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 1fd7_1_N 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 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 P HA 0.301 nan 4.420 nan 0.000 0.270 2 P C 0.086 177.391 177.300 0.009 0.000 1.223 2 P CA 0.262 63.370 63.100 0.012 0.000 0.785 2 P CB 0.445 32.159 31.700 0.023 0.000 0.923 3 Q N -0.674 119.129 119.800 0.004 0.000 2.245 3 Q HA 0.118 4.458 4.340 -0.000 0.000 0.236 3 Q C 0.201 176.200 176.000 -0.002 0.000 0.842 3 Q CA 0.513 56.317 55.803 0.001 0.000 0.945 3 Q CB 0.663 29.400 28.738 -0.001 0.000 1.122 3 Q HN 0.694 nan 8.270 nan 0.000 0.506 4 T N -3.080 111.472 114.554 -0.003 0.000 2.896 4 T HA 0.425 4.775 4.350 -0.000 0.000 0.297 4 T C 0.673 175.367 174.700 -0.010 0.000 1.108 4 T CA -0.790 61.305 62.100 -0.009 0.000 1.004 4 T CB 1.474 70.335 68.868 -0.012 0.000 1.159 4 T HN 0.054 nan 8.240 nan 0.000 0.499 5 I N 0.618 121.176 120.570 -0.020 0.000 2.394 5 I HA -0.118 4.052 4.170 -0.000 0.000 0.251 5 I C 2.104 178.202 176.117 -0.031 0.000 1.136 5 I CA 1.423 62.705 61.300 -0.030 0.000 1.425 5 I CB -0.209 37.763 38.000 -0.046 0.000 1.079 5 I HN 0.836 nan 8.210 nan 0.000 0.425 6 T N 0.362 114.898 114.554 -0.030 0.000 2.788 6 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 6 T C 1.703 176.394 174.700 -0.016 0.000 1.044 6 T CA 1.769 63.852 62.100 -0.030 0.000 1.139 6 T CB -0.206 68.643 68.868 -0.031 0.000 0.867 6 T HN 0.520 nan 8.240 nan 0.000 0.454 7 E N 0.557 120.752 120.200 -0.008 0.000 2.072 7 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 7 E C 2.220 178.829 176.600 0.015 0.000 0.982 7 E CA 0.605 57.004 56.400 -0.001 0.000 0.803 7 E CB -0.176 29.523 29.700 -0.002 0.000 0.755 7 E HN 0.439 nan 8.360 nan 0.000 0.453 8 L N 0.417 121.656 121.223 0.027 0.000 2.027 8 L HA -0.174 4.166 4.340 -0.000 0.000 0.206 8 L C 2.622 179.575 176.870 0.138 0.000 1.074 8 L CA 1.471 56.358 54.840 0.078 0.000 0.745 8 L CB -0.397 41.700 42.059 0.064 0.000 0.898 8 L HN 0.360 nan 8.230 nan 0.000 0.433 9 c N -0.480 118.155 118.600 0.057 0.000 2.413 9 c HA -0.156 4.414 4.570 -0.000 0.000 0.277 9 c C 3.000 177.144 174.090 0.089 0.000 1.265 9 c CA 1.459 57.812 56.329 0.039 0.000 1.752 9 c CB -0.874 41.604 42.510 -0.054 0.000 1.998 9 c HN 0.662 nan 8.230 nan 0.000 0.489 10 S N 0.196 115.922 115.700 0.043 0.000 2.500 10 S HA -0.137 4.333 4.470 -0.000 0.000 0.239 10 S C 1.503 176.105 174.600 0.004 0.000 0.989 10 S CA 1.036 59.249 58.200 0.022 0.000 0.951 10 S CB -0.426 62.774 63.200 -0.001 0.000 0.759 10 S HN 0.726 nan 8.310 nan 0.000 0.523 11 E N -0.550 119.639 120.200 -0.019 0.000 2.358 11 E HA 0.008 4.358 4.350 -0.000 0.000 0.195 11 E C -0.516 175.861 176.600 -0.373 0.000 1.010 11 E CA 0.499 56.769 56.400 -0.216 0.000 0.856 11 E CB 0.167 29.655 29.700 -0.353 0.000 0.795 11 E HN 0.542 nan 8.360 nan 0.000 0.504 12 Y N 0.228 120.550 120.300 0.037 0.000 2.457 12 Y HA 0.344 4.894 4.550 -0.000 0.000 0.333 12 Y C 0.644 176.609 175.900 0.108 0.000 1.119 12 Y CA -0.948 57.214 58.100 0.103 0.000 1.143 12 Y CB 0.994 39.535 38.460 0.135 0.000 1.230 12 Y HN -0.299 nan 8.280 nan 0.000 0.469 13 R N 1.513 122.191 120.500 0.297 0.000 2.615 13 R HA 0.153 4.493 4.340 -0.000 0.000 0.270 13 R C -0.107 176.369 176.300 0.294 0.000 1.081 13 R CA -0.235 55.996 56.100 0.218 0.000 1.154 13 R CB 0.219 30.616 30.300 0.161 0.000 1.063 13 R HN 0.827 nan 8.270 nan 0.000 0.519 14 N N 0.071 118.899 118.700 0.213 0.000 2.735 14 N HA -0.169 4.571 4.740 -0.000 0.000 0.248 14 N C -0.776 174.880 175.510 0.243 0.000 1.083 14 N CA 1.650 54.838 53.050 0.231 0.000 0.703 14 N CB -1.357 37.291 38.487 0.268 0.000 1.005 14 N HN 0.803 nan 8.380 nan 0.000 0.550 15 T N -2.431 112.197 114.554 0.124 0.000 2.916 15 T HA 0.711 5.061 4.350 -0.000 0.000 0.292 15 T C -0.243 174.457 174.700 -0.000 0.000 1.064 15 T CA -0.803 61.294 62.100 -0.005 0.000 1.011 15 T CB 3.155 71.931 68.868 -0.153 0.000 1.152 15 T HN 0.310 nan 8.240 nan 0.000 0.510 16 Q N 0.689 120.475 119.800 -0.025 0.000 2.522 16 Q HA 0.558 4.899 4.340 -0.000 0.000 0.285 16 Q C -1.677 174.280 176.000 -0.072 0.000 0.982 16 Q CA -1.226 54.545 55.803 -0.054 0.000 0.805 16 Q CB 1.533 30.226 28.738 -0.076 0.000 1.457 16 Q HN 0.562 nan 8.270 nan 0.000 0.394 17 I N 1.998 122.496 120.570 -0.120 0.000 2.396 17 I HA 0.330 4.500 4.170 -0.000 0.000 0.292 17 I C -0.888 175.117 176.117 -0.186 0.000 0.999 17 I CA -0.547 60.688 61.300 -0.108 0.000 1.310 17 I CB 0.569 38.511 38.000 -0.097 0.000 1.404 17 I HN 0.653 nan 8.210 nan 0.000 0.496 18 Y N 3.484 123.726 120.300 -0.096 0.000 2.335 18 Y HA 0.276 4.826 4.550 -0.000 0.000 0.338 18 Y C 0.572 176.399 175.900 -0.120 0.000 0.977 18 Y CA -0.453 57.606 58.100 -0.070 0.000 1.114 18 Y CB 1.778 40.214 38.460 -0.040 0.000 1.182 18 Y HN 0.397 nan 8.280 nan 0.000 0.463 19 T N 5.528 120.094 114.554 0.020 0.000 2.738 19 T HA 0.261 4.611 4.350 -0.000 0.000 0.298 19 T C 0.987 175.654 174.700 -0.055 0.000 0.962 19 T CA -0.338 61.741 62.100 -0.036 0.000 0.972 19 T CB 0.502 69.345 68.868 -0.042 0.000 0.928 19 T HN 0.449 nan 8.240 nan 0.000 0.474 20 I N 2.373 122.858 120.570 -0.142 0.000 2.512 20 I HA 0.098 4.268 4.170 -0.000 0.000 0.247 20 I C 1.602 177.613 176.117 -0.177 0.000 1.094 20 I CA 0.590 61.727 61.300 -0.270 0.000 1.427 20 I CB -1.159 36.505 38.000 -0.562 0.000 1.149 20 I HN 0.835 nan 8.210 nan 0.000 0.438 21 N N 2.338 120.964 118.700 -0.123 0.000 2.714 21 N HA -0.214 4.526 4.740 -0.000 0.000 0.252 21 N C -0.746 174.737 175.510 -0.046 0.000 1.014 21 N CA 0.510 53.521 53.050 -0.064 0.000 0.735 21 N CB -0.447 38.015 38.487 -0.042 0.000 0.924 21 N HN 0.439 nan 8.380 nan 0.000 0.540 22 D N -0.181 120.192 120.400 -0.045 0.000 2.648 22 D HA 0.214 4.854 4.640 -0.000 0.000 0.244 22 D C -0.932 175.451 176.300 0.138 0.000 1.244 22 D CA -0.547 53.475 54.000 0.036 0.000 0.772 22 D CB 1.201 42.034 40.800 0.054 0.000 1.379 22 D HN 0.346 nan 8.370 nan 0.000 0.428 23 K N 1.038 121.538 120.400 0.167 0.000 2.138 23 K HA 0.486 4.806 4.320 -0.000 0.000 0.251 23 K C 0.131 176.951 176.600 0.367 0.000 1.015 23 K CA -0.570 55.835 56.287 0.197 0.000 0.917 23 K CB 0.819 33.370 32.500 0.085 0.000 1.021 23 K HN 0.369 nan 8.250 nan 0.000 0.485 24 I N 2.360 123.115 120.570 0.309 0.000 2.529 24 I HA -0.077 4.093 4.170 -0.000 0.000 0.284 24 I C 1.209 177.446 176.117 0.200 0.000 1.082 24 I CA -0.319 61.085 61.300 0.174 0.000 1.406 24 I CB 0.877 38.996 38.000 0.199 0.000 1.405 24 I HN 0.670 nan 8.210 nan 0.000 0.548 25 L N 5.691 126.951 121.223 0.062 0.000 2.102 25 L HA 0.049 4.389 4.340 -0.000 0.000 0.202 25 L C 0.942 177.915 176.870 0.171 0.000 1.076 25 L CA 1.255 56.171 54.840 0.128 0.000 0.761 25 L CB 0.080 42.178 42.059 0.065 0.000 0.921 25 L HN 0.758 nan 8.230 nan 0.000 0.444 26 S N -2.007 113.691 115.700 -0.004 0.000 2.536 26 S HA 0.462 4.932 4.470 -0.000 0.000 0.287 26 S C -1.172 173.279 174.600 -0.248 0.000 1.101 26 S CA -0.603 57.526 58.200 -0.119 0.000 0.950 26 S CB 1.438 64.573 63.200 -0.107 0.000 1.056 26 S HN 0.176 nan 8.310 nan 0.000 0.481 27 Y N 1.392 121.330 120.300 -0.602 0.000 2.376 27 Y HA 0.670 5.220 4.550 0.000 0.000 0.340 27 Y C -0.985 174.719 175.900 -0.328 0.000 0.965 27 Y CA -0.226 57.564 58.100 -0.517 0.000 1.078 27 Y CB 2.163 40.161 38.460 -0.770 0.000 1.193 27 Y HN 0.834 nan 8.280 nan 0.000 0.452 28 T N 6.480 120.576 114.554 -0.763 0.000 2.879 28 T HA 0.310 4.660 4.350 -0.000 0.000 0.290 28 T C -1.495 172.791 174.700 -0.691 0.000 0.993 28 T CA -0.776 60.995 62.100 -0.548 0.000 0.975 28 T CB 1.354 70.037 68.868 -0.309 0.000 0.981 28 T HN 0.703 nan 8.240 nan 0.000 0.439 29 E N 1.702 121.634 120.200 -0.447 0.000 2.248 29 E HA 0.600 4.950 4.350 -0.000 0.000 0.267 29 E C -1.300 175.219 176.600 -0.134 0.000 0.877 29 E CA -0.613 55.614 56.400 -0.288 0.000 0.759 29 E CB 1.596 31.223 29.700 -0.120 0.000 1.182 29 E HN 0.543 nan 8.360 nan 0.000 0.418 30 S N 3.988 119.628 115.700 -0.100 0.000 2.538 30 S HA 0.385 4.855 4.470 -0.000 0.000 0.288 30 S C 0.042 174.621 174.600 -0.036 0.000 1.108 30 S CA -0.671 57.492 58.200 -0.061 0.000 0.971 30 S CB 0.911 64.072 63.200 -0.066 0.000 1.041 30 S HN 0.646 nan 8.310 nan 0.000 0.483 31 M N 3.344 122.930 119.600 -0.023 0.000 2.484 31 M HA 0.577 5.057 4.480 -0.000 0.000 0.307 31 M C 0.400 176.692 176.300 -0.014 0.000 1.149 31 M CA -0.640 54.651 55.300 -0.014 0.000 0.972 31 M CB 0.290 32.887 32.600 -0.006 0.000 1.400 31 M HN 0.495 nan 8.290 nan 0.000 0.508 32 A N 1.579 124.388 122.820 -0.018 0.000 2.462 32 A HA 0.597 4.917 4.320 -0.000 0.000 0.243 32 A C 0.817 178.393 177.584 -0.014 0.000 1.076 32 A CA 0.028 52.056 52.037 -0.016 0.000 0.773 32 A CB -0.133 18.855 19.000 -0.020 0.000 1.010 32 A HN 0.610 nan 8.150 nan 0.000 0.493 33 G N 0.991 109.785 108.800 -0.011 0.000 2.313 33 G HA2 0.392 4.352 3.960 -0.000 0.000 0.250 33 G HA3 0.392 4.352 3.960 -0.000 0.000 0.250 33 G C 0.550 175.445 174.900 -0.009 0.000 1.281 33 G CA 0.005 45.100 45.100 -0.008 0.000 0.917 33 G HN 0.883 nan 8.290 nan 0.000 0.501 34 K N 0.415 120.810 120.400 -0.007 0.000 3.407 34 K HA -0.144 4.176 4.320 -0.000 0.000 0.312 34 K C 0.762 177.357 176.600 -0.008 0.000 1.302 34 K CA 1.062 57.346 56.287 -0.006 0.000 0.931 34 K CB -0.677 31.820 32.500 -0.006 0.000 1.257 34 K HN 0.636 nan 8.250 nan 0.000 0.454 35 R N 0.602 121.094 120.500 -0.013 0.000 2.668 35 R HA 0.101 4.441 4.340 -0.000 0.000 0.435 35 R C -0.669 175.617 176.300 -0.023 0.000 1.059 35 R CA -0.254 55.835 56.100 -0.018 0.000 1.073 35 R CB 0.525 30.811 30.300 -0.023 0.000 1.401 35 R HN 0.102 nan 8.270 nan 0.000 0.590 36 E N 2.604 122.794 120.200 -0.017 0.000 1.791 36 E HA 0.133 4.483 4.350 -0.000 0.000 0.263 36 E C 0.581 177.167 176.600 -0.023 0.000 1.213 36 E CA 0.228 56.617 56.400 -0.019 0.000 0.991 36 E CB 0.163 29.855 29.700 -0.012 0.000 1.068 36 E HN 0.286 nan 8.360 nan 0.000 0.417 37 M N -1.080 118.497 119.600 -0.039 0.000 2.683 37 M HA 0.675 5.155 4.480 -0.000 0.000 0.274 37 M C -1.407 174.839 176.300 -0.090 0.000 1.272 37 M CA -1.202 54.071 55.300 -0.045 0.000 0.833 37 M CB 1.651 34.230 32.600 -0.035 0.000 1.708 37 M HN -0.027 nan 8.290 nan 0.000 0.463 38 V N 1.816 121.672 119.914 -0.096 0.000 2.680 38 V HA 0.665 4.785 4.120 -0.000 0.000 0.309 38 V C -0.827 175.168 176.094 -0.164 0.000 1.052 38 V CA -0.576 61.606 62.300 -0.197 0.000 0.908 38 V CB 2.257 33.988 31.823 -0.154 0.000 1.001 38 V HN 0.756 nan 8.190 nan 0.000 0.431 39 I N 5.514 125.933 120.570 -0.252 0.000 2.466 39 I HA 0.576 4.746 4.170 -0.000 0.000 0.289 39 I C -0.595 175.395 176.117 -0.212 0.000 1.026 39 I CA -0.511 60.685 61.300 -0.174 0.000 1.078 39 I CB 1.856 39.758 38.000 -0.163 0.000 1.249 39 I HN 0.577 nan 8.210 nan 0.000 0.429 40 I N 2.587 123.081 120.570 -0.127 0.000 2.740 40 I HA 0.845 5.015 4.170 -0.000 0.000 0.303 40 I C -0.325 175.641 176.117 -0.253 0.000 1.044 40 I CA -0.361 60.825 61.300 -0.189 0.000 1.064 40 I CB 2.397 40.311 38.000 -0.143 0.000 1.249 40 I HN 0.567 nan 8.210 nan 0.000 0.433 41 T N 0.356 114.690 114.554 -0.367 0.000 2.906 41 T HA 0.719 5.069 4.350 -0.000 0.000 0.295 41 T C -0.932 173.437 174.700 -0.552 0.000 1.075 41 T CA -0.561 61.339 62.100 -0.333 0.000 1.005 41 T CB 1.750 70.517 68.868 -0.167 0.000 1.136 41 T HN 0.452 nan 8.240 nan 0.000 0.498 42 F N 0.599 120.586 119.950 0.061 0.000 2.579 42 F HA 0.545 5.072 4.527 -0.000 0.000 0.324 42 F C 1.675 177.505 175.800 0.050 0.000 1.058 42 F CA -1.496 56.553 58.000 0.081 0.000 0.944 42 F CB 2.211 41.277 39.000 0.110 0.000 1.245 42 F HN 0.833 nan 8.300 nan 0.000 0.477 43 K N -0.623 119.929 120.400 0.252 0.000 2.360 43 K HA -0.119 4.201 4.320 -0.000 0.000 0.201 43 K C 1.460 178.134 176.600 0.124 0.000 1.046 43 K CA 1.773 58.147 56.287 0.144 0.000 0.945 43 K CB -0.229 32.343 32.500 0.120 0.000 0.750 43 K HN 0.642 nan 8.250 nan 0.000 0.464 44 S N -0.257 115.537 115.700 0.157 0.000 2.423 44 S HA 0.028 4.498 4.470 -0.000 0.000 0.231 44 S C 1.677 176.330 174.600 0.089 0.000 1.014 44 S CA 0.797 59.065 58.200 0.114 0.000 0.965 44 S CB -0.433 62.841 63.200 0.123 0.000 0.785 44 S HN 0.694 nan 8.310 nan 0.000 0.495 45 G N 0.334 109.190 108.800 0.094 0.000 2.184 45 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.206 45 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.206 45 G C -0.258 174.628 174.900 -0.023 0.000 0.995 45 G CA -0.054 45.065 45.100 0.031 0.000 0.651 45 G HN 0.577 nan 8.290 nan 0.000 0.511 46 E N 1.133 121.340 120.200 0.012 0.000 2.414 46 E HA 0.457 4.807 4.350 -0.000 0.000 0.263 46 E C -0.137 176.278 176.600 -0.308 0.000 1.000 46 E CA 0.819 57.107 56.400 -0.187 0.000 0.914 46 E CB 0.572 30.232 29.700 -0.067 0.000 0.948 46 E HN 0.164 nan 8.360 nan 0.000 0.444 47 T N 3.426 117.588 114.554 -0.653 0.000 2.848 47 T HA 0.523 4.873 4.350 -0.000 0.000 0.285 47 T C -1.083 173.154 174.700 -0.772 0.000 0.995 47 T CA -0.609 61.189 62.100 -0.503 0.000 0.970 47 T CB 0.380 69.074 68.868 -0.291 0.000 0.976 47 T HN 0.199 nan 8.240 nan 0.000 0.441 48 F N 1.632 121.550 119.950 -0.054 0.000 2.603 48 F HA 0.597 5.124 4.527 -0.000 0.000 0.317 48 F C 0.161 175.943 175.800 -0.030 0.000 1.066 48 F CA -1.096 56.888 58.000 -0.027 0.000 0.941 48 F CB 2.034 41.044 39.000 0.016 0.000 1.291 48 F HN 0.491 nan 8.300 nan 0.000 0.472 49 Q N -0.041 119.872 119.800 0.189 0.000 2.416 49 Q HA 0.846 5.186 4.340 -0.000 0.000 0.279 49 Q C -1.936 174.139 176.000 0.125 0.000 1.101 49 Q CA -1.179 54.685 55.803 0.101 0.000 0.830 49 Q CB 2.552 31.325 28.738 0.059 0.000 1.402 49 Q HN 0.408 nan 8.270 nan 0.000 0.445 50 V N 1.925 121.884 119.914 0.076 0.000 2.328 50 V HA 0.209 4.329 4.120 -0.000 0.000 0.278 50 V C -0.159 175.974 176.094 0.066 0.000 1.021 50 V CA -0.568 61.781 62.300 0.082 0.000 0.838 50 V CB 0.840 32.692 31.823 0.049 0.000 0.999 50 V HN 0.751 nan 8.190 nan 0.000 0.447 51 E N 2.495 122.761 120.200 0.110 0.000 2.425 51 E HA 0.206 4.556 4.350 -0.000 0.000 0.258 51 E C -0.346 176.299 176.600 0.076 0.000 1.151 51 E CA -0.411 56.051 56.400 0.103 0.000 0.958 51 E CB 0.991 30.786 29.700 0.159 0.000 0.968 51 E HN 0.454 nan 8.360 nan 0.000 0.451 52 V N 3.383 123.336 119.914 0.066 0.000 2.655 52 V HA 0.040 4.160 4.120 -0.000 0.000 0.300 52 V C -2.052 174.105 176.094 0.104 0.000 1.044 52 V CA -1.295 61.033 62.300 0.047 0.000 1.095 52 V CB 0.301 32.142 31.823 0.030 0.000 0.952 52 V HN 0.595 nan 8.190 nan 0.000 0.485 53 P HA 0.276 nan 4.420 nan 0.000 0.263 53 P C 0.271 177.678 177.300 0.178 0.000 1.195 53 P CA 0.670 63.813 63.100 0.071 0.000 0.762 53 P CB 0.520 32.200 31.700 -0.035 0.000 0.799 54 G N 0.769 109.774 108.800 0.341 0.000 2.976 54 G HA2 0.235 4.195 3.960 -0.000 0.000 0.276 54 G HA3 0.235 4.195 3.960 -0.000 0.000 0.276 54 G C 0.722 175.649 174.900 0.044 0.000 1.207 54 G CA -0.315 44.848 45.100 0.105 0.000 0.803 54 G HN 0.207 nan 8.290 nan 0.000 0.572 55 S N 0.500 116.179 115.700 -0.034 0.000 2.442 55 S HA -0.114 4.356 4.470 -0.000 0.000 0.236 55 S C 2.325 176.855 174.600 -0.116 0.000 1.007 55 S CA 1.786 59.952 58.200 -0.056 0.000 0.965 55 S CB -0.104 63.062 63.200 -0.056 0.000 0.773 55 S HN 0.634 nan 8.310 nan 0.000 0.504 56 Q N 1.037 120.692 119.800 -0.241 0.000 2.435 56 Q HA -0.005 4.335 4.340 -0.000 0.000 0.207 56 Q C -0.396 175.365 176.000 -0.397 0.000 0.956 56 Q CA 0.861 56.450 55.803 -0.357 0.000 0.917 56 Q CB -0.527 27.911 28.738 -0.500 0.000 0.997 56 Q HN 0.612 nan 8.270 nan 0.000 0.497 57 H N 1.057 120.080 119.070 -0.079 0.000 2.472 57 H HA 0.518 5.074 4.556 0.000 0.000 0.335 57 H C 0.271 175.586 175.328 -0.022 0.000 1.136 57 H CA -0.843 55.173 56.048 -0.054 0.000 1.264 57 H CB 1.405 31.142 29.762 -0.040 0.000 1.486 57 H HN 0.224 nan 8.280 nan 0.000 0.517 58 I N -1.394 119.254 120.570 0.131 0.000 2.918 58 I HA 0.272 4.442 4.170 -0.000 0.000 0.316 58 I C 0.326 176.488 176.117 0.074 0.000 1.001 58 I CA -0.810 60.538 61.300 0.081 0.000 1.142 58 I CB 1.193 39.235 38.000 0.070 0.000 1.356 58 I HN 0.431 nan 8.210 nan 0.000 0.524 59 D N 1.533 121.963 120.400 0.050 0.000 2.158 59 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 59 D C 2.283 178.604 176.300 0.035 0.000 0.995 59 D CA 2.108 56.131 54.000 0.037 0.000 0.846 59 D CB -0.133 40.684 40.800 0.029 0.000 0.941 59 D HN 0.782 nan 8.370 nan 0.000 0.456 60 S N -0.168 115.558 115.700 0.043 0.000 2.469 60 S HA -0.148 4.322 4.470 -0.000 0.000 0.238 60 S C 1.672 176.297 174.600 0.041 0.000 0.998 60 S CA 0.668 58.893 58.200 0.042 0.000 0.957 60 S CB -0.270 62.960 63.200 0.051 0.000 0.764 60 S HN 0.329 nan 8.310 nan 0.000 0.514 61 Q N 0.549 120.376 119.800 0.046 0.000 2.424 61 Q HA 0.177 4.517 4.340 -0.000 0.000 0.204 61 Q C 1.813 177.792 176.000 -0.035 0.000 0.933 61 Q CA 0.285 56.104 55.803 0.026 0.000 0.929 61 Q CB -0.024 28.753 28.738 0.064 0.000 1.037 61 Q HN 0.577 nan 8.270 nan 0.000 0.511 62 K N 1.225 121.611 120.400 -0.024 0.000 1.991 62 K HA -0.165 4.155 4.320 -0.000 0.000 0.212 62 K C 1.853 178.432 176.600 -0.035 0.000 1.049 62 K CA 1.383 57.644 56.287 -0.043 0.000 0.932 62 K CB 0.046 32.535 32.500 -0.017 0.000 0.717 62 K HN 0.018 nan 8.250 nan 0.000 0.441 63 K N 0.127 120.519 120.400 -0.013 0.000 2.148 63 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 63 K C 2.113 178.708 176.600 -0.007 0.000 1.050 63 K CA 1.038 57.321 56.287 -0.007 0.000 0.942 63 K CB -0.034 32.467 32.500 0.002 0.000 0.724 63 K HN 0.154 nan 8.250 nan 0.000 0.446 64 A N 1.249 124.065 122.820 -0.005 0.000 1.930 64 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 64 A C 2.055 179.632 177.584 -0.011 0.000 1.175 64 A CA 1.081 53.119 52.037 0.001 0.000 0.627 64 A CB -0.444 18.567 19.000 0.017 0.000 0.815 64 A HN 0.148 nan 8.150 nan 0.000 0.443 65 I N -0.230 120.313 120.570 -0.046 0.000 2.179 65 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 65 I C 2.381 178.480 176.117 -0.029 0.000 1.088 65 I CA 1.203 62.464 61.300 -0.065 0.000 1.357 65 I CB -0.283 37.620 38.000 -0.161 0.000 1.051 65 I HN 0.255 nan 8.210 nan 0.000 0.409 66 E N 0.570 120.754 120.200 -0.026 0.000 2.077 66 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 66 E C 2.137 178.743 176.600 0.009 0.000 0.989 66 E CA 1.024 57.421 56.400 -0.005 0.000 0.800 66 E CB -0.453 29.244 29.700 -0.005 0.000 0.746 66 E HN 0.446 nan 8.360 nan 0.000 0.452 67 R N 0.268 120.773 120.500 0.008 0.000 2.081 67 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 67 R C 2.329 178.643 176.300 0.024 0.000 1.131 67 R CA 1.741 57.850 56.100 0.015 0.000 0.960 67 R CB -0.217 30.090 30.300 0.012 0.000 0.856 67 R HN 0.076 nan 8.270 nan 0.000 0.436 68 M N 1.193 120.807 119.600 0.023 0.000 2.159 68 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 68 M C 1.610 177.944 176.300 0.056 0.000 1.063 68 M CA 1.826 57.147 55.300 0.035 0.000 1.110 68 M CB 0.024 32.644 32.600 0.033 0.000 1.374 68 M HN 0.033 nan 8.290 nan 0.000 0.411 69 K N -0.316 120.118 120.400 0.057 0.000 2.097 69 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 69 K C 1.600 178.264 176.600 0.107 0.000 1.050 69 K CA 1.404 57.747 56.287 0.093 0.000 0.938 69 K CB -0.292 32.250 32.500 0.071 0.000 0.718 69 K HN 0.351 nan 8.250 nan 0.000 0.442 70 D N 0.295 120.733 120.400 0.063 0.000 2.097 70 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 70 D C 1.849 178.173 176.300 0.040 0.000 0.989 70 D CA 1.395 55.422 54.000 0.045 0.000 0.827 70 D CB -0.470 40.346 40.800 0.027 0.000 0.966 70 D HN 0.105 nan 8.370 nan 0.000 0.456 71 T N 1.038 115.618 114.554 0.044 0.000 2.788 71 T HA -0.071 4.279 4.350 -0.000 0.000 0.268 71 T C 2.177 176.915 174.700 0.063 0.000 1.044 71 T CA 0.563 62.688 62.100 0.042 0.000 1.139 71 T CB -0.233 68.657 68.868 0.037 0.000 0.867 71 T HN 0.129 nan 8.240 nan 0.000 0.454 72 L N 0.343 121.627 121.223 0.102 0.000 2.093 72 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 72 L C 2.846 179.784 176.870 0.113 0.000 1.085 72 L CA 1.172 56.106 54.840 0.156 0.000 0.755 72 L CB -0.464 41.730 42.059 0.225 0.000 0.904 72 L HN 0.159 nan 8.230 nan 0.000 0.435 73 R N 0.435 120.943 120.500 0.012 0.000 2.066 73 R HA -0.193 4.147 4.340 -0.000 0.000 0.232 73 R C 2.302 178.516 176.300 -0.143 0.000 1.131 73 R CA 1.638 57.548 56.100 -0.316 0.000 0.955 73 R CB -0.223 29.907 30.300 -0.284 0.000 0.851 73 R HN 0.181 nan 8.270 nan 0.000 0.432 74 I N 0.777 121.314 120.570 -0.054 0.000 2.439 74 I HA -0.158 4.012 4.170 -0.000 0.000 0.251 74 I C 1.624 177.730 176.117 -0.018 0.000 1.139 74 I CA 1.616 62.894 61.300 -0.037 0.000 1.438 74 I CB -0.170 37.817 38.000 -0.022 0.000 1.085 74 I HN 0.160 nan 8.210 nan 0.000 0.427 75 T N -0.287 114.277 114.554 0.017 0.000 2.746 75 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 75 T C 1.714 176.432 174.700 0.030 0.000 1.039 75 T CA 1.962 64.084 62.100 0.036 0.000 1.142 75 T CB -0.567 68.347 68.868 0.078 0.000 0.866 75 T HN 0.476 nan 8.240 nan 0.000 0.444 76 Y N 1.926 122.196 120.300 -0.051 0.000 2.097 76 Y HA -0.107 4.443 4.550 0.000 0.000 0.282 76 Y C 2.018 177.876 175.900 -0.070 0.000 1.152 76 Y CA 1.225 59.289 58.100 -0.059 0.000 1.136 76 Y CB -0.631 37.752 38.460 -0.127 0.000 0.975 76 Y HN 0.106 nan 8.280 nan 0.000 0.498 77 L N -0.287 120.819 121.223 -0.195 0.000 2.127 77 L HA -0.211 4.128 4.340 -0.000 0.000 0.211 77 L C 2.227 178.969 176.870 -0.214 0.000 1.089 77 L CA 1.975 56.681 54.840 -0.223 0.000 0.757 77 L CB -0.916 41.096 42.059 -0.079 0.000 0.899 77 L HN 0.445 nan 8.230 nan 0.000 0.434 78 T N -4.791 109.671 114.554 -0.155 0.000 3.086 78 T HA 0.081 4.431 4.350 -0.000 0.000 0.250 78 T C 0.639 175.271 174.700 -0.113 0.000 1.074 78 T CA -0.201 61.834 62.100 -0.109 0.000 0.988 78 T CB 0.025 68.856 68.868 -0.062 0.000 0.988 78 T HN 0.365 nan 8.240 nan 0.000 0.530 79 E N 0.975 121.075 120.200 -0.165 0.000 2.476 79 E HA -0.143 4.207 4.350 -0.000 0.000 0.251 79 E C -0.792 175.783 176.600 -0.043 0.000 1.130 79 E CA 0.377 56.704 56.400 -0.121 0.000 0.736 79 E CB -2.276 27.357 29.700 -0.111 0.000 1.298 79 E HN 0.511 nan 8.360 nan 0.000 0.400 80 T N 1.056 115.596 114.554 -0.024 0.000 2.870 80 T HA 0.141 4.491 4.350 -0.000 0.000 0.300 80 T C 0.412 175.133 174.700 0.035 0.000 0.989 80 T CA -0.123 61.980 62.100 0.004 0.000 1.139 80 T CB 0.724 69.596 68.868 0.007 0.000 0.920 80 T HN 0.056 nan 8.240 nan 0.000 0.537 81 K N 3.453 123.869 120.400 0.027 0.000 2.379 81 K HA 0.243 4.563 4.320 -0.000 0.000 0.284 81 K C 0.012 176.632 176.600 0.033 0.000 1.044 81 K CA 0.009 56.318 56.287 0.036 0.000 0.974 81 K CB 0.148 32.656 32.500 0.014 0.000 0.962 81 K HN 0.495 nan 8.250 nan 0.000 0.474 82 I N 3.031 123.631 120.570 0.050 0.000 2.519 82 I HA -0.002 4.168 4.170 -0.000 0.000 0.287 82 I C 1.070 177.160 176.117 -0.045 0.000 1.047 82 I CA -0.082 61.228 61.300 0.017 0.000 1.381 82 I CB 1.402 39.431 38.000 0.049 0.000 1.417 82 I HN 0.784 nan 8.210 nan 0.000 0.540 83 D N 5.297 125.670 120.400 -0.045 0.000 2.297 83 D HA 0.059 4.699 4.640 -0.000 0.000 0.233 83 D C 0.157 176.408 176.300 -0.082 0.000 1.056 83 D CA 1.401 55.368 54.000 -0.056 0.000 0.938 83 D CB 0.470 41.246 40.800 -0.039 0.000 1.048 83 D HN 0.407 nan 8.370 nan 0.000 0.442 84 K N -0.660 119.693 120.400 -0.079 0.000 2.400 84 K HA 0.621 4.941 4.320 -0.000 0.000 0.246 84 K C -1.104 175.426 176.600 -0.117 0.000 0.995 84 K CA -0.809 55.422 56.287 -0.092 0.000 0.840 84 K CB 2.573 35.030 32.500 -0.072 0.000 1.293 84 K HN 0.058 nan 8.250 nan 0.000 0.445 85 L N 1.043 122.179 121.223 -0.146 0.000 2.385 85 L HA 0.439 4.779 4.340 -0.000 0.000 0.273 85 L C -0.988 175.788 176.870 -0.156 0.000 0.990 85 L CA -1.005 53.712 54.840 -0.206 0.000 0.821 85 L CB 2.015 43.819 42.059 -0.425 0.000 1.279 85 L HN 0.694 nan 8.230 nan 0.000 0.412 86 c N 5.384 123.876 118.600 -0.180 0.000 2.255 86 c HA 0.765 5.335 4.570 -0.000 0.000 0.326 86 c C 0.095 174.021 174.090 -0.274 0.000 1.258 86 c CA -0.437 55.772 56.329 -0.200 0.000 1.676 86 c CB -0.202 42.162 42.510 -0.243 0.000 2.314 86 c HN 0.589 nan 8.230 nan 0.000 0.509 87 V N 4.308 124.115 119.914 -0.178 0.000 3.001 87 V HA 0.711 4.831 4.120 -0.000 0.000 0.314 87 V C -0.722 175.296 176.094 -0.126 0.000 1.099 87 V CA -0.931 61.293 62.300 -0.127 0.000 0.989 87 V CB 1.642 33.536 31.823 0.119 0.000 1.040 87 V HN 0.893 nan 8.190 nan 0.000 0.434 88 W N 3.118 124.470 121.300 0.086 0.000 2.316 88 W HA 0.354 5.014 4.660 0.000 0.000 0.311 88 W C 0.424 177.013 176.519 0.116 0.000 1.217 88 W CA -0.095 57.299 57.345 0.082 0.000 1.199 88 W CB 1.370 30.859 29.460 0.048 0.000 1.202 88 W HN 1.011 nan 8.180 nan 0.000 0.528 89 N N 1.048 119.938 118.700 0.316 0.000 2.235 89 N HA -0.127 4.613 4.740 -0.000 0.000 0.209 89 N C 0.258 175.879 175.510 0.184 0.000 1.122 89 N CA -0.023 53.170 53.050 0.239 0.000 0.845 89 N CB -0.487 38.122 38.487 0.203 0.000 1.004 89 N HN 0.250 nan 8.380 nan 0.000 0.499 90 N N -0.407 118.407 118.700 0.190 0.000 2.276 90 N HA 0.138 4.878 4.740 -0.000 0.000 0.212 90 N C -0.508 175.050 175.510 0.080 0.000 1.127 90 N CA -0.021 53.096 53.050 0.113 0.000 0.834 90 N CB 0.336 38.874 38.487 0.086 0.000 1.014 90 N HN 0.068 nan 8.380 nan 0.000 0.491 91 K N -1.026 119.440 120.400 0.109 0.000 2.444 91 K HA 0.614 4.934 4.320 -0.000 0.000 0.252 91 K C -1.270 175.374 176.600 0.073 0.000 0.993 91 K CA -0.499 55.834 56.287 0.077 0.000 0.847 91 K CB 2.039 34.592 32.500 0.088 0.000 1.340 91 K HN -0.091 nan 8.250 nan 0.000 0.446 92 T N 2.645 117.224 114.554 0.041 0.000 2.937 92 T HA 0.419 4.769 4.350 -0.000 0.000 0.297 92 T C -2.546 172.156 174.700 0.002 0.000 0.991 92 T CA -1.320 60.791 62.100 0.017 0.000 0.990 92 T CB 1.419 70.290 68.868 0.005 0.000 0.991 92 T HN 0.388 nan 8.240 nan 0.000 0.440 93 P HA 0.195 nan 4.420 nan 0.000 0.271 93 P C 0.005 177.331 177.300 0.042 0.000 1.244 93 P CA -0.557 62.523 63.100 -0.033 0.000 0.793 93 P CB 0.401 32.051 31.700 -0.084 0.000 0.984 94 N N -0.568 118.166 118.700 0.057 0.000 2.353 94 N HA 0.071 4.811 4.740 -0.000 0.000 0.248 94 N C 0.003 175.701 175.510 0.313 0.000 1.240 94 N CA 0.269 53.456 53.050 0.228 0.000 0.862 94 N CB 0.170 38.854 38.487 0.330 0.000 1.086 94 N HN 0.293 nan 8.380 nan 0.000 0.453 95 S N 2.606 118.503 115.700 0.329 0.000 2.457 95 S HA 0.318 4.788 4.470 -0.000 0.000 0.289 95 S C 0.011 174.819 174.600 0.348 0.000 1.163 95 S CA -0.843 57.566 58.200 0.347 0.000 1.078 95 S CB 0.254 63.694 63.200 0.400 0.000 0.987 95 S HN 0.315 nan 8.310 nan 0.000 0.482 96 I N 4.731 125.438 120.570 0.228 0.000 2.598 96 I HA 0.132 4.302 4.170 -0.000 0.000 0.284 96 I C 1.205 177.346 176.117 0.039 0.000 1.140 96 I CA -0.124 61.214 61.300 0.064 0.000 1.420 96 I CB 0.964 38.987 38.000 0.040 0.000 1.387 96 I HN 0.851 nan 8.210 nan 0.000 0.553 97 A N 5.410 128.055 122.820 -0.291 0.000 2.013 97 A HA 0.700 5.020 4.320 -0.000 0.000 0.204 97 A C 0.791 178.207 177.584 -0.280 0.000 1.262 97 A CA 0.717 52.434 52.037 -0.534 0.000 0.800 97 A CB 0.300 18.442 19.000 -1.429 0.000 0.909 97 A HN 0.763 nan 8.150 nan 0.000 0.472 98 A N -1.063 121.617 122.820 -0.235 0.000 2.612 98 A HA 0.703 5.023 4.320 -0.000 0.000 0.293 98 A C -1.321 176.194 177.584 -0.115 0.000 1.075 98 A CA -0.261 51.690 52.037 -0.143 0.000 0.680 98 A CB 0.733 19.648 19.000 -0.141 0.000 1.279 98 A HN 0.675 nan 8.150 nan 0.000 0.411 99 I N 0.720 121.247 120.570 -0.071 0.000 2.769 99 I HA 0.732 4.902 4.170 -0.000 0.000 0.298 99 I C -0.308 175.785 176.117 -0.040 0.000 1.128 99 I CA -0.252 61.014 61.300 -0.056 0.000 1.031 99 I CB 2.335 40.322 38.000 -0.022 0.000 1.235 99 I HN 0.974 nan 8.210 nan 0.000 0.423 100 S N 7.216 122.892 115.700 -0.040 0.000 2.599 100 S HA 0.836 5.306 4.470 -0.000 0.000 0.287 100 S C -0.799 173.789 174.600 -0.021 0.000 1.105 100 S CA -0.850 57.333 58.200 -0.029 0.000 0.899 100 S CB 1.998 65.178 63.200 -0.034 0.000 1.100 100 S HN 0.714 nan 8.310 nan 0.000 0.482 101 M N 0.587 120.179 119.600 -0.013 0.000 2.371 101 M HA 0.638 5.118 4.480 -0.000 0.000 0.287 101 M C -1.546 174.749 176.300 -0.009 0.000 1.149 101 M CA -0.690 54.605 55.300 -0.008 0.000 0.929 101 M CB 2.180 34.783 32.600 0.004 0.000 1.683 101 M HN 0.747 nan 8.290 nan 0.000 0.470 102 K N 2.091 122.485 120.400 -0.010 0.000 2.371 102 K HA 0.605 4.925 4.320 -0.000 0.000 0.251 102 K C -1.786 174.810 176.600 -0.008 0.000 0.934 102 K CA -0.422 55.859 56.287 -0.010 0.000 0.798 102 K CB 2.781 35.273 32.500 -0.013 0.000 1.204 102 K HN 0.928 nan 8.250 nan 0.000 0.427 103 N N 0.000 118.696 118.700 -0.007 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 103 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667