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 1eef_1_O 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 0.000 177.592 177.584 0.014 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 P HA 0.258 nan 4.420 nan 0.000 0.269 2 P C -0.170 177.136 177.300 0.011 0.000 1.209 2 P CA -0.007 63.102 63.100 0.015 0.000 0.776 2 P CB 0.737 32.453 31.700 0.027 0.000 0.876 3 Q N -0.062 119.741 119.800 0.005 0.000 2.384 3 Q HA 0.089 4.429 4.340 0.000 0.000 0.207 3 Q C 0.634 176.633 176.000 -0.002 0.000 0.904 3 Q CA 0.677 56.481 55.803 0.001 0.000 0.933 3 Q CB 0.470 29.207 28.738 -0.001 0.000 1.077 3 Q HN 0.745 nan 8.270 nan 0.000 0.522 4 T N -3.609 110.943 114.554 -0.004 0.000 2.843 4 T HA 0.377 4.727 4.350 0.000 0.000 0.302 4 T C 0.630 175.322 174.700 -0.013 0.000 1.232 4 T CA -0.809 61.284 62.100 -0.010 0.000 1.009 4 T CB 1.098 69.958 68.868 -0.014 0.000 1.254 4 T HN 0.025 nan 8.240 nan 0.000 0.504 5 I N 1.143 121.699 120.570 -0.024 0.000 2.361 5 I HA -0.151 4.019 4.170 0.000 0.000 0.251 5 I C 2.558 178.652 176.117 -0.037 0.000 1.133 5 I CA 2.332 63.610 61.300 -0.037 0.000 1.413 5 I CB -0.163 37.805 38.000 -0.053 0.000 1.073 5 I HN 1.006 nan 8.210 nan 0.000 0.424 6 T N -2.238 112.296 114.554 -0.034 0.000 2.777 6 T HA -0.160 4.190 4.350 0.000 0.000 0.266 6 T C 1.646 176.337 174.700 -0.015 0.000 1.040 6 T CA 1.350 63.431 62.100 -0.033 0.000 1.141 6 T CB -0.516 68.331 68.868 -0.034 0.000 0.868 6 T HN 0.473 nan 8.240 nan 0.000 0.444 7 E N 0.979 121.174 120.200 -0.008 0.000 2.058 7 E HA -0.050 4.300 4.350 0.000 0.000 0.194 7 E C 2.214 178.828 176.600 0.022 0.000 0.997 7 E CA 1.245 57.646 56.400 0.002 0.000 0.801 7 E CB -0.357 29.344 29.700 0.002 0.000 0.746 7 E HN 0.446 nan 8.360 nan 0.000 0.450 8 L N 0.590 121.833 121.223 0.033 0.000 2.046 8 L HA -0.208 4.132 4.340 0.000 0.000 0.208 8 L C 2.570 179.526 176.870 0.144 0.000 1.077 8 L CA 1.276 56.169 54.840 0.087 0.000 0.747 8 L CB -0.254 41.838 42.059 0.054 0.000 0.896 8 L HN 0.288 nan 8.230 nan 0.000 0.432 9 c N -0.253 118.376 118.600 0.048 0.000 2.425 9 c HA -0.136 4.434 4.570 0.000 0.000 0.277 9 c C 3.228 177.371 174.090 0.088 0.000 1.280 9 c CA 1.236 57.579 56.329 0.024 0.000 1.744 9 c CB -0.967 41.502 42.510 -0.067 0.000 1.989 9 c HN 0.811 nan 8.230 nan 0.000 0.491 10 S N -0.185 115.545 115.700 0.050 0.000 2.555 10 S HA -0.054 4.416 4.470 0.000 0.000 0.230 10 S C 1.305 175.917 174.600 0.019 0.000 0.978 10 S CA 1.050 59.268 58.200 0.030 0.000 0.934 10 S CB -0.699 62.503 63.200 0.003 0.000 0.766 10 S HN 0.781 nan 8.310 nan 0.000 0.533 11 E N -0.214 119.998 120.200 0.020 0.000 2.482 11 E HA 0.100 4.450 4.350 0.000 0.000 0.196 11 E C -0.734 175.609 176.600 -0.428 0.000 1.047 11 E CA 0.322 56.610 56.400 -0.187 0.000 0.869 11 E CB 0.099 29.638 29.700 -0.268 0.000 0.836 11 E HN 0.670 nan 8.360 nan 0.000 0.520 12 Y N -0.493 119.824 120.300 0.029 0.000 2.524 12 Y HA 0.433 4.983 4.550 0.000 0.000 0.344 12 Y C 0.352 176.301 175.900 0.082 0.000 1.012 12 Y CA -1.318 56.831 58.100 0.082 0.000 1.068 12 Y CB 1.024 39.554 38.460 0.117 0.000 1.249 12 Y HN -0.250 nan 8.280 nan 0.000 0.468 13 R N 0.822 121.477 120.500 0.259 0.000 2.528 13 R HA 0.310 4.650 4.340 0.000 0.000 0.271 13 R C -0.310 176.145 176.300 0.258 0.000 1.056 13 R CA -0.365 55.850 56.100 0.192 0.000 1.117 13 R CB -0.135 30.251 30.300 0.143 0.000 1.085 13 R HN 0.809 nan 8.270 nan 0.000 0.530 14 N N -0.979 117.834 118.700 0.188 0.000 2.725 14 N HA -0.240 4.500 4.740 0.000 0.000 0.249 14 N C -1.171 174.476 175.510 0.228 0.000 1.103 14 N CA 1.244 54.422 53.050 0.213 0.000 0.707 14 N CB -1.167 37.474 38.487 0.255 0.000 1.043 14 N HN 0.794 nan 8.380 nan 0.000 0.553 15 T N -2.476 112.150 114.554 0.120 0.000 2.930 15 T HA 0.677 5.027 4.350 0.000 0.000 0.290 15 T C -0.684 174.012 174.700 -0.006 0.000 1.052 15 T CA -0.826 61.270 62.100 -0.006 0.000 1.017 15 T CB 2.859 71.632 68.868 -0.159 0.000 1.137 15 T HN 0.308 nan 8.240 nan 0.000 0.511 16 Q N 0.699 120.477 119.800 -0.037 0.000 2.472 16 Q HA 0.529 4.869 4.340 0.000 0.000 0.281 16 Q C -1.777 174.174 176.000 -0.082 0.000 0.997 16 Q CA -1.189 54.577 55.803 -0.061 0.000 0.828 16 Q CB 1.490 30.182 28.738 -0.078 0.000 1.443 16 Q HN 0.588 nan 8.270 nan 0.000 0.390 17 I N 2.278 122.771 120.570 -0.128 0.000 2.365 17 I HA 0.317 4.487 4.170 0.000 0.000 0.291 17 I C -0.943 175.067 176.117 -0.178 0.000 1.004 17 I CA -0.483 60.747 61.300 -0.116 0.000 1.311 17 I CB 0.493 38.430 38.000 -0.104 0.000 1.401 17 I HN 0.667 nan 8.210 nan 0.000 0.491 18 Y N 3.653 123.875 120.300 -0.129 0.000 2.328 18 Y HA 0.253 4.803 4.550 0.000 0.000 0.336 18 Y C 0.590 176.405 175.900 -0.142 0.000 0.960 18 Y CA -0.415 57.625 58.100 -0.100 0.000 1.134 18 Y CB 1.831 40.231 38.460 -0.099 0.000 1.166 18 Y HN 0.419 nan 8.280 nan 0.000 0.464 19 T N 5.612 120.174 114.554 0.013 0.000 2.749 19 T HA 0.241 4.591 4.350 0.000 0.000 0.295 19 T C 1.038 175.706 174.700 -0.054 0.000 0.936 19 T CA -0.190 61.887 62.100 -0.037 0.000 1.060 19 T CB 0.539 69.382 68.868 -0.041 0.000 0.904 19 T HN 0.475 nan 8.240 nan 0.000 0.500 20 I N 1.964 122.452 120.570 -0.136 0.000 2.681 20 I HA 0.115 4.285 4.170 0.000 0.000 0.247 20 I C 1.023 177.049 176.117 -0.151 0.000 1.091 20 I CA 0.318 61.470 61.300 -0.248 0.000 1.442 20 I CB -0.885 36.806 38.000 -0.515 0.000 1.219 20 I HN 0.590 nan 8.210 nan 0.000 0.451 21 N N 2.938 121.577 118.700 -0.102 0.000 2.705 21 N HA -0.210 4.530 4.740 0.000 0.000 0.255 21 N C -0.488 175.009 175.510 -0.022 0.000 1.008 21 N CA 1.139 54.162 53.050 -0.045 0.000 0.742 21 N CB -0.823 37.646 38.487 -0.031 0.000 0.906 21 N HN 0.547 nan 8.380 nan 0.000 0.541 22 D N -0.765 119.628 120.400 -0.010 0.000 2.622 22 D HA 0.263 4.903 4.640 0.000 0.000 0.255 22 D C -0.734 175.668 176.300 0.169 0.000 1.246 22 D CA -0.658 53.382 54.000 0.067 0.000 0.795 22 D CB 1.016 41.862 40.800 0.078 0.000 1.369 22 D HN 0.195 nan 8.370 nan 0.000 0.425 23 K N 0.920 121.435 120.400 0.191 0.000 2.102 23 K HA 0.501 4.821 4.320 0.000 0.000 0.244 23 K C 0.073 176.890 176.600 0.361 0.000 1.021 23 K CA -0.668 55.749 56.287 0.216 0.000 0.913 23 K CB 0.824 33.380 32.500 0.094 0.000 1.062 23 K HN 0.389 nan 8.250 nan 0.000 0.485 24 I N 2.754 123.492 120.570 0.279 0.000 2.533 24 I HA -0.103 4.067 4.170 0.000 0.000 0.284 24 I C 1.276 177.486 176.117 0.156 0.000 1.109 24 I CA -0.346 61.009 61.300 0.092 0.000 1.412 24 I CB 0.749 38.849 38.000 0.168 0.000 1.396 24 I HN 0.663 nan 8.210 nan 0.000 0.543 25 L N 6.425 127.657 121.223 0.014 0.000 2.023 25 L HA -0.002 4.338 4.340 0.000 0.000 0.205 25 L C 1.023 177.976 176.870 0.138 0.000 1.073 25 L CA 1.514 56.410 54.840 0.093 0.000 0.745 25 L CB -0.129 41.956 42.059 0.043 0.000 0.900 25 L HN 0.753 nan 8.230 nan 0.000 0.435 26 S N -2.222 113.455 115.700 -0.037 0.000 2.570 26 S HA 0.486 4.956 4.470 0.000 0.000 0.286 26 S C -1.190 173.224 174.600 -0.310 0.000 1.099 26 S CA -0.616 57.499 58.200 -0.141 0.000 0.913 26 S CB 1.507 64.636 63.200 -0.119 0.000 1.085 26 S HN 0.208 nan 8.310 nan 0.000 0.480 27 Y N 1.075 120.976 120.300 -0.665 0.000 2.361 27 Y HA 0.651 5.201 4.550 -0.000 0.000 0.337 27 Y C -1.016 174.669 175.900 -0.359 0.000 0.965 27 Y CA -0.188 57.556 58.100 -0.593 0.000 1.091 27 Y CB 2.091 39.952 38.460 -0.998 0.000 1.182 27 Y HN 0.854 nan 8.280 nan 0.000 0.450 28 T N 6.530 120.630 114.554 -0.758 0.000 2.848 28 T HA 0.339 4.689 4.350 0.000 0.000 0.285 28 T C -1.541 172.766 174.700 -0.655 0.000 0.995 28 T CA -0.785 61.001 62.100 -0.525 0.000 0.970 28 T CB 1.422 70.112 68.868 -0.298 0.000 0.976 28 T HN 0.696 nan 8.240 nan 0.000 0.441 29 E N 1.709 121.663 120.200 -0.409 0.000 2.256 29 E HA 0.572 4.923 4.350 0.000 0.000 0.268 29 E C -1.427 175.102 176.600 -0.119 0.000 0.877 29 E CA -0.594 55.646 56.400 -0.266 0.000 0.757 29 E CB 1.669 31.303 29.700 -0.111 0.000 1.183 29 E HN 0.530 nan 8.360 nan 0.000 0.418 30 S N 3.951 119.597 115.700 -0.091 0.000 2.521 30 S HA 0.392 4.862 4.470 0.000 0.000 0.295 30 S C 0.147 174.728 174.600 -0.032 0.000 1.098 30 S CA -0.656 57.511 58.200 -0.055 0.000 0.999 30 S CB 0.962 64.127 63.200 -0.059 0.000 1.034 30 S HN 0.665 nan 8.310 nan 0.000 0.483 31 M N 3.502 123.090 119.600 -0.019 0.000 2.405 31 M HA 0.598 5.078 4.480 0.000 0.000 0.292 31 M C 0.411 176.704 176.300 -0.011 0.000 1.111 31 M CA -0.548 54.745 55.300 -0.011 0.000 0.979 31 M CB 0.276 32.874 32.600 -0.003 0.000 1.426 31 M HN 0.481 nan 8.290 nan 0.000 0.509 32 A N 1.681 124.491 122.820 -0.016 0.000 2.462 32 A HA 0.575 4.895 4.320 0.000 0.000 0.243 32 A C 0.861 178.438 177.584 -0.012 0.000 1.076 32 A CA 0.055 52.084 52.037 -0.015 0.000 0.773 32 A CB -0.261 18.728 19.000 -0.019 0.000 1.010 32 A HN 0.618 nan 8.150 nan 0.000 0.493 33 G N 1.312 110.106 108.800 -0.010 0.000 2.225 33 G HA2 0.356 4.316 3.960 0.000 0.000 0.245 33 G HA3 0.356 4.316 3.960 0.000 0.000 0.245 33 G C 0.571 175.466 174.900 -0.008 0.000 1.249 33 G CA 0.255 45.350 45.100 -0.008 0.000 0.919 33 G HN 0.936 nan 8.290 nan 0.000 0.486 34 K N 0.676 121.072 120.400 -0.006 0.000 3.547 34 K HA -0.147 4.173 4.320 0.000 0.000 0.309 34 K C 0.806 177.401 176.600 -0.008 0.000 1.324 34 K CA 1.179 57.462 56.287 -0.006 0.000 0.988 34 K CB -0.866 31.630 32.500 -0.007 0.000 1.261 34 K HN 0.611 nan 8.250 nan 0.000 0.444 35 R N 0.939 121.432 120.500 -0.011 0.000 2.698 35 R HA 0.121 4.461 4.340 0.000 0.000 0.422 35 R C -0.716 175.572 176.300 -0.020 0.000 1.073 35 R CA -0.254 55.836 56.100 -0.017 0.000 1.054 35 R CB 0.496 30.783 30.300 -0.022 0.000 1.373 35 R HN 0.131 nan 8.270 nan 0.000 0.593 36 E N 2.447 122.639 120.200 -0.014 0.000 1.858 36 E HA 0.135 4.485 4.350 0.000 0.000 0.267 36 E C 0.642 177.231 176.600 -0.018 0.000 1.215 36 E CA 0.268 56.659 56.400 -0.015 0.000 0.952 36 E CB 0.207 29.902 29.700 -0.008 0.000 1.058 36 E HN 0.290 nan 8.360 nan 0.000 0.407 37 M N -1.093 118.487 119.600 -0.034 0.000 2.924 37 M HA 0.684 5.164 4.480 0.000 0.000 0.271 37 M C -1.359 174.889 176.300 -0.086 0.000 1.280 37 M CA -1.223 54.052 55.300 -0.041 0.000 0.813 37 M CB 1.551 34.131 32.600 -0.033 0.000 1.658 37 M HN -0.025 nan 8.290 nan 0.000 0.467 38 V N 1.476 121.331 119.914 -0.098 0.000 2.709 38 V HA 0.656 4.776 4.120 0.000 0.000 0.308 38 V C -1.027 174.964 176.094 -0.172 0.000 1.062 38 V CA -0.510 61.670 62.300 -0.201 0.000 0.901 38 V CB 2.289 34.010 31.823 -0.171 0.000 1.003 38 V HN 0.722 nan 8.190 nan 0.000 0.425 39 I N 5.815 126.231 120.570 -0.256 0.000 2.498 39 I HA 0.616 4.786 4.170 0.000 0.000 0.290 39 I C -0.577 175.402 176.117 -0.230 0.000 1.032 39 I CA -0.613 60.580 61.300 -0.179 0.000 1.073 39 I CB 1.918 39.821 38.000 -0.162 0.000 1.251 39 I HN 0.586 nan 8.210 nan 0.000 0.426 40 I N 2.265 122.748 120.570 -0.146 0.000 2.785 40 I HA 0.842 5.013 4.170 0.000 0.000 0.302 40 I C -0.365 175.597 176.117 -0.257 0.000 1.069 40 I CA -0.375 60.798 61.300 -0.211 0.000 1.045 40 I CB 2.434 40.334 38.000 -0.166 0.000 1.236 40 I HN 0.594 nan 8.210 nan 0.000 0.429 41 T N 0.309 114.634 114.554 -0.382 0.000 2.901 41 T HA 0.750 5.100 4.350 0.000 0.000 0.293 41 T C -1.004 173.368 174.700 -0.547 0.000 1.084 41 T CA -0.573 61.330 62.100 -0.329 0.000 1.008 41 T CB 1.837 70.602 68.868 -0.172 0.000 1.170 41 T HN 0.487 nan 8.240 nan 0.000 0.509 42 F N -0.009 119.962 119.950 0.034 0.000 2.603 42 F HA 0.607 5.134 4.527 0.000 0.000 0.317 42 F C 1.551 177.373 175.800 0.037 0.000 1.066 42 F CA -1.423 56.616 58.000 0.065 0.000 0.941 42 F CB 2.284 41.343 39.000 0.098 0.000 1.291 42 F HN 0.706 nan 8.300 nan 0.000 0.472 43 K N 0.355 120.910 120.400 0.257 0.000 2.160 43 K HA -0.188 4.132 4.320 0.000 0.000 0.206 43 K C 1.861 178.535 176.600 0.122 0.000 1.047 43 K CA 1.930 58.305 56.287 0.147 0.000 0.930 43 K CB -0.082 32.500 32.500 0.136 0.000 0.720 43 K HN 0.727 nan 8.250 nan 0.000 0.450 44 S N -1.286 114.506 115.700 0.154 0.000 2.442 44 S HA -0.024 4.446 4.470 0.000 0.000 0.236 44 S C 1.460 176.107 174.600 0.078 0.000 1.007 44 S CA 1.034 59.297 58.200 0.105 0.000 0.965 44 S CB -0.084 63.180 63.200 0.106 0.000 0.773 44 S HN 0.560 nan 8.310 nan 0.000 0.504 45 G N 0.047 108.894 108.800 0.078 0.000 2.184 45 G HA2 -0.162 3.798 3.960 0.000 0.000 0.206 45 G HA3 -0.162 3.798 3.960 0.000 0.000 0.206 45 G C -0.231 174.650 174.900 -0.031 0.000 0.995 45 G CA -0.046 45.067 45.100 0.021 0.000 0.651 45 G HN 0.478 nan 8.290 nan 0.000 0.511 46 E N 1.013 121.207 120.200 -0.010 0.000 2.343 46 E HA 0.571 4.921 4.350 0.000 0.000 0.269 46 E C -0.181 176.231 176.600 -0.313 0.000 1.047 46 E CA 0.332 56.599 56.400 -0.223 0.000 0.874 46 E CB 1.277 30.867 29.700 -0.184 0.000 1.033 46 E HN 0.186 nan 8.360 nan 0.000 0.409 47 T N 2.753 116.908 114.554 -0.664 0.000 2.881 47 T HA 0.591 4.941 4.350 0.000 0.000 0.290 47 T C -0.817 173.386 174.700 -0.829 0.000 1.000 47 T CA -0.506 61.283 62.100 -0.518 0.000 0.978 47 T CB 0.376 69.068 68.868 -0.294 0.000 0.997 47 T HN 0.171 nan 8.240 nan 0.000 0.443 48 F N 1.586 121.523 119.950 -0.022 0.000 2.603 48 F HA 0.640 5.167 4.527 -0.000 0.000 0.317 48 F C 0.062 175.851 175.800 -0.018 0.000 1.066 48 F CA -1.056 56.941 58.000 -0.005 0.000 0.941 48 F CB 2.069 41.096 39.000 0.046 0.000 1.291 48 F HN 0.502 nan 8.300 nan 0.000 0.472 49 Q N -0.069 119.862 119.800 0.219 0.000 2.423 49 Q HA 0.818 5.158 4.340 0.000 0.000 0.278 49 Q C -2.159 173.920 176.000 0.131 0.000 1.097 49 Q CA -1.108 54.762 55.803 0.112 0.000 0.809 49 Q CB 2.547 31.326 28.738 0.069 0.000 1.391 49 Q HN 0.418 nan 8.270 nan 0.000 0.428 50 V N 2.312 122.273 119.914 0.079 0.000 2.328 50 V HA 0.210 4.330 4.120 0.000 0.000 0.278 50 V C -0.157 175.978 176.094 0.068 0.000 1.021 50 V CA -0.519 61.833 62.300 0.087 0.000 0.838 50 V CB 1.005 32.858 31.823 0.050 0.000 0.999 50 V HN 0.782 nan 8.190 nan 0.000 0.447 51 E N 2.655 122.917 120.200 0.104 0.000 2.422 51 E HA 0.179 4.529 4.350 0.000 0.000 0.260 51 E C -0.355 176.289 176.600 0.073 0.000 1.108 51 E CA -0.381 56.075 56.400 0.093 0.000 0.943 51 E CB 0.956 30.736 29.700 0.134 0.000 0.961 51 E HN 0.452 nan 8.360 nan 0.000 0.443 52 V N 3.593 123.544 119.914 0.061 0.000 2.655 52 V HA 0.039 4.159 4.120 0.000 0.000 0.300 52 V C -2.011 174.146 176.094 0.104 0.000 1.044 52 V CA -1.258 61.070 62.300 0.046 0.000 1.095 52 V CB 0.336 32.175 31.823 0.028 0.000 0.952 52 V HN 0.595 nan 8.190 nan 0.000 0.485 53 P HA 0.267 nan 4.420 nan 0.000 0.264 53 P C 0.189 177.610 177.300 0.203 0.000 1.193 53 P CA 0.662 63.834 63.100 0.120 0.000 0.763 53 P CB 0.544 32.252 31.700 0.013 0.000 0.810 54 G N 0.442 109.448 108.800 0.343 0.000 2.921 54 G HA2 0.367 4.327 3.960 0.000 0.000 0.291 54 G HA3 0.367 4.327 3.960 0.000 0.000 0.291 54 G C 0.834 175.728 174.900 -0.010 0.000 1.370 54 G CA -0.208 44.929 45.100 0.062 0.000 0.847 54 G HN 0.336 nan 8.290 nan 0.000 0.532 55 S N -0.452 115.211 115.700 -0.062 0.000 2.442 55 S HA -0.191 4.279 4.470 0.000 0.000 0.236 55 S C 1.934 176.464 174.600 -0.116 0.000 1.007 55 S CA 1.883 60.044 58.200 -0.065 0.000 0.965 55 S CB -0.213 62.953 63.200 -0.056 0.000 0.773 55 S HN 0.713 nan 8.310 nan 0.000 0.504 56 Q N 1.437 121.092 119.800 -0.242 0.000 2.369 56 Q HA -0.033 4.307 4.340 0.000 0.000 0.206 56 Q C -0.249 175.573 176.000 -0.297 0.000 0.963 56 Q CA 0.835 56.455 55.803 -0.305 0.000 0.894 56 Q CB -0.805 27.671 28.738 -0.436 0.000 0.965 56 Q HN 0.766 nan 8.270 nan 0.000 0.475 57 H N 1.413 120.439 119.070 -0.073 0.000 2.525 57 H HA 0.419 4.975 4.556 0.000 0.000 0.339 57 H C 0.295 175.611 175.328 -0.021 0.000 1.109 57 H CA -0.570 55.447 56.048 -0.051 0.000 1.352 57 H CB 1.028 30.763 29.762 -0.044 0.000 1.461 57 H HN 0.265 nan 8.280 nan 0.000 0.533 58 I N -1.069 119.581 120.570 0.133 0.000 2.664 58 I HA 0.219 4.389 4.170 0.000 0.000 0.308 58 I C 0.475 176.634 176.117 0.072 0.000 0.984 58 I CA -0.879 60.470 61.300 0.081 0.000 1.213 58 I CB 1.307 39.348 38.000 0.069 0.000 1.379 58 I HN 0.477 nan 8.210 nan 0.000 0.501 59 D N 2.241 122.670 120.400 0.049 0.000 2.154 59 D HA -0.249 4.391 4.640 0.000 0.000 0.190 59 D C 2.293 178.611 176.300 0.030 0.000 1.003 59 D CA 2.450 56.471 54.000 0.034 0.000 0.849 59 D CB -0.280 40.536 40.800 0.027 0.000 0.942 59 D HN 0.833 nan 8.370 nan 0.000 0.446 60 S N 0.091 115.814 115.700 0.037 0.000 2.440 60 S HA -0.212 4.258 4.470 0.000 0.000 0.238 60 S C 1.756 176.376 174.600 0.032 0.000 1.010 60 S CA 0.991 59.213 58.200 0.036 0.000 0.972 60 S CB -0.367 62.861 63.200 0.047 0.000 0.774 60 S HN 0.374 nan 8.310 nan 0.000 0.501 61 Q N 0.309 120.131 119.800 0.036 0.000 2.331 61 Q HA 0.113 4.453 4.340 0.000 0.000 0.203 61 Q C 1.843 177.810 176.000 -0.056 0.000 0.944 61 Q CA 0.413 56.221 55.803 0.009 0.000 0.892 61 Q CB 0.011 28.773 28.738 0.040 0.000 0.983 61 Q HN 0.429 nan 8.270 nan 0.000 0.482 62 K N 1.344 121.719 120.400 -0.042 0.000 2.032 62 K HA -0.134 4.186 4.320 0.000 0.000 0.209 62 K C 1.781 178.355 176.600 -0.042 0.000 1.048 62 K CA 1.204 57.455 56.287 -0.059 0.000 0.927 62 K CB -0.174 32.312 32.500 -0.024 0.000 0.712 62 K HN 0.133 nan 8.250 nan 0.000 0.441 63 K N 0.467 120.857 120.400 -0.018 0.000 2.097 63 K HA -0.034 4.286 4.320 0.000 0.000 0.205 63 K C 2.162 178.756 176.600 -0.010 0.000 1.050 63 K CA 1.076 57.357 56.287 -0.009 0.000 0.938 63 K CB -0.088 32.413 32.500 0.001 0.000 0.718 63 K HN 0.134 nan 8.250 nan 0.000 0.442 64 A N 1.224 124.038 122.820 -0.011 0.000 1.930 64 A HA -0.126 4.194 4.320 0.000 0.000 0.217 64 A C 2.019 179.594 177.584 -0.015 0.000 1.175 64 A CA 1.132 53.166 52.037 -0.005 0.000 0.627 64 A CB -0.472 18.532 19.000 0.008 0.000 0.815 64 A HN 0.187 nan 8.150 nan 0.000 0.443 65 I N -0.224 120.316 120.570 -0.049 0.000 2.226 65 I HA -0.222 3.948 4.170 0.000 0.000 0.245 65 I C 2.349 178.450 176.117 -0.027 0.000 1.100 65 I CA 1.250 62.511 61.300 -0.064 0.000 1.374 65 I CB -0.284 37.621 38.000 -0.158 0.000 1.057 65 I HN 0.288 nan 8.210 nan 0.000 0.413 66 E N 0.434 120.620 120.200 -0.023 0.000 2.106 66 E HA -0.224 4.126 4.350 0.000 0.000 0.192 66 E C 2.116 178.723 176.600 0.011 0.000 0.984 66 E CA 0.887 57.285 56.400 -0.003 0.000 0.806 66 E CB -0.381 29.317 29.700 -0.003 0.000 0.750 66 E HN 0.452 nan 8.360 nan 0.000 0.458 67 R N 0.262 120.767 120.500 0.008 0.000 2.066 67 R HA -0.119 4.221 4.340 0.000 0.000 0.232 67 R C 2.335 178.650 176.300 0.024 0.000 1.131 67 R CA 1.585 57.694 56.100 0.015 0.000 0.955 67 R CB -0.198 30.108 30.300 0.011 0.000 0.851 67 R HN 0.066 nan 8.270 nan 0.000 0.432 68 M N 1.330 120.943 119.600 0.023 0.000 2.108 68 M HA -0.156 4.324 4.480 0.000 0.000 0.261 68 M C 1.625 177.958 176.300 0.056 0.000 1.066 68 M CA 1.860 57.181 55.300 0.035 0.000 1.107 68 M CB -0.049 32.570 32.600 0.032 0.000 1.356 68 M HN 0.021 nan 8.290 nan 0.000 0.406 69 K N -0.253 120.181 120.400 0.056 0.000 2.097 69 K HA -0.149 4.171 4.320 0.000 0.000 0.206 69 K C 1.638 178.303 176.600 0.109 0.000 1.049 69 K CA 1.484 57.824 56.287 0.088 0.000 0.933 69 K CB -0.346 32.194 32.500 0.066 0.000 0.717 69 K HN 0.385 nan 8.250 nan 0.000 0.442 70 D N 0.185 120.626 120.400 0.068 0.000 2.097 70 D HA -0.120 4.520 4.640 0.000 0.000 0.195 70 D C 1.874 178.204 176.300 0.050 0.000 0.989 70 D CA 1.351 55.382 54.000 0.052 0.000 0.827 70 D CB -0.452 40.366 40.800 0.031 0.000 0.966 70 D HN 0.102 nan 8.370 nan 0.000 0.456 71 T N 1.112 115.696 114.554 0.051 0.000 2.746 71 T HA -0.075 4.275 4.350 0.000 0.000 0.267 71 T C 2.187 176.931 174.700 0.074 0.000 1.039 71 T CA 0.593 62.722 62.100 0.049 0.000 1.142 71 T CB -0.287 68.606 68.868 0.042 0.000 0.866 71 T HN 0.122 nan 8.240 nan 0.000 0.444 72 L N 0.467 121.758 121.223 0.113 0.000 2.083 72 L HA -0.066 4.274 4.340 0.000 0.000 0.209 72 L C 2.832 179.804 176.870 0.170 0.000 1.083 72 L CA 1.268 56.211 54.840 0.171 0.000 0.752 72 L CB -0.497 41.690 42.059 0.213 0.000 0.899 72 L HN 0.184 nan 8.230 nan 0.000 0.433 73 R N 0.491 121.046 120.500 0.092 0.000 2.066 73 R HA -0.194 4.146 4.340 0.000 0.000 0.232 73 R C 2.330 178.561 176.300 -0.115 0.000 1.131 73 R CA 1.617 57.590 56.100 -0.212 0.000 0.955 73 R CB -0.255 29.926 30.300 -0.198 0.000 0.851 73 R HN 0.184 nan 8.270 nan 0.000 0.432 74 I N 1.012 121.559 120.570 -0.038 0.000 2.315 74 I HA -0.182 3.988 4.170 0.000 0.000 0.248 74 I C 1.642 177.748 176.117 -0.019 0.000 1.117 74 I CA 1.730 63.011 61.300 -0.032 0.000 1.404 74 I CB -0.317 37.673 38.000 -0.016 0.000 1.071 74 I HN 0.177 nan 8.210 nan 0.000 0.419 75 T N -0.258 114.309 114.554 0.022 0.000 2.708 75 T HA -0.246 4.104 4.350 0.000 0.000 0.266 75 T C 1.734 176.447 174.700 0.022 0.000 1.037 75 T CA 2.042 64.165 62.100 0.037 0.000 1.146 75 T CB -0.596 68.323 68.868 0.085 0.000 0.865 75 T HN 0.495 nan 8.240 nan 0.000 0.435 76 Y N 1.812 122.087 120.300 -0.041 0.000 2.114 76 Y HA -0.065 4.485 4.550 -0.000 0.000 0.284 76 Y C 1.988 177.842 175.900 -0.078 0.000 1.143 76 Y CA 1.169 59.236 58.100 -0.055 0.000 1.135 76 Y CB -0.595 37.801 38.460 -0.105 0.000 0.980 76 Y HN 0.120 nan 8.280 nan 0.000 0.499 77 L N -0.309 120.767 121.223 -0.245 0.000 2.191 77 L HA -0.172 4.168 4.340 0.000 0.000 0.212 77 L C 2.216 178.945 176.870 -0.235 0.000 1.103 77 L CA 1.823 56.502 54.840 -0.269 0.000 0.769 77 L CB -0.857 41.136 42.059 -0.109 0.000 0.908 77 L HN 0.402 nan 8.230 nan 0.000 0.438 78 T N -4.547 109.906 114.554 -0.168 0.000 3.107 78 T HA 0.073 4.423 4.350 0.000 0.000 0.249 78 T C 0.636 175.264 174.700 -0.121 0.000 1.096 78 T CA -0.191 61.839 62.100 -0.116 0.000 1.012 78 T CB -0.049 68.780 68.868 -0.066 0.000 0.977 78 T HN 0.341 nan 8.240 nan 0.000 0.527 79 E N 0.928 121.019 120.200 -0.182 0.000 2.476 79 E HA -0.143 4.207 4.350 0.000 0.000 0.251 79 E C -0.764 175.805 176.600 -0.052 0.000 1.130 79 E CA 0.359 56.674 56.400 -0.141 0.000 0.736 79 E CB -2.112 27.511 29.700 -0.128 0.000 1.298 79 E HN 0.512 nan 8.360 nan 0.000 0.400 80 T N 0.862 115.398 114.554 -0.029 0.000 2.884 80 T HA 0.154 4.504 4.350 0.000 0.000 0.298 80 T C 0.404 175.129 174.700 0.041 0.000 0.998 80 T CA -0.239 61.864 62.100 0.005 0.000 1.124 80 T CB 0.967 69.840 68.868 0.008 0.000 0.931 80 T HN 0.110 nan 8.240 nan 0.000 0.531 81 K N 3.438 123.860 120.400 0.036 0.000 2.379 81 K HA 0.281 4.601 4.320 0.000 0.000 0.284 81 K C -0.255 176.377 176.600 0.052 0.000 1.044 81 K CA -0.206 56.112 56.287 0.051 0.000 0.974 81 K CB 0.250 32.767 32.500 0.029 0.000 0.962 81 K HN 0.514 nan 8.250 nan 0.000 0.474 82 I N 3.851 124.467 120.570 0.078 0.000 2.428 82 I HA -0.016 4.154 4.170 0.000 0.000 0.289 82 I C 1.062 177.170 176.117 -0.014 0.000 1.019 82 I CA -0.238 61.092 61.300 0.050 0.000 1.351 82 I CB 1.371 39.435 38.000 0.107 0.000 1.412 82 I HN 0.846 nan 8.210 nan 0.000 0.513 83 D N 5.492 125.878 120.400 -0.024 0.000 2.191 83 D HA 0.074 4.714 4.640 0.000 0.000 0.221 83 D C 0.312 176.570 176.300 -0.071 0.000 1.006 83 D CA 1.400 55.375 54.000 -0.042 0.000 0.910 83 D CB 0.507 41.289 40.800 -0.031 0.000 1.031 83 D HN 0.401 nan 8.370 nan 0.000 0.447 84 K N -0.560 119.797 120.400 -0.072 0.000 2.400 84 K HA 0.620 4.940 4.320 0.000 0.000 0.246 84 K C -0.893 175.635 176.600 -0.120 0.000 0.995 84 K CA -0.746 55.485 56.287 -0.093 0.000 0.840 84 K CB 2.609 35.063 32.500 -0.076 0.000 1.293 84 K HN 0.044 nan 8.250 nan 0.000 0.445 85 L N 1.101 122.228 121.223 -0.160 0.000 2.385 85 L HA 0.423 4.763 4.340 0.000 0.000 0.273 85 L C -0.936 175.817 176.870 -0.194 0.000 0.990 85 L CA -1.011 53.692 54.840 -0.228 0.000 0.821 85 L CB 1.989 43.779 42.059 -0.447 0.000 1.279 85 L HN 0.695 nan 8.230 nan 0.000 0.412 86 c N 5.375 123.848 118.600 -0.213 0.000 2.285 86 c HA 0.773 5.343 4.570 0.000 0.000 0.335 86 c C 0.128 174.029 174.090 -0.315 0.000 1.267 86 c CA -0.421 55.768 56.329 -0.233 0.000 1.762 86 c CB -0.068 42.283 42.510 -0.266 0.000 2.365 86 c HN 0.599 nan 8.230 nan 0.000 0.527 87 V N 4.324 124.103 119.914 -0.225 0.000 3.001 87 V HA 0.701 4.821 4.120 0.000 0.000 0.314 87 V C -0.789 175.230 176.094 -0.125 0.000 1.099 87 V CA -0.902 61.299 62.300 -0.164 0.000 0.989 87 V CB 1.682 33.537 31.823 0.052 0.000 1.040 87 V HN 0.907 nan 8.190 nan 0.000 0.434 88 W N 3.468 124.816 121.300 0.079 0.000 2.335 88 W HA 0.352 5.012 4.660 -0.000 0.000 0.306 88 W C 0.507 177.096 176.519 0.116 0.000 1.216 88 W CA -0.175 57.218 57.345 0.080 0.000 1.237 88 W CB 1.451 30.944 29.460 0.055 0.000 1.243 88 W HN 1.011 nan 8.180 nan 0.000 0.493 89 N N 1.407 120.294 118.700 0.311 0.000 2.276 89 N HA -0.133 4.607 4.740 0.000 0.000 0.212 89 N C 0.157 175.783 175.510 0.192 0.000 1.127 89 N CA 0.041 53.240 53.050 0.248 0.000 0.834 89 N CB -0.471 38.146 38.487 0.216 0.000 1.014 89 N HN 0.248 nan 8.380 nan 0.000 0.491 90 N N 0.198 119.016 118.700 0.196 0.000 2.380 90 N HA 0.107 4.847 4.740 0.000 0.000 0.255 90 N C -0.696 174.868 175.510 0.090 0.000 1.158 90 N CA -0.144 52.978 53.050 0.121 0.000 0.878 90 N CB 0.380 38.926 38.487 0.099 0.000 1.138 90 N HN -0.040 nan 8.380 nan 0.000 0.509 91 K N -0.214 120.256 120.400 0.116 0.000 2.502 91 K HA 0.453 4.773 4.320 0.000 0.000 0.257 91 K C -1.115 175.535 176.600 0.083 0.000 0.938 91 K CA -0.339 55.999 56.287 0.084 0.000 0.819 91 K CB 2.089 34.649 32.500 0.099 0.000 1.333 91 K HN -0.034 nan 8.250 nan 0.000 0.434 92 T N 3.083 117.665 114.554 0.047 0.000 2.847 92 T HA 0.426 4.776 4.350 0.000 0.000 0.291 92 T C -2.363 172.343 174.700 0.009 0.000 0.998 92 T CA -1.235 60.880 62.100 0.026 0.000 0.967 92 T CB 1.649 70.524 68.868 0.011 0.000 0.954 92 T HN 0.239 nan 8.240 nan 0.000 0.441 93 P HA 0.257 nan 4.420 nan 0.000 0.273 93 P C -0.017 177.328 177.300 0.075 0.000 1.250 93 P CA -0.733 62.357 63.100 -0.016 0.000 0.793 93 P CB 0.477 32.142 31.700 -0.060 0.000 1.011 94 N N -0.381 118.387 118.700 0.114 0.000 2.441 94 N HA 0.108 4.848 4.740 0.000 0.000 0.251 94 N C -0.090 175.628 175.510 0.346 0.000 1.242 94 N CA 0.322 53.537 53.050 0.274 0.000 0.898 94 N CB -0.061 38.663 38.487 0.395 0.000 1.100 94 N HN 0.220 nan 8.380 nan 0.000 0.443 95 S N 1.570 117.482 115.700 0.353 0.000 2.462 95 S HA 0.454 4.924 4.470 0.000 0.000 0.294 95 S C 0.070 174.886 174.600 0.360 0.000 1.144 95 S CA -0.836 57.594 58.200 0.383 0.000 1.088 95 S CB 0.108 63.565 63.200 0.427 0.000 1.009 95 S HN 0.349 nan 8.310 nan 0.000 0.484 96 I N 4.728 125.440 120.570 0.236 0.000 2.517 96 I HA 0.179 4.349 4.170 0.000 0.000 0.285 96 I C 1.148 177.285 176.117 0.033 0.000 1.106 96 I CA -0.201 61.132 61.300 0.054 0.000 1.402 96 I CB 0.999 39.019 38.000 0.035 0.000 1.399 96 I HN 0.847 nan 8.210 nan 0.000 0.535 97 A N 5.441 128.045 122.820 -0.360 0.000 2.013 97 A HA 0.710 5.030 4.320 0.000 0.000 0.204 97 A C 0.814 178.200 177.584 -0.329 0.000 1.262 97 A CA 0.673 52.315 52.037 -0.660 0.000 0.800 97 A CB 0.328 18.386 19.000 -1.570 0.000 0.909 97 A HN 0.750 nan 8.150 nan 0.000 0.472 98 A N -1.068 121.589 122.820 -0.273 0.000 2.609 98 A HA 0.716 5.036 4.320 0.000 0.000 0.291 98 A C -1.342 176.164 177.584 -0.130 0.000 1.096 98 A CA -0.251 51.686 52.037 -0.166 0.000 0.684 98 A CB 0.778 19.677 19.000 -0.167 0.000 1.282 98 A HN 0.728 nan 8.150 nan 0.000 0.412 99 I N 0.700 121.222 120.570 -0.080 0.000 2.722 99 I HA 0.688 4.858 4.170 0.000 0.000 0.295 99 I C -0.532 175.560 176.117 -0.041 0.000 1.161 99 I CA -0.255 61.010 61.300 -0.059 0.000 1.032 99 I CB 2.307 40.295 38.000 -0.020 0.000 1.244 99 I HN 0.959 nan 8.210 nan 0.000 0.421 100 S N 6.532 122.209 115.700 -0.038 0.000 2.536 100 S HA 0.821 5.291 4.470 0.000 0.000 0.287 100 S C -0.953 173.637 174.600 -0.016 0.000 1.101 100 S CA -0.819 57.365 58.200 -0.027 0.000 0.950 100 S CB 2.027 65.206 63.200 -0.034 0.000 1.056 100 S HN 0.595 nan 8.310 nan 0.000 0.481 101 M N 2.245 121.841 119.600 -0.007 0.000 2.464 101 M HA 0.623 5.103 4.480 0.000 0.000 0.308 101 M C -0.831 175.467 176.300 -0.003 0.000 1.127 101 M CA -0.208 55.093 55.300 0.001 0.000 0.913 101 M CB 2.539 35.145 32.600 0.011 0.000 1.689 101 M HN 0.890 nan 8.290 nan 0.000 0.445 102 K N 2.526 122.925 120.400 -0.003 0.000 2.569 102 K HA 0.614 4.934 4.320 0.000 0.000 0.259 102 K C -1.567 175.031 176.600 -0.003 0.000 0.932 102 K CA -0.534 55.750 56.287 -0.005 0.000 0.833 102 K CB 1.183 33.677 32.500 -0.009 0.000 1.340 102 K HN 0.848 nan 8.250 nan 0.000 0.429 103 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 -0.001 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667