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 2gyz_1_A DATA FIRST_RESID 4 DATA SEQUENCE GcRLRSQLVP VRALGLGHRS DELVRFRFcS GScRRARSPH DLSLASLLGA DATA SEQUENCE GALRPPPGSR PVSQPCcRPT RYEAVSFMDV NSTWRTVDRL SATAcGc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.975 3.960 0.025 0.000 0.244 4 G C 0.000 174.895 174.900 -0.008 0.000 0.946 4 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 5 c N 1.467 120.064 118.600 -0.005 0.000 2.517 5 c HA 0.575 5.160 4.570 0.025 0.000 0.403 5 c C 0.925 174.997 174.090 -0.029 0.000 1.467 5 c CA 0.124 56.447 56.329 -0.009 0.000 1.542 5 c CB -1.956 40.551 42.510 -0.005 0.000 2.482 5 c HN 0.966 nan 8.230 nan 0.000 0.610 6 R N 4.179 124.650 120.500 -0.047 0.000 2.716 6 R HA 0.690 5.045 4.340 0.025 0.000 0.271 6 R C -1.605 174.619 176.300 -0.126 0.000 1.028 6 R CA -1.152 54.902 56.100 -0.076 0.000 0.883 6 R CB 0.560 30.817 30.300 -0.072 0.000 1.250 6 R HN 0.454 nan 8.270 nan 0.000 0.465 7 L N 1.698 122.834 121.223 -0.145 0.000 2.367 7 L HA 0.398 4.753 4.340 0.025 0.000 0.275 7 L C -0.607 176.094 176.870 -0.282 0.000 1.129 7 L CA 0.169 54.882 54.840 -0.211 0.000 0.839 7 L CB 0.482 42.442 42.059 -0.164 0.000 1.133 7 L HN 0.521 nan 8.230 nan 0.000 0.453 8 R N 2.993 123.192 120.500 -0.501 0.000 2.711 8 R HA 0.585 4.940 4.340 0.025 0.000 0.284 8 R C -0.980 175.014 176.300 -0.510 0.000 0.968 8 R CA -0.705 55.031 56.100 -0.607 0.000 0.924 8 R CB 1.621 31.233 30.300 -1.148 0.000 1.162 8 R HN 0.593 nan 8.270 nan 0.000 0.465 9 S N 1.720 117.278 115.700 -0.237 0.000 2.775 9 S HA 0.353 4.838 4.470 0.025 0.000 0.277 9 S C -1.083 173.552 174.600 0.059 0.000 1.156 9 S CA -0.599 57.561 58.200 -0.066 0.000 1.081 9 S CB 0.697 63.859 63.200 -0.063 0.000 1.054 9 S HN 0.491 nan 8.310 nan 0.000 0.482 10 Q N 2.860 122.776 119.800 0.192 0.000 2.445 10 Q HA 0.594 4.949 4.340 0.025 0.000 0.281 10 Q C -1.002 175.103 176.000 0.175 0.000 1.101 10 Q CA -1.093 54.826 55.803 0.192 0.000 0.833 10 Q CB 1.928 30.821 28.738 0.257 0.000 1.416 10 Q HN 0.607 nan 8.270 nan 0.000 0.451 11 L N 1.575 122.870 121.223 0.121 0.000 2.292 11 L HA 0.597 4.952 4.340 0.025 0.000 0.284 11 L C -0.358 176.555 176.870 0.072 0.000 1.065 11 L CA -0.757 54.140 54.840 0.095 0.000 0.806 11 L CB 1.192 43.289 42.059 0.064 0.000 1.175 11 L HN 0.409 nan 8.230 nan 0.000 0.431 12 V N 1.282 121.229 119.914 0.055 0.000 3.049 12 V HA 0.680 4.815 4.120 0.025 0.000 0.309 12 V C -2.793 173.276 176.094 -0.042 0.000 1.148 12 V CA -2.440 59.859 62.300 -0.003 0.000 0.990 12 V CB 1.969 33.772 31.823 -0.034 0.000 1.039 12 V HN 0.464 nan 8.190 nan 0.000 0.430 13 P HA 0.254 nan 4.420 nan 0.000 0.276 13 P C 0.964 178.167 177.300 -0.162 0.000 1.230 13 P CA 0.171 63.209 63.100 -0.104 0.000 0.776 13 P CB 1.435 33.082 31.700 -0.088 0.000 0.888 14 V N 3.336 123.103 119.914 -0.246 0.000 2.626 14 V HA -0.209 3.926 4.120 0.025 0.000 0.252 14 V C 2.151 178.095 176.094 -0.250 0.000 1.067 14 V CA 1.686 63.762 62.300 -0.374 0.000 1.081 14 V CB -1.161 30.134 31.823 -0.880 0.000 0.686 14 V HN 0.484 nan 8.190 nan 0.000 0.468 15 R N 1.028 121.421 120.500 -0.180 0.000 2.120 15 R HA -0.022 4.333 4.340 0.025 0.000 0.234 15 R C 2.041 178.278 176.300 -0.105 0.000 1.123 15 R CA 1.676 57.710 56.100 -0.111 0.000 0.975 15 R CB -0.616 29.632 30.300 -0.088 0.000 0.866 15 R HN 0.600 nan 8.270 nan 0.000 0.446 16 A N 0.512 123.256 122.820 -0.127 0.000 2.235 16 A HA 0.072 4.408 4.320 0.025 0.000 0.208 16 A C 1.839 179.321 177.584 -0.170 0.000 1.172 16 A CA 0.306 52.262 52.037 -0.135 0.000 0.786 16 A CB -0.210 18.707 19.000 -0.138 0.000 0.804 16 A HN 0.347 nan 8.150 nan 0.000 0.479 17 L N -1.485 119.642 121.223 -0.161 0.000 2.376 17 L HA 0.072 4.427 4.340 0.025 0.000 0.219 17 L C 1.853 178.673 176.870 -0.083 0.000 1.133 17 L CA 0.832 55.578 54.840 -0.157 0.000 0.816 17 L CB -0.208 41.794 42.059 -0.094 0.000 0.933 17 L HN 0.573 nan 8.230 nan 0.000 0.449 18 G N -0.142 108.623 108.800 -0.059 0.000 2.141 18 G HA2 -0.269 3.707 3.960 0.025 0.000 0.231 18 G HA3 -0.269 3.707 3.960 0.025 0.000 0.231 18 G C 0.508 175.395 174.900 -0.021 0.000 0.984 18 G CA 0.102 45.175 45.100 -0.045 0.000 0.660 18 G HN 0.302 nan 8.290 nan 0.000 0.525 19 L N -0.147 121.087 121.223 0.018 0.000 2.857 19 L HA 0.498 4.853 4.340 0.025 0.000 0.249 19 L C 1.977 178.711 176.870 -0.228 0.000 1.172 19 L CA 0.669 55.490 54.840 -0.031 0.000 0.980 19 L CB 0.460 42.595 42.059 0.126 0.000 1.299 19 L HN 0.927 nan 8.230 nan 0.000 0.535 20 G N -0.751 107.955 108.800 -0.157 0.000 2.175 20 G HA2 -0.268 3.708 3.960 0.025 0.000 0.244 20 G HA3 -0.268 3.708 3.960 0.025 0.000 0.244 20 G C 0.096 174.879 174.900 -0.194 0.000 0.982 20 G CA -0.054 44.939 45.100 -0.178 0.000 0.641 20 G HN 0.482 nan 8.290 nan 0.000 0.527 21 H N -0.114 118.944 119.070 -0.020 0.000 2.603 21 H HA 0.762 5.333 4.556 0.024 0.000 0.370 21 H C 0.863 176.140 175.328 -0.084 0.000 1.225 21 H CA 0.179 56.223 56.048 -0.007 0.000 1.410 21 H CB 0.552 30.335 29.762 0.035 0.000 1.495 21 H HN 0.326 nan 8.280 nan 0.000 0.602 22 R N 0.534 121.083 120.500 0.081 0.000 2.564 22 R HA 0.540 4.895 4.340 0.025 0.000 0.284 22 R C -1.312 174.975 176.300 -0.020 0.000 1.031 22 R CA -0.672 55.419 56.100 -0.015 0.000 0.904 22 R CB 2.289 32.594 30.300 0.009 0.000 1.199 22 R HN 0.627 nan 8.270 nan 0.000 0.443 23 S N 0.391 116.031 115.700 -0.099 0.000 2.537 23 S HA 0.218 4.703 4.470 0.025 0.000 0.270 23 S C -0.601 173.974 174.600 -0.041 0.000 1.142 23 S CA -0.741 57.430 58.200 -0.048 0.000 0.870 23 S CB 1.446 64.570 63.200 -0.127 0.000 1.112 23 S HN 0.606 nan 8.310 nan 0.000 0.466 24 D N 1.785 122.190 120.400 0.009 0.000 2.355 24 D HA 0.105 4.760 4.640 0.025 0.000 0.218 24 D C -0.118 176.190 176.300 0.013 0.000 1.004 24 D CA 0.558 54.563 54.000 0.008 0.000 0.880 24 D CB 0.290 41.103 40.800 0.023 0.000 0.911 24 D HN 0.615 nan 8.370 nan 0.000 0.528 25 E N 0.918 121.132 120.200 0.024 0.000 2.227 25 E HA 0.316 4.682 4.350 0.025 0.000 0.282 25 E C 0.170 176.772 176.600 0.004 0.000 1.015 25 E CA -0.463 55.961 56.400 0.040 0.000 0.823 25 E CB 2.015 31.773 29.700 0.097 0.000 1.081 25 E HN 0.038 nan 8.360 nan 0.000 0.396 26 L N 2.359 123.590 121.223 0.013 0.000 2.473 26 L HA 0.219 4.575 4.340 0.025 0.000 0.268 26 L C 0.231 177.125 176.870 0.039 0.000 1.215 26 L CA -0.456 54.389 54.840 0.008 0.000 0.823 26 L CB 0.349 42.420 42.059 0.020 0.000 1.099 26 L HN 0.357 nan 8.230 nan 0.000 0.483 27 V N -0.759 119.181 119.914 0.043 0.000 2.823 27 V HA 0.575 4.711 4.120 0.025 0.000 0.312 27 V C -0.366 175.805 176.094 0.128 0.000 1.072 27 V CA -1.177 61.182 62.300 0.097 0.000 0.937 27 V CB 1.864 33.755 31.823 0.112 0.000 1.013 27 V HN 0.626 nan 8.190 nan 0.000 0.430 28 R N 2.854 123.437 120.500 0.138 0.000 2.389 28 R HA 0.473 4.829 4.340 0.025 0.000 0.295 28 R C -1.174 175.259 176.300 0.223 0.000 1.075 28 R CA -0.050 56.139 56.100 0.149 0.000 1.005 28 R CB 0.932 31.289 30.300 0.095 0.000 0.987 28 R HN 0.858 nan 8.270 nan 0.000 0.452 29 F N 2.691 122.702 119.950 0.101 0.000 2.507 29 F HA 0.429 4.967 4.527 0.019 0.000 0.325 29 F C -0.290 175.629 175.800 0.198 0.000 1.116 29 F CA -0.786 57.296 58.000 0.136 0.000 0.930 29 F CB 1.356 40.431 39.000 0.126 0.000 1.146 29 F HN 0.298 nan 8.300 nan 0.000 0.447 30 R N 6.014 126.281 120.500 -0.389 0.000 2.711 30 R HA 0.712 5.068 4.340 0.025 0.000 0.284 30 R C -1.556 174.607 176.300 -0.230 0.000 0.968 30 R CA -0.820 55.152 56.100 -0.213 0.000 0.924 30 R CB 2.219 32.398 30.300 -0.201 0.000 1.162 30 R HN 0.685 nan 8.270 nan 0.000 0.465 31 F N -1.865 117.999 119.950 -0.144 0.000 2.745 31 F HA 0.632 5.169 4.527 0.017 0.000 0.316 31 F C -1.376 174.414 175.800 -0.017 0.000 1.155 31 F CA -1.278 56.690 58.000 -0.053 0.000 0.937 31 F CB 0.978 40.052 39.000 0.123 0.000 1.361 31 F HN 0.313 nan 8.300 nan 0.000 0.472 32 c N 1.980 120.688 118.600 0.181 0.000 2.382 32 c HA 0.904 5.490 4.570 0.025 0.000 0.327 32 c C -0.295 173.897 174.090 0.170 0.000 1.250 32 c CA -0.158 56.197 56.329 0.045 0.000 1.707 32 c CB 0.570 43.101 42.510 0.035 0.000 2.272 32 c HN 0.988 nan 8.230 nan 0.000 0.506 33 S N 1.859 117.601 115.700 0.071 0.000 2.565 33 S HA 0.954 5.440 4.470 0.025 0.000 0.269 33 S C -0.681 173.949 174.600 0.049 0.000 1.153 33 S CA 0.200 58.471 58.200 0.118 0.000 0.835 33 S CB 1.520 64.859 63.200 0.231 0.000 1.122 33 S HN 2.404 nan 8.310 nan 0.000 0.462 34 G N 0.531 109.364 108.800 0.054 0.000 2.354 34 G HA2 0.331 4.306 3.960 0.025 0.000 0.582 34 G HA3 0.331 4.306 3.960 0.025 0.000 0.582 34 G C -0.553 174.363 174.900 0.027 0.000 1.316 34 G CA -0.297 44.822 45.100 0.031 0.000 0.995 34 G HN 1.598 nan 8.290 nan 0.000 0.573 35 S N -1.711 114.000 115.700 0.018 0.000 2.565 35 S HA 0.441 4.926 4.470 0.025 0.000 0.276 35 S C 0.835 175.443 174.600 0.012 0.000 1.326 35 S CA 0.255 58.465 58.200 0.016 0.000 1.045 35 S CB 0.398 63.605 63.200 0.012 0.000 0.918 35 S HN 1.234 nan 8.310 nan 0.000 0.505 36 c N 4.939 123.548 118.600 0.014 0.000 2.742 36 c HA 0.298 4.883 4.570 0.025 0.000 0.283 36 c C 1.919 176.015 174.090 0.011 0.000 1.451 36 c CA -0.727 55.609 56.329 0.012 0.000 1.785 36 c CB -1.713 40.806 42.510 0.016 0.000 2.664 36 c HN 0.981 nan 8.230 nan 0.000 0.544 37 R N 0.908 121.413 120.500 0.009 0.000 2.236 37 R HA 0.067 4.423 4.340 0.025 0.000 0.208 37 R C 1.599 177.902 176.300 0.005 0.000 1.036 37 R CA 0.786 56.890 56.100 0.007 0.000 1.001 37 R CB -0.273 30.030 30.300 0.006 0.000 0.896 37 R HN 0.427 nan 8.270 nan 0.000 0.464 38 R N 0.630 121.132 120.500 0.005 0.000 2.323 38 R HA 0.134 4.490 4.340 0.025 0.000 0.198 38 R C 0.792 177.094 176.300 0.005 0.000 0.988 38 R CA 0.728 56.830 56.100 0.003 0.000 1.041 38 R CB 0.455 30.756 30.300 0.002 0.000 0.926 38 R HN 0.267 nan 8.270 nan 0.000 0.476 39 A N 1.095 123.919 122.820 0.007 0.000 2.630 39 A HA 0.188 4.523 4.320 0.025 0.000 0.290 39 A C 0.045 177.639 177.584 0.015 0.000 1.267 39 A CA -0.465 51.578 52.037 0.010 0.000 0.950 39 A CB 0.163 19.169 19.000 0.009 0.000 1.144 39 A HN 0.052 nan 8.150 nan 0.000 0.527 40 R N 1.449 121.958 120.500 0.014 0.000 2.537 40 R HA 0.240 4.596 4.340 0.025 0.000 0.280 40 R C 0.595 176.909 176.300 0.024 0.000 1.058 40 R CA 0.501 56.612 56.100 0.018 0.000 1.057 40 R CB 0.703 31.008 30.300 0.008 0.000 0.973 40 R HN 0.594 nan 8.270 nan 0.000 0.438 41 S N 3.053 118.777 115.700 0.040 0.000 2.624 41 S HA 0.168 4.653 4.470 0.025 0.000 0.263 41 S C -1.744 172.886 174.600 0.049 0.000 1.287 41 S CA -1.297 56.932 58.200 0.050 0.000 0.990 41 S CB 1.184 64.430 63.200 0.076 0.000 0.950 41 S HN 0.301 nan 8.310 nan 0.000 0.561 42 P HA -0.209 nan 4.420 nan 0.000 0.216 42 P C 1.504 178.839 177.300 0.057 0.000 1.153 42 P CA 1.589 64.716 63.100 0.044 0.000 0.858 42 P CB -0.252 31.475 31.700 0.045 0.000 0.789 43 H N 0.081 119.153 119.070 0.004 0.000 2.319 43 H HA -0.147 4.422 4.556 0.021 0.000 0.299 43 H C 1.291 176.622 175.328 0.005 0.000 1.092 43 H CA 1.933 57.983 56.048 0.004 0.000 1.302 43 H CB -0.414 29.351 29.762 0.005 0.000 1.373 43 H HN 0.003 nan 8.280 nan 0.000 0.497 44 D N 0.818 121.197 120.400 -0.035 0.000 2.123 44 D HA -0.146 4.509 4.640 0.025 0.000 0.196 44 D C 2.668 178.905 176.300 -0.106 0.000 0.992 44 D CA 0.921 54.870 54.000 -0.086 0.000 0.833 44 D CB -0.413 40.397 40.800 0.017 0.000 0.954 44 D HN 0.385 nan 8.370 nan 0.000 0.455 45 L N 0.503 121.690 121.223 -0.059 0.000 2.017 45 L HA -0.160 4.195 4.340 0.025 0.000 0.208 45 L C 2.563 179.390 176.870 -0.071 0.000 1.073 45 L CA 1.032 55.843 54.840 -0.048 0.000 0.745 45 L CB -0.357 41.689 42.059 -0.021 0.000 0.894 45 L HN -0.069 nan 8.230 nan 0.000 0.432 46 S N -0.115 115.531 115.700 -0.090 0.000 2.368 46 S HA -0.169 4.316 4.470 0.025 0.000 0.225 46 S C 1.831 176.350 174.600 -0.134 0.000 1.030 46 S CA 1.276 59.421 58.200 -0.093 0.000 0.999 46 S CB -0.354 62.804 63.200 -0.071 0.000 0.844 46 S HN 0.254 nan 8.310 nan 0.000 0.459 47 L N 2.118 123.193 121.223 -0.246 0.000 2.012 47 L HA -0.030 4.325 4.340 0.025 0.000 0.210 47 L C 2.330 179.132 176.870 -0.114 0.000 1.073 47 L CA 2.055 56.762 54.840 -0.221 0.000 0.748 47 L CB -1.150 40.703 42.059 -0.343 0.000 0.891 47 L HN 0.240 nan 8.230 nan 0.000 0.431 48 A N -1.626 121.136 122.820 -0.096 0.000 1.933 48 A HA -0.219 4.116 4.320 0.025 0.000 0.218 48 A C 2.530 180.088 177.584 -0.042 0.000 1.175 48 A CA 1.922 53.927 52.037 -0.054 0.000 0.628 48 A CB -1.099 17.876 19.000 -0.042 0.000 0.814 48 A HN 0.568 nan 8.150 nan 0.000 0.444 49 S N -0.470 115.202 115.700 -0.046 0.000 2.355 49 S HA -0.094 4.391 4.470 0.025 0.000 0.222 49 S C 1.959 176.541 174.600 -0.029 0.000 1.031 49 S CA 1.376 59.556 58.200 -0.032 0.000 0.993 49 S CB -0.500 62.682 63.200 -0.030 0.000 0.859 49 S HN 0.488 nan 8.310 nan 0.000 0.453 50 L N 1.027 122.228 121.223 -0.037 0.000 2.012 50 L HA -0.134 4.221 4.340 0.025 0.000 0.210 50 L C 2.520 179.377 176.870 -0.022 0.000 1.073 50 L CA 1.335 56.158 54.840 -0.029 0.000 0.748 50 L CB -0.622 41.416 42.059 -0.034 0.000 0.891 50 L HN 0.353 nan 8.230 nan 0.000 0.431 51 L N -0.574 120.633 121.223 -0.026 0.000 1.994 51 L HA -0.156 4.199 4.340 0.025 0.000 0.208 51 L C 2.692 179.554 176.870 -0.014 0.000 1.071 51 L CA 1.532 56.361 54.840 -0.018 0.000 0.745 51 L CB -1.276 40.771 42.059 -0.020 0.000 0.892 51 L HN 0.338 nan 8.230 nan 0.000 0.431 52 G N -0.547 108.243 108.800 -0.015 0.000 2.462 52 G HA2 -0.217 3.758 3.960 0.025 0.000 0.220 52 G HA3 -0.217 3.758 3.960 0.025 0.000 0.220 52 G C 1.507 176.402 174.900 -0.009 0.000 1.121 52 G CA 0.775 45.868 45.100 -0.012 0.000 0.758 52 G HN 0.488 nan 8.290 nan 0.000 0.559 53 A N -0.252 122.561 122.820 -0.011 0.000 2.275 53 A HA 0.484 4.820 4.320 0.025 0.000 0.212 53 A C 2.011 179.591 177.584 -0.006 0.000 1.201 53 A CA 1.157 53.190 52.037 -0.008 0.000 0.843 53 A CB -0.440 18.555 19.000 -0.009 0.000 0.873 53 A HN 1.513 nan 8.150 nan 0.000 0.492 54 G N -1.375 107.421 108.800 -0.007 0.000 2.258 54 G HA2 -0.140 3.835 3.960 0.025 0.000 0.274 54 G HA3 -0.140 3.835 3.960 0.025 0.000 0.274 54 G C 0.929 175.827 174.900 -0.004 0.000 1.021 54 G CA 0.635 45.732 45.100 -0.005 0.000 0.798 54 G HN 1.430 nan 8.290 nan 0.000 0.507 55 A N -1.108 121.708 122.820 -0.006 0.000 2.208 55 A HA 0.623 4.958 4.320 0.025 0.000 0.209 55 A C 1.053 178.635 177.584 -0.003 0.000 1.161 55 A CA 0.698 52.733 52.037 -0.005 0.000 0.782 55 A CB 0.165 19.161 19.000 -0.006 0.000 0.816 55 A HN 0.694 nan 8.150 nan 0.000 0.477 56 L N 0.485 121.705 121.223 -0.004 0.000 2.346 56 L HA 0.488 4.843 4.340 0.025 0.000 0.276 56 L C -0.100 176.770 176.870 0.001 0.000 1.006 56 L CA -1.149 53.691 54.840 -0.001 0.000 0.817 56 L CB 1.362 43.420 42.059 -0.002 0.000 1.272 56 L HN 0.010 nan 8.230 nan 0.000 0.421 57 R N 2.388 122.889 120.500 0.003 0.000 2.438 57 R HA 0.350 4.705 4.340 0.025 0.000 0.287 57 R C -2.263 174.040 176.300 0.005 0.000 1.077 57 R CA -2.234 53.868 56.100 0.003 0.000 1.034 57 R CB 0.031 30.334 30.300 0.003 0.000 0.993 57 R HN 0.275 nan 8.270 nan 0.000 0.459 58 P HA 0.104 nan 4.420 nan 0.000 0.264 58 P C -2.061 175.243 177.300 0.007 0.000 1.193 58 P CA -0.674 62.429 63.100 0.005 0.000 0.763 58 P CB 0.012 31.715 31.700 0.004 0.000 0.810 59 P HA 0.228 nan 4.420 nan 0.000 0.274 59 P C -2.441 174.864 177.300 0.008 0.000 1.256 59 P CA -1.360 61.745 63.100 0.010 0.000 0.795 59 P CB -0.698 31.009 31.700 0.013 0.000 1.038 60 P HA 0.181 nan 4.420 nan 0.000 0.271 60 P C 0.667 177.971 177.300 0.007 0.000 1.220 60 P CA 0.761 63.864 63.100 0.006 0.000 0.768 60 P CB 0.076 31.779 31.700 0.006 0.000 0.848 61 G N 2.986 111.790 108.800 0.006 0.000 2.488 61 G HA2 -0.186 3.789 3.960 0.025 0.000 0.237 61 G HA3 -0.186 3.789 3.960 0.025 0.000 0.237 61 G C -0.177 174.728 174.900 0.007 0.000 1.209 61 G CA -0.024 45.079 45.100 0.006 0.000 0.929 61 G HN 0.906 nan 8.290 nan 0.000 0.578 62 S N 0.211 115.916 115.700 0.009 0.000 2.580 62 S HA 0.566 5.052 4.470 0.025 0.000 0.274 62 S C 0.532 175.139 174.600 0.012 0.000 1.329 62 S CA 0.502 58.708 58.200 0.010 0.000 1.036 62 S CB 1.605 64.811 63.200 0.011 0.000 0.919 62 S HN 0.919 nan 8.310 nan 0.000 0.515 63 R N 1.866 122.373 120.500 0.011 0.000 2.698 63 R HA 0.223 4.578 4.340 0.025 0.000 0.266 63 R C -2.052 174.258 176.300 0.016 0.000 1.026 63 R CA -1.077 55.030 56.100 0.011 0.000 1.102 63 R CB -0.087 30.219 30.300 0.009 0.000 0.978 63 R HN 0.547 nan 8.270 nan 0.000 0.436 64 P HA 0.008 nan 4.420 nan 0.000 0.271 64 P C -0.858 176.455 177.300 0.022 0.000 1.218 64 P CA -0.303 62.812 63.100 0.026 0.000 0.780 64 P CB 0.751 32.468 31.700 0.028 0.000 0.901 65 V N -0.166 119.765 119.914 0.030 0.000 2.607 65 V HA 0.382 4.517 4.120 0.025 0.000 0.289 65 V C 0.887 176.996 176.094 0.025 0.000 1.053 65 V CA 0.036 62.351 62.300 0.026 0.000 0.996 65 V CB 0.836 32.677 31.823 0.030 0.000 0.995 65 V HN 0.637 nan 8.190 nan 0.000 0.476 66 S N 2.470 118.176 115.700 0.010 0.000 2.574 66 S HA 0.372 4.858 4.470 0.025 0.000 0.242 66 S C 0.194 174.797 174.600 0.004 0.000 0.982 66 S CA -0.129 58.067 58.200 -0.007 0.000 0.977 66 S CB -0.663 62.519 63.200 -0.030 0.000 0.814 66 S HN 1.177 nan 8.310 nan 0.000 0.464 67 Q N -1.055 118.757 119.800 0.021 0.000 2.534 67 Q HA 0.637 4.992 4.340 0.025 0.000 0.290 67 Q C -3.470 172.549 176.000 0.033 0.000 0.991 67 Q CA -2.304 53.514 55.803 0.024 0.000 0.783 67 Q CB 0.111 28.859 28.738 0.016 0.000 1.470 67 Q HN -0.033 nan 8.270 nan 0.000 0.406 68 P HA 0.053 nan 4.420 nan 0.000 0.269 68 P C -0.731 176.587 177.300 0.030 0.000 1.217 68 P CA -0.136 62.983 63.100 0.032 0.000 0.783 68 P CB 0.436 32.152 31.700 0.026 0.000 0.898 69 C N 1.339 120.659 119.300 0.034 0.000 2.405 69 C HA 0.261 4.736 4.460 0.025 0.000 0.365 69 C C 0.953 175.964 174.990 0.035 0.000 1.233 69 C CA -0.461 58.579 59.018 0.037 0.000 2.230 69 C CB 0.484 28.249 27.740 0.043 0.000 2.443 69 C HN 0.641 nan 8.230 nan 0.000 0.556 70 c N 5.861 124.484 118.600 0.039 0.000 2.442 70 c HA 0.499 5.084 4.570 0.025 0.000 0.362 70 c C 0.084 174.203 174.090 0.048 0.000 1.242 70 c CA -0.005 56.344 56.329 0.034 0.000 1.741 70 c CB -1.673 40.858 42.510 0.036 0.000 2.378 70 c HN 0.838 nan 8.230 nan 0.000 0.549 71 R N 5.735 126.254 120.500 0.032 0.000 2.795 71 R HA 0.577 4.932 4.340 0.025 0.000 0.275 71 R C -2.851 173.450 176.300 0.001 0.000 0.981 71 R CA -2.052 54.075 56.100 0.044 0.000 0.917 71 R CB 1.669 32.000 30.300 0.052 0.000 1.202 71 R HN 0.440 nan 8.270 nan 0.000 0.469 72 P HA 0.122 nan 4.420 nan 0.000 0.275 72 P C 0.482 177.653 177.300 -0.215 0.000 1.228 72 P CA -0.014 62.991 63.100 -0.158 0.000 0.786 72 P CB 0.593 32.148 31.700 -0.241 0.000 0.927 73 T N -1.232 113.150 114.554 -0.286 0.000 3.010 73 T HA 0.276 4.642 4.350 0.025 0.000 0.257 73 T C 0.524 175.038 174.700 -0.311 0.000 1.020 73 T CA -0.154 61.817 62.100 -0.215 0.000 0.938 73 T CB 0.393 69.190 68.868 -0.118 0.000 1.049 73 T HN 0.426 nan 8.240 nan 0.000 0.522 74 R N -0.449 119.701 120.500 -0.584 0.000 2.629 74 R HA 0.567 4.922 4.340 0.025 0.000 0.266 74 R C -2.206 173.693 176.300 -0.668 0.000 1.051 74 R CA -0.708 55.120 56.100 -0.452 0.000 0.895 74 R CB 1.497 31.672 30.300 -0.208 0.000 1.246 74 R HN 0.211 nan 8.270 nan 0.000 0.459 75 Y N 0.369 120.659 120.300 -0.017 0.000 2.581 75 Y HA 0.389 4.951 4.550 0.020 0.000 0.345 75 Y C -0.370 175.519 175.900 -0.018 0.000 1.036 75 Y CA -0.774 57.312 58.100 -0.024 0.000 1.042 75 Y CB 2.248 40.703 38.460 -0.009 0.000 1.289 75 Y HN 0.657 nan 8.280 nan 0.000 0.471 76 E N 0.786 121.075 120.200 0.149 0.000 2.433 76 E HA 0.890 5.255 4.350 0.025 0.000 0.273 76 E C -1.465 175.185 176.600 0.084 0.000 0.950 76 E CA -1.442 55.013 56.400 0.090 0.000 0.796 76 E CB 2.111 31.840 29.700 0.048 0.000 1.330 76 E HN 0.687 nan 8.360 nan 0.000 0.455 77 A N 0.906 123.767 122.820 0.068 0.000 2.332 77 A HA 0.490 4.825 4.320 0.025 0.000 0.258 77 A C -0.379 177.242 177.584 0.062 0.000 1.087 77 A CA -0.581 51.488 52.037 0.053 0.000 0.802 77 A CB 0.839 19.859 19.000 0.034 0.000 1.042 77 A HN 0.332 nan 8.150 nan 0.000 0.489 78 V N 1.473 121.423 119.914 0.061 0.000 2.417 78 V HA 0.510 4.646 4.120 0.025 0.000 0.291 78 V C 0.078 176.179 176.094 0.012 0.000 1.024 78 V CA -0.182 62.182 62.300 0.106 0.000 0.861 78 V CB 1.597 33.539 31.823 0.199 0.000 0.985 78 V HN 0.916 nan 8.190 nan 0.000 0.436 79 S N 4.975 120.691 115.700 0.027 0.000 2.536 79 S HA 0.962 5.447 4.470 0.025 0.000 0.298 79 S C -0.889 173.700 174.600 -0.018 0.000 1.083 79 S CA -0.505 57.566 58.200 -0.215 0.000 0.995 79 S CB 1.658 64.900 63.200 0.069 0.000 1.058 79 S HN 0.672 nan 8.310 nan 0.000 0.488 80 F N -1.134 118.691 119.950 -0.208 0.000 2.770 80 F HA 0.566 5.108 4.527 0.025 0.000 0.313 80 F C -1.421 174.344 175.800 -0.059 0.000 1.154 80 F CA -1.400 56.556 58.000 -0.073 0.000 0.923 80 F CB 0.728 39.678 39.000 -0.084 0.000 1.301 80 F HN 0.204 nan 8.300 nan 0.000 0.449 81 M N 3.202 122.955 119.600 0.255 0.000 2.105 81 M HA 0.230 4.725 4.480 0.025 0.000 0.350 81 M C -0.434 176.038 176.300 0.287 0.000 1.308 81 M CA -0.320 55.104 55.300 0.207 0.000 1.108 81 M CB 0.314 33.022 32.600 0.180 0.000 1.622 81 M HN 0.810 nan 8.290 nan 0.000 0.468 82 D N 2.816 123.368 120.400 0.254 0.000 2.414 82 D HA 0.136 4.791 4.640 0.025 0.000 0.251 82 D C 1.170 177.562 176.300 0.153 0.000 1.252 82 D CA -0.602 53.563 54.000 0.276 0.000 0.999 82 D CB 0.556 41.525 40.800 0.282 0.000 1.093 82 D HN 0.396 nan 8.370 nan 0.000 0.515 83 V N -1.999 117.983 119.914 0.114 0.000 2.720 83 V HA -0.156 3.979 4.120 0.025 0.000 0.256 83 V C 1.479 177.613 176.094 0.066 0.000 1.082 83 V CA 1.822 64.165 62.300 0.073 0.000 1.101 83 V CB -1.285 30.567 31.823 0.049 0.000 0.693 83 V HN 0.579 nan 8.190 nan 0.000 0.479 84 N N 1.285 120.029 118.700 0.074 0.000 2.362 84 N HA -0.016 4.740 4.740 0.025 0.000 0.204 84 N C 0.777 176.328 175.510 0.069 0.000 1.166 84 N CA 0.652 53.740 53.050 0.063 0.000 0.831 84 N CB -0.787 37.735 38.487 0.059 0.000 1.008 84 N HN 0.794 nan 8.380 nan 0.000 0.472 85 S N -2.169 113.579 115.700 0.081 0.000 3.425 85 S HA -0.215 4.270 4.470 0.025 0.000 0.377 85 S C -0.054 174.605 174.600 0.098 0.000 0.989 85 S CA 0.862 59.116 58.200 0.089 0.000 1.183 85 S CB -2.815 60.428 63.200 0.072 0.000 0.908 85 S HN 0.328 nan 8.310 nan 0.000 0.472 86 T N 1.347 115.963 114.554 0.102 0.000 2.794 86 T HA 0.434 4.799 4.350 0.025 0.000 0.280 86 T C -0.123 174.649 174.700 0.120 0.000 0.987 86 T CA -0.614 61.553 62.100 0.111 0.000 0.993 86 T CB 0.628 69.545 68.868 0.081 0.000 0.939 86 T HN 0.534 nan 8.240 nan 0.000 0.449 87 W N 4.790 126.061 121.300 -0.048 0.000 2.251 87 W HA 0.360 5.036 4.660 0.026 0.000 0.327 87 W C -0.232 176.170 176.519 -0.195 0.000 1.361 87 W CA -0.219 57.056 57.345 -0.116 0.000 1.234 87 W CB 0.448 29.854 29.460 -0.090 0.000 1.212 87 W HN 0.317 nan 8.180 nan 0.000 0.557 88 R N 4.019 123.812 120.500 -1.178 0.000 2.744 88 R HA 0.482 4.838 4.340 0.025 0.000 0.279 88 R C -1.009 174.184 176.300 -1.846 0.000 0.977 88 R CA -1.013 54.293 56.100 -1.323 0.000 0.906 88 R CB 1.632 31.282 30.300 -1.083 0.000 1.197 88 R HN 0.461 nan 8.270 nan 0.000 0.463 89 T N 0.616 114.381 114.554 -1.316 0.000 2.916 89 T HA 0.537 4.902 4.350 0.025 0.000 0.298 89 T C -1.310 173.133 174.700 -0.429 0.000 1.031 89 T CA -0.461 61.118 62.100 -0.868 0.000 0.993 89 T CB 1.171 69.621 68.868 -0.696 0.000 1.045 89 T HN 0.147 nan 8.240 nan 0.000 0.454 90 V N 5.097 124.857 119.914 -0.257 0.000 2.407 90 V HA 0.384 4.519 4.120 0.025 0.000 0.291 90 V C -0.392 175.685 176.094 -0.027 0.000 1.018 90 V CA -1.051 61.193 62.300 -0.094 0.000 0.842 90 V CB 1.596 33.401 31.823 -0.030 0.000 0.996 90 V HN 0.869 nan 8.190 nan 0.000 0.426 91 D N 3.956 124.347 120.400 -0.015 0.000 2.443 91 D HA 0.233 4.888 4.640 0.025 0.000 0.239 91 D C 0.994 177.296 176.300 0.004 0.000 1.136 91 D CA 0.176 54.178 54.000 0.003 0.000 0.879 91 D CB 0.304 41.105 40.800 0.001 0.000 1.195 91 D HN 0.518 nan 8.370 nan 0.000 0.443 92 R N 0.403 120.916 120.500 0.022 0.000 3.863 92 R HA -0.206 4.149 4.340 0.025 0.000 0.313 92 R C 0.950 177.227 176.300 -0.039 0.000 1.202 92 R CA 0.165 56.259 56.100 -0.010 0.000 0.852 92 R CB -1.664 28.554 30.300 -0.136 0.000 1.292 92 R HN 0.501 nan 8.270 nan 0.000 0.519 93 L N -1.052 120.207 121.223 0.062 0.000 2.209 93 L HA 0.067 4.423 4.340 0.025 0.000 0.207 93 L C 1.092 178.045 176.870 0.138 0.000 1.094 93 L CA 0.829 55.755 54.840 0.143 0.000 0.790 93 L CB 0.174 42.367 42.059 0.224 0.000 0.932 93 L HN 0.112 nan 8.230 nan 0.000 0.447 94 S N -0.301 115.422 115.700 0.038 0.000 2.472 94 S HA 0.658 5.143 4.470 0.025 0.000 0.303 94 S C -0.125 174.441 174.600 -0.058 0.000 1.099 94 S CA -0.839 57.224 58.200 -0.230 0.000 1.077 94 S CB 1.502 64.578 63.200 -0.206 0.000 1.031 94 S HN 0.173 nan 8.310 nan 0.000 0.487 95 A N 2.751 125.474 122.820 -0.161 0.000 2.462 95 A HA 0.480 4.815 4.320 0.025 0.000 0.243 95 A C 1.172 178.654 177.584 -0.170 0.000 1.076 95 A CA 0.298 52.239 52.037 -0.160 0.000 0.773 95 A CB -0.039 18.866 19.000 -0.157 0.000 1.010 95 A HN 1.101 nan 8.150 nan 0.000 0.493 96 T N -1.946 112.492 114.554 -0.194 0.000 3.111 96 T HA 0.604 4.970 4.350 0.025 0.000 0.284 96 T C 0.032 174.646 174.700 -0.144 0.000 0.983 96 T CA 0.586 62.603 62.100 -0.139 0.000 0.900 96 T CB -0.243 68.570 68.868 -0.093 0.000 1.132 96 T HN 2.032 nan 8.240 nan 0.000 0.531 97 A N -0.073 122.636 122.820 -0.184 0.000 2.594 97 A HA 0.657 4.993 4.320 0.025 0.000 0.296 97 A C -1.119 176.369 177.584 -0.160 0.000 1.056 97 A CA -0.877 51.070 52.037 -0.150 0.000 0.693 97 A CB 0.800 19.721 19.000 -0.131 0.000 1.278 97 A HN 0.430 nan 8.150 nan 0.000 0.408 98 c N 0.134 118.666 118.600 -0.113 0.000 2.802 98 c HA 1.024 5.609 4.570 0.025 0.000 0.307 98 c C 0.686 174.738 174.090 -0.063 0.000 1.222 98 c CA 0.020 56.295 56.329 -0.089 0.000 1.580 98 c CB 1.611 44.076 42.510 -0.074 0.000 2.119 98 c HN 1.588 nan 8.230 nan 0.000 0.479 99 G N 0.075 108.849 108.800 -0.043 0.000 2.690 99 G HA2 0.638 4.613 3.960 0.025 0.000 0.291 99 G HA3 0.638 4.613 3.960 0.025 0.000 0.291 99 G C -0.912 173.981 174.900 -0.010 0.000 1.403 99 G CA -0.280 44.803 45.100 -0.027 0.000 0.864 99 G HN 0.883 nan 8.290 nan 0.000 0.480 100 c N 0.000 118.597 118.600 -0.005 0.000 2.653 100 c HA 0.000 4.585 4.570 0.025 0.000 0.325 100 c CA 0.000 56.332 56.329 0.005 0.000 1.963 100 c CB 0.000 42.514 42.510 0.006 0.000 2.134 100 c HN 0.000 nan 8.230 nan 0.000 0.568