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 1pzi_1_F 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 19.006 19.000 0.009 0.000 0.831 2 P HA 0.206 nan 4.420 nan 0.000 0.266 2 P C 0.203 177.509 177.300 0.010 0.000 1.193 2 P CA 0.462 63.571 63.100 0.015 0.000 0.770 2 P CB 0.433 32.150 31.700 0.028 0.000 0.836 3 Q N -0.416 119.387 119.800 0.005 0.000 2.280 3 Q HA 0.106 4.445 4.340 -0.002 0.000 0.228 3 Q C 0.427 176.427 176.000 -0.002 0.000 0.857 3 Q CA 0.482 56.286 55.803 0.002 0.000 0.939 3 Q CB 0.614 29.352 28.738 -0.001 0.000 1.114 3 Q HN 0.697 nan 8.270 nan 0.000 0.514 4 T N -3.312 111.240 114.554 -0.003 0.000 2.883 4 T HA 0.407 4.756 4.350 -0.002 0.000 0.296 4 T C 0.677 175.371 174.700 -0.010 0.000 1.117 4 T CA -0.800 61.294 62.100 -0.009 0.000 1.006 4 T CB 1.393 70.254 68.868 -0.013 0.000 1.191 4 T HN 0.055 nan 8.240 nan 0.000 0.508 5 I N 0.566 121.124 120.570 -0.020 0.000 2.454 5 I HA -0.121 4.048 4.170 -0.002 0.000 0.254 5 I C 2.079 178.177 176.117 -0.032 0.000 1.156 5 I CA 1.492 62.773 61.300 -0.031 0.000 1.433 5 I CB -0.158 37.814 38.000 -0.046 0.000 1.082 5 I HN 0.850 nan 8.210 nan 0.000 0.432 6 T N 0.043 114.580 114.554 -0.028 0.000 2.812 6 T HA -0.179 4.169 4.350 -0.002 0.000 0.264 6 T C 1.722 176.414 174.700 -0.014 0.000 1.042 6 T CA 1.353 63.436 62.100 -0.028 0.000 1.140 6 T CB -0.144 68.706 68.868 -0.030 0.000 0.870 6 T HN 0.432 nan 8.240 nan 0.000 0.445 7 E N 0.588 120.783 120.200 -0.007 0.000 2.038 7 E HA -0.130 4.219 4.350 -0.002 0.000 0.195 7 E C 2.191 178.803 176.600 0.019 0.000 1.000 7 E CA 0.970 57.371 56.400 0.001 0.000 0.803 7 E CB -0.218 29.482 29.700 0.000 0.000 0.750 7 E HN 0.355 nan 8.360 nan 0.000 0.448 8 L N 0.316 121.558 121.223 0.031 0.000 2.012 8 L HA -0.236 4.103 4.340 -0.002 0.000 0.210 8 L C 2.666 179.623 176.870 0.144 0.000 1.073 8 L CA 1.662 56.552 54.840 0.083 0.000 0.748 8 L CB -0.352 41.741 42.059 0.056 0.000 0.891 8 L HN 0.344 nan 8.230 nan 0.000 0.431 9 c N -0.674 117.958 118.600 0.054 0.000 2.425 9 c HA -0.133 4.436 4.570 -0.002 0.000 0.277 9 c C 2.995 177.141 174.090 0.094 0.000 1.280 9 c CA 1.389 57.735 56.329 0.028 0.000 1.744 9 c CB -0.863 41.609 42.510 -0.063 0.000 1.989 9 c HN 0.667 nan 8.230 nan 0.000 0.491 10 S N 0.270 116.001 115.700 0.050 0.000 2.474 10 S HA -0.119 4.350 4.470 -0.002 0.000 0.235 10 S C 1.433 176.042 174.600 0.016 0.000 0.997 10 S CA 0.942 59.159 58.200 0.028 0.000 0.949 10 S CB -0.426 62.775 63.200 0.002 0.000 0.766 10 S HN 0.728 nan 8.310 nan 0.000 0.517 11 E N -0.410 119.792 120.200 0.004 0.000 2.482 11 E HA 0.014 4.363 4.350 -0.002 0.000 0.196 11 E C -0.636 175.740 176.600 -0.372 0.000 1.047 11 E CA 0.487 56.764 56.400 -0.204 0.000 0.869 11 E CB 0.169 29.667 29.700 -0.335 0.000 0.836 11 E HN 0.536 nan 8.360 nan 0.000 0.520 12 Y N -0.246 120.066 120.300 0.021 0.000 2.509 12 Y HA 0.364 4.914 4.550 0.001 0.000 0.341 12 Y C 0.668 176.612 175.900 0.072 0.000 1.038 12 Y CA -1.293 56.849 58.100 0.070 0.000 1.089 12 Y CB 0.890 39.412 38.460 0.105 0.000 1.241 12 Y HN -0.273 nan 8.280 nan 0.000 0.468 13 R N 1.232 121.891 120.500 0.266 0.000 2.560 13 R HA 0.208 4.547 4.340 -0.002 0.000 0.270 13 R C 0.058 176.513 176.300 0.258 0.000 1.074 13 R CA -0.452 55.765 56.100 0.195 0.000 1.140 13 R CB 0.120 30.506 30.300 0.145 0.000 1.073 13 R HN 0.852 nan 8.270 nan 0.000 0.527 14 N N -0.335 118.480 118.700 0.191 0.000 2.735 14 N HA -0.179 4.560 4.740 -0.002 0.000 0.248 14 N C -0.446 175.202 175.510 0.230 0.000 1.083 14 N CA 1.571 54.749 53.050 0.215 0.000 0.703 14 N CB -1.217 37.417 38.487 0.245 0.000 1.005 14 N HN 0.797 nan 8.380 nan 0.000 0.550 15 T N -2.628 111.992 114.554 0.111 0.000 2.916 15 T HA 0.702 5.051 4.350 -0.002 0.000 0.292 15 T C -0.324 174.376 174.700 0.001 0.000 1.064 15 T CA -0.771 61.320 62.100 -0.016 0.000 1.011 15 T CB 3.245 71.998 68.868 -0.191 0.000 1.152 15 T HN 0.315 nan 8.240 nan 0.000 0.510 16 Q N 0.651 120.442 119.800 -0.015 0.000 2.575 16 Q HA 0.525 4.864 4.340 -0.002 0.000 0.290 16 Q C -1.672 174.301 176.000 -0.045 0.000 0.963 16 Q CA -1.231 54.550 55.803 -0.037 0.000 0.783 16 Q CB 1.393 30.097 28.738 -0.056 0.000 1.467 16 Q HN 0.572 nan 8.270 nan 0.000 0.402 17 I N 2.016 122.528 120.570 -0.095 0.000 2.365 17 I HA 0.289 4.458 4.170 -0.002 0.000 0.291 17 I C -0.814 175.215 176.117 -0.146 0.000 1.004 17 I CA -0.426 60.824 61.300 -0.084 0.000 1.311 17 I CB 0.223 38.170 38.000 -0.088 0.000 1.401 17 I HN 0.618 nan 8.210 nan 0.000 0.491 18 Y N 3.716 123.955 120.300 -0.102 0.000 2.331 18 Y HA 0.241 4.792 4.550 0.001 0.000 0.338 18 Y C 0.731 176.557 175.900 -0.122 0.000 0.976 18 Y CA -0.415 57.640 58.100 -0.075 0.000 1.137 18 Y CB 1.530 39.966 38.460 -0.039 0.000 1.172 18 Y HN 0.413 nan 8.280 nan 0.000 0.478 19 T N 5.664 120.220 114.554 0.003 0.000 2.723 19 T HA 0.207 4.556 4.350 -0.002 0.000 0.297 19 T C 1.129 175.796 174.700 -0.054 0.000 0.925 19 T CA -0.195 61.881 62.100 -0.040 0.000 1.030 19 T CB 0.370 69.210 68.868 -0.046 0.000 0.905 19 T HN 0.475 nan 8.240 nan 0.000 0.502 20 I N 2.522 123.010 120.570 -0.137 0.000 2.512 20 I HA 0.093 4.261 4.170 -0.002 0.000 0.247 20 I C 1.544 177.554 176.117 -0.178 0.000 1.094 20 I CA 0.564 61.703 61.300 -0.269 0.000 1.427 20 I CB -1.093 36.574 38.000 -0.556 0.000 1.149 20 I HN 0.817 nan 8.210 nan 0.000 0.438 21 N N 2.442 121.070 118.700 -0.121 0.000 2.688 21 N HA -0.223 4.516 4.740 -0.002 0.000 0.258 21 N C -0.790 174.697 175.510 -0.037 0.000 1.016 21 N CA 0.487 53.501 53.050 -0.060 0.000 0.747 21 N CB -0.466 37.997 38.487 -0.039 0.000 0.895 21 N HN 0.439 nan 8.380 nan 0.000 0.543 22 D N -0.146 120.238 120.400 -0.027 0.000 2.685 22 D HA 0.160 4.799 4.640 -0.002 0.000 0.236 22 D C -1.049 175.361 176.300 0.184 0.000 1.233 22 D CA -0.596 53.441 54.000 0.061 0.000 0.760 22 D CB 1.075 41.915 40.800 0.067 0.000 1.410 22 D HN 0.332 nan 8.370 nan 0.000 0.439 23 K N 1.508 122.026 120.400 0.197 0.000 2.219 23 K HA 0.437 4.756 4.320 -0.002 0.000 0.258 23 K C 0.185 177.000 176.600 0.359 0.000 1.008 23 K CA -0.539 55.879 56.287 0.219 0.000 0.928 23 K CB 0.797 33.353 32.500 0.094 0.000 0.983 23 K HN 0.391 nan 8.250 nan 0.000 0.484 24 I N 2.650 123.377 120.570 0.261 0.000 2.618 24 I HA -0.122 4.047 4.170 -0.002 0.000 0.284 24 I C 1.295 177.491 176.117 0.132 0.000 1.146 24 I CA -0.272 61.057 61.300 0.048 0.000 1.425 24 I CB 0.649 38.720 38.000 0.117 0.000 1.383 24 I HN 0.669 nan 8.210 nan 0.000 0.562 25 L N 6.087 127.319 121.223 0.014 0.000 2.127 25 L HA 0.095 4.433 4.340 -0.002 0.000 0.203 25 L C 0.904 177.860 176.870 0.142 0.000 1.080 25 L CA 1.285 56.184 54.840 0.098 0.000 0.768 25 L CB -0.015 42.078 42.059 0.057 0.000 0.924 25 L HN 0.737 nan 8.230 nan 0.000 0.444 26 S N -1.848 113.847 115.700 -0.008 0.000 2.546 26 S HA 0.468 4.937 4.470 -0.002 0.000 0.274 26 S C -1.257 173.200 174.600 -0.239 0.000 1.121 26 S CA -0.601 57.536 58.200 -0.106 0.000 0.887 26 S CB 1.283 64.427 63.200 -0.093 0.000 1.094 26 S HN 0.210 nan 8.310 nan 0.000 0.474 27 Y N 1.539 121.481 120.300 -0.598 0.000 2.361 27 Y HA 0.663 5.211 4.550 -0.002 0.000 0.337 27 Y C -0.964 174.730 175.900 -0.344 0.000 0.965 27 Y CA -0.173 57.613 58.100 -0.525 0.000 1.091 27 Y CB 2.095 40.056 38.460 -0.832 0.000 1.182 27 Y HN 0.850 nan 8.280 nan 0.000 0.450 28 T N 6.368 120.479 114.554 -0.738 0.000 2.861 28 T HA 0.345 4.694 4.350 -0.002 0.000 0.287 28 T C -1.537 172.730 174.700 -0.721 0.000 1.003 28 T CA -0.816 60.950 62.100 -0.557 0.000 0.977 28 T CB 1.558 70.240 68.868 -0.310 0.000 0.996 28 T HN 0.699 nan 8.240 nan 0.000 0.448 29 E N 1.475 121.390 120.200 -0.475 0.000 2.292 29 E HA 0.557 4.906 4.350 -0.002 0.000 0.272 29 E C -1.425 175.083 176.600 -0.154 0.000 0.881 29 E CA -0.591 55.615 56.400 -0.324 0.000 0.754 29 E CB 1.671 31.252 29.700 -0.198 0.000 1.201 29 E HN 0.539 nan 8.360 nan 0.000 0.425 30 S N 4.086 119.717 115.700 -0.115 0.000 2.521 30 S HA 0.388 4.857 4.470 -0.002 0.000 0.295 30 S C 0.168 174.739 174.600 -0.049 0.000 1.098 30 S CA -0.665 57.490 58.200 -0.074 0.000 0.999 30 S CB 0.901 64.057 63.200 -0.073 0.000 1.034 30 S HN 0.656 nan 8.310 nan 0.000 0.483 31 M N 3.556 123.136 119.600 -0.034 0.000 2.405 31 M HA 0.589 5.067 4.480 -0.002 0.000 0.292 31 M C 0.391 176.677 176.300 -0.023 0.000 1.111 31 M CA -0.600 54.686 55.300 -0.024 0.000 0.979 31 M CB 0.259 32.850 32.600 -0.015 0.000 1.426 31 M HN 0.482 nan 8.290 nan 0.000 0.509 32 A N 1.498 124.302 122.820 -0.028 0.000 2.445 32 A HA 0.616 4.935 4.320 -0.002 0.000 0.242 32 A C 0.782 178.352 177.584 -0.023 0.000 1.075 32 A CA 0.003 52.026 52.037 -0.024 0.000 0.777 32 A CB -0.135 18.849 19.000 -0.027 0.000 1.013 32 A HN 0.602 nan 8.150 nan 0.000 0.493 33 G N 0.668 109.457 108.800 -0.019 0.000 2.340 33 G HA2 0.408 4.367 3.960 -0.002 0.000 0.245 33 G HA3 0.408 4.367 3.960 -0.002 0.000 0.245 33 G C 0.507 175.396 174.900 -0.019 0.000 1.294 33 G CA 0.092 45.181 45.100 -0.018 0.000 0.896 33 G HN 0.892 nan 8.290 nan 0.000 0.522 34 K N 0.301 120.690 120.400 -0.020 0.000 3.553 34 K HA -0.138 4.181 4.320 -0.002 0.000 0.303 34 K C 0.803 177.390 176.600 -0.022 0.000 1.327 34 K CA 1.144 57.419 56.287 -0.019 0.000 0.983 34 K CB -0.813 31.677 32.500 -0.016 0.000 1.275 34 K HN 0.568 nan 8.250 nan 0.000 0.453 35 R N 1.121 121.605 120.500 -0.026 0.000 2.734 35 R HA 0.155 4.494 4.340 -0.002 0.000 0.395 35 R C -0.739 175.538 176.300 -0.038 0.000 1.096 35 R CA -0.231 55.850 56.100 -0.032 0.000 1.071 35 R CB 0.407 30.687 30.300 -0.033 0.000 1.348 35 R HN 0.145 nan 8.270 nan 0.000 0.600 36 E N 2.271 122.449 120.200 -0.036 0.000 1.865 36 E HA 0.187 4.536 4.350 -0.002 0.000 0.269 36 E C 0.550 177.123 176.600 -0.045 0.000 1.177 36 E CA 0.151 56.528 56.400 -0.039 0.000 0.932 36 E CB 0.316 29.996 29.700 -0.035 0.000 1.066 36 E HN 0.287 nan 8.360 nan 0.000 0.405 37 M N -1.169 118.398 119.600 -0.055 0.000 2.813 37 M HA 0.674 5.153 4.480 -0.002 0.000 0.270 37 M C -1.397 174.845 176.300 -0.098 0.000 1.267 37 M CA -1.209 54.055 55.300 -0.059 0.000 0.822 37 M CB 1.583 34.154 32.600 -0.050 0.000 1.671 37 M HN -0.039 nan 8.290 nan 0.000 0.468 38 V N 1.535 121.389 119.914 -0.100 0.000 2.735 38 V HA 0.661 4.780 4.120 -0.002 0.000 0.310 38 V C -0.995 175.007 176.094 -0.153 0.000 1.061 38 V CA -0.524 61.662 62.300 -0.190 0.000 0.913 38 V CB 2.285 34.029 31.823 -0.132 0.000 1.005 38 V HN 0.738 nan 8.190 nan 0.000 0.428 39 I N 5.574 126.002 120.570 -0.237 0.000 2.498 39 I HA 0.590 4.759 4.170 -0.002 0.000 0.290 39 I C -0.520 175.485 176.117 -0.187 0.000 1.032 39 I CA -0.524 60.682 61.300 -0.157 0.000 1.073 39 I CB 1.881 39.789 38.000 -0.152 0.000 1.251 39 I HN 0.590 nan 8.210 nan 0.000 0.426 40 I N 2.456 122.969 120.570 -0.095 0.000 2.740 40 I HA 0.854 5.023 4.170 -0.002 0.000 0.303 40 I C -0.320 175.686 176.117 -0.186 0.000 1.044 40 I CA -0.348 60.864 61.300 -0.147 0.000 1.064 40 I CB 2.363 40.298 38.000 -0.110 0.000 1.249 40 I HN 0.577 nan 8.210 nan 0.000 0.433 41 T N 0.466 114.833 114.554 -0.312 0.000 2.906 41 T HA 0.729 5.078 4.350 -0.002 0.000 0.295 41 T C -0.947 173.466 174.700 -0.478 0.000 1.075 41 T CA -0.556 61.381 62.100 -0.272 0.000 1.005 41 T CB 1.709 70.494 68.868 -0.137 0.000 1.136 41 T HN 0.475 nan 8.240 nan 0.000 0.498 42 F N 0.294 120.287 119.950 0.071 0.000 2.598 42 F HA 0.604 5.131 4.527 -0.001 0.000 0.327 42 F C 1.652 177.485 175.800 0.056 0.000 1.057 42 F CA -1.422 56.632 58.000 0.089 0.000 0.957 42 F CB 2.089 41.164 39.000 0.124 0.000 1.278 42 F HN 0.655 nan 8.300 nan 0.000 0.484 43 K N 0.269 120.830 120.400 0.267 0.000 2.209 43 K HA -0.140 4.179 4.320 -0.002 0.000 0.204 43 K C 1.747 178.424 176.600 0.128 0.000 1.048 43 K CA 1.676 58.054 56.287 0.151 0.000 0.940 43 K CB -0.105 32.472 32.500 0.129 0.000 0.729 43 K HN 0.753 nan 8.250 nan 0.000 0.451 44 S N -1.010 114.787 115.700 0.161 0.000 2.442 44 S HA -0.039 4.430 4.470 -0.002 0.000 0.236 44 S C 1.484 176.137 174.600 0.088 0.000 1.007 44 S CA 1.088 59.356 58.200 0.115 0.000 0.965 44 S CB -0.179 63.093 63.200 0.121 0.000 0.773 44 S HN 0.540 nan 8.310 nan 0.000 0.504 45 G N 0.443 109.297 108.800 0.091 0.000 2.201 45 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.212 45 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.212 45 G C -0.325 174.566 174.900 -0.015 0.000 0.994 45 G CA -0.130 44.990 45.100 0.033 0.000 0.644 45 G HN 0.593 nan 8.290 nan 0.000 0.508 46 E N 1.468 121.676 120.200 0.013 0.000 2.344 46 E HA 0.487 4.836 4.350 -0.002 0.000 0.270 46 E C -0.148 176.273 176.600 -0.299 0.000 1.021 46 E CA 0.449 56.735 56.400 -0.190 0.000 0.887 46 E CB 0.844 30.490 29.700 -0.090 0.000 0.997 46 E HN 0.150 nan 8.360 nan 0.000 0.429 47 T N 3.393 117.609 114.554 -0.565 0.000 2.823 47 T HA 0.554 4.903 4.350 -0.002 0.000 0.279 47 T C -0.864 173.388 174.700 -0.746 0.000 0.998 47 T CA -0.570 61.256 62.100 -0.456 0.000 0.994 47 T CB 0.376 69.091 68.868 -0.254 0.000 0.960 47 T HN 0.211 nan 8.240 nan 0.000 0.448 48 F N 1.402 121.337 119.950 -0.027 0.000 2.599 48 F HA 0.546 5.071 4.527 -0.003 0.000 0.311 48 F C 0.062 175.851 175.800 -0.017 0.000 1.076 48 F CA -1.152 56.840 58.000 -0.014 0.000 0.937 48 F CB 2.036 41.052 39.000 0.026 0.000 1.282 48 F HN 0.484 nan 8.300 nan 0.000 0.460 49 Q N 0.165 120.088 119.800 0.205 0.000 2.399 49 Q HA 0.851 5.190 4.340 -0.002 0.000 0.276 49 Q C -1.913 174.165 176.000 0.130 0.000 1.098 49 Q CA -1.182 54.686 55.803 0.109 0.000 0.827 49 Q CB 2.569 31.346 28.738 0.064 0.000 1.386 49 Q HN 0.420 nan 8.270 nan 0.000 0.443 50 V N 1.752 121.715 119.914 0.082 0.000 2.370 50 V HA 0.226 4.344 4.120 -0.002 0.000 0.279 50 V C -0.139 175.991 176.094 0.060 0.000 1.029 50 V CA -0.561 61.793 62.300 0.090 0.000 0.870 50 V CB 1.103 32.964 31.823 0.063 0.000 0.984 50 V HN 0.762 nan 8.190 nan 0.000 0.451 51 E N 2.483 122.736 120.200 0.089 0.000 2.390 51 E HA 0.281 4.630 4.350 -0.002 0.000 0.261 51 E C -0.471 176.122 176.600 -0.011 0.000 1.076 51 E CA -0.558 55.878 56.400 0.060 0.000 0.905 51 E CB 1.362 31.136 29.700 0.124 0.000 0.984 51 E HN 0.497 nan 8.360 nan 0.000 0.427 52 V N 4.047 123.951 119.914 -0.017 0.000 2.644 52 V HA -0.035 4.084 4.120 -0.002 0.000 0.305 52 V C -2.020 174.010 176.094 -0.106 0.000 1.053 52 V CA -0.908 61.361 62.300 -0.050 0.000 1.186 52 V CB -0.255 31.551 31.823 -0.028 0.000 0.895 52 V HN 0.617 nan 8.190 nan 0.000 0.490 53 P HA 0.359 nan 4.420 nan 0.000 0.267 53 P C 0.230 177.466 177.300 -0.106 0.000 1.205 53 P CA 0.571 63.481 63.100 -0.317 0.000 0.765 53 P CB 0.678 32.248 31.700 -0.217 0.000 0.828 54 G N 0.445 109.275 108.800 0.051 0.000 2.749 54 G HA2 0.280 4.239 3.960 -0.002 0.000 0.300 54 G HA3 0.280 4.239 3.960 -0.002 0.000 0.300 54 G C 0.581 175.570 174.900 0.147 0.000 1.352 54 G CA -0.415 44.756 45.100 0.118 0.000 0.789 54 G HN 0.200 nan 8.290 nan 0.000 0.509 55 S N 0.207 115.942 115.700 0.059 0.000 2.442 55 S HA -0.137 4.332 4.470 -0.002 0.000 0.236 55 S C 2.321 176.913 174.600 -0.013 0.000 1.007 55 S CA 1.735 59.948 58.200 0.021 0.000 0.965 55 S CB -0.090 63.110 63.200 -0.001 0.000 0.773 55 S HN 0.672 nan 8.310 nan 0.000 0.504 56 Q N 0.964 120.727 119.800 -0.062 0.000 2.435 56 Q HA -0.023 4.316 4.340 -0.002 0.000 0.207 56 Q C -0.471 175.340 176.000 -0.316 0.000 0.956 56 Q CA 0.872 56.547 55.803 -0.214 0.000 0.917 56 Q CB -0.431 28.106 28.738 -0.335 0.000 0.997 56 Q HN 0.559 nan 8.270 nan 0.000 0.497 57 H N 1.460 120.475 119.070 -0.091 0.000 2.487 57 H HA 0.430 4.986 4.556 0.000 0.000 0.333 57 H C 0.277 175.586 175.328 -0.033 0.000 1.114 57 H CA -0.544 55.461 56.048 -0.071 0.000 1.310 57 H CB 1.152 30.878 29.762 -0.059 0.000 1.462 57 H HN 0.302 nan 8.280 nan 0.000 0.516 58 I N -1.080 119.540 120.570 0.082 0.000 2.934 58 I HA 0.262 4.431 4.170 -0.002 0.000 0.315 58 I C 0.408 176.569 176.117 0.074 0.000 0.997 58 I CA -0.768 60.570 61.300 0.063 0.000 1.184 58 I CB 1.227 39.258 38.000 0.051 0.000 1.400 58 I HN 0.398 nan 8.210 nan 0.000 0.549 59 D N 1.556 121.987 120.400 0.052 0.000 2.149 59 D HA -0.169 4.470 4.640 -0.002 0.000 0.198 59 D C 2.280 178.607 176.300 0.044 0.000 0.990 59 D CA 2.053 56.078 54.000 0.042 0.000 0.839 59 D CB -0.160 40.658 40.800 0.031 0.000 0.948 59 D HN 0.784 nan 8.370 nan 0.000 0.460 60 S N 0.125 115.856 115.700 0.051 0.000 2.447 60 S HA -0.143 4.326 4.470 -0.002 0.000 0.233 60 S C 1.776 176.413 174.600 0.062 0.000 1.006 60 S CA 0.653 58.885 58.200 0.052 0.000 0.957 60 S CB -0.271 62.964 63.200 0.058 0.000 0.773 60 S HN 0.297 nan 8.310 nan 0.000 0.507 61 Q N 0.725 120.572 119.800 0.080 0.000 2.389 61 Q HA 0.134 4.473 4.340 -0.002 0.000 0.204 61 Q C 1.942 177.976 176.000 0.057 0.000 0.944 61 Q CA 0.497 56.360 55.803 0.100 0.000 0.908 61 Q CB -0.051 28.792 28.738 0.175 0.000 1.002 61 Q HN 0.590 nan 8.270 nan 0.000 0.493 62 K N 0.860 121.278 120.400 0.030 0.000 2.026 62 K HA -0.148 4.170 4.320 -0.002 0.000 0.208 62 K C 1.905 178.501 176.600 -0.007 0.000 1.048 62 K CA 1.169 57.450 56.287 -0.011 0.000 0.929 62 K CB 0.061 32.556 32.500 -0.008 0.000 0.713 62 K HN 0.036 nan 8.250 nan 0.000 0.439 63 K N 0.156 120.562 120.400 0.011 0.000 2.097 63 K HA -0.074 4.245 4.320 -0.002 0.000 0.205 63 K C 2.147 178.758 176.600 0.019 0.000 1.050 63 K CA 1.048 57.343 56.287 0.013 0.000 0.938 63 K CB -0.047 32.463 32.500 0.017 0.000 0.718 63 K HN 0.129 nan 8.250 nan 0.000 0.442 64 A N 1.425 124.264 122.820 0.031 0.000 1.930 64 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 64 A C 2.062 179.672 177.584 0.042 0.000 1.175 64 A CA 1.112 53.175 52.037 0.043 0.000 0.627 64 A CB -0.483 18.555 19.000 0.063 0.000 0.815 64 A HN 0.154 nan 8.150 nan 0.000 0.443 65 I N -0.251 120.335 120.570 0.028 0.000 2.127 65 I HA -0.245 3.924 4.170 -0.002 0.000 0.241 65 I C 2.470 178.592 176.117 0.008 0.000 1.075 65 I CA 1.405 62.709 61.300 0.007 0.000 1.334 65 I CB -0.310 37.643 38.000 -0.079 0.000 1.040 65 I HN 0.273 nan 8.210 nan 0.000 0.405 66 E N 0.429 120.630 120.200 0.001 0.000 2.077 66 E HA -0.246 4.103 4.350 -0.002 0.000 0.193 66 E C 2.121 178.735 176.600 0.023 0.000 0.989 66 E CA 1.018 57.423 56.400 0.009 0.000 0.800 66 E CB -0.444 29.259 29.700 0.004 0.000 0.746 66 E HN 0.434 nan 8.360 nan 0.000 0.452 67 R N 0.219 120.734 120.500 0.025 0.000 2.073 67 R HA -0.154 4.185 4.340 -0.002 0.000 0.234 67 R C 2.337 178.660 176.300 0.037 0.000 1.134 67 R CA 1.815 57.932 56.100 0.029 0.000 0.952 67 R CB -0.239 30.078 30.300 0.027 0.000 0.850 67 R HN 0.078 nan 8.270 nan 0.000 0.433 68 M N 1.334 120.960 119.600 0.043 0.000 2.108 68 M HA -0.155 4.324 4.480 -0.002 0.000 0.261 68 M C 1.684 178.025 176.300 0.068 0.000 1.066 68 M CA 1.860 57.191 55.300 0.053 0.000 1.107 68 M CB -0.082 32.554 32.600 0.061 0.000 1.356 68 M HN 0.051 nan 8.290 nan 0.000 0.406 69 K N -0.181 120.260 120.400 0.068 0.000 2.063 69 K HA -0.176 4.143 4.320 -0.002 0.000 0.208 69 K C 1.656 178.318 176.600 0.103 0.000 1.048 69 K CA 1.624 57.968 56.287 0.095 0.000 0.928 69 K CB -0.462 32.081 32.500 0.072 0.000 0.713 69 K HN 0.389 nan 8.250 nan 0.000 0.442 70 D N 0.161 120.599 120.400 0.065 0.000 2.123 70 D HA -0.131 4.507 4.640 -0.002 0.000 0.196 70 D C 1.889 178.212 176.300 0.038 0.000 0.992 70 D CA 1.381 55.407 54.000 0.045 0.000 0.833 70 D CB -0.468 40.349 40.800 0.029 0.000 0.954 70 D HN 0.135 nan 8.370 nan 0.000 0.455 71 T N 0.857 115.438 114.554 0.046 0.000 2.777 71 T HA -0.034 4.315 4.350 -0.002 0.000 0.266 71 T C 2.184 176.918 174.700 0.055 0.000 1.040 71 T CA 0.508 62.633 62.100 0.041 0.000 1.141 71 T CB -0.206 68.687 68.868 0.041 0.000 0.868 71 T HN 0.111 nan 8.240 nan 0.000 0.444 72 L N 0.466 121.744 121.223 0.091 0.000 2.093 72 L HA -0.020 4.319 4.340 -0.002 0.000 0.208 72 L C 2.808 179.735 176.870 0.095 0.000 1.085 72 L CA 1.155 56.076 54.840 0.135 0.000 0.755 72 L CB -0.474 41.700 42.059 0.191 0.000 0.904 72 L HN 0.165 nan 8.230 nan 0.000 0.435 73 R N 0.870 121.375 120.500 0.008 0.000 2.070 73 R HA -0.195 4.144 4.340 -0.002 0.000 0.233 73 R C 2.378 178.584 176.300 -0.157 0.000 1.137 73 R CA 1.772 57.685 56.100 -0.311 0.000 0.945 73 R CB -0.314 29.827 30.300 -0.265 0.000 0.845 73 R HN 0.305 nan 8.270 nan 0.000 0.430 74 I N 0.688 121.219 120.570 -0.064 0.000 2.493 74 I HA -0.200 3.969 4.170 -0.002 0.000 0.254 74 I C 1.334 177.436 176.117 -0.026 0.000 1.160 74 I CA 1.417 62.691 61.300 -0.043 0.000 1.445 74 I CB -0.033 37.952 38.000 -0.025 0.000 1.086 74 I HN 0.305 nan 8.210 nan 0.000 0.433 75 T N 0.219 114.777 114.554 0.007 0.000 2.708 75 T HA -0.264 4.085 4.350 -0.002 0.000 0.266 75 T C 1.613 176.326 174.700 0.022 0.000 1.037 75 T CA 1.891 64.007 62.100 0.027 0.000 1.146 75 T CB -0.504 68.405 68.868 0.069 0.000 0.865 75 T HN 0.515 nan 8.240 nan 0.000 0.435 76 Y N 1.684 121.944 120.300 -0.065 0.000 2.145 76 Y HA -0.060 4.489 4.550 -0.002 0.000 0.286 76 Y C 1.956 177.807 175.900 -0.082 0.000 1.145 76 Y CA 1.169 59.225 58.100 -0.074 0.000 1.148 76 Y CB -0.521 37.856 38.460 -0.137 0.000 0.981 76 Y HN 0.128 nan 8.280 nan 0.000 0.507 77 L N -0.374 120.735 121.223 -0.191 0.000 2.156 77 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 77 L C 2.137 178.875 176.870 -0.220 0.000 1.095 77 L CA 1.716 56.419 54.840 -0.229 0.000 0.770 77 L CB -0.719 41.293 42.059 -0.079 0.000 0.914 77 L HN 0.389 nan 8.230 nan 0.000 0.439 78 T N -4.431 110.030 114.554 -0.155 0.000 3.144 78 T HA 0.077 4.426 4.350 -0.002 0.000 0.249 78 T C 0.601 175.231 174.700 -0.116 0.000 1.089 78 T CA -0.267 61.767 62.100 -0.110 0.000 0.989 78 T CB -0.058 68.773 68.868 -0.062 0.000 0.992 78 T HN 0.352 nan 8.240 nan 0.000 0.540 79 E N 0.673 120.765 120.200 -0.179 0.000 2.440 79 E HA -0.151 4.198 4.350 -0.002 0.000 0.246 79 E C -0.694 175.876 176.600 -0.051 0.000 1.165 79 E CA 0.431 56.749 56.400 -0.137 0.000 0.726 79 E CB -2.277 27.352 29.700 -0.120 0.000 1.271 79 E HN 0.506 nan 8.360 nan 0.000 0.397 80 T N 1.112 115.648 114.554 -0.030 0.000 2.851 80 T HA 0.140 4.489 4.350 -0.002 0.000 0.298 80 T C 0.452 175.177 174.700 0.042 0.000 0.977 80 T CA -0.211 61.891 62.100 0.004 0.000 1.126 80 T CB 0.856 69.727 68.868 0.006 0.000 0.916 80 T HN 0.061 nan 8.240 nan 0.000 0.529 81 K N 3.393 123.816 120.400 0.038 0.000 2.379 81 K HA 0.247 4.566 4.320 -0.002 0.000 0.284 81 K C -0.068 176.563 176.600 0.051 0.000 1.044 81 K CA -0.088 56.231 56.287 0.053 0.000 0.974 81 K CB 0.450 32.966 32.500 0.028 0.000 0.962 81 K HN 0.535 nan 8.250 nan 0.000 0.474 82 I N 3.033 123.650 120.570 0.077 0.000 2.395 82 I HA -0.060 4.109 4.170 -0.002 0.000 0.289 82 I C 1.145 177.247 176.117 -0.024 0.000 1.023 82 I CA -0.048 61.279 61.300 0.045 0.000 1.350 82 I CB 1.278 39.341 38.000 0.105 0.000 1.409 82 I HN 0.721 nan 8.210 nan 0.000 0.507 83 D N 5.452 125.833 120.400 -0.031 0.000 2.178 83 D HA 0.056 4.695 4.640 -0.002 0.000 0.217 83 D C 0.187 176.441 176.300 -0.077 0.000 0.992 83 D CA 1.525 55.496 54.000 -0.048 0.000 0.895 83 D CB 0.463 41.243 40.800 -0.034 0.000 1.031 83 D HN 0.369 nan 8.370 nan 0.000 0.453 84 K N -0.485 119.871 120.400 -0.074 0.000 2.385 84 K HA 0.590 4.909 4.320 -0.002 0.000 0.248 84 K C -1.040 175.491 176.600 -0.115 0.000 0.955 84 K CA -0.716 55.518 56.287 -0.089 0.000 0.816 84 K CB 2.615 35.073 32.500 -0.070 0.000 1.250 84 K HN 0.030 nan 8.250 nan 0.000 0.434 85 L N 1.309 122.442 121.223 -0.150 0.000 2.362 85 L HA 0.441 4.780 4.340 -0.002 0.000 0.275 85 L C -0.743 176.030 176.870 -0.162 0.000 0.998 85 L CA -1.042 53.673 54.840 -0.208 0.000 0.820 85 L CB 1.925 43.727 42.059 -0.427 0.000 1.270 85 L HN 0.689 nan 8.230 nan 0.000 0.415 86 c N 5.150 123.639 118.600 -0.186 0.000 2.325 86 c HA 0.725 5.294 4.570 -0.002 0.000 0.347 86 c C 0.170 174.081 174.090 -0.298 0.000 1.263 86 c CA -0.437 55.762 56.329 -0.217 0.000 1.806 86 c CB -0.105 42.250 42.510 -0.258 0.000 2.405 86 c HN 0.594 nan 8.230 nan 0.000 0.537 87 V N 4.656 124.442 119.914 -0.214 0.000 2.914 87 V HA 0.686 4.805 4.120 -0.002 0.000 0.314 87 V C -0.714 175.287 176.094 -0.156 0.000 1.084 87 V CA -0.936 61.272 62.300 -0.155 0.000 0.963 87 V CB 1.606 33.470 31.823 0.068 0.000 1.025 87 V HN 0.917 nan 8.190 nan 0.000 0.432 88 W N 3.372 124.712 121.300 0.066 0.000 2.311 88 W HA 0.316 4.973 4.660 -0.006 0.000 0.310 88 W C 0.551 177.133 176.519 0.105 0.000 1.274 88 W CA -0.059 57.325 57.345 0.066 0.000 1.215 88 W CB 1.212 30.689 29.460 0.027 0.000 1.227 88 W HN 1.018 nan 8.180 nan 0.000 0.523 89 N N 0.990 119.871 118.700 0.301 0.000 2.280 89 N HA -0.148 4.591 4.740 -0.002 0.000 0.192 89 N C 0.408 176.027 175.510 0.182 0.000 1.109 89 N CA 0.128 53.319 53.050 0.236 0.000 0.855 89 N CB -0.403 38.211 38.487 0.212 0.000 0.974 89 N HN 0.262 nan 8.380 nan 0.000 0.482 90 N N -0.266 118.546 118.700 0.187 0.000 2.295 90 N HA 0.126 4.865 4.740 -0.002 0.000 0.221 90 N C -0.649 174.913 175.510 0.086 0.000 1.129 90 N CA -0.019 53.102 53.050 0.117 0.000 0.836 90 N CB 0.305 38.850 38.487 0.097 0.000 1.040 90 N HN -0.042 nan 8.380 nan 0.000 0.494 91 K N -0.842 119.624 120.400 0.109 0.000 2.477 91 K HA 0.552 4.871 4.320 -0.002 0.000 0.255 91 K C -1.340 175.304 176.600 0.073 0.000 0.952 91 K CA -0.403 55.930 56.287 0.078 0.000 0.826 91 K CB 2.015 34.567 32.500 0.087 0.000 1.331 91 K HN -0.073 nan 8.250 nan 0.000 0.437 92 T N 3.616 118.195 114.554 0.041 0.000 2.847 92 T HA 0.483 4.832 4.350 -0.002 0.000 0.291 92 T C -2.413 172.290 174.700 0.004 0.000 0.998 92 T CA -1.336 60.774 62.100 0.017 0.000 0.967 92 T CB 1.310 70.181 68.868 0.006 0.000 0.954 92 T HN 0.397 nan 8.240 nan 0.000 0.441 93 P HA 0.204 nan 4.420 nan 0.000 0.273 93 P C -0.091 177.239 177.300 0.049 0.000 1.250 93 P CA -0.592 62.492 63.100 -0.028 0.000 0.793 93 P CB 0.531 32.181 31.700 -0.083 0.000 1.011 94 N N -0.614 118.124 118.700 0.064 0.000 2.353 94 N HA 0.089 4.828 4.740 -0.002 0.000 0.248 94 N C 0.142 175.832 175.510 0.301 0.000 1.240 94 N CA 0.252 53.431 53.050 0.214 0.000 0.862 94 N CB 0.198 38.854 38.487 0.283 0.000 1.086 94 N HN 0.330 nan 8.380 nan 0.000 0.453 95 S N 2.046 117.940 115.700 0.323 0.000 2.462 95 S HA 0.375 4.844 4.470 -0.002 0.000 0.294 95 S C -0.223 174.592 174.600 0.359 0.000 1.144 95 S CA -0.842 57.570 58.200 0.353 0.000 1.088 95 S CB 0.417 63.850 63.200 0.388 0.000 1.009 95 S HN 0.328 nan 8.310 nan 0.000 0.484 96 I N 4.711 125.431 120.570 0.250 0.000 2.452 96 I HA 0.245 4.414 4.170 -0.002 0.000 0.287 96 I C 1.157 177.325 176.117 0.085 0.000 1.079 96 I CA -0.180 61.167 61.300 0.079 0.000 1.387 96 I CB 1.202 39.229 38.000 0.044 0.000 1.404 96 I HN 0.878 nan 8.210 nan 0.000 0.522 97 A N 5.398 128.021 122.820 -0.330 0.000 2.014 97 A HA 0.707 5.026 4.320 -0.002 0.000 0.210 97 A C 0.870 178.289 177.584 -0.274 0.000 1.188 97 A CA 0.820 52.509 52.037 -0.581 0.000 0.731 97 A CB 0.219 18.304 19.000 -1.525 0.000 0.858 97 A HN 0.751 nan 8.150 nan 0.000 0.464 98 A N -1.290 121.389 122.820 -0.235 0.000 2.601 98 A HA 0.683 5.002 4.320 -0.002 0.000 0.291 98 A C -1.323 176.191 177.584 -0.117 0.000 1.075 98 A CA -0.227 51.726 52.037 -0.140 0.000 0.671 98 A CB 0.580 19.494 19.000 -0.144 0.000 1.277 98 A HN 0.683 nan 8.150 nan 0.000 0.417 99 I N 0.611 121.139 120.570 -0.070 0.000 2.769 99 I HA 0.729 4.898 4.170 -0.002 0.000 0.298 99 I C -0.484 175.610 176.117 -0.039 0.000 1.128 99 I CA -0.305 60.962 61.300 -0.055 0.000 1.031 99 I CB 2.334 40.322 38.000 -0.020 0.000 1.235 99 I HN 1.030 nan 8.210 nan 0.000 0.423 100 S N 7.325 123.003 115.700 -0.037 0.000 2.569 100 S HA 0.820 5.289 4.470 -0.002 0.000 0.280 100 S C -0.836 173.755 174.600 -0.016 0.000 1.111 100 S CA -0.853 57.331 58.200 -0.025 0.000 0.887 100 S CB 2.009 65.190 63.200 -0.032 0.000 1.095 100 S HN 0.679 nan 8.310 nan 0.000 0.476 101 M N 0.822 120.418 119.600 -0.008 0.000 2.433 101 M HA 0.643 5.122 4.480 -0.002 0.000 0.290 101 M C -1.342 174.956 176.300 -0.004 0.000 1.173 101 M CA -0.745 54.554 55.300 -0.002 0.000 0.905 101 M CB 2.237 34.843 32.600 0.010 0.000 1.692 101 M HN 0.755 nan 8.290 nan 0.000 0.462 102 K N 1.695 122.092 120.400 -0.005 0.000 2.375 102 K HA 0.614 4.933 4.320 -0.002 0.000 0.249 102 K C -1.641 174.957 176.600 -0.004 0.000 0.942 102 K CA -0.518 55.766 56.287 -0.006 0.000 0.806 102 K CB 2.271 34.765 32.500 -0.010 0.000 1.227 102 K HN 0.841 nan 8.250 nan 0.000 0.430 103 N N 0.000 118.698 118.700 -0.004 0.000 1.763 103 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667