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 3g48_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMANFEDFLT LDLRIGTVTH AEEFKEARVP AIRLEIDFGE LGMKQSSAQI DATA SEQUENCE TKRYNPEDLI GQQIVAVVNF PPKRVAGFKS EVLVLGGVPE AGDVVLLQPN DATA SEQUENCE MELPNGTKIS 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.595 177.584 0.019 0.000 1.274 0 A CA 0.000 52.046 52.037 0.015 0.000 0.836 0 A CB 0.000 19.010 19.000 0.016 0.000 0.831 1 M N 1.788 121.401 119.600 0.021 0.000 2.336 1 M HA 0.678 5.167 4.480 0.014 0.000 0.342 1 M C 0.417 176.740 176.300 0.037 0.000 1.128 1 M CA -0.442 54.873 55.300 0.026 0.000 1.016 1 M CB 1.232 33.845 32.600 0.022 0.000 1.665 1 M HN 1.122 nan 8.290 nan 0.000 0.445 2 A N 3.141 125.990 122.820 0.047 0.000 2.282 2 A HA 0.577 4.906 4.320 0.014 0.000 0.319 2 A C -0.078 177.558 177.584 0.088 0.000 1.121 2 A CA -0.627 51.450 52.037 0.067 0.000 0.836 2 A CB 0.619 19.665 19.000 0.076 0.000 1.146 2 A HN 0.826 nan 8.150 nan 0.000 0.494 3 N N 0.614 119.375 118.700 0.102 0.000 2.426 3 N HA 0.179 4.927 4.740 0.014 0.000 0.275 3 N C 0.220 175.845 175.510 0.191 0.000 1.019 3 N CA -0.345 52.781 53.050 0.127 0.000 0.941 3 N CB 0.865 39.407 38.487 0.092 0.000 1.123 3 N HN 0.569 nan 8.380 nan 0.000 0.486 4 F N 3.533 123.522 119.950 0.066 0.000 2.216 4 F HA -0.075 4.456 4.527 0.006 0.000 0.300 4 F C 1.872 177.767 175.800 0.157 0.000 1.085 4 F CA 1.375 59.439 58.000 0.106 0.000 1.326 4 F CB 0.338 39.376 39.000 0.062 0.000 1.027 4 F HN 0.568 nan 8.300 nan 0.000 0.497 5 E N 0.287 120.525 120.200 0.063 0.000 2.153 5 E HA -0.191 4.167 4.350 0.014 0.000 0.194 5 E C 1.827 178.384 176.600 -0.072 0.000 0.988 5 E CA 1.328 57.705 56.400 -0.039 0.000 0.811 5 E CB -0.442 29.275 29.700 0.030 0.000 0.746 5 E HN 0.510 nan 8.360 nan 0.000 0.466 6 D N 0.155 120.552 120.400 -0.006 0.000 2.117 6 D HA -0.128 4.520 4.640 0.014 0.000 0.198 6 D C 1.758 178.045 176.300 -0.022 0.000 0.982 6 D CA 0.481 54.482 54.000 0.003 0.000 0.828 6 D CB -0.509 40.321 40.800 0.050 0.000 0.967 6 D HN 0.142 nan 8.370 nan 0.000 0.464 7 F N 1.619 121.473 119.950 -0.159 0.000 2.126 7 F HA -0.145 4.387 4.527 0.009 0.000 0.299 7 F C 2.020 177.651 175.800 -0.280 0.000 1.096 7 F CA 1.118 58.999 58.000 -0.197 0.000 1.255 7 F CB -0.332 38.538 39.000 -0.217 0.000 0.997 7 F HN -0.121 nan 8.300 nan 0.000 0.479 8 L N 0.143 121.086 121.223 -0.467 0.000 2.353 8 L HA -0.177 4.171 4.340 0.014 0.000 0.220 8 L C 2.430 179.091 176.870 -0.349 0.000 1.133 8 L CA 1.502 56.059 54.840 -0.472 0.000 0.798 8 L CB -1.117 40.727 42.059 -0.357 0.000 0.922 8 L HN 0.378 nan 8.230 nan 0.000 0.445 9 T N -2.578 111.813 114.554 -0.273 0.000 3.055 9 T HA 0.032 4.390 4.350 0.014 0.000 0.265 9 T C 0.808 175.355 174.700 -0.255 0.000 1.111 9 T CA 0.115 62.093 62.100 -0.204 0.000 1.118 9 T CB -0.305 68.494 68.868 -0.115 0.000 0.909 9 T HN 0.094 nan 8.240 nan 0.000 0.501 10 L N 1.887 122.889 121.223 -0.370 0.000 2.371 10 L HA 0.455 4.804 4.340 0.014 0.000 0.272 10 L C -0.056 176.565 176.870 -0.415 0.000 1.124 10 L CA -0.645 53.950 54.840 -0.409 0.000 0.816 10 L CB 0.668 42.474 42.059 -0.422 0.000 1.129 10 L HN 0.085 nan 8.230 nan 0.000 0.448 11 D N 3.368 123.541 120.400 -0.378 0.000 2.472 11 D HA 0.375 5.024 4.640 0.014 0.000 0.234 11 D C -0.953 175.177 176.300 -0.283 0.000 1.088 11 D CA -0.394 53.426 54.000 -0.300 0.000 0.882 11 D CB 0.832 41.477 40.800 -0.259 0.000 1.037 11 D HN 0.102 nan 8.370 nan 0.000 0.520 12 L N 4.000 125.089 121.223 -0.223 0.000 2.307 12 L HA 0.515 4.863 4.340 0.014 0.000 0.282 12 L C 0.509 177.342 176.870 -0.062 0.000 1.051 12 L CA -0.225 54.536 54.840 -0.131 0.000 0.804 12 L CB 1.073 43.091 42.059 -0.068 0.000 1.197 12 L HN 0.171 nan 8.230 nan 0.000 0.431 13 R N 3.249 123.746 120.500 -0.006 0.000 2.771 13 R HA 0.553 4.902 4.340 0.014 0.000 0.274 13 R C -1.072 175.358 176.300 0.217 0.000 0.987 13 R CA -0.903 55.253 56.100 0.093 0.000 0.908 13 R CB 2.242 32.596 30.300 0.091 0.000 1.213 13 R HN 0.343 nan 8.270 nan 0.000 0.468 14 I N 1.231 121.907 120.570 0.176 0.000 2.474 14 I HA 0.409 4.588 4.170 0.014 0.000 0.287 14 I C 0.976 177.120 176.117 0.046 0.000 1.048 14 I CA 0.074 61.440 61.300 0.110 0.000 1.383 14 I CB 0.918 38.943 38.000 0.041 0.000 1.412 14 I HN 0.677 nan 8.210 nan 0.000 0.531 15 G N 4.042 112.704 108.800 -0.229 0.000 2.672 15 G HA2 0.607 4.575 3.960 0.014 0.000 0.292 15 G HA3 0.607 4.575 3.960 0.014 0.000 0.292 15 G C -1.255 173.388 174.900 -0.428 0.000 1.375 15 G CA -0.340 44.330 45.100 -0.717 0.000 0.890 15 G HN 0.451 nan 8.290 nan 0.000 0.476 16 T N 0.693 115.019 114.554 -0.380 0.000 2.797 16 T HA 0.426 4.784 4.350 0.014 0.000 0.279 16 T C 0.222 174.793 174.700 -0.215 0.000 0.991 16 T CA -0.283 61.681 62.100 -0.227 0.000 0.979 16 T CB 1.660 70.436 68.868 -0.154 0.000 0.943 16 T HN 0.374 nan 8.240 nan 0.000 0.444 17 V N 4.454 124.272 119.914 -0.159 0.000 2.485 17 V HA 0.122 4.250 4.120 0.014 0.000 0.287 17 V C 1.739 177.762 176.094 -0.117 0.000 1.022 17 V CA 0.497 62.727 62.300 -0.118 0.000 1.067 17 V CB 0.520 32.289 31.823 -0.089 0.000 0.967 17 V HN 1.183 nan 8.190 nan 0.000 0.479 18 T N 0.701 115.190 114.554 -0.108 0.000 3.015 18 T HA 0.197 4.555 4.350 0.014 0.000 0.250 18 T C 0.524 174.940 174.700 -0.473 0.000 1.057 18 T CA 0.254 62.223 62.100 -0.219 0.000 1.066 18 T CB 0.162 68.962 68.868 -0.113 0.000 0.959 18 T HN 0.673 nan 8.240 nan 0.000 0.488 19 H N 0.150 119.203 119.070 -0.028 0.000 3.046 19 H HA 0.706 5.270 4.556 0.014 0.000 0.363 19 H C -1.340 173.978 175.328 -0.015 0.000 1.203 19 H CA -0.721 55.317 56.048 -0.017 0.000 1.169 19 H CB 2.093 31.845 29.762 -0.016 0.000 1.851 19 H HN 0.405 nan 8.280 nan 0.000 0.546 20 A N 1.915 124.798 122.820 0.106 0.000 2.547 20 A HA 0.532 4.860 4.320 0.014 0.000 0.297 20 A C -1.233 176.392 177.584 0.069 0.000 1.056 20 A CA -0.630 51.446 52.037 0.066 0.000 0.688 20 A CB 2.613 21.638 19.000 0.041 0.000 1.282 20 A HN 0.699 nan 8.150 nan 0.000 0.400 21 E N 1.261 121.501 120.200 0.067 0.000 2.304 21 E HA 0.294 4.653 4.350 0.014 0.000 0.277 21 E C -1.135 175.553 176.600 0.146 0.000 0.898 21 E CA -0.498 55.950 56.400 0.079 0.000 0.764 21 E CB 1.559 31.285 29.700 0.044 0.000 1.216 21 E HN 0.663 nan 8.360 nan 0.000 0.419 22 E N 3.753 124.039 120.200 0.144 0.000 2.360 22 E HA 0.262 4.620 4.350 0.014 0.000 0.269 22 E C -0.818 175.942 176.600 0.267 0.000 1.022 22 E CA 0.245 56.751 56.400 0.175 0.000 0.887 22 E CB 0.549 30.302 29.700 0.088 0.000 0.990 22 E HN 0.433 nan 8.360 nan 0.000 0.426 23 F N 0.860 120.781 119.950 -0.048 0.000 2.985 23 F HA 0.555 5.090 4.527 0.013 0.000 0.322 23 F C -1.306 174.442 175.800 -0.086 0.000 1.187 23 F CA -1.259 56.705 58.000 -0.060 0.000 0.910 23 F CB 1.121 40.064 39.000 -0.096 0.000 1.411 23 F HN -0.083 nan 8.300 nan 0.000 0.492 24 K N 2.008 122.203 120.400 -0.341 0.000 2.307 24 K HA 0.252 4.581 4.320 0.014 0.000 0.263 24 K C -1.424 174.875 176.600 -0.503 0.000 0.973 24 K CA -0.316 55.721 56.287 -0.416 0.000 0.846 24 K CB 1.763 34.196 32.500 -0.111 0.000 1.100 24 K HN 0.826 nan 8.250 nan 0.000 0.438 25 E N 1.599 121.395 120.200 -0.674 0.000 2.092 25 E HA 0.313 4.672 4.350 0.014 0.000 0.271 25 E C -0.499 176.033 176.600 -0.114 0.000 0.919 25 E CA -0.357 55.815 56.400 -0.380 0.000 0.760 25 E CB 0.649 30.055 29.700 -0.489 0.000 1.106 25 E HN 0.661 nan 8.360 nan 0.000 0.408 26 A N 5.743 128.589 122.820 0.043 0.000 2.640 26 A HA -0.277 4.052 4.320 0.014 0.000 0.300 26 A C 0.741 178.319 177.584 -0.011 0.000 1.499 26 A CA 1.348 53.409 52.037 0.039 0.000 0.759 26 A CB -1.405 17.619 19.000 0.039 0.000 1.048 26 A HN 1.016 nan 8.150 nan 0.000 0.450 27 R N -4.627 115.858 120.500 -0.025 0.000 3.951 27 R HA -0.216 4.132 4.340 0.014 0.000 0.352 27 R C -0.175 176.079 176.300 -0.078 0.000 1.178 27 R CA 1.157 57.232 56.100 -0.042 0.000 0.949 27 R CB -2.751 27.539 30.300 -0.016 0.000 1.452 27 R HN 0.972 nan 8.270 nan 0.000 0.540 28 V N 1.712 121.549 119.914 -0.129 0.000 2.398 28 V HA 0.279 4.408 4.120 0.014 0.000 0.286 28 V C -1.898 174.052 176.094 -0.240 0.000 1.026 28 V CA -1.941 60.271 62.300 -0.147 0.000 0.868 28 V CB 1.899 33.644 31.823 -0.130 0.000 0.982 28 V HN -0.120 nan 8.190 nan 0.000 0.443 29 P HA 0.306 nan 4.420 nan 0.000 0.264 29 P C -0.423 176.723 177.300 -0.257 0.000 1.183 29 P CA 0.566 63.541 63.100 -0.210 0.000 0.763 29 P CB 0.603 32.239 31.700 -0.107 0.000 0.807 30 A N 3.444 126.043 122.820 -0.368 0.000 2.588 30 A HA 0.744 5.073 4.320 0.014 0.000 0.290 30 A C -1.480 176.055 177.584 -0.082 0.000 1.136 30 A CA -0.577 51.274 52.037 -0.310 0.000 0.681 30 A CB 1.070 19.733 19.000 -0.563 0.000 1.282 30 A HN 0.387 nan 8.150 nan 0.000 0.421 31 I N 0.807 121.450 120.570 0.120 0.000 2.418 31 I HA 0.440 4.618 4.170 0.014 0.000 0.287 31 I C -0.072 176.221 176.117 0.292 0.000 1.008 31 I CA -0.728 60.710 61.300 0.229 0.000 1.104 31 I CB 1.856 39.923 38.000 0.113 0.000 1.264 31 I HN 0.677 nan 8.210 nan 0.000 0.438 32 R N 6.537 127.163 120.500 0.209 0.000 2.265 32 R HA 0.602 4.950 4.340 0.014 0.000 0.314 32 R C -1.465 174.828 176.300 -0.012 0.000 1.053 32 R CA 0.024 56.075 56.100 -0.082 0.000 0.931 32 R CB 0.454 30.420 30.300 -0.556 0.000 1.024 32 R HN 0.558 nan 8.270 nan 0.000 0.457 33 L N 3.511 124.741 121.223 0.010 0.000 2.346 33 L HA 0.508 4.856 4.340 0.014 0.000 0.276 33 L C -0.421 176.473 176.870 0.040 0.000 1.006 33 L CA -0.997 53.861 54.840 0.029 0.000 0.817 33 L CB 2.164 44.239 42.059 0.027 0.000 1.272 33 L HN 0.534 nan 8.230 nan 0.000 0.421 34 E N 3.335 123.571 120.200 0.060 0.000 2.166 34 E HA 0.662 5.020 4.350 0.014 0.000 0.275 34 E C -1.088 175.538 176.600 0.044 0.000 0.941 34 E CA -0.146 56.298 56.400 0.074 0.000 0.784 34 E CB 2.148 31.911 29.700 0.105 0.000 1.115 34 E HN 0.328 nan 8.360 nan 0.000 0.399 35 I N 1.678 122.262 120.570 0.023 0.000 2.533 35 I HA 0.257 4.436 4.170 0.014 0.000 0.290 35 I C -0.770 175.246 176.117 -0.169 0.000 1.056 35 I CA -1.025 60.195 61.300 -0.133 0.000 1.057 35 I CB 1.968 39.852 38.000 -0.194 0.000 1.240 35 I HN 0.330 nan 8.210 nan 0.000 0.423 36 D N 5.692 125.938 120.400 -0.257 0.000 2.347 36 D HA 0.240 4.889 4.640 0.014 0.000 0.235 36 D C -0.359 175.754 176.300 -0.312 0.000 1.149 36 D CA -0.043 53.858 54.000 -0.164 0.000 0.850 36 D CB 0.661 41.399 40.800 -0.102 0.000 1.061 36 D HN 0.266 nan 8.370 nan 0.000 0.487 37 F N 2.614 122.561 119.950 -0.005 0.000 2.819 37 F HA 0.302 4.838 4.527 0.015 0.000 0.294 37 F C 1.798 177.590 175.800 -0.012 0.000 1.166 37 F CA 0.145 58.137 58.000 -0.012 0.000 1.374 37 F CB 0.353 39.343 39.000 -0.017 0.000 0.956 37 F HN 0.635 nan 8.300 nan 0.000 0.509 38 G N 1.694 110.549 108.800 0.092 0.000 2.565 38 G HA2 -0.439 3.530 3.960 0.014 0.000 0.295 38 G HA3 -0.439 3.530 3.960 0.014 0.000 0.295 38 G C 1.446 176.384 174.900 0.063 0.000 1.165 38 G CA 0.610 45.746 45.100 0.059 0.000 0.977 38 G HN 0.478 nan 8.290 nan 0.000 0.546 39 E N 0.997 121.228 120.200 0.051 0.000 2.209 39 E HA -0.016 4.342 4.350 0.014 0.000 0.196 39 E C 2.483 179.105 176.600 0.037 0.000 0.993 39 E CA 1.568 57.989 56.400 0.035 0.000 0.819 39 E CB -0.237 29.475 29.700 0.021 0.000 0.745 39 E HN 0.603 nan 8.360 nan 0.000 0.477 40 L N 0.594 121.853 121.223 0.060 0.000 2.554 40 L HA 0.180 4.529 4.340 0.014 0.000 0.226 40 L C 1.352 178.263 176.870 0.068 0.000 1.137 40 L CA 0.273 55.138 54.840 0.042 0.000 0.863 40 L CB -0.714 41.349 42.059 0.008 0.000 0.985 40 L HN 0.424 nan 8.230 nan 0.000 0.451 41 G N 0.646 109.503 108.800 0.095 0.000 2.598 41 G HA2 -0.305 3.663 3.960 0.014 0.000 0.244 41 G HA3 -0.305 3.663 3.960 0.014 0.000 0.244 41 G C -0.265 174.722 174.900 0.145 0.000 1.302 41 G CA -0.255 44.900 45.100 0.092 0.000 0.903 41 G HN 0.014 nan 8.290 nan 0.000 0.575 42 M N 0.596 120.261 119.600 0.108 0.000 2.211 42 M HA 0.504 4.992 4.480 0.014 0.000 0.356 42 M C -0.392 175.998 176.300 0.150 0.000 1.216 42 M CA 0.038 55.412 55.300 0.123 0.000 1.134 42 M CB 0.688 33.332 32.600 0.074 0.000 1.564 42 M HN 0.593 nan 8.290 nan 0.000 0.463 43 K N 3.874 124.405 120.400 0.218 0.000 2.435 43 K HA 0.453 4.781 4.320 0.014 0.000 0.251 43 K C -1.140 175.553 176.600 0.156 0.000 0.954 43 K CA -0.667 55.731 56.287 0.185 0.000 0.820 43 K CB 2.131 34.767 32.500 0.227 0.000 1.292 43 K HN 0.707 nan 8.250 nan 0.000 0.436 44 Q N 0.440 120.302 119.800 0.104 0.000 2.266 44 Q HA 0.521 4.869 4.340 0.014 0.000 0.261 44 Q C -0.824 175.232 176.000 0.093 0.000 0.985 44 Q CA -0.526 55.327 55.803 0.083 0.000 0.873 44 Q CB 2.218 30.987 28.738 0.052 0.000 1.306 44 Q HN 0.528 nan 8.270 nan 0.000 0.447 45 S N 0.213 115.964 115.700 0.085 0.000 2.579 45 S HA 0.557 5.035 4.470 0.014 0.000 0.272 45 S C -1.464 173.184 174.600 0.079 0.000 1.141 45 S CA -0.538 57.716 58.200 0.091 0.000 0.843 45 S CB 1.791 65.055 63.200 0.107 0.000 1.122 45 S HN 0.494 nan 8.310 nan 0.000 0.468 46 S N 1.617 117.378 115.700 0.102 0.000 2.509 46 S HA 0.870 5.348 4.470 0.014 0.000 0.297 46 S C -0.702 173.957 174.600 0.099 0.000 1.118 46 S CA -0.595 57.692 58.200 0.145 0.000 1.074 46 S CB 1.528 64.857 63.200 0.215 0.000 1.038 46 S HN 0.997 nan 8.310 nan 0.000 0.498 47 A N 2.201 125.073 122.820 0.087 0.000 2.398 47 A HA 0.522 4.850 4.320 0.014 0.000 0.301 47 A C -0.641 176.951 177.584 0.014 0.000 1.041 47 A CA -0.754 51.305 52.037 0.037 0.000 0.711 47 A CB 0.966 19.971 19.000 0.009 0.000 1.240 47 A HN 0.757 nan 8.150 nan 0.000 0.420 48 Q N 2.170 121.968 119.800 -0.003 0.000 3.027 48 Q HA 0.256 4.604 4.340 0.014 0.000 0.260 48 Q C 0.284 176.296 176.000 0.019 0.000 1.379 48 Q CA 0.096 55.887 55.803 -0.021 0.000 1.038 48 Q CB -0.418 28.300 28.738 -0.034 0.000 1.578 48 Q HN 0.747 nan 8.270 nan 0.000 0.571 49 I N -2.822 117.775 120.570 0.045 0.000 3.856 49 I HA 0.164 4.342 4.170 0.014 0.000 0.330 49 I C 1.381 177.612 176.117 0.190 0.000 1.546 49 I CA -0.215 61.164 61.300 0.131 0.000 1.132 49 I CB 0.266 38.302 38.000 0.060 0.000 1.157 49 I HN 0.096 nan 8.210 nan 0.000 0.440 50 T N -2.079 112.529 114.554 0.089 0.000 3.035 50 T HA -0.094 4.265 4.350 0.014 0.000 0.268 50 T C 1.684 176.412 174.700 0.047 0.000 1.109 50 T CA 1.129 63.269 62.100 0.067 0.000 1.119 50 T CB -0.129 68.748 68.868 0.015 0.000 0.900 50 T HN 0.512 nan 8.240 nan 0.000 0.503 51 K N 1.115 121.540 120.400 0.042 0.000 2.026 51 K HA -0.058 4.271 4.320 0.014 0.000 0.208 51 K C 2.355 178.930 176.600 -0.041 0.000 1.048 51 K CA 1.131 57.420 56.287 0.004 0.000 0.929 51 K CB 0.010 32.513 32.500 0.006 0.000 0.713 51 K HN 0.326 nan 8.250 nan 0.000 0.439 52 R N -1.448 119.009 120.500 -0.072 0.000 2.365 52 R HA 0.129 4.477 4.340 0.014 0.000 0.223 52 R C -0.297 175.668 176.300 -0.560 0.000 0.899 52 R CA -0.058 55.847 56.100 -0.325 0.000 1.059 52 R CB 0.626 30.648 30.300 -0.464 0.000 1.086 52 R HN 0.083 nan 8.270 nan 0.000 0.522 53 Y N 0.763 121.065 120.300 0.003 0.000 2.499 53 Y HA 0.270 4.829 4.550 0.014 0.000 0.347 53 Y C -0.131 175.773 175.900 0.007 0.000 0.987 53 Y CA -1.558 56.545 58.100 0.005 0.000 1.044 53 Y CB 1.488 39.953 38.460 0.009 0.000 1.245 53 Y HN 0.013 nan 8.280 nan 0.000 0.461 54 N N 0.564 119.356 118.700 0.154 0.000 2.328 54 N HA 0.547 5.295 4.740 0.014 0.000 0.299 54 N C -2.802 172.768 175.510 0.101 0.000 1.179 54 N CA -2.227 50.883 53.050 0.099 0.000 0.793 54 N CB 2.272 40.792 38.487 0.055 0.000 1.366 54 N HN 0.073 nan 8.380 nan 0.000 0.493 55 P HA -0.204 nan 4.420 nan 0.000 0.215 55 P C 0.930 178.258 177.300 0.046 0.000 1.153 55 P CA 1.329 64.466 63.100 0.063 0.000 0.853 55 P CB 0.215 31.951 31.700 0.060 0.000 0.788 56 E N 0.293 120.517 120.200 0.041 0.000 2.070 56 E HA -0.255 4.104 4.350 0.014 0.000 0.197 56 E C 1.366 177.982 176.600 0.026 0.000 1.004 56 E CA 1.850 58.266 56.400 0.027 0.000 0.805 56 E CB -0.384 29.331 29.700 0.024 0.000 0.744 56 E HN 0.309 nan 8.360 nan 0.000 0.451 57 D N -0.496 119.932 120.400 0.046 0.000 2.347 57 D HA -0.118 4.530 4.640 0.014 0.000 0.215 57 D C 1.825 178.164 176.300 0.065 0.000 0.976 57 D CA 0.461 54.494 54.000 0.055 0.000 0.884 57 D CB -0.160 40.681 40.800 0.067 0.000 0.915 57 D HN 0.301 nan 8.370 nan 0.000 0.526 58 L N 0.013 121.270 121.223 0.056 0.000 2.270 58 L HA 0.090 4.438 4.340 0.014 0.000 0.210 58 L C 0.623 177.483 176.870 -0.018 0.000 1.104 58 L CA 0.006 54.858 54.840 0.021 0.000 0.804 58 L CB -0.183 41.877 42.059 0.001 0.000 0.937 58 L HN 0.082 nan 8.230 nan 0.000 0.450 59 I N 1.378 121.934 120.570 -0.024 0.000 2.662 59 I HA 0.019 4.197 4.170 0.014 0.000 0.285 59 I C 1.480 177.562 176.117 -0.058 0.000 1.161 59 I CA 1.083 62.346 61.300 -0.061 0.000 1.415 59 I CB -0.501 37.455 38.000 -0.073 0.000 1.385 59 I HN 0.410 nan 8.210 nan 0.000 0.552 60 G N 5.035 113.789 108.800 -0.076 0.000 2.176 60 G HA2 -0.201 3.767 3.960 0.014 0.000 0.253 60 G HA3 -0.201 3.767 3.960 0.014 0.000 0.253 60 G C 0.353 175.220 174.900 -0.055 0.000 0.979 60 G CA -0.395 44.666 45.100 -0.066 0.000 0.641 60 G HN 0.556 nan 8.290 nan 0.000 0.530 61 Q N 0.643 120.411 119.800 -0.052 0.000 2.293 61 Q HA 0.393 4.741 4.340 0.014 0.000 0.251 61 Q C 0.451 176.409 176.000 -0.070 0.000 0.930 61 Q CA 0.201 55.978 55.803 -0.044 0.000 0.893 61 Q CB 0.802 29.522 28.738 -0.029 0.000 1.215 61 Q HN 0.658 nan 8.270 nan 0.000 0.425 62 Q N 1.955 121.721 119.800 -0.057 0.000 2.241 62 Q HA 0.483 4.831 4.340 0.014 0.000 0.254 62 Q C -0.149 175.816 176.000 -0.059 0.000 0.917 62 Q CA -0.562 55.198 55.803 -0.072 0.000 0.919 62 Q CB 1.146 29.852 28.738 -0.053 0.000 1.237 62 Q HN 0.483 nan 8.270 nan 0.000 0.434 63 I N -1.584 118.942 120.570 -0.074 0.000 3.170 63 I HA 0.674 4.852 4.170 0.014 0.000 0.312 63 I C -0.798 175.328 176.117 0.014 0.000 1.085 63 I CA -1.185 60.092 61.300 -0.038 0.000 0.999 63 I CB 1.346 39.313 38.000 -0.056 0.000 1.233 63 I HN 0.223 nan 8.210 nan 0.000 0.467 64 V N 1.818 121.763 119.914 0.051 0.000 2.540 64 V HA 0.933 5.061 4.120 0.014 0.000 0.302 64 V C -0.003 176.161 176.094 0.117 0.000 1.035 64 V CA -0.227 62.127 62.300 0.091 0.000 0.873 64 V CB 0.734 32.597 31.823 0.067 0.000 0.992 64 V HN 1.189 nan 8.190 nan 0.000 0.428 65 A N 3.793 126.705 122.820 0.152 0.000 2.539 65 A HA 0.866 5.195 4.320 0.014 0.000 0.296 65 A C -1.040 176.524 177.584 -0.034 0.000 1.073 65 A CA -0.616 51.481 52.037 0.100 0.000 0.700 65 A CB 1.978 21.102 19.000 0.207 0.000 1.296 65 A HN 0.623 nan 8.150 nan 0.000 0.405 66 V N 2.399 122.261 119.914 -0.087 0.000 2.461 66 V HA 0.305 4.433 4.120 0.014 0.000 0.275 66 V C 1.254 177.139 176.094 -0.348 0.000 1.047 66 V CA 0.471 62.599 62.300 -0.287 0.000 0.955 66 V CB 1.071 32.624 31.823 -0.450 0.000 0.988 66 V HN 1.224 nan 8.190 nan 0.000 0.471 67 V N 1.499 121.166 119.914 -0.411 0.000 3.643 67 V HA 0.220 4.349 4.120 0.014 0.000 0.280 67 V C 0.973 176.877 176.094 -0.318 0.000 1.351 67 V CA 0.652 62.714 62.300 -0.396 0.000 1.073 67 V CB -0.047 31.468 31.823 -0.515 0.000 0.863 67 V HN 0.891 nan 8.190 nan 0.000 0.436 68 N N -0.318 118.152 118.700 -0.384 0.000 2.401 68 N HA 0.241 4.990 4.740 0.014 0.000 0.264 68 N C -0.606 174.786 175.510 -0.197 0.000 1.238 68 N CA -0.503 52.388 53.050 -0.266 0.000 0.889 68 N CB -0.204 38.138 38.487 -0.241 0.000 1.196 68 N HN 0.406 nan 8.380 nan 0.000 0.511 69 F N 1.287 121.191 119.950 -0.076 0.000 2.370 69 F HA 0.542 5.076 4.527 0.012 0.000 0.324 69 F C -1.474 174.299 175.800 -0.045 0.000 1.116 69 F CA -2.383 55.584 58.000 -0.054 0.000 1.123 69 F CB -0.264 38.711 39.000 -0.042 0.000 1.238 69 F HN -0.110 nan 8.300 nan 0.000 0.536 70 P HA 0.109 nan 4.420 nan 0.000 0.267 70 P C -2.462 174.886 177.300 0.080 0.000 1.200 70 P CA -0.740 62.409 63.100 0.082 0.000 0.772 70 P CB -0.414 31.314 31.700 0.047 0.000 0.855 71 P HA 0.103 nan 4.420 nan 0.000 0.269 71 P C -0.587 176.741 177.300 0.046 0.000 1.215 71 P CA -0.053 63.078 63.100 0.052 0.000 0.780 71 P CB 0.664 32.387 31.700 0.037 0.000 0.898 72 K N 2.625 123.058 120.400 0.055 0.000 2.185 72 K HA 0.349 4.678 4.320 0.014 0.000 0.269 72 K C -0.385 176.255 176.600 0.067 0.000 0.987 72 K CA -0.654 55.662 56.287 0.048 0.000 0.865 72 K CB 0.782 33.311 32.500 0.048 0.000 1.090 72 K HN 0.352 nan 8.250 nan 0.000 0.450 73 R N 2.644 123.180 120.500 0.061 0.000 2.480 73 R HA 0.433 4.781 4.340 0.014 0.000 0.306 73 R C -1.294 175.060 176.300 0.091 0.000 0.958 73 R CA -0.914 55.233 56.100 0.078 0.000 0.861 73 R CB 2.112 32.442 30.300 0.049 0.000 1.171 73 R HN 0.251 nan 8.270 nan 0.000 0.445 74 V N 2.248 122.252 119.914 0.149 0.000 2.409 74 V HA 0.407 4.536 4.120 0.014 0.000 0.290 74 V C 0.277 176.502 176.094 0.218 0.000 1.017 74 V CA -0.513 61.884 62.300 0.161 0.000 0.841 74 V CB 1.470 33.395 31.823 0.169 0.000 1.003 74 V HN 1.034 nan 8.190 nan 0.000 0.426 75 A N 4.008 126.909 122.820 0.136 0.000 2.687 75 A HA 0.070 4.398 4.320 0.014 0.000 0.299 75 A C 1.775 179.383 177.584 0.041 0.000 1.497 75 A CA 1.374 53.488 52.037 0.128 0.000 0.751 75 A CB -1.495 17.631 19.000 0.209 0.000 1.048 75 A HN 2.650 nan 8.150 nan 0.000 0.464 76 G N -3.122 105.652 108.800 -0.043 0.000 2.225 76 G HA2 -0.231 3.737 3.960 0.014 0.000 0.254 76 G HA3 -0.231 3.737 3.960 0.014 0.000 0.254 76 G C 0.018 174.739 174.900 -0.298 0.000 0.988 76 G CA 0.509 45.481 45.100 -0.214 0.000 0.625 76 G HN 1.438 nan 8.290 nan 0.000 0.527 77 F N 1.856 121.835 119.950 0.047 0.000 2.371 77 F HA 0.537 5.072 4.527 0.013 0.000 0.363 77 F C 0.686 176.508 175.800 0.037 0.000 1.122 77 F CA -0.635 57.389 58.000 0.041 0.000 1.129 77 F CB 1.528 40.592 39.000 0.106 0.000 1.173 77 F HN -0.000 nan 8.300 nan 0.000 0.489 78 K N 2.382 122.871 120.400 0.148 0.000 2.258 78 K HA 0.451 4.779 4.320 0.014 0.000 0.284 78 K C -0.625 176.045 176.600 0.115 0.000 1.051 78 K CA -0.200 56.149 56.287 0.103 0.000 0.923 78 K CB 0.729 33.259 32.500 0.051 0.000 1.046 78 K HN 0.580 nan 8.250 nan 0.000 0.474 79 S N 3.549 119.312 115.700 0.105 0.000 2.498 79 S HA 0.162 4.640 4.470 0.014 0.000 0.317 79 S C 0.032 174.677 174.600 0.075 0.000 1.090 79 S CA -0.724 57.533 58.200 0.096 0.000 1.089 79 S CB 1.540 64.802 63.200 0.103 0.000 0.997 79 S HN 0.695 nan 8.310 nan 0.000 0.470 80 E N 1.098 121.336 120.200 0.063 0.000 2.415 80 E HA 0.091 4.449 4.350 0.014 0.000 0.197 80 E C 0.400 177.004 176.600 0.007 0.000 1.007 80 E CA 0.152 56.572 56.400 0.033 0.000 0.890 80 E CB 0.584 30.296 29.700 0.019 0.000 0.891 80 E HN 0.533 nan 8.360 nan 0.000 0.496 81 V N -1.029 118.903 119.914 0.030 0.000 3.007 81 V HA 0.490 4.618 4.120 0.014 0.000 0.311 81 V C -1.161 174.982 176.094 0.082 0.000 1.120 81 V CA -1.406 60.894 62.300 0.000 0.000 0.980 81 V CB 2.053 33.828 31.823 -0.080 0.000 1.033 81 V HN -0.037 nan 8.190 nan 0.000 0.429 82 L N 4.205 125.491 121.223 0.105 0.000 2.262 82 L HA 0.657 5.005 4.340 0.014 0.000 0.288 82 L C -0.265 176.672 176.870 0.111 0.000 1.035 82 L CA -0.017 54.909 54.840 0.143 0.000 0.820 82 L CB 1.108 43.320 42.059 0.255 0.000 1.204 82 L HN 0.672 nan 8.230 nan 0.000 0.424 83 V N 6.627 126.601 119.914 0.099 0.000 2.488 83 V HA 0.230 4.359 4.120 0.014 0.000 0.277 83 V C 0.499 176.631 176.094 0.064 0.000 1.046 83 V CA -0.359 61.991 62.300 0.082 0.000 0.986 83 V CB 0.955 32.813 31.823 0.058 0.000 0.989 83 V HN 0.596 nan 8.190 nan 0.000 0.475 84 L N 4.628 125.889 121.223 0.062 0.000 2.325 84 L HA 0.857 5.205 4.340 0.014 0.000 0.279 84 L C 0.640 177.536 176.870 0.043 0.000 1.054 84 L CA 0.023 54.899 54.840 0.061 0.000 0.804 84 L CB 1.524 43.626 42.059 0.072 0.000 1.200 84 L HN 0.809 nan 8.230 nan 0.000 0.436 85 G N 0.790 109.618 108.800 0.047 0.000 2.698 85 G HA2 0.542 4.510 3.960 0.014 0.000 0.293 85 G HA3 0.542 4.510 3.960 0.014 0.000 0.293 85 G C -1.013 173.919 174.900 0.053 0.000 1.437 85 G CA -0.548 44.580 45.100 0.046 0.000 0.852 85 G HN 0.720 nan 8.290 nan 0.000 0.499 86 G N -1.113 107.721 108.800 0.057 0.000 2.415 86 G HA2 0.504 4.472 3.960 0.014 0.000 0.269 86 G HA3 0.504 4.472 3.960 0.014 0.000 0.269 86 G C -0.554 174.377 174.900 0.051 0.000 1.209 86 G CA -0.257 44.874 45.100 0.051 0.000 0.835 86 G HN 0.968 nan 8.290 nan 0.000 0.534 87 V N 4.807 124.745 119.914 0.040 0.000 2.276 87 V HA 0.217 4.346 4.120 0.014 0.000 0.268 87 V C -1.101 175.010 176.094 0.027 0.000 1.032 87 V CA -0.905 61.416 62.300 0.035 0.000 0.810 87 V CB 1.539 33.380 31.823 0.031 0.000 1.060 87 V HN 0.801 nan 8.190 nan 0.000 0.446 88 P HA 0.059 nan 4.420 nan 0.000 0.227 88 P C 0.214 177.523 177.300 0.014 0.000 1.161 88 P CA 0.720 63.832 63.100 0.019 0.000 0.788 88 P CB 0.812 32.523 31.700 0.018 0.000 0.822 89 E N -1.448 118.761 120.200 0.014 0.000 2.437 89 E HA 0.614 4.972 4.350 0.014 0.000 0.280 89 E C -1.318 175.289 176.600 0.010 0.000 1.044 89 E CA -1.286 55.120 56.400 0.010 0.000 0.826 89 E CB 0.729 30.433 29.700 0.006 0.000 1.358 89 E HN -0.075 nan 8.360 nan 0.000 0.459 90 A N 0.445 123.269 122.820 0.007 0.000 2.546 90 A HA 0.450 4.779 4.320 0.014 0.000 0.243 90 A C 1.315 178.902 177.584 0.005 0.000 1.063 90 A CA 0.937 52.977 52.037 0.005 0.000 0.757 90 A CB -0.974 18.027 19.000 0.002 0.000 0.991 90 A HN 1.607 nan 8.150 nan 0.000 0.503 91 G N 1.413 110.217 108.800 0.006 0.000 2.179 91 G HA2 -0.204 3.764 3.960 0.014 0.000 0.260 91 G HA3 -0.204 3.764 3.960 0.014 0.000 0.260 91 G C -0.027 174.883 174.900 0.015 0.000 0.977 91 G CA 0.526 45.630 45.100 0.005 0.000 0.641 91 G HN 1.038 nan 8.290 nan 0.000 0.533 92 D N 0.429 120.842 120.400 0.021 0.000 2.425 92 D HA 0.592 5.240 4.640 0.014 0.000 0.240 92 D C -0.340 175.991 176.300 0.050 0.000 1.080 92 D CA -0.317 53.701 54.000 0.031 0.000 0.836 92 D CB 1.655 42.466 40.800 0.019 0.000 1.125 92 D HN 0.203 nan 8.370 nan 0.000 0.525 93 V N 3.749 123.714 119.914 0.085 0.000 2.588 93 V HA 0.447 4.576 4.120 0.014 0.000 0.304 93 V C -0.173 176.038 176.094 0.195 0.000 1.042 93 V CA -0.868 61.499 62.300 0.112 0.000 0.877 93 V CB 2.112 33.997 31.823 0.104 0.000 0.996 93 V HN 0.363 nan 8.190 nan 0.000 0.425 94 V N 5.880 125.893 119.914 0.165 0.000 2.409 94 V HA 0.441 4.569 4.120 0.014 0.000 0.291 94 V C 0.024 176.219 176.094 0.168 0.000 1.020 94 V CA -0.531 61.904 62.300 0.226 0.000 0.848 94 V CB 1.682 33.584 31.823 0.132 0.000 0.990 94 V HN 0.666 nan 8.190 nan 0.000 0.430 95 L N 5.294 126.618 121.223 0.169 0.000 2.461 95 L HA 0.303 4.651 4.340 0.014 0.000 0.272 95 L C 0.163 177.061 176.870 0.047 0.000 1.197 95 L CA -0.083 54.763 54.840 0.010 0.000 0.836 95 L CB 0.399 42.352 42.059 -0.177 0.000 1.105 95 L HN 0.415 nan 8.230 nan 0.000 0.477 96 L N 3.024 124.265 121.223 0.031 0.000 2.452 96 L HA 0.277 4.625 4.340 0.014 0.000 0.267 96 L C 0.103 176.988 176.870 0.025 0.000 1.188 96 L CA -0.120 54.742 54.840 0.037 0.000 0.821 96 L CB 0.673 42.758 42.059 0.044 0.000 1.102 96 L HN 0.700 nan 8.230 nan 0.000 0.470 97 Q N 1.650 121.468 119.800 0.030 0.000 2.482 97 Q HA 0.575 4.923 4.340 0.014 0.000 0.286 97 Q C -2.872 173.143 176.000 0.025 0.000 1.007 97 Q CA -1.772 54.044 55.803 0.021 0.000 0.801 97 Q CB 1.806 30.557 28.738 0.022 0.000 1.455 97 Q HN 0.329 nan 8.270 nan 0.000 0.398 98 P HA 0.093 nan 4.420 nan 0.000 0.275 98 P C -0.448 176.863 177.300 0.018 0.000 1.228 98 P CA -0.151 62.961 63.100 0.020 0.000 0.786 98 P CB 0.988 32.697 31.700 0.016 0.000 0.927 99 N N 1.784 120.495 118.700 0.019 0.000 2.381 99 N HA -0.062 4.686 4.740 0.014 0.000 0.182 99 N C 0.371 175.889 175.510 0.013 0.000 1.025 99 N CA 1.078 54.138 53.050 0.017 0.000 0.888 99 N CB 0.010 38.507 38.487 0.017 0.000 0.965 99 N HN 0.395 nan 8.380 nan 0.000 0.438 100 M N -0.334 119.273 119.600 0.012 0.000 2.618 100 M HA 0.260 4.748 4.480 0.014 0.000 0.281 100 M C -0.863 175.440 176.300 0.005 0.000 1.267 100 M CA -0.845 54.460 55.300 0.008 0.000 0.845 100 M CB 2.342 34.947 32.600 0.008 0.000 1.732 100 M HN -0.091 nan 8.290 nan 0.000 0.461 101 E N 1.621 121.822 120.200 0.001 0.000 2.414 101 E HA 0.326 4.684 4.350 0.014 0.000 0.263 101 E C -1.345 175.255 176.600 -0.001 0.000 1.000 101 E CA 0.284 56.683 56.400 -0.003 0.000 0.914 101 E CB 0.756 30.453 29.700 -0.006 0.000 0.948 101 E HN 0.342 nan 8.360 nan 0.000 0.444 102 L N 3.995 125.216 121.223 -0.003 0.000 2.354 102 L HA 0.428 4.776 4.340 0.014 0.000 0.264 102 L C -2.339 174.529 176.870 -0.004 0.000 1.008 102 L CA -2.486 52.355 54.840 0.002 0.000 0.819 102 L CB 1.927 43.991 42.059 0.009 0.000 1.339 102 L HN 0.311 nan 8.230 nan 0.000 0.420 103 P HA 0.039 nan 4.420 nan 0.000 0.266 103 P C -1.030 176.270 177.300 0.000 0.000 1.195 103 P CA -0.243 62.857 63.100 -0.000 0.000 0.768 103 P CB 0.249 31.953 31.700 0.006 0.000 0.838 104 N N 1.782 120.475 118.700 -0.012 0.000 2.407 104 N HA 0.163 4.911 4.740 0.014 0.000 0.250 104 N C 1.603 177.137 175.510 0.040 0.000 1.236 104 N CA 1.566 54.607 53.050 -0.016 0.000 0.879 104 N CB -0.087 38.372 38.487 -0.048 0.000 1.088 104 N HN 0.745 nan 8.380 nan 0.000 0.450 105 G N 0.582 109.444 108.800 0.103 0.000 2.176 105 G HA2 -0.297 3.671 3.960 0.014 0.000 0.253 105 G HA3 -0.297 3.671 3.960 0.014 0.000 0.253 105 G C 0.204 175.153 174.900 0.081 0.000 0.979 105 G CA 0.475 45.657 45.100 0.136 0.000 0.641 105 G HN 0.635 nan 8.290 nan 0.000 0.530 106 T N 2.028 116.618 114.554 0.061 0.000 2.908 106 T HA 0.351 4.709 4.350 0.014 0.000 0.301 106 T C 0.769 175.495 174.700 0.042 0.000 1.019 106 T CA 0.565 62.690 62.100 0.041 0.000 1.152 106 T CB 0.722 69.610 68.868 0.034 0.000 0.966 106 T HN 0.436 nan 8.240 nan 0.000 0.540 107 K N 2.701 123.116 120.400 0.024 0.000 2.185 107 K HA 0.450 4.779 4.320 0.014 0.000 0.271 107 K C -0.201 176.414 176.600 0.025 0.000 1.013 107 K CA -0.395 55.898 56.287 0.010 0.000 0.943 107 K CB 0.926 33.421 32.500 -0.008 0.000 0.998 107 K HN 0.485 nan 8.250 nan 0.000 0.468 108 I N 1.823 122.406 120.570 0.023 0.000 2.377 108 I HA 0.173 4.351 4.170 0.014 0.000 0.293 108 I C 0.044 176.220 176.117 0.098 0.000 0.987 108 I CA -0.065 61.273 61.300 0.063 0.000 1.185 108 I CB 1.710 39.752 38.000 0.070 0.000 1.341 108 I HN 0.753 nan 8.210 nan 0.000 0.455 109 S N 0.000 115.794 115.700 0.157 0.000 2.498 109 S HA 0.000 4.478 4.470 0.014 0.000 0.327 109 S CA 0.000 58.360 58.200 0.266 0.000 1.107 109 S CB 0.000 63.318 63.200 0.196 0.000 0.593 109 S HN 0.000 nan 8.310 nan 0.000 0.517