0.259 120.599 120.500 -0.267 0.000 2.293 107 R HA -0.039 4.304 4.340 0.004 0.000 0.219 107 R C 2.232 178.575 176.300 0.072 0.000 1.091 107 R CA 0.816 56.935 56.100 0.033 0.000 1.004 107 R CB -0.446 29.883 30.300 0.049 0.000 0.865 107 R HN 0.454 nan 8.270 nan 0.000 0.469 108 A N 0.612 123.412 122.820 -0.033 0.000 2.024 108 A HA -0.134 4.189 4.320 0.004 0.000 0.220 108 A C 0.373 177.893 177.584 -0.106 0.000 1.164 108 A CA 0.676 52.614 52.037 -0.166 0.000 0.643 108 A CB -0.181 18.553 19.000 -0.442 0.000 0.806 108 A HN 0.295 nan 8.150 nan 0.000 0.451 109 W N -0.025 121.290 121.300 0.024 0.000 2.316 109 W HA 0.379 5.042 4.660 0.004 0.000 0.308 109 W C 0.636 177.240 176.519 0.143 0.000 1.106 109 W CA -0.776 56.627 57.345 0.096 0.000 1.262 109 W CB 1.199 30.728 29.460 0.115 0.000 1.233 109 W HN -0.027 nan 8.180 nan 0.000 0.447 110 V N 3.666 123.760 119.914 0.300 0.000 2.490 110 V HA -0.318 3.805 4.120 0.004 0.000 0.250 110 V C 2.297 178.501 176.094 0.184 0.000 1.061 110 V CA 2.423 64.845 62.300 0.202 0.000 1.064 110 V CB -1.038 30.860 31.823 0.125 0.000 0.670 110 V HN 0.737 nan 8.190 nan 0.000 0.461 111 A N -0.757 122.196 122.820 0.222 0.000 1.940 111 A HA -0.291 4.031 4.320 0.004 0.000 0.219 111 A C 1.939 179.573 177.584 0.084 0.000 1.176 111 A CA 1.960 54.076 52.037 0.132 0.000 0.631 111 A CB -0.880 18.236 19.000 0.193 0.000 0.814 111 A HN 0.749 nan 8.150 nan 0.000 0.446 112 W N 0.672 121.996 121.300 0.040 0.000 2.358 112 W HA -0.185 4.478 4.660 0.004 0.000 0.303 112 W C 2.275 178.765 176.519 -0.049 0.000 1.208 112 W CA 1.992 59.322 57.345 -0.025 0.000 1.274 112 W CB -0.141 29.309 29.460 -0.016 0.000 1.138 112 W HN 0.264 nan 8.180 nan 0.000 0.515 113 R N 0.093 120.616 120.500 0.039 0.000 2.081 113 R HA -0.170 4.172 4.340 0.004 0.000 0.235 113 R C 1.976 178.123 176.300 -0.255 0.000 1.131 113 R CA 1.913 57.932 56.100 -0.134 0.000 0.960 113 R CB -0.697 29.643 30.300 0.067 0.000 0.856 113 R HN 0.180 nan 8.270 nan 0.000 0.436 114 N N 0.115 118.696 118.700 -0.197 0.000 2.171 114 N HA -0.091 4.651 4.740 0.004 0.000 0.184 114 N C 1.349 176.644 175.510 -0.360 0.000 1.021 114 N CA 1.162 54.072 53.050 -0.234 0.000 0.854 114 N CB 0.023 38.395 38.487 -0.191 0.000 0.994 114 N HN 0.197 nan 8.380 nan 0.000 0.426 115 R N -0.799 119.418 120.500 -0.471 0.000 2.335 115 R HA 0.340 4.682 4.340 0.004 0.000 0.210 115 R C 1.136 177.144 176.300 -0.486 0.000 0.892 115 R CA 0.169 55.885 56.100 -0.640 0.000 1.048 115 R CB -0.282 29.255 30.300 -1.272 0.000 1.067 115 R HN 0.264 nan 8.270 nan 0.000 0.524 116 c N 0.093 118.334 118.600 -0.597 0.000 2.544 116 c HA 0.186 4.758 4.570 0.004 0.000 0.475 116 c C 1.217 174.846 174.090 -0.767 0.000 1.360 116 c CA -0.432 55.520 56.329 -0.629 0.000 2.555 116 c CB -0.004 42.024 42.510 -0.804 0.000 3.012 116 c HN 0.415 nan 8.230 nan 0.000 0.552 117 Q N 2.026 121.069 119.800 -1.262 0.000 2.304 117 Q HA -0.045 4.298 4.340 0.004 0.000 0.315 117 Q C 0.033 175.784 176.000 -0.415 0.000 1.075 117 Q CA 1.071 56.275 55.803 -0.997 0.000 0.988 117 Q CB -0.115 28.063 28.738 -0.934 0.000 1.146 117 Q HN 0.653 nan 8.270 nan 0.000 0.383 118 N N 1.338 119.903 118.700 -0.224 0.000 2.753 118 N HA -0.237 4.506 4.740 0.004 0.000 0.251 118 N C -1.022 174.430 175.510 -0.097 0.000 1.097 118 N CA 0.975 53.957 53.050 -0.115 0.000 0.786 118 N CB -0.359 38.068 38.487 -0.101 0.000 1.137 118 N HN 0.559 nan 8.380 nan 0.000 0.566 119 R N 0.106 120.541 120.500 -0.107 0.000 2.856 119 R HA 0.321 4.664 4.340 0.004 0.000 0.258 119 R C -0.637 175.667 176.300 0.006 0.000 1.066 119 R CA -0.855 55.214 56.100 -0.052 0.000 1.045 119 R CB 0.676 30.941 30.300 -0.058 0.000 1.178 119 R HN -0.028 nan 8.270 nan 0.000 0.499 120 D N 1.710 122.128 120.400 0.030 0.000 2.393 120 D HA 0.065 4.707 4.640 0.004 0.000 0.232 120 D C 0.689 177.054 176.300 0.108 0.000 1.192 120 D CA -0.216 53.815 54.000 0.052 0.000 0.882 120 D CB 1.174 41.992 40.800 0.030 0.000 1.038 120 D HN 0.372 nan 8.370 nan 0.000 0.499 121 V N 1.995 122.005 119.914 0.159 0.000 3.596 121 V HA 0.200 4.323 4.120 0.004 0.000 0.289 121 V C 1.994 178.265 176.094 0.294 0.000 1.336 121 V CA -0.092 62.404 62.300 0.328 0.000 1.137 121 V CB -0.457 31.549 31.823 0.304 0.000 0.966 121 V HN 0.305 nan 8.190 nan 0.000 0.428 122 R N 1.958 122.544 120.500 0.144 0.000 2.103 122 R HA -0.265 4.077 4.340 0.004 0.000 0.242 122 R C 2.453 178.792 176.300 0.065 0.000 1.142 122 R CA 2.431 58.591 56.100 0.100 0.000 0.960 122 R CB -0.482 29.851 30.300 0.054 0.000 0.858 122 R HN 0.888 nan 8.270 nan 0.000 0.439 123 Q N -0.348 119.437 119.800 -0.026 0.000 2.197 123 Q HA -0.234 4.109 4.340 0.004 0.000 0.207 123 Q C 1.256 177.169 176.000 -0.146 0.000 0.984 123 Q CA 1.841 57.560 55.803 -0.139 0.000 0.869 123 Q CB -0.553 28.020 28.738 -0.276 0.000 0.906 123 Q HN 0.444 nan 8.270 nan 0.000 0.426 124 Y N 0.994 121.342 120.300 0.081 0.000 2.352 124 Y HA -0.083 4.469 4.550 0.003 0.000 0.292 124 Y C 2.199 178.137 175.900 0.064 0.000 1.136 124 Y CA 1.192 59.349 58.100 0.095 0.000 1.227 124 Y CB 0.227 38.766 38.460 0.132 0.000 0.991 124 Y HN 0.272 nan 8.280 nan 0.000 0.545 125 V N -3.819 116.198 119.914 0.172 0.000 3.477 125 V HA 0.217 4.340 4.120 0.004 0.000 0.297 125 V C 0.301 176.431 176.094 0.060 0.000 1.433 125 V CA -0.401 61.963 62.300 0.106 0.000 1.052 125 V CB -0.109 31.779 31.823 0.109 0.000 0.895 125 V HN -0.060 nan 8.190 nan 0.000 0.438 126 Q N 2.106 121.933 119.800 0.044 0.000 2.263 126 Q HA 0.341 4.683 4.340 0.004 0.000 0.289 126 Q C 1.453 177.463 176.000 0.016 0.000 1.061 126 Q CA 1.421 57.238 55.803 0.023 0.000 0.927 126 Q CB 0.404 29.146 28.738 0.007 0.000 1.154 126 Q HN 1.049 nan 8.270 nan 0.000 0.378 127 G N 2.043 110.853 108.800 0.016 0.000 2.162 127 G HA2 -0.329 3.633 3.960 0.004 0.000 0.260 127 G HA3 -0.329 3.633 3.960 0.004 0.000 0.260 127 G C 0.761 175.668 174.900 0.011 0.000 0.976 127 G CA 0.240 45.346 45.100 0.011 0.000 0.655 127 G HN 0.673 nan 8.290 nan 0.000 0.533 128 c N 0.565 119.174 118.600 0.015 0.000 2.562 128 c HA 0.519 5.092 4.570 0.004 0.000 0.266 128 c C 2.318 176.415 174.090 0.011 0.000 1.382 128 c CA 0.584 56.919 56.329 0.011 0.000 1.742 128 c CB -1.020 41.498 42.510 0.012 0.000 1.812 128 c HN 2.080 nan 8.230 nan 0.000 0.559 129 G N 1.238 110.047 108.800 0.014 0.000 2.198 129 G HA2 -0.146 3.817 3.960 0.004 0.000 0.257 129 G HA3 -0.146 3.817 3.960 0.004 0.000 0.257 129 G C 0.006 174.915 174.900 0.015 0.000 1.042 129 G CA 0.612 45.720 45.100 0.013 0.000 0.791 129 G HN 0.979 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.926 119.914 0.021 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.314 62.300 0.024 0.000 1.235 130 V CB 0.000 31.838 31.823 0.026 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556