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 1lt4_1_E 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 0.000 177.591 177.584 0.011 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 P HA 0.344 nan 4.420 nan 0.000 0.270 2 P C 0.121 177.426 177.300 0.010 0.000 1.223 2 P CA -0.150 62.958 63.100 0.013 0.000 0.785 2 P CB 0.454 32.169 31.700 0.025 0.000 0.923 3 Q N -0.677 119.125 119.800 0.005 0.000 2.280 3 Q HA 0.130 4.470 4.340 0.000 0.000 0.228 3 Q C 0.271 176.271 176.000 -0.001 0.000 0.857 3 Q CA 0.436 56.241 55.803 0.002 0.000 0.939 3 Q CB 0.581 29.319 28.738 -0.000 0.000 1.114 3 Q HN 0.674 nan 8.270 nan 0.000 0.514 4 T N -3.327 111.226 114.554 -0.002 0.000 2.841 4 T HA 0.430 4.780 4.350 0.000 0.000 0.296 4 T C 0.641 175.336 174.700 -0.008 0.000 1.166 4 T CA -0.804 61.292 62.100 -0.007 0.000 1.007 4 T CB 1.267 70.129 68.868 -0.010 0.000 1.253 4 T HN 0.027 nan 8.240 nan 0.000 0.511 5 I N 0.526 121.086 120.570 -0.018 0.000 2.394 5 I HA -0.127 4.043 4.170 0.000 0.000 0.251 5 I C 2.143 178.243 176.117 -0.027 0.000 1.136 5 I CA 1.466 62.749 61.300 -0.028 0.000 1.425 5 I CB -0.189 37.785 38.000 -0.043 0.000 1.079 5 I HN 0.854 nan 8.210 nan 0.000 0.425 6 T N 0.148 114.688 114.554 -0.025 0.000 2.737 6 T HA -0.241 4.109 4.350 0.000 0.000 0.265 6 T C 1.703 176.397 174.700 -0.011 0.000 1.038 6 T CA 1.716 63.802 62.100 -0.024 0.000 1.144 6 T CB -0.210 68.643 68.868 -0.024 0.000 0.866 6 T HN 0.461 nan 8.240 nan 0.000 0.434 7 E N 0.432 120.628 120.200 -0.006 0.000 2.051 7 E HA -0.150 4.200 4.350 0.000 0.000 0.192 7 E C 2.154 178.763 176.600 0.015 0.000 0.991 7 E CA 0.922 57.322 56.400 -0.000 0.000 0.799 7 E CB -0.163 29.536 29.700 -0.001 0.000 0.748 7 E HN 0.261 nan 8.360 nan 0.000 0.449 8 L N 0.740 121.981 121.223 0.030 0.000 2.056 8 L HA -0.128 4.212 4.340 0.000 0.000 0.207 8 L C 2.343 179.297 176.870 0.141 0.000 1.078 8 L CA 1.684 56.573 54.840 0.082 0.000 0.749 8 L CB -1.103 40.997 42.059 0.069 0.000 0.901 8 L HN 0.337 nan 8.230 nan 0.000 0.433 9 c N -0.043 118.592 118.600 0.058 0.000 2.429 9 c HA -0.138 4.432 4.570 0.000 0.000 0.277 9 c C 3.205 177.349 174.090 0.090 0.000 1.262 9 c CA 1.369 57.721 56.329 0.038 0.000 1.733 9 c CB -1.184 41.300 42.510 -0.045 0.000 2.010 9 c HN 0.831 nan 8.230 nan 0.000 0.483 10 S N -0.133 115.593 115.700 0.044 0.000 2.547 10 S HA -0.066 4.404 4.470 0.000 0.000 0.235 10 S C 1.271 175.872 174.600 0.001 0.000 0.980 10 S CA 1.195 59.408 58.200 0.022 0.000 0.941 10 S CB -0.742 62.457 63.200 -0.001 0.000 0.763 10 S HN 0.795 nan 8.310 nan 0.000 0.532 11 E N -0.310 119.877 120.200 -0.020 0.000 2.489 11 E HA 0.135 4.485 4.350 0.000 0.000 0.193 11 E C -0.761 175.588 176.600 -0.418 0.000 1.057 11 E CA 0.162 56.427 56.400 -0.225 0.000 0.866 11 E CB 0.130 29.631 29.700 -0.332 0.000 0.916 11 E HN 0.675 nan 8.360 nan 0.000 0.500 12 Y N -0.126 120.193 120.300 0.031 0.000 2.509 12 Y HA 0.396 4.946 4.550 0.000 0.000 0.341 12 Y C 0.401 176.359 175.900 0.097 0.000 1.038 12 Y CA -1.102 57.052 58.100 0.090 0.000 1.089 12 Y CB 1.183 39.714 38.460 0.119 0.000 1.241 12 Y HN -0.297 nan 8.280 nan 0.000 0.468 13 R N 0.878 121.561 120.500 0.305 0.000 2.410 13 R HA 0.236 4.576 4.340 0.000 0.000 0.288 13 R C -0.374 176.101 176.300 0.293 0.000 1.051 13 R CA -0.208 56.024 56.100 0.221 0.000 1.021 13 R CB 0.221 30.618 30.300 0.162 0.000 1.032 13 R HN 0.924 nan 8.270 nan 0.000 0.481 14 N N -0.283 118.544 118.700 0.210 0.000 2.780 14 N HA -0.193 4.547 4.740 0.000 0.000 0.248 14 N C -1.006 174.658 175.510 0.256 0.000 1.102 14 N CA 1.119 54.309 53.050 0.233 0.000 0.697 14 N CB -0.805 37.840 38.487 0.264 0.000 1.028 14 N HN 0.738 nan 8.380 nan 0.000 0.554 15 T N -2.301 112.331 114.554 0.129 0.000 2.910 15 T HA 0.729 5.079 4.350 0.000 0.000 0.287 15 T C -0.522 174.183 174.700 0.008 0.000 1.050 15 T CA -0.750 61.344 62.100 -0.010 0.000 1.011 15 T CB 2.806 71.581 68.868 -0.155 0.000 1.195 15 T HN 0.328 nan 8.240 nan 0.000 0.540 16 Q N -0.058 119.732 119.800 -0.017 0.000 2.594 16 Q HA 0.509 4.849 4.340 0.000 0.000 0.278 16 Q C -1.957 174.023 176.000 -0.033 0.000 0.961 16 Q CA -1.136 54.648 55.803 -0.032 0.000 0.844 16 Q CB 1.190 29.898 28.738 -0.050 0.000 1.475 16 Q HN 0.578 nan 8.270 nan 0.000 0.389 17 I N 2.326 122.843 120.570 -0.088 0.000 2.365 17 I HA 0.369 4.539 4.170 0.000 0.000 0.291 17 I C -0.910 175.136 176.117 -0.119 0.000 1.004 17 I CA -0.517 60.744 61.300 -0.065 0.000 1.311 17 I CB 0.620 38.578 38.000 -0.070 0.000 1.401 17 I HN 0.667 nan 8.210 nan 0.000 0.491 18 Y N 3.287 123.532 120.300 -0.092 0.000 2.364 18 Y HA 0.288 4.838 4.550 0.000 0.000 0.340 18 Y C 0.492 176.321 175.900 -0.119 0.000 0.975 18 Y CA -0.529 57.526 58.100 -0.076 0.000 1.089 18 Y CB 1.996 40.418 38.460 -0.063 0.000 1.192 18 Y HN 0.385 nan 8.280 nan 0.000 0.454 19 T N 5.514 120.095 114.554 0.046 0.000 2.738 19 T HA 0.293 4.643 4.350 0.000 0.000 0.298 19 T C 0.981 175.658 174.700 -0.038 0.000 0.962 19 T CA -0.250 61.839 62.100 -0.017 0.000 0.972 19 T CB 0.332 69.185 68.868 -0.025 0.000 0.928 19 T HN 0.480 nan 8.240 nan 0.000 0.474 20 I N 2.469 122.964 120.570 -0.125 0.000 2.681 20 I HA 0.109 4.279 4.170 0.000 0.000 0.247 20 I C 1.352 177.389 176.117 -0.133 0.000 1.091 20 I CA 0.480 61.641 61.300 -0.233 0.000 1.442 20 I CB -1.074 36.588 38.000 -0.563 0.000 1.219 20 I HN 0.666 nan 8.210 nan 0.000 0.451 21 N N 2.476 121.119 118.700 -0.095 0.000 2.705 21 N HA -0.230 4.510 4.740 0.000 0.000 0.255 21 N C -0.780 174.730 175.510 -0.001 0.000 1.008 21 N CA 0.788 53.817 53.050 -0.034 0.000 0.742 21 N CB -0.795 37.679 38.487 -0.022 0.000 0.906 21 N HN 0.550 nan 8.380 nan 0.000 0.541 22 D N -0.946 119.471 120.400 0.027 0.000 2.648 22 D HA 0.298 4.938 4.640 0.000 0.000 0.244 22 D C -0.926 175.523 176.300 0.248 0.000 1.244 22 D CA -0.625 53.449 54.000 0.122 0.000 0.772 22 D CB 0.879 41.770 40.800 0.153 0.000 1.379 22 D HN 0.375 nan 8.370 nan 0.000 0.428 23 K N 1.266 121.795 120.400 0.216 0.000 2.138 23 K HA 0.462 4.782 4.320 0.000 0.000 0.251 23 K C 0.098 176.851 176.600 0.255 0.000 1.015 23 K CA -0.592 55.814 56.287 0.198 0.000 0.917 23 K CB 0.801 33.348 32.500 0.078 0.000 1.021 23 K HN 0.390 nan 8.250 nan 0.000 0.485 24 I N 2.868 123.513 120.570 0.126 0.000 2.533 24 I HA -0.095 4.075 4.170 0.000 0.000 0.284 24 I C 1.263 177.389 176.117 0.016 0.000 1.109 24 I CA -0.323 60.894 61.300 -0.139 0.000 1.412 24 I CB 0.686 38.701 38.000 0.026 0.000 1.396 24 I HN 0.678 nan 8.210 nan 0.000 0.543 25 L N 6.239 127.398 121.223 -0.106 0.000 2.049 25 L HA 0.038 4.378 4.340 0.000 0.000 0.203 25 L C 1.025 177.958 176.870 0.105 0.000 1.074 25 L CA 1.365 56.227 54.840 0.036 0.000 0.749 25 L CB 0.008 42.072 42.059 0.009 0.000 0.907 25 L HN 0.761 nan 8.230 nan 0.000 0.439 26 S N -2.091 113.587 115.700 -0.037 0.000 2.570 26 S HA 0.485 4.955 4.470 0.000 0.000 0.286 26 S C -1.180 173.266 174.600 -0.257 0.000 1.099 26 S CA -0.592 57.538 58.200 -0.116 0.000 0.913 26 S CB 1.480 64.622 63.200 -0.098 0.000 1.085 26 S HN 0.204 nan 8.310 nan 0.000 0.480 27 Y N 1.049 120.986 120.300 -0.605 0.000 2.361 27 Y HA 0.637 5.187 4.550 -0.000 0.000 0.337 27 Y C -1.057 174.638 175.900 -0.343 0.000 0.965 27 Y CA -0.211 57.556 58.100 -0.555 0.000 1.091 27 Y CB 2.124 39.999 38.460 -0.975 0.000 1.182 27 Y HN 0.840 nan 8.280 nan 0.000 0.450 28 T N 6.486 120.586 114.554 -0.758 0.000 2.841 28 T HA 0.292 4.642 4.350 0.000 0.000 0.285 28 T C -1.452 172.851 174.700 -0.661 0.000 0.991 28 T CA -0.749 61.028 62.100 -0.538 0.000 0.966 28 T CB 1.276 69.969 68.868 -0.291 0.000 0.962 28 T HN 0.692 nan 8.240 nan 0.000 0.438 29 E N 1.944 121.871 120.200 -0.456 0.000 2.234 29 E HA 0.572 4.922 4.350 0.000 0.000 0.266 29 E C -1.252 175.266 176.600 -0.136 0.000 0.877 29 E CA -0.577 55.646 56.400 -0.296 0.000 0.758 29 E CB 1.433 31.043 29.700 -0.151 0.000 1.170 29 E HN 0.539 nan 8.360 nan 0.000 0.415 30 S N 4.106 119.745 115.700 -0.102 0.000 2.521 30 S HA 0.377 4.847 4.470 0.000 0.000 0.295 30 S C 0.124 174.701 174.600 -0.038 0.000 1.098 30 S CA -0.674 57.489 58.200 -0.063 0.000 0.999 30 S CB 0.968 64.130 63.200 -0.065 0.000 1.034 30 S HN 0.677 nan 8.310 nan 0.000 0.483 31 M N 3.547 123.132 119.600 -0.025 0.000 2.405 31 M HA 0.602 5.082 4.480 0.000 0.000 0.292 31 M C 0.400 176.691 176.300 -0.015 0.000 1.111 31 M CA -0.563 54.728 55.300 -0.015 0.000 0.979 31 M CB 0.300 32.896 32.600 -0.008 0.000 1.426 31 M HN 0.494 nan 8.290 nan 0.000 0.509 32 A N 1.637 124.446 122.820 -0.019 0.000 2.462 32 A HA 0.584 4.904 4.320 0.000 0.000 0.243 32 A C 0.833 178.409 177.584 -0.014 0.000 1.076 32 A CA 0.068 52.095 52.037 -0.016 0.000 0.773 32 A CB -0.238 18.750 19.000 -0.020 0.000 1.010 32 A HN 0.614 nan 8.150 nan 0.000 0.493 33 G N 1.024 109.818 108.800 -0.011 0.000 2.272 33 G HA2 0.376 4.336 3.960 0.000 0.000 0.247 33 G HA3 0.376 4.336 3.960 0.000 0.000 0.247 33 G C 0.552 175.447 174.900 -0.009 0.000 1.272 33 G CA 0.206 45.300 45.100 -0.009 0.000 0.921 33 G HN 0.925 nan 8.290 nan 0.000 0.495 34 K N 0.520 120.915 120.400 -0.007 0.000 3.547 34 K HA -0.147 4.173 4.320 0.000 0.000 0.309 34 K C 0.773 177.368 176.600 -0.008 0.000 1.324 34 K CA 1.206 57.490 56.287 -0.006 0.000 0.988 34 K CB -0.848 31.648 32.500 -0.007 0.000 1.261 34 K HN 0.616 nan 8.250 nan 0.000 0.444 35 R N 0.950 121.442 120.500 -0.012 0.000 2.688 35 R HA 0.126 4.466 4.340 0.000 0.000 0.396 35 R C -0.768 175.519 176.300 -0.022 0.000 1.081 35 R CA -0.234 55.855 56.100 -0.017 0.000 1.093 35 R CB 0.534 30.821 30.300 -0.022 0.000 1.338 35 R HN 0.137 nan 8.270 nan 0.000 0.613 36 E N 2.415 122.605 120.200 -0.017 0.000 1.865 36 E HA 0.203 4.553 4.350 0.000 0.000 0.269 36 E C 0.540 177.127 176.600 -0.023 0.000 1.177 36 E CA 0.184 56.572 56.400 -0.020 0.000 0.932 36 E CB 0.368 30.060 29.700 -0.013 0.000 1.066 36 E HN 0.281 nan 8.360 nan 0.000 0.405 37 M N -1.097 118.480 119.600 -0.037 0.000 2.813 37 M HA 0.680 5.160 4.480 0.000 0.000 0.270 37 M C -1.344 174.906 176.300 -0.083 0.000 1.267 37 M CA -1.234 54.041 55.300 -0.041 0.000 0.822 37 M CB 1.510 34.092 32.600 -0.030 0.000 1.671 37 M HN -0.028 nan 8.290 nan 0.000 0.468 38 V N 1.317 121.177 119.914 -0.090 0.000 2.823 38 V HA 0.694 4.814 4.120 0.000 0.000 0.312 38 V C -0.988 175.019 176.094 -0.145 0.000 1.072 38 V CA -0.546 61.644 62.300 -0.183 0.000 0.937 38 V CB 2.315 34.048 31.823 -0.149 0.000 1.013 38 V HN 0.740 nan 8.190 nan 0.000 0.430 39 I N 5.118 125.555 120.570 -0.221 0.000 2.533 39 I HA 0.611 4.781 4.170 0.000 0.000 0.290 39 I C -0.684 175.329 176.117 -0.173 0.000 1.056 39 I CA -0.534 60.683 61.300 -0.138 0.000 1.057 39 I CB 1.989 39.911 38.000 -0.130 0.000 1.240 39 I HN 0.603 nan 8.210 nan 0.000 0.423 40 I N 2.136 122.660 120.570 -0.076 0.000 2.785 40 I HA 0.876 5.046 4.170 0.000 0.000 0.302 40 I C -0.421 175.625 176.117 -0.119 0.000 1.069 40 I CA -0.395 60.836 61.300 -0.116 0.000 1.045 40 I CB 2.456 40.413 38.000 -0.072 0.000 1.236 40 I HN 0.594 nan 8.210 nan 0.000 0.429 41 T N 0.327 114.734 114.554 -0.247 0.000 2.896 41 T HA 0.719 5.069 4.350 0.000 0.000 0.297 41 T C -1.021 173.436 174.700 -0.405 0.000 1.108 41 T CA -0.545 61.441 62.100 -0.189 0.000 1.004 41 T CB 1.727 70.532 68.868 -0.104 0.000 1.159 41 T HN 0.481 nan 8.240 nan 0.000 0.499 42 F N 0.473 120.464 119.950 0.069 0.000 2.598 42 F HA 0.600 5.127 4.527 0.000 0.000 0.327 42 F C 1.741 177.573 175.800 0.054 0.000 1.057 42 F CA -1.328 56.722 58.000 0.084 0.000 0.957 42 F CB 2.010 41.076 39.000 0.111 0.000 1.278 42 F HN 0.648 nan 8.300 nan 0.000 0.484 43 K N 0.344 120.892 120.400 0.245 0.000 2.152 43 K HA -0.166 4.154 4.320 0.000 0.000 0.206 43 K C 1.921 178.601 176.600 0.133 0.000 1.048 43 K CA 1.826 58.201 56.287 0.146 0.000 0.933 43 K CB -0.180 32.398 32.500 0.132 0.000 0.721 43 K HN 0.766 nan 8.250 nan 0.000 0.447 44 S N -1.054 114.749 115.700 0.173 0.000 2.419 44 S HA -0.082 4.388 4.470 0.000 0.000 0.235 44 S C 1.479 176.137 174.600 0.096 0.000 1.019 44 S CA 1.377 59.651 58.200 0.123 0.000 0.982 44 S CB -0.247 63.028 63.200 0.125 0.000 0.789 44 S HN 0.546 nan 8.310 nan 0.000 0.490 45 G N 0.120 108.982 108.800 0.103 0.000 2.192 45 G HA2 -0.178 3.782 3.960 0.000 0.000 0.193 45 G HA3 -0.178 3.782 3.960 0.000 0.000 0.193 45 G C -0.322 174.583 174.900 0.009 0.000 0.999 45 G CA -0.108 45.021 45.100 0.047 0.000 0.659 45 G HN 0.582 nan 8.290 nan 0.000 0.503 46 E N 1.172 121.396 120.200 0.039 0.000 2.338 46 E HA 0.536 4.886 4.350 0.000 0.000 0.272 46 E C -0.220 176.253 176.600 -0.212 0.000 1.029 46 E CA 0.371 56.691 56.400 -0.133 0.000 0.872 46 E CB 0.982 30.629 29.700 -0.089 0.000 1.015 46 E HN 0.125 nan 8.360 nan 0.000 0.417 47 T N 3.147 117.393 114.554 -0.513 0.000 2.824 47 T HA 0.546 4.896 4.350 0.000 0.000 0.282 47 T C -1.027 173.263 174.700 -0.684 0.000 0.993 47 T CA -0.588 61.275 62.100 -0.395 0.000 0.967 47 T CB 0.387 69.121 68.868 -0.223 0.000 0.960 47 T HN 0.204 nan 8.240 nan 0.000 0.441 48 F N 1.605 121.557 119.950 0.004 0.000 2.588 48 F HA 0.592 5.119 4.527 -0.000 0.000 0.314 48 F C 0.150 175.949 175.800 -0.001 0.000 1.069 48 F CA -1.072 56.932 58.000 0.007 0.000 0.931 48 F CB 2.096 41.119 39.000 0.039 0.000 1.260 48 F HN 0.503 nan 8.300 nan 0.000 0.465 49 Q N -0.029 119.899 119.800 0.213 0.000 2.458 49 Q HA 0.864 5.204 4.340 0.000 0.000 0.282 49 Q C -2.071 174.009 176.000 0.133 0.000 1.106 49 Q CA -1.153 54.719 55.803 0.114 0.000 0.814 49 Q CB 2.573 31.352 28.738 0.068 0.000 1.425 49 Q HN 0.412 nan 8.270 nan 0.000 0.437 50 V N 1.772 121.736 119.914 0.083 0.000 2.357 50 V HA 0.237 4.357 4.120 0.000 0.000 0.284 50 V C -0.279 175.859 176.094 0.072 0.000 1.018 50 V CA -0.625 61.728 62.300 0.089 0.000 0.841 50 V CB 1.145 33.000 31.823 0.053 0.000 0.991 50 V HN 0.768 nan 8.190 nan 0.000 0.437 51 E N 2.464 122.732 120.200 0.114 0.000 2.422 51 E HA 0.183 4.533 4.350 0.000 0.000 0.260 51 E C -0.382 176.264 176.600 0.076 0.000 1.108 51 E CA -0.335 56.132 56.400 0.111 0.000 0.943 51 E CB 1.090 30.901 29.700 0.184 0.000 0.961 51 E HN 0.443 nan 8.360 nan 0.000 0.443 52 V N 4.030 123.983 119.914 0.066 0.000 2.585 52 V HA 0.037 4.157 4.120 0.000 0.000 0.296 52 V C -2.001 174.145 176.094 0.087 0.000 1.035 52 V CA -1.221 61.103 62.300 0.041 0.000 1.084 52 V CB 0.448 32.287 31.823 0.027 0.000 0.953 52 V HN 0.592 nan 8.190 nan 0.000 0.483 53 P HA 0.300 nan 4.420 nan 0.000 0.265 53 P C 0.246 177.646 177.300 0.167 0.000 1.193 53 P CA 0.610 63.742 63.100 0.054 0.000 0.765 53 P CB 0.647 32.322 31.700 -0.042 0.000 0.823 54 G N 0.299 109.297 108.800 0.329 0.000 2.846 54 G HA2 0.338 4.298 3.960 0.000 0.000 0.299 54 G HA3 0.338 4.298 3.960 0.000 0.000 0.299 54 G C 0.675 175.609 174.900 0.057 0.000 1.242 54 G CA -0.044 45.123 45.100 0.111 0.000 0.800 54 G HN 0.328 nan 8.290 nan 0.000 0.538 55 S N -0.363 115.323 115.700 -0.024 0.000 2.489 55 S HA -0.099 4.371 4.470 0.000 0.000 0.228 55 S C 1.821 176.364 174.600 -0.096 0.000 0.995 55 S CA 1.539 59.715 58.200 -0.040 0.000 0.934 55 S CB -0.038 63.138 63.200 -0.040 0.000 0.771 55 S HN 0.669 nan 8.310 nan 0.000 0.522 56 Q N 1.156 120.826 119.800 -0.216 0.000 2.472 56 Q HA 0.029 4.369 4.340 0.000 0.000 0.208 56 Q C -0.539 175.233 176.000 -0.379 0.000 0.958 56 Q CA 0.697 56.302 55.803 -0.330 0.000 0.932 56 Q CB -0.709 27.745 28.738 -0.472 0.000 1.007 56 Q HN 0.756 nan 8.270 nan 0.000 0.508 57 H N 1.346 120.364 119.070 -0.087 0.000 2.476 57 H HA 0.437 4.993 4.556 0.000 0.000 0.328 57 H C 0.138 175.450 175.328 -0.027 0.000 1.073 57 H CA -0.885 55.126 56.048 -0.062 0.000 1.229 57 H CB 1.313 31.046 29.762 -0.049 0.000 1.432 57 H HN 0.244 nan 8.280 nan 0.000 0.477 58 I N -0.637 120.003 120.570 0.116 0.000 2.764 58 I HA 0.178 4.348 4.170 0.000 0.000 0.294 58 I C 0.292 176.453 176.117 0.072 0.000 1.045 58 I CA -0.544 60.802 61.300 0.076 0.000 1.340 58 I CB 1.091 39.132 38.000 0.069 0.000 1.436 58 I HN 0.549 nan 8.210 nan 0.000 0.567 59 D N 1.998 122.428 120.400 0.050 0.000 2.149 59 D HA -0.250 4.390 4.640 0.000 0.000 0.194 59 D C 2.135 178.455 176.300 0.034 0.000 1.001 59 D CA 2.380 56.402 54.000 0.037 0.000 0.849 59 D CB -0.190 40.627 40.800 0.028 0.000 0.939 59 D HN 0.814 nan 8.370 nan 0.000 0.449 60 S N -0.166 115.560 115.700 0.042 0.000 2.474 60 S HA -0.172 4.298 4.470 0.000 0.000 0.235 60 S C 1.754 176.378 174.600 0.040 0.000 0.997 60 S CA 0.614 58.838 58.200 0.040 0.000 0.949 60 S CB -0.223 63.006 63.200 0.048 0.000 0.766 60 S HN 0.297 nan 8.310 nan 0.000 0.517 61 Q N 0.574 120.403 119.800 0.048 0.000 2.311 61 Q HA 0.076 4.416 4.340 0.000 0.000 0.203 61 Q C 1.694 177.679 176.000 -0.024 0.000 0.954 61 Q CA 0.482 56.305 55.803 0.035 0.000 0.885 61 Q CB 0.023 28.808 28.738 0.080 0.000 0.963 61 Q HN 0.364 nan 8.270 nan 0.000 0.471 62 K N 1.457 121.844 120.400 -0.023 0.000 2.032 62 K HA -0.206 4.114 4.320 0.000 0.000 0.209 62 K C 1.892 178.472 176.600 -0.034 0.000 1.048 62 K CA 1.723 57.983 56.287 -0.045 0.000 0.927 62 K CB -0.344 32.144 32.500 -0.020 0.000 0.712 62 K HN 0.368 nan 8.250 nan 0.000 0.441 63 K N 0.293 120.686 120.400 -0.012 0.000 2.211 63 K HA 0.078 4.398 4.320 0.000 0.000 0.203 63 K C 2.113 178.710 176.600 -0.005 0.000 1.050 63 K CA 1.204 57.488 56.287 -0.005 0.000 0.945 63 K CB -0.165 32.337 32.500 0.004 0.000 0.732 63 K HN 0.014 nan 8.250 nan 0.000 0.451 64 A N 1.728 124.545 122.820 -0.004 0.000 1.970 64 A HA 0.050 4.370 4.320 0.000 0.000 0.216 64 A C 2.115 179.694 177.584 -0.009 0.000 1.170 64 A CA 0.729 52.768 52.037 0.003 0.000 0.645 64 A CB -0.466 18.545 19.000 0.018 0.000 0.816 64 A HN 0.280 nan 8.150 nan 0.000 0.447 65 I N -0.174 120.371 120.570 -0.041 0.000 2.226 65 I HA -0.219 3.951 4.170 0.000 0.000 0.245 65 I C 2.404 178.505 176.117 -0.027 0.000 1.100 65 I CA 1.192 62.456 61.300 -0.059 0.000 1.374 65 I CB -0.281 37.626 38.000 -0.156 0.000 1.057 65 I HN 0.272 nan 8.210 nan 0.000 0.413 66 E N 0.610 120.796 120.200 -0.023 0.000 2.051 66 E HA -0.246 4.104 4.350 0.000 0.000 0.192 66 E C 2.171 178.776 176.600 0.008 0.000 0.991 66 E CA 1.082 57.479 56.400 -0.005 0.000 0.799 66 E CB -0.414 29.282 29.700 -0.006 0.000 0.748 66 E HN 0.443 nan 8.360 nan 0.000 0.449 67 R N 0.284 120.788 120.500 0.007 0.000 2.081 67 R HA -0.144 4.196 4.340 0.000 0.000 0.235 67 R C 2.352 178.665 176.300 0.021 0.000 1.131 67 R CA 1.697 57.805 56.100 0.013 0.000 0.960 67 R CB -0.222 30.084 30.300 0.011 0.000 0.856 67 R HN 0.063 nan 8.270 nan 0.000 0.436 68 M N 1.177 120.790 119.600 0.021 0.000 2.108 68 M HA -0.141 4.339 4.480 0.000 0.000 0.261 68 M C 1.725 178.055 176.300 0.050 0.000 1.066 68 M CA 1.876 57.195 55.300 0.031 0.000 1.107 68 M CB -0.075 32.543 32.600 0.030 0.000 1.356 68 M HN -0.003 nan 8.290 nan 0.000 0.406 69 K N -0.020 120.410 120.400 0.050 0.000 2.097 69 K HA -0.141 4.179 4.320 0.000 0.000 0.206 69 K C 1.665 178.319 176.600 0.091 0.000 1.049 69 K CA 1.638 57.972 56.287 0.079 0.000 0.933 69 K CB -0.232 32.304 32.500 0.060 0.000 0.717 69 K HN 0.411 nan 8.250 nan 0.000 0.442 70 D N -0.339 120.095 120.400 0.055 0.000 2.117 70 D HA -0.107 4.533 4.640 0.000 0.000 0.198 70 D C 1.785 178.105 176.300 0.034 0.000 0.982 70 D CA 1.306 55.330 54.000 0.039 0.000 0.828 70 D CB -0.259 40.555 40.800 0.023 0.000 0.967 70 D HN 0.157 nan 8.370 nan 0.000 0.464 71 T N 1.496 116.073 114.554 0.037 0.000 2.708 71 T HA -0.078 4.272 4.350 0.000 0.000 0.266 71 T C 2.258 176.988 174.700 0.050 0.000 1.037 71 T CA 0.578 62.699 62.100 0.034 0.000 1.146 71 T CB -0.296 68.591 68.868 0.031 0.000 0.865 71 T HN 0.119 nan 8.240 nan 0.000 0.435 72 L N 0.560 121.834 121.223 0.084 0.000 2.083 72 L HA -0.082 4.258 4.340 0.000 0.000 0.209 72 L C 2.921 179.852 176.870 0.102 0.000 1.083 72 L CA 1.232 56.150 54.840 0.130 0.000 0.752 72 L CB -0.524 41.647 42.059 0.186 0.000 0.899 72 L HN 0.178 nan 8.230 nan 0.000 0.433 73 R N 0.553 121.070 120.500 0.028 0.000 2.073 73 R HA -0.201 4.139 4.340 0.000 0.000 0.234 73 R C 2.306 178.529 176.300 -0.128 0.000 1.134 73 R CA 1.774 57.734 56.100 -0.234 0.000 0.952 73 R CB -0.293 29.890 30.300 -0.195 0.000 0.850 73 R HN 0.228 nan 8.270 nan 0.000 0.433 74 I N 0.984 121.522 120.570 -0.054 0.000 2.439 74 I HA -0.165 4.005 4.170 0.000 0.000 0.251 74 I C 1.673 177.767 176.117 -0.037 0.000 1.139 74 I CA 1.588 62.861 61.300 -0.045 0.000 1.438 74 I CB -0.173 37.811 38.000 -0.028 0.000 1.085 74 I HN 0.141 nan 8.210 nan 0.000 0.427 75 T N -0.334 114.218 114.554 -0.002 0.000 2.777 75 T HA -0.231 4.119 4.350 0.000 0.000 0.266 75 T C 1.727 176.421 174.700 -0.010 0.000 1.040 75 T CA 1.910 64.016 62.100 0.010 0.000 1.141 75 T CB -0.603 68.298 68.868 0.054 0.000 0.868 75 T HN 0.474 nan 8.240 nan 0.000 0.444 76 Y N 1.993 122.249 120.300 -0.073 0.000 2.114 76 Y HA -0.087 4.463 4.550 -0.000 0.000 0.284 76 Y C 1.979 177.820 175.900 -0.098 0.000 1.143 76 Y CA 1.139 59.185 58.100 -0.090 0.000 1.135 76 Y CB -0.653 37.712 38.460 -0.158 0.000 0.980 76 Y HN 0.111 nan 8.280 nan 0.000 0.499 77 L N -0.297 120.737 121.223 -0.314 0.000 2.131 77 L HA -0.193 4.147 4.340 0.000 0.000 0.210 77 L C 2.306 179.018 176.870 -0.263 0.000 1.092 77 L CA 1.935 56.586 54.840 -0.315 0.000 0.759 77 L CB -0.896 41.085 42.059 -0.131 0.000 0.903 77 L HN 0.417 nan 8.230 nan 0.000 0.435 78 T N -4.634 109.809 114.554 -0.186 0.000 3.107 78 T HA 0.061 4.411 4.350 0.000 0.000 0.249 78 T C 0.682 175.303 174.700 -0.132 0.000 1.096 78 T CA -0.069 61.953 62.100 -0.131 0.000 1.012 78 T CB 0.006 68.827 68.868 -0.078 0.000 0.977 78 T HN 0.386 nan 8.240 nan 0.000 0.527 79 E N 0.614 120.703 120.200 -0.184 0.000 2.791 79 E HA -0.141 4.209 4.350 0.000 0.000 0.271 79 E C -0.769 175.800 176.600 -0.053 0.000 1.044 79 E CA 0.470 56.789 56.400 -0.136 0.000 0.814 79 E CB -2.331 27.295 29.700 -0.123 0.000 1.400 79 E HN 0.525 nan 8.360 nan 0.000 0.423 80 T N 1.386 115.918 114.554 -0.036 0.000 2.870 80 T HA 0.148 4.498 4.350 0.000 0.000 0.300 80 T C 0.459 175.180 174.700 0.035 0.000 0.989 80 T CA -0.084 62.015 62.100 -0.003 0.000 1.139 80 T CB 0.785 69.651 68.868 -0.004 0.000 0.920 80 T HN 0.056 nan 8.240 nan 0.000 0.537 81 K N 3.079 123.503 120.400 0.039 0.000 2.368 81 K HA 0.280 4.600 4.320 0.000 0.000 0.282 81 K C -0.010 176.628 176.600 0.063 0.000 1.035 81 K CA -0.122 56.203 56.287 0.064 0.000 0.973 81 K CB 0.656 33.182 32.500 0.042 0.000 0.957 81 K HN 0.524 nan 8.250 nan 0.000 0.474 82 I N 2.397 123.026 120.570 0.098 0.000 2.396 82 I HA -0.043 4.127 4.170 0.000 0.000 0.292 82 I C 1.065 177.175 176.117 -0.012 0.000 0.999 82 I CA -0.032 61.303 61.300 0.058 0.000 1.310 82 I CB 1.408 39.478 38.000 0.118 0.000 1.404 82 I HN 0.732 nan 8.210 nan 0.000 0.496 83 D N 4.997 125.380 120.400 -0.027 0.000 2.255 83 D HA 0.083 4.723 4.640 0.000 0.000 0.224 83 D C 0.147 176.404 176.300 -0.071 0.000 0.997 83 D CA 1.483 55.458 54.000 -0.042 0.000 0.906 83 D CB 0.517 41.300 40.800 -0.028 0.000 1.047 83 D HN 0.369 nan 8.370 nan 0.000 0.458 84 K N -0.417 119.938 120.400 -0.074 0.000 2.443 84 K HA 0.583 4.903 4.320 0.000 0.000 0.251 84 K C -1.107 175.422 176.600 -0.118 0.000 0.972 84 K CA -0.764 55.471 56.287 -0.087 0.000 0.833 84 K CB 2.670 35.133 32.500 -0.061 0.000 1.317 84 K HN 0.007 nan 8.250 nan 0.000 0.441 85 L N 1.134 122.271 121.223 -0.144 0.000 2.408 85 L HA 0.445 4.785 4.340 0.000 0.000 0.268 85 L C -0.946 175.834 176.870 -0.149 0.000 0.986 85 L CA -1.052 53.661 54.840 -0.212 0.000 0.820 85 L CB 2.073 43.863 42.059 -0.447 0.000 1.303 85 L HN 0.701 nan 8.230 nan 0.000 0.411 86 c N 5.109 123.603 118.600 -0.178 0.000 2.255 86 c HA 0.750 5.320 4.570 0.000 0.000 0.326 86 c C 0.071 174.003 174.090 -0.263 0.000 1.258 86 c CA -0.441 55.774 56.329 -0.189 0.000 1.676 86 c CB -0.009 42.365 42.510 -0.227 0.000 2.314 86 c HN 0.583 nan 8.230 nan 0.000 0.509 87 V N 4.564 124.382 119.914 -0.161 0.000 2.864 87 V HA 0.706 4.826 4.120 0.000 0.000 0.314 87 V C -0.822 175.230 176.094 -0.070 0.000 1.073 87 V CA -0.845 61.398 62.300 -0.096 0.000 0.956 87 V CB 1.752 33.645 31.823 0.116 0.000 1.023 87 V HN 0.896 nan 8.190 nan 0.000 0.435 88 W N 3.907 125.264 121.300 0.096 0.000 2.335 88 W HA 0.351 5.011 4.660 -0.000 0.000 0.306 88 W C 0.582 177.173 176.519 0.120 0.000 1.216 88 W CA -0.223 57.173 57.345 0.085 0.000 1.237 88 W CB 1.438 30.927 29.460 0.048 0.000 1.243 88 W HN 1.007 nan 8.180 nan 0.000 0.493 89 N N 1.564 120.453 118.700 0.314 0.000 2.314 89 N HA -0.147 4.593 4.740 0.000 0.000 0.200 89 N C 0.316 175.936 175.510 0.184 0.000 1.135 89 N CA 0.136 53.332 53.050 0.244 0.000 0.835 89 N CB -0.485 38.131 38.487 0.214 0.000 0.989 89 N HN 0.277 nan 8.380 nan 0.000 0.478 90 N N -0.356 118.458 118.700 0.190 0.000 2.279 90 N HA 0.130 4.870 4.740 0.000 0.000 0.226 90 N C -0.647 174.912 175.510 0.081 0.000 1.126 90 N CA -0.075 53.044 53.050 0.115 0.000 0.846 90 N CB 0.370 38.915 38.487 0.096 0.000 1.050 90 N HN -0.062 nan 8.380 nan 0.000 0.502 91 K N -0.667 119.795 120.400 0.104 0.000 2.477 91 K HA 0.553 4.873 4.320 0.000 0.000 0.255 91 K C -1.331 175.310 176.600 0.068 0.000 0.952 91 K CA -0.385 55.945 56.287 0.072 0.000 0.826 91 K CB 2.011 34.565 32.500 0.090 0.000 1.331 91 K HN -0.061 nan 8.250 nan 0.000 0.437 92 T N 3.361 117.937 114.554 0.037 0.000 2.847 92 T HA 0.497 4.847 4.350 0.000 0.000 0.291 92 T C -2.409 172.292 174.700 0.002 0.000 0.998 92 T CA -1.297 60.812 62.100 0.015 0.000 0.967 92 T CB 1.340 70.211 68.868 0.004 0.000 0.954 92 T HN 0.331 nan 8.240 nan 0.000 0.441 93 P HA 0.241 nan 4.420 nan 0.000 0.272 93 P C 0.030 177.355 177.300 0.042 0.000 1.240 93 P CA -0.665 62.413 63.100 -0.035 0.000 0.791 93 P CB 0.447 32.100 31.700 -0.078 0.000 0.978 94 N N -0.426 118.304 118.700 0.051 0.000 2.407 94 N HA 0.079 4.819 4.740 0.000 0.000 0.250 94 N C -0.044 175.657 175.510 0.318 0.000 1.236 94 N CA 0.213 53.395 53.050 0.220 0.000 0.879 94 N CB 0.200 38.875 38.487 0.314 0.000 1.088 94 N HN 0.278 nan 8.380 nan 0.000 0.450 95 S N 2.134 118.034 115.700 0.334 0.000 2.499 95 S HA 0.305 4.775 4.470 0.000 0.000 0.279 95 S C 0.055 174.862 174.600 0.346 0.000 1.219 95 S CA -0.801 57.614 58.200 0.360 0.000 1.062 95 S CB 0.260 63.709 63.200 0.415 0.000 0.978 95 S HN 0.301 nan 8.310 nan 0.000 0.489 96 I N 4.649 125.357 120.570 0.231 0.000 2.517 96 I HA 0.141 4.311 4.170 0.000 0.000 0.285 96 I C 1.142 177.283 176.117 0.041 0.000 1.106 96 I CA -0.206 61.130 61.300 0.060 0.000 1.402 96 I CB 0.999 39.015 38.000 0.026 0.000 1.399 96 I HN 0.835 nan 8.210 nan 0.000 0.535 97 A N 5.508 128.174 122.820 -0.257 0.000 1.993 97 A HA 0.698 5.018 4.320 0.000 0.000 0.207 97 A C 0.811 178.229 177.584 -0.276 0.000 1.224 97 A CA 0.705 52.441 52.037 -0.501 0.000 0.749 97 A CB 0.313 18.532 19.000 -1.302 0.000 0.884 97 A HN 0.759 nan 8.150 nan 0.000 0.467 98 A N -1.123 121.560 122.820 -0.228 0.000 2.610 98 A HA 0.692 5.012 4.320 0.000 0.000 0.291 98 A C -1.330 176.182 177.584 -0.121 0.000 1.086 98 A CA -0.236 51.715 52.037 -0.143 0.000 0.677 98 A CB 0.671 19.586 19.000 -0.141 0.000 1.278 98 A HN 0.661 nan 8.150 nan 0.000 0.414 99 I N 0.650 121.174 120.570 -0.077 0.000 2.802 99 I HA 0.735 4.905 4.170 0.000 0.000 0.298 99 I C -0.570 175.521 176.117 -0.043 0.000 1.176 99 I CA -0.318 60.944 61.300 -0.063 0.000 1.025 99 I CB 2.341 40.322 38.000 -0.031 0.000 1.243 99 I HN 1.057 nan 8.210 nan 0.000 0.424 100 S N 6.848 122.524 115.700 -0.040 0.000 2.549 100 S HA 0.795 5.265 4.470 0.000 0.000 0.280 100 S C -1.069 173.521 174.600 -0.017 0.000 1.109 100 S CA -0.816 57.368 58.200 -0.027 0.000 0.905 100 S CB 2.140 65.322 63.200 -0.031 0.000 1.081 100 S HN 0.646 nan 8.310 nan 0.000 0.477 101 M N 1.678 121.273 119.600 -0.008 0.000 2.550 101 M HA 0.598 5.078 4.480 0.000 0.000 0.292 101 M C -1.111 175.187 176.300 -0.004 0.000 1.221 101 M CA -0.495 54.804 55.300 -0.001 0.000 0.873 101 M CB 2.879 35.483 32.600 0.007 0.000 1.727 101 M HN 0.737 nan 8.290 nan 0.000 0.459 102 K N 1.390 121.789 120.400 -0.002 0.000 2.508 102 K HA 0.611 4.931 4.320 0.000 0.000 0.260 102 K C -1.072 175.527 176.600 -0.002 0.000 0.949 102 K CA -0.985 55.300 56.287 -0.004 0.000 0.834 102 K CB 1.942 34.438 32.500 -0.006 0.000 1.365 102 K HN 0.828 nan 8.250 nan 0.000 0.437 103 N N 0.000 118.699 118.700 -0.002 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 103 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667