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 3efx_1_I DATA FIRST_RESID 1 DATA SEQUENCE APQNITELcS EYHNTQIYTI NDKILSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPXXXXXXX QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPNSIAAIS DATA SEQUENCE MA 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 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 P HA 0.266 nan 4.420 nan 0.000 0.267 2 P C 0.152 177.450 177.300 -0.004 0.000 1.201 2 P CA 0.047 63.144 63.100 -0.005 0.000 0.775 2 P CB 0.419 32.122 31.700 0.004 0.000 0.854 3 Q N 0.542 120.337 119.800 -0.008 0.000 2.281 3 Q HA 0.112 4.452 4.340 0.000 0.000 0.215 3 Q C -0.092 175.902 176.000 -0.009 0.000 0.867 3 Q CA 0.164 55.963 55.803 -0.008 0.000 0.940 3 Q CB 0.145 28.878 28.738 -0.009 0.000 1.111 3 Q HN 0.639 nan 8.270 nan 0.000 0.513 4 N N -1.669 117.024 118.700 -0.012 0.000 2.825 4 N HA 0.162 4.903 4.740 0.000 0.000 0.253 4 N C 0.006 175.505 175.510 -0.019 0.000 1.426 4 N CA -0.679 52.362 53.050 -0.016 0.000 0.851 4 N CB 0.373 38.849 38.487 -0.018 0.000 1.470 4 N HN -0.099 nan 8.380 nan 0.000 0.517 5 I N -0.379 120.174 120.570 -0.028 0.000 2.248 5 I HA -0.288 3.882 4.170 0.000 0.000 0.248 5 I C 1.080 177.171 176.117 -0.042 0.000 1.107 5 I CA 1.801 63.077 61.300 -0.040 0.000 1.373 5 I CB -0.086 37.881 38.000 -0.054 0.000 1.055 5 I HN 0.743 nan 8.210 nan 0.000 0.418 6 T N 0.246 114.777 114.554 -0.038 0.000 2.770 6 T HA -0.145 4.205 4.350 0.000 0.000 0.263 6 T C 1.635 176.317 174.700 -0.029 0.000 1.039 6 T CA 1.467 63.544 62.100 -0.039 0.000 1.142 6 T CB -0.222 68.623 68.868 -0.038 0.000 0.868 6 T HN 0.472 nan 8.240 nan 0.000 0.435 7 E N 0.912 121.098 120.200 -0.023 0.000 2.077 7 E HA -0.084 4.266 4.350 0.000 0.000 0.193 7 E C 2.213 178.806 176.600 -0.012 0.000 0.989 7 E CA 0.807 57.194 56.400 -0.021 0.000 0.800 7 E CB -0.296 29.392 29.700 -0.019 0.000 0.746 7 E HN 0.348 nan 8.360 nan 0.000 0.452 8 L N 0.594 121.820 121.223 0.005 0.000 2.017 8 L HA -0.181 4.159 4.340 0.000 0.000 0.208 8 L C 2.548 179.484 176.870 0.109 0.000 1.073 8 L CA 1.216 56.088 54.840 0.054 0.000 0.745 8 L CB -0.258 41.831 42.059 0.050 0.000 0.894 8 L HN 0.265 nan 8.230 nan 0.000 0.432 9 c N -0.566 118.054 118.600 0.032 0.000 2.422 9 c HA -0.126 4.444 4.570 0.000 0.000 0.279 9 c C 2.929 177.053 174.090 0.055 0.000 1.305 9 c CA 1.420 57.757 56.329 0.012 0.000 1.757 9 c CB -0.887 41.581 42.510 -0.071 0.000 1.962 9 c HN 0.645 nan 8.230 nan 0.000 0.499 10 S N -0.114 115.592 115.700 0.010 0.000 2.522 10 S HA -0.061 4.409 4.470 0.000 0.000 0.227 10 S C 1.448 176.005 174.600 -0.072 0.000 0.986 10 S CA 0.616 58.802 58.200 -0.023 0.000 0.929 10 S CB -0.321 62.858 63.200 -0.035 0.000 0.769 10 S HN 0.707 nan 8.310 nan 0.000 0.529 11 E N -0.292 119.842 120.200 -0.109 0.000 2.502 11 E HA 0.052 4.402 4.350 0.000 0.000 0.194 11 E C -0.778 175.475 176.600 -0.578 0.000 1.062 11 E CA 0.361 56.551 56.400 -0.351 0.000 0.867 11 E CB 0.269 29.693 29.700 -0.461 0.000 0.888 11 E HN 0.514 nan 8.360 nan 0.000 0.510 12 Y N -0.786 119.451 120.300 -0.105 0.000 2.485 12 Y HA 0.298 4.848 4.550 0.000 0.000 0.345 12 Y C 0.022 175.893 175.900 -0.049 0.000 0.998 12 Y CA -1.050 57.021 58.100 -0.049 0.000 1.059 12 Y CB 1.089 39.587 38.460 0.063 0.000 1.234 12 Y HN -0.082 nan 8.280 nan 0.000 0.461 13 H N 1.920 121.173 119.070 0.306 0.000 2.615 13 H HA 0.177 4.733 4.556 0.000 0.000 0.363 13 H C -0.091 175.423 175.328 0.309 0.000 1.148 13 H CA 0.105 56.290 56.048 0.228 0.000 1.401 13 H CB 0.423 30.288 29.762 0.172 0.000 1.461 13 H HN 0.624 nan 8.280 nan 0.000 0.588 14 N N 0.433 119.350 118.700 0.362 0.000 2.754 14 N HA -0.169 4.572 4.740 0.000 0.000 0.248 14 N C -0.628 175.066 175.510 0.307 0.000 1.093 14 N CA 1.232 54.473 53.050 0.319 0.000 0.699 14 N CB -1.536 37.157 38.487 0.343 0.000 1.016 14 N HN 0.760 nan 8.380 nan 0.000 0.552 15 T N -2.331 112.321 114.554 0.162 0.000 2.924 15 T HA 0.685 5.035 4.350 0.000 0.000 0.291 15 T C -0.161 174.544 174.700 0.007 0.000 1.045 15 T CA -0.783 61.317 62.100 0.000 0.000 1.015 15 T CB 3.182 71.956 68.868 -0.157 0.000 1.103 15 T HN 0.308 nan 8.240 nan 0.000 0.496 16 Q N 0.902 120.690 119.800 -0.021 0.000 2.482 16 Q HA 0.521 4.861 4.340 0.000 0.000 0.286 16 Q C -1.702 174.255 176.000 -0.071 0.000 1.007 16 Q CA -1.205 54.566 55.803 -0.052 0.000 0.801 16 Q CB 1.670 30.365 28.738 -0.072 0.000 1.455 16 Q HN 0.577 nan 8.270 nan 0.000 0.398 17 I N 2.469 122.970 120.570 -0.114 0.000 2.342 17 I HA 0.275 4.445 4.170 0.000 0.000 0.291 17 I C -0.827 175.196 176.117 -0.157 0.000 1.010 17 I CA -0.500 60.740 61.300 -0.100 0.000 1.308 17 I CB 0.228 38.173 38.000 -0.092 0.000 1.400 17 I HN 0.632 nan 8.210 nan 0.000 0.488 18 Y N 4.196 124.451 120.300 -0.075 0.000 2.341 18 Y HA 0.215 4.765 4.550 0.000 0.000 0.340 18 Y C 0.832 176.671 175.900 -0.101 0.000 0.997 18 Y CA -0.218 57.856 58.100 -0.044 0.000 1.149 18 Y CB 1.257 39.746 38.460 0.048 0.000 1.171 18 Y HN 0.415 nan 8.280 nan 0.000 0.494 19 T N 5.593 120.161 114.554 0.023 0.000 2.728 19 T HA 0.267 4.618 4.350 0.000 0.000 0.296 19 T C 0.939 175.619 174.700 -0.034 0.000 0.940 19 T CA -0.300 61.785 62.100 -0.025 0.000 1.013 19 T CB 0.587 69.434 68.868 -0.035 0.000 0.912 19 T HN 0.497 nan 8.240 nan 0.000 0.484 20 I N 1.559 122.063 120.570 -0.110 0.000 3.194 20 I HA 0.115 4.285 4.170 0.000 0.000 0.271 20 I C 0.748 176.786 176.117 -0.133 0.000 1.150 20 I CA 0.225 61.395 61.300 -0.216 0.000 1.440 20 I CB -0.690 36.974 38.000 -0.561 0.000 1.276 20 I HN 0.594 nan 8.210 nan 0.000 0.457 21 N N 3.371 122.017 118.700 -0.090 0.000 2.689 21 N HA -0.221 4.519 4.740 0.000 0.000 0.263 21 N C -0.450 175.060 175.510 -0.001 0.000 0.987 21 N CA 1.168 54.199 53.050 -0.031 0.000 0.782 21 N CB -0.869 37.607 38.487 -0.019 0.000 0.903 21 N HN 0.512 nan 8.380 nan 0.000 0.547 22 D N -0.604 119.812 120.400 0.026 0.000 2.648 22 D HA 0.214 4.854 4.640 0.000 0.000 0.244 22 D C -0.779 175.671 176.300 0.249 0.000 1.244 22 D CA -0.704 53.368 54.000 0.119 0.000 0.772 22 D CB 1.099 41.985 40.800 0.143 0.000 1.379 22 D HN 0.211 nan 8.370 nan 0.000 0.428 23 K N 1.338 121.873 120.400 0.226 0.000 2.168 23 K HA 0.426 4.746 4.320 0.000 0.000 0.258 23 K C 0.087 176.863 176.600 0.294 0.000 1.010 23 K CA -0.536 55.885 56.287 0.224 0.000 0.929 23 K CB 0.783 33.340 32.500 0.093 0.000 0.998 23 K HN 0.390 nan 8.250 nan 0.000 0.479 24 I N 3.077 123.735 120.570 0.147 0.000 2.598 24 I HA -0.127 4.043 4.170 0.000 0.000 0.284 24 I C 1.301 177.439 176.117 0.035 0.000 1.140 24 I CA -0.218 60.983 61.300 -0.165 0.000 1.420 24 I CB 0.590 38.560 38.000 -0.050 0.000 1.387 24 I HN 0.682 nan 8.210 nan 0.000 0.553 25 L N 6.374 127.548 121.223 -0.081 0.000 2.095 25 L HA 0.045 4.386 4.340 0.000 0.000 0.204 25 L C 0.987 177.923 176.870 0.111 0.000 1.080 25 L CA 1.320 56.195 54.840 0.059 0.000 0.759 25 L CB -0.003 42.075 42.059 0.030 0.000 0.914 25 L HN 0.760 nan 8.230 nan 0.000 0.439 26 S N -2.272 113.397 115.700 -0.052 0.000 2.595 26 S HA 0.487 4.957 4.470 0.000 0.000 0.281 26 S C -1.267 173.143 174.600 -0.316 0.000 1.117 26 S CA -0.603 57.495 58.200 -0.171 0.000 0.873 26 S CB 1.463 64.589 63.200 -0.124 0.000 1.108 26 S HN 0.169 nan 8.310 nan 0.000 0.477 27 Y N 0.883 120.793 120.300 -0.651 0.000 2.346 27 Y HA 0.620 5.170 4.550 -0.000 0.000 0.332 27 Y C -1.131 174.567 175.900 -0.337 0.000 0.985 27 Y CA -0.152 57.624 58.100 -0.540 0.000 1.112 27 Y CB 2.079 40.060 38.460 -0.799 0.000 1.170 27 Y HN 0.875 nan 8.280 nan 0.000 0.447 28 T N 6.402 120.474 114.554 -0.804 0.000 2.848 28 T HA 0.333 4.684 4.350 0.000 0.000 0.285 28 T C -1.498 172.814 174.700 -0.647 0.000 0.995 28 T CA -0.774 61.005 62.100 -0.536 0.000 0.970 28 T CB 1.464 70.153 68.868 -0.298 0.000 0.976 28 T HN 0.683 nan 8.240 nan 0.000 0.441 29 E N 1.803 121.760 120.200 -0.405 0.000 2.256 29 E HA 0.577 4.927 4.350 0.000 0.000 0.268 29 E C -1.414 175.113 176.600 -0.121 0.000 0.877 29 E CA -0.579 55.663 56.400 -0.265 0.000 0.757 29 E CB 1.665 31.301 29.700 -0.107 0.000 1.183 29 E HN 0.530 nan 8.360 nan 0.000 0.418 30 S N 3.505 119.152 115.700 -0.089 0.000 2.521 30 S HA 0.367 4.838 4.470 0.000 0.000 0.295 30 S C -0.051 174.530 174.600 -0.031 0.000 1.098 30 S CA -0.715 57.452 58.200 -0.055 0.000 0.999 30 S CB 0.899 64.063 63.200 -0.059 0.000 1.034 30 S HN 0.532 nan 8.310 nan 0.000 0.483 31 L N 3.295 124.507 121.223 -0.020 0.000 2.728 31 L HA 0.668 5.008 4.340 0.000 0.000 0.238 31 L C 1.757 178.620 176.870 -0.012 0.000 1.143 31 L CA 0.651 55.484 54.840 -0.011 0.000 0.937 31 L CB -0.811 41.246 42.059 -0.003 0.000 1.225 31 L HN 0.609 nan 8.230 nan 0.000 0.507 32 A N 0.561 123.371 122.820 -0.017 0.000 1.877 32 A HA 0.483 4.803 4.320 0.000 0.000 0.216 32 A C 1.459 179.035 177.584 -0.014 0.000 1.186 32 A CA 1.423 53.450 52.037 -0.016 0.000 0.620 32 A CB -0.850 18.138 19.000 -0.020 0.000 0.822 32 A HN 0.551 nan 8.150 nan 0.000 0.443 33 G N -3.750 105.041 108.800 -0.015 0.000 2.947 33 G HA2 0.462 4.423 3.960 0.000 0.000 0.293 33 G HA3 0.462 4.423 3.960 0.000 0.000 0.293 33 G C 0.838 175.730 174.900 -0.013 0.000 1.243 33 G CA 0.711 45.803 45.100 -0.013 0.000 0.802 33 G HN 0.498 nan 8.290 nan 0.000 0.560 34 K N -1.098 119.294 120.400 -0.013 0.000 2.044 34 K HA -0.084 4.236 4.320 0.000 0.000 0.210 34 K C 2.680 179.272 176.600 -0.014 0.000 1.049 34 K CA 2.975 59.255 56.287 -0.012 0.000 0.927 34 K CB -1.480 31.012 32.500 -0.013 0.000 0.713 34 K HN 1.114 nan 8.250 nan 0.000 0.443 35 R N 0.754 121.244 120.500 -0.016 0.000 2.152 35 R HA -0.050 4.290 4.340 0.000 0.000 0.232 35 R C 1.370 177.659 176.300 -0.019 0.000 1.117 35 R CA 1.438 57.527 56.100 -0.018 0.000 0.981 35 R CB -1.077 29.210 30.300 -0.021 0.000 0.870 35 R HN 0.806 nan 8.270 nan 0.000 0.451 36 E N 0.532 120.721 120.200 -0.019 0.000 2.165 36 E HA -0.203 4.147 4.350 0.000 0.000 0.203 36 E C 0.222 176.804 176.600 -0.029 0.000 1.335 36 E CA 0.567 56.955 56.400 -0.020 0.000 0.708 36 E CB -1.627 28.067 29.700 -0.010 0.000 1.105 36 E HN 0.881 nan 8.360 nan 0.000 0.346 37 M N -1.574 118.000 119.600 -0.044 0.000 2.241 37 M HA 0.565 5.045 4.480 0.000 0.000 0.335 37 M C 0.034 176.277 176.300 -0.095 0.000 1.122 37 M CA -0.166 55.101 55.300 -0.055 0.000 1.164 37 M CB 1.218 33.787 32.600 -0.051 0.000 1.459 37 M HN 0.010 nan 8.290 nan 0.000 0.461 38 A N 4.130 126.892 122.820 -0.097 0.000 2.319 38 A HA 0.809 5.129 4.320 0.000 0.000 0.310 38 A C -0.916 176.576 177.584 -0.154 0.000 1.152 38 A CA -0.777 51.155 52.037 -0.175 0.000 0.783 38 A CB 0.706 19.649 19.000 -0.094 0.000 1.184 38 A HN 0.907 nan 8.150 nan 0.000 0.474 39 I N 3.632 124.054 120.570 -0.246 0.000 2.465 39 I HA 0.534 4.704 4.170 0.000 0.000 0.291 39 I C -0.392 175.603 176.117 -0.203 0.000 1.014 39 I CA -0.651 60.550 61.300 -0.165 0.000 1.093 39 I CB 1.968 39.875 38.000 -0.154 0.000 1.267 39 I HN 0.719 nan 8.210 nan 0.000 0.431 40 I N 2.065 122.581 120.570 -0.090 0.000 2.785 40 I HA 0.827 4.997 4.170 0.000 0.000 0.302 40 I C -0.256 175.780 176.117 -0.136 0.000 1.069 40 I CA -0.370 60.855 61.300 -0.126 0.000 1.045 40 I CB 2.358 40.309 38.000 -0.082 0.000 1.236 40 I HN 0.599 nan 8.210 nan 0.000 0.429 41 T N 0.377 114.786 114.554 -0.242 0.000 2.907 41 T HA 0.746 5.096 4.350 0.000 0.000 0.290 41 T C -0.926 173.556 174.700 -0.365 0.000 1.066 41 T CA -0.594 61.388 62.100 -0.196 0.000 1.012 41 T CB 1.847 70.645 68.868 -0.117 0.000 1.184 41 T HN 0.512 nan 8.240 nan 0.000 0.522 42 F N 0.043 120.007 119.950 0.024 0.000 2.603 42 F HA 0.502 5.030 4.527 0.001 0.000 0.317 42 F C 1.516 177.333 175.800 0.028 0.000 1.066 42 F CA -1.308 56.726 58.000 0.058 0.000 0.941 42 F CB 2.413 41.467 39.000 0.090 0.000 1.291 42 F HN 0.809 nan 8.300 nan 0.000 0.472 43 K N 0.065 120.612 120.400 0.245 0.000 2.362 43 K HA -0.136 4.184 4.320 0.000 0.000 0.200 43 K C 0.962 177.630 176.600 0.113 0.000 1.046 43 K CA 1.639 58.008 56.287 0.136 0.000 0.952 43 K CB -0.342 32.224 32.500 0.110 0.000 0.753 43 K HN 0.659 nan 8.250 nan 0.000 0.466 44 N N 1.208 119.991 118.700 0.139 0.000 2.520 44 N HA -0.089 4.651 4.740 0.000 0.000 0.185 44 N C 1.193 176.741 175.510 0.063 0.000 1.068 44 N CA 1.454 54.558 53.050 0.089 0.000 0.911 44 N CB -0.102 38.431 38.487 0.077 0.000 0.961 44 N HN 0.519 nan 8.380 nan 0.000 0.446 45 G N -1.426 107.411 108.800 0.062 0.000 2.176 45 G HA2 -0.142 3.818 3.960 0.000 0.000 0.232 45 G HA3 -0.142 3.818 3.960 0.000 0.000 0.232 45 G C 0.190 175.049 174.900 -0.068 0.000 0.986 45 G CA 0.211 45.314 45.100 0.004 0.000 0.643 45 G HN 0.805 nan 8.290 nan 0.000 0.522 46 A N 0.076 122.855 122.820 -0.069 0.000 2.462 46 A HA 0.654 4.974 4.320 0.000 0.000 0.243 46 A C 0.543 177.886 177.584 -0.401 0.000 1.076 46 A CA 1.407 53.238 52.037 -0.344 0.000 0.773 46 A CB 0.442 19.264 19.000 -0.297 0.000 1.010 46 A HN 0.843 nan 8.150 nan 0.000 0.493 47 T N 2.218 116.337 114.554 -0.724 0.000 2.881 47 T HA 0.641 4.991 4.350 0.000 0.000 0.290 47 T C -1.130 173.115 174.700 -0.758 0.000 1.000 47 T CA 0.052 61.842 62.100 -0.516 0.000 0.978 47 T CB 0.426 69.127 68.868 -0.279 0.000 0.997 47 T HN 0.391 nan 8.240 nan 0.000 0.443 48 F N 1.672 121.611 119.950 -0.018 0.000 2.603 48 F HA 0.621 5.148 4.527 -0.000 0.000 0.317 48 F C 0.094 175.886 175.800 -0.014 0.000 1.066 48 F CA -1.099 56.899 58.000 -0.004 0.000 0.941 48 F CB 2.054 41.076 39.000 0.038 0.000 1.291 48 F HN 0.490 nan 8.300 nan 0.000 0.472 49 Q N -0.020 119.911 119.800 0.217 0.000 2.433 49 Q HA 0.856 5.196 4.340 0.000 0.000 0.279 49 Q C -2.045 174.026 176.000 0.118 0.000 1.105 49 Q CA -1.146 54.721 55.803 0.106 0.000 0.815 49 Q CB 2.521 31.294 28.738 0.058 0.000 1.403 49 Q HN 0.408 nan 8.270 nan 0.000 0.435 50 V N 1.764 121.720 119.914 0.070 0.000 2.370 50 V HA 0.272 4.392 4.120 0.000 0.000 0.283 50 V C -0.396 175.729 176.094 0.052 0.000 1.023 50 V CA -0.620 61.725 62.300 0.076 0.000 0.857 50 V CB 1.136 32.996 31.823 0.062 0.000 0.985 50 V HN 0.772 nan 8.190 nan 0.000 0.443 51 E N 2.793 123.029 120.200 0.060 0.000 2.343 51 E HA 0.574 4.924 4.350 0.000 0.000 0.269 51 E C 0.106 176.713 176.600 0.013 0.000 1.047 51 E CA -0.557 55.857 56.400 0.024 0.000 0.874 51 E CB 1.440 31.142 29.700 0.003 0.000 1.033 51 E HN 0.718 nan 8.360 nan 0.000 0.409 52 V N 2.835 122.748 119.914 -0.001 0.000 2.999 52 V HA 0.098 4.218 4.120 0.000 0.000 0.307 52 V C -1.397 174.690 176.094 -0.012 0.000 1.084 52 V CA -0.920 61.378 62.300 -0.004 0.000 1.155 52 V CB -0.684 31.134 31.823 -0.008 0.000 0.975 52 V HN 0.539 nan 8.190 nan 0.000 0.490 62 K N 1.984 122.399 120.400 0.024 0.000 2.009 62 K HA -0.128 4.192 4.320 0.000 0.000 0.210 62 K C 2.152 178.766 176.600 0.023 0.000 1.049 62 K CA 1.932 58.231 56.287 0.020 0.000 0.929 62 K CB -0.755 31.755 32.500 0.016 0.000 0.714 62 K HN 0.530 nan 8.250 nan 0.000 0.440 63 K N -0.148 120.266 120.400 0.023 0.000 2.097 63 K HA 0.009 4.329 4.320 0.000 0.000 0.206 63 K C 2.538 179.154 176.600 0.027 0.000 1.049 63 K CA 1.222 57.523 56.287 0.023 0.000 0.933 63 K CB -0.422 32.090 32.500 0.021 0.000 0.717 63 K HN 0.432 nan 8.250 nan 0.000 0.442 64 A N 1.520 124.359 122.820 0.030 0.000 1.930 64 A HA -0.098 4.222 4.320 0.000 0.000 0.217 64 A C 2.228 179.834 177.584 0.038 0.000 1.175 64 A CA 1.060 53.117 52.037 0.033 0.000 0.627 64 A CB -0.496 18.527 19.000 0.038 0.000 0.815 64 A HN 0.165 nan 8.150 nan 0.000 0.443 65 I N -0.357 120.238 120.570 0.040 0.000 2.252 65 I HA -0.185 3.985 4.170 0.000 0.000 0.245 65 I C 2.374 178.516 176.117 0.042 0.000 1.102 65 I CA 1.114 62.441 61.300 0.045 0.000 1.385 65 I CB -0.276 37.749 38.000 0.041 0.000 1.064 65 I HN 0.240 nan 8.210 nan 0.000 0.414 66 E N 0.647 120.869 120.200 0.036 0.000 2.077 66 E HA -0.242 4.108 4.350 0.000 0.000 0.193 66 E C 2.142 178.765 176.600 0.039 0.000 0.989 66 E CA 0.991 57.413 56.400 0.036 0.000 0.800 66 E CB -0.437 29.281 29.700 0.029 0.000 0.746 66 E HN 0.445 nan 8.360 nan 0.000 0.452 67 R N 0.363 120.884 120.500 0.034 0.000 2.073 67 R HA -0.153 4.188 4.340 0.000 0.000 0.234 67 R C 2.352 178.674 176.300 0.037 0.000 1.134 67 R CA 1.786 57.904 56.100 0.031 0.000 0.952 67 R CB -0.254 30.061 30.300 0.025 0.000 0.850 67 R HN 0.074 nan 8.270 nan 0.000 0.433 68 M N 1.351 120.976 119.600 0.041 0.000 2.108 68 M HA -0.169 4.311 4.480 0.000 0.000 0.261 68 M C 1.688 178.030 176.300 0.069 0.000 1.066 68 M CA 1.904 57.232 55.300 0.048 0.000 1.107 68 M CB -0.053 32.575 32.600 0.045 0.000 1.356 68 M HN 0.060 nan 8.290 nan 0.000 0.406 69 K N -0.271 120.176 120.400 0.078 0.000 2.097 69 K HA -0.156 4.164 4.320 0.000 0.000 0.206 69 K C 1.658 178.327 176.600 0.114 0.000 1.049 69 K CA 1.518 57.875 56.287 0.116 0.000 0.933 69 K CB -0.367 32.195 32.500 0.103 0.000 0.717 69 K HN 0.384 nan 8.250 nan 0.000 0.442 70 D N 0.204 120.644 120.400 0.067 0.000 2.097 70 D HA -0.124 4.516 4.640 0.000 0.000 0.195 70 D C 1.884 178.199 176.300 0.026 0.000 0.989 70 D CA 1.372 55.395 54.000 0.038 0.000 0.827 70 D CB -0.494 40.322 40.800 0.026 0.000 0.966 70 D HN 0.110 nan 8.370 nan 0.000 0.456 71 T N 1.159 115.736 114.554 0.037 0.000 2.684 71 T HA -0.104 4.247 4.350 0.000 0.000 0.267 71 T C 2.183 176.911 174.700 0.048 0.000 1.036 71 T CA 0.709 62.830 62.100 0.035 0.000 1.148 71 T CB -0.301 68.588 68.868 0.035 0.000 0.863 71 T HN 0.132 nan 8.240 nan 0.000 0.436 72 L N 0.267 121.540 121.223 0.084 0.000 2.093 72 L HA -0.012 4.328 4.340 0.000 0.000 0.208 72 L C 2.845 179.749 176.870 0.058 0.000 1.085 72 L CA 1.168 56.085 54.840 0.127 0.000 0.755 72 L CB -0.492 41.693 42.059 0.210 0.000 0.904 72 L HN 0.154 nan 8.230 nan 0.000 0.435 73 R N 0.409 120.862 120.500 -0.078 0.000 2.066 73 R HA -0.186 4.154 4.340 0.000 0.000 0.232 73 R C 2.325 178.519 176.300 -0.177 0.000 1.131 73 R CA 1.556 57.398 56.100 -0.430 0.000 0.955 73 R CB -0.200 29.837 30.300 -0.439 0.000 0.851 73 R HN 0.175 nan 8.270 nan 0.000 0.432 74 I N 1.084 121.605 120.570 -0.081 0.000 2.315 74 I HA -0.105 4.065 4.170 0.000 0.000 0.248 74 I C 2.087 178.185 176.117 -0.032 0.000 1.117 74 I CA 1.391 62.660 61.300 -0.052 0.000 1.404 74 I CB -0.421 37.559 38.000 -0.032 0.000 1.071 74 I HN 0.272 nan 8.210 nan 0.000 0.419 75 A N -0.144 122.677 122.820 0.001 0.000 1.892 75 A HA -0.332 3.988 4.320 0.000 0.000 0.218 75 A C 2.429 180.019 177.584 0.011 0.000 1.188 75 A CA 2.265 54.315 52.037 0.023 0.000 0.631 75 A CB -1.506 17.534 19.000 0.066 0.000 0.822 75 A HN 0.619 nan 8.150 nan 0.000 0.447 76 Y N 0.468 120.723 120.300 -0.074 0.000 2.097 76 Y HA -0.171 4.379 4.550 -0.000 0.000 0.282 76 Y C 1.941 177.792 175.900 -0.081 0.000 1.152 76 Y CA 2.029 60.081 58.100 -0.081 0.000 1.136 76 Y CB -0.386 38.003 38.460 -0.119 0.000 0.975 76 Y HN 0.202 nan 8.280 nan 0.000 0.498 77 L N -0.281 120.805 121.223 -0.228 0.000 2.201 77 L HA -0.139 4.201 4.340 0.000 0.000 0.212 77 L C 2.175 178.910 176.870 -0.224 0.000 1.105 77 L CA 1.746 56.426 54.840 -0.266 0.000 0.775 77 L CB -0.723 41.277 42.059 -0.099 0.000 0.913 77 L HN 0.433 nan 8.230 nan 0.000 0.440 78 T N -4.849 109.609 114.554 -0.160 0.000 3.086 78 T HA 0.097 4.447 4.350 0.000 0.000 0.250 78 T C 0.603 175.237 174.700 -0.110 0.000 1.074 78 T CA -0.275 61.759 62.100 -0.110 0.000 0.988 78 T CB 0.034 68.863 68.868 -0.064 0.000 0.988 78 T HN 0.332 nan 8.240 nan 0.000 0.530 79 E N 0.579 120.685 120.200 -0.157 0.000 2.389 79 E HA -0.167 4.183 4.350 0.000 0.000 0.243 79 E C 0.168 176.746 176.600 -0.036 0.000 1.154 79 E CA 0.037 56.370 56.400 -0.112 0.000 0.723 79 E CB -1.980 27.655 29.700 -0.107 0.000 1.261 79 E HN 0.842 nan 8.360 nan 0.000 0.390 80 A N 1.371 124.182 122.820 -0.016 0.000 2.440 80 A HA 0.235 4.555 4.320 0.000 0.000 0.251 80 A C 0.406 178.023 177.584 0.055 0.000 1.089 80 A CA 0.022 52.068 52.037 0.016 0.000 0.779 80 A CB 0.534 19.544 19.000 0.018 0.000 1.022 80 A HN 0.225 nan 8.150 nan 0.000 0.492 81 K N 2.331 122.762 120.400 0.052 0.000 2.383 81 K HA 0.343 4.663 4.320 0.000 0.000 0.286 81 K C -0.692 175.956 176.600 0.081 0.000 1.051 81 K CA -0.193 56.138 56.287 0.073 0.000 0.974 81 K CB 0.344 32.870 32.500 0.044 0.000 0.968 81 K HN 0.453 nan 8.250 nan 0.000 0.475 82 V N 4.964 124.957 119.914 0.132 0.000 2.488 82 V HA 0.003 4.123 4.120 0.000 0.000 0.277 82 V C 1.335 177.433 176.094 0.008 0.000 1.046 82 V CA -0.029 62.333 62.300 0.102 0.000 0.986 82 V CB 1.140 33.102 31.823 0.231 0.000 0.989 82 V HN 0.949 nan 8.190 nan 0.000 0.475 83 E N 4.629 124.824 120.200 -0.010 0.000 2.022 83 E HA 0.050 4.400 4.350 0.000 0.000 0.190 83 E C 0.370 176.930 176.600 -0.067 0.000 0.973 83 E CA 0.758 57.139 56.400 -0.033 0.000 0.816 83 E CB 0.392 30.078 29.700 -0.023 0.000 0.781 83 E HN 0.642 nan 8.360 nan 0.000 0.456 84 K N -0.045 120.314 120.400 -0.068 0.000 2.435 84 K HA 0.514 4.834 4.320 0.000 0.000 0.251 84 K C -1.253 175.277 176.600 -0.116 0.000 0.954 84 K CA -0.590 55.646 56.287 -0.086 0.000 0.820 84 K CB 2.262 34.722 32.500 -0.067 0.000 1.292 84 K HN 0.039 nan 8.250 nan 0.000 0.436 85 L N 1.310 122.443 121.223 -0.150 0.000 2.381 85 L HA 0.434 4.775 4.340 0.000 0.000 0.274 85 L C -0.818 175.942 176.870 -0.183 0.000 0.988 85 L CA -0.978 53.723 54.840 -0.231 0.000 0.824 85 L CB 1.929 43.691 42.059 -0.495 0.000 1.263 85 L HN 0.667 nan 8.230 nan 0.000 0.410 86 c N 5.345 123.820 118.600 -0.207 0.000 2.303 86 c HA 0.724 5.294 4.570 0.000 0.000 0.341 86 c C 0.193 174.096 174.090 -0.311 0.000 1.244 86 c CA -0.442 55.748 56.329 -0.233 0.000 1.765 86 c CB -0.291 42.060 42.510 -0.265 0.000 2.379 86 c HN 0.603 nan 8.230 nan 0.000 0.530 87 V N 4.902 124.682 119.914 -0.222 0.000 2.876 87 V HA 0.679 4.799 4.120 0.000 0.000 0.312 87 V C -0.768 175.262 176.094 -0.106 0.000 1.085 87 V CA -0.908 61.310 62.300 -0.136 0.000 0.945 87 V CB 1.619 33.489 31.823 0.079 0.000 1.017 87 V HN 0.903 nan 8.190 nan 0.000 0.428 88 W N 3.646 124.989 121.300 0.071 0.000 2.311 88 W HA 0.326 4.986 4.660 0.000 0.000 0.310 88 W C 0.614 177.203 176.519 0.117 0.000 1.274 88 W CA -0.010 57.383 57.345 0.080 0.000 1.215 88 W CB 1.333 30.823 29.460 0.049 0.000 1.227 88 W HN 1.036 nan 8.180 nan 0.000 0.523 89 N N 1.091 119.987 118.700 0.327 0.000 2.270 89 N HA -0.141 4.599 4.740 0.000 0.000 0.198 89 N C 0.291 175.919 175.510 0.196 0.000 1.117 89 N CA 0.087 53.286 53.050 0.248 0.000 0.845 89 N CB -0.410 38.203 38.487 0.210 0.000 0.980 89 N HN 0.235 nan 8.380 nan 0.000 0.486 90 N N 0.373 119.196 118.700 0.205 0.000 2.327 90 N HA 0.070 4.810 4.740 0.000 0.000 0.231 90 N C -0.701 174.863 175.510 0.090 0.000 1.130 90 N CA -0.077 53.048 53.050 0.125 0.000 0.845 90 N CB 0.270 38.818 38.487 0.101 0.000 1.073 90 N HN 0.004 nan 8.380 nan 0.000 0.496 91 K N -0.259 120.210 120.400 0.114 0.000 2.502 91 K HA 0.410 4.730 4.320 0.000 0.000 0.257 91 K C -1.113 175.538 176.600 0.083 0.000 0.938 91 K CA -0.355 55.982 56.287 0.083 0.000 0.819 91 K CB 2.003 34.559 32.500 0.094 0.000 1.333 91 K HN -0.055 nan 8.250 nan 0.000 0.434 92 T N 3.106 117.689 114.554 0.048 0.000 2.809 92 T HA 0.428 4.778 4.350 0.000 0.000 0.284 92 T C -2.359 172.349 174.700 0.013 0.000 0.992 92 T CA -1.338 60.779 62.100 0.028 0.000 0.957 92 T CB 1.465 70.341 68.868 0.014 0.000 0.942 92 T HN 0.239 nan 8.240 nan 0.000 0.439 93 P HA 0.246 nan 4.420 nan 0.000 0.272 93 P C -0.036 177.310 177.300 0.076 0.000 1.230 93 P CA -0.701 62.395 63.100 -0.006 0.000 0.788 93 P CB 0.453 32.131 31.700 -0.037 0.000 0.949 94 N N -0.082 118.686 118.700 0.113 0.000 2.345 94 N HA 0.046 4.786 4.740 0.000 0.000 0.243 94 N C 0.067 175.773 175.510 0.327 0.000 1.246 94 N CA 0.391 53.597 53.050 0.260 0.000 0.863 94 N CB -0.083 38.623 38.487 0.365 0.000 1.096 94 N HN 0.264 nan 8.380 nan 0.000 0.446 95 S N 1.230 117.128 115.700 0.330 0.000 2.442 95 S HA 0.459 4.929 4.470 0.000 0.000 0.297 95 S C 0.055 174.842 174.600 0.312 0.000 1.131 95 S CA -0.850 57.548 58.200 0.329 0.000 1.092 95 S CB 0.108 63.523 63.200 0.358 0.000 0.998 95 S HN 0.346 nan 8.310 nan 0.000 0.478 96 I N 4.847 125.526 120.570 0.181 0.000 2.517 96 I HA 0.190 4.360 4.170 0.000 0.000 0.285 96 I C 1.192 177.302 176.117 -0.012 0.000 1.106 96 I CA -0.226 61.076 61.300 0.004 0.000 1.402 96 I CB 1.033 39.020 38.000 -0.022 0.000 1.399 96 I HN 0.847 nan 8.210 nan 0.000 0.535 97 A N 5.491 128.115 122.820 -0.328 0.000 1.973 97 A HA 0.680 5.000 4.320 0.000 0.000 0.210 97 A C 0.891 178.292 177.584 -0.306 0.000 1.200 97 A CA 0.771 52.483 52.037 -0.542 0.000 0.707 97 A CB 0.249 18.403 19.000 -1.410 0.000 0.862 97 A HN 0.748 nan 8.150 nan 0.000 0.461 98 A N -1.132 121.530 122.820 -0.263 0.000 2.606 98 A HA 0.699 5.019 4.320 0.000 0.000 0.293 98 A C -1.265 176.237 177.584 -0.136 0.000 1.082 98 A CA -0.284 51.654 52.037 -0.164 0.000 0.685 98 A CB 0.778 19.684 19.000 -0.156 0.000 1.284 98 A HN 0.651 nan 8.150 nan 0.000 0.408 99 I N 0.878 121.398 120.570 -0.084 0.000 2.730 99 I HA 0.694 4.864 4.170 0.000 0.000 0.298 99 I C -0.305 175.787 176.117 -0.042 0.000 1.089 99 I CA -0.343 60.919 61.300 -0.063 0.000 1.041 99 I CB 2.292 40.278 38.000 -0.023 0.000 1.235 99 I HN 0.900 nan 8.210 nan 0.000 0.423 100 S N 7.097 122.774 115.700 -0.038 0.000 2.536 100 S HA 0.767 5.237 4.470 0.000 0.000 0.298 100 S C -0.873 173.722 174.600 -0.008 0.000 1.083 100 S CA -0.859 57.327 58.200 -0.024 0.000 0.995 100 S CB 1.969 65.150 63.200 -0.031 0.000 1.058 100 S HN 0.627 nan 8.310 nan 0.000 0.488 101 M N 2.135 121.734 119.600 -0.000 0.000 2.393 101 M HA 0.761 5.241 4.480 0.000 0.000 0.299 101 M C -0.419 175.883 176.300 0.003 0.000 1.103 101 M CA -0.514 54.792 55.300 0.009 0.000 0.910 101 M CB 2.350 34.962 32.600 0.020 0.000 1.659 101 M HN 1.029 nan 8.290 nan 0.000 0.445 102 A N 0.000 122.822 122.820 0.004 0.000 2.254 102 A HA 0.000 4.320 4.320 0.000 0.000 0.244 102 A CA 0.000 52.037 52.037 0.000 0.000 0.836 102 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 102 A HN 0.000 nan 8.150 nan 0.000 0.486