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 2o2l_1_H DATA FIRST_RESID 1 DATA SEQUENCE APQSITELCS EYHNTQIYTI NDKILSYTES MAGKREMVII TFKSGATFQV DATA SEQUENCE EVPGSXXXXS QKKAIERMKD TLRITYLTET KIDKLCVWNN KTPNSIAAIS DATA SEQUENCE MEK 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 0.000 177.590 177.584 0.011 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 P HA 0.343 nan 4.420 nan 0.000 0.269 2 P C -0.139 177.166 177.300 0.009 0.000 1.215 2 P CA 0.040 63.148 63.100 0.013 0.000 0.780 2 P CB 0.401 32.116 31.700 0.025 0.000 0.898 3 Q N -0.294 119.508 119.800 0.003 0.000 2.217 3 Q HA 0.194 4.534 4.340 -0.000 0.000 0.217 3 Q C 0.021 176.019 176.000 -0.003 0.000 0.844 3 Q CA 0.052 55.855 55.803 0.000 0.000 0.957 3 Q CB 0.447 29.184 28.738 -0.001 0.000 1.127 3 Q HN 0.616 nan 8.270 nan 0.000 0.503 4 S N -1.593 114.104 115.700 -0.004 0.000 2.611 4 S HA 0.329 4.799 4.470 -0.000 0.000 0.268 4 S C 0.283 174.874 174.600 -0.014 0.000 1.156 4 S CA -0.847 57.347 58.200 -0.011 0.000 0.817 4 S CB 0.528 63.720 63.200 -0.013 0.000 1.122 4 S HN 0.141 nan 8.310 nan 0.000 0.466 5 I N 0.725 121.279 120.570 -0.026 0.000 2.361 5 I HA -0.125 4.045 4.170 -0.000 0.000 0.251 5 I C 2.145 178.237 176.117 -0.041 0.000 1.133 5 I CA 1.697 62.973 61.300 -0.041 0.000 1.413 5 I CB -0.245 37.720 38.000 -0.057 0.000 1.073 5 I HN 0.885 nan 8.210 nan 0.000 0.424 6 T N 0.034 114.568 114.554 -0.034 0.000 2.812 6 T HA -0.204 4.146 4.350 -0.000 0.000 0.264 6 T C 1.750 176.440 174.700 -0.016 0.000 1.042 6 T CA 1.598 63.678 62.100 -0.032 0.000 1.140 6 T CB -0.079 68.770 68.868 -0.031 0.000 0.870 6 T HN 0.459 nan 8.240 nan 0.000 0.445 7 E N 0.326 120.521 120.200 -0.008 0.000 2.072 7 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 7 E C 2.241 178.853 176.600 0.019 0.000 0.985 7 E CA 0.829 57.229 56.400 0.001 0.000 0.801 7 E CB -0.186 29.513 29.700 -0.001 0.000 0.750 7 E HN 0.418 nan 8.360 nan 0.000 0.452 8 L N 0.390 121.631 121.223 0.030 0.000 2.017 8 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 8 L C 2.655 179.617 176.870 0.153 0.000 1.073 8 L CA 1.630 56.521 54.840 0.085 0.000 0.745 8 L CB -0.412 41.681 42.059 0.058 0.000 0.894 8 L HN 0.353 nan 8.230 nan 0.000 0.432 9 C N -0.278 119.056 119.300 0.057 0.000 2.425 9 C HA -0.152 4.308 4.460 -0.000 0.000 0.277 9 C C 3.337 178.390 174.990 0.105 0.000 1.280 9 C CA 1.258 60.300 59.018 0.040 0.000 1.744 9 C CB -1.035 26.668 27.740 -0.062 0.000 1.989 9 C HN 0.828 nan 8.230 nan 0.000 0.491 10 S N 0.060 115.794 115.700 0.056 0.000 2.447 10 S HA -0.121 4.349 4.470 -0.000 0.000 0.233 10 S C 1.455 176.069 174.600 0.024 0.000 1.006 10 S CA 1.495 59.715 58.200 0.035 0.000 0.957 10 S CB -0.746 62.459 63.200 0.008 0.000 0.773 10 S HN 0.805 nan 8.310 nan 0.000 0.507 11 E N -0.306 119.891 120.200 -0.006 0.000 2.478 11 E HA 0.057 4.407 4.350 -0.000 0.000 0.198 11 E C -0.635 175.768 176.600 -0.328 0.000 1.046 11 E CA 0.415 56.694 56.400 -0.201 0.000 0.870 11 E CB 0.018 29.505 29.700 -0.355 0.000 0.818 11 E HN 0.688 nan 8.360 nan 0.000 0.527 12 Y N -0.120 120.214 120.300 0.057 0.000 2.509 12 Y HA 0.229 4.779 4.550 -0.000 0.000 0.341 12 Y C 0.245 176.215 175.900 0.116 0.000 1.038 12 Y CA -1.383 56.774 58.100 0.095 0.000 1.089 12 Y CB 0.997 39.483 38.460 0.044 0.000 1.241 12 Y HN -0.000 nan 8.280 nan 0.000 0.468 13 H N -0.186 119.055 119.070 0.286 0.000 2.505 13 H HA 0.395 4.951 4.556 0.000 0.000 0.351 13 H C -0.194 175.298 175.328 0.273 0.000 1.151 13 H CA -0.835 55.338 56.048 0.208 0.000 1.339 13 H CB 0.561 30.412 29.762 0.149 0.000 1.483 13 H HN 0.616 nan 8.280 nan 0.000 0.558 14 N N -0.082 118.753 118.700 0.225 0.000 2.754 14 N HA -0.182 4.558 4.740 -0.000 0.000 0.248 14 N C -0.812 174.812 175.510 0.190 0.000 1.093 14 N CA 1.407 54.577 53.050 0.199 0.000 0.699 14 N CB -1.538 37.079 38.487 0.216 0.000 1.016 14 N HN 0.982 nan 8.380 nan 0.000 0.552 15 T N -2.336 112.274 114.554 0.094 0.000 2.908 15 T HA 0.678 5.028 4.350 -0.000 0.000 0.290 15 T C -0.183 174.502 174.700 -0.026 0.000 1.034 15 T CA -0.817 61.263 62.100 -0.034 0.000 1.010 15 T CB 3.106 71.880 68.868 -0.157 0.000 1.068 15 T HN 0.292 nan 8.240 nan 0.000 0.481 16 Q N 1.432 121.198 119.800 -0.058 0.000 2.462 16 Q HA 0.553 4.893 4.340 -0.000 0.000 0.285 16 Q C -1.567 174.360 176.000 -0.122 0.000 1.035 16 Q CA -1.232 54.515 55.803 -0.093 0.000 0.799 16 Q CB 1.724 30.387 28.738 -0.125 0.000 1.452 16 Q HN 0.568 nan 8.270 nan 0.000 0.404 17 I N 2.442 122.917 120.570 -0.158 0.000 2.371 17 I HA 0.276 4.446 4.170 -0.000 0.000 0.290 17 I C -0.753 175.233 176.117 -0.219 0.000 1.028 17 I CA -0.389 60.827 61.300 -0.140 0.000 1.345 17 I CB 0.213 38.145 38.000 -0.114 0.000 1.407 17 I HN 0.653 nan 8.210 nan 0.000 0.501 18 Y N 3.810 124.058 120.300 -0.086 0.000 2.330 18 Y HA 0.245 4.795 4.550 -0.000 0.000 0.336 18 Y C 0.813 176.651 175.900 -0.102 0.000 1.036 18 Y CA -0.326 57.743 58.100 -0.052 0.000 1.125 18 Y CB 1.620 40.096 38.460 0.025 0.000 1.194 18 Y HN 0.411 nan 8.280 nan 0.000 0.469 19 T N 5.489 120.076 114.554 0.055 0.000 2.728 19 T HA 0.218 4.568 4.350 -0.000 0.000 0.296 19 T C 0.968 175.649 174.700 -0.031 0.000 0.940 19 T CA -0.270 61.825 62.100 -0.008 0.000 1.013 19 T CB 0.401 69.258 68.868 -0.018 0.000 0.912 19 T HN 0.444 nan 8.240 nan 0.000 0.484 20 I N 2.567 123.065 120.570 -0.120 0.000 2.681 20 I HA 0.110 4.280 4.170 -0.000 0.000 0.247 20 I C 1.488 177.520 176.117 -0.143 0.000 1.091 20 I CA 0.480 61.626 61.300 -0.258 0.000 1.442 20 I CB -1.281 36.424 38.000 -0.491 0.000 1.219 20 I HN 0.674 nan 8.210 nan 0.000 0.451 21 N N 2.282 120.930 118.700 -0.087 0.000 2.727 21 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 21 N C -0.678 174.828 175.510 -0.007 0.000 1.048 21 N CA 0.921 53.950 53.050 -0.034 0.000 0.714 21 N CB -0.838 37.636 38.487 -0.023 0.000 0.959 21 N HN 0.570 nan 8.380 nan 0.000 0.544 22 D N -1.134 119.273 120.400 0.012 0.000 2.653 22 D HA 0.313 4.953 4.640 -0.000 0.000 0.258 22 D C -0.928 175.480 176.300 0.180 0.000 1.252 22 D CA -0.526 53.526 54.000 0.087 0.000 0.777 22 D CB 0.807 41.670 40.800 0.106 0.000 1.339 22 D HN 0.354 nan 8.370 nan 0.000 0.422 23 K N 0.842 121.355 120.400 0.189 0.000 2.107 23 K HA 0.534 4.854 4.320 -0.000 0.000 0.251 23 K C 0.170 176.969 176.600 0.331 0.000 1.012 23 K CA -0.655 55.758 56.287 0.209 0.000 0.920 23 K CB 0.893 33.445 32.500 0.087 0.000 1.033 23 K HN 0.349 nan 8.250 nan 0.000 0.478 24 I N 2.677 123.386 120.570 0.232 0.000 2.556 24 I HA -0.097 4.073 4.170 -0.000 0.000 0.284 24 I C 1.198 177.362 176.117 0.079 0.000 1.114 24 I CA -0.339 60.935 61.300 -0.043 0.000 1.418 24 I CB 0.723 38.731 38.000 0.014 0.000 1.394 24 I HN 0.662 nan 8.210 nan 0.000 0.552 25 L N 6.092 127.277 121.223 -0.065 0.000 2.068 25 L HA 0.037 4.377 4.340 -0.000 0.000 0.204 25 L C 0.947 177.891 176.870 0.123 0.000 1.076 25 L CA 1.412 56.288 54.840 0.060 0.000 0.753 25 L CB -0.049 42.019 42.059 0.015 0.000 0.910 25 L HN 0.769 nan 8.230 nan 0.000 0.439 26 S N -2.147 113.518 115.700 -0.057 0.000 2.549 26 S HA 0.441 4.911 4.470 -0.000 0.000 0.280 26 S C -1.185 173.227 174.600 -0.313 0.000 1.109 26 S CA -0.624 57.476 58.200 -0.166 0.000 0.905 26 S CB 1.274 64.399 63.200 -0.125 0.000 1.081 26 S HN 0.180 nan 8.310 nan 0.000 0.477 27 Y N 1.448 121.329 120.300 -0.699 0.000 2.341 27 Y HA 0.651 5.201 4.550 -0.000 0.000 0.338 27 Y C -0.817 174.876 175.900 -0.345 0.000 0.965 27 Y CA -0.149 57.622 58.100 -0.548 0.000 1.108 27 Y CB 1.987 39.979 38.460 -0.779 0.000 1.180 27 Y HN 0.841 nan 8.280 nan 0.000 0.458 28 T N 6.503 120.634 114.554 -0.704 0.000 2.841 28 T HA 0.321 4.671 4.350 -0.000 0.000 0.283 28 T C -1.490 172.774 174.700 -0.727 0.000 1.000 28 T CA -0.801 60.974 62.100 -0.542 0.000 0.977 28 T CB 1.376 70.063 68.868 -0.302 0.000 0.979 28 T HN 0.706 nan 8.240 nan 0.000 0.446 29 E N 1.672 121.576 120.200 -0.493 0.000 2.256 29 E HA 0.568 4.918 4.350 -0.000 0.000 0.268 29 E C -1.386 175.121 176.600 -0.155 0.000 0.877 29 E CA -0.601 55.597 56.400 -0.338 0.000 0.757 29 E CB 1.623 31.202 29.700 -0.201 0.000 1.183 29 E HN 0.520 nan 8.360 nan 0.000 0.418 30 S N 3.824 119.456 115.700 -0.112 0.000 2.513 30 S HA 0.421 4.891 4.470 -0.000 0.000 0.299 30 S C 0.099 174.675 174.600 -0.040 0.000 1.087 30 S CA -0.671 57.489 58.200 -0.068 0.000 1.012 30 S CB 0.934 64.093 63.200 -0.068 0.000 1.044 30 S HN 0.656 nan 8.310 nan 0.000 0.485 31 M N 3.312 122.897 119.600 -0.026 0.000 2.484 31 M HA 0.596 5.076 4.480 -0.000 0.000 0.307 31 M C 0.324 176.615 176.300 -0.015 0.000 1.149 31 M CA -0.575 54.717 55.300 -0.015 0.000 0.972 31 M CB 0.351 32.948 32.600 -0.006 0.000 1.400 31 M HN 0.456 nan 8.290 nan 0.000 0.508 32 A N 1.580 124.387 122.820 -0.021 0.000 2.440 32 A HA 0.616 4.936 4.320 -0.000 0.000 0.251 32 A C 0.858 178.432 177.584 -0.017 0.000 1.089 32 A CA -0.037 51.988 52.037 -0.019 0.000 0.779 32 A CB -0.206 18.780 19.000 -0.023 0.000 1.022 32 A HN 0.613 nan 8.150 nan 0.000 0.492 33 G N 0.854 109.646 108.800 -0.013 0.000 2.265 33 G HA2 0.335 4.295 3.960 -0.000 0.000 0.240 33 G HA3 0.335 4.295 3.960 -0.000 0.000 0.240 33 G C 0.595 175.487 174.900 -0.014 0.000 1.270 33 G CA 0.489 45.582 45.100 -0.012 0.000 0.901 33 G HN 1.022 nan 8.290 nan 0.000 0.507 34 K N 0.097 120.489 120.400 -0.013 0.000 3.584 34 K HA -0.163 4.157 4.320 -0.000 0.000 0.300 34 K C 0.798 177.388 176.600 -0.017 0.000 1.285 34 K CA 1.420 57.698 56.287 -0.015 0.000 1.008 34 K CB -0.514 31.977 32.500 -0.014 0.000 1.271 34 K HN 0.479 nan 8.250 nan 0.000 0.447 35 R N 1.194 121.682 120.500 -0.020 0.000 2.834 35 R HA 0.124 4.464 4.340 -0.000 0.000 0.362 35 R C -1.008 175.276 176.300 -0.028 0.000 1.147 35 R CA -0.183 55.902 56.100 -0.025 0.000 1.125 35 R CB 0.587 30.869 30.300 -0.029 0.000 1.361 35 R HN 0.160 nan 8.270 nan 0.000 0.598 36 E N 2.522 122.709 120.200 -0.021 0.000 1.858 36 E HA 0.157 4.507 4.350 -0.000 0.000 0.267 36 E C 0.482 177.069 176.600 -0.021 0.000 1.215 36 E CA 0.215 56.604 56.400 -0.019 0.000 0.952 36 E CB 0.228 29.922 29.700 -0.010 0.000 1.058 36 E HN 0.306 nan 8.360 nan 0.000 0.407 37 M N -1.137 118.441 119.600 -0.037 0.000 2.644 37 M HA 0.622 5.102 4.480 -0.000 0.000 0.273 37 M C -1.416 174.833 176.300 -0.085 0.000 1.253 37 M CA -1.188 54.087 55.300 -0.042 0.000 0.852 37 M CB 1.565 34.142 32.600 -0.038 0.000 1.708 37 M HN -0.047 nan 8.290 nan 0.000 0.471 38 V N 2.011 121.871 119.914 -0.091 0.000 2.667 38 V HA 0.669 4.789 4.120 -0.000 0.000 0.308 38 V C -0.675 175.325 176.094 -0.156 0.000 1.048 38 V CA -0.611 61.573 62.300 -0.193 0.000 0.928 38 V CB 2.221 33.952 31.823 -0.152 0.000 1.004 38 V HN 0.755 nan 8.190 nan 0.000 0.444 39 I N 5.209 125.631 120.570 -0.246 0.000 2.466 39 I HA 0.538 4.708 4.170 -0.000 0.000 0.289 39 I C -0.486 175.513 176.117 -0.196 0.000 1.026 39 I CA -0.445 60.758 61.300 -0.161 0.000 1.078 39 I CB 1.777 39.685 38.000 -0.153 0.000 1.249 39 I HN 0.574 nan 8.210 nan 0.000 0.429 40 I N 1.886 122.402 120.570 -0.090 0.000 2.750 40 I HA 0.782 4.952 4.170 -0.000 0.000 0.308 40 I C -0.607 175.409 176.117 -0.169 0.000 1.016 40 I CA -0.315 60.904 61.300 -0.135 0.000 1.098 40 I CB 2.400 40.353 38.000 -0.079 0.000 1.279 40 I HN 0.346 nan 8.210 nan 0.000 0.454 41 T N 3.147 117.495 114.554 -0.344 0.000 2.900 41 T HA 0.678 5.028 4.350 -0.000 0.000 0.303 41 T C -1.226 173.161 174.700 -0.521 0.000 1.142 41 T CA -0.281 61.644 62.100 -0.292 0.000 1.007 41 T CB 1.388 70.154 68.868 -0.170 0.000 1.156 41 T HN 0.441 nan 8.240 nan 0.000 0.490 42 F N 1.211 121.172 119.950 0.018 0.000 2.593 42 F HA 0.433 4.960 4.527 -0.001 0.000 0.320 42 F C 1.439 177.248 175.800 0.016 0.000 1.060 42 F CA -1.182 56.844 58.000 0.044 0.000 0.940 42 F CB 1.700 40.741 39.000 0.069 0.000 1.268 42 F HN 0.556 nan 8.300 nan 0.000 0.475 43 K N -0.975 119.564 120.400 0.231 0.000 2.365 43 K HA -0.064 4.256 4.320 -0.000 0.000 0.199 43 K C 1.542 178.204 176.600 0.103 0.000 1.045 43 K CA 1.450 57.813 56.287 0.126 0.000 0.962 43 K CB -0.260 32.301 32.500 0.102 0.000 0.759 43 K HN 0.617 nan 8.250 nan 0.000 0.469 44 S N 0.507 116.283 115.700 0.128 0.000 2.420 44 S HA -0.082 4.388 4.470 -0.000 0.000 0.237 44 S C 1.692 176.323 174.600 0.051 0.000 1.023 44 S CA 1.102 59.349 58.200 0.079 0.000 0.991 44 S CB -0.740 62.502 63.200 0.070 0.000 0.792 44 S HN 0.726 nan 8.310 nan 0.000 0.488 45 G N 0.200 109.031 108.800 0.052 0.000 2.184 45 G HA2 0.050 4.010 3.960 -0.000 0.000 0.206 45 G HA3 0.050 4.010 3.960 -0.000 0.000 0.206 45 G C 0.138 175.002 174.900 -0.060 0.000 0.995 45 G CA -0.056 45.044 45.100 -0.000 0.000 0.651 45 G HN 1.319 nan 8.290 nan 0.000 0.511 46 A N 0.279 123.064 122.820 -0.058 0.000 2.388 46 A HA 0.747 5.067 4.320 -0.000 0.000 0.257 46 A C 0.432 177.817 177.584 -0.332 0.000 1.095 46 A CA 1.064 52.930 52.037 -0.286 0.000 0.791 46 A CB 0.603 19.414 19.000 -0.315 0.000 1.029 46 A HN 0.814 nan 8.150 nan 0.000 0.489 47 T N 2.017 116.200 114.554 -0.618 0.000 2.848 47 T HA 0.663 5.013 4.350 -0.000 0.000 0.285 47 T C -1.079 173.203 174.700 -0.697 0.000 0.995 47 T CA 0.016 61.838 62.100 -0.463 0.000 0.970 47 T CB 0.565 69.282 68.868 -0.252 0.000 0.976 47 T HN 0.381 nan 8.240 nan 0.000 0.441 48 F N 1.467 121.407 119.950 -0.016 0.000 2.599 48 F HA 0.542 5.069 4.527 -0.001 0.000 0.311 48 F C 0.133 175.923 175.800 -0.016 0.000 1.076 48 F CA -1.160 56.839 58.000 -0.002 0.000 0.937 48 F CB 2.013 41.037 39.000 0.040 0.000 1.282 48 F HN 0.492 nan 8.300 nan 0.000 0.460 49 Q N 0.292 120.215 119.800 0.205 0.000 2.297 49 Q HA 0.832 5.172 4.340 -0.000 0.000 0.268 49 Q C -1.644 174.426 176.000 0.115 0.000 1.045 49 Q CA -1.174 54.691 55.803 0.103 0.000 0.861 49 Q CB 2.397 31.170 28.738 0.057 0.000 1.344 49 Q HN 0.419 nan 8.270 nan 0.000 0.452 50 V N 2.065 122.019 119.914 0.068 0.000 2.383 50 V HA 0.191 4.311 4.120 -0.000 0.000 0.275 50 V C -0.100 176.022 176.094 0.046 0.000 1.036 50 V CA -0.555 61.787 62.300 0.070 0.000 0.889 50 V CB 0.664 32.523 31.823 0.060 0.000 0.985 50 V HN 0.871 nan 8.190 nan 0.000 0.459 51 E N 3.952 124.185 120.200 0.055 0.000 2.283 51 E HA 0.591 4.941 4.350 -0.000 0.000 0.267 51 E C -0.752 175.852 176.600 0.006 0.000 1.045 51 E CA -0.953 55.463 56.400 0.027 0.000 0.884 51 E CB 1.485 31.201 29.700 0.025 0.000 1.106 51 E HN 0.299 nan 8.360 nan 0.000 0.408 52 V N 2.880 122.790 119.914 -0.007 0.000 2.617 52 V HA 0.042 4.162 4.120 -0.000 0.000 0.304 52 V C -1.852 174.232 176.094 -0.016 0.000 1.040 52 V CA -1.005 61.288 62.300 -0.012 0.000 1.149 52 V CB -0.279 31.534 31.823 -0.016 0.000 0.914 52 V HN 0.704 nan 8.190 nan 0.000 0.487 53 P HA 0.387 nan 4.420 nan 0.000 0.265 53 P C 0.245 177.532 177.300 -0.021 0.000 1.193 53 P CA 0.466 63.558 63.100 -0.014 0.000 0.765 53 P CB 0.743 32.440 31.700 -0.005 0.000 0.823 54 G N 0.721 109.503 108.800 -0.030 0.000 2.731 54 G HA2 0.499 4.459 3.960 -0.000 0.000 0.309 54 G HA3 0.499 4.459 3.960 -0.000 0.000 0.309 54 G C -0.481 174.398 174.900 -0.035 0.000 1.273 54 G CA -0.297 44.785 45.100 -0.031 0.000 0.798 54 G HN 0.550 nan 8.290 nan 0.000 0.509 61 Q N 1.375 121.196 119.800 0.035 0.000 2.297 61 Q HA 0.194 4.534 4.340 -0.000 0.000 0.204 61 Q C 1.663 177.681 176.000 0.031 0.000 0.962 61 Q CA 0.914 56.741 55.803 0.039 0.000 0.879 61 Q CB -0.121 28.639 28.738 0.036 0.000 0.947 61 Q HN 0.588 nan 8.270 nan 0.000 0.462 62 K N 0.586 120.999 120.400 0.022 0.000 2.025 62 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 62 K C 1.872 178.485 176.600 0.022 0.000 1.049 62 K CA 1.106 57.404 56.287 0.018 0.000 0.933 62 K CB 0.130 32.637 32.500 0.013 0.000 0.714 62 K HN -0.012 nan 8.250 nan 0.000 0.438 63 K N 0.052 120.466 120.400 0.023 0.000 2.148 63 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 63 K C 2.025 178.641 176.600 0.028 0.000 1.050 63 K CA 1.071 57.372 56.287 0.023 0.000 0.942 63 K CB -0.005 32.508 32.500 0.021 0.000 0.724 63 K HN 0.132 nan 8.250 nan 0.000 0.446 64 A N 1.196 124.035 122.820 0.033 0.000 1.898 64 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 64 A C 2.052 179.661 177.584 0.042 0.000 1.181 64 A CA 1.098 53.158 52.037 0.038 0.000 0.620 64 A CB -0.460 18.567 19.000 0.045 0.000 0.819 64 A HN 0.150 nan 8.150 nan 0.000 0.442 65 I N -0.071 120.525 120.570 0.044 0.000 2.127 65 I HA -0.266 3.904 4.170 -0.000 0.000 0.241 65 I C 2.471 178.613 176.117 0.042 0.000 1.075 65 I CA 1.463 62.791 61.300 0.046 0.000 1.334 65 I CB -0.325 37.698 38.000 0.038 0.000 1.040 65 I HN 0.267 nan 8.210 nan 0.000 0.405 66 E N 0.467 120.688 120.200 0.035 0.000 2.085 66 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 66 E C 2.159 178.782 176.600 0.038 0.000 0.994 66 E CA 1.222 57.643 56.400 0.035 0.000 0.801 66 E CB -0.510 29.207 29.700 0.028 0.000 0.743 66 E HN 0.464 nan 8.360 nan 0.000 0.453 67 R N 0.120 120.641 120.500 0.034 0.000 2.081 67 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 67 R C 2.306 178.628 176.300 0.037 0.000 1.131 67 R CA 1.574 57.693 56.100 0.031 0.000 0.960 67 R CB -0.202 30.114 30.300 0.026 0.000 0.856 67 R HN 0.072 nan 8.270 nan 0.000 0.436 68 M N 1.306 120.930 119.600 0.041 0.000 2.117 68 M HA -0.127 4.353 4.480 -0.000 0.000 0.262 68 M C 1.638 177.978 176.300 0.066 0.000 1.065 68 M CA 1.826 57.153 55.300 0.046 0.000 1.114 68 M CB -0.032 32.595 32.600 0.045 0.000 1.361 68 M HN 0.034 nan 8.290 nan 0.000 0.408 69 K N -0.324 120.121 120.400 0.074 0.000 2.097 69 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 69 K C 1.647 178.316 176.600 0.115 0.000 1.050 69 K CA 1.483 57.837 56.287 0.111 0.000 0.938 69 K CB -0.360 32.198 32.500 0.096 0.000 0.718 69 K HN 0.352 nan 8.250 nan 0.000 0.442 70 D N 0.257 120.699 120.400 0.069 0.000 2.104 70 D HA -0.129 4.511 4.640 -0.000 0.000 0.194 70 D C 1.897 178.215 176.300 0.030 0.000 0.994 70 D CA 1.393 55.418 54.000 0.042 0.000 0.830 70 D CB -0.448 40.369 40.800 0.029 0.000 0.959 70 D HN 0.091 nan 8.370 nan 0.000 0.452 71 T N 0.908 115.485 114.554 0.038 0.000 2.708 71 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 71 T C 2.173 176.899 174.700 0.045 0.000 1.037 71 T CA 0.559 62.678 62.100 0.032 0.000 1.146 71 T CB -0.271 68.616 68.868 0.031 0.000 0.865 71 T HN 0.108 nan 8.240 nan 0.000 0.435 72 L N 0.513 121.783 121.223 0.079 0.000 2.083 72 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 72 L C 2.827 179.736 176.870 0.064 0.000 1.083 72 L CA 1.346 56.258 54.840 0.121 0.000 0.752 72 L CB -0.525 41.648 42.059 0.190 0.000 0.899 72 L HN 0.185 nan 8.230 nan 0.000 0.433 73 R N 0.518 120.991 120.500 -0.046 0.000 2.070 73 R HA -0.206 4.134 4.340 -0.000 0.000 0.233 73 R C 2.312 178.506 176.300 -0.178 0.000 1.137 73 R CA 1.754 57.619 56.100 -0.391 0.000 0.945 73 R CB -0.282 29.790 30.300 -0.379 0.000 0.845 73 R HN 0.184 nan 8.270 nan 0.000 0.430 74 I N 0.921 121.443 120.570 -0.079 0.000 2.493 74 I HA -0.166 4.004 4.170 -0.000 0.000 0.254 74 I C 1.637 177.738 176.117 -0.026 0.000 1.160 74 I CA 1.611 62.882 61.300 -0.049 0.000 1.445 74 I CB -0.169 37.813 38.000 -0.030 0.000 1.086 74 I HN 0.191 nan 8.210 nan 0.000 0.433 75 T N -0.438 114.119 114.554 0.005 0.000 2.737 75 T HA -0.228 4.121 4.350 -0.000 0.000 0.265 75 T C 1.722 176.443 174.700 0.035 0.000 1.038 75 T CA 1.890 64.007 62.100 0.030 0.000 1.144 75 T CB -0.555 68.353 68.868 0.067 0.000 0.866 75 T HN 0.467 nan 8.240 nan 0.000 0.434 76 Y N 1.791 122.051 120.300 -0.066 0.000 2.128 76 Y HA -0.111 4.440 4.550 0.001 0.000 0.284 76 Y C 1.980 177.833 175.900 -0.078 0.000 1.154 76 Y CA 1.263 59.319 58.100 -0.074 0.000 1.149 76 Y CB -0.559 37.829 38.460 -0.121 0.000 0.976 76 Y HN 0.124 nan 8.280 nan 0.000 0.505 77 L N -0.482 120.646 121.223 -0.158 0.000 2.093 77 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 77 L C 2.340 179.086 176.870 -0.206 0.000 1.085 77 L CA 1.791 56.500 54.840 -0.218 0.000 0.755 77 L CB -0.850 41.161 42.059 -0.079 0.000 0.904 77 L HN 0.391 nan 8.230 nan 0.000 0.435 78 T N -4.026 110.446 114.554 -0.137 0.000 3.129 78 T HA 0.027 4.377 4.350 -0.000 0.000 0.251 78 T C 0.647 175.282 174.700 -0.107 0.000 1.117 78 T CA -0.135 61.904 62.100 -0.101 0.000 1.034 78 T CB -0.231 68.603 68.868 -0.058 0.000 0.968 78 T HN 0.370 nan 8.240 nan 0.000 0.526 79 E N 0.933 121.036 120.200 -0.162 0.000 2.440 79 E HA -0.150 4.200 4.350 -0.000 0.000 0.246 79 E C -0.726 175.847 176.600 -0.044 0.000 1.165 79 E CA 0.423 56.747 56.400 -0.127 0.000 0.726 79 E CB -2.103 27.520 29.700 -0.128 0.000 1.271 79 E HN 0.548 nan 8.360 nan 0.000 0.397 80 T N 1.094 115.636 114.554 -0.021 0.000 2.870 80 T HA 0.069 4.419 4.350 -0.000 0.000 0.300 80 T C 0.470 175.195 174.700 0.041 0.000 0.989 80 T CA -0.190 61.914 62.100 0.007 0.000 1.139 80 T CB 0.965 69.839 68.868 0.010 0.000 0.920 80 T HN 0.123 nan 8.240 nan 0.000 0.537 81 K N 4.357 124.779 120.400 0.036 0.000 2.363 81 K HA 0.186 4.506 4.320 -0.000 0.000 0.289 81 K C -0.194 176.437 176.600 0.051 0.000 1.063 81 K CA -0.241 56.077 56.287 0.051 0.000 0.967 81 K CB 0.050 32.567 32.500 0.028 0.000 0.987 81 K HN 0.537 nan 8.250 nan 0.000 0.473 82 I N 3.985 124.603 120.570 0.080 0.000 2.529 82 I HA -0.060 4.110 4.170 -0.000 0.000 0.284 82 I C 1.168 177.281 176.117 -0.007 0.000 1.082 82 I CA -0.121 61.209 61.300 0.050 0.000 1.406 82 I CB 1.168 39.229 38.000 0.102 0.000 1.405 82 I HN 0.792 nan 8.210 nan 0.000 0.548 83 D N 5.205 125.592 120.400 -0.022 0.000 2.255 83 D HA 0.082 4.722 4.640 -0.000 0.000 0.224 83 D C 0.086 176.349 176.300 -0.062 0.000 0.997 83 D CA 1.368 55.346 54.000 -0.036 0.000 0.906 83 D CB 0.492 41.276 40.800 -0.027 0.000 1.047 83 D HN 0.400 nan 8.370 nan 0.000 0.458 84 K N -0.473 119.887 120.400 -0.067 0.000 2.435 84 K HA 0.567 4.887 4.320 -0.000 0.000 0.251 84 K C -1.083 175.448 176.600 -0.115 0.000 0.954 84 K CA -0.750 55.486 56.287 -0.084 0.000 0.820 84 K CB 2.703 35.161 32.500 -0.069 0.000 1.292 84 K HN 0.024 nan 8.250 nan 0.000 0.436 85 L N 1.046 122.178 121.223 -0.152 0.000 2.346 85 L HA 0.497 4.837 4.340 -0.000 0.000 0.274 85 L C -0.732 176.021 176.870 -0.195 0.000 1.007 85 L CA -1.079 53.623 54.840 -0.229 0.000 0.818 85 L CB 1.948 43.737 42.059 -0.451 0.000 1.284 85 L HN 0.679 nan 8.230 nan 0.000 0.424 86 C N 4.716 123.877 119.300 -0.232 0.000 2.273 86 C HA 0.791 5.251 4.460 -0.000 0.000 0.328 86 C C 0.007 174.775 174.990 -0.369 0.000 1.275 86 C CA -0.419 58.440 59.018 -0.265 0.000 1.704 86 C CB 0.032 27.599 27.740 -0.288 0.000 2.326 86 C HN 0.615 nan 8.230 nan 0.000 0.517 87 V N 4.439 124.176 119.914 -0.293 0.000 2.962 87 V HA 0.702 4.822 4.120 -0.000 0.000 0.313 87 V C -0.906 175.057 176.094 -0.219 0.000 1.099 87 V CA -0.851 61.308 62.300 -0.235 0.000 0.971 87 V CB 1.688 33.528 31.823 0.028 0.000 1.028 87 V HN 0.914 nan 8.190 nan 0.000 0.430 88 W N 3.515 124.824 121.300 0.015 0.000 2.322 88 W HA 0.376 5.036 4.660 0.000 0.000 0.307 88 W C 0.434 176.998 176.519 0.074 0.000 1.220 88 W CA -0.093 57.258 57.345 0.009 0.000 1.210 88 W CB 1.375 30.814 29.460 -0.035 0.000 1.223 88 W HN 1.025 nan 8.180 nan 0.000 0.511 89 N N 1.100 119.967 118.700 0.279 0.000 2.214 89 N HA -0.129 4.611 4.740 -0.000 0.000 0.214 89 N C 0.402 176.014 175.510 0.170 0.000 1.132 89 N CA -0.042 53.139 53.050 0.218 0.000 0.856 89 N CB -0.532 38.068 38.487 0.188 0.000 1.020 89 N HN 0.269 nan 8.380 nan 0.000 0.509 90 N N 0.280 119.085 118.700 0.175 0.000 2.322 90 N HA 0.027 4.767 4.740 -0.000 0.000 0.194 90 N C -0.420 175.144 175.510 0.090 0.000 1.126 90 N CA 0.127 53.248 53.050 0.117 0.000 0.845 90 N CB 0.338 38.887 38.487 0.104 0.000 0.976 90 N HN 0.196 nan 8.380 nan 0.000 0.475 91 K N -0.432 120.038 120.400 0.115 0.000 2.395 91 K HA 0.494 4.814 4.320 -0.000 0.000 0.247 91 K C -0.979 175.672 176.600 0.085 0.000 0.973 91 K CA -0.658 55.679 56.287 0.084 0.000 0.828 91 K CB 1.936 34.486 32.500 0.083 0.000 1.272 91 K HN -0.112 nan 8.250 nan 0.000 0.439 92 T N 2.735 117.320 114.554 0.051 0.000 2.841 92 T HA 0.349 4.699 4.350 -0.000 0.000 0.285 92 T C -2.321 172.388 174.700 0.016 0.000 0.991 92 T CA -1.434 60.685 62.100 0.031 0.000 0.966 92 T CB 1.325 70.202 68.868 0.014 0.000 0.962 92 T HN 0.438 nan 8.240 nan 0.000 0.438 93 P HA 0.148 nan 4.420 nan 0.000 0.271 93 P C -0.222 177.129 177.300 0.085 0.000 1.244 93 P CA -0.533 62.566 63.100 -0.001 0.000 0.793 93 P CB 0.507 32.176 31.700 -0.052 0.000 0.984 94 N N -0.453 118.325 118.700 0.130 0.000 2.412 94 N HA 0.071 4.811 4.740 -0.000 0.000 0.254 94 N C 0.191 175.906 175.510 0.341 0.000 1.232 94 N CA 0.155 53.373 53.050 0.279 0.000 0.880 94 N CB 0.199 38.931 38.487 0.408 0.000 1.076 94 N HN 0.322 nan 8.380 nan 0.000 0.458 95 S N 2.136 118.029 115.700 0.321 0.000 2.499 95 S HA 0.339 4.809 4.470 -0.000 0.000 0.279 95 S C -0.011 174.754 174.600 0.276 0.000 1.219 95 S CA -0.819 57.572 58.200 0.319 0.000 1.062 95 S CB 0.338 63.764 63.200 0.376 0.000 0.978 95 S HN 0.304 nan 8.310 nan 0.000 0.489 96 I N 4.458 125.118 120.570 0.149 0.000 2.471 96 I HA 0.221 4.391 4.170 -0.000 0.000 0.286 96 I C 1.109 177.176 176.117 -0.084 0.000 1.079 96 I CA -0.195 61.077 61.300 -0.046 0.000 1.398 96 I CB 1.161 39.123 38.000 -0.063 0.000 1.403 96 I HN 0.839 nan 8.210 nan 0.000 0.530 97 A N 5.277 127.826 122.820 -0.451 0.000 1.993 97 A HA 0.724 5.044 4.320 -0.000 0.000 0.207 97 A C 0.806 178.173 177.584 -0.361 0.000 1.224 97 A CA 0.695 52.314 52.037 -0.697 0.000 0.749 97 A CB 0.288 18.312 19.000 -1.627 0.000 0.884 97 A HN 0.751 nan 8.150 nan 0.000 0.467 98 A N -1.041 121.591 122.820 -0.312 0.000 2.612 98 A HA 0.697 5.017 4.320 -0.000 0.000 0.293 98 A C -1.299 176.190 177.584 -0.159 0.000 1.075 98 A CA -0.263 51.660 52.037 -0.190 0.000 0.680 98 A CB 0.759 19.654 19.000 -0.175 0.000 1.279 98 A HN 0.674 nan 8.150 nan 0.000 0.411 99 I N 0.843 121.352 120.570 -0.101 0.000 2.769 99 I HA 0.733 4.903 4.170 -0.000 0.000 0.298 99 I C -0.428 175.657 176.117 -0.053 0.000 1.128 99 I CA -0.320 60.933 61.300 -0.078 0.000 1.031 99 I CB 2.310 40.284 38.000 -0.042 0.000 1.235 99 I HN 0.954 nan 8.210 nan 0.000 0.423 100 S N 6.705 122.377 115.700 -0.048 0.000 2.549 100 S HA 0.797 5.267 4.470 -0.000 0.000 0.280 100 S C -0.976 173.612 174.600 -0.020 0.000 1.109 100 S CA -0.872 57.309 58.200 -0.032 0.000 0.905 100 S CB 2.008 65.185 63.200 -0.038 0.000 1.081 100 S HN 0.613 nan 8.310 nan 0.000 0.477 101 M N 1.825 121.418 119.600 -0.011 0.000 2.393 101 M HA 0.547 5.027 4.480 -0.000 0.000 0.299 101 M C -0.906 175.391 176.300 -0.005 0.000 1.103 101 M CA -0.282 55.016 55.300 -0.003 0.000 0.910 101 M CB 2.547 35.150 32.600 0.005 0.000 1.659 101 M HN 0.919 nan 8.290 nan 0.000 0.445 102 E N 2.038 122.236 120.200 -0.004 0.000 2.266 102 E HA 0.588 4.938 4.350 -0.000 0.000 0.268 102 E C -1.461 175.138 176.600 -0.003 0.000 0.879 102 E CA -0.730 55.667 56.400 -0.005 0.000 0.762 102 E CB 1.886 31.581 29.700 -0.008 0.000 1.199 102 E HN 0.390 nan 8.360 nan 0.000 0.422 103 K N 0.000 120.398 120.400 -0.003 0.000 2.780 103 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 103 K CA 0.000 56.285 56.287 -0.002 0.000 0.838 103 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 103 K HN 0.000 nan 8.250 nan 0.000 0.543