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 3g7z_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQFKVYTYKR ESRYRLFVDV QSDIIDTPGR RMVIPLASAR LLSDKVSREL DATA SEQUENCE YPVVHIGDES WRMMTTDMAS VPVSVIGEEV ADLSHRENDI KNAINLMFWG DATA SEQUENCE I 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.345 176.300 0.075 0.000 1.140 1 M CA 0.000 55.360 55.300 0.100 0.000 0.988 1 M CB 0.000 32.691 32.600 0.151 0.000 1.302 2 Q N 3.169 122.915 119.800 -0.090 0.000 2.263 2 Q HA 0.147 4.494 4.340 0.011 0.000 0.289 2 Q C -0.618 175.228 176.000 -0.256 0.000 1.061 2 Q CA 1.318 56.916 55.803 -0.341 0.000 0.927 2 Q CB 0.186 28.540 28.738 -0.640 0.000 1.154 2 Q HN 0.687 nan 8.270 nan 0.000 0.378 3 F N 0.477 120.460 119.950 0.054 0.000 2.656 3 F HA -0.250 4.284 4.527 0.011 0.000 0.381 3 F C 0.038 175.841 175.800 0.005 0.000 0.603 3 F CA 0.567 58.577 58.000 0.016 0.000 1.335 3 F CB -1.224 37.771 39.000 -0.009 0.000 1.836 3 F HN 0.465 nan 8.300 nan 0.000 0.290 4 K N 1.374 121.870 120.400 0.160 0.000 2.185 4 K HA 0.664 4.990 4.320 0.011 0.000 0.271 4 K C 0.173 176.732 176.600 -0.068 0.000 1.013 4 K CA -0.386 55.890 56.287 -0.019 0.000 0.943 4 K CB 1.531 33.960 32.500 -0.119 0.000 0.998 4 K HN -0.039 nan 8.250 nan 0.000 0.468 5 V N 4.091 123.837 119.914 -0.279 0.000 2.398 5 V HA 0.350 4.477 4.120 0.011 0.000 0.286 5 V C -0.709 175.105 176.094 -0.467 0.000 1.026 5 V CA -0.772 61.390 62.300 -0.230 0.000 0.868 5 V CB 0.378 32.069 31.823 -0.221 0.000 0.982 5 V HN 0.531 nan 8.190 nan 0.000 0.443 6 Y N 1.112 121.248 120.300 -0.273 0.000 2.630 6 Y HA 0.625 5.182 4.550 0.011 0.000 0.337 6 Y C 0.869 176.431 175.900 -0.563 0.000 1.051 6 Y CA -1.070 56.819 58.100 -0.351 0.000 1.121 6 Y CB 1.610 39.920 38.460 -0.249 0.000 1.299 6 Y HN 0.655 nan 8.280 nan 0.000 0.498 7 T N -1.461 112.980 114.554 -0.189 0.000 2.856 7 T HA 0.198 4.554 4.350 0.011 0.000 0.292 7 T C -1.009 173.577 174.700 -0.189 0.000 0.980 7 T CA -0.507 61.478 62.100 -0.192 0.000 1.091 7 T CB 0.544 69.373 68.868 -0.065 0.000 0.936 7 T HN 0.436 nan 8.240 nan 0.000 0.503 8 Y N 2.321 122.443 120.300 -0.296 0.000 2.504 8 Y HA 0.300 4.857 4.550 0.011 0.000 0.351 8 Y C 1.020 176.935 175.900 0.025 0.000 0.988 8 Y CA -1.593 56.463 58.100 -0.073 0.000 1.239 8 Y CB 0.519 39.015 38.460 0.059 0.000 1.128 8 Y HN 0.749 nan 8.280 nan 0.000 0.525 9 K N 4.892 125.331 120.400 0.066 0.000 2.569 9 K HA 0.029 4.355 4.320 0.011 0.000 0.193 9 K C 0.530 177.010 176.600 -0.200 0.000 1.026 9 K CA 0.243 56.498 56.287 -0.052 0.000 1.093 9 K CB 0.242 32.752 32.500 0.016 0.000 0.849 9 K HN 0.478 nan 8.250 nan 0.000 0.509 10 R N 1.152 121.319 120.500 -0.555 0.000 2.732 10 R HA 0.135 4.482 4.340 0.011 0.000 0.278 10 R C -0.918 175.114 176.300 -0.447 0.000 0.976 10 R CA -0.511 55.266 56.100 -0.539 0.000 0.963 10 R CB 1.305 31.214 30.300 -0.652 0.000 1.150 10 R HN 0.023 nan 8.270 nan 0.000 0.478 11 E N 1.983 122.056 120.200 -0.211 0.000 2.104 11 E HA 0.099 4.456 4.350 0.011 0.000 0.278 11 E C -1.283 175.282 176.600 -0.057 0.000 1.127 11 E CA 0.054 56.391 56.400 -0.105 0.000 0.897 11 E CB 0.445 30.111 29.700 -0.056 0.000 1.043 11 E HN 0.620 nan 8.360 nan 0.000 0.410 12 S N 1.813 117.511 115.700 -0.003 0.000 2.636 12 S HA 0.457 4.934 4.470 0.011 0.000 0.268 12 S C 0.814 175.461 174.600 0.078 0.000 1.159 12 S CA -0.310 57.937 58.200 0.079 0.000 0.815 12 S CB 1.121 64.465 63.200 0.241 0.000 1.130 12 S HN 0.444 nan 8.310 nan 0.000 0.471 13 R N -0.514 119.975 120.500 -0.018 0.000 2.193 13 R HA 0.173 4.519 4.340 0.011 0.000 0.229 13 R C 0.539 176.808 176.300 -0.052 0.000 1.110 13 R CA 1.430 57.466 56.100 -0.106 0.000 0.988 13 R CB -1.538 28.603 30.300 -0.264 0.000 0.871 13 R HN 0.680 nan 8.270 nan 0.000 0.458 14 Y N 0.321 120.759 120.300 0.230 0.000 2.308 14 Y HA 0.300 4.857 4.550 0.011 0.000 0.329 14 Y C 1.580 177.680 175.900 0.334 0.000 1.111 14 Y CA -0.814 57.448 58.100 0.271 0.000 1.179 14 Y CB 1.746 40.344 38.460 0.231 0.000 1.201 14 Y HN 0.154 nan 8.280 nan 0.000 0.483 15 R N 1.610 122.367 120.500 0.429 0.000 2.310 15 R HA 0.352 4.699 4.340 0.011 0.000 0.199 15 R C -0.478 175.881 176.300 0.099 0.000 0.891 15 R CA 0.060 56.325 56.100 0.276 0.000 1.060 15 R CB 0.560 31.003 30.300 0.238 0.000 1.188 15 R HN 0.443 nan 8.270 nan 0.000 0.607 16 L N 1.451 122.654 121.223 -0.033 0.000 2.323 16 L HA 0.631 4.977 4.340 0.011 0.000 0.265 16 L C -0.792 175.943 176.870 -0.225 0.000 1.012 16 L CA -1.402 53.252 54.840 -0.309 0.000 0.820 16 L CB 1.929 43.622 42.059 -0.611 0.000 1.334 16 L HN -0.008 nan 8.230 nan 0.000 0.427 17 F N -0.482 119.384 119.950 -0.140 0.000 2.685 17 F HA 0.789 5.324 4.527 0.013 0.000 0.315 17 F C -1.265 174.493 175.800 -0.070 0.000 1.126 17 F CA -1.279 56.626 58.000 -0.158 0.000 0.950 17 F CB 1.792 40.659 39.000 -0.223 0.000 1.360 17 F HN 0.117 nan 8.300 nan 0.000 0.469 18 V N 1.434 121.528 119.914 0.300 0.000 2.487 18 V HA 0.318 4.445 4.120 0.011 0.000 0.298 18 V C -0.910 175.312 176.094 0.214 0.000 1.028 18 V CA -0.415 62.027 62.300 0.237 0.000 0.860 18 V CB 1.346 33.240 31.823 0.117 0.000 0.991 18 V HN 0.886 nan 8.190 nan 0.000 0.427 19 D N 4.503 125.057 120.400 0.257 0.000 2.412 19 D HA 0.054 4.700 4.640 0.011 0.000 0.257 19 D C 0.799 177.076 176.300 -0.037 0.000 1.217 19 D CA 0.568 54.619 54.000 0.084 0.000 0.897 19 D CB 1.702 42.589 40.800 0.146 0.000 1.132 19 D HN 0.656 nan 8.370 nan 0.000 0.493 20 V N 1.593 121.452 119.914 -0.091 0.000 3.427 20 V HA 0.215 4.341 4.120 0.011 0.000 0.305 20 V C 0.654 176.638 176.094 -0.184 0.000 1.412 20 V CA -0.498 61.722 62.300 -0.133 0.000 1.086 20 V CB -0.317 31.494 31.823 -0.019 0.000 0.964 20 V HN 0.476 nan 8.190 nan 0.000 0.439 21 Q N 1.231 120.926 119.800 -0.175 0.000 2.306 21 Q HA 0.404 4.751 4.340 0.011 0.000 0.241 21 Q C 0.340 176.230 176.000 -0.184 0.000 0.948 21 Q CA -0.048 55.664 55.803 -0.151 0.000 0.886 21 Q CB 1.339 30.002 28.738 -0.125 0.000 1.227 21 Q HN 0.546 nan 8.270 nan 0.000 0.457 22 S N 1.549 117.167 115.700 -0.138 0.000 2.562 22 S HA -0.006 4.471 4.470 0.011 0.000 0.281 22 S C 0.125 174.662 174.600 -0.105 0.000 1.333 22 S CA -0.467 57.658 58.200 -0.125 0.000 1.052 22 S CB 0.428 63.582 63.200 -0.077 0.000 0.884 22 S HN 0.707 nan 8.310 nan 0.000 0.506 23 D N 2.896 123.239 120.400 -0.095 0.000 2.363 23 D HA 0.012 4.658 4.640 0.011 0.000 0.220 23 D C 1.291 177.565 176.300 -0.042 0.000 0.994 23 D CA 0.427 54.388 54.000 -0.064 0.000 0.890 23 D CB -0.028 40.744 40.800 -0.047 0.000 0.906 23 D HN 0.614 nan 8.370 nan 0.000 0.530 24 I N 0.143 120.689 120.570 -0.041 0.000 3.728 24 I HA -0.021 4.156 4.170 0.011 0.000 0.307 24 I C -0.508 175.589 176.117 -0.033 0.000 1.276 24 I CA 0.273 61.556 61.300 -0.030 0.000 1.285 24 I CB 0.394 38.380 38.000 -0.023 0.000 1.038 24 I HN -0.281 nan 8.210 nan 0.000 0.445 25 I N 2.693 123.237 120.570 -0.044 0.000 2.307 25 I HA 0.207 4.384 4.170 0.011 0.000 0.287 25 I C 0.197 176.286 176.117 -0.046 0.000 1.054 25 I CA -0.374 60.899 61.300 -0.045 0.000 1.218 25 I CB -0.149 37.819 38.000 -0.053 0.000 1.398 25 I HN 0.038 nan 8.210 nan 0.000 0.475 26 D N 4.075 124.453 120.400 -0.037 0.000 2.380 26 D HA 0.461 5.108 4.640 0.011 0.000 0.230 26 D C 0.515 176.793 176.300 -0.036 0.000 1.154 26 D CA -0.478 53.500 54.000 -0.036 0.000 0.859 26 D CB 0.399 41.182 40.800 -0.027 0.000 1.045 26 D HN 0.585 nan 8.370 nan 0.000 0.495 27 T N 0.014 114.542 114.554 -0.044 0.000 3.042 27 T HA 0.546 4.903 4.350 0.011 0.000 0.356 27 T C -2.769 171.905 174.700 -0.042 0.000 1.233 27 T CA -1.946 60.128 62.100 -0.043 0.000 1.038 27 T CB 0.881 69.719 68.868 -0.051 0.000 1.089 27 T HN 0.108 nan 8.240 nan 0.000 0.531 28 P HA 0.238 nan 4.420 nan 0.000 0.256 28 P C 1.251 178.532 177.300 -0.031 0.000 1.173 28 P CA 1.170 64.252 63.100 -0.029 0.000 0.768 28 P CB -0.013 31.674 31.700 -0.022 0.000 0.758 29 G N 2.383 111.162 108.800 -0.035 0.000 2.176 29 G HA2 -0.213 3.754 3.960 0.011 0.000 0.253 29 G HA3 -0.213 3.754 3.960 0.011 0.000 0.253 29 G C 0.016 174.888 174.900 -0.045 0.000 0.979 29 G CA -0.461 44.619 45.100 -0.034 0.000 0.641 29 G HN 0.592 nan 8.290 nan 0.000 0.530 30 R N -0.598 119.866 120.500 -0.060 0.000 2.651 30 R HA 0.777 5.123 4.340 0.011 0.000 0.278 30 R C -0.747 175.491 176.300 -0.104 0.000 1.010 30 R CA -0.882 55.171 56.100 -0.079 0.000 0.896 30 R CB 1.767 32.026 30.300 -0.067 0.000 1.211 30 R HN 0.154 nan 8.270 nan 0.000 0.456 31 R N 1.507 121.920 120.500 -0.144 0.000 2.651 31 R HA 0.350 4.697 4.340 0.011 0.000 0.278 31 R C -0.721 175.454 176.300 -0.208 0.000 1.010 31 R CA -1.241 54.758 56.100 -0.168 0.000 0.896 31 R CB 2.090 32.275 30.300 -0.191 0.000 1.211 31 R HN 0.565 nan 8.270 nan 0.000 0.456 32 M N 3.607 123.103 119.600 -0.173 0.000 2.146 32 M HA 0.300 4.786 4.480 0.011 0.000 0.352 32 M C -0.641 175.532 176.300 -0.212 0.000 1.343 32 M CA -0.351 54.842 55.300 -0.177 0.000 1.115 32 M CB 0.545 33.076 32.600 -0.115 0.000 1.657 32 M HN 0.407 nan 8.290 nan 0.000 0.471 33 V N 3.982 123.718 119.914 -0.297 0.000 3.102 33 V HA 0.732 4.859 4.120 0.011 0.000 0.312 33 V C -0.951 174.995 176.094 -0.248 0.000 1.135 33 V CA -0.949 61.162 62.300 -0.315 0.000 1.022 33 V CB 2.152 33.559 31.823 -0.693 0.000 1.056 33 V HN 0.833 nan 8.190 nan 0.000 0.436 34 I N 2.787 123.274 120.570 -0.138 0.000 2.433 34 I HA 0.550 4.727 4.170 0.011 0.000 0.292 34 I C -2.572 173.478 176.117 -0.110 0.000 1.001 34 I CA -2.195 59.035 61.300 -0.115 0.000 1.119 34 I CB 2.715 40.691 38.000 -0.040 0.000 1.289 34 I HN 0.528 nan 8.210 nan 0.000 0.438 35 P HA 0.359 nan 4.420 nan 0.000 0.284 35 P C -1.057 176.109 177.300 -0.223 0.000 1.253 35 P CA -0.355 62.482 63.100 -0.438 0.000 0.800 35 P CB 0.756 31.679 31.700 -1.294 0.000 0.961 36 L N 1.632 122.829 121.223 -0.043 0.000 2.334 36 L HA 0.860 5.206 4.340 0.011 0.000 0.275 36 L C 0.322 177.505 176.870 0.522 0.000 1.036 36 L CA -0.827 54.139 54.840 0.210 0.000 0.807 36 L CB 1.509 43.612 42.059 0.073 0.000 1.231 36 L HN 0.360 nan 8.230 nan 0.000 0.438 37 A N 1.107 124.252 122.820 0.541 0.000 2.515 37 A HA 0.569 4.896 4.320 0.011 0.000 0.298 37 A C -0.600 177.106 177.584 0.204 0.000 1.059 37 A CA -0.486 51.811 52.037 0.432 0.000 0.698 37 A CB 1.866 21.055 19.000 0.315 0.000 1.289 37 A HN 0.543 nan 8.150 nan 0.000 0.404 38 S N 0.482 116.142 115.700 -0.066 0.000 2.552 38 S HA 0.331 4.807 4.470 0.011 0.000 0.289 38 S C 1.554 176.053 174.600 -0.168 0.000 1.304 38 S CA 0.244 58.245 58.200 -0.332 0.000 1.063 38 S CB 0.570 63.542 63.200 -0.380 0.000 0.848 38 S HN 1.701 nan 8.310 nan 0.000 0.499 39 A N 5.708 128.413 122.820 -0.192 0.000 2.019 39 A HA -0.122 4.205 4.320 0.011 0.000 0.219 39 A C 2.125 179.656 177.584 -0.089 0.000 1.164 39 A CA 1.288 53.261 52.037 -0.106 0.000 0.644 39 A CB -0.362 18.567 19.000 -0.119 0.000 0.805 39 A HN 0.918 nan 8.150 nan 0.000 0.449 40 R N 0.141 120.575 120.500 -0.110 0.000 2.276 40 R HA 0.125 4.471 4.340 0.011 0.000 0.203 40 R C 1.349 177.606 176.300 -0.071 0.000 1.017 40 R CA 0.783 56.833 56.100 -0.083 0.000 1.010 40 R CB -0.784 29.465 30.300 -0.085 0.000 0.900 40 R HN 0.516 nan 8.270 nan 0.000 0.469 41 L N 0.591 121.769 121.223 -0.075 0.000 2.291 41 L HA 0.069 4.415 4.340 0.011 0.000 0.214 41 L C 0.363 177.199 176.870 -0.056 0.000 1.120 41 L CA 0.552 55.355 54.840 -0.061 0.000 0.799 41 L CB -0.153 41.873 42.059 -0.054 0.000 0.925 41 L HN 0.038 nan 8.230 nan 0.000 0.446 42 L N -0.400 120.789 121.223 -0.057 0.000 2.341 42 L HA 0.307 4.654 4.340 0.011 0.000 0.278 42 L C 0.569 177.410 176.870 -0.049 0.000 1.005 42 L CA -0.041 54.761 54.840 -0.063 0.000 0.818 42 L CB 1.453 43.461 42.059 -0.085 0.000 1.259 42 L HN 0.041 nan 8.230 nan 0.000 0.418 43 S N 1.141 116.814 115.700 -0.045 0.000 2.617 43 S HA 0.013 4.490 4.470 0.011 0.000 0.255 43 S C 0.672 175.260 174.600 -0.021 0.000 1.318 43 S CA 0.039 58.221 58.200 -0.030 0.000 0.978 43 S CB 0.595 63.779 63.200 -0.027 0.000 0.961 43 S HN 0.520 nan 8.310 nan 0.000 0.582 44 D N -0.694 119.699 120.400 -0.010 0.000 2.349 44 D HA 0.096 4.743 4.640 0.011 0.000 0.224 44 D C 1.652 177.957 176.300 0.008 0.000 1.029 44 D CA 0.346 54.347 54.000 0.002 0.000 0.879 44 D CB -0.064 40.739 40.800 0.005 0.000 0.906 44 D HN 0.486 nan 8.370 nan 0.000 0.528 45 K N -0.121 120.279 120.400 0.000 0.000 2.365 45 K HA 0.068 4.394 4.320 0.011 0.000 0.199 45 K C 0.987 177.596 176.600 0.015 0.000 1.045 45 K CA 0.008 56.298 56.287 0.006 0.000 0.962 45 K CB -0.027 32.472 32.500 -0.003 0.000 0.759 45 K HN 0.319 nan 8.250 nan 0.000 0.469 46 V N 2.078 121.997 119.914 0.008 0.000 2.508 46 V HA 0.136 4.263 4.120 0.011 0.000 0.281 46 V C 0.601 176.756 176.094 0.101 0.000 1.041 46 V CA -0.462 61.854 62.300 0.027 0.000 1.016 46 V CB 1.227 33.017 31.823 -0.056 0.000 0.984 46 V HN 0.287 nan 8.190 nan 0.000 0.478 47 S N 4.624 120.427 115.700 0.172 0.000 2.629 47 S HA 0.044 4.521 4.470 0.011 0.000 0.302 47 S C 1.396 176.098 174.600 0.171 0.000 1.244 47 S CA -0.093 58.198 58.200 0.152 0.000 1.098 47 S CB -0.064 63.215 63.200 0.131 0.000 0.858 47 S HN 0.701 nan 8.310 nan 0.000 0.502 48 R N 2.858 123.420 120.500 0.103 0.000 2.189 48 R HA -0.057 4.290 4.340 0.011 0.000 0.218 48 R C 2.041 178.377 176.300 0.061 0.000 1.074 48 R CA 1.235 57.389 56.100 0.091 0.000 0.991 48 R CB -0.041 30.299 30.300 0.067 0.000 0.883 48 R HN 0.721 nan 8.270 nan 0.000 0.457 49 E N 0.837 121.061 120.200 0.040 0.000 2.107 49 E HA -0.152 4.204 4.350 0.011 0.000 0.191 49 E C 1.584 178.156 176.600 -0.046 0.000 0.982 49 E CA 0.859 57.263 56.400 0.006 0.000 0.809 49 E CB 0.025 29.730 29.700 0.007 0.000 0.756 49 E HN 0.134 nan 8.360 nan 0.000 0.459 50 L N -0.648 120.523 121.223 -0.088 0.000 2.168 50 L HA 0.149 4.495 4.340 0.011 0.000 0.203 50 L C -0.017 176.566 176.870 -0.479 0.000 1.078 50 L CA 1.216 55.861 54.840 -0.325 0.000 0.780 50 L CB -0.023 41.773 42.059 -0.439 0.000 0.939 50 L HN 0.108 nan 8.230 nan 0.000 0.451 51 Y N 0.848 121.152 120.300 0.005 0.000 2.919 51 Y HA 0.460 5.017 4.550 0.011 0.000 0.341 51 Y C -2.206 173.708 175.900 0.023 0.000 1.045 51 Y CA -3.232 54.876 58.100 0.014 0.000 1.218 51 Y CB -0.102 38.369 38.460 0.018 0.000 1.137 51 Y HN 0.089 nan 8.280 nan 0.000 0.577 52 P HA 0.024 nan 4.420 nan 0.000 0.269 52 P C -0.377 176.983 177.300 0.099 0.000 1.209 52 P CA -0.098 63.053 63.100 0.086 0.000 0.776 52 P CB 1.109 32.840 31.700 0.051 0.000 0.876 53 V N 3.991 123.952 119.914 0.079 0.000 2.383 53 V HA 0.287 4.414 4.120 0.011 0.000 0.275 53 V C 0.625 176.742 176.094 0.038 0.000 1.036 53 V CA -0.282 62.044 62.300 0.043 0.000 0.889 53 V CB 1.071 32.892 31.823 -0.002 0.000 0.985 53 V HN 0.379 nan 8.190 nan 0.000 0.459 54 V N 2.515 122.457 119.914 0.048 0.000 3.103 54 V HA 0.748 4.875 4.120 0.011 0.000 0.318 54 V C -0.870 175.252 176.094 0.046 0.000 1.114 54 V CA -0.872 61.503 62.300 0.124 0.000 1.020 54 V CB 2.071 33.971 31.823 0.128 0.000 1.085 54 V HN 0.849 nan 8.190 nan 0.000 0.446 55 H N 1.350 120.550 119.070 0.217 0.000 2.538 55 H HA 0.784 5.346 4.556 0.011 0.000 0.353 55 H C -0.727 174.743 175.328 0.238 0.000 1.109 55 H CA -0.757 55.438 56.048 0.246 0.000 1.192 55 H CB 1.708 31.563 29.762 0.156 0.000 1.555 55 H HN 0.714 nan 8.280 nan 0.000 0.518 56 I N 2.986 123.807 120.570 0.418 0.000 2.583 56 I HA 0.400 4.577 4.170 0.011 0.000 0.276 56 I C 0.834 177.115 176.117 0.273 0.000 1.089 56 I CA -0.294 61.164 61.300 0.263 0.000 1.103 56 I CB 1.004 39.047 38.000 0.071 0.000 1.209 56 I HN 0.943 nan 8.210 nan 0.000 0.484 57 G N 4.299 113.211 108.800 0.187 0.000 2.720 57 G HA2 -0.384 3.582 3.960 0.011 0.000 0.293 57 G HA3 -0.384 3.582 3.960 0.011 0.000 0.293 57 G C 0.359 175.344 174.900 0.142 0.000 1.256 57 G CA 0.653 45.838 45.100 0.142 0.000 0.974 57 G HN 0.620 nan 8.290 nan 0.000 0.551 58 D N 1.367 121.849 120.400 0.137 0.000 2.559 58 D HA 0.713 5.360 4.640 0.011 0.000 0.234 58 D C 0.552 176.892 176.300 0.067 0.000 1.226 58 D CA 1.865 55.920 54.000 0.092 0.000 0.830 58 D CB -0.123 40.713 40.800 0.061 0.000 1.028 58 D HN 1.645 nan 8.370 nan 0.000 0.492 59 E N -0.668 119.599 120.200 0.111 0.000 2.331 59 E HA 0.673 5.030 4.350 0.011 0.000 0.275 59 E C -0.951 175.595 176.600 -0.090 0.000 0.895 59 E CA -0.630 55.724 56.400 -0.077 0.000 0.753 59 E CB 1.659 31.224 29.700 -0.225 0.000 1.216 59 E HN 0.200 nan 8.360 nan 0.000 0.434 60 S N 0.573 116.087 115.700 -0.310 0.000 2.489 60 S HA 0.734 5.211 4.470 0.011 0.000 0.291 60 S C -1.228 173.099 174.600 -0.456 0.000 1.151 60 S CA -0.470 57.546 58.200 -0.307 0.000 1.082 60 S CB 0.146 63.157 63.200 -0.314 0.000 1.019 60 S HN 0.491 nan 8.310 nan 0.000 0.492 61 W N 2.315 123.550 121.300 -0.108 0.000 2.702 61 W HA 0.536 5.202 4.660 0.011 0.000 0.331 61 W C 0.146 176.649 176.519 -0.026 0.000 1.049 61 W CA -0.927 56.398 57.345 -0.033 0.000 1.230 61 W CB 0.687 30.148 29.460 0.003 0.000 1.408 61 W HN 0.253 nan 8.180 nan 0.000 0.492 62 R N 2.647 123.272 120.500 0.207 0.000 2.390 62 R HA 0.417 4.763 4.340 0.011 0.000 0.291 62 R C -0.262 176.167 176.300 0.215 0.000 1.070 62 R CA -0.554 55.649 56.100 0.170 0.000 1.014 62 R CB 0.987 31.353 30.300 0.110 0.000 1.007 62 R HN 0.547 nan 8.270 nan 0.000 0.466 63 M N 4.114 123.828 119.600 0.190 0.000 2.077 63 M HA 0.230 4.717 4.480 0.011 0.000 0.348 63 M C -0.070 176.368 176.300 0.229 0.000 1.252 63 M CA -0.335 55.060 55.300 0.159 0.000 1.096 63 M CB 0.952 33.615 32.600 0.104 0.000 1.568 63 M HN 0.092 nan 8.290 nan 0.000 0.456 64 M N 3.244 122.957 119.600 0.187 0.000 3.042 64 M HA 0.116 4.602 4.480 0.011 0.000 0.283 64 M C 1.009 177.408 176.300 0.165 0.000 1.473 64 M CA 0.287 55.748 55.300 0.268 0.000 1.583 64 M CB -1.177 31.520 32.600 0.162 0.000 1.221 64 M HN 0.582 nan 8.290 nan 0.000 0.518 65 T N 0.478 115.114 114.554 0.137 0.000 2.777 65 T HA -0.108 4.248 4.350 0.011 0.000 0.266 65 T C 1.874 176.527 174.700 -0.078 0.000 1.040 65 T CA 2.237 64.297 62.100 -0.067 0.000 1.141 65 T CB -0.112 68.610 68.868 -0.243 0.000 0.868 65 T HN 0.733 nan 8.240 nan 0.000 0.444 66 T N 0.097 114.638 114.554 -0.021 0.000 2.915 66 T HA -0.086 4.271 4.350 0.011 0.000 0.269 66 T C 1.372 176.076 174.700 0.006 0.000 1.071 66 T CA 1.165 63.249 62.100 -0.027 0.000 1.132 66 T CB -0.289 68.627 68.868 0.080 0.000 0.878 66 T HN 0.139 nan 8.240 nan 0.000 0.479 67 D N 1.627 122.063 120.400 0.060 0.000 2.460 67 D HA 0.214 4.861 4.640 0.011 0.000 0.229 67 D C 0.609 176.878 176.300 -0.053 0.000 1.170 67 D CA -0.475 53.543 54.000 0.031 0.000 0.827 67 D CB -0.574 40.291 40.800 0.109 0.000 0.973 67 D HN 0.674 nan 8.370 nan 0.000 0.496 68 M N -0.713 118.843 119.600 -0.075 0.000 2.240 68 M HA 0.543 5.029 4.480 0.011 0.000 0.333 68 M C -0.240 175.991 176.300 -0.115 0.000 1.110 68 M CA -0.217 55.014 55.300 -0.116 0.000 1.173 68 M CB 1.351 33.897 32.600 -0.090 0.000 1.458 68 M HN -0.090 nan 8.290 nan 0.000 0.458 69 A N 1.401 124.123 122.820 -0.163 0.000 2.599 69 A HA 0.708 5.034 4.320 0.011 0.000 0.290 69 A C -1.038 176.433 177.584 -0.189 0.000 1.101 69 A CA -0.912 51.039 52.037 -0.143 0.000 0.674 69 A CB 1.409 20.337 19.000 -0.122 0.000 1.277 69 A HN 0.812 nan 8.150 nan 0.000 0.419 70 S N 0.130 115.744 115.700 -0.143 0.000 2.513 70 S HA 0.575 5.051 4.470 0.011 0.000 0.276 70 S C 0.065 174.569 174.600 -0.160 0.000 1.254 70 S CA -0.183 57.923 58.200 -0.157 0.000 1.053 70 S CB 0.922 64.060 63.200 -0.103 0.000 0.958 70 S HN 1.647 nan 8.310 nan 0.000 0.491 71 V N 0.944 120.735 119.914 -0.205 0.000 2.864 71 V HA 0.730 4.857 4.120 0.011 0.000 0.314 71 V C -3.016 173.021 176.094 -0.094 0.000 1.073 71 V CA -3.141 59.067 62.300 -0.153 0.000 0.956 71 V CB 1.204 32.882 31.823 -0.243 0.000 1.023 71 V HN 0.511 nan 8.190 nan 0.000 0.435 72 P HA 0.262 nan 4.420 nan 0.000 0.271 72 P C 1.057 178.353 177.300 -0.007 0.000 1.218 72 P CA -0.123 62.968 63.100 -0.016 0.000 0.780 72 P CB 1.060 32.766 31.700 0.010 0.000 0.901 73 V N 1.887 121.790 119.914 -0.019 0.000 2.453 73 V HA -0.289 3.837 4.120 0.011 0.000 0.252 73 V C 2.299 178.406 176.094 0.021 0.000 1.068 73 V CA 2.787 65.078 62.300 -0.015 0.000 1.070 73 V CB -1.520 30.290 31.823 -0.022 0.000 0.664 73 V HN 0.737 nan 8.190 nan 0.000 0.461 74 S N 0.803 116.520 115.700 0.027 0.000 2.402 74 S HA -0.160 4.316 4.470 0.011 0.000 0.233 74 S C 1.716 176.355 174.600 0.064 0.000 1.030 74 S CA 1.644 59.866 58.200 0.037 0.000 1.003 74 S CB -0.659 62.557 63.200 0.028 0.000 0.813 74 S HN 0.793 nan 8.310 nan 0.000 0.477 75 V N -1.683 118.298 119.914 0.111 0.000 3.542 75 V HA 0.503 4.630 4.120 0.011 0.000 0.296 75 V C 0.283 176.548 176.094 0.285 0.000 1.364 75 V CA -0.541 61.872 62.300 0.189 0.000 1.118 75 V CB -0.904 31.099 31.823 0.300 0.000 0.972 75 V HN 0.440 nan 8.190 nan 0.000 0.430 76 I N 2.487 123.176 120.570 0.198 0.000 2.301 76 I HA 0.604 4.781 4.170 0.011 0.000 0.292 76 I C 1.294 177.475 176.117 0.106 0.000 1.046 76 I CA 0.146 61.566 61.300 0.201 0.000 1.282 76 I CB 0.768 38.803 38.000 0.057 0.000 1.409 76 I HN 0.277 nan 8.210 nan 0.000 0.484 77 G N 4.415 113.279 108.800 0.106 0.000 2.666 77 G HA2 0.278 4.245 3.960 0.011 0.000 0.207 77 G HA3 0.278 4.245 3.960 0.011 0.000 0.207 77 G C -0.235 174.764 174.900 0.166 0.000 1.481 77 G CA -0.223 44.932 45.100 0.090 0.000 1.071 77 G HN 0.544 nan 8.290 nan 0.000 0.572 78 E N -0.152 120.111 120.200 0.105 0.000 2.283 78 E HA 0.372 4.728 4.350 0.011 0.000 0.271 78 E C -0.401 176.202 176.600 0.005 0.000 1.031 78 E CA -0.770 55.688 56.400 0.096 0.000 0.868 78 E CB 1.419 31.138 29.700 0.032 0.000 1.094 78 E HN 0.552 nan 8.360 nan 0.000 0.401 79 E N -0.015 120.121 120.200 -0.107 0.000 2.415 79 E HA 0.129 4.485 4.350 0.011 0.000 0.263 79 E C 0.764 177.232 176.600 -0.221 0.000 0.995 79 E CA 0.511 56.682 56.400 -0.380 0.000 0.915 79 E CB 1.196 30.698 29.700 -0.330 0.000 0.951 79 E HN 0.604 nan 8.360 nan 0.000 0.449 80 V N -0.372 119.394 119.914 -0.246 0.000 3.562 80 V HA 0.582 4.708 4.120 0.011 0.000 0.270 80 V C 0.305 176.322 176.094 -0.128 0.000 1.418 80 V CA 0.527 62.735 62.300 -0.152 0.000 1.033 80 V CB 0.441 32.175 31.823 -0.148 0.000 0.820 80 V HN 0.590 nan 8.190 nan 0.000 0.441 81 A N -0.068 122.653 122.820 -0.164 0.000 2.564 81 A HA 0.747 5.073 4.320 0.011 0.000 0.291 81 A C -2.237 175.291 177.584 -0.094 0.000 1.102 81 A CA 0.050 52.029 52.037 -0.096 0.000 0.660 81 A CB 1.625 20.580 19.000 -0.075 0.000 1.283 81 A HN 0.213 nan 8.150 nan 0.000 0.430 82 D N 0.340 120.736 120.400 -0.007 0.000 2.575 82 D HA 0.503 5.149 4.640 0.011 0.000 0.250 82 D C -0.700 175.648 176.300 0.080 0.000 1.279 82 D CA -0.189 53.831 54.000 0.032 0.000 0.925 82 D CB 1.206 42.037 40.800 0.053 0.000 1.261 82 D HN 0.328 nan 8.370 nan 0.000 0.567 83 L N 2.885 124.105 121.223 -0.004 0.000 2.791 83 L HA 0.105 4.451 4.340 0.011 0.000 0.239 83 L C 2.033 178.678 176.870 -0.375 0.000 1.203 83 L CA -0.074 54.616 54.840 -0.250 0.000 1.002 83 L CB 0.093 42.047 42.059 -0.174 0.000 1.295 83 L HN 0.360 nan 8.230 nan 0.000 0.504 84 S N -0.631 114.992 115.700 -0.128 0.000 2.440 84 S HA -0.236 4.240 4.470 0.011 0.000 0.238 84 S C 1.942 176.350 174.600 -0.319 0.000 1.010 84 S CA 1.276 59.339 58.200 -0.230 0.000 0.972 84 S CB -0.520 62.728 63.200 0.079 0.000 0.774 84 S HN 0.678 nan 8.310 nan 0.000 0.501 85 H N 0.546 119.524 119.070 -0.152 0.000 2.524 85 H HA 0.214 4.777 4.556 0.011 0.000 0.282 85 H C 0.973 176.214 175.328 -0.146 0.000 1.016 85 H CA 0.550 56.524 56.048 -0.124 0.000 1.270 85 H CB -0.350 29.374 29.762 -0.064 0.000 1.394 85 H HN 0.304 nan 8.280 nan 0.000 0.568 86 R N 1.392 121.581 120.500 -0.519 0.000 2.515 86 R HA 0.073 4.419 4.340 0.011 0.000 0.294 86 R C 1.504 177.590 176.300 -0.358 0.000 1.021 86 R CA 0.030 55.926 56.100 -0.340 0.000 1.081 86 R CB 0.043 30.148 30.300 -0.324 0.000 1.263 86 R HN 0.576 nan 8.270 nan 0.000 0.557 87 E N 1.109 120.997 120.200 -0.521 0.000 2.097 87 E HA -0.240 4.116 4.350 0.011 0.000 0.196 87 E C 1.197 177.651 176.600 -0.244 0.000 1.000 87 E CA 1.820 57.831 56.400 -0.649 0.000 0.804 87 E CB 0.193 29.490 29.700 -0.671 0.000 0.740 87 E HN 0.234 nan 8.360 nan 0.000 0.454 88 N N 0.634 119.245 118.700 -0.150 0.000 2.043 88 N HA -0.153 4.594 4.740 0.011 0.000 0.193 88 N C 1.469 176.959 175.510 -0.034 0.000 1.037 88 N CA 1.420 54.435 53.050 -0.059 0.000 0.851 88 N CB -0.640 37.825 38.487 -0.037 0.000 1.027 88 N HN 0.351 nan 8.380 nan 0.000 0.422 89 D N 0.079 120.451 120.400 -0.046 0.000 2.178 89 D HA 0.089 4.736 4.640 0.011 0.000 0.202 89 D C 1.955 178.249 176.300 -0.010 0.000 0.974 89 D CA 0.457 54.446 54.000 -0.019 0.000 0.841 89 D CB -0.284 40.508 40.800 -0.013 0.000 0.953 89 D HN 0.405 nan 8.370 nan 0.000 0.478 90 I N 0.611 121.169 120.570 -0.020 0.000 2.163 90 I HA -0.235 3.942 4.170 0.011 0.000 0.240 90 I C 2.408 178.563 176.117 0.064 0.000 1.081 90 I CA 0.910 62.228 61.300 0.031 0.000 1.353 90 I CB -0.153 37.890 38.000 0.072 0.000 1.054 90 I HN -0.075 nan 8.210 nan 0.000 0.407 91 K N 1.020 121.466 120.400 0.076 0.000 2.113 91 K HA -0.226 4.101 4.320 0.011 0.000 0.208 91 K C 1.890 178.535 176.600 0.076 0.000 1.047 91 K CA 1.780 58.126 56.287 0.099 0.000 0.928 91 K CB 0.001 32.559 32.500 0.097 0.000 0.716 91 K HN 0.249 nan 8.250 nan 0.000 0.446 92 N N 0.386 119.114 118.700 0.046 0.000 2.171 92 N HA -0.092 4.654 4.740 0.011 0.000 0.184 92 N C 1.605 177.124 175.510 0.014 0.000 1.021 92 N CA 1.270 54.343 53.050 0.039 0.000 0.854 92 N CB -0.431 38.071 38.487 0.025 0.000 0.994 92 N HN 0.288 nan 8.380 nan 0.000 0.426 93 A N 1.237 124.050 122.820 -0.012 0.000 1.883 93 A HA -0.097 4.230 4.320 0.011 0.000 0.217 93 A C 2.322 179.857 177.584 -0.081 0.000 1.186 93 A CA 1.083 53.077 52.037 -0.071 0.000 0.624 93 A CB -0.709 18.242 19.000 -0.081 0.000 0.822 93 A HN 0.216 nan 8.150 nan 0.000 0.444 94 I N -0.269 120.292 120.570 -0.015 0.000 2.233 94 I HA -0.216 3.961 4.170 0.011 0.000 0.243 94 I C 2.001 178.153 176.117 0.057 0.000 1.093 94 I CA 1.120 62.434 61.300 0.025 0.000 1.380 94 I CB -0.439 37.616 38.000 0.092 0.000 1.067 94 I HN 0.272 nan 8.210 nan 0.000 0.413 95 N N 0.817 119.574 118.700 0.094 0.000 2.289 95 N HA -0.175 4.572 4.740 0.011 0.000 0.184 95 N C 1.734 177.288 175.510 0.073 0.000 1.016 95 N CA 1.101 54.250 53.050 0.166 0.000 0.872 95 N CB -0.358 38.305 38.487 0.292 0.000 0.973 95 N HN 0.249 nan 8.380 nan 0.000 0.433 96 L N 0.476 121.708 121.223 0.015 0.000 2.109 96 L HA 0.109 4.456 4.340 0.011 0.000 0.207 96 L C 2.081 178.873 176.870 -0.130 0.000 1.086 96 L CA 1.235 56.062 54.840 -0.022 0.000 0.760 96 L CB -0.499 41.539 42.059 -0.035 0.000 0.910 96 L HN 0.104 nan 8.230 nan 0.000 0.437 97 M N -1.854 117.606 119.600 -0.234 0.000 2.175 97 M HA -0.199 4.287 4.480 0.011 0.000 0.264 97 M C 1.710 177.673 176.300 -0.562 0.000 1.063 97 M CA 1.904 56.965 55.300 -0.398 0.000 1.119 97 M CB -0.101 32.198 32.600 -0.502 0.000 1.377 97 M HN 0.284 nan 8.290 nan 0.000 0.415 98 F N -1.318 118.275 119.950 -0.595 0.000 2.317 98 F HA 0.124 4.654 4.527 0.006 0.000 0.290 98 F C 0.585 175.878 175.800 -0.846 0.000 1.075 98 F CA 0.632 58.013 58.000 -1.032 0.000 1.380 98 F CB -0.205 37.673 39.000 -1.869 0.000 1.093 98 F HN 0.152 nan 8.300 nan 0.000 0.524 99 W N -1.208 120.194 121.300 0.170 0.000 2.630 99 W HA 0.531 5.192 4.660 0.002 0.000 0.365 99 W C 1.497 178.044 176.519 0.046 0.000 1.270 99 W CA -0.935 56.465 57.345 0.091 0.000 1.291 99 W CB -0.073 29.432 29.460 0.076 0.000 1.440 99 W HN -0.221 nan 8.180 nan 0.000 0.652 100 G N -0.070 108.900 108.800 0.284 0.000 2.807 100 G HA2 0.279 4.246 3.960 0.011 0.000 0.207 100 G HA3 0.279 4.246 3.960 0.011 0.000 0.207 100 G C -0.056 174.915 174.900 0.118 0.000 1.151 100 G CA 1.239 46.426 45.100 0.146 0.000 0.800 100 G HN 0.749 nan 8.290 nan 0.000 0.523 101 I N 0.000 120.667 120.570 0.162 0.000 2.984 101 I HA 0.000 4.176 4.170 0.011 0.000 0.288 101 I CA 0.000 61.374 61.300 0.123 0.000 1.566 101 I CB 0.000 nan 38.000 nan 0.000 1.214 101 I HN 0.000 nan 8.210 nan 0.000 0.494