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 1eef_1_M DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 P HA 0.243 nan 4.420 nan 0.000 0.268 2 P C 0.238 177.545 177.300 0.012 0.000 1.208 2 P CA -0.041 63.071 63.100 0.019 0.000 0.777 2 P CB 0.530 32.250 31.700 0.034 0.000 0.875 3 Q N -0.218 119.586 119.800 0.006 0.000 2.396 3 Q HA 0.085 4.426 4.340 0.001 0.000 0.220 3 Q C 0.615 176.615 176.000 -0.002 0.000 0.900 3 Q CA 0.952 56.757 55.803 0.002 0.000 0.925 3 Q CB 0.476 29.214 28.738 -0.000 0.000 1.065 3 Q HN 0.727 nan 8.270 nan 0.000 0.535 4 T N -3.476 111.075 114.554 -0.004 0.000 2.865 4 T HA 0.420 4.771 4.350 0.001 0.000 0.294 4 T C 0.866 175.557 174.700 -0.015 0.000 1.119 4 T CA -0.761 61.332 62.100 -0.011 0.000 1.007 4 T CB 1.009 69.868 68.868 -0.015 0.000 1.225 4 T HN -0.001 nan 8.240 nan 0.000 0.515 5 I N 0.546 121.100 120.570 -0.027 0.000 2.286 5 I HA -0.158 4.013 4.170 0.001 0.000 0.248 5 I C 2.193 178.282 176.117 -0.047 0.000 1.115 5 I CA 1.694 62.968 61.300 -0.044 0.000 1.392 5 I CB -0.258 37.708 38.000 -0.057 0.000 1.065 5 I HN 0.854 nan 8.210 nan 0.000 0.418 6 T N 0.141 114.670 114.554 -0.041 0.000 2.746 6 T HA -0.240 4.110 4.350 0.001 0.000 0.267 6 T C 1.724 176.411 174.700 -0.022 0.000 1.039 6 T CA 1.726 63.801 62.100 -0.041 0.000 1.142 6 T CB -0.223 68.621 68.868 -0.040 0.000 0.866 6 T HN 0.483 nan 8.240 nan 0.000 0.444 7 E N 0.512 120.705 120.200 -0.011 0.000 2.072 7 E HA -0.089 4.262 4.350 0.001 0.000 0.191 7 E C 2.208 178.823 176.600 0.024 0.000 0.985 7 E CA 0.743 57.144 56.400 0.002 0.000 0.801 7 E CB -0.189 29.512 29.700 0.001 0.000 0.750 7 E HN 0.403 nan 8.360 nan 0.000 0.452 8 L N 0.350 121.592 121.223 0.030 0.000 2.017 8 L HA -0.213 4.128 4.340 0.001 0.000 0.208 8 L C 2.642 179.597 176.870 0.142 0.000 1.073 8 L CA 1.582 56.473 54.840 0.084 0.000 0.745 8 L CB -0.411 41.675 42.059 0.045 0.000 0.894 8 L HN 0.357 nan 8.230 nan 0.000 0.432 9 c N -0.167 118.453 118.600 0.034 0.000 2.403 9 c HA -0.171 4.399 4.570 0.001 0.000 0.277 9 c C 3.239 177.382 174.090 0.087 0.000 1.248 9 c CA 1.394 57.724 56.329 0.001 0.000 1.762 9 c CB -1.020 41.436 42.510 -0.091 0.000 2.014 9 c HN 0.818 nan 8.230 nan 0.000 0.486 10 S N -0.323 115.411 115.700 0.057 0.000 2.561 10 S HA -0.016 4.454 4.470 0.001 0.000 0.225 10 S C 1.312 175.939 174.600 0.045 0.000 0.977 10 S CA 0.966 59.191 58.200 0.042 0.000 0.926 10 S CB -0.669 62.536 63.200 0.009 0.000 0.769 10 S HN 0.786 nan 8.310 nan 0.000 0.533 11 E N -0.297 119.943 120.200 0.067 0.000 2.435 11 E HA 0.087 4.438 4.350 0.001 0.000 0.195 11 E C -0.613 175.852 176.600 -0.225 0.000 1.029 11 E CA 0.335 56.678 56.400 -0.094 0.000 0.865 11 E CB 0.073 29.666 29.700 -0.178 0.000 0.833 11 E HN 0.652 nan 8.360 nan 0.000 0.510 12 Y N 0.323 120.638 120.300 0.027 0.000 2.496 12 Y HA 0.373 4.923 4.550 0.000 0.000 0.331 12 Y C 0.593 176.544 175.900 0.085 0.000 1.140 12 Y CA -1.010 57.137 58.100 0.080 0.000 1.166 12 Y CB 0.938 39.468 38.460 0.116 0.000 1.249 12 Y HN -0.304 nan 8.280 nan 0.000 0.479 13 R N 0.501 121.168 120.500 0.278 0.000 2.500 13 R HA 0.229 4.569 4.340 0.001 0.000 0.275 13 R C -0.198 176.272 176.300 0.284 0.000 1.051 13 R CA -0.401 55.823 56.100 0.206 0.000 1.088 13 R CB 0.172 30.561 30.300 0.148 0.000 1.063 13 R HN 0.862 nan 8.270 nan 0.000 0.511 14 N N -1.155 117.667 118.700 0.203 0.000 2.741 14 N HA -0.209 4.532 4.740 0.001 0.000 0.250 14 N C -0.888 174.758 175.510 0.227 0.000 1.115 14 N CA 1.257 54.441 53.050 0.223 0.000 0.724 14 N CB -0.999 37.647 38.487 0.266 0.000 1.090 14 N HN 0.765 nan 8.380 nan 0.000 0.558 15 T N -3.088 111.536 114.554 0.116 0.000 2.942 15 T HA 0.676 5.026 4.350 0.001 0.000 0.289 15 T C -0.511 174.170 174.700 -0.032 0.000 1.044 15 T CA -0.754 61.328 62.100 -0.029 0.000 1.023 15 T CB 3.038 71.797 68.868 -0.182 0.000 1.123 15 T HN 0.221 nan 8.240 nan 0.000 0.512 16 Q N 0.512 120.267 119.800 -0.076 0.000 2.426 16 Q HA 0.476 4.816 4.340 0.001 0.000 0.278 16 Q C -1.863 174.027 176.000 -0.183 0.000 1.007 16 Q CA -0.924 54.802 55.803 -0.129 0.000 0.850 16 Q CB 2.018 30.677 28.738 -0.131 0.000 1.427 16 Q HN 0.697 nan 8.270 nan 0.000 0.391 17 I N 3.342 123.763 120.570 -0.247 0.000 2.365 17 I HA 0.293 4.463 4.170 0.001 0.000 0.291 17 I C -0.913 174.992 176.117 -0.353 0.000 1.004 17 I CA -0.246 60.928 61.300 -0.209 0.000 1.311 17 I CB 0.635 38.543 38.000 -0.152 0.000 1.401 17 I HN 0.659 nan 8.210 nan 0.000 0.491 18 Y N 3.447 123.689 120.300 -0.096 0.000 2.341 18 Y HA 0.270 4.820 4.550 0.001 0.000 0.338 18 Y C 0.615 176.465 175.900 -0.084 0.000 0.965 18 Y CA -0.547 57.523 58.100 -0.050 0.000 1.108 18 Y CB 1.874 40.346 38.460 0.021 0.000 1.180 18 Y HN 0.389 nan 8.280 nan 0.000 0.458 19 T N 5.392 119.971 114.554 0.043 0.000 2.728 19 T HA 0.245 4.596 4.350 0.001 0.000 0.296 19 T C 0.714 175.397 174.700 -0.028 0.000 0.940 19 T CA -0.022 62.070 62.100 -0.013 0.000 1.013 19 T CB 0.465 69.317 68.868 -0.027 0.000 0.912 19 T HN 0.490 nan 8.240 nan 0.000 0.484 20 I N 2.854 123.362 120.570 -0.104 0.000 2.899 20 I HA 0.161 4.331 4.170 0.001 0.000 0.257 20 I C 1.318 177.358 176.117 -0.129 0.000 1.115 20 I CA 0.222 61.394 61.300 -0.213 0.000 1.451 20 I CB -0.265 37.409 38.000 -0.545 0.000 1.251 20 I HN 0.645 nan 8.210 nan 0.000 0.456 21 N N 1.901 120.550 118.700 -0.085 0.000 2.714 21 N HA -0.233 4.507 4.740 0.001 0.000 0.252 21 N C -0.855 174.650 175.510 -0.008 0.000 1.014 21 N CA 0.894 53.924 53.050 -0.032 0.000 0.735 21 N CB -0.918 37.556 38.487 -0.021 0.000 0.924 21 N HN 0.496 nan 8.380 nan 0.000 0.540 22 D N -1.030 119.374 120.400 0.008 0.000 2.622 22 D HA 0.311 4.952 4.640 0.001 0.000 0.255 22 D C -0.860 175.559 176.300 0.199 0.000 1.246 22 D CA -0.585 53.469 54.000 0.090 0.000 0.795 22 D CB 0.867 41.734 40.800 0.113 0.000 1.369 22 D HN 0.362 nan 8.370 nan 0.000 0.425 23 K N 1.025 121.546 120.400 0.201 0.000 2.138 23 K HA 0.475 4.795 4.320 0.001 0.000 0.251 23 K C 0.161 176.954 176.600 0.321 0.000 1.015 23 K CA -0.602 55.809 56.287 0.208 0.000 0.917 23 K CB 0.829 33.377 32.500 0.080 0.000 1.021 23 K HN 0.376 nan 8.250 nan 0.000 0.485 24 I N 2.469 123.167 120.570 0.213 0.000 2.588 24 I HA -0.100 4.071 4.170 0.001 0.000 0.283 24 I C 1.177 177.326 176.117 0.052 0.000 1.119 24 I CA -0.304 60.972 61.300 -0.040 0.000 1.419 24 I CB 0.764 38.809 38.000 0.075 0.000 1.394 24 I HN 0.668 nan 8.210 nan 0.000 0.562 25 L N 5.841 127.016 121.223 -0.081 0.000 2.168 25 L HA 0.101 4.441 4.340 0.001 0.000 0.203 25 L C 0.863 177.810 176.870 0.129 0.000 1.078 25 L CA 1.243 56.112 54.840 0.048 0.000 0.780 25 L CB 0.031 42.091 42.059 0.002 0.000 0.939 25 L HN 0.758 nan 8.230 nan 0.000 0.451 26 S N -1.980 113.709 115.700 -0.019 0.000 2.546 26 S HA 0.475 4.946 4.470 0.001 0.000 0.274 26 S C -1.251 173.204 174.600 -0.241 0.000 1.121 26 S CA -0.601 57.537 58.200 -0.102 0.000 0.887 26 S CB 1.395 64.535 63.200 -0.101 0.000 1.094 26 S HN 0.175 nan 8.310 nan 0.000 0.474 27 Y N 1.164 121.104 120.300 -0.600 0.000 2.391 27 Y HA 0.670 5.220 4.550 0.001 0.000 0.341 27 Y C -1.018 174.676 175.900 -0.344 0.000 0.965 27 Y CA -0.186 57.593 58.100 -0.535 0.000 1.067 27 Y CB 2.192 40.125 38.460 -0.879 0.000 1.199 27 Y HN 0.854 nan 8.280 nan 0.000 0.450 28 T N 6.496 120.601 114.554 -0.748 0.000 2.881 28 T HA 0.310 4.660 4.350 0.001 0.000 0.290 28 T C -1.548 172.733 174.700 -0.697 0.000 1.000 28 T CA -0.787 60.986 62.100 -0.544 0.000 0.978 28 T CB 1.342 70.028 68.868 -0.303 0.000 0.997 28 T HN 0.693 nan 8.240 nan 0.000 0.443 29 E N 1.890 121.812 120.200 -0.462 0.000 2.256 29 E HA 0.570 4.921 4.350 0.001 0.000 0.268 29 E C -1.380 175.138 176.600 -0.136 0.000 0.877 29 E CA -0.589 55.630 56.400 -0.303 0.000 0.757 29 E CB 1.599 31.198 29.700 -0.168 0.000 1.183 29 E HN 0.522 nan 8.360 nan 0.000 0.418 30 S N 4.195 119.833 115.700 -0.103 0.000 2.521 30 S HA 0.389 4.859 4.470 0.001 0.000 0.295 30 S C 0.191 174.768 174.600 -0.037 0.000 1.098 30 S CA -0.663 57.499 58.200 -0.062 0.000 0.999 30 S CB 0.938 64.100 63.200 -0.063 0.000 1.034 30 S HN 0.671 nan 8.310 nan 0.000 0.483 31 M N 3.543 123.129 119.600 -0.024 0.000 2.405 31 M HA 0.587 5.067 4.480 0.001 0.000 0.292 31 M C 0.431 176.723 176.300 -0.013 0.000 1.111 31 M CA -0.574 54.718 55.300 -0.014 0.000 0.979 31 M CB 0.253 32.849 32.600 -0.006 0.000 1.426 31 M HN 0.489 nan 8.290 nan 0.000 0.509 32 A N 1.720 124.529 122.820 -0.018 0.000 2.498 32 A HA 0.550 4.870 4.320 0.001 0.000 0.239 32 A C 0.881 178.458 177.584 -0.012 0.000 1.068 32 A CA 0.129 52.157 52.037 -0.015 0.000 0.766 32 A CB -0.267 18.722 19.000 -0.018 0.000 1.003 32 A HN 0.627 nan 8.150 nan 0.000 0.497 33 G N 0.822 109.617 108.800 -0.009 0.000 2.192 33 G HA2 0.327 4.287 3.960 0.001 0.000 0.258 33 G HA3 0.327 4.287 3.960 0.001 0.000 0.258 33 G C 0.573 175.468 174.900 -0.007 0.000 1.185 33 G CA 0.557 45.653 45.100 -0.007 0.000 0.976 33 G HN 1.022 nan 8.290 nan 0.000 0.446 34 K N 0.506 120.902 120.400 -0.005 0.000 3.512 34 K HA -0.158 4.163 4.320 0.001 0.000 0.309 34 K C 0.894 177.491 176.600 -0.005 0.000 1.350 34 K CA 1.293 57.578 56.287 -0.004 0.000 0.960 34 K CB -0.560 31.937 32.500 -0.004 0.000 1.290 34 K HN 0.555 nan 8.250 nan 0.000 0.454 35 R N 0.846 121.340 120.500 -0.010 0.000 2.688 35 R HA 0.087 4.428 4.340 0.001 0.000 0.396 35 R C -1.064 175.224 176.300 -0.020 0.000 1.081 35 R CA -0.278 55.814 56.100 -0.014 0.000 1.093 35 R CB 0.703 30.991 30.300 -0.020 0.000 1.338 35 R HN 0.127 nan 8.270 nan 0.000 0.613 36 E N 2.781 122.972 120.200 -0.014 0.000 1.791 36 E HA 0.130 4.481 4.350 0.001 0.000 0.263 36 E C 0.523 177.111 176.600 -0.020 0.000 1.213 36 E CA 0.271 56.660 56.400 -0.017 0.000 0.991 36 E CB 0.262 29.956 29.700 -0.011 0.000 1.068 36 E HN 0.308 nan 8.360 nan 0.000 0.417 37 M N -1.271 118.308 119.600 -0.035 0.000 2.924 37 M HA 0.685 5.166 4.480 0.001 0.000 0.271 37 M C -1.310 174.939 176.300 -0.084 0.000 1.280 37 M CA -1.235 54.041 55.300 -0.039 0.000 0.813 37 M CB 1.536 34.119 32.600 -0.027 0.000 1.658 37 M HN -0.052 nan 8.290 nan 0.000 0.467 38 V N 1.453 121.311 119.914 -0.093 0.000 2.789 38 V HA 0.659 4.780 4.120 0.001 0.000 0.311 38 V C -0.960 175.040 176.094 -0.156 0.000 1.073 38 V CA -0.537 61.647 62.300 -0.193 0.000 0.921 38 V CB 2.303 34.035 31.823 -0.151 0.000 1.009 38 V HN 0.724 nan 8.190 nan 0.000 0.426 39 I N 5.597 126.021 120.570 -0.243 0.000 2.498 39 I HA 0.598 4.769 4.170 0.001 0.000 0.290 39 I C -0.598 175.398 176.117 -0.201 0.000 1.032 39 I CA -0.577 60.627 61.300 -0.159 0.000 1.073 39 I CB 1.906 39.818 38.000 -0.146 0.000 1.251 39 I HN 0.586 nan 8.210 nan 0.000 0.426 40 I N 2.452 122.955 120.570 -0.111 0.000 2.740 40 I HA 0.845 5.015 4.170 0.001 0.000 0.303 40 I C -0.366 175.612 176.117 -0.232 0.000 1.044 40 I CA -0.377 60.822 61.300 -0.168 0.000 1.064 40 I CB 2.418 40.350 38.000 -0.114 0.000 1.249 40 I HN 0.589 nan 8.210 nan 0.000 0.433 41 T N 0.381 114.718 114.554 -0.362 0.000 2.901 41 T HA 0.734 5.084 4.350 0.001 0.000 0.293 41 T C -1.029 173.342 174.700 -0.549 0.000 1.084 41 T CA -0.554 61.346 62.100 -0.334 0.000 1.008 41 T CB 1.828 70.586 68.868 -0.184 0.000 1.170 41 T HN 0.486 nan 8.240 nan 0.000 0.509 42 F N 0.163 120.095 119.950 -0.030 0.000 2.593 42 F HA 0.614 5.141 4.527 0.001 0.000 0.320 42 F C 1.587 177.384 175.800 -0.005 0.000 1.060 42 F CA -1.405 56.602 58.000 0.012 0.000 0.940 42 F CB 2.303 41.318 39.000 0.025 0.000 1.268 42 F HN 0.721 nan 8.300 nan 0.000 0.475 43 K N 0.342 120.866 120.400 0.207 0.000 2.152 43 K HA -0.171 4.149 4.320 0.001 0.000 0.206 43 K C 1.851 178.510 176.600 0.097 0.000 1.048 43 K CA 1.843 58.199 56.287 0.115 0.000 0.933 43 K CB -0.106 32.457 32.500 0.105 0.000 0.721 43 K HN 0.693 nan 8.250 nan 0.000 0.447 44 S N -1.271 114.507 115.700 0.129 0.000 2.547 44 S HA 0.004 4.475 4.470 0.001 0.000 0.235 44 S C 1.431 176.059 174.600 0.047 0.000 0.980 44 S CA 0.990 59.236 58.200 0.078 0.000 0.941 44 S CB -0.125 63.114 63.200 0.064 0.000 0.763 44 S HN 0.603 nan 8.310 nan 0.000 0.532 45 G N 0.492 109.320 108.800 0.046 0.000 2.279 45 G HA2 -0.252 3.708 3.960 0.001 0.000 0.223 45 G HA3 -0.252 3.708 3.960 0.001 0.000 0.223 45 G C -0.198 174.647 174.900 -0.091 0.000 1.015 45 G CA -0.066 45.024 45.100 -0.017 0.000 0.621 45 G HN 0.607 nan 8.290 nan 0.000 0.506 46 E N 1.606 121.742 120.200 -0.106 0.000 2.529 46 E HA 0.405 4.756 4.350 0.001 0.000 0.259 46 E C -0.155 176.149 176.600 -0.494 0.000 0.966 46 E CA 1.037 57.191 56.400 -0.409 0.000 0.937 46 E CB 0.459 29.924 29.700 -0.391 0.000 0.923 46 E HN 0.207 nan 8.360 nan 0.000 0.468 47 T N 3.773 117.856 114.554 -0.785 0.000 2.841 47 T HA 0.538 4.889 4.350 0.001 0.000 0.285 47 T C -1.035 173.276 174.700 -0.649 0.000 0.991 47 T CA -0.616 61.173 62.100 -0.519 0.000 0.966 47 T CB 0.333 69.035 68.868 -0.276 0.000 0.962 47 T HN 0.186 nan 8.240 nan 0.000 0.438 48 F N 1.518 121.466 119.950 -0.003 0.000 2.629 48 F HA 0.633 5.161 4.527 0.000 0.000 0.316 48 F C 0.013 175.813 175.800 -0.000 0.000 1.081 48 F CA -1.157 56.849 58.000 0.009 0.000 0.954 48 F CB 2.013 41.043 39.000 0.049 0.000 1.337 48 F HN 0.505 nan 8.300 nan 0.000 0.474 49 Q N -0.205 119.743 119.800 0.247 0.000 2.451 49 Q HA 0.841 5.181 4.340 0.001 0.000 0.281 49 Q C -2.153 173.924 176.000 0.129 0.000 1.099 49 Q CA -1.120 54.760 55.803 0.128 0.000 0.806 49 Q CB 2.588 31.379 28.738 0.090 0.000 1.419 49 Q HN 0.404 nan 8.270 nan 0.000 0.427 50 V N 2.085 122.049 119.914 0.083 0.000 2.328 50 V HA 0.214 4.334 4.120 0.001 0.000 0.278 50 V C -0.261 175.877 176.094 0.073 0.000 1.021 50 V CA -0.550 61.803 62.300 0.089 0.000 0.838 50 V CB 1.040 32.897 31.823 0.057 0.000 0.999 50 V HN 0.771 nan 8.190 nan 0.000 0.447 51 E N 2.670 122.939 120.200 0.114 0.000 2.418 51 E HA 0.153 4.504 4.350 0.001 0.000 0.261 51 E C -0.302 176.346 176.600 0.080 0.000 1.070 51 E CA -0.317 56.149 56.400 0.110 0.000 0.931 51 E CB 1.019 30.818 29.700 0.166 0.000 0.954 51 E HN 0.453 nan 8.360 nan 0.000 0.439 52 V N 4.314 124.269 119.914 0.069 0.000 2.673 52 V HA 0.012 4.133 4.120 0.001 0.000 0.303 52 V C -2.001 174.152 176.094 0.098 0.000 1.046 52 V CA -1.142 61.186 62.300 0.046 0.000 1.126 52 V CB 0.281 32.125 31.823 0.034 0.000 0.934 52 V HN 0.606 nan 8.190 nan 0.000 0.487 53 P HA 0.249 nan 4.420 nan 0.000 0.263 53 P C 0.206 177.626 177.300 0.200 0.000 1.195 53 P CA 0.687 63.806 63.100 0.032 0.000 0.762 53 P CB 0.529 32.200 31.700 -0.047 0.000 0.799 54 G N 0.774 109.833 108.800 0.433 0.000 3.022 54 G HA2 0.282 4.243 3.960 0.001 0.000 0.284 54 G HA3 0.282 4.243 3.960 0.001 0.000 0.284 54 G C 0.702 175.631 174.900 0.049 0.000 1.375 54 G CA -0.386 44.789 45.100 0.124 0.000 0.902 54 G HN 0.221 nan 8.290 nan 0.000 0.538 55 S N 0.241 115.919 115.700 -0.036 0.000 2.442 55 S HA -0.126 4.345 4.470 0.001 0.000 0.236 55 S C 2.269 176.803 174.600 -0.110 0.000 1.007 55 S CA 1.606 59.776 58.200 -0.051 0.000 0.965 55 S CB -0.080 63.092 63.200 -0.047 0.000 0.773 55 S HN 0.671 nan 8.310 nan 0.000 0.504 56 Q N 1.248 120.900 119.800 -0.246 0.000 2.482 56 Q HA -0.018 4.323 4.340 0.001 0.000 0.209 56 Q C -0.567 175.214 176.000 -0.366 0.000 0.961 56 Q CA 0.781 56.383 55.803 -0.336 0.000 0.945 56 Q CB -0.541 27.924 28.738 -0.455 0.000 1.012 56 Q HN 0.613 nan 8.270 nan 0.000 0.515 57 H N 1.007 120.032 119.070 -0.077 0.000 2.463 57 H HA 0.498 5.055 4.556 0.001 0.000 0.332 57 H C 0.214 175.531 175.328 -0.019 0.000 1.127 57 H CA -0.854 55.163 56.048 -0.051 0.000 1.238 57 H CB 1.396 31.133 29.762 -0.041 0.000 1.478 57 H HN 0.227 nan 8.280 nan 0.000 0.499 58 I N -1.109 119.539 120.570 0.131 0.000 2.783 58 I HA 0.247 4.418 4.170 0.001 0.000 0.312 58 I C 0.365 176.526 176.117 0.074 0.000 0.988 58 I CA -0.847 60.501 61.300 0.080 0.000 1.182 58 I CB 1.234 39.275 38.000 0.068 0.000 1.368 58 I HN 0.473 nan 8.210 nan 0.000 0.511 59 D N 1.833 122.263 120.400 0.050 0.000 2.133 59 D HA -0.207 4.433 4.640 0.001 0.000 0.195 59 D C 2.287 178.608 176.300 0.035 0.000 0.997 59 D CA 2.165 56.187 54.000 0.037 0.000 0.840 59 D CB -0.269 40.548 40.800 0.028 0.000 0.947 59 D HN 0.803 nan 8.370 nan 0.000 0.452 60 S N 0.152 115.878 115.700 0.043 0.000 2.465 60 S HA -0.195 4.276 4.470 0.001 0.000 0.241 60 S C 1.742 176.368 174.600 0.043 0.000 1.000 60 S CA 0.842 59.068 58.200 0.043 0.000 0.964 60 S CB -0.350 62.881 63.200 0.052 0.000 0.763 60 S HN 0.337 nan 8.310 nan 0.000 0.512 61 Q N 0.650 120.480 119.800 0.050 0.000 2.389 61 Q HA 0.142 4.482 4.340 0.001 0.000 0.204 61 Q C 1.948 177.934 176.000 -0.023 0.000 0.944 61 Q CA 0.420 56.244 55.803 0.035 0.000 0.908 61 Q CB -0.049 28.733 28.738 0.073 0.000 1.002 61 Q HN 0.619 nan 8.270 nan 0.000 0.493 62 K N 1.050 121.438 120.400 -0.020 0.000 2.020 62 K HA -0.177 4.143 4.320 0.001 0.000 0.212 62 K C 1.894 178.475 176.600 -0.032 0.000 1.050 62 K CA 1.277 57.539 56.287 -0.041 0.000 0.929 62 K CB -0.021 32.468 32.500 -0.018 0.000 0.714 62 K HN 0.065 nan 8.250 nan 0.000 0.443 63 K N 0.241 120.635 120.400 -0.010 0.000 2.097 63 K HA -0.057 4.263 4.320 0.001 0.000 0.205 63 K C 2.211 178.810 176.600 -0.002 0.000 1.050 63 K CA 0.999 57.284 56.287 -0.003 0.000 0.938 63 K CB -0.061 32.442 32.500 0.005 0.000 0.718 63 K HN 0.141 nan 8.250 nan 0.000 0.442 64 A N 1.458 124.279 122.820 0.001 0.000 1.930 64 A HA -0.127 4.194 4.320 0.001 0.000 0.217 64 A C 2.058 179.642 177.584 -0.001 0.000 1.175 64 A CA 1.142 53.184 52.037 0.009 0.000 0.627 64 A CB -0.502 18.513 19.000 0.025 0.000 0.815 64 A HN 0.159 nan 8.150 nan 0.000 0.443 65 I N -0.231 120.321 120.570 -0.030 0.000 2.226 65 I HA -0.221 3.950 4.170 0.001 0.000 0.245 65 I C 2.349 178.454 176.117 -0.021 0.000 1.100 65 I CA 1.266 62.536 61.300 -0.049 0.000 1.374 65 I CB -0.323 37.589 38.000 -0.147 0.000 1.057 65 I HN 0.279 nan 8.210 nan 0.000 0.413 66 E N 0.498 120.687 120.200 -0.019 0.000 2.106 66 E HA -0.218 4.133 4.350 0.001 0.000 0.192 66 E C 2.121 178.729 176.600 0.013 0.000 0.984 66 E CA 0.882 57.281 56.400 -0.002 0.000 0.806 66 E CB -0.380 29.318 29.700 -0.003 0.000 0.750 66 E HN 0.459 nan 8.360 nan 0.000 0.458 67 R N 0.244 120.751 120.500 0.012 0.000 2.066 67 R HA -0.107 4.233 4.340 0.001 0.000 0.232 67 R C 2.323 178.640 176.300 0.029 0.000 1.131 67 R CA 1.505 57.616 56.100 0.019 0.000 0.955 67 R CB -0.203 30.106 30.300 0.016 0.000 0.851 67 R HN 0.052 nan 8.270 nan 0.000 0.432 68 M N 1.426 121.043 119.600 0.028 0.000 2.106 68 M HA -0.169 4.311 4.480 0.001 0.000 0.259 68 M C 1.648 177.985 176.300 0.061 0.000 1.068 68 M CA 1.854 57.178 55.300 0.040 0.000 1.100 68 M CB -0.076 32.547 32.600 0.038 0.000 1.351 68 M HN 0.043 nan 8.290 nan 0.000 0.404 69 K N -0.332 120.104 120.400 0.060 0.000 2.057 69 K HA -0.150 4.170 4.320 0.001 0.000 0.206 69 K C 1.652 178.316 176.600 0.106 0.000 1.050 69 K CA 1.527 57.870 56.287 0.092 0.000 0.935 69 K CB -0.376 32.166 32.500 0.070 0.000 0.715 69 K HN 0.367 nan 8.250 nan 0.000 0.439 70 D N 0.245 120.685 120.400 0.067 0.000 2.123 70 D HA -0.133 4.508 4.640 0.001 0.000 0.196 70 D C 1.879 178.206 176.300 0.046 0.000 0.992 70 D CA 1.360 55.389 54.000 0.049 0.000 0.833 70 D CB -0.495 40.324 40.800 0.031 0.000 0.954 70 D HN 0.118 nan 8.370 nan 0.000 0.455 71 T N 1.176 115.760 114.554 0.051 0.000 2.684 71 T HA -0.091 4.260 4.350 0.001 0.000 0.267 71 T C 2.203 176.946 174.700 0.072 0.000 1.036 71 T CA 0.629 62.760 62.100 0.050 0.000 1.148 71 T CB -0.344 68.552 68.868 0.047 0.000 0.863 71 T HN 0.126 nan 8.240 nan 0.000 0.436 72 L N 0.500 121.789 121.223 0.110 0.000 2.042 72 L HA -0.130 4.210 4.340 0.001 0.000 0.210 72 L C 2.857 179.803 176.870 0.126 0.000 1.076 72 L CA 1.491 56.430 54.840 0.164 0.000 0.749 72 L CB -0.555 41.641 42.059 0.228 0.000 0.893 72 L HN 0.203 nan 8.230 nan 0.000 0.432 73 R N 0.397 120.922 120.500 0.041 0.000 2.070 73 R HA -0.215 4.125 4.340 0.001 0.000 0.233 73 R C 2.322 178.548 176.300 -0.123 0.000 1.137 73 R CA 1.819 57.761 56.100 -0.263 0.000 0.945 73 R CB -0.294 29.866 30.300 -0.235 0.000 0.845 73 R HN 0.186 nan 8.270 nan 0.000 0.430 74 I N 0.914 121.459 120.570 -0.042 0.000 2.394 74 I HA -0.172 3.998 4.170 0.001 0.000 0.251 74 I C 1.675 177.785 176.117 -0.011 0.000 1.136 74 I CA 1.683 62.967 61.300 -0.027 0.000 1.425 74 I CB -0.293 37.699 38.000 -0.013 0.000 1.079 74 I HN 0.186 nan 8.210 nan 0.000 0.425 75 T N -0.346 114.222 114.554 0.024 0.000 2.746 75 T HA -0.230 4.120 4.350 0.001 0.000 0.267 75 T C 1.714 176.433 174.700 0.033 0.000 1.039 75 T CA 1.931 64.057 62.100 0.043 0.000 1.142 75 T CB -0.541 68.380 68.868 0.088 0.000 0.866 75 T HN 0.467 nan 8.240 nan 0.000 0.444 76 Y N 1.973 122.242 120.300 -0.053 0.000 2.089 76 Y HA -0.093 4.457 4.550 0.001 0.000 0.282 76 Y C 2.029 177.880 175.900 -0.081 0.000 1.139 76 Y CA 1.193 59.251 58.100 -0.071 0.000 1.123 76 Y CB -0.691 37.681 38.460 -0.145 0.000 0.980 76 Y HN 0.100 nan 8.280 nan 0.000 0.493 77 L N -0.239 120.887 121.223 -0.162 0.000 2.081 77 L HA -0.236 4.104 4.340 0.001 0.000 0.212 77 L C 2.251 178.998 176.870 -0.204 0.000 1.080 77 L CA 2.072 56.792 54.840 -0.200 0.000 0.754 77 L CB -1.045 40.972 42.059 -0.069 0.000 0.893 77 L HN 0.447 nan 8.230 nan 0.000 0.433 78 T N -4.538 109.929 114.554 -0.144 0.000 3.107 78 T HA 0.080 4.431 4.350 0.001 0.000 0.249 78 T C 0.618 175.251 174.700 -0.112 0.000 1.096 78 T CA -0.161 61.877 62.100 -0.104 0.000 1.012 78 T CB -0.044 68.789 68.868 -0.057 0.000 0.977 78 T HN 0.382 nan 8.240 nan 0.000 0.527 79 E N 0.890 120.989 120.200 -0.168 0.000 2.476 79 E HA -0.142 4.209 4.350 0.001 0.000 0.251 79 E C -0.784 175.788 176.600 -0.047 0.000 1.130 79 E CA 0.354 56.675 56.400 -0.131 0.000 0.736 79 E CB -2.203 27.423 29.700 -0.124 0.000 1.298 79 E HN 0.510 nan 8.360 nan 0.000 0.400 80 T N 1.179 115.719 114.554 -0.023 0.000 2.851 80 T HA 0.158 4.508 4.350 0.001 0.000 0.298 80 T C 0.441 175.170 174.700 0.048 0.000 0.977 80 T CA -0.200 61.907 62.100 0.011 0.000 1.126 80 T CB 0.716 69.593 68.868 0.015 0.000 0.916 80 T HN 0.068 nan 8.240 nan 0.000 0.529 81 K N 3.195 123.621 120.400 0.044 0.000 2.379 81 K HA 0.293 4.614 4.320 0.001 0.000 0.284 81 K C -0.074 176.567 176.600 0.068 0.000 1.044 81 K CA -0.083 56.242 56.287 0.062 0.000 0.974 81 K CB 0.556 33.078 32.500 0.037 0.000 0.962 81 K HN 0.518 nan 8.250 nan 0.000 0.474 82 I N 2.620 123.251 120.570 0.101 0.000 2.365 82 I HA -0.030 4.140 4.170 0.001 0.000 0.291 82 I C 1.102 177.220 176.117 0.002 0.000 1.004 82 I CA -0.162 61.182 61.300 0.074 0.000 1.311 82 I CB 1.240 39.329 38.000 0.148 0.000 1.401 82 I HN 0.758 nan 8.210 nan 0.000 0.491 83 D N 5.367 125.762 120.400 -0.009 0.000 2.297 83 D HA 0.077 4.718 4.640 0.001 0.000 0.233 83 D C 0.285 176.554 176.300 -0.051 0.000 1.056 83 D CA 1.416 55.400 54.000 -0.027 0.000 0.938 83 D CB 0.504 41.294 40.800 -0.018 0.000 1.048 83 D HN 0.396 nan 8.370 nan 0.000 0.442 84 K N -0.637 119.734 120.400 -0.048 0.000 2.400 84 K HA 0.644 4.964 4.320 0.001 0.000 0.246 84 K C -0.975 175.582 176.600 -0.072 0.000 0.995 84 K CA -0.691 55.560 56.287 -0.059 0.000 0.840 84 K CB 2.723 35.189 32.500 -0.056 0.000 1.293 84 K HN 0.013 nan 8.250 nan 0.000 0.445 85 L N 1.183 122.354 121.223 -0.087 0.000 2.409 85 L HA 0.428 4.769 4.340 0.001 0.000 0.272 85 L C -1.146 175.622 176.870 -0.170 0.000 0.980 85 L CA -0.961 53.787 54.840 -0.155 0.000 0.826 85 L CB 1.981 43.883 42.059 -0.261 0.000 1.268 85 L HN 0.703 nan 8.230 nan 0.000 0.407 86 c N 5.480 123.944 118.600 -0.228 0.000 2.273 86 c HA 0.789 5.359 4.570 0.001 0.000 0.328 86 c C 0.071 173.927 174.090 -0.392 0.000 1.275 86 c CA -0.397 55.769 56.329 -0.272 0.000 1.704 86 c CB 0.095 42.422 42.510 -0.304 0.000 2.326 86 c HN 0.597 nan 8.230 nan 0.000 0.517 87 V N 4.566 124.284 119.914 -0.327 0.000 3.040 87 V HA 0.712 4.832 4.120 0.001 0.000 0.312 87 V C -0.950 175.002 176.094 -0.237 0.000 1.115 87 V CA -0.864 61.236 62.300 -0.335 0.000 0.998 87 V CB 1.777 33.414 31.823 -0.311 0.000 1.042 87 V HN 0.910 nan 8.190 nan 0.000 0.433 88 W N 3.317 124.614 121.300 -0.004 0.000 2.335 88 W HA 0.362 5.022 4.660 0.000 0.000 0.306 88 W C 0.464 177.027 176.519 0.072 0.000 1.216 88 W CA -0.185 57.178 57.345 0.030 0.000 1.237 88 W CB 1.396 30.866 29.460 0.017 0.000 1.243 88 W HN 1.007 nan 8.180 nan 0.000 0.493 89 N N 1.013 119.884 118.700 0.286 0.000 2.322 89 N HA -0.152 4.589 4.740 0.001 0.000 0.194 89 N C 0.442 176.066 175.510 0.189 0.000 1.126 89 N CA 0.146 53.337 53.050 0.234 0.000 0.845 89 N CB -0.442 38.172 38.487 0.211 0.000 0.976 89 N HN 0.255 nan 8.380 nan 0.000 0.475 90 N N 0.355 119.172 118.700 0.194 0.000 2.322 90 N HA 0.036 4.776 4.740 0.001 0.000 0.216 90 N C -0.523 175.041 175.510 0.091 0.000 1.144 90 N CA 0.076 53.198 53.050 0.120 0.000 0.830 90 N CB 0.275 38.818 38.487 0.092 0.000 1.034 90 N HN -0.013 nan 8.380 nan 0.000 0.484 91 K N -0.296 120.177 120.400 0.122 0.000 2.482 91 K HA 0.471 4.791 4.320 0.001 0.000 0.257 91 K C -0.990 175.671 176.600 0.101 0.000 0.969 91 K CA -0.400 55.942 56.287 0.092 0.000 0.842 91 K CB 1.916 34.476 32.500 0.101 0.000 1.359 91 K HN -0.056 nan 8.250 nan 0.000 0.441 92 T N 2.664 117.260 114.554 0.070 0.000 2.890 92 T HA 0.428 4.778 4.350 0.001 0.000 0.295 92 T C -2.382 172.345 174.700 0.045 0.000 0.993 92 T CA -1.267 60.868 62.100 0.058 0.000 0.979 92 T CB 1.622 70.511 68.868 0.036 0.000 0.967 92 T HN 0.251 nan 8.240 nan 0.000 0.441 93 P HA 0.205 nan 4.420 nan 0.000 0.273 93 P C 0.082 177.473 177.300 0.151 0.000 1.250 93 P CA -0.616 62.523 63.100 0.064 0.000 0.793 93 P CB 0.443 32.169 31.700 0.043 0.000 1.011 94 N N -0.725 118.115 118.700 0.234 0.000 2.395 94 N HA 0.114 4.854 4.740 0.001 0.000 0.246 94 N C -0.095 175.611 175.510 0.327 0.000 1.246 94 N CA 0.156 53.398 53.050 0.319 0.000 0.879 94 N CB 0.211 38.958 38.487 0.433 0.000 1.098 94 N HN 0.269 nan 8.380 nan 0.000 0.444 95 S N 1.658 117.525 115.700 0.279 0.000 2.442 95 S HA 0.344 4.814 4.470 0.001 0.000 0.297 95 S C -0.100 174.629 174.600 0.215 0.000 1.131 95 S CA -0.809 57.573 58.200 0.304 0.000 1.092 95 S CB 0.227 63.684 63.200 0.427 0.000 0.998 95 S HN 0.303 nan 8.310 nan 0.000 0.478 96 I N 4.682 125.321 120.570 0.115 0.000 2.533 96 I HA 0.194 4.364 4.170 0.001 0.000 0.284 96 I C 1.127 177.205 176.117 -0.065 0.000 1.109 96 I CA -0.206 61.058 61.300 -0.060 0.000 1.412 96 I CB 1.085 39.066 38.000 -0.031 0.000 1.396 96 I HN 0.833 nan 8.210 nan 0.000 0.543 97 A N 5.366 127.931 122.820 -0.424 0.000 2.013 97 A HA 0.722 5.043 4.320 0.001 0.000 0.204 97 A C 0.807 178.180 177.584 -0.351 0.000 1.262 97 A CA 0.700 52.340 52.037 -0.662 0.000 0.800 97 A CB 0.307 18.419 19.000 -1.480 0.000 0.909 97 A HN 0.750 nan 8.150 nan 0.000 0.472 98 A N -1.139 121.500 122.820 -0.302 0.000 2.609 98 A HA 0.727 5.047 4.320 0.001 0.000 0.291 98 A C -1.340 176.162 177.584 -0.138 0.000 1.096 98 A CA -0.231 51.696 52.037 -0.184 0.000 0.684 98 A CB 0.771 19.657 19.000 -0.191 0.000 1.282 98 A HN 0.774 nan 8.150 nan 0.000 0.412 99 I N 0.524 121.047 120.570 -0.079 0.000 2.827 99 I HA 0.668 4.839 4.170 0.001 0.000 0.298 99 I C -0.559 175.541 176.117 -0.029 0.000 1.235 99 I CA -0.239 61.033 61.300 -0.046 0.000 1.021 99 I CB 2.326 40.325 38.000 -0.002 0.000 1.259 99 I HN 0.976 nan 8.210 nan 0.000 0.427 100 S N 6.517 122.203 115.700 -0.022 0.000 2.568 100 S HA 0.853 5.323 4.470 0.001 0.000 0.293 100 S C -0.908 173.692 174.600 0.000 0.000 1.089 100 S CA -0.827 57.364 58.200 -0.015 0.000 0.945 100 S CB 2.127 65.312 63.200 -0.025 0.000 1.077 100 S HN 0.612 nan 8.310 nan 0.000 0.485 101 M N 2.026 121.629 119.600 0.005 0.000 2.378 101 M HA 0.473 4.953 4.480 0.001 0.000 0.289 101 M C 0.059 176.362 176.300 0.006 0.000 1.136 101 M CA -0.326 54.982 55.300 0.013 0.000 0.917 101 M CB 2.574 35.188 32.600 0.023 0.000 1.669 101 M HN 1.047 nan 8.290 nan 0.000 0.461 102 K N 1.300 121.703 120.400 0.005 0.000 2.711 102 K HA 0.347 4.668 4.320 0.001 0.000 0.197 102 K C 0.375 176.977 176.600 0.003 0.000 1.535 102 K CA -0.121 56.167 56.287 0.002 0.000 1.170 102 K CB 0.668 33.167 32.500 -0.002 0.000 1.596 102 K HN 0.769 nan 8.250 nan 0.000 0.584 103 N N 0.000 118.703 118.700 0.005 0.000 1.763 103 N HA 0.000 4.740 4.740 0.001 0.000 0.220 103 N CA 0.000 53.053 53.050 0.005 0.000 0.885 103 N CB 0.000 38.489 38.487 0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667