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 3da7_1_E DATA FIRST_RESID 3 DATA SEQUENCE GRTWREADIN YTSGFRNSDR ILYSSDWLIY KTTDHYQTFT KIRXXXXXXX DATA SEQUENCE FDGVADYLQT YHKLPDNYIT KSEAQALGWV ASKGNLADVA PGKSIGGDIF DATA SEQUENCE SNREGKLPGK 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.836 174.900 -0.107 0.000 0.946 3 G CA 0.000 45.060 45.100 -0.067 0.000 0.502 4 R N -0.399 120.016 120.500 -0.143 0.000 2.641 4 R HA 0.713 5.053 4.340 -0.000 0.000 0.269 4 R C 0.271 176.408 176.300 -0.272 0.000 1.074 4 R CA 0.194 56.136 56.100 -0.264 0.000 1.133 4 R CB 0.815 30.888 30.300 -0.379 0.000 1.029 4 R HN 0.624 nan 8.270 nan 0.000 0.488 5 T N -0.946 113.387 114.554 -0.369 0.000 2.926 5 T HA 0.614 4.964 4.350 -0.000 0.000 0.289 5 T C -0.985 173.429 174.700 -0.476 0.000 1.054 5 T CA -0.911 61.024 62.100 -0.274 0.000 1.015 5 T CB 1.059 69.828 68.868 -0.165 0.000 1.167 5 T HN 0.692 nan 8.240 nan 0.000 0.526 6 W N -0.387 120.807 121.300 -0.176 0.000 2.950 6 W HA 0.746 5.406 4.660 -0.000 0.000 0.340 6 W C 0.117 176.491 176.519 -0.241 0.000 1.139 6 W CA -0.996 56.229 57.345 -0.200 0.000 1.188 6 W CB 2.193 31.657 29.460 0.007 0.000 1.426 6 W HN 0.655 nan 8.180 nan 0.000 0.531 7 R N 0.953 121.311 120.500 -0.236 0.000 2.888 7 R HA 0.570 4.910 4.340 -0.000 0.000 0.264 7 R C -0.906 175.168 176.300 -0.376 0.000 1.045 7 R CA -1.190 54.689 56.100 -0.369 0.000 0.962 7 R CB 2.664 32.547 30.300 -0.695 0.000 1.210 7 R HN 0.628 nan 8.270 nan 0.000 0.479 8 E N 0.196 120.331 120.200 -0.108 0.000 2.369 8 E HA 0.808 5.158 4.350 -0.000 0.000 0.270 8 E C -1.644 175.058 176.600 0.171 0.000 0.909 8 E CA -1.208 55.205 56.400 0.021 0.000 0.775 8 E CB 2.281 32.006 29.700 0.041 0.000 1.270 8 E HN 0.569 nan 8.360 nan 0.000 0.445 9 A N 1.680 124.613 122.820 0.189 0.000 2.572 9 A HA 0.503 4.823 4.320 -0.000 0.000 0.295 9 A C -1.457 176.243 177.584 0.193 0.000 1.072 9 A CA -0.934 51.203 52.037 0.166 0.000 0.691 9 A CB 1.456 20.408 19.000 -0.080 0.000 1.291 9 A HN 0.639 nan 8.150 nan 0.000 0.404 10 D N 0.670 121.225 120.400 0.258 0.000 2.362 10 D HA 0.507 5.147 4.640 -0.000 0.000 0.242 10 D C -0.192 176.249 176.300 0.234 0.000 1.132 10 D CA 0.480 54.590 54.000 0.184 0.000 0.907 10 D CB 0.731 41.583 40.800 0.086 0.000 1.195 10 D HN 0.271 nan 8.370 nan 0.000 0.429 11 I N 1.971 122.632 120.570 0.153 0.000 2.647 11 I HA 0.189 4.359 4.170 -0.000 0.000 0.295 11 I C 0.080 176.270 176.117 0.121 0.000 1.078 11 I CA -0.562 60.824 61.300 0.144 0.000 1.048 11 I CB 1.666 39.726 38.000 0.100 0.000 1.239 11 I HN 0.377 nan 8.210 nan 0.000 0.421 12 N N 2.915 121.680 118.700 0.108 0.000 2.818 12 N HA -0.280 4.460 4.740 -0.000 0.000 0.250 12 N C -0.563 175.013 175.510 0.110 0.000 1.108 12 N CA 0.589 53.688 53.050 0.082 0.000 0.745 12 N CB -1.727 36.798 38.487 0.063 0.000 1.104 12 N HN 0.615 nan 8.380 nan 0.000 0.557 13 Y N 1.767 122.063 120.300 -0.008 0.000 2.393 13 Y HA 0.346 4.896 4.550 -0.000 0.000 0.338 13 Y C 1.793 177.670 175.900 -0.039 0.000 1.029 13 Y CA 0.701 58.790 58.100 -0.019 0.000 1.239 13 Y CB 0.708 39.147 38.460 -0.036 0.000 1.170 13 Y HN 0.205 nan 8.280 nan 0.000 0.515 14 T N 0.959 115.193 114.554 -0.533 0.000 3.395 14 T HA 0.351 4.701 4.350 -0.000 0.000 0.230 14 T C 0.205 174.420 174.700 -0.809 0.000 0.958 14 T CA 0.703 62.495 62.100 -0.515 0.000 1.377 14 T CB -0.634 68.083 68.868 -0.251 0.000 1.124 14 T HN 0.600 nan 8.240 nan 0.000 0.425 15 S N -0.860 114.469 115.700 -0.619 0.000 2.651 15 S HA 0.776 5.245 4.470 -0.000 0.000 0.279 15 S C 0.506 175.000 174.600 -0.176 0.000 1.148 15 S CA -0.286 57.653 58.200 -0.435 0.000 0.837 15 S CB 1.232 64.306 63.200 -0.210 0.000 1.138 15 S HN 1.751 nan 8.310 nan 0.000 0.478 16 G N 0.499 109.296 108.800 -0.004 0.000 2.475 16 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.223 16 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.223 16 G C -0.843 174.117 174.900 0.101 0.000 1.201 16 G CA -0.454 44.619 45.100 -0.045 0.000 0.962 16 G HN 0.875 nan 8.290 nan 0.000 0.586 17 F N 2.666 122.743 119.950 0.212 0.000 2.518 17 F HA 0.518 5.045 4.527 -0.000 0.000 0.359 17 F C 1.834 177.783 175.800 0.248 0.000 1.118 17 F CA -0.004 58.117 58.000 0.202 0.000 1.287 17 F CB 0.470 39.536 39.000 0.111 0.000 1.132 17 F HN 0.468 nan 8.300 nan 0.000 0.587 18 R N 1.919 122.647 120.500 0.380 0.000 2.811 18 R HA 0.046 4.386 4.340 -0.000 0.000 0.265 18 R C 0.161 176.571 176.300 0.184 0.000 1.026 18 R CA -0.172 56.038 56.100 0.184 0.000 1.142 18 R CB 0.202 30.570 30.300 0.114 0.000 1.027 18 R HN 0.738 nan 8.270 nan 0.000 0.465 19 N N -1.272 117.512 118.700 0.141 0.000 2.725 19 N HA 0.081 4.821 4.740 -0.000 0.000 0.312 19 N C 0.000 175.524 175.510 0.022 0.000 1.295 19 N CA -0.734 52.366 53.050 0.083 0.000 0.914 19 N CB 0.483 39.030 38.487 0.101 0.000 1.177 19 N HN 0.435 nan 8.380 nan 0.000 0.601 20 S N -2.855 112.835 115.700 -0.017 0.000 2.577 20 S HA 0.168 4.638 4.470 -0.000 0.000 0.219 20 S C -0.678 173.888 174.600 -0.057 0.000 0.962 20 S CA -0.455 57.725 58.200 -0.033 0.000 0.921 20 S CB -0.590 62.569 63.200 -0.067 0.000 0.789 20 S HN 0.470 nan 8.310 nan 0.000 0.497 21 D N 2.806 123.187 120.400 -0.032 0.000 2.249 21 D HA 0.476 5.116 4.640 -0.000 0.000 0.246 21 D C 0.167 176.439 176.300 -0.045 0.000 1.114 21 D CA -0.133 53.839 54.000 -0.046 0.000 0.854 21 D CB 0.795 41.598 40.800 0.006 0.000 1.132 21 D HN 0.174 nan 8.370 nan 0.000 0.461 22 R N 1.731 122.172 120.500 -0.098 0.000 2.771 22 R HA 0.608 4.948 4.340 -0.000 0.000 0.274 22 R C -0.816 175.489 176.300 0.009 0.000 0.987 22 R CA -1.017 55.053 56.100 -0.050 0.000 0.908 22 R CB 2.044 32.252 30.300 -0.152 0.000 1.213 22 R HN 0.377 nan 8.270 nan 0.000 0.468 23 I N 1.993 122.607 120.570 0.073 0.000 2.433 23 I HA 0.325 4.494 4.170 -0.000 0.000 0.292 23 I C -1.158 175.060 176.117 0.168 0.000 1.001 23 I CA -0.782 60.594 61.300 0.127 0.000 1.119 23 I CB 1.173 39.251 38.000 0.130 0.000 1.289 23 I HN 0.241 nan 8.210 nan 0.000 0.438 24 L N 8.683 130.012 121.223 0.176 0.000 2.341 24 L HA 0.471 4.811 4.340 -0.000 0.000 0.278 24 L C -1.011 176.138 176.870 0.465 0.000 1.005 24 L CA -0.764 54.144 54.840 0.113 0.000 0.818 24 L CB 0.859 42.739 42.059 -0.298 0.000 1.259 24 L HN 0.572 nan 8.230 nan 0.000 0.418 25 Y N -0.062 120.436 120.300 0.329 0.000 2.442 25 Y HA 0.751 5.301 4.550 -0.000 0.000 0.344 25 Y C 0.136 175.978 175.900 -0.096 0.000 0.976 25 Y CA -1.329 56.897 58.100 0.210 0.000 1.040 25 Y CB 1.247 39.782 38.460 0.125 0.000 1.228 25 Y HN 0.591 nan 8.280 nan 0.000 0.451 26 S N 0.528 115.902 115.700 -0.542 0.000 2.730 26 S HA 0.321 4.791 4.470 -0.000 0.000 0.284 26 S C 0.910 174.911 174.600 -0.998 0.000 1.153 26 S CA -0.158 57.373 58.200 -1.115 0.000 0.995 26 S CB 1.124 63.236 63.200 -1.813 0.000 1.058 26 S HN 0.964 nan 8.310 nan 0.000 0.552 27 S N 0.213 115.395 115.700 -0.863 0.000 2.419 27 S HA -0.133 4.337 4.470 -0.000 0.000 0.233 27 S C 0.827 174.983 174.600 -0.740 0.000 1.016 27 S CA 1.017 58.761 58.200 -0.761 0.000 0.974 27 S CB -0.826 62.106 63.200 -0.446 0.000 0.786 27 S HN 0.887 nan 8.310 nan 0.000 0.492 28 D N -0.811 119.239 120.400 -0.583 0.000 2.358 28 D HA 0.041 4.681 4.640 -0.000 0.000 0.224 28 D C -0.338 175.856 176.300 -0.177 0.000 1.123 28 D CA -0.634 53.186 54.000 -0.301 0.000 0.833 28 D CB -1.239 39.451 40.800 -0.183 0.000 0.946 28 D HN 0.592 nan 8.370 nan 0.000 0.505 29 W N 0.305 121.468 121.300 -0.229 0.000 4.551 29 W HA -0.240 4.420 4.660 -0.000 0.000 0.343 29 W C -0.175 176.316 176.519 -0.047 0.000 1.269 29 W CA -0.343 56.916 57.345 -0.143 0.000 0.799 29 W CB -2.297 27.001 29.460 -0.271 0.000 2.352 29 W HN 0.093 nan 8.180 nan 0.000 1.462 30 L N 1.213 122.441 121.223 0.008 0.000 2.490 30 L HA 0.277 4.617 4.340 -0.000 0.000 0.274 30 L C 0.892 177.951 176.870 0.315 0.000 1.201 30 L CA 0.326 55.249 54.840 0.138 0.000 0.869 30 L CB 0.181 42.323 42.059 0.138 0.000 1.123 30 L HN -0.027 nan 8.230 nan 0.000 0.484 31 I N 3.191 123.956 120.570 0.324 0.000 2.499 31 I HA 0.351 4.520 4.170 -0.000 0.000 0.288 31 I C -1.149 175.095 176.117 0.212 0.000 1.048 31 I CA -0.574 60.933 61.300 0.345 0.000 1.062 31 I CB 1.845 39.975 38.000 0.216 0.000 1.238 31 I HN 0.357 nan 8.210 nan 0.000 0.426 32 Y N 4.368 124.792 120.300 0.207 0.000 2.545 32 Y HA 0.550 5.100 4.550 -0.000 0.000 0.348 32 Y C -0.422 175.551 175.900 0.122 0.000 1.002 32 Y CA -0.927 57.252 58.100 0.132 0.000 1.039 32 Y CB 2.319 40.806 38.460 0.044 0.000 1.271 32 Y HN 0.445 nan 8.280 nan 0.000 0.467 33 K N -0.555 120.002 120.400 0.262 0.000 2.395 33 K HA 0.852 5.172 4.320 -0.000 0.000 0.247 33 K C -1.243 175.430 176.600 0.123 0.000 0.973 33 K CA -0.943 55.438 56.287 0.156 0.000 0.828 33 K CB 2.432 34.974 32.500 0.069 0.000 1.272 33 K HN 0.512 nan 8.250 nan 0.000 0.439 34 T N -0.084 114.447 114.554 -0.039 0.000 2.886 34 T HA 0.321 4.671 4.350 -0.000 0.000 0.292 34 T C -0.143 174.443 174.700 -0.190 0.000 1.012 34 T CA -0.417 61.537 62.100 -0.244 0.000 0.982 34 T CB 1.423 69.915 68.868 -0.627 0.000 1.018 34 T HN 0.803 nan 8.240 nan 0.000 0.451 35 T N -0.172 114.287 114.554 -0.158 0.000 3.091 35 T HA 0.251 4.601 4.350 -0.000 0.000 0.277 35 T C 0.113 174.752 174.700 -0.101 0.000 0.996 35 T CA -0.092 61.947 62.100 -0.102 0.000 0.897 35 T CB -0.047 68.789 68.868 -0.054 0.000 1.109 35 T HN 0.620 nan 8.240 nan 0.000 0.534 36 D N 0.171 120.483 120.400 -0.146 0.000 2.804 36 D HA 0.108 4.748 4.640 -0.000 0.000 0.308 36 D C 0.204 176.471 176.300 -0.055 0.000 1.371 36 D CA -0.672 53.274 54.000 -0.090 0.000 0.823 36 D CB -1.335 39.415 40.800 -0.082 0.000 1.126 36 D HN 0.542 nan 8.370 nan 0.000 0.467 37 H N 0.734 119.632 119.070 -0.286 0.000 2.819 37 H HA -0.279 4.277 4.556 -0.000 0.000 0.323 37 H C -0.583 174.645 175.328 -0.166 0.000 1.243 37 H CA 0.816 56.683 56.048 -0.302 0.000 1.163 37 H CB -1.363 28.360 29.762 -0.066 0.000 1.493 37 H HN 0.421 nan 8.280 nan 0.000 0.434 38 Y N -2.948 117.169 120.300 -0.304 0.000 4.841 38 Y HA -0.403 4.147 4.550 -0.000 0.000 0.242 38 Y C 1.748 177.378 175.900 -0.450 0.000 1.002 38 Y CA 1.331 59.145 58.100 -0.478 0.000 2.011 38 Y CB -1.964 36.459 38.460 -0.062 0.000 1.554 38 Y HN 0.494 nan 8.280 nan 0.000 0.618 39 Q N 0.449 120.111 119.800 -0.231 0.000 2.049 39 Q HA -0.030 4.309 4.340 -0.000 0.000 0.198 39 Q C 1.101 177.004 176.000 -0.162 0.000 0.971 39 Q CA 1.736 57.468 55.803 -0.118 0.000 0.833 39 Q CB 0.160 28.860 28.738 -0.063 0.000 0.896 39 Q HN 0.607 nan 8.270 nan 0.000 0.434 40 T N -2.328 112.044 114.554 -0.304 0.000 2.903 40 T HA 0.630 4.980 4.350 -0.000 0.000 0.299 40 T C -0.904 173.556 174.700 -0.400 0.000 1.093 40 T CA -0.849 61.140 62.100 -0.185 0.000 1.002 40 T CB 1.262 70.098 68.868 -0.053 0.000 1.127 40 T HN -0.023 nan 8.240 nan 0.000 0.488 41 F N 0.222 120.196 119.950 0.039 0.000 2.546 41 F HA 0.665 5.191 4.527 -0.000 0.000 0.320 41 F C 0.569 176.464 175.800 0.157 0.000 1.076 41 F CA -0.785 57.262 58.000 0.080 0.000 0.928 41 F CB 2.777 41.801 39.000 0.040 0.000 1.189 41 F HN 0.579 nan 8.300 nan 0.000 0.465 42 T N 1.920 116.669 114.554 0.325 0.000 2.807 42 T HA 0.268 4.617 4.350 -0.000 0.000 0.279 42 T C -0.608 174.135 174.700 0.073 0.000 0.993 42 T CA -0.897 61.313 62.100 0.184 0.000 0.970 42 T CB 1.466 70.380 68.868 0.076 0.000 0.950 42 T HN 0.458 nan 8.240 nan 0.000 0.441 43 K N 3.015 123.317 120.400 -0.163 0.000 2.270 43 K HA 0.413 4.733 4.320 -0.000 0.000 0.276 43 K C -0.758 175.658 176.600 -0.307 0.000 1.023 43 K CA -0.345 55.546 56.287 -0.659 0.000 0.955 43 K CB 0.403 32.511 32.500 -0.653 0.000 0.975 43 K HN 0.522 nan 8.250 nan 0.000 0.471 44 I N 5.383 125.776 120.570 -0.294 0.000 2.359 44 I HA 0.401 4.571 4.170 -0.000 0.000 0.284 44 I C 0.178 176.229 176.117 -0.111 0.000 1.018 44 I CA -0.437 60.779 61.300 -0.140 0.000 1.173 44 I CB 0.904 38.850 38.000 -0.090 0.000 1.326 44 I HN 0.689 nan 8.210 nan 0.000 0.462 54 D N 3.710 123.671 120.400 -0.732 0.000 2.425 54 D HA 0.382 5.021 4.640 -0.000 0.000 0.240 54 D C 0.873 176.882 176.300 -0.484 0.000 1.080 54 D CA 0.286 54.046 54.000 -0.400 0.000 0.836 54 D CB 2.141 42.816 40.800 -0.208 0.000 1.125 54 D HN 0.790 nan 8.370 nan 0.000 0.525 55 G N 2.295 111.016 108.800 -0.133 0.000 2.408 55 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.217 55 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.217 55 G C 1.465 176.385 174.900 0.035 0.000 1.150 55 G CA 0.521 45.643 45.100 0.037 0.000 0.776 55 G HN 0.468 nan 8.290 nan 0.000 0.542 56 V N 1.201 121.125 119.914 0.016 0.000 2.591 56 V HA 0.023 4.143 4.120 -0.000 0.000 0.249 56 V C 3.199 179.303 176.094 0.016 0.000 1.053 56 V CA 1.531 63.856 62.300 0.043 0.000 1.068 56 V CB -0.385 31.468 31.823 0.049 0.000 0.689 56 V HN 0.450 nan 8.190 nan 0.000 0.462 57 A N 0.534 123.322 122.820 -0.054 0.000 1.877 57 A HA -0.310 4.010 4.320 -0.000 0.000 0.216 57 A C 2.031 179.565 177.584 -0.083 0.000 1.186 57 A CA 2.230 54.229 52.037 -0.064 0.000 0.620 57 A CB -0.737 18.193 19.000 -0.117 0.000 0.822 57 A HN 0.587 nan 8.150 nan 0.000 0.443 58 D N -2.036 118.275 120.400 -0.148 0.000 2.116 58 D HA -0.244 4.396 4.640 -0.000 0.000 0.193 58 D C 1.742 177.963 176.300 -0.131 0.000 0.998 58 D CA 1.793 55.724 54.000 -0.115 0.000 0.836 58 D CB -0.264 40.532 40.800 -0.006 0.000 0.951 58 D HN 0.512 nan 8.370 nan 0.000 0.449 59 Y N 0.572 120.799 120.300 -0.121 0.000 2.145 59 Y HA -0.129 4.421 4.550 -0.000 0.000 0.286 59 Y C 2.055 177.853 175.900 -0.170 0.000 1.145 59 Y CA 1.493 59.550 58.100 -0.071 0.000 1.148 59 Y CB -0.354 38.176 38.460 0.117 0.000 0.981 59 Y HN 0.033 nan 8.280 nan 0.000 0.507 60 L N -0.266 121.009 121.223 0.088 0.000 1.989 60 L HA -0.317 4.023 4.340 -0.000 0.000 0.211 60 L C 2.672 179.437 176.870 -0.176 0.000 1.071 60 L CA 1.648 56.465 54.840 -0.039 0.000 0.749 60 L CB -0.766 41.298 42.059 0.009 0.000 0.890 60 L HN 0.280 nan 8.230 nan 0.000 0.431 61 Q N -0.528 119.212 119.800 -0.100 0.000 2.050 61 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 61 Q C 2.235 178.040 176.000 -0.325 0.000 0.980 61 Q CA 2.256 58.014 55.803 -0.075 0.000 0.840 61 Q CB -0.566 28.140 28.738 -0.054 0.000 0.898 61 Q HN 0.548 nan 8.270 nan 0.000 0.424 62 T N 0.350 114.571 114.554 -0.555 0.000 2.668 62 T HA -0.132 4.218 4.350 -0.000 0.000 0.262 62 T C 1.256 175.372 174.700 -0.974 0.000 1.045 62 T CA 1.520 63.105 62.100 -0.858 0.000 1.152 62 T CB -0.293 67.824 68.868 -1.251 0.000 0.864 62 T HN 0.304 nan 8.240 nan 0.000 0.419 63 Y N -0.408 119.535 120.300 -0.595 0.000 2.458 63 Y HA 0.367 4.917 4.550 -0.000 0.000 0.256 63 Y C 0.599 176.166 175.900 -0.555 0.000 1.159 63 Y CA -1.122 56.617 58.100 -0.602 0.000 1.261 63 Y CB -1.069 36.978 38.460 -0.687 0.000 1.119 63 Y HN 0.423 nan 8.280 nan 0.000 0.524 64 H N 1.011 119.619 119.070 -0.771 0.000 2.626 64 H HA -0.207 4.348 4.556 -0.000 0.000 0.317 64 H C -0.152 174.784 175.328 -0.655 0.000 1.140 64 H CA 0.743 55.910 56.048 -1.468 0.000 1.134 64 H CB -1.252 27.706 29.762 -1.339 0.000 1.486 64 H HN 0.525 nan 8.280 nan 0.000 0.417 65 K N -0.897 119.421 120.400 -0.137 0.000 2.642 65 K HA 0.508 4.827 4.320 -0.000 0.000 0.290 65 K C -1.180 175.560 176.600 0.233 0.000 1.006 65 K CA -1.100 55.303 56.287 0.193 0.000 0.869 65 K CB 1.477 34.095 32.500 0.196 0.000 1.499 65 K HN 0.008 nan 8.250 nan 0.000 0.403 66 L N 1.612 122.923 121.223 0.148 0.000 2.436 66 L HA 0.348 4.688 4.340 -0.000 0.000 0.265 66 L C -1.996 174.891 176.870 0.029 0.000 1.168 66 L CA -1.843 52.986 54.840 -0.018 0.000 0.815 66 L CB 0.714 42.699 42.059 -0.123 0.000 1.109 66 L HN 0.553 nan 8.230 nan 0.000 0.462 67 P HA 0.062 nan 4.420 nan 0.000 0.271 67 P C -0.027 177.249 177.300 -0.040 0.000 1.244 67 P CA 0.081 62.886 63.100 -0.492 0.000 0.793 67 P CB 0.385 31.764 31.700 -0.536 0.000 0.984 68 D N -0.067 120.299 120.400 -0.057 0.000 2.336 68 D HA -0.076 4.564 4.640 -0.000 0.000 0.229 68 D C 0.777 177.085 176.300 0.013 0.000 1.061 68 D CA 0.231 54.242 54.000 0.018 0.000 0.875 68 D CB -1.018 39.788 40.800 0.008 0.000 0.904 68 D HN 0.459 nan 8.370 nan 0.000 0.525 69 N N -1.225 117.474 118.700 -0.002 0.000 2.235 69 N HA 0.120 4.860 4.740 -0.000 0.000 0.209 69 N C -0.905 174.465 175.510 -0.233 0.000 1.122 69 N CA -0.509 52.470 53.050 -0.118 0.000 0.845 69 N CB -0.504 37.869 38.487 -0.190 0.000 1.004 69 N HN 0.453 nan 8.380 nan 0.000 0.499 70 Y N 0.928 121.208 120.300 -0.033 0.000 2.409 70 Y HA 0.562 5.112 4.550 -0.000 0.000 0.339 70 Y C 0.367 176.257 175.900 -0.016 0.000 1.033 70 Y CA -1.193 56.895 58.100 -0.020 0.000 1.094 70 Y CB 1.689 40.150 38.460 0.003 0.000 1.210 70 Y HN -0.005 nan 8.280 nan 0.000 0.456 71 I N -0.583 120.041 120.570 0.090 0.000 2.686 71 I HA 0.588 4.758 4.170 -0.000 0.000 0.295 71 I C -0.173 175.967 176.117 0.038 0.000 1.114 71 I CA -1.144 60.183 61.300 0.045 0.000 1.038 71 I CB 2.090 40.076 38.000 -0.024 0.000 1.238 71 I HN 0.574 nan 8.210 nan 0.000 0.420 72 T N 0.942 115.533 114.554 0.062 0.000 2.795 72 T HA 0.217 4.566 4.350 -0.000 0.000 0.314 72 T C 0.834 175.558 174.700 0.041 0.000 1.069 72 T CA -0.243 61.897 62.100 0.067 0.000 1.071 72 T CB 1.086 70.004 68.868 0.084 0.000 0.988 72 T HN 0.816 nan 8.240 nan 0.000 0.543 73 K N 0.774 121.225 120.400 0.084 0.000 2.032 73 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 73 K C 2.859 179.595 176.600 0.226 0.000 1.048 73 K CA 1.732 58.129 56.287 0.183 0.000 0.927 73 K CB -0.464 32.219 32.500 0.305 0.000 0.712 73 K HN 0.812 nan 8.250 nan 0.000 0.441 74 S N 1.250 117.045 115.700 0.158 0.000 2.359 74 S HA -0.239 4.231 4.470 -0.000 0.000 0.224 74 S C 1.905 176.580 174.600 0.124 0.000 1.035 74 S CA 1.540 59.821 58.200 0.135 0.000 1.018 74 S CB -0.369 62.889 63.200 0.095 0.000 0.876 74 S HN 0.299 nan 8.310 nan 0.000 0.448 75 E N 1.750 122.007 120.200 0.094 0.000 2.077 75 E HA -0.014 4.336 4.350 -0.000 0.000 0.193 75 E C 2.370 179.019 176.600 0.082 0.000 0.989 75 E CA 1.149 57.593 56.400 0.073 0.000 0.800 75 E CB -0.468 29.262 29.700 0.050 0.000 0.746 75 E HN 0.747 nan 8.360 nan 0.000 0.452 76 A N 0.442 123.308 122.820 0.077 0.000 2.121 76 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 76 A C 1.944 179.685 177.584 0.263 0.000 1.154 76 A CA 1.072 53.140 52.037 0.051 0.000 0.679 76 A CB -0.122 18.724 19.000 -0.257 0.000 0.795 76 A HN 0.167 nan 8.150 nan 0.000 0.458 77 Q N -1.672 118.304 119.800 0.294 0.000 2.396 77 Q HA 0.278 4.618 4.340 -0.000 0.000 0.209 77 Q C 1.603 177.711 176.000 0.179 0.000 0.906 77 Q CA 0.546 56.538 55.803 0.316 0.000 0.927 77 Q CB 0.116 29.016 28.738 0.269 0.000 1.069 77 Q HN 0.607 nan 8.270 nan 0.000 0.523 78 A N -0.088 122.816 122.820 0.140 0.000 2.308 78 A HA 0.177 4.497 4.320 -0.000 0.000 0.217 78 A C 1.080 178.716 177.584 0.087 0.000 1.216 78 A CA -0.078 52.017 52.037 0.096 0.000 0.864 78 A CB 0.216 19.262 19.000 0.077 0.000 0.902 78 A HN 0.272 nan 8.150 nan 0.000 0.499 79 L N -0.952 120.335 121.223 0.106 0.000 2.685 79 L HA 0.282 4.621 4.340 -0.000 0.000 0.233 79 L C 1.254 178.192 176.870 0.113 0.000 1.173 79 L CA 0.593 55.489 54.840 0.093 0.000 0.961 79 L CB -0.739 41.366 42.059 0.077 0.000 1.217 79 L HN 0.503 nan 8.230 nan 0.000 0.478 80 G N -0.217 108.659 108.800 0.127 0.000 2.149 80 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.235 80 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.235 80 G C -0.304 174.704 174.900 0.181 0.000 1.018 80 G CA -0.270 44.901 45.100 0.119 0.000 0.728 80 G HN 0.483 nan 8.290 nan 0.000 0.508 81 W N 1.320 122.635 121.300 0.025 0.000 2.446 81 W HA 0.527 5.186 4.660 -0.000 0.000 0.316 81 W C -0.032 176.507 176.519 0.033 0.000 1.376 81 W CA -0.814 56.549 57.345 0.029 0.000 1.300 81 W CB 0.682 30.159 29.460 0.029 0.000 1.351 81 W HN 0.289 nan 8.180 nan 0.000 0.530 82 V N 9.564 129.307 119.914 -0.284 0.000 2.311 82 V HA 0.290 4.410 4.120 -0.000 0.000 0.275 82 V C 1.186 176.870 176.094 -0.684 0.000 1.022 82 V CA -0.025 62.017 62.300 -0.430 0.000 0.830 82 V CB 0.108 31.832 31.823 -0.164 0.000 1.012 82 V HN 0.828 nan 8.190 nan 0.000 0.452 83 A N 4.442 126.581 122.820 -1.136 0.000 1.884 83 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 83 A C 2.232 179.720 177.584 -0.160 0.000 1.197 83 A CA 2.509 54.005 52.037 -0.901 0.000 0.637 83 A CB -0.564 17.930 19.000 -0.844 0.000 0.827 83 A HN 0.996 nan 8.150 nan 0.000 0.450 84 S N -1.058 114.571 115.700 -0.119 0.000 2.603 84 S HA 0.033 4.503 4.470 -0.000 0.000 0.229 84 S C 1.524 176.246 174.600 0.203 0.000 0.972 84 S CA 1.094 59.333 58.200 0.065 0.000 0.935 84 S CB -0.008 63.181 63.200 -0.019 0.000 0.769 84 S HN 0.617 nan 8.310 nan 0.000 0.536 85 K N 1.200 121.652 120.400 0.086 0.000 2.284 85 K HA 0.189 4.509 4.320 -0.000 0.000 0.198 85 K C 1.073 177.669 176.600 -0.006 0.000 1.048 85 K CA 0.631 56.958 56.287 0.067 0.000 0.987 85 K CB -0.314 32.184 32.500 -0.003 0.000 0.800 85 K HN 0.513 nan 8.250 nan 0.000 0.486 86 G N 2.670 111.498 108.800 0.047 0.000 2.212 86 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.255 86 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.255 86 G C -0.109 174.804 174.900 0.021 0.000 1.062 86 G CA 0.498 45.537 45.100 -0.102 0.000 0.815 86 G HN 0.548 nan 8.290 nan 0.000 0.497 87 N N -0.552 118.266 118.700 0.198 0.000 2.204 87 N HA 0.196 4.935 4.740 -0.000 0.000 0.219 87 N C 1.677 177.341 175.510 0.256 0.000 1.151 87 N CA 0.233 53.383 53.050 0.167 0.000 0.867 87 N CB 0.116 38.676 38.487 0.121 0.000 1.043 87 N HN 0.416 nan 8.380 nan 0.000 0.516 88 L N 1.360 122.797 121.223 0.356 0.000 2.042 88 L HA 0.022 4.362 4.340 -0.000 0.000 0.210 88 L C 2.189 179.122 176.870 0.104 0.000 1.076 88 L CA 1.864 56.797 54.840 0.155 0.000 0.749 88 L CB -0.797 41.200 42.059 -0.103 0.000 0.893 88 L HN 0.289 nan 8.230 nan 0.000 0.432 89 A N -1.478 121.415 122.820 0.121 0.000 2.216 89 A HA -0.143 4.177 4.320 -0.000 0.000 0.214 89 A C 1.657 179.253 177.584 0.020 0.000 1.160 89 A CA 1.666 53.723 52.037 0.034 0.000 0.725 89 A CB -0.566 18.413 19.000 -0.034 0.000 0.784 89 A HN 0.556 nan 8.150 nan 0.000 0.472 90 D N -1.072 119.356 120.400 0.047 0.000 2.323 90 D HA 0.015 4.655 4.640 -0.000 0.000 0.218 90 D C 2.051 178.376 176.300 0.042 0.000 0.973 90 D CA 1.496 55.517 54.000 0.036 0.000 0.890 90 D CB -0.123 40.702 40.800 0.041 0.000 1.011 90 D HN 0.407 nan 8.370 nan 0.000 0.499 91 V N -1.864 118.090 119.914 0.066 0.000 3.174 91 V HA 0.522 4.642 4.120 -0.000 0.000 0.254 91 V C 0.824 176.940 176.094 0.037 0.000 1.120 91 V CA 0.495 62.834 62.300 0.065 0.000 1.114 91 V CB -0.256 31.634 31.823 0.111 0.000 0.756 91 V HN 0.081 nan 8.190 nan 0.000 0.467 92 A N 1.071 123.903 122.820 0.019 0.000 2.745 92 A HA 0.786 5.106 4.320 -0.000 0.000 0.301 92 A C -3.131 174.444 177.584 -0.015 0.000 1.188 92 A CA -1.306 50.726 52.037 -0.009 0.000 0.746 92 A CB 0.779 19.756 19.000 -0.038 0.000 1.207 92 A HN 0.280 nan 8.150 nan 0.000 0.432 93 P HA 0.371 nan 4.420 nan 0.000 0.271 93 P C 1.235 178.508 177.300 -0.044 0.000 1.220 93 P CA 1.893 64.976 63.100 -0.028 0.000 0.768 93 P CB 1.203 32.889 31.700 -0.024 0.000 0.848 94 G N 2.421 111.184 108.800 -0.060 0.000 2.267 94 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.257 94 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.257 94 G C 0.171 175.014 174.900 -0.095 0.000 0.998 94 G CA -0.113 44.940 45.100 -0.078 0.000 0.620 94 G HN 0.517 nan 8.290 nan 0.000 0.529 95 K N 0.803 121.155 120.400 -0.080 0.000 2.168 95 K HA 0.611 4.931 4.320 -0.000 0.000 0.258 95 K C -0.148 176.390 176.600 -0.102 0.000 1.010 95 K CA 0.137 56.349 56.287 -0.125 0.000 0.929 95 K CB 1.235 33.669 32.500 -0.110 0.000 0.998 95 K HN 0.185 nan 8.250 nan 0.000 0.479 96 S N 0.865 116.401 115.700 -0.273 0.000 2.599 96 S HA 0.401 4.870 4.470 -0.000 0.000 0.294 96 S C -0.445 173.994 174.600 -0.268 0.000 1.094 96 S CA -0.836 57.205 58.200 -0.264 0.000 0.931 96 S CB 1.060 64.053 63.200 -0.345 0.000 1.093 96 S HN 0.308 nan 8.310 nan 0.000 0.488 97 I N 2.147 122.545 120.570 -0.286 0.000 2.634 97 I HA 0.592 4.761 4.170 -0.000 0.000 0.284 97 I C 0.951 177.160 176.117 0.153 0.000 1.124 97 I CA 0.926 62.128 61.300 -0.163 0.000 1.417 97 I CB 0.250 38.075 38.000 -0.293 0.000 1.396 97 I HN 0.846 nan 8.210 nan 0.000 0.571 98 G N 2.467 111.396 108.800 0.215 0.000 2.355 98 G HA2 0.543 4.503 3.960 -0.000 0.000 0.296 98 G HA3 0.543 4.503 3.960 -0.000 0.000 0.296 98 G C -0.081 174.932 174.900 0.187 0.000 1.507 98 G CA 0.085 45.345 45.100 0.266 0.000 0.823 98 G HN 1.139 nan 8.290 nan 0.000 0.569 99 G N -0.509 108.394 108.800 0.172 0.000 2.179 99 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.220 99 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.220 99 G C -0.067 174.915 174.900 0.135 0.000 0.990 99 G CA 0.490 45.706 45.100 0.192 0.000 0.646 99 G HN 0.827 nan 8.290 nan 0.000 0.517 100 D N 0.494 120.965 120.400 0.119 0.000 2.304 100 D HA 0.400 5.040 4.640 -0.000 0.000 0.247 100 D C 1.302 177.646 176.300 0.072 0.000 1.089 100 D CA -0.244 53.813 54.000 0.096 0.000 0.910 100 D CB 1.051 41.920 40.800 0.115 0.000 1.199 100 D HN 0.298 nan 8.370 nan 0.000 0.426 101 I N 1.660 122.261 120.570 0.051 0.000 2.845 101 I HA -0.149 4.021 4.170 -0.000 0.000 0.296 101 I C 0.249 176.425 176.117 0.097 0.000 1.216 101 I CA 0.626 61.948 61.300 0.037 0.000 1.438 101 I CB 0.100 38.104 38.000 0.007 0.000 1.342 101 I HN 0.184 nan 8.210 nan 0.000 0.577 102 F N 5.772 125.689 119.950 -0.055 0.000 2.427 102 F HA 0.306 4.833 4.527 -0.000 0.000 0.348 102 F C 0.904 176.662 175.800 -0.070 0.000 1.125 102 F CA -0.259 57.699 58.000 -0.069 0.000 0.989 102 F CB 1.477 40.439 39.000 -0.064 0.000 1.165 102 F HN 0.360 nan 8.300 nan 0.000 0.442 103 S N 3.849 119.144 115.700 -0.675 0.000 2.593 103 S HA -0.055 4.415 4.470 -0.000 0.000 0.217 103 S C 0.545 174.748 174.600 -0.661 0.000 0.966 103 S CA 0.407 58.307 58.200 -0.500 0.000 0.914 103 S CB -0.721 62.270 63.200 -0.349 0.000 0.776 103 S HN 0.770 nan 8.310 nan 0.000 0.523 104 N N 1.778 119.680 118.700 -1.330 0.000 2.714 104 N HA -0.204 4.536 4.740 -0.000 0.000 0.253 104 N C 0.532 175.739 175.510 -0.505 0.000 1.024 104 N CA 0.354 52.893 53.050 -0.851 0.000 0.726 104 N CB -1.081 37.091 38.487 -0.525 0.000 0.908 104 N HN 0.471 nan 8.380 nan 0.000 0.542 105 R N 0.013 120.203 120.500 -0.516 0.000 2.148 105 R HA -0.025 4.314 4.340 -0.000 0.000 0.227 105 R C 0.872 177.055 176.300 -0.195 0.000 1.103 105 R CA 1.197 57.111 56.100 -0.310 0.000 0.983 105 R CB 0.024 30.146 30.300 -0.296 0.000 0.874 105 R HN 0.407 nan 8.270 nan 0.000 0.451 106 E N -0.103 120.001 120.200 -0.161 0.000 2.489 106 E HA 0.047 4.397 4.350 -0.000 0.000 0.193 106 E C 0.876 177.422 176.600 -0.090 0.000 1.057 106 E CA 0.483 56.834 56.400 -0.082 0.000 0.866 106 E CB 0.613 30.309 29.700 -0.006 0.000 0.916 106 E HN 0.479 nan 8.360 nan 0.000 0.500 107 G N 2.735 111.444 108.800 -0.150 0.000 2.296 107 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.282 107 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.282 107 G C 0.943 175.750 174.900 -0.154 0.000 1.014 107 G CA 0.954 45.963 45.100 -0.151 0.000 0.812 107 G HN 0.283 nan 8.290 nan 0.000 0.508 108 K N -1.058 119.236 120.400 -0.176 0.000 2.296 108 K HA 0.154 4.474 4.320 -0.000 0.000 0.200 108 K C 1.267 177.648 176.600 -0.366 0.000 1.048 108 K CA 0.444 56.638 56.287 -0.154 0.000 0.966 108 K CB 0.196 32.733 32.500 0.062 0.000 0.754 108 K HN 0.466 nan 8.250 nan 0.000 0.466 109 L N 3.179 124.029 121.223 -0.621 0.000 2.325 109 L HA 0.261 4.600 4.340 -0.000 0.000 0.279 109 L C -2.169 174.503 176.870 -0.330 0.000 1.054 109 L CA -2.433 51.926 54.840 -0.802 0.000 0.804 109 L CB 0.744 41.904 42.059 -1.497 0.000 1.200 109 L HN -0.119 nan 8.230 nan 0.000 0.436 110 P HA 0.183 nan 4.420 nan 0.000 0.267 110 P C -0.206 177.208 177.300 0.190 0.000 1.205 110 P CA 0.166 63.303 63.100 0.062 0.000 0.765 110 P CB 0.951 32.727 31.700 0.127 0.000 0.828 111 G N 1.145 110.010 108.800 0.109 0.000 2.404 111 G HA2 0.311 4.270 3.960 -0.000 0.000 0.230 111 G HA3 0.311 4.270 3.960 -0.000 0.000 0.230 111 G C -1.316 173.615 174.900 0.052 0.000 1.516 111 G CA -0.789 44.375 45.100 0.107 0.000 1.026 111 G HN 0.538 nan 8.290 nan 0.000 0.660 112 K N 0.000 120.410 120.400 0.017 0.000 2.780 112 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 112 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 112 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 112 K HN 0.000 nan 8.250 nan 0.000 0.543