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 1nam_1_B DATA FIRST_RESID 1 DATA SEQUENCE VTLLEQNPRW RLVPRGQAVN LRcILKNSQP WMSWYQQDLQ KQLQWLFTLR DATA SEQUENCE SPGDKEVKSL PGADYLATRV TDTELRLQVA NMSQGRTXXL YcTCSADRVG DATA SEQUENCE XXNXTLYFGE GSRLIV 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.076 176.094 -0.030 0.000 1.182 1 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 1 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 2 T N -1.193 113.350 114.554 -0.018 0.000 2.899 2 T HA 0.557 4.905 4.350 -0.003 0.000 0.284 2 T C 0.835 175.519 174.700 -0.027 0.000 1.004 2 T CA -0.388 61.700 62.100 -0.019 0.000 1.043 2 T CB 1.862 70.737 68.868 0.011 0.000 1.013 2 T HN 0.042 nan 8.240 nan 0.000 0.518 3 L N 0.618 121.820 121.223 -0.036 0.000 2.240 3 L HA 0.409 4.747 4.340 -0.003 0.000 0.211 3 L C 0.499 177.360 176.870 -0.015 0.000 1.106 3 L CA 1.153 55.971 54.840 -0.037 0.000 0.793 3 L CB -1.001 41.026 42.059 -0.052 0.000 0.927 3 L HN 0.623 nan 8.230 nan 0.000 0.446 4 L N -1.073 120.151 121.223 0.001 0.000 2.422 4 L HA 0.466 4.804 4.340 -0.003 0.000 0.264 4 L C -0.647 176.232 176.870 0.014 0.000 0.984 4 L CA -0.620 54.220 54.840 0.000 0.000 0.819 4 L CB 2.675 44.737 42.059 0.005 0.000 1.330 4 L HN -0.082 nan 8.230 nan 0.000 0.410 5 E N 2.286 122.489 120.200 0.005 0.000 2.234 5 E HA 0.435 4.783 4.350 -0.003 0.000 0.266 5 E C -1.538 175.075 176.600 0.023 0.000 0.877 5 E CA -0.522 55.888 56.400 0.016 0.000 0.758 5 E CB 2.049 31.752 29.700 0.005 0.000 1.170 5 E HN 0.485 nan 8.360 nan 0.000 0.415 6 Q N 3.400 123.225 119.800 0.042 0.000 2.330 6 Q HA 0.403 4.741 4.340 -0.003 0.000 0.269 6 Q C -1.293 174.730 176.000 0.039 0.000 1.022 6 Q CA -0.956 54.888 55.803 0.069 0.000 0.796 6 Q CB 1.532 30.334 28.738 0.107 0.000 1.271 6 Q HN 0.736 nan 8.270 nan 0.000 0.450 7 N N 2.331 121.057 118.700 0.043 0.000 2.264 7 N HA 0.550 5.288 4.740 -0.003 0.000 0.288 7 N C -3.134 172.376 175.510 0.002 0.000 1.094 7 N CA -1.621 51.422 53.050 -0.012 0.000 0.817 7 N CB 2.599 41.065 38.487 -0.035 0.000 1.604 7 N HN 0.220 nan 8.380 nan 0.000 0.473 8 P HA 0.334 nan 4.420 nan 0.000 0.281 8 P C 0.266 177.478 177.300 -0.146 0.000 1.281 8 P CA -0.473 62.545 63.100 -0.136 0.000 0.811 8 P CB 2.021 33.620 31.700 -0.168 0.000 1.154 9 R N -0.514 119.808 120.500 -0.296 0.000 2.127 9 R HA 0.061 4.399 4.340 -0.003 0.000 0.217 9 R C -0.050 176.255 176.300 0.009 0.000 1.074 9 R CA 0.963 56.949 56.100 -0.189 0.000 0.991 9 R CB 0.095 30.206 30.300 -0.314 0.000 0.895 9 R HN 0.636 nan 8.270 nan 0.000 0.450 10 W N -1.666 119.636 121.300 0.003 0.000 2.988 10 W HA 0.603 5.261 4.660 -0.004 0.000 0.355 10 W C -1.703 174.814 176.519 -0.004 0.000 1.233 10 W CA -1.183 56.160 57.345 -0.004 0.000 1.176 10 W CB 0.718 30.178 29.460 0.000 0.000 1.477 10 W HN -0.417 nan 8.180 nan 0.000 0.582 11 R N 1.357 122.072 120.500 0.358 0.000 2.566 11 R HA 0.510 4.848 4.340 -0.003 0.000 0.271 11 R C -1.613 174.806 176.300 0.198 0.000 1.071 11 R CA -0.988 55.254 56.100 0.238 0.000 0.915 11 R CB 2.035 32.391 30.300 0.093 0.000 1.228 11 R HN 0.735 nan 8.270 nan 0.000 0.449 12 L N 2.239 123.564 121.223 0.170 0.000 2.296 12 L HA 0.729 5.067 4.340 -0.003 0.000 0.286 12 L C -0.312 176.594 176.870 0.060 0.000 1.023 12 L CA -1.027 53.868 54.840 0.090 0.000 0.812 12 L CB 1.865 43.968 42.059 0.073 0.000 1.223 12 L HN 0.151 nan 8.230 nan 0.000 0.421 13 V N 4.278 124.214 119.914 0.037 0.000 2.852 13 V HA 0.387 4.505 4.120 -0.003 0.000 0.300 13 V C -2.257 173.842 176.094 0.010 0.000 1.205 13 V CA -1.199 61.114 62.300 0.022 0.000 0.940 13 V CB 3.416 35.251 31.823 0.019 0.000 1.047 13 V HN 0.565 nan 8.190 nan 0.000 0.429 14 P HA 0.150 nan 4.420 nan 0.000 0.272 14 P C -0.392 176.903 177.300 -0.007 0.000 1.223 14 P CA -0.452 62.647 63.100 -0.001 0.000 0.784 14 P CB 0.608 32.307 31.700 -0.002 0.000 0.923 15 R N 1.055 121.549 120.500 -0.009 0.000 2.478 15 R HA 0.058 4.396 4.340 -0.003 0.000 0.281 15 R C 1.372 177.659 176.300 -0.021 0.000 0.939 15 R CA 1.831 57.922 56.100 -0.016 0.000 1.120 15 R CB -1.024 29.267 30.300 -0.014 0.000 0.885 15 R HN 0.873 nan 8.270 nan 0.000 0.415 16 G N 2.321 111.103 108.800 -0.030 0.000 2.253 16 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.251 16 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.251 16 G C 0.063 174.943 174.900 -0.035 0.000 0.998 16 G CA 0.364 45.443 45.100 -0.035 0.000 0.621 16 G HN 0.668 nan 8.290 nan 0.000 0.524 17 Q N 1.225 121.008 119.800 -0.027 0.000 2.297 17 Q HA 0.604 4.942 4.340 -0.003 0.000 0.267 17 Q C 0.829 176.809 176.000 -0.033 0.000 1.006 17 Q CA 0.183 55.971 55.803 -0.024 0.000 0.896 17 Q CB 0.637 29.366 28.738 -0.014 0.000 1.186 17 Q HN 0.943 nan 8.270 nan 0.000 0.392 18 A N 3.363 126.161 122.820 -0.036 0.000 2.483 18 A HA 0.354 4.672 4.320 -0.003 0.000 0.238 18 A C -0.477 177.085 177.584 -0.038 0.000 1.070 18 A CA -0.208 51.803 52.037 -0.044 0.000 0.770 18 A CB 0.657 19.632 19.000 -0.042 0.000 1.008 18 A HN 0.680 nan 8.150 nan 0.000 0.497 19 V N 2.486 122.372 119.914 -0.045 0.000 2.841 19 V HA 0.631 4.749 4.120 -0.003 0.000 0.310 19 V C -1.258 174.804 176.094 -0.053 0.000 1.090 19 V CA -1.134 61.142 62.300 -0.040 0.000 0.930 19 V CB 2.156 33.962 31.823 -0.030 0.000 1.014 19 V HN 0.891 nan 8.190 nan 0.000 0.425 20 N N 5.394 124.066 118.700 -0.047 0.000 2.443 20 N HA 0.738 5.476 4.740 -0.003 0.000 0.295 20 N C -0.980 174.500 175.510 -0.050 0.000 1.076 20 N CA -0.298 52.721 53.050 -0.052 0.000 0.919 20 N CB 1.882 40.349 38.487 -0.034 0.000 1.176 20 N HN 0.754 nan 8.380 nan 0.000 0.487 21 L N 0.701 121.887 121.223 -0.062 0.000 2.333 21 L HA 0.646 4.983 4.340 -0.003 0.000 0.263 21 L C 0.029 176.963 176.870 0.106 0.000 1.014 21 L CA -0.941 53.889 54.840 -0.018 0.000 0.820 21 L CB 2.648 44.615 42.059 -0.153 0.000 1.352 21 L HN 0.462 nan 8.230 nan 0.000 0.421 22 R N 0.977 121.593 120.500 0.192 0.000 2.626 22 R HA 0.661 4.999 4.340 -0.003 0.000 0.274 22 R C -2.023 174.403 176.300 0.210 0.000 1.031 22 R CA -0.482 55.746 56.100 0.214 0.000 0.898 22 R CB 2.027 32.383 30.300 0.094 0.000 1.222 22 R HN 0.724 nan 8.270 nan 0.000 0.455 23 c N 5.504 124.190 118.600 0.142 0.000 2.547 23 c HA 0.680 5.248 4.570 -0.003 0.000 0.313 23 c C -1.096 172.974 174.090 -0.033 0.000 1.191 23 c CA -0.674 55.662 56.329 0.012 0.000 1.474 23 c CB 1.186 43.587 42.510 -0.181 0.000 2.081 23 c HN 0.767 nan 8.230 nan 0.000 0.476 24 I N 5.828 126.381 120.570 -0.029 0.000 2.406 24 I HA 0.370 4.538 4.170 -0.003 0.000 0.290 24 I C -0.115 175.977 176.117 -0.042 0.000 0.999 24 I CA -0.539 60.742 61.300 -0.032 0.000 1.124 24 I CB 1.438 39.428 38.000 -0.017 0.000 1.289 24 I HN 0.626 nan 8.210 nan 0.000 0.441 25 L N 7.824 129.017 121.223 -0.051 0.000 2.319 25 L HA 0.236 4.574 4.340 -0.003 0.000 0.280 25 L C 1.064 177.915 176.870 -0.033 0.000 1.099 25 L CA 0.570 55.383 54.840 -0.046 0.000 0.828 25 L CB 0.418 42.445 42.059 -0.054 0.000 1.150 25 L HN 0.514 nan 8.230 nan 0.000 0.442 26 K N 2.324 122.708 120.400 -0.027 0.000 2.308 26 K HA 0.165 4.483 4.320 -0.003 0.000 0.197 26 K C 0.114 176.700 176.600 -0.023 0.000 1.049 26 K CA 0.201 56.474 56.287 -0.023 0.000 0.991 26 K CB 0.236 32.724 32.500 -0.020 0.000 0.836 26 K HN 0.481 nan 8.250 nan 0.000 0.500 27 N N 0.196 118.882 118.700 -0.024 0.000 2.442 27 N HA 0.040 4.778 4.740 -0.003 0.000 0.274 27 N C -0.240 175.261 175.510 -0.015 0.000 1.002 27 N CA -0.164 52.873 53.050 -0.022 0.000 0.910 27 N CB 1.706 40.176 38.487 -0.030 0.000 1.244 27 N HN -0.038 nan 8.380 nan 0.000 0.492 28 S N 2.065 117.757 115.700 -0.014 0.000 2.631 28 S HA 0.042 4.510 4.470 -0.003 0.000 0.217 28 S C 0.632 175.232 174.600 0.001 0.000 0.958 28 S CA 0.044 58.236 58.200 -0.014 0.000 0.920 28 S CB -0.123 63.064 63.200 -0.021 0.000 0.776 28 S HN 0.600 nan 8.310 nan 0.000 0.517 29 Q N 2.435 122.242 119.800 0.012 0.000 2.945 29 Q HA 0.210 4.548 4.340 -0.003 0.000 0.323 29 Q C -1.785 174.256 176.000 0.067 0.000 1.188 29 Q CA -0.576 55.248 55.803 0.035 0.000 0.929 29 Q CB 0.178 28.932 28.738 0.027 0.000 1.531 29 Q HN 0.618 nan 8.270 nan 0.000 0.444 30 P HA -0.038 nan 4.420 nan 0.000 0.535 30 P C -1.081 176.118 177.300 -0.168 0.000 0.833 30 P CA 0.077 63.124 63.100 -0.089 0.000 2.509 30 P CB -0.410 31.189 31.700 -0.169 0.000 1.141 31 W N 2.798 124.096 121.300 -0.003 0.000 2.529 31 W HA 0.480 5.139 4.660 -0.002 0.000 0.319 31 W C 0.648 177.156 176.519 -0.019 0.000 1.362 31 W CA 0.382 57.729 57.345 0.003 0.000 1.348 31 W CB 0.116 29.588 29.460 0.020 0.000 1.403 31 W HN -0.210 nan 8.180 nan 0.000 0.519 32 M N 3.298 122.950 119.600 0.087 0.000 2.311 32 M HA 0.422 4.900 4.480 -0.003 0.000 0.325 32 M C -0.140 176.148 176.300 -0.019 0.000 1.061 32 M CA -0.308 54.974 55.300 -0.031 0.000 0.957 32 M CB 1.845 34.346 32.600 -0.164 0.000 1.646 32 M HN 0.133 nan 8.290 nan 0.000 0.434 33 S N 1.128 116.802 115.700 -0.043 0.000 2.600 33 S HA 0.608 5.076 4.470 -0.003 0.000 0.300 33 S C -1.715 172.812 174.600 -0.123 0.000 1.087 33 S CA -0.769 57.457 58.200 0.043 0.000 0.965 33 S CB 1.278 64.682 63.200 0.340 0.000 1.089 33 S HN 0.613 nan 8.310 nan 0.000 0.496 34 W N 1.298 122.616 121.300 0.030 0.000 2.429 34 W HA 0.586 5.244 4.660 -0.004 0.000 0.314 34 W C -1.022 175.406 176.519 -0.152 0.000 1.062 34 W CA -0.507 56.837 57.345 -0.002 0.000 1.211 34 W CB 0.781 30.226 29.460 -0.024 0.000 1.305 34 W HN 0.544 nan 8.180 nan 0.000 0.476 35 Y N 1.803 122.272 120.300 0.281 0.000 2.429 35 Y HA 0.298 4.846 4.550 -0.004 0.000 0.342 35 Y C 0.114 176.167 175.900 0.255 0.000 1.004 35 Y CA -1.147 57.092 58.100 0.232 0.000 1.075 35 Y CB 2.076 40.749 38.460 0.356 0.000 1.214 35 Y HN 0.390 nan 8.280 nan 0.000 0.455 36 Q N 2.091 122.043 119.800 0.254 0.000 2.312 36 Q HA 0.495 4.833 4.340 -0.003 0.000 0.263 36 Q C -1.406 174.772 176.000 0.296 0.000 0.995 36 Q CA -1.077 54.864 55.803 0.228 0.000 0.853 36 Q CB 2.266 31.053 28.738 0.081 0.000 1.300 36 Q HN 0.665 nan 8.270 nan 0.000 0.448 37 Q N 2.650 122.640 119.800 0.318 0.000 2.333 37 Q HA 0.203 4.541 4.340 -0.003 0.000 0.265 37 Q C -1.132 174.977 176.000 0.182 0.000 0.989 37 Q CA -0.734 55.231 55.803 0.269 0.000 0.842 37 Q CB 1.143 30.101 28.738 0.367 0.000 1.262 37 Q HN 0.848 nan 8.270 nan 0.000 0.451 38 D N 2.129 122.612 120.400 0.139 0.000 2.478 38 D HA 0.026 4.664 4.640 -0.003 0.000 0.269 38 D C 0.958 177.311 176.300 0.088 0.000 1.232 38 D CA -0.402 53.660 54.000 0.104 0.000 1.059 38 D CB 0.620 41.472 40.800 0.086 0.000 1.104 38 D HN 0.577 nan 8.370 nan 0.000 0.566 39 L N -1.038 120.225 121.223 0.066 0.000 2.265 39 L HA -0.139 4.199 4.340 -0.003 0.000 0.215 39 L C 1.700 178.598 176.870 0.048 0.000 1.117 39 L CA 0.885 55.757 54.840 0.054 0.000 0.782 39 L CB -0.550 41.532 42.059 0.039 0.000 0.914 39 L HN 0.424 nan 8.230 nan 0.000 0.441 40 Q N -0.327 119.502 119.800 0.048 0.000 2.228 40 Q HA 0.048 4.386 4.340 -0.003 0.000 0.211 40 Q C -0.022 176.006 176.000 0.046 0.000 0.890 40 Q CA -0.042 55.786 55.803 0.041 0.000 0.953 40 Q CB 0.322 29.080 28.738 0.033 0.000 1.053 40 Q HN 0.253 nan 8.270 nan 0.000 0.471 41 K N -0.847 119.590 120.400 0.063 0.000 3.553 41 K HA -0.196 4.121 4.320 -0.003 0.000 0.303 41 K C 0.127 176.768 176.600 0.068 0.000 1.327 41 K CA 1.102 57.430 56.287 0.067 0.000 0.983 41 K CB -1.948 30.578 32.500 0.042 0.000 1.275 41 K HN 0.481 nan 8.250 nan 0.000 0.453 42 Q N 1.937 121.781 119.800 0.073 0.000 2.262 42 Q HA 0.248 4.586 4.340 -0.003 0.000 0.272 42 Q C -0.346 175.726 176.000 0.119 0.000 1.076 42 Q CA -0.009 55.841 55.803 0.080 0.000 0.905 42 Q CB 0.409 29.190 28.738 0.072 0.000 1.182 42 Q HN 0.130 nan 8.270 nan 0.000 0.390 43 L N 4.182 125.481 121.223 0.127 0.000 2.371 43 L HA 0.413 4.751 4.340 -0.003 0.000 0.272 43 L C -0.243 176.779 176.870 0.252 0.000 1.124 43 L CA 0.502 55.467 54.840 0.209 0.000 0.816 43 L CB 1.015 43.171 42.059 0.162 0.000 1.129 43 L HN 0.824 nan 8.230 nan 0.000 0.448 44 Q N 2.478 122.464 119.800 0.310 0.000 2.309 44 Q HA 0.151 4.489 4.340 -0.003 0.000 0.273 44 Q C -1.509 174.572 176.000 0.134 0.000 1.040 44 Q CA -0.771 55.178 55.803 0.243 0.000 0.834 44 Q CB 1.720 30.540 28.738 0.137 0.000 1.345 44 Q HN 0.592 nan 8.270 nan 0.000 0.414 45 W N 5.518 126.681 121.300 -0.227 0.000 2.181 45 W HA 0.206 4.864 4.660 -0.003 0.000 0.335 45 W C -0.651 175.565 176.519 -0.505 0.000 1.310 45 W CA 0.309 57.176 57.345 -0.796 0.000 1.226 45 W CB 0.494 29.633 29.460 -0.535 0.000 1.155 45 W HN 0.771 nan 8.180 nan 0.000 0.565 46 L N 3.702 124.035 121.223 -1.485 0.000 2.588 46 L HA 0.403 4.741 4.340 -0.003 0.000 0.194 46 L C -0.245 175.181 176.870 -2.406 0.000 1.070 46 L CA -0.116 53.728 54.840 -1.660 0.000 0.852 46 L CB -0.215 41.128 42.059 -1.194 0.000 1.199 46 L HN 0.272 nan 8.230 nan 0.000 0.486 47 F N -1.043 118.063 119.950 -1.406 0.000 2.631 47 F HA 0.461 4.986 4.527 -0.003 0.000 0.308 47 F C -0.507 175.197 175.800 -0.160 0.000 1.097 47 F CA -0.713 56.900 58.000 -0.646 0.000 0.952 47 F CB 2.280 41.172 39.000 -0.179 0.000 1.307 47 F HN -0.390 nan 8.300 nan 0.000 0.450 48 T N 3.575 118.404 114.554 0.459 0.000 2.881 48 T HA 0.627 4.975 4.350 -0.003 0.000 0.291 48 T C -1.072 173.819 174.700 0.318 0.000 0.990 48 T CA -0.523 61.843 62.100 0.444 0.000 0.976 48 T CB 0.940 70.168 68.868 0.600 0.000 0.970 48 T HN 0.352 nan 8.240 nan 0.000 0.438 49 L N 3.538 124.860 121.223 0.165 0.000 2.372 49 L HA 0.530 4.868 4.340 -0.003 0.000 0.273 49 L C 0.967 177.787 176.870 -0.085 0.000 0.989 49 L CA -0.842 54.026 54.840 0.048 0.000 0.841 49 L CB 1.961 44.018 42.059 -0.004 0.000 1.225 49 L HN 0.437 nan 8.230 nan 0.000 0.414 50 R N 1.252 121.637 120.500 -0.192 0.000 2.105 50 R HA 0.189 4.527 4.340 -0.003 0.000 0.214 50 R C 0.269 176.362 176.300 -0.346 0.000 1.091 50 R CA 0.799 56.598 56.100 -0.502 0.000 1.007 50 R CB 0.401 30.113 30.300 -0.979 0.000 0.912 50 R HN 0.550 nan 8.270 nan 0.000 0.450 51 S N 1.823 117.396 115.700 -0.212 0.000 2.509 51 S HA 0.502 4.970 4.470 -0.003 0.000 0.297 51 S C -2.720 171.819 174.600 -0.101 0.000 1.118 51 S CA -1.494 56.616 58.200 -0.150 0.000 1.074 51 S CB 1.950 65.083 63.200 -0.111 0.000 1.038 51 S HN 0.046 nan 8.310 nan 0.000 0.498 52 P HA 0.177 nan 4.420 nan 0.000 0.262 52 P C 0.984 178.255 177.300 -0.049 0.000 1.182 52 P CA 1.149 64.210 63.100 -0.064 0.000 0.761 52 P CB 0.170 31.836 31.700 -0.056 0.000 0.795 53 G N 2.368 111.142 108.800 -0.042 0.000 2.213 53 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.236 53 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.236 53 G C -0.079 174.802 174.900 -0.031 0.000 0.991 53 G CA -0.402 44.679 45.100 -0.033 0.000 0.629 53 G HN 0.489 nan 8.290 nan 0.000 0.517 54 D N 1.495 121.873 120.400 -0.038 0.000 2.434 54 D HA 0.432 5.070 4.640 -0.003 0.000 0.252 54 D C 0.456 176.731 176.300 -0.042 0.000 1.185 54 D CA 0.789 54.772 54.000 -0.029 0.000 0.886 54 D CB 0.876 41.659 40.800 -0.029 0.000 1.148 54 D HN 0.385 nan 8.370 nan 0.000 0.483 55 K N 1.935 122.313 120.400 -0.037 0.000 2.318 55 K HA 0.531 4.849 4.320 -0.003 0.000 0.249 55 K C -0.663 175.900 176.600 -0.061 0.000 0.942 55 K CA -0.701 55.548 56.287 -0.063 0.000 0.808 55 K CB 2.194 34.670 32.500 -0.040 0.000 1.189 55 K HN 0.483 nan 8.250 nan 0.000 0.428 56 E N 1.170 121.289 120.200 -0.135 0.000 2.396 56 E HA 0.296 4.644 4.350 -0.003 0.000 0.280 56 E C -1.836 174.746 176.600 -0.031 0.000 1.065 56 E CA -0.896 55.476 56.400 -0.047 0.000 0.831 56 E CB 1.660 31.404 29.700 0.073 0.000 1.272 56 E HN 0.293 nan 8.360 nan 0.000 0.443 57 V N 0.222 120.253 119.914 0.195 0.000 2.864 57 V HA 0.931 5.049 4.120 -0.003 0.000 0.314 57 V C -0.942 175.372 176.094 0.366 0.000 1.073 57 V CA -0.656 61.805 62.300 0.267 0.000 0.956 57 V CB 1.716 33.619 31.823 0.133 0.000 1.023 57 V HN 0.782 nan 8.190 nan 0.000 0.435 58 K N 1.618 122.215 120.400 0.327 0.000 2.592 58 K HA 0.490 4.808 4.320 -0.003 0.000 0.265 58 K C -1.191 175.486 176.600 0.129 0.000 1.006 58 K CA -0.042 56.315 56.287 0.117 0.000 0.907 58 K CB 1.948 34.300 32.500 -0.246 0.000 1.309 58 K HN 0.881 nan 8.250 nan 0.000 0.452 59 S N 3.998 119.734 115.700 0.061 0.000 2.465 59 S HA 0.477 4.945 4.470 -0.003 0.000 0.279 59 S C -0.793 173.824 174.600 0.029 0.000 1.201 59 S CA -0.542 57.673 58.200 0.026 0.000 1.053 59 S CB 0.362 63.566 63.200 0.007 0.000 0.953 59 S HN 0.461 nan 8.310 nan 0.000 0.488 60 L N 4.895 126.141 121.223 0.038 0.000 2.313 60 L HA 0.585 4.923 4.340 -0.003 0.000 0.268 60 L C -2.321 174.555 176.870 0.010 0.000 1.010 60 L CA -2.257 52.612 54.840 0.049 0.000 0.814 60 L CB 0.797 42.938 42.059 0.138 0.000 1.304 60 L HN 0.323 nan 8.230 nan 0.000 0.441 61 P HA 0.258 nan 4.420 nan 0.000 0.261 61 P C 0.435 177.733 177.300 -0.004 0.000 1.203 61 P CA 0.788 63.891 63.100 0.005 0.000 0.767 61 P CB 0.354 32.064 31.700 0.017 0.000 0.785 62 G N 2.006 110.788 108.800 -0.030 0.000 2.213 62 G HA2 0.053 4.011 3.960 -0.003 0.000 0.226 62 G HA3 0.053 4.011 3.960 -0.003 0.000 0.226 62 G C 0.084 174.927 174.900 -0.095 0.000 0.992 62 G CA -0.050 45.026 45.100 -0.041 0.000 0.632 62 G HN 0.919 nan 8.290 nan 0.000 0.511 63 A N -0.452 122.270 122.820 -0.162 0.000 2.594 63 A HA 0.640 4.958 4.320 -0.003 0.000 0.296 63 A C -1.959 175.335 177.584 -0.482 0.000 1.061 63 A CA -0.275 51.549 52.037 -0.355 0.000 0.689 63 A CB 1.288 19.992 19.000 -0.492 0.000 1.280 63 A HN 0.168 nan 8.150 nan 0.000 0.406 64 D N 1.025 121.125 120.400 -0.501 0.000 2.391 64 D HA 0.524 5.161 4.640 -0.003 0.000 0.245 64 D C -1.426 174.644 176.300 -0.384 0.000 1.069 64 D CA 0.422 54.215 54.000 -0.344 0.000 0.831 64 D CB 1.412 42.117 40.800 -0.158 0.000 1.204 64 D HN 0.449 nan 8.370 nan 0.000 0.503 65 Y N 0.891 121.209 120.300 0.029 0.000 2.446 65 Y HA 0.520 5.068 4.550 -0.004 0.000 0.338 65 Y C -0.014 175.940 175.900 0.089 0.000 1.055 65 Y CA -1.252 56.889 58.100 0.069 0.000 1.101 65 Y CB 2.012 40.591 38.460 0.199 0.000 1.221 65 Y HN 0.218 nan 8.280 nan 0.000 0.460 66 L N 2.508 123.803 121.223 0.120 0.000 2.470 66 L HA 0.945 5.283 4.340 -0.003 0.000 0.268 66 L C -1.456 175.267 176.870 -0.244 0.000 0.964 66 L CA -0.614 54.188 54.840 -0.065 0.000 0.839 66 L CB 1.554 43.590 42.059 -0.038 0.000 1.276 66 L HN 0.634 nan 8.230 nan 0.000 0.403 67 A N 2.812 125.335 122.820 -0.496 0.000 2.371 67 A HA 0.923 5.241 4.320 -0.003 0.000 0.311 67 A C -0.768 176.658 177.584 -0.263 0.000 1.068 67 A CA -0.430 51.321 52.037 -0.477 0.000 0.744 67 A CB 1.547 19.953 19.000 -0.989 0.000 1.239 67 A HN 0.696 nan 8.150 nan 0.000 0.435 68 T N 1.336 115.835 114.554 -0.091 0.000 2.881 68 T HA 0.461 4.808 4.350 -0.003 0.000 0.290 68 T C -0.365 174.323 174.700 -0.019 0.000 1.000 68 T CA -0.512 61.553 62.100 -0.059 0.000 0.978 68 T CB 1.331 70.174 68.868 -0.041 0.000 0.997 68 T HN 0.630 nan 8.240 nan 0.000 0.443 69 R N 2.825 123.299 120.500 -0.044 0.000 2.248 69 R HA 0.440 4.778 4.340 -0.003 0.000 0.337 69 R C 0.512 176.786 176.300 -0.044 0.000 1.085 69 R CA -0.125 55.944 56.100 -0.052 0.000 0.934 69 R CB -0.522 29.733 30.300 -0.075 0.000 1.034 69 R HN 0.518 nan 8.270 nan 0.000 0.465 70 V N 2.654 122.549 119.914 -0.033 0.000 2.374 70 V HA 0.032 4.150 4.120 -0.003 0.000 0.241 70 V C 1.011 177.083 176.094 -0.035 0.000 1.034 70 V CA 1.916 64.199 62.300 -0.028 0.000 1.037 70 V CB -0.152 31.662 31.823 -0.016 0.000 0.682 70 V HN 0.937 nan 8.190 nan 0.000 0.463 71 T N -4.440 110.090 114.554 -0.040 0.000 2.742 71 T HA 0.270 4.618 4.350 -0.003 0.000 0.282 71 T C 0.379 175.043 174.700 -0.060 0.000 1.025 71 T CA -0.415 61.658 62.100 -0.045 0.000 1.020 71 T CB 1.505 70.352 68.868 -0.036 0.000 1.317 71 T HN 0.053 nan 8.240 nan 0.000 0.538 72 D N 0.791 121.154 120.400 -0.062 0.000 2.351 72 D HA -0.030 4.608 4.640 -0.003 0.000 0.216 72 D C 1.722 177.978 176.300 -0.074 0.000 0.968 72 D CA 1.919 55.873 54.000 -0.077 0.000 0.899 72 D CB -0.025 40.734 40.800 -0.070 0.000 0.907 72 D HN 0.821 nan 8.370 nan 0.000 0.514 73 T N -3.560 110.959 114.554 -0.059 0.000 2.975 73 T HA 0.134 4.482 4.350 -0.003 0.000 0.261 73 T C 0.609 175.276 174.700 -0.055 0.000 0.984 73 T CA -0.426 61.641 62.100 -0.056 0.000 0.911 73 T CB 1.166 70.009 68.868 -0.042 0.000 1.127 73 T HN -0.119 nan 8.240 nan 0.000 0.514 74 E N 1.021 121.192 120.200 -0.048 0.000 2.151 74 E HA 0.549 4.897 4.350 -0.003 0.000 0.275 74 E C -1.775 174.803 176.600 -0.037 0.000 0.936 74 E CA -0.770 55.609 56.400 -0.034 0.000 0.777 74 E CB 1.516 31.206 29.700 -0.017 0.000 1.108 74 E HN 0.254 nan 8.360 nan 0.000 0.401 75 L N 4.428 125.630 121.223 -0.036 0.000 2.365 75 L HA 0.527 4.865 4.340 -0.003 0.000 0.273 75 L C -0.935 176.037 176.870 0.169 0.000 1.000 75 L CA -0.357 54.474 54.840 -0.015 0.000 0.819 75 L CB 1.480 43.421 42.059 -0.198 0.000 1.284 75 L HN 0.485 nan 8.230 nan 0.000 0.418 76 R N 3.403 124.052 120.500 0.247 0.000 2.892 76 R HA 0.824 5.162 4.340 -0.003 0.000 0.265 76 R C -1.835 174.643 176.300 0.297 0.000 1.025 76 R CA -1.125 55.142 56.100 0.279 0.000 0.982 76 R CB 2.065 32.423 30.300 0.097 0.000 1.185 76 R HN 0.548 nan 8.270 nan 0.000 0.484 77 L N 1.068 122.294 121.223 0.006 0.000 2.562 77 L HA 0.277 4.615 4.340 -0.003 0.000 0.266 77 L C -1.466 175.277 176.870 -0.211 0.000 0.949 77 L CA -0.096 54.540 54.840 -0.339 0.000 0.879 77 L CB 2.184 43.557 42.059 -1.143 0.000 1.278 77 L HN 0.530 nan 8.230 nan 0.000 0.404 78 Q N 2.656 122.374 119.800 -0.137 0.000 2.290 78 Q HA 0.615 4.953 4.340 -0.003 0.000 0.259 78 Q C -1.124 174.853 176.000 -0.038 0.000 0.941 78 Q CA -0.408 55.347 55.803 -0.080 0.000 0.912 78 Q CB 2.568 31.270 28.738 -0.059 0.000 1.244 78 Q HN 0.535 nan 8.270 nan 0.000 0.441 79 V N 2.664 122.544 119.914 -0.057 0.000 2.357 79 V HA 0.803 4.921 4.120 -0.003 0.000 0.284 79 V C -0.936 175.076 176.094 -0.137 0.000 1.018 79 V CA -0.248 61.992 62.300 -0.100 0.000 0.841 79 V CB 0.863 32.657 31.823 -0.050 0.000 0.991 79 V HN 0.842 nan 8.190 nan 0.000 0.437 80 A N 5.001 127.712 122.820 -0.181 0.000 2.299 80 A HA 0.697 5.014 4.320 -0.003 0.000 0.332 80 A C 0.655 178.146 177.584 -0.155 0.000 1.131 80 A CA -0.349 51.607 52.037 -0.135 0.000 0.844 80 A CB 0.564 19.503 19.000 -0.101 0.000 1.251 80 A HN 1.248 nan 8.150 nan 0.000 0.486 81 N N -0.785 117.852 118.700 -0.105 0.000 2.725 81 N HA -0.145 4.593 4.740 -0.003 0.000 0.249 81 N C -0.158 175.293 175.510 -0.097 0.000 1.103 81 N CA 1.247 54.242 53.050 -0.091 0.000 0.707 81 N CB -1.270 37.162 38.487 -0.091 0.000 1.043 81 N HN 0.808 nan 8.380 nan 0.000 0.553 82 M N 1.042 120.584 119.600 -0.097 0.000 2.268 82 M HA 0.014 4.492 4.480 -0.003 0.000 0.349 82 M C 1.533 177.801 176.300 -0.055 0.000 1.485 82 M CA 0.538 55.785 55.300 -0.089 0.000 1.094 82 M CB 0.486 33.042 32.600 -0.073 0.000 1.843 82 M HN 0.288 nan 8.290 nan 0.000 0.460 83 S N 3.453 119.123 115.700 -0.049 0.000 2.497 83 S HA 0.173 4.641 4.470 -0.003 0.000 0.221 83 S C 0.197 174.787 174.600 -0.017 0.000 1.037 83 S CA -0.155 58.027 58.200 -0.030 0.000 0.920 83 S CB 0.478 63.661 63.200 -0.029 0.000 0.800 83 S HN 0.784 nan 8.310 nan 0.000 0.505 84 Q N 0.449 120.241 119.800 -0.012 0.000 2.451 84 Q HA 0.705 5.043 4.340 -0.003 0.000 0.281 84 Q C 0.050 176.056 176.000 0.010 0.000 1.099 84 Q CA -0.205 55.599 55.803 0.002 0.000 0.806 84 Q CB 1.484 30.228 28.738 0.009 0.000 1.419 84 Q HN 0.369 nan 8.270 nan 0.000 0.427 85 G N 1.032 109.842 108.800 0.017 0.000 2.699 85 G HA2 0.510 4.468 3.960 -0.003 0.000 0.246 85 G HA3 0.510 4.468 3.960 -0.003 0.000 0.246 85 G C -0.638 174.289 174.900 0.044 0.000 1.219 85 G CA -0.162 44.955 45.100 0.028 0.000 0.866 85 G HN 0.634 nan 8.290 nan 0.000 0.572 86 R N -1.496 119.038 120.500 0.056 0.000 2.828 86 R HA 0.496 4.834 4.340 -0.003 0.000 0.280 86 R C -1.066 175.275 176.300 0.069 0.000 1.020 86 R CA -0.438 55.709 56.100 0.079 0.000 0.855 86 R CB 0.381 30.743 30.300 0.103 0.000 1.278 86 R HN 0.876 nan 8.270 nan 0.000 0.495 91 Y N 1.721 122.266 120.300 0.410 0.000 2.341 91 Y HA 0.537 5.086 4.550 -0.002 0.000 0.337 91 Y C 0.399 176.527 175.900 0.380 0.000 1.014 91 Y CA -0.174 58.173 58.100 0.411 0.000 1.111 91 Y CB 1.776 40.532 38.460 0.492 0.000 1.194 91 Y HN 0.612 nan 8.280 nan 0.000 0.462 92 c N 3.895 122.672 118.600 0.296 0.000 2.463 92 c HA 0.741 5.309 4.570 -0.003 0.000 0.380 92 c C 0.349 174.349 174.090 -0.150 0.000 1.264 92 c CA -0.023 56.202 56.329 -0.174 0.000 2.161 92 c CB -0.888 41.403 42.510 -0.364 0.000 2.515 92 c HN 0.942 nan 8.230 nan 0.000 0.565 93 T N 2.928 117.329 114.554 -0.254 0.000 2.916 93 T HA 0.776 5.124 4.350 -0.003 0.000 0.292 93 T C -0.418 174.192 174.700 -0.150 0.000 1.055 93 T CA -0.593 61.314 62.100 -0.322 0.000 1.009 93 T CB 0.942 69.403 68.868 -0.677 0.000 1.118 93 T HN 1.270 nan 8.240 nan 0.000 0.497 94 C N 0.293 119.555 119.300 -0.062 0.000 2.802 94 C HA 0.992 5.449 4.460 -0.003 0.000 0.307 94 C C -0.222 174.837 174.990 0.115 0.000 1.222 94 C CA -0.530 58.515 59.018 0.045 0.000 1.580 94 C CB 0.881 28.651 27.740 0.051 0.000 2.119 94 C HN 1.364 nan 8.230 nan 0.000 0.479 95 S N 0.736 116.538 115.700 0.169 0.000 2.596 95 S HA 0.721 5.189 4.470 -0.003 0.000 0.270 95 S C 0.341 175.076 174.600 0.226 0.000 1.155 95 S CA 0.178 58.474 58.200 0.161 0.000 0.827 95 S CB 1.447 64.677 63.200 0.050 0.000 1.130 95 S HN 2.206 nan 8.310 nan 0.000 0.467 96 A N 1.310 124.233 122.820 0.172 0.000 2.123 96 A HA 0.368 4.686 4.320 -0.003 0.000 0.214 96 A C 0.546 178.255 177.584 0.209 0.000 1.152 96 A CA 0.886 53.037 52.037 0.191 0.000 0.728 96 A CB -0.439 18.638 19.000 0.129 0.000 0.814 96 A HN 0.805 nan 8.150 nan 0.000 0.464 97 D N -3.235 117.159 120.400 -0.010 0.000 2.713 97 D HA 0.209 4.847 4.640 -0.003 0.000 0.306 97 D C 0.598 176.412 176.300 -0.811 0.000 1.299 97 D CA -0.312 53.463 54.000 -0.374 0.000 0.823 97 D CB 0.595 41.304 40.800 -0.151 0.000 1.353 97 D HN 0.131 nan 8.370 nan 0.000 0.447 98 R N -0.540 119.280 120.500 -1.133 0.000 2.246 98 R HA 0.238 4.576 4.340 -0.003 0.000 0.199 98 R C 0.273 176.290 176.300 -0.472 0.000 0.984 98 R CA 0.252 55.766 56.100 -0.978 0.000 1.015 98 R CB 0.050 29.583 30.300 -1.279 0.000 0.930 98 R HN 0.017 nan 8.270 nan 0.000 0.475 99 V N 1.866 121.573 119.914 -0.345 0.000 2.427 99 V HA 0.539 4.656 4.120 -0.003 0.000 0.286 99 V C 0.744 176.738 176.094 -0.167 0.000 1.034 99 V CA -0.054 62.118 62.300 -0.213 0.000 0.893 99 V CB 0.922 32.651 31.823 -0.158 0.000 0.982 99 V HN 0.646 nan 8.190 nan 0.000 0.452 106 L N 2.864 123.873 121.223 -0.357 0.000 2.305 106 L HA 0.507 4.845 4.340 -0.003 0.000 0.281 106 L C -0.864 175.754 176.870 -0.421 0.000 1.085 106 L CA -0.460 54.198 54.840 -0.303 0.000 0.813 106 L CB 0.531 42.469 42.059 -0.202 0.000 1.157 106 L HN 0.737 nan 8.230 nan 0.000 0.436 107 Y N 2.202 122.496 120.300 -0.011 0.000 2.377 107 Y HA 0.397 4.946 4.550 -0.003 0.000 0.339 107 Y C -0.086 175.818 175.900 0.005 0.000 1.011 107 Y CA -0.461 57.685 58.100 0.076 0.000 1.093 107 Y CB 1.612 40.102 38.460 0.050 0.000 1.201 107 Y HN 0.298 nan 8.280 nan 0.000 0.455 108 F N 1.411 121.424 119.950 0.105 0.000 2.394 108 F HA 0.508 5.033 4.527 -0.003 0.000 0.340 108 F C 1.144 177.026 175.800 0.136 0.000 1.105 108 F CA -0.575 57.468 58.000 0.072 0.000 1.124 108 F CB 1.034 40.004 39.000 -0.050 0.000 1.145 108 F HN 0.662 nan 8.300 nan 0.000 0.505 109 G N 1.879 110.842 108.800 0.270 0.000 2.529 109 G HA2 0.109 4.067 3.960 -0.003 0.000 0.277 109 G HA3 0.109 4.067 3.960 -0.003 0.000 0.277 109 G C 0.279 175.397 174.900 0.363 0.000 1.383 109 G CA -0.343 44.905 45.100 0.247 0.000 1.050 109 G HN 0.724 nan 8.290 nan 0.000 0.526 110 E N -0.705 119.655 120.200 0.266 0.000 2.474 110 E HA 0.386 4.734 4.350 -0.003 0.000 0.194 110 E C 1.035 177.771 176.600 0.227 0.000 1.041 110 E CA 0.520 57.077 56.400 0.262 0.000 0.874 110 E CB 0.260 30.058 29.700 0.163 0.000 0.914 110 E HN 1.081 nan 8.360 nan 0.000 0.498 111 G N 0.307 109.178 108.800 0.118 0.000 2.777 111 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.686 111 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.686 111 G C -0.293 174.543 174.900 -0.106 0.000 1.177 111 G CA -0.427 44.495 45.100 -0.297 0.000 0.775 111 G HN 0.060 nan 8.290 nan 0.000 0.613 112 S N 0.978 116.623 115.700 -0.091 0.000 2.461 112 S HA 0.460 4.928 4.470 -0.003 0.000 0.322 112 S C 0.642 175.234 174.600 -0.014 0.000 1.063 112 S CA -0.600 57.594 58.200 -0.010 0.000 1.120 112 S CB 0.956 64.165 63.200 0.015 0.000 0.968 112 S HN 0.773 nan 8.310 nan 0.000 0.467 113 R N 4.561 125.100 120.500 0.065 0.000 2.248 113 R HA 0.345 4.683 4.340 -0.003 0.000 0.328 113 R C -0.912 175.458 176.300 0.117 0.000 1.067 113 R CA -0.243 55.908 56.100 0.086 0.000 0.924 113 R CB 0.098 30.475 30.300 0.129 0.000 1.013 113 R HN 0.538 nan 8.270 nan 0.000 0.454 114 L N 6.872 128.137 121.223 0.070 0.000 2.295 114 L HA 0.501 4.839 4.340 -0.003 0.000 0.285 114 L C 0.160 177.061 176.870 0.052 0.000 1.035 114 L CA -0.687 54.192 54.840 0.065 0.000 0.806 114 L CB 1.176 43.260 42.059 0.040 0.000 1.214 114 L HN 0.612 nan 8.230 nan 0.000 0.426 115 I N 2.164 122.765 120.570 0.052 0.000 3.690 115 I HA 0.759 4.927 4.170 -0.003 0.000 0.280 115 I C -0.357 175.773 176.117 0.022 0.000 1.145 115 I CA -1.032 60.286 61.300 0.030 0.000 1.144 115 I CB 2.339 40.350 38.000 0.018 0.000 1.378 115 I HN 0.356 nan 8.210 nan 0.000 0.478 116 V N 0.000 119.916 119.914 0.004 0.000 2.409 116 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 116 V CA 0.000 62.301 62.300 0.002 0.000 1.235 116 V CB 0.000 31.826 31.823 0.006 0.000 1.184 116 V HN 0.000 nan 8.190 nan 0.000 0.556