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 2xg8_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFGRQK GQTERYRGSE DATA SEQUENCE YTVEFLQKLK LEIVVEDAQV DTVIDKIVAA ARTGEIGDGK IFVSPVDQTI DATA SEQUENCE RIRTGEKNAD AI 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 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 K N 2.864 123.270 120.400 0.011 0.000 2.435 2 K HA 0.563 4.885 4.320 0.002 0.000 0.251 2 K C -1.547 175.064 176.600 0.018 0.000 0.954 2 K CA -1.103 55.193 56.287 0.016 0.000 0.820 2 K CB 3.100 35.611 32.500 0.018 0.000 1.292 2 K HN 0.565 nan 8.250 nan 0.000 0.436 3 K N 2.643 123.057 120.400 0.024 0.000 2.185 3 K HA 0.396 4.717 4.320 0.002 0.000 0.269 3 K C -0.938 175.687 176.600 0.043 0.000 0.987 3 K CA -0.467 55.837 56.287 0.029 0.000 0.865 3 K CB 0.743 33.259 32.500 0.027 0.000 1.090 3 K HN 0.501 nan 8.250 nan 0.000 0.450 4 I N 4.245 124.839 120.570 0.040 0.000 2.328 4 I HA 0.167 4.338 4.170 0.002 0.000 0.287 4 I C -0.281 175.873 176.117 0.061 0.000 1.012 4 I CA -0.482 60.846 61.300 0.047 0.000 1.195 4 I CB 1.512 39.527 38.000 0.024 0.000 1.350 4 I HN 0.526 nan 8.210 nan 0.000 0.464 5 E N 5.776 126.041 120.200 0.108 0.000 2.146 5 E HA 0.598 4.949 4.350 0.002 0.000 0.282 5 E C -0.584 176.087 176.600 0.118 0.000 0.989 5 E CA -0.618 55.864 56.400 0.136 0.000 0.799 5 E CB 1.962 31.796 29.700 0.222 0.000 1.088 5 E HN 0.651 nan 8.360 nan 0.000 0.397 6 A N 4.307 127.166 122.820 0.066 0.000 2.310 6 A HA 0.424 4.745 4.320 0.002 0.000 0.304 6 A C -0.652 176.949 177.584 0.029 0.000 1.231 6 A CA -0.667 51.378 52.037 0.015 0.000 0.799 6 A CB 0.129 19.121 19.000 -0.014 0.000 1.162 6 A HN 0.507 nan 8.150 nan 0.000 0.486 7 I N 4.188 124.781 120.570 0.037 0.000 2.352 7 I HA 0.417 4.589 4.170 0.002 0.000 0.290 7 I C 0.333 176.449 176.117 -0.002 0.000 1.036 7 I CA 0.245 61.574 61.300 0.048 0.000 1.336 7 I CB 0.570 38.634 38.000 0.107 0.000 1.407 7 I HN 0.655 nan 8.210 nan 0.000 0.497 8 I N 2.824 123.384 120.570 -0.016 0.000 3.264 8 I HA 0.652 4.823 4.170 0.002 0.000 0.315 8 I C -0.636 175.439 176.117 -0.069 0.000 1.154 8 I CA -1.421 59.843 61.300 -0.060 0.000 0.962 8 I CB 1.802 39.749 38.000 -0.089 0.000 1.265 8 I HN 0.318 nan 8.210 nan 0.000 0.463 9 R N 2.037 122.455 120.500 -0.137 0.000 2.442 9 R HA 0.268 4.609 4.340 0.002 0.000 0.291 9 R C -1.945 174.240 176.300 -0.191 0.000 1.069 9 R CA -1.235 54.778 56.100 -0.145 0.000 1.022 9 R CB 0.308 30.468 30.300 -0.233 0.000 0.976 9 R HN 0.451 nan 8.270 nan 0.000 0.443 10 P HA -0.214 nan 4.420 nan 0.000 0.216 10 P C 0.904 178.200 177.300 -0.006 0.000 1.150 10 P CA 1.340 64.438 63.100 -0.002 0.000 0.843 10 P CB -0.032 31.712 31.700 0.072 0.000 0.787 11 F N -0.909 119.051 119.950 0.017 0.000 2.451 11 F HA 0.065 4.594 4.527 0.004 0.000 0.299 11 F C 1.408 177.215 175.800 0.011 0.000 1.101 11 F CA 0.885 58.893 58.000 0.014 0.000 1.436 11 F CB -0.991 38.016 39.000 0.013 0.000 1.074 11 F HN -0.276 nan 8.300 nan 0.000 0.553 12 K N 0.985 120.989 120.400 -0.659 0.000 2.459 12 K HA 0.038 4.359 4.320 0.002 0.000 0.193 12 K C 1.900 178.394 176.600 -0.177 0.000 1.030 12 K CA 0.307 56.316 56.287 -0.462 0.000 1.026 12 K CB -0.457 31.713 32.500 -0.550 0.000 0.809 12 K HN 0.381 nan 8.250 nan 0.000 0.504 13 L N 2.105 123.262 121.223 -0.110 0.000 1.997 13 L HA -0.266 4.075 4.340 0.002 0.000 0.216 13 L C 1.209 178.064 176.870 -0.026 0.000 1.074 13 L CA 2.102 56.912 54.840 -0.050 0.000 0.763 13 L CB -0.629 41.420 42.059 -0.017 0.000 0.890 13 L HN 0.106 nan 8.230 nan 0.000 0.434 14 D N -0.790 119.609 120.400 -0.002 0.000 2.123 14 D HA -0.230 4.412 4.640 0.002 0.000 0.196 14 D C 2.172 178.474 176.300 0.004 0.000 0.992 14 D CA 1.585 55.592 54.000 0.011 0.000 0.833 14 D CB -0.063 40.757 40.800 0.033 0.000 0.954 14 D HN 0.566 nan 8.370 nan 0.000 0.455 15 E N -0.097 120.101 120.200 -0.002 0.000 2.106 15 E HA -0.137 4.214 4.350 0.002 0.000 0.192 15 E C 1.920 178.508 176.600 -0.019 0.000 0.984 15 E CA 0.634 57.031 56.400 -0.005 0.000 0.806 15 E CB 0.211 29.908 29.700 -0.005 0.000 0.750 15 E HN 0.063 nan 8.360 nan 0.000 0.458 16 V N 1.552 121.445 119.914 -0.035 0.000 2.244 16 V HA -0.253 3.868 4.120 0.002 0.000 0.244 16 V C 2.519 178.601 176.094 -0.020 0.000 1.042 16 V CA 1.994 64.273 62.300 -0.034 0.000 1.006 16 V CB -0.624 31.170 31.823 -0.049 0.000 0.641 16 V HN 0.281 nan 8.190 nan 0.000 0.446 17 K N 0.094 120.485 120.400 -0.015 0.000 2.077 17 K HA -0.256 4.065 4.320 0.002 0.000 0.213 17 K C 2.103 178.701 176.600 -0.004 0.000 1.051 17 K CA 2.296 58.579 56.287 -0.007 0.000 0.929 17 K CB -0.383 32.116 32.500 -0.003 0.000 0.715 17 K HN 0.441 nan 8.250 nan 0.000 0.451 18 I N 0.801 121.369 120.570 -0.002 0.000 2.142 18 I HA -0.291 3.880 4.170 0.002 0.000 0.240 18 I C 2.589 178.704 176.117 -0.002 0.000 1.078 18 I CA 1.298 62.599 61.300 0.000 0.000 1.343 18 I CB -0.449 37.553 38.000 0.004 0.000 1.046 18 I HN 0.281 nan 8.210 nan 0.000 0.405 19 A N 0.939 123.756 122.820 -0.005 0.000 1.892 19 A HA -0.210 4.112 4.320 0.002 0.000 0.218 19 A C 2.201 179.782 177.584 -0.006 0.000 1.188 19 A CA 1.580 53.613 52.037 -0.006 0.000 0.631 19 A CB -0.801 18.192 19.000 -0.011 0.000 0.822 19 A HN 0.323 nan 8.150 nan 0.000 0.447 20 L N -0.377 120.842 121.223 -0.007 0.000 2.083 20 L HA -0.117 4.224 4.340 0.002 0.000 0.209 20 L C 2.640 179.508 176.870 -0.002 0.000 1.083 20 L CA 1.400 56.237 54.840 -0.005 0.000 0.752 20 L CB -1.425 40.630 42.059 -0.006 0.000 0.899 20 L HN 0.252 nan 8.230 nan 0.000 0.433 21 V N 0.221 120.134 119.914 -0.002 0.000 2.515 21 V HA -0.222 3.900 4.120 0.002 0.000 0.250 21 V C 2.199 178.294 176.094 0.000 0.000 1.058 21 V CA 1.236 63.537 62.300 0.000 0.000 1.064 21 V CB -0.576 31.247 31.823 0.001 0.000 0.675 21 V HN 0.461 nan 8.190 nan 0.000 0.461 22 N N 0.810 119.510 118.700 -0.000 0.000 2.309 22 N HA -0.037 4.704 4.740 0.002 0.000 0.182 22 N C 1.595 177.105 175.510 -0.001 0.000 1.018 22 N CA 1.347 54.397 53.050 -0.000 0.000 0.876 22 N CB -0.334 38.153 38.487 -0.000 0.000 0.972 22 N HN 0.491 nan 8.380 nan 0.000 0.434 23 A N 0.081 122.900 122.820 -0.001 0.000 2.259 23 A HA 0.389 4.710 4.320 0.002 0.000 0.208 23 A C 1.314 178.897 177.584 -0.001 0.000 1.201 23 A CA 0.505 52.541 52.037 -0.001 0.000 0.824 23 A CB -0.657 18.342 19.000 -0.003 0.000 0.838 23 A HN 0.258 nan 8.150 nan 0.000 0.485 24 G N -0.120 108.680 108.800 -0.000 0.000 2.273 24 G HA2 -0.199 3.763 3.960 0.002 0.000 0.280 24 G HA3 -0.199 3.763 3.960 0.002 0.000 0.280 24 G C -0.046 174.854 174.900 0.001 0.000 1.047 24 G CA 0.335 45.435 45.100 0.001 0.000 0.869 24 G HN 0.396 nan 8.290 nan 0.000 0.502 25 I N 1.851 122.421 120.570 0.000 0.000 2.395 25 I HA 0.160 4.331 4.170 0.002 0.000 0.282 25 I C 1.764 177.881 176.117 0.001 0.000 1.107 25 I CA -0.232 61.069 61.300 0.001 0.000 1.210 25 I CB 0.451 38.451 38.000 0.000 0.000 1.456 25 I HN 0.206 nan 8.210 nan 0.000 0.504 26 V N 2.307 122.223 119.914 0.002 0.000 2.951 26 V HA 0.227 4.348 4.120 0.002 0.000 0.255 26 V C 1.149 177.245 176.094 0.003 0.000 1.088 26 V CA 0.811 63.112 62.300 0.002 0.000 1.109 26 V CB -0.372 31.452 31.823 0.002 0.000 0.724 26 V HN 0.588 nan 8.190 nan 0.000 0.471 27 G N 3.026 111.828 108.800 0.003 0.000 2.857 27 G HA2 0.603 4.564 3.960 0.002 0.000 0.326 27 G HA3 0.603 4.564 3.960 0.002 0.000 0.326 27 G C -0.265 174.638 174.900 0.004 0.000 0.950 27 G CA -0.400 44.702 45.100 0.004 0.000 1.400 27 G HN 0.627 nan 8.290 nan 0.000 0.473 28 M N 0.954 120.557 119.600 0.004 0.000 2.530 28 M HA 0.788 5.269 4.480 0.002 0.000 0.307 28 M C -1.310 174.994 176.300 0.006 0.000 1.161 28 M CA -0.702 54.601 55.300 0.005 0.000 0.903 28 M CB 2.613 35.215 32.600 0.004 0.000 1.711 28 M HN 0.111 nan 8.290 nan 0.000 0.451 29 T N 1.731 116.289 114.554 0.007 0.000 2.876 29 T HA 0.697 5.048 4.350 0.002 0.000 0.289 29 T C -1.614 173.092 174.700 0.010 0.000 1.014 29 T CA -0.469 61.635 62.100 0.008 0.000 0.986 29 T CB 1.653 70.525 68.868 0.007 0.000 1.021 29 T HN 0.634 nan 8.240 nan 0.000 0.458 30 V N 4.542 124.462 119.914 0.009 0.000 2.555 30 V HA 0.809 4.930 4.120 0.002 0.000 0.302 30 V C -0.078 176.023 176.094 0.012 0.000 1.038 30 V CA -0.615 61.692 62.300 0.011 0.000 0.887 30 V CB 2.007 33.835 31.823 0.009 0.000 0.991 30 V HN 1.123 nan 8.190 nan 0.000 0.434 31 S N 2.811 118.520 115.700 0.015 0.000 2.599 31 S HA 0.658 5.129 4.470 0.002 0.000 0.287 31 S C -0.983 173.628 174.600 0.019 0.000 1.105 31 S CA -1.008 57.200 58.200 0.014 0.000 0.899 31 S CB 2.071 65.278 63.200 0.012 0.000 1.100 31 S HN 0.658 nan 8.310 nan 0.000 0.482 32 E N 1.129 121.339 120.200 0.017 0.000 2.130 32 E HA 0.523 4.874 4.350 0.002 0.000 0.284 32 E C -0.081 176.533 176.600 0.023 0.000 1.018 32 E CA -0.777 55.636 56.400 0.022 0.000 0.817 32 E CB 1.429 31.141 29.700 0.019 0.000 1.078 32 E HN 0.621 nan 8.360 nan 0.000 0.396 33 V N 0.537 120.473 119.914 0.037 0.000 3.155 33 V HA 0.652 4.773 4.120 0.002 0.000 0.313 33 V C -0.673 175.463 176.094 0.070 0.000 1.162 33 V CA -1.220 61.106 62.300 0.044 0.000 1.048 33 V CB 2.279 34.135 31.823 0.055 0.000 1.092 33 V HN 0.510 nan 8.190 nan 0.000 0.447 34 R N 0.714 121.269 120.500 0.091 0.000 2.534 34 R HA 0.722 5.063 4.340 0.002 0.000 0.301 34 R C -0.171 176.288 176.300 0.264 0.000 0.961 34 R CA -0.066 56.135 56.100 0.168 0.000 0.871 34 R CB 2.105 32.505 30.300 0.166 0.000 1.170 34 R HN 1.193 nan 8.270 nan 0.000 0.446 35 G N 1.515 110.485 108.800 0.282 0.000 2.432 35 G HA2 0.493 4.454 3.960 0.002 0.000 0.331 35 G HA3 0.493 4.454 3.960 0.002 0.000 0.331 35 G C -1.196 173.898 174.900 0.322 0.000 1.170 35 G CA -0.366 44.910 45.100 0.295 0.000 0.943 35 G HN 0.340 nan 8.290 nan 0.000 0.483 36 F N 0.636 120.637 119.950 0.085 0.000 2.380 36 F HA 0.515 5.043 4.527 0.001 0.000 0.325 36 F C 1.243 176.978 175.800 -0.109 0.000 1.136 36 F CA 0.276 58.186 58.000 -0.149 0.000 1.171 36 F CB 1.425 40.353 39.000 -0.120 0.000 1.230 36 F HN 1.048 nan 8.300 nan 0.000 0.554 37 G N 1.935 110.093 108.800 -1.070 0.000 2.246 37 G HA2 0.088 4.049 3.960 0.002 0.000 0.273 37 G HA3 0.088 4.049 3.960 0.002 0.000 0.273 37 G C 0.383 175.050 174.900 -0.389 0.000 1.055 37 G CA 0.914 45.495 45.100 -0.864 0.000 0.851 37 G HN 2.076 nan 8.290 nan 0.000 0.500 38 R N -0.655 119.678 120.500 -0.278 0.000 3.305 38 R HA 0.428 4.769 4.340 0.002 0.000 0.268 38 R C 1.544 177.699 176.300 -0.241 0.000 1.087 38 R CA 2.376 58.292 56.100 -0.306 0.000 0.725 38 R CB -2.788 27.200 30.300 -0.520 0.000 1.233 38 R HN 2.986 nan 8.270 nan 0.000 0.416 39 Q N -1.728 117.976 119.800 -0.161 0.000 2.460 39 Q HA -0.160 4.181 4.340 0.002 0.000 0.311 39 Q C 0.086 176.027 176.000 -0.098 0.000 1.396 39 Q CA 2.716 58.445 55.803 -0.124 0.000 0.838 39 Q CB -1.947 26.705 28.738 -0.143 0.000 1.140 39 Q HN 1.932 nan 8.270 nan 0.000 0.415 40 K N -1.099 119.254 120.400 -0.079 0.000 2.477 40 K HA 0.778 5.099 4.320 0.002 0.000 0.255 40 K C 0.010 176.561 176.600 -0.081 0.000 0.952 40 K CA -0.317 55.921 56.287 -0.083 0.000 0.826 40 K CB 1.937 34.402 32.500 -0.058 0.000 1.331 40 K HN 0.768 nan 8.250 nan 0.000 0.437 41 G N 0.510 109.258 108.800 -0.086 0.000 2.416 41 G HA2 0.527 4.488 3.960 0.002 0.000 0.324 41 G HA3 0.527 4.488 3.960 0.002 0.000 0.324 41 G C -0.215 174.641 174.900 -0.074 0.000 1.194 41 G CA 0.169 45.220 45.100 -0.083 0.000 0.922 41 G HN 0.729 nan 8.290 nan 0.000 0.467 42 Q N 0.117 119.867 119.800 -0.083 0.000 2.035 42 Q HA 0.187 4.528 4.340 0.002 0.000 0.158 42 Q C 2.328 178.267 176.000 -0.103 0.000 0.557 42 Q CA 1.572 57.314 55.803 -0.101 0.000 0.817 42 Q CB -0.421 28.230 28.738 -0.144 0.000 1.066 42 Q HN 1.075 nan 8.270 nan 0.000 0.353 43 T N -1.633 112.846 114.554 -0.126 0.000 2.814 43 T HA 0.231 4.582 4.350 0.002 0.000 0.254 43 T C 0.826 175.395 174.700 -0.218 0.000 1.037 43 T CA 1.274 63.292 62.100 -0.137 0.000 1.143 43 T CB 0.212 69.021 68.868 -0.098 0.000 0.866 43 T HN 0.526 nan 8.240 nan 0.000 0.431 44 E N 0.058 120.021 120.200 -0.396 0.000 2.446 44 E HA 0.624 4.975 4.350 0.002 0.000 0.267 44 E C -1.032 175.330 176.600 -0.396 0.000 0.955 44 E CA -1.213 54.946 56.400 -0.402 0.000 0.842 44 E CB 2.218 31.613 29.700 -0.508 0.000 1.504 44 E HN 0.496 nan 8.360 nan 0.000 0.438 45 R N -0.811 119.599 120.500 -0.150 0.000 2.888 45 R HA 0.465 4.806 4.340 0.002 0.000 0.264 45 R C -0.521 176.006 176.300 0.379 0.000 1.045 45 R CA -0.531 55.635 56.100 0.111 0.000 0.962 45 R CB 0.656 31.002 30.300 0.076 0.000 1.210 45 R HN 0.666 nan 8.270 nan 0.000 0.479 46 Y N 0.213 120.675 120.300 0.271 0.000 3.012 46 Y HA 0.390 4.941 4.550 0.002 0.000 0.236 46 Y C -0.606 175.354 175.900 0.101 0.000 1.017 46 Y CA 0.334 58.557 58.100 0.206 0.000 1.364 46 Y CB 1.095 39.651 38.460 0.160 0.000 1.491 46 Y HN 0.695 nan 8.280 nan 0.000 0.435 47 R N 0.097 120.606 120.500 0.015 0.000 3.146 47 R HA 0.391 4.732 4.340 0.002 0.000 0.235 47 R C -0.230 176.094 176.300 0.041 0.000 1.624 47 R CA -0.231 55.831 56.100 -0.064 0.000 0.995 47 R CB -0.135 30.034 30.300 -0.219 0.000 1.490 47 R HN 0.597 nan 8.270 nan 0.000 0.434 48 G N 1.904 110.749 108.800 0.075 0.000 2.261 48 G HA2 -0.312 3.649 3.960 0.002 0.000 0.220 48 G HA3 -0.312 3.649 3.960 0.002 0.000 0.220 48 G C -0.129 174.824 174.900 0.089 0.000 0.572 48 G CA 0.651 45.794 45.100 0.072 0.000 1.011 48 G HN 0.704 nan 8.290 nan 0.000 0.328 49 S N 0.792 116.562 115.700 0.116 0.000 2.686 49 S HA 0.661 5.132 4.470 0.002 0.000 0.270 49 S C 0.544 175.261 174.600 0.195 0.000 1.194 49 S CA 0.189 58.464 58.200 0.126 0.000 0.990 49 S CB 0.627 63.893 63.200 0.110 0.000 1.029 49 S HN 0.965 nan 8.310 nan 0.000 0.560 50 E N 0.289 120.592 120.200 0.172 0.000 2.212 50 E HA 0.608 4.959 4.350 0.002 0.000 0.270 50 E C -0.969 175.765 176.600 0.223 0.000 0.956 50 E CA -0.710 55.803 56.400 0.188 0.000 0.825 50 E CB 0.670 30.407 29.700 0.061 0.000 1.167 50 E HN 0.633 nan 8.360 nan 0.000 0.400 51 Y N -1.943 118.385 120.300 0.048 0.000 2.655 51 Y HA 0.789 5.340 4.550 0.002 0.000 0.336 51 Y C -0.795 175.123 175.900 0.029 0.000 1.154 51 Y CA -1.249 56.873 58.100 0.037 0.000 1.055 51 Y CB 1.651 40.133 38.460 0.036 0.000 1.295 51 Y HN 0.615 nan 8.280 nan 0.000 0.465 52 T N 1.086 115.711 114.554 0.118 0.000 2.887 52 T HA 0.618 4.970 4.350 0.002 0.000 0.288 52 T C -1.931 172.882 174.700 0.187 0.000 1.021 52 T CA -0.661 61.457 62.100 0.029 0.000 1.000 52 T CB 1.380 70.254 68.868 0.010 0.000 1.034 52 T HN 0.970 nan 8.240 nan 0.000 0.467 53 V N 4.777 124.762 119.914 0.120 0.000 2.444 53 V HA 0.520 4.641 4.120 0.002 0.000 0.294 53 V C 0.440 176.564 176.094 0.050 0.000 1.022 53 V CA -0.224 62.175 62.300 0.165 0.000 0.850 53 V CB 1.554 33.510 31.823 0.221 0.000 0.992 53 V HN 1.096 nan 8.190 nan 0.000 0.426 54 E N 4.607 124.835 120.200 0.047 0.000 2.364 54 E HA 0.180 4.532 4.350 0.002 0.000 0.196 54 E C -0.697 175.713 176.600 -0.316 0.000 0.990 54 E CA 0.538 56.836 56.400 -0.170 0.000 0.886 54 E CB 0.516 30.138 29.700 -0.130 0.000 0.866 54 E HN 0.680 nan 8.360 nan 0.000 0.493 55 F N 1.439 121.474 119.950 0.141 0.000 2.382 55 F HA 0.342 4.870 4.527 0.002 0.000 0.361 55 F C -0.327 175.527 175.800 0.090 0.000 1.109 55 F CA -0.729 57.355 58.000 0.141 0.000 1.031 55 F CB 0.936 40.018 39.000 0.136 0.000 1.234 55 F HN -0.241 nan 8.300 nan 0.000 0.445 56 L N 3.332 124.678 121.223 0.204 0.000 2.325 56 L HA 0.376 4.717 4.340 0.002 0.000 0.279 56 L C 0.277 177.228 176.870 0.136 0.000 1.054 56 L CA -1.101 53.821 54.840 0.137 0.000 0.804 56 L CB 0.840 42.946 42.059 0.078 0.000 1.200 56 L HN 0.426 nan 8.230 nan 0.000 0.436 57 Q N 2.960 122.828 119.800 0.113 0.000 2.239 57 Q HA 0.075 4.416 4.340 0.002 0.000 0.286 57 Q C -0.691 175.361 176.000 0.086 0.000 1.102 57 Q CA 0.739 56.599 55.803 0.095 0.000 0.936 57 Q CB 0.800 29.588 28.738 0.083 0.000 1.127 57 Q HN 0.401 nan 8.270 nan 0.000 0.380 58 K N 1.776 122.223 120.400 0.079 0.000 2.433 58 K HA 0.624 4.945 4.320 0.002 0.000 0.252 58 K C -0.832 175.797 176.600 0.048 0.000 1.015 58 K CA -0.606 55.717 56.287 0.061 0.000 0.860 58 K CB 1.560 34.102 32.500 0.069 0.000 1.359 58 K HN 0.381 nan 8.250 nan 0.000 0.452 59 L N 1.334 122.574 121.223 0.029 0.000 2.346 59 L HA 0.505 4.846 4.340 0.002 0.000 0.276 59 L C -0.683 176.203 176.870 0.026 0.000 1.006 59 L CA -0.864 53.989 54.840 0.023 0.000 0.817 59 L CB 1.977 44.040 42.059 0.007 0.000 1.272 59 L HN 0.459 nan 8.230 nan 0.000 0.421 60 K N 4.174 124.594 120.400 0.033 0.000 2.347 60 K HA 0.448 4.769 4.320 0.002 0.000 0.262 60 K C -1.030 175.588 176.600 0.030 0.000 1.052 60 K CA -0.473 55.839 56.287 0.042 0.000 0.946 60 K CB 0.756 33.288 32.500 0.053 0.000 1.220 60 K HN 0.531 nan 8.250 nan 0.000 0.450 61 L N 3.962 125.200 121.223 0.024 0.000 2.319 61 L HA 0.205 4.546 4.340 0.002 0.000 0.280 61 L C -0.092 176.794 176.870 0.028 0.000 1.099 61 L CA 0.113 54.964 54.840 0.017 0.000 0.828 61 L CB 0.950 43.011 42.059 0.005 0.000 1.150 61 L HN 0.641 nan 8.230 nan 0.000 0.442 62 E N 5.425 125.639 120.200 0.023 0.000 2.176 62 E HA 0.530 4.881 4.350 0.002 0.000 0.267 62 E C -0.965 175.646 176.600 0.018 0.000 0.893 62 E CA -0.481 55.935 56.400 0.026 0.000 0.761 62 E CB 2.288 32.002 29.700 0.023 0.000 1.133 62 E HN 0.447 nan 8.360 nan 0.000 0.409 63 I N -0.243 120.338 120.570 0.019 0.000 2.865 63 I HA 0.678 4.849 4.170 0.002 0.000 0.302 63 I C -0.799 175.327 176.117 0.015 0.000 1.140 63 I CA -1.230 60.078 61.300 0.013 0.000 1.021 63 I CB 1.973 39.978 38.000 0.009 0.000 1.233 63 I HN 0.271 nan 8.210 nan 0.000 0.427 64 V N 3.703 123.624 119.914 0.011 0.000 2.540 64 V HA 0.902 5.023 4.120 0.002 0.000 0.302 64 V C -0.317 175.782 176.094 0.008 0.000 1.035 64 V CA -0.362 61.944 62.300 0.011 0.000 0.873 64 V CB 1.095 32.924 31.823 0.010 0.000 0.992 64 V HN 0.974 nan 8.190 nan 0.000 0.428 65 V N 1.373 121.293 119.914 0.009 0.000 3.181 65 V HA 0.790 4.911 4.120 0.002 0.000 0.308 65 V C -0.464 175.634 176.094 0.006 0.000 1.214 65 V CA -0.860 61.444 62.300 0.007 0.000 1.053 65 V CB 1.884 33.710 31.823 0.006 0.000 1.069 65 V HN 0.936 nan 8.190 nan 0.000 0.441 66 E N 0.966 121.169 120.200 0.005 0.000 2.374 66 E HA 0.279 4.631 4.350 0.002 0.000 0.260 66 E C 0.201 176.804 176.600 0.005 0.000 1.101 66 E CA 0.037 56.440 56.400 0.005 0.000 0.907 66 E CB 0.712 30.415 29.700 0.004 0.000 1.014 66 E HN 0.783 nan 8.360 nan 0.000 0.427 67 D N 1.297 121.700 120.400 0.005 0.000 2.149 67 D HA -0.189 4.452 4.640 0.002 0.000 0.198 67 D C 1.580 177.882 176.300 0.004 0.000 0.990 67 D CA 1.628 55.631 54.000 0.006 0.000 0.839 67 D CB -0.247 40.556 40.800 0.006 0.000 0.948 67 D HN 0.490 nan 8.370 nan 0.000 0.460 68 A N 0.611 123.433 122.820 0.003 0.000 1.902 68 A HA -0.222 4.100 4.320 0.002 0.000 0.217 68 A C 2.056 179.641 177.584 0.002 0.000 1.181 68 A CA 1.353 53.391 52.037 0.002 0.000 0.623 68 A CB -0.566 18.435 19.000 0.002 0.000 0.818 68 A HN 0.228 nan 8.150 nan 0.000 0.443 69 Q N -0.435 119.366 119.800 0.002 0.000 2.297 69 Q HA -0.035 4.306 4.340 0.002 0.000 0.204 69 Q C 2.004 178.004 176.000 0.000 0.000 0.962 69 Q CA 0.929 56.733 55.803 0.001 0.000 0.879 69 Q CB -0.295 28.444 28.738 0.001 0.000 0.947 69 Q HN 0.504 nan 8.270 nan 0.000 0.462 70 V N 1.782 121.697 119.914 0.002 0.000 2.220 70 V HA -0.339 3.783 4.120 0.002 0.000 0.250 70 V C 1.534 177.626 176.094 -0.002 0.000 1.056 70 V CA 2.340 64.641 62.300 0.002 0.000 1.016 70 V CB -0.588 31.238 31.823 0.005 0.000 0.639 70 V HN 0.347 nan 8.190 nan 0.000 0.446 71 D N -0.368 120.031 120.400 -0.002 0.000 2.149 71 D HA -0.166 4.476 4.640 0.002 0.000 0.194 71 D C 2.248 178.544 176.300 -0.007 0.000 1.001 71 D CA 1.990 55.988 54.000 -0.005 0.000 0.849 71 D CB -0.504 40.294 40.800 -0.004 0.000 0.939 71 D HN 0.476 nan 8.370 nan 0.000 0.449 72 T N 0.009 114.560 114.554 -0.005 0.000 2.668 72 T HA -0.092 4.260 4.350 0.002 0.000 0.262 72 T C 2.258 176.953 174.700 -0.008 0.000 1.045 72 T CA 1.104 63.200 62.100 -0.006 0.000 1.152 72 T CB -0.527 68.339 68.868 -0.004 0.000 0.864 72 T HN -0.041 nan 8.240 nan 0.000 0.419 73 V N 1.625 121.535 119.914 -0.006 0.000 2.380 73 V HA -0.195 3.926 4.120 0.002 0.000 0.251 73 V C 2.390 178.477 176.094 -0.012 0.000 1.063 73 V CA 1.513 63.808 62.300 -0.008 0.000 1.055 73 V CB -0.764 31.056 31.823 -0.004 0.000 0.657 73 V HN 0.469 nan 8.190 nan 0.000 0.455 74 I N 0.142 120.703 120.570 -0.014 0.000 2.142 74 I HA -0.240 3.931 4.170 0.002 0.000 0.240 74 I C 2.331 178.433 176.117 -0.024 0.000 1.078 74 I CA 1.835 63.123 61.300 -0.022 0.000 1.343 74 I CB -0.547 37.439 38.000 -0.022 0.000 1.046 74 I HN 0.324 nan 8.210 nan 0.000 0.405 75 D N 1.005 121.394 120.400 -0.019 0.000 2.149 75 D HA -0.169 4.472 4.640 0.002 0.000 0.198 75 D C 2.154 178.443 176.300 -0.018 0.000 0.990 75 D CA 1.204 55.193 54.000 -0.018 0.000 0.839 75 D CB -0.215 40.577 40.800 -0.014 0.000 0.948 75 D HN 0.332 nan 8.370 nan 0.000 0.460 76 K N 0.124 120.514 120.400 -0.016 0.000 2.057 76 K HA -0.018 4.303 4.320 0.002 0.000 0.206 76 K C 2.339 178.926 176.600 -0.021 0.000 1.050 76 K CA 0.559 56.837 56.287 -0.015 0.000 0.935 76 K CB -0.075 32.417 32.500 -0.012 0.000 0.715 76 K HN 0.176 nan 8.250 nan 0.000 0.439 77 I N 0.838 121.393 120.570 -0.025 0.000 2.179 77 I HA -0.280 3.891 4.170 0.002 0.000 0.242 77 I C 2.309 178.402 176.117 -0.040 0.000 1.088 77 I CA 0.983 62.263 61.300 -0.033 0.000 1.357 77 I CB -0.333 37.646 38.000 -0.034 0.000 1.051 77 I HN -0.093 nan 8.210 nan 0.000 0.409 78 V N 1.124 121.014 119.914 -0.039 0.000 2.231 78 V HA -0.374 3.747 4.120 0.002 0.000 0.248 78 V C 2.770 178.844 176.094 -0.034 0.000 1.054 78 V CA 2.237 64.513 62.300 -0.041 0.000 1.015 78 V CB -1.185 30.615 31.823 -0.037 0.000 0.638 78 V HN 0.532 nan 8.190 nan 0.000 0.444 79 A N -0.105 122.699 122.820 -0.026 0.000 1.903 79 A HA -0.252 4.069 4.320 0.002 0.000 0.219 79 A C 2.404 179.976 177.584 -0.021 0.000 1.191 79 A CA 2.767 54.792 52.037 -0.019 0.000 0.638 79 A CB -0.960 18.032 19.000 -0.014 0.000 0.823 79 A HN 0.658 nan 8.150 nan 0.000 0.451 80 A N -0.771 122.032 122.820 -0.027 0.000 1.898 80 A HA 0.230 4.551 4.320 0.002 0.000 0.216 80 A C 2.430 179.983 177.584 -0.051 0.000 1.181 80 A CA 2.118 54.136 52.037 -0.031 0.000 0.620 80 A CB -0.809 18.171 19.000 -0.033 0.000 0.819 80 A HN 1.128 nan 8.150 nan 0.000 0.442 81 A N -0.223 122.558 122.820 -0.065 0.000 2.030 81 A HA 0.158 4.479 4.320 0.002 0.000 0.215 81 A C 1.495 179.025 177.584 -0.090 0.000 1.164 81 A CA 0.468 52.444 52.037 -0.102 0.000 0.697 81 A CB -0.285 18.655 19.000 -0.099 0.000 0.827 81 A HN 0.650 nan 8.150 nan 0.000 0.457 82 R N 0.556 121.025 120.500 -0.052 0.000 2.641 82 R HA 0.282 4.624 4.340 0.002 0.000 0.269 82 R C -0.049 176.247 176.300 -0.006 0.000 1.074 82 R CA 1.068 57.149 56.100 -0.032 0.000 1.133 82 R CB 0.144 30.429 30.300 -0.024 0.000 1.029 82 R HN 0.156 nan 8.270 nan 0.000 0.488 83 T N -1.031 113.530 114.554 0.012 0.000 3.475 83 T HA 0.282 4.633 4.350 0.002 0.000 0.310 83 T C 1.018 175.739 174.700 0.036 0.000 0.963 83 T CA 0.084 62.213 62.100 0.049 0.000 0.985 83 T CB 0.426 69.358 68.868 0.107 0.000 1.198 83 T HN 0.935 nan 8.240 nan 0.000 0.508 84 G N 2.353 111.163 108.800 0.017 0.000 4.148 84 G HA2 -0.332 3.629 3.960 0.002 0.000 0.221 84 G HA3 -0.332 3.629 3.960 0.002 0.000 0.221 84 G C 0.153 175.057 174.900 0.008 0.000 1.373 84 G CA 0.453 45.559 45.100 0.010 0.000 0.940 84 G HN 1.049 nan 8.290 nan 0.000 0.610 85 E N 3.301 123.510 120.200 0.015 0.000 2.312 85 E HA 0.478 4.830 4.350 0.002 0.000 0.259 85 E C 1.313 177.917 176.600 0.006 0.000 1.122 85 E CA -0.442 55.963 56.400 0.009 0.000 0.922 85 E CB 0.709 30.416 29.700 0.012 0.000 1.109 85 E HN 1.294 nan 8.360 nan 0.000 0.442 86 I N -2.494 118.074 120.570 -0.003 0.000 2.892 86 I HA 0.389 4.561 4.170 0.002 0.000 0.287 86 I C 0.952 177.066 176.117 -0.004 0.000 1.205 86 I CA 0.693 61.987 61.300 -0.011 0.000 1.409 86 I CB 0.168 38.154 38.000 -0.023 0.000 1.367 86 I HN 0.758 nan 8.210 nan 0.000 0.597 87 G N 3.243 112.038 108.800 -0.009 0.000 2.163 87 G HA2 -0.219 3.742 3.960 0.002 0.000 0.213 87 G HA3 -0.219 3.742 3.960 0.002 0.000 0.213 87 G C 0.445 175.347 174.900 0.002 0.000 0.991 87 G CA 0.249 45.349 45.100 0.001 0.000 0.653 87 G HN 0.785 nan 8.290 nan 0.000 0.518 88 D N 0.782 121.177 120.400 -0.009 0.000 2.178 88 D HA 0.291 4.932 4.640 0.002 0.000 0.201 88 D C 1.837 178.113 176.300 -0.039 0.000 0.980 88 D CA 2.586 56.571 54.000 -0.025 0.000 0.842 88 D CB -0.024 40.760 40.800 -0.028 0.000 0.948 88 D HN 1.657 nan 8.370 nan 0.000 0.472 89 G N 0.344 109.124 108.800 -0.033 0.000 2.466 89 G HA2 -0.094 3.867 3.960 0.002 0.000 0.316 89 G HA3 -0.094 3.867 3.960 0.002 0.000 0.316 89 G C -1.018 173.832 174.900 -0.082 0.000 1.270 89 G CA -0.171 44.907 45.100 -0.038 0.000 0.982 89 G HN 0.331 nan 8.290 nan 0.000 0.506 90 K N -1.455 118.867 120.400 -0.130 0.000 2.533 90 K HA 0.811 5.133 4.320 0.002 0.000 0.272 90 K C -1.262 175.108 176.600 -0.383 0.000 0.985 90 K CA -1.154 54.965 56.287 -0.279 0.000 0.876 90 K CB 2.236 34.511 32.500 -0.374 0.000 1.452 90 K HN 0.736 nan 8.250 nan 0.000 0.439 91 I N 1.375 121.640 120.570 -0.508 0.000 2.499 91 I HA 0.378 4.549 4.170 0.002 0.000 0.288 91 I C -1.376 174.439 176.117 -0.503 0.000 1.048 91 I CA -0.851 60.221 61.300 -0.380 0.000 1.062 91 I CB 1.340 39.235 38.000 -0.176 0.000 1.238 91 I HN 0.451 nan 8.210 nan 0.000 0.426 92 F N 5.475 125.427 119.950 0.004 0.000 2.444 92 F HA 0.537 5.064 4.527 -0.000 0.000 0.342 92 F C 0.044 175.846 175.800 0.002 0.000 1.121 92 F CA -0.947 57.055 58.000 0.005 0.000 0.997 92 F CB 1.712 40.716 39.000 0.007 0.000 1.130 92 F HN -0.011 nan 8.300 nan 0.000 0.454 93 V N 2.891 122.904 119.914 0.164 0.000 2.398 93 V HA 0.696 4.817 4.120 0.002 0.000 0.286 93 V C -0.321 175.828 176.094 0.092 0.000 1.026 93 V CA -0.513 61.845 62.300 0.097 0.000 0.868 93 V CB 1.505 33.359 31.823 0.052 0.000 0.982 93 V HN 0.863 nan 8.190 nan 0.000 0.443 94 S N 5.842 121.583 115.700 0.067 0.000 2.588 94 S HA 0.781 5.252 4.470 0.002 0.000 0.275 94 S C -3.178 171.439 174.600 0.029 0.000 1.130 94 S CA -1.547 56.679 58.200 0.045 0.000 0.855 94 S CB 2.852 66.074 63.200 0.036 0.000 1.116 94 S HN 0.486 nan 8.310 nan 0.000 0.472 95 P HA 0.543 nan 4.420 nan 0.000 0.276 95 P C -1.138 176.168 177.300 0.010 0.000 1.252 95 P CA -0.566 62.542 63.100 0.014 0.000 0.802 95 P CB 0.944 32.651 31.700 0.011 0.000 1.035 96 V N 1.656 121.575 119.914 0.009 0.000 2.668 96 V HA 0.127 4.248 4.120 0.002 0.000 0.304 96 V C 0.417 176.514 176.094 0.005 0.000 1.071 96 V CA -0.288 62.016 62.300 0.006 0.000 0.894 96 V CB 1.779 33.606 31.823 0.007 0.000 1.008 96 V HN 0.417 nan 8.190 nan 0.000 0.425 97 D N 1.999 122.401 120.400 0.003 0.000 2.137 97 D HA 0.033 4.674 4.640 0.002 0.000 0.202 97 D C 0.733 177.034 176.300 0.002 0.000 0.970 97 D CA 1.219 55.220 54.000 0.002 0.000 0.837 97 D CB 0.380 41.180 40.800 0.001 0.000 0.981 97 D HN 0.818 nan 8.370 nan 0.000 0.475 98 Q N -1.232 118.569 119.800 0.002 0.000 2.522 98 Q HA 0.489 4.830 4.340 0.002 0.000 0.285 98 Q C -1.314 174.687 176.000 0.002 0.000 0.982 98 Q CA -0.906 54.898 55.803 0.002 0.000 0.805 98 Q CB 1.611 30.350 28.738 0.001 0.000 1.457 98 Q HN 0.010 nan 8.270 nan 0.000 0.394 99 T N -0.647 113.908 114.554 0.002 0.000 2.841 99 T HA 0.789 5.141 4.350 0.002 0.000 0.283 99 T C -0.691 174.010 174.700 0.001 0.000 1.000 99 T CA -0.571 61.530 62.100 0.002 0.000 0.977 99 T CB 0.834 69.703 68.868 0.003 0.000 0.979 99 T HN 0.458 nan 8.240 nan 0.000 0.446 100 I N 1.744 122.315 120.570 0.001 0.000 2.569 100 I HA 0.511 4.682 4.170 0.002 0.000 0.296 100 I C 0.219 176.337 176.117 0.001 0.000 1.028 100 I CA -1.021 60.279 61.300 0.001 0.000 1.082 100 I CB 2.232 40.232 38.000 0.000 0.000 1.264 100 I HN 0.553 nan 8.210 nan 0.000 0.429 101 R N 5.111 125.611 120.500 0.001 0.000 2.294 101 R HA 0.519 4.860 4.340 0.002 0.000 0.319 101 R C 0.567 176.867 176.300 0.001 0.000 0.984 101 R CA -0.589 55.511 56.100 0.001 0.000 0.861 101 R CB 1.529 31.830 30.300 0.001 0.000 1.104 101 R HN 0.652 nan 8.270 nan 0.000 0.451 102 I N 1.815 122.385 120.570 0.000 0.000 2.252 102 I HA -0.240 3.931 4.170 0.002 0.000 0.245 102 I C 2.681 178.798 176.117 0.000 0.000 1.102 102 I CA 1.246 62.546 61.300 0.000 0.000 1.385 102 I CB -0.193 37.807 38.000 0.000 0.000 1.064 102 I HN 0.582 nan 8.210 nan 0.000 0.414 103 R N 0.541 121.041 120.500 0.001 0.000 2.120 103 R HA -0.177 4.164 4.340 0.002 0.000 0.234 103 R C 2.162 178.463 176.300 0.001 0.000 1.123 103 R CA 2.122 58.223 56.100 0.001 0.000 0.975 103 R CB -0.047 30.254 30.300 0.001 0.000 0.866 103 R HN 0.540 nan 8.270 nan 0.000 0.446 104 T N -6.157 108.398 114.554 0.001 0.000 2.989 104 T HA 0.256 4.608 4.350 0.002 0.000 0.250 104 T C 1.149 175.849 174.700 0.000 0.000 0.981 104 T CA 0.522 62.622 62.100 0.001 0.000 0.980 104 T CB 0.990 69.858 68.868 0.001 0.000 1.133 104 T HN 0.297 nan 8.240 nan 0.000 0.489 105 G N 1.621 110.422 108.800 0.000 0.000 2.134 105 G HA2 -0.204 3.757 3.960 0.002 0.000 0.209 105 G HA3 -0.204 3.757 3.960 0.002 0.000 0.209 105 G C -0.230 174.670 174.900 0.000 0.000 0.993 105 G CA 0.123 45.223 45.100 0.000 0.000 0.669 105 G HN 0.855 nan 8.290 nan 0.000 0.519 106 E N 0.964 121.164 120.200 0.001 0.000 2.220 106 E HA 0.354 4.705 4.350 0.002 0.000 0.272 106 E C 0.226 176.827 176.600 0.001 0.000 1.099 106 E CA -0.166 56.235 56.400 0.001 0.000 0.907 106 E CB 0.156 29.857 29.700 0.001 0.000 1.022 106 E HN 0.322 nan 8.360 nan 0.000 0.428 107 K N 3.675 124.076 120.400 0.001 0.000 2.258 107 K HA 0.242 4.563 4.320 0.002 0.000 0.284 107 K C -0.689 175.912 176.600 0.001 0.000 1.051 107 K CA -0.552 55.736 56.287 0.001 0.000 0.923 107 K CB 0.770 33.270 32.500 0.001 0.000 1.046 107 K HN 0.410 nan 8.250 nan 0.000 0.474 108 N N 1.321 120.022 118.700 0.002 0.000 2.384 108 N HA 0.734 5.475 4.740 0.002 0.000 0.301 108 N C -1.382 174.129 175.510 0.002 0.000 1.133 108 N CA -0.787 52.264 53.050 0.002 0.000 0.853 108 N CB 2.094 40.582 38.487 0.002 0.000 1.241 108 N HN 0.595 nan 8.380 nan 0.000 0.502 109 A N 0.255 123.077 122.820 0.002 0.000 2.560 109 A HA 0.319 4.640 4.320 0.002 0.000 0.300 109 A C -1.334 176.252 177.584 0.002 0.000 1.062 109 A CA -0.783 51.256 52.037 0.002 0.000 0.767 109 A CB 0.532 19.533 19.000 0.002 0.000 1.288 109 A HN 0.714 nan 8.150 nan 0.000 0.396 110 D N 0.505 120.907 120.400 0.003 0.000 2.525 110 D HA 0.541 5.182 4.640 0.002 0.000 0.229 110 D C 0.154 176.456 176.300 0.003 0.000 1.202 110 D CA 0.542 54.544 54.000 0.003 0.000 0.828 110 D CB 0.729 41.531 40.800 0.003 0.000 1.008 110 D HN 0.986 nan 8.370 nan 0.000 0.493 111 A N -0.571 122.251 122.820 0.003 0.000 2.515 111 A HA 0.799 5.120 4.320 0.002 0.000 0.298 111 A C -0.428 177.158 177.584 0.002 0.000 1.059 111 A CA -0.367 51.671 52.037 0.003 0.000 0.698 111 A CB 1.246 20.248 19.000 0.003 0.000 1.289 111 A HN 0.520 nan 8.150 nan 0.000 0.404 112 I N 0.000 120.571 120.570 0.002 0.000 2.984 112 I HA 0.000 4.171 4.170 0.002 0.000 0.288 112 I CA 0.000 61.301 61.300 0.001 0.000 1.566 112 I CB 0.000 38.001 38.000 0.001 0.000 1.214 112 I HN 0.000 nan 8.210 nan 0.000 0.494