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 1ltb_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 0.000 177.593 177.584 0.016 0.000 1.274 1 A CA 0.000 52.046 52.037 0.016 0.000 0.836 1 A CB 0.000 19.013 19.000 0.021 0.000 0.831 2 P HA 0.156 nan 4.420 nan 0.000 0.265 2 P C -0.049 177.260 177.300 0.015 0.000 1.193 2 P CA 0.242 63.354 63.100 0.019 0.000 0.765 2 P CB 0.624 32.343 31.700 0.032 0.000 0.823 3 Q N 0.334 120.139 119.800 0.009 0.000 2.408 3 Q HA 0.069 4.409 4.340 0.000 0.000 0.205 3 Q C 0.582 176.584 176.000 0.002 0.000 0.919 3 Q CA 0.696 56.502 55.803 0.005 0.000 0.932 3 Q CB 0.381 29.120 28.738 0.002 0.000 1.058 3 Q HN 0.705 nan 8.270 nan 0.000 0.517 4 T N -3.618 110.938 114.554 0.002 0.000 2.841 4 T HA 0.355 4.705 4.350 0.000 0.000 0.296 4 T C 0.623 175.320 174.700 -0.005 0.000 1.166 4 T CA -0.807 61.290 62.100 -0.004 0.000 1.007 4 T CB 1.012 69.875 68.868 -0.007 0.000 1.253 4 T HN 0.034 nan 8.240 nan 0.000 0.511 5 I N 0.592 121.153 120.570 -0.015 0.000 2.454 5 I HA -0.136 4.034 4.170 0.000 0.000 0.254 5 I C 1.978 178.082 176.117 -0.021 0.000 1.156 5 I CA 1.520 62.805 61.300 -0.025 0.000 1.433 5 I CB -0.145 37.830 38.000 -0.042 0.000 1.082 5 I HN 0.856 nan 8.210 nan 0.000 0.432 6 T N -0.353 114.191 114.554 -0.018 0.000 2.896 6 T HA -0.148 4.202 4.350 0.000 0.000 0.263 6 T C 1.645 176.345 174.700 -0.001 0.000 1.050 6 T CA 1.216 63.308 62.100 -0.015 0.000 1.140 6 T CB -0.119 68.737 68.868 -0.019 0.000 0.877 6 T HN 0.451 nan 8.240 nan 0.000 0.457 7 E N 1.058 121.259 120.200 0.003 0.000 2.017 7 E HA -0.089 4.261 4.350 0.000 0.000 0.193 7 E C 2.153 178.770 176.600 0.028 0.000 0.997 7 E CA 0.849 57.255 56.400 0.009 0.000 0.804 7 E CB -0.261 29.443 29.700 0.006 0.000 0.757 7 E HN 0.385 nan 8.360 nan 0.000 0.448 8 L N 0.439 121.688 121.223 0.043 0.000 2.012 8 L HA -0.237 4.103 4.340 0.000 0.000 0.210 8 L C 2.622 179.591 176.870 0.165 0.000 1.073 8 L CA 1.783 56.682 54.840 0.099 0.000 0.748 8 L CB -0.390 41.718 42.059 0.081 0.000 0.891 8 L HN 0.429 nan 8.230 nan 0.000 0.431 9 c N -0.592 118.059 118.600 0.086 0.000 2.422 9 c HA -0.118 4.452 4.570 0.000 0.000 0.279 9 c C 3.010 177.174 174.090 0.123 0.000 1.305 9 c CA 1.321 57.699 56.329 0.082 0.000 1.757 9 c CB -0.864 41.636 42.510 -0.018 0.000 1.962 9 c HN 0.660 nan 8.230 nan 0.000 0.499 10 S N 0.274 116.014 115.700 0.068 0.000 2.447 10 S HA -0.117 4.353 4.470 0.000 0.000 0.233 10 S C 1.412 176.027 174.600 0.025 0.000 1.006 10 S CA 0.985 59.209 58.200 0.041 0.000 0.957 10 S CB -0.383 62.825 63.200 0.012 0.000 0.773 10 S HN 0.732 nan 8.310 nan 0.000 0.507 11 E N -0.347 119.853 120.200 -0.000 0.000 2.516 11 E HA 0.012 4.362 4.350 0.000 0.000 0.199 11 E C -0.704 175.628 176.600 -0.446 0.000 1.069 11 E CA 0.384 56.659 56.400 -0.208 0.000 0.876 11 E CB 0.116 29.633 29.700 -0.304 0.000 0.843 11 E HN 0.522 nan 8.360 nan 0.000 0.530 12 Y N -0.155 120.174 120.300 0.048 0.000 2.549 12 Y HA 0.388 4.938 4.550 0.000 0.000 0.339 12 Y C 0.401 176.361 175.900 0.099 0.000 1.053 12 Y CA -1.062 57.097 58.100 0.097 0.000 1.105 12 Y CB 1.269 39.808 38.460 0.131 0.000 1.258 12 Y HN -0.291 nan 8.280 nan 0.000 0.478 13 R N 0.902 121.564 120.500 0.271 0.000 2.428 13 R HA 0.302 4.642 4.340 0.000 0.000 0.294 13 R C -0.468 176.005 176.300 0.288 0.000 1.000 13 R CA -0.557 55.664 56.100 0.202 0.000 0.960 13 R CB 0.544 30.923 30.300 0.132 0.000 1.076 13 R HN 0.902 nan 8.270 nan 0.000 0.475 14 N N -0.836 117.997 118.700 0.223 0.000 2.815 14 N HA -0.180 4.560 4.740 0.000 0.000 0.249 14 N C -0.844 174.841 175.510 0.293 0.000 1.114 14 N CA 1.141 54.336 53.050 0.241 0.000 0.717 14 N CB -0.939 37.694 38.487 0.243 0.000 1.074 14 N HN 0.769 nan 8.380 nan 0.000 0.555 15 T N -1.808 112.860 114.554 0.190 0.000 2.948 15 T HA 0.687 5.037 4.350 0.000 0.000 0.285 15 T C -0.427 174.304 174.700 0.053 0.000 1.019 15 T CA -0.761 61.369 62.100 0.049 0.000 1.013 15 T CB 2.474 71.301 68.868 -0.068 0.000 1.117 15 T HN 0.280 nan 8.240 nan 0.000 0.533 16 Q N 0.518 120.336 119.800 0.031 0.000 2.438 16 Q HA 0.491 4.831 4.340 0.000 0.000 0.272 16 Q C -1.444 174.568 176.000 0.019 0.000 0.994 16 Q CA -1.139 54.678 55.803 0.022 0.000 0.887 16 Q CB 1.216 29.976 28.738 0.038 0.000 1.432 16 Q HN 0.530 nan 8.270 nan 0.000 0.392 17 I N 2.150 122.690 120.570 -0.050 0.000 2.696 17 I HA 0.226 4.396 4.170 0.000 0.000 0.284 17 I C -0.637 175.405 176.117 -0.126 0.000 1.129 17 I CA -0.011 61.259 61.300 -0.051 0.000 1.410 17 I CB 0.086 38.041 38.000 -0.074 0.000 1.399 17 I HN 0.670 nan 8.210 nan 0.000 0.579 18 Y N 2.509 122.743 120.300 -0.110 0.000 2.391 18 Y HA 0.280 4.830 4.550 0.000 0.000 0.341 18 Y C 0.268 176.090 175.900 -0.131 0.000 0.965 18 Y CA -0.744 57.297 58.100 -0.100 0.000 1.067 18 Y CB 1.966 40.355 38.460 -0.117 0.000 1.199 18 Y HN 0.390 nan 8.280 nan 0.000 0.450 19 T N 5.087 119.640 114.554 -0.002 0.000 2.781 19 T HA 0.288 4.638 4.350 0.000 0.000 0.305 19 T C 0.985 175.656 174.700 -0.047 0.000 1.001 19 T CA -0.362 61.715 62.100 -0.038 0.000 0.950 19 T CB 0.505 69.346 68.868 -0.046 0.000 0.955 19 T HN 0.438 nan 8.240 nan 0.000 0.471 20 I N 2.330 122.827 120.570 -0.121 0.000 2.512 20 I HA 0.076 4.246 4.170 0.000 0.000 0.247 20 I C 1.442 177.470 176.117 -0.148 0.000 1.094 20 I CA 0.438 61.593 61.300 -0.242 0.000 1.427 20 I CB -1.331 36.353 38.000 -0.526 0.000 1.149 20 I HN 0.703 nan 8.210 nan 0.000 0.438 21 N N 2.434 121.077 118.700 -0.095 0.000 2.689 21 N HA -0.250 4.490 4.740 0.000 0.000 0.263 21 N C -0.669 174.834 175.510 -0.011 0.000 0.987 21 N CA 0.781 53.808 53.050 -0.039 0.000 0.782 21 N CB -0.621 37.851 38.487 -0.025 0.000 0.903 21 N HN 0.548 nan 8.380 nan 0.000 0.547 22 D N -1.150 119.256 120.400 0.009 0.000 2.639 22 D HA 0.346 4.986 4.640 0.000 0.000 0.271 22 D C -0.915 175.505 176.300 0.200 0.000 1.254 22 D CA -0.675 53.381 54.000 0.093 0.000 0.810 22 D CB 0.845 41.710 40.800 0.109 0.000 1.351 22 D HN 0.360 nan 8.370 nan 0.000 0.427 23 K N 0.615 121.143 120.400 0.214 0.000 2.127 23 K HA 0.557 4.877 4.320 0.000 0.000 0.240 23 K C -0.156 176.635 176.600 0.318 0.000 1.024 23 K CA -0.675 55.744 56.287 0.219 0.000 0.918 23 K CB 0.805 33.367 32.500 0.103 0.000 1.108 23 K HN 0.382 nan 8.250 nan 0.000 0.485 24 I N 1.888 122.578 120.570 0.199 0.000 2.474 24 I HA -0.012 4.158 4.170 0.000 0.000 0.287 24 I C 0.955 177.135 176.117 0.105 0.000 1.048 24 I CA -0.466 60.821 61.300 -0.022 0.000 1.383 24 I CB 1.208 39.219 38.000 0.018 0.000 1.412 24 I HN 0.641 nan 8.210 nan 0.000 0.531 25 L N 5.271 126.496 121.223 0.004 0.000 2.249 25 L HA 0.185 4.525 4.340 0.000 0.000 0.207 25 L C 0.727 177.671 176.870 0.124 0.000 1.090 25 L CA 0.997 55.893 54.840 0.093 0.000 0.802 25 L CB 0.051 42.145 42.059 0.057 0.000 0.947 25 L HN 0.741 nan 8.230 nan 0.000 0.453 26 S N -1.928 113.766 115.700 -0.012 0.000 2.537 26 S HA 0.431 4.901 4.470 0.000 0.000 0.270 26 S C -1.350 173.085 174.600 -0.275 0.000 1.142 26 S CA -0.625 57.514 58.200 -0.101 0.000 0.870 26 S CB 1.114 64.266 63.200 -0.081 0.000 1.112 26 S HN 0.138 nan 8.310 nan 0.000 0.466 27 Y N 1.594 121.522 120.300 -0.620 0.000 2.350 27 Y HA 0.664 5.214 4.550 -0.000 0.000 0.338 27 Y C -0.808 174.890 175.900 -0.337 0.000 0.961 27 Y CA -0.114 57.638 58.100 -0.580 0.000 1.100 27 Y CB 2.091 39.949 38.460 -1.004 0.000 1.179 27 Y HN 0.872 nan 8.280 nan 0.000 0.454 28 T N 6.281 120.461 114.554 -0.623 0.000 2.863 28 T HA 0.353 4.703 4.350 0.000 0.000 0.285 28 T C -1.480 172.848 174.700 -0.621 0.000 1.009 28 T CA -0.817 61.004 62.100 -0.466 0.000 0.989 28 T CB 1.525 70.236 68.868 -0.262 0.000 1.004 28 T HN 0.687 nan 8.240 nan 0.000 0.455 29 E N 1.367 121.327 120.200 -0.400 0.000 2.256 29 E HA 0.552 4.902 4.350 0.000 0.000 0.268 29 E C -1.449 175.071 176.600 -0.133 0.000 0.877 29 E CA -0.583 55.647 56.400 -0.282 0.000 0.757 29 E CB 1.566 31.163 29.700 -0.171 0.000 1.183 29 E HN 0.543 nan 8.360 nan 0.000 0.418 30 S N 4.248 119.887 115.700 -0.102 0.000 2.557 30 S HA 0.367 4.837 4.470 0.000 0.000 0.291 30 S C 0.154 174.730 174.600 -0.040 0.000 1.116 30 S CA -0.662 57.501 58.200 -0.063 0.000 0.992 30 S CB 0.974 64.134 63.200 -0.066 0.000 1.028 30 S HN 0.678 nan 8.310 nan 0.000 0.484 31 M N 3.700 123.284 119.600 -0.027 0.000 2.356 31 M HA 0.589 5.069 4.480 0.000 0.000 0.262 31 M C 0.483 176.773 176.300 -0.016 0.000 1.097 31 M CA -0.545 54.745 55.300 -0.017 0.000 0.991 31 M CB 0.186 32.781 32.600 -0.009 0.000 1.450 31 M HN 0.516 nan 8.290 nan 0.000 0.495 32 A N 1.822 124.630 122.820 -0.020 0.000 2.531 32 A HA 0.514 4.834 4.320 0.000 0.000 0.236 32 A C 0.875 178.450 177.584 -0.015 0.000 1.062 32 A CA 0.242 52.269 52.037 -0.018 0.000 0.760 32 A CB -0.355 18.632 19.000 -0.022 0.000 0.995 32 A HN 0.639 nan 8.150 nan 0.000 0.501 33 G N 0.926 109.719 108.800 -0.012 0.000 2.305 33 G HA2 0.352 4.312 3.960 0.000 0.000 0.243 33 G HA3 0.352 4.312 3.960 0.000 0.000 0.243 33 G C 0.578 175.472 174.900 -0.010 0.000 1.288 33 G CA 0.359 45.453 45.100 -0.009 0.000 0.901 33 G HN 1.014 nan 8.290 nan 0.000 0.516 34 K N 0.409 120.804 120.400 -0.008 0.000 3.472 34 K HA -0.167 4.153 4.320 0.000 0.000 0.315 34 K C 0.659 177.254 176.600 -0.009 0.000 1.320 34 K CA 1.249 57.532 56.287 -0.007 0.000 0.962 34 K CB -0.581 31.915 32.500 -0.007 0.000 1.251 34 K HN 0.527 nan 8.250 nan 0.000 0.443 35 R N 1.079 121.571 120.500 -0.014 0.000 2.711 35 R HA 0.090 4.430 4.340 0.000 0.000 0.350 35 R C -1.040 175.245 176.300 -0.024 0.000 1.146 35 R CA -0.257 55.831 56.100 -0.019 0.000 1.190 35 R CB 0.707 30.993 30.300 -0.024 0.000 1.312 35 R HN 0.115 nan 8.270 nan 0.000 0.635 36 E N 2.674 122.862 120.200 -0.020 0.000 1.865 36 E HA 0.168 4.518 4.350 0.000 0.000 0.269 36 E C 0.572 177.155 176.600 -0.029 0.000 1.177 36 E CA 0.217 56.603 56.400 -0.024 0.000 0.932 36 E CB 0.374 30.064 29.700 -0.017 0.000 1.066 36 E HN 0.308 nan 8.360 nan 0.000 0.405 37 M N -0.971 118.603 119.600 -0.044 0.000 2.755 37 M HA 0.694 5.174 4.480 0.000 0.000 0.273 37 M C -1.304 174.939 176.300 -0.095 0.000 1.278 37 M CA -1.247 54.023 55.300 -0.050 0.000 0.819 37 M CB 1.638 34.215 32.600 -0.039 0.000 1.694 37 M HN -0.017 nan 8.290 nan 0.000 0.460 38 V N 1.655 121.508 119.914 -0.102 0.000 2.656 38 V HA 0.651 4.771 4.120 0.000 0.000 0.307 38 V C -0.958 175.039 176.094 -0.160 0.000 1.051 38 V CA -0.529 61.652 62.300 -0.198 0.000 0.893 38 V CB 2.321 34.050 31.823 -0.157 0.000 0.999 38 V HN 0.744 nan 8.190 nan 0.000 0.426 39 I N 5.820 126.248 120.570 -0.236 0.000 2.498 39 I HA 0.595 4.765 4.170 0.000 0.000 0.290 39 I C -0.537 175.457 176.117 -0.204 0.000 1.032 39 I CA -0.525 60.678 61.300 -0.162 0.000 1.073 39 I CB 1.843 39.752 38.000 -0.152 0.000 1.251 39 I HN 0.582 nan 8.210 nan 0.000 0.426 40 I N 2.606 123.102 120.570 -0.123 0.000 2.740 40 I HA 0.875 5.045 4.170 0.000 0.000 0.303 40 I C -0.484 175.500 176.117 -0.221 0.000 1.044 40 I CA -0.371 60.819 61.300 -0.183 0.000 1.064 40 I CB 2.472 40.383 38.000 -0.148 0.000 1.249 40 I HN 0.586 nan 8.210 nan 0.000 0.433 41 T N 0.567 114.913 114.554 -0.347 0.000 2.900 41 T HA 0.689 5.039 4.350 0.000 0.000 0.303 41 T C -1.024 173.446 174.700 -0.383 0.000 1.142 41 T CA -0.515 61.430 62.100 -0.259 0.000 1.007 41 T CB 1.605 70.391 68.868 -0.138 0.000 1.156 41 T HN 0.480 nan 8.240 nan 0.000 0.490 42 F N 0.868 120.851 119.950 0.055 0.000 2.594 42 F HA 0.553 5.080 4.527 0.000 0.000 0.335 42 F C 1.657 177.488 175.800 0.051 0.000 1.058 42 F CA -1.387 56.662 58.000 0.082 0.000 0.981 42 F CB 2.056 41.129 39.000 0.121 0.000 1.289 42 F HN 0.802 nan 8.300 nan 0.000 0.490 43 K N -1.335 119.215 120.400 0.251 0.000 2.486 43 K HA 0.002 4.322 4.320 0.000 0.000 0.194 43 K C 1.213 177.888 176.600 0.125 0.000 1.033 43 K CA 1.128 57.501 56.287 0.143 0.000 1.004 43 K CB -0.265 32.304 32.500 0.115 0.000 0.798 43 K HN 0.544 nan 8.250 nan 0.000 0.495 44 S N 0.261 116.055 115.700 0.157 0.000 2.469 44 S HA 0.018 4.488 4.470 0.000 0.000 0.238 44 S C 1.708 176.362 174.600 0.089 0.000 0.998 44 S CA 0.633 58.901 58.200 0.113 0.000 0.957 44 S CB -0.499 62.771 63.200 0.117 0.000 0.764 44 S HN 0.677 nan 8.310 nan 0.000 0.514 45 G N 0.550 109.403 108.800 0.088 0.000 2.213 45 G HA2 -0.186 3.774 3.960 0.000 0.000 0.226 45 G HA3 -0.186 3.774 3.960 0.000 0.000 0.226 45 G C -0.287 174.610 174.900 -0.006 0.000 0.992 45 G CA -0.103 45.019 45.100 0.036 0.000 0.632 45 G HN 0.505 nan 8.290 nan 0.000 0.511 46 E N 1.677 121.885 120.200 0.013 0.000 2.324 46 E HA 0.437 4.787 4.350 0.000 0.000 0.271 46 E C -0.047 176.365 176.600 -0.314 0.000 1.028 46 E CA 0.427 56.727 56.400 -0.166 0.000 0.890 46 E CB 0.972 30.616 29.700 -0.094 0.000 1.004 46 E HN 0.220 nan 8.360 nan 0.000 0.431 47 T N 3.424 117.648 114.554 -0.550 0.000 2.823 47 T HA 0.613 4.963 4.350 0.000 0.000 0.279 47 T C -0.550 173.655 174.700 -0.825 0.000 0.998 47 T CA -0.414 61.402 62.100 -0.473 0.000 0.994 47 T CB 0.331 69.043 68.868 -0.259 0.000 0.960 47 T HN 0.188 nan 8.240 nan 0.000 0.448 48 F N 1.421 121.357 119.950 -0.023 0.000 2.599 48 F HA 0.558 5.085 4.527 -0.000 0.000 0.311 48 F C 0.025 175.808 175.800 -0.029 0.000 1.076 48 F CA -1.056 56.934 58.000 -0.017 0.000 0.937 48 F CB 2.112 41.122 39.000 0.017 0.000 1.282 48 F HN 0.504 nan 8.300 nan 0.000 0.460 49 Q N 0.074 119.990 119.800 0.194 0.000 2.484 49 Q HA 0.869 5.209 4.340 0.000 0.000 0.285 49 Q C -2.142 173.925 176.000 0.112 0.000 1.097 49 Q CA -1.139 54.718 55.803 0.091 0.000 0.802 49 Q CB 2.638 31.405 28.738 0.048 0.000 1.444 49 Q HN 0.411 nan 8.270 nan 0.000 0.429 50 V N 2.041 121.992 119.914 0.063 0.000 2.417 50 V HA 0.233 4.353 4.120 0.000 0.000 0.291 50 V C -0.231 175.896 176.094 0.054 0.000 1.024 50 V CA -0.625 61.718 62.300 0.072 0.000 0.861 50 V CB 1.226 33.074 31.823 0.041 0.000 0.985 50 V HN 0.882 nan 8.190 nan 0.000 0.436 51 E N 4.257 124.511 120.200 0.091 0.000 2.349 51 E HA 0.455 4.805 4.350 0.000 0.000 0.265 51 E C -0.571 176.053 176.600 0.041 0.000 1.064 51 E CA -0.763 55.688 56.400 0.085 0.000 0.886 51 E CB 1.358 31.146 29.700 0.147 0.000 1.036 51 E HN 0.319 nan 8.360 nan 0.000 0.413 52 V N 3.532 123.471 119.914 0.041 0.000 2.617 52 V HA 0.012 4.132 4.120 0.000 0.000 0.304 52 V C -1.909 174.205 176.094 0.033 0.000 1.040 52 V CA -0.878 61.435 62.300 0.020 0.000 1.149 52 V CB -0.070 31.767 31.823 0.024 0.000 0.914 52 V HN 0.738 nan 8.190 nan 0.000 0.487 53 P HA 0.324 nan 4.420 nan 0.000 0.264 53 P C 0.257 177.637 177.300 0.134 0.000 1.193 53 P CA 0.600 63.666 63.100 -0.056 0.000 0.763 53 P CB 0.641 32.291 31.700 -0.082 0.000 0.810 54 G N 0.602 109.623 108.800 0.369 0.000 2.782 54 G HA2 0.315 4.275 3.960 0.000 0.000 0.304 54 G HA3 0.315 4.275 3.960 0.000 0.000 0.304 54 G C 0.727 175.675 174.900 0.081 0.000 1.315 54 G CA -0.396 44.799 45.100 0.158 0.000 0.791 54 G HN 0.251 nan 8.290 nan 0.000 0.519 55 S N -0.410 115.285 115.700 -0.009 0.000 2.359 55 S HA -0.154 4.316 4.470 0.000 0.000 0.224 55 S C 1.776 176.321 174.600 -0.093 0.000 1.035 55 S CA 1.528 59.703 58.200 -0.040 0.000 1.018 55 S CB -0.197 62.974 63.200 -0.048 0.000 0.876 55 S HN 0.413 nan 8.310 nan 0.000 0.448 56 Q N 1.039 120.714 119.800 -0.209 0.000 2.291 56 Q HA 0.194 4.534 4.340 0.000 0.000 0.211 56 Q C -0.890 174.889 176.000 -0.369 0.000 0.925 56 Q CA 0.292 55.928 55.803 -0.278 0.000 0.949 56 Q CB -0.348 28.192 28.738 -0.330 0.000 1.015 56 Q HN 0.643 nan 8.270 nan 0.000 0.477 57 H N -0.524 118.509 119.070 -0.061 0.000 2.587 57 H HA 0.320 4.876 4.556 0.000 0.000 0.325 57 H C -0.001 175.317 175.328 -0.017 0.000 1.012 57 H CA -0.899 55.123 56.048 -0.044 0.000 1.213 57 H CB 0.781 30.523 29.762 -0.035 0.000 1.431 57 H HN 0.206 nan 8.280 nan 0.000 0.492 58 I N -0.328 120.306 120.570 0.107 0.000 2.993 58 I HA -0.008 4.162 4.170 0.000 0.000 0.286 58 I C 0.521 176.685 176.117 0.079 0.000 1.215 58 I CA -0.081 61.265 61.300 0.076 0.000 1.393 58 I CB 0.910 38.952 38.000 0.070 0.000 1.371 58 I HN 0.581 nan 8.210 nan 0.000 0.602 59 D N 2.454 122.887 120.400 0.053 0.000 2.269 59 D HA -0.117 4.523 4.640 0.000 0.000 0.208 59 D C 2.163 178.484 176.300 0.035 0.000 0.963 59 D CA 1.566 55.590 54.000 0.040 0.000 0.864 59 D CB 0.131 40.949 40.800 0.030 0.000 0.936 59 D HN 0.824 nan 8.370 nan 0.000 0.505 60 S N 0.527 116.253 115.700 0.043 0.000 2.447 60 S HA -0.137 4.333 4.470 0.000 0.000 0.233 60 S C 1.840 176.465 174.600 0.042 0.000 1.006 60 S CA 0.551 58.775 58.200 0.041 0.000 0.957 60 S CB -0.187 63.042 63.200 0.048 0.000 0.773 60 S HN 0.271 nan 8.310 nan 0.000 0.507 61 Q N 0.897 120.730 119.800 0.055 0.000 2.245 61 Q HA 0.084 4.424 4.340 0.000 0.000 0.201 61 Q C 1.934 177.923 176.000 -0.018 0.000 0.955 61 Q CA 0.832 56.665 55.803 0.049 0.000 0.870 61 Q CB -0.131 28.674 28.738 0.111 0.000 0.945 61 Q HN 0.538 nan 8.270 nan 0.000 0.461 62 K N 1.166 121.552 120.400 -0.023 0.000 2.097 62 K HA -0.160 4.160 4.320 0.000 0.000 0.206 62 K C 1.969 178.546 176.600 -0.038 0.000 1.049 62 K CA 1.344 57.596 56.287 -0.058 0.000 0.933 62 K CB 0.071 32.555 32.500 -0.027 0.000 0.717 62 K HN 0.151 nan 8.250 nan 0.000 0.442 63 K N -0.260 120.133 120.400 -0.012 0.000 2.228 63 K HA 0.077 4.397 4.320 0.000 0.000 0.202 63 K C 1.969 178.567 176.600 -0.004 0.000 1.051 63 K CA 1.177 57.461 56.287 -0.006 0.000 0.960 63 K CB 0.057 32.560 32.500 0.004 0.000 0.743 63 K HN 0.021 nan 8.250 nan 0.000 0.458 64 A N 1.713 124.532 122.820 -0.002 0.000 2.016 64 A HA 0.090 4.410 4.320 0.000 0.000 0.217 64 A C 2.071 179.653 177.584 -0.002 0.000 1.162 64 A CA 0.483 52.523 52.037 0.006 0.000 0.662 64 A CB -0.438 18.575 19.000 0.021 0.000 0.812 64 A HN 0.262 nan 8.150 nan 0.000 0.450 65 I N -0.122 120.431 120.570 -0.029 0.000 2.179 65 I HA -0.224 3.946 4.170 0.000 0.000 0.242 65 I C 2.356 178.461 176.117 -0.020 0.000 1.088 65 I CA 1.207 62.482 61.300 -0.042 0.000 1.357 65 I CB -0.296 37.630 38.000 -0.123 0.000 1.051 65 I HN 0.251 nan 8.210 nan 0.000 0.409 66 E N 0.619 120.808 120.200 -0.018 0.000 2.077 66 E HA -0.249 4.101 4.350 0.000 0.000 0.193 66 E C 2.176 178.782 176.600 0.010 0.000 0.989 66 E CA 1.089 57.488 56.400 -0.003 0.000 0.800 66 E CB -0.402 29.296 29.700 -0.003 0.000 0.746 66 E HN 0.436 nan 8.360 nan 0.000 0.452 67 R N 0.034 120.539 120.500 0.009 0.000 2.096 67 R HA -0.114 4.226 4.340 0.000 0.000 0.235 67 R C 2.271 178.584 176.300 0.021 0.000 1.127 67 R CA 1.396 57.505 56.100 0.014 0.000 0.968 67 R CB -0.133 30.174 30.300 0.011 0.000 0.861 67 R HN 0.049 nan 8.270 nan 0.000 0.440 68 M N 1.074 120.686 119.600 0.021 0.000 2.132 68 M HA -0.093 4.387 4.480 0.000 0.000 0.263 68 M C 1.502 177.831 176.300 0.048 0.000 1.065 68 M CA 1.799 57.116 55.300 0.028 0.000 1.122 68 M CB 0.018 32.632 32.600 0.024 0.000 1.365 68 M HN -0.018 nan 8.290 nan 0.000 0.411 69 K N -0.267 120.163 120.400 0.051 0.000 2.211 69 K HA -0.130 4.190 4.320 0.000 0.000 0.203 69 K C 1.456 178.115 176.600 0.099 0.000 1.050 69 K CA 1.299 57.637 56.287 0.085 0.000 0.945 69 K CB -0.254 32.283 32.500 0.062 0.000 0.732 69 K HN 0.387 nan 8.250 nan 0.000 0.451 70 D N 0.140 120.576 120.400 0.060 0.000 2.123 70 D HA -0.085 4.555 4.640 0.000 0.000 0.200 70 D C 1.856 178.179 176.300 0.037 0.000 0.976 70 D CA 1.240 55.267 54.000 0.043 0.000 0.831 70 D CB -0.343 40.473 40.800 0.026 0.000 0.974 70 D HN 0.079 nan 8.370 nan 0.000 0.469 71 T N 1.526 116.103 114.554 0.039 0.000 2.708 71 T HA -0.074 4.276 4.350 0.000 0.000 0.266 71 T C 2.242 176.976 174.700 0.056 0.000 1.037 71 T CA 0.596 62.718 62.100 0.036 0.000 1.146 71 T CB -0.385 68.502 68.868 0.031 0.000 0.865 71 T HN 0.108 nan 8.240 nan 0.000 0.435 72 L N 0.593 121.869 121.223 0.088 0.000 2.079 72 L HA -0.127 4.213 4.340 0.000 0.000 0.210 72 L C 2.854 179.797 176.870 0.122 0.000 1.081 72 L CA 1.406 56.328 54.840 0.136 0.000 0.752 72 L CB -0.510 41.660 42.059 0.185 0.000 0.896 72 L HN 0.204 nan 8.230 nan 0.000 0.433 73 R N 0.213 120.737 120.500 0.039 0.000 2.090 73 R HA -0.158 4.182 4.340 0.000 0.000 0.228 73 R C 2.244 178.480 176.300 -0.107 0.000 1.110 73 R CA 1.282 57.249 56.100 -0.222 0.000 0.973 73 R CB -0.087 30.071 30.300 -0.237 0.000 0.869 73 R HN 0.220 nan 8.270 nan 0.000 0.440 74 I N 0.562 121.108 120.570 -0.040 0.000 2.584 74 I HA -0.101 4.069 4.170 0.000 0.000 0.255 74 I C 1.621 177.724 176.117 -0.024 0.000 1.145 74 I CA 1.439 62.717 61.300 -0.037 0.000 1.462 74 I CB -0.081 37.905 38.000 -0.023 0.000 1.102 74 I HN 0.084 nan 8.210 nan 0.000 0.433 75 T N -0.055 114.507 114.554 0.012 0.000 2.720 75 T HA -0.263 4.087 4.350 0.000 0.000 0.268 75 T C 1.717 176.433 174.700 0.027 0.000 1.037 75 T CA 2.197 64.315 62.100 0.030 0.000 1.144 75 T CB -0.540 68.367 68.868 0.066 0.000 0.864 75 T HN 0.477 nan 8.240 nan 0.000 0.444 76 Y N 1.809 122.072 120.300 -0.061 0.000 2.133 76 Y HA -0.062 4.487 4.550 -0.000 0.000 0.287 76 Y C 1.987 177.834 175.900 -0.089 0.000 1.134 76 Y CA 1.189 59.242 58.100 -0.078 0.000 1.133 76 Y CB -0.615 37.764 38.460 -0.134 0.000 0.987 76 Y HN 0.115 nan 8.280 nan 0.000 0.502 77 L N -0.226 120.813 121.223 -0.308 0.000 2.131 77 L HA -0.185 4.155 4.340 0.000 0.000 0.210 77 L C 2.273 178.998 176.870 -0.242 0.000 1.092 77 L CA 1.898 56.547 54.840 -0.320 0.000 0.759 77 L CB -1.011 40.962 42.059 -0.144 0.000 0.903 77 L HN 0.402 nan 8.230 nan 0.000 0.435 78 T N -4.471 109.983 114.554 -0.165 0.000 3.107 78 T HA 0.090 4.440 4.350 0.000 0.000 0.249 78 T C 0.691 175.325 174.700 -0.111 0.000 1.096 78 T CA -0.083 61.949 62.100 -0.113 0.000 1.012 78 T CB -0.112 68.716 68.868 -0.067 0.000 0.977 78 T HN 0.394 nan 8.240 nan 0.000 0.527 79 E N 0.686 120.791 120.200 -0.158 0.000 2.791 79 E HA -0.147 4.203 4.350 0.000 0.000 0.271 79 E C -0.725 175.855 176.600 -0.035 0.000 1.044 79 E CA 0.490 56.823 56.400 -0.111 0.000 0.814 79 E CB -2.215 27.426 29.700 -0.098 0.000 1.400 79 E HN 0.562 nan 8.360 nan 0.000 0.423 80 T N 1.348 115.892 114.554 -0.017 0.000 2.901 80 T HA 0.140 4.490 4.350 0.000 0.000 0.301 80 T C 0.454 175.182 174.700 0.047 0.000 1.012 80 T CA -0.023 62.083 62.100 0.011 0.000 1.135 80 T CB 0.800 69.674 68.868 0.009 0.000 0.936 80 T HN 0.045 nan 8.240 nan 0.000 0.539 81 K N 2.931 123.359 120.400 0.046 0.000 2.297 81 K HA 0.323 4.643 4.320 0.000 0.000 0.286 81 K C -0.080 176.560 176.600 0.066 0.000 1.053 81 K CA -0.449 55.880 56.287 0.070 0.000 0.940 81 K CB 0.962 33.490 32.500 0.046 0.000 1.019 81 K HN 0.478 nan 8.250 nan 0.000 0.475 82 I N 2.428 123.060 120.570 0.104 0.000 2.634 82 I HA -0.129 4.041 4.170 0.000 0.000 0.284 82 I C 1.384 177.497 176.117 -0.006 0.000 1.124 82 I CA 0.415 61.751 61.300 0.060 0.000 1.417 82 I CB 0.677 38.744 38.000 0.111 0.000 1.396 82 I HN 0.705 nan 8.210 nan 0.000 0.571 83 D N 4.945 125.332 120.400 -0.021 0.000 2.278 83 D HA 0.089 4.729 4.640 0.000 0.000 0.228 83 D C 0.068 176.331 176.300 -0.062 0.000 1.020 83 D CA 1.368 55.346 54.000 -0.035 0.000 0.922 83 D CB 0.449 41.234 40.800 -0.025 0.000 1.051 83 D HN 0.397 nan 8.370 nan 0.000 0.452 84 K N -0.435 119.927 120.400 -0.064 0.000 2.395 84 K HA 0.591 4.911 4.320 0.000 0.000 0.247 84 K C -1.004 175.533 176.600 -0.106 0.000 0.973 84 K CA -0.786 55.455 56.287 -0.077 0.000 0.828 84 K CB 2.634 35.099 32.500 -0.058 0.000 1.272 84 K HN 0.021 nan 8.250 nan 0.000 0.439 85 L N 0.995 122.140 121.223 -0.131 0.000 2.365 85 L HA 0.460 4.800 4.340 0.000 0.000 0.273 85 L C -0.734 176.049 176.870 -0.145 0.000 1.000 85 L CA -1.089 53.631 54.840 -0.201 0.000 0.819 85 L CB 1.988 43.797 42.059 -0.417 0.000 1.284 85 L HN 0.707 nan 8.230 nan 0.000 0.418 86 c N 4.968 123.460 118.600 -0.181 0.000 2.273 86 c HA 0.764 5.334 4.570 0.000 0.000 0.328 86 c C 0.202 174.119 174.090 -0.288 0.000 1.275 86 c CA -0.440 55.776 56.329 -0.188 0.000 1.704 86 c CB -0.051 42.330 42.510 -0.216 0.000 2.326 86 c HN 0.614 nan 8.230 nan 0.000 0.517 87 V N 4.162 123.955 119.914 -0.201 0.000 3.046 87 V HA 0.726 4.846 4.120 0.000 0.000 0.316 87 V C -0.843 175.150 176.094 -0.169 0.000 1.104 87 V CA -0.887 61.295 62.300 -0.198 0.000 1.006 87 V CB 1.715 33.523 31.823 -0.025 0.000 1.058 87 V HN 0.901 nan 8.190 nan 0.000 0.440 88 W N 2.972 124.312 121.300 0.067 0.000 2.335 88 W HA 0.368 5.028 4.660 -0.000 0.000 0.307 88 W C 0.530 177.111 176.519 0.103 0.000 1.117 88 W CA -0.320 57.068 57.345 0.071 0.000 1.228 88 W CB 1.372 30.857 29.460 0.043 0.000 1.240 88 W HN 1.014 nan 8.180 nan 0.000 0.468 89 N N 0.925 119.801 118.700 0.293 0.000 2.398 89 N HA -0.166 4.574 4.740 0.000 0.000 0.188 89 N C 0.401 176.020 175.510 0.182 0.000 1.122 89 N CA 0.296 53.483 53.050 0.230 0.000 0.866 89 N CB -0.382 38.226 38.487 0.200 0.000 0.970 89 N HN 0.221 nan 8.380 nan 0.000 0.462 90 N N -0.367 118.443 118.700 0.184 0.000 2.346 90 N HA 0.117 4.857 4.740 0.000 0.000 0.225 90 N C -0.862 174.694 175.510 0.076 0.000 1.144 90 N CA -0.112 53.003 53.050 0.109 0.000 0.837 90 N CB 0.176 38.711 38.487 0.080 0.000 1.069 90 N HN 0.049 nan 8.380 nan 0.000 0.487 91 K N -1.063 119.398 120.400 0.102 0.000 2.498 91 K HA 0.460 4.780 4.320 0.000 0.000 0.254 91 K C -1.313 175.332 176.600 0.073 0.000 0.933 91 K CA -0.400 55.931 56.287 0.074 0.000 0.806 91 K CB 2.019 34.571 32.500 0.087 0.000 1.301 91 K HN -0.109 nan 8.250 nan 0.000 0.432 92 T N 3.887 118.465 114.554 0.041 0.000 2.788 92 T HA 0.433 4.783 4.350 0.000 0.000 0.296 92 T C -2.271 172.432 174.700 0.005 0.000 1.009 92 T CA -1.415 60.697 62.100 0.020 0.000 0.949 92 T CB 0.793 69.666 68.868 0.009 0.000 0.946 92 T HN 0.342 nan 8.240 nan 0.000 0.453 93 P HA 0.234 nan 4.420 nan 0.000 0.274 93 P C 0.042 177.377 177.300 0.059 0.000 1.246 93 P CA -0.651 62.436 63.100 -0.022 0.000 0.795 93 P CB 0.492 32.143 31.700 -0.081 0.000 1.006 94 N N -0.638 118.118 118.700 0.093 0.000 2.395 94 N HA 0.135 4.875 4.740 0.000 0.000 0.246 94 N C 0.000 175.690 175.510 0.299 0.000 1.246 94 N CA 0.171 53.358 53.050 0.228 0.000 0.879 94 N CB 0.235 38.904 38.487 0.303 0.000 1.098 94 N HN 0.310 nan 8.380 nan 0.000 0.444 95 S N 1.192 117.082 115.700 0.317 0.000 2.525 95 S HA 0.415 4.885 4.470 0.000 0.000 0.290 95 S C -0.173 174.590 174.600 0.272 0.000 1.152 95 S CA -0.787 57.614 58.200 0.336 0.000 1.072 95 S CB 0.513 63.958 63.200 0.408 0.000 1.027 95 S HN 0.301 nan 8.310 nan 0.000 0.500 96 I N 3.757 124.427 120.570 0.168 0.000 2.496 96 I HA 0.262 4.432 4.170 0.000 0.000 0.285 96 I C 1.006 177.039 176.117 -0.140 0.000 1.080 96 I CA -0.142 61.141 61.300 -0.029 0.000 1.404 96 I CB 1.371 39.359 38.000 -0.020 0.000 1.403 96 I HN 0.859 nan 8.210 nan 0.000 0.539 97 A N 5.224 127.753 122.820 -0.485 0.000 2.026 97 A HA 0.753 5.073 4.320 0.000 0.000 0.201 97 A C 0.659 178.017 177.584 -0.377 0.000 1.318 97 A CA 0.612 52.206 52.037 -0.739 0.000 0.857 97 A CB 0.364 18.513 19.000 -1.417 0.000 0.939 97 A HN 0.741 nan 8.150 nan 0.000 0.476 98 A N -1.040 121.606 122.820 -0.289 0.000 2.608 98 A HA 0.692 5.012 4.320 0.000 0.000 0.292 98 A C -1.406 176.093 177.584 -0.141 0.000 1.066 98 A CA -0.220 51.713 52.037 -0.173 0.000 0.676 98 A CB 0.631 19.540 19.000 -0.152 0.000 1.277 98 A HN 0.658 nan 8.150 nan 0.000 0.413 99 I N 0.635 121.152 120.570 -0.090 0.000 2.865 99 I HA 0.746 4.916 4.170 0.000 0.000 0.302 99 I C -0.454 175.636 176.117 -0.046 0.000 1.140 99 I CA -0.271 60.989 61.300 -0.067 0.000 1.021 99 I CB 2.305 40.285 38.000 -0.033 0.000 1.233 99 I HN 1.071 nan 8.210 nan 0.000 0.427 100 S N 6.907 122.583 115.700 -0.039 0.000 2.546 100 S HA 0.785 5.255 4.470 0.000 0.000 0.274 100 S C -1.176 173.416 174.600 -0.014 0.000 1.121 100 S CA -0.783 57.401 58.200 -0.025 0.000 0.887 100 S CB 2.065 65.247 63.200 -0.031 0.000 1.094 100 S HN 0.625 nan 8.310 nan 0.000 0.474 101 M N 2.239 121.836 119.600 -0.006 0.000 2.518 101 M HA 0.606 5.086 4.480 0.000 0.000 0.300 101 M C -1.200 175.099 176.300 -0.002 0.000 1.175 101 M CA -0.500 54.801 55.300 0.002 0.000 0.890 101 M CB 2.819 35.426 32.600 0.011 0.000 1.710 101 M HN 0.908 nan 8.290 nan 0.000 0.453 102 K N 0.760 121.159 120.400 -0.001 0.000 2.532 102 K HA 0.720 5.040 4.320 0.000 0.000 0.265 102 K C -0.905 175.694 176.600 -0.001 0.000 0.948 102 K CA -0.964 55.322 56.287 -0.002 0.000 0.842 102 K CB 1.641 34.137 32.500 -0.006 0.000 1.392 102 K HN 0.752 nan 8.250 nan 0.000 0.436 103 N N 0.000 118.699 118.700 -0.001 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 -0.001 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