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 1egw_1_B DATA FIRST_RESID 2 DATA SEQUENCE GRKKIQITRI MDERNRQVTF TKRKFGLMKK AYELSVLCDC EIALIIFNSS DATA SEQUENCE NKLFQYASTD MDKVLLKYTE YN 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.000 2 G HA3 0.000 3.947 3.960 -0.021 0.000 0.000 2 G C 0.000 174.896 174.900 -0.006 0.000 0.000 2 G CA 0.000 45.096 45.100 -0.008 0.000 0.000 3 R N -0.300 120.196 120.500 -0.007 0.000 2.120 3 R HA 0.170 4.498 4.340 -0.021 0.000 0.234 3 R C 1.257 177.555 176.300 -0.004 0.000 1.123 3 R CA 1.854 57.950 56.100 -0.006 0.000 0.975 3 R CB -0.983 29.314 30.300 -0.006 0.000 0.866 3 R HN 0.957 nan 8.270 nan 0.000 0.446 4 K N 1.257 121.655 120.400 -0.003 0.000 2.502 4 K HA 0.379 4.687 4.320 -0.021 0.000 0.257 4 K C -0.734 175.865 176.600 -0.002 0.000 0.938 4 K CA -0.799 55.487 56.287 -0.002 0.000 0.819 4 K CB 1.736 34.236 32.500 -0.001 0.000 1.333 4 K HN 0.060 nan 8.250 nan 0.000 0.434 5 K N 1.819 122.219 120.400 -0.001 0.000 2.295 5 K HA 0.514 4.821 4.320 -0.021 0.000 0.270 5 K C 0.093 176.693 176.600 0.001 0.000 1.011 5 K CA -0.289 55.998 56.287 -0.000 0.000 0.953 5 K CB 0.114 32.614 32.500 -0.000 0.000 0.956 5 K HN 0.710 nan 8.250 nan 0.000 0.477 6 I N -0.278 120.293 120.570 0.002 0.000 2.797 6 I HA 0.351 4.508 4.170 -0.021 0.000 0.307 6 I C -0.734 175.386 176.117 0.004 0.000 1.033 6 I CA -1.194 60.108 61.300 0.003 0.000 1.071 6 I CB 2.023 40.026 38.000 0.005 0.000 1.255 6 I HN 0.432 nan 8.210 nan 0.000 0.445 7 Q N 3.565 123.369 119.800 0.006 0.000 2.260 7 Q HA 0.448 4.775 4.340 -0.021 0.000 0.242 7 Q C -0.451 175.554 176.000 0.009 0.000 0.932 7 Q CA -0.674 55.133 55.803 0.007 0.000 0.891 7 Q CB 2.206 30.948 28.738 0.007 0.000 1.222 7 Q HN 0.552 nan 8.270 nan 0.000 0.453 8 I N 2.989 123.565 120.570 0.009 0.000 2.241 8 I HA 0.114 4.271 4.170 -0.021 0.000 0.294 8 I C 0.199 176.325 176.117 0.014 0.000 1.145 8 I CA 0.110 61.418 61.300 0.012 0.000 1.261 8 I CB -1.250 36.757 38.000 0.011 0.000 1.475 8 I HN 0.455 nan 8.210 nan 0.000 0.533 9 T N 2.507 117.071 114.554 0.016 0.000 2.912 9 T HA 0.452 4.789 4.350 -0.021 0.000 0.299 9 T C -0.024 174.688 174.700 0.019 0.000 1.052 9 T CA -1.038 61.072 62.100 0.016 0.000 0.996 9 T CB 2.219 71.095 68.868 0.013 0.000 1.070 9 T HN 0.488 nan 8.240 nan 0.000 0.465 10 R N 1.955 122.467 120.500 0.020 0.000 2.494 10 R HA 0.111 4.438 4.340 -0.021 0.000 0.291 10 R C -0.242 176.070 176.300 0.020 0.000 0.953 10 R CA -0.085 56.029 56.100 0.022 0.000 1.098 10 R CB -0.179 30.133 30.300 0.020 0.000 0.911 10 R HN 0.664 nan 8.270 nan 0.000 0.407 11 I N 6.426 127.010 120.570 0.024 0.000 2.452 11 I HA -0.092 4.065 4.170 -0.021 0.000 0.287 11 I C 1.404 177.531 176.117 0.016 0.000 1.079 11 I CA -0.122 61.190 61.300 0.021 0.000 1.387 11 I CB 1.123 39.140 38.000 0.027 0.000 1.404 11 I HN 0.641 nan 8.210 nan 0.000 0.522 12 M N 2.960 122.568 119.600 0.012 0.000 2.447 12 M HA 0.032 4.499 4.480 -0.021 0.000 0.264 12 M C 0.458 176.763 176.300 0.008 0.000 1.095 12 M CA 0.633 55.939 55.300 0.009 0.000 1.125 12 M CB -1.120 31.484 32.600 0.008 0.000 1.389 12 M HN 0.496 nan 8.290 nan 0.000 0.459 13 D N 1.553 121.959 120.400 0.009 0.000 2.295 13 D HA 0.042 4.669 4.640 -0.021 0.000 0.248 13 D C 1.080 177.386 176.300 0.010 0.000 1.154 13 D CA 0.117 54.122 54.000 0.008 0.000 0.857 13 D CB 1.259 42.064 40.800 0.009 0.000 1.117 13 D HN 0.190 nan 8.370 nan 0.000 0.468 14 E N 3.657 123.861 120.200 0.006 0.000 2.058 14 E HA -0.273 4.064 4.350 -0.021 0.000 0.194 14 E C 1.732 178.339 176.600 0.011 0.000 0.997 14 E CA 0.833 57.236 56.400 0.005 0.000 0.801 14 E CB 0.177 29.878 29.700 0.002 0.000 0.746 14 E HN 0.529 nan 8.360 nan 0.000 0.450 15 R N 0.372 120.879 120.500 0.012 0.000 2.066 15 R HA -0.172 4.155 4.340 -0.021 0.000 0.232 15 R C 2.239 178.552 176.300 0.021 0.000 1.131 15 R CA 1.829 57.939 56.100 0.016 0.000 0.955 15 R CB -0.299 30.009 30.300 0.012 0.000 0.851 15 R HN 0.100 nan 8.270 nan 0.000 0.432 16 N N 0.635 119.346 118.700 0.018 0.000 2.244 16 N HA -0.179 4.548 4.740 -0.021 0.000 0.183 16 N C 1.814 177.345 175.510 0.034 0.000 1.016 16 N CA 1.293 54.356 53.050 0.022 0.000 0.866 16 N CB -0.105 38.392 38.487 0.016 0.000 0.980 16 N HN 0.199 nan 8.380 nan 0.000 0.430 17 R N -0.263 120.258 120.500 0.034 0.000 2.081 17 R HA -0.144 4.183 4.340 -0.021 0.000 0.235 17 R C 1.991 178.341 176.300 0.083 0.000 1.131 17 R CA 1.500 57.629 56.100 0.050 0.000 0.960 17 R CB -0.197 30.120 30.300 0.029 0.000 0.856 17 R HN 0.229 nan 8.270 nan 0.000 0.436 18 Q N 0.081 119.919 119.800 0.064 0.000 2.083 18 Q HA -0.061 4.266 4.340 -0.021 0.000 0.198 18 Q C 1.898 177.973 176.000 0.124 0.000 0.969 18 Q CA 1.721 57.580 55.803 0.093 0.000 0.838 18 Q CB -0.169 28.599 28.738 0.049 0.000 0.900 18 Q HN 0.226 nan 8.270 nan 0.000 0.436 19 V N 0.165 120.121 119.914 0.071 0.000 2.295 19 V HA -0.263 3.844 4.120 -0.021 0.000 0.246 19 V C 2.155 178.275 176.094 0.043 0.000 1.049 19 V CA 2.215 64.543 62.300 0.046 0.000 1.024 19 V CB -0.966 30.870 31.823 0.021 0.000 0.648 19 V HN 0.441 nan 8.190 nan 0.000 0.447 20 T N 0.053 114.640 114.554 0.054 0.000 2.788 20 T HA -0.202 4.135 4.350 -0.021 0.000 0.268 20 T C 1.657 176.383 174.700 0.043 0.000 1.044 20 T CA 1.952 64.076 62.100 0.040 0.000 1.139 20 T CB -0.400 68.496 68.868 0.047 0.000 0.867 20 T HN 0.469 nan 8.240 nan 0.000 0.454 21 F N 2.115 122.038 119.950 -0.044 0.000 2.095 21 F HA -0.171 4.352 4.527 -0.006 0.000 0.298 21 F C 2.452 178.189 175.800 -0.105 0.000 1.104 21 F CA 1.514 59.470 58.000 -0.074 0.000 1.232 21 F CB -0.888 38.065 39.000 -0.079 0.000 0.987 21 F HN 0.049 nan 8.300 nan 0.000 0.475 22 T N 0.758 115.275 114.554 -0.062 0.000 2.708 22 T HA -0.203 4.135 4.350 -0.021 0.000 0.266 22 T C 1.923 176.517 174.700 -0.175 0.000 1.037 22 T CA 1.932 63.937 62.100 -0.157 0.000 1.146 22 T CB -0.253 68.613 68.868 -0.003 0.000 0.865 22 T HN 0.251 nan 8.240 nan 0.000 0.435 23 K N 0.699 121.033 120.400 -0.111 0.000 2.001 23 K HA 0.025 4.332 4.320 -0.021 0.000 0.208 23 K C 2.630 179.191 176.600 -0.065 0.000 1.048 23 K CA 1.040 57.277 56.287 -0.082 0.000 0.932 23 K CB -0.135 32.325 32.500 -0.067 0.000 0.715 23 K HN 0.173 nan 8.250 nan 0.000 0.437 24 R N 1.039 121.466 120.500 -0.121 0.000 2.148 24 R HA -0.093 4.235 4.340 -0.021 0.000 0.227 24 R C 2.288 178.461 176.300 -0.212 0.000 1.103 24 R CA 1.080 57.104 56.100 -0.126 0.000 0.983 24 R CB -0.045 30.192 30.300 -0.106 0.000 0.874 24 R HN 0.145 nan 8.270 nan 0.000 0.451 25 K N 0.372 120.527 120.400 -0.408 0.000 2.097 25 K HA -0.161 4.147 4.320 -0.021 0.000 0.205 25 K C 1.813 178.248 176.600 -0.276 0.000 1.050 25 K CA 1.183 57.175 56.287 -0.491 0.000 0.938 25 K CB -0.148 31.765 32.500 -0.978 0.000 0.718 25 K HN 0.054 nan 8.250 nan 0.000 0.442 26 F N 1.080 120.849 119.950 -0.301 0.000 2.102 26 F HA -0.058 4.446 4.527 -0.039 0.000 0.298 26 F C 1.965 177.663 175.800 -0.169 0.000 1.105 26 F CA 2.035 59.913 58.000 -0.203 0.000 1.239 26 F CB -0.659 38.242 39.000 -0.164 0.000 0.991 26 F HN 0.112 nan 8.300 nan 0.000 0.474 27 G N 0.388 109.228 108.800 0.067 0.000 2.422 27 G HA2 -0.281 3.666 3.960 -0.021 0.000 0.218 27 G HA3 -0.281 3.666 3.960 -0.021 0.000 0.218 27 G C 1.552 176.370 174.900 -0.136 0.000 1.146 27 G CA 0.976 46.076 45.100 0.001 0.000 0.769 27 G HN 0.433 nan 8.290 nan 0.000 0.547 28 L N 0.204 121.332 121.223 -0.159 0.000 2.056 28 L HA 0.176 4.504 4.340 -0.021 0.000 0.207 28 L C 2.803 179.532 176.870 -0.234 0.000 1.078 28 L CA 1.507 56.248 54.840 -0.164 0.000 0.749 28 L CB -0.280 41.691 42.059 -0.147 0.000 0.901 28 L HN 0.205 nan 8.230 nan 0.000 0.433 29 M N -0.855 118.553 119.600 -0.320 0.000 2.229 29 M HA -0.200 4.267 4.480 -0.021 0.000 0.264 29 M C 2.280 178.271 176.300 -0.516 0.000 1.063 29 M CA 1.600 56.630 55.300 -0.451 0.000 1.114 29 M CB -0.305 32.042 32.600 -0.422 0.000 1.387 29 M HN 0.242 nan 8.290 nan 0.000 0.420 30 K N 0.682 120.801 120.400 -0.468 0.000 2.002 30 K HA -0.175 4.132 4.320 -0.021 0.000 0.209 30 K C 1.988 178.485 176.600 -0.171 0.000 1.048 30 K CA 1.271 57.360 56.287 -0.329 0.000 0.930 30 K CB 0.114 32.429 32.500 -0.307 0.000 0.714 30 K HN 0.031 nan 8.250 nan 0.000 0.438 31 K N 0.425 120.725 120.400 -0.166 0.000 2.063 31 K HA -0.141 4.166 4.320 -0.021 0.000 0.208 31 K C 2.142 178.654 176.600 -0.148 0.000 1.048 31 K CA 1.473 57.687 56.287 -0.121 0.000 0.928 31 K CB -0.478 31.964 32.500 -0.097 0.000 0.713 31 K HN 0.316 nan 8.250 nan 0.000 0.442 32 A N 0.636 123.324 122.820 -0.219 0.000 1.898 32 A HA -0.201 4.106 4.320 -0.021 0.000 0.216 32 A C 2.198 179.650 177.584 -0.219 0.000 1.181 32 A CA 1.466 53.380 52.037 -0.205 0.000 0.620 32 A CB -0.831 18.019 19.000 -0.249 0.000 0.819 32 A HN 0.395 nan 8.150 nan 0.000 0.442 33 Y N 1.055 121.041 120.300 -0.524 0.000 2.128 33 Y HA -0.231 4.299 4.550 -0.033 0.000 0.284 33 Y C 2.153 177.986 175.900 -0.111 0.000 1.154 33 Y CA 2.300 60.220 58.100 -0.299 0.000 1.149 33 Y CB -0.449 37.798 38.460 -0.354 0.000 0.976 33 Y HN 0.485 nan 8.280 nan 0.000 0.505 34 E N -0.242 119.747 120.200 -0.351 0.000 2.077 34 E HA -0.208 4.129 4.350 -0.021 0.000 0.193 34 E C 2.077 178.517 176.600 -0.267 0.000 0.989 34 E CA 1.233 57.414 56.400 -0.365 0.000 0.800 34 E CB -0.365 29.249 29.700 -0.143 0.000 0.746 34 E HN 0.446 nan 8.360 nan 0.000 0.452 35 L N 1.257 122.376 121.223 -0.173 0.000 2.046 35 L HA -0.185 4.142 4.340 -0.021 0.000 0.208 35 L C 2.433 179.236 176.870 -0.111 0.000 1.077 35 L CA 2.145 56.918 54.840 -0.113 0.000 0.747 35 L CB -0.666 41.352 42.059 -0.070 0.000 0.896 35 L HN 0.089 nan 8.230 nan 0.000 0.432 36 S N -1.744 113.889 115.700 -0.112 0.000 2.382 36 S HA -0.158 4.299 4.470 -0.021 0.000 0.228 36 S C 1.853 176.379 174.600 -0.124 0.000 1.027 36 S CA 1.564 59.723 58.200 -0.069 0.000 0.991 36 S CB -1.059 62.160 63.200 0.031 0.000 0.823 36 S HN 0.254 nan 8.310 nan 0.000 0.469 37 V N 1.868 121.632 119.914 -0.251 0.000 2.302 37 V HA 0.032 4.140 4.120 -0.021 0.000 0.243 37 V C 2.610 178.618 176.094 -0.145 0.000 1.036 37 V CA 1.493 63.657 62.300 -0.226 0.000 1.020 37 V CB -0.844 30.749 31.823 -0.385 0.000 0.657 37 V HN 0.425 nan 8.190 nan 0.000 0.453 38 L N -0.419 120.713 121.223 -0.151 0.000 2.042 38 L HA -0.214 4.113 4.340 -0.021 0.000 0.210 38 L C 2.006 178.837 176.870 -0.065 0.000 1.076 38 L CA 1.451 56.235 54.840 -0.094 0.000 0.749 38 L CB -0.493 41.513 42.059 -0.088 0.000 0.893 38 L HN 0.401 nan 8.230 nan 0.000 0.432 39 C N -1.024 118.237 119.300 -0.065 0.000 2.884 39 C HA 0.191 4.638 4.460 -0.021 0.000 0.287 39 C C 0.724 175.694 174.990 -0.033 0.000 1.310 39 C CA -0.944 58.049 59.018 -0.042 0.000 1.725 39 C CB -0.973 26.745 27.740 -0.036 0.000 2.060 39 C HN 0.565 nan 8.230 nan 0.000 0.618 40 D N 0.552 120.929 120.400 -0.039 0.000 2.737 40 D HA -0.173 4.454 4.640 -0.021 0.000 0.238 40 D C -0.377 175.913 176.300 -0.017 0.000 1.157 40 D CA 0.450 54.434 54.000 -0.026 0.000 0.694 40 D CB -1.365 39.425 40.800 -0.017 0.000 1.021 40 D HN 0.514 nan 8.370 nan 0.000 0.420 41 C N 0.713 120.001 119.300 -0.019 0.000 2.470 41 C HA 0.690 5.137 4.460 -0.021 0.000 0.341 41 C C 0.572 175.561 174.990 -0.001 0.000 1.190 41 C CA -0.891 58.121 59.018 -0.009 0.000 1.904 41 C CB 1.747 29.482 27.740 -0.010 0.000 2.354 41 C HN 0.469 nan 8.230 nan 0.000 0.509 42 E N 1.213 121.413 120.200 -0.000 0.000 2.145 42 E HA 0.709 5.046 4.350 -0.021 0.000 0.270 42 E C -1.374 175.224 176.600 -0.003 0.000 0.906 42 E CA -0.181 56.217 56.400 -0.004 0.000 0.761 42 E CB 0.649 30.345 29.700 -0.006 0.000 1.116 42 E HN 0.561 nan 8.360 nan 0.000 0.408 43 I N 2.817 123.389 120.570 0.003 0.000 2.730 43 I HA 0.618 4.775 4.170 -0.021 0.000 0.298 43 I C -0.729 175.366 176.117 -0.038 0.000 1.089 43 I CA -1.005 60.308 61.300 0.022 0.000 1.041 43 I CB 2.158 40.239 38.000 0.135 0.000 1.235 43 I HN 0.561 nan 8.210 nan 0.000 0.423 44 A N 5.500 128.299 122.820 -0.034 0.000 2.371 44 A HA 0.867 5.174 4.320 -0.021 0.000 0.311 44 A C -1.607 175.974 177.584 -0.005 0.000 1.068 44 A CA -0.453 51.544 52.037 -0.067 0.000 0.744 44 A CB 1.730 20.675 19.000 -0.091 0.000 1.239 44 A HN 0.556 nan 8.150 nan 0.000 0.435 45 L N 2.871 124.113 121.223 0.033 0.000 2.406 45 L HA 0.754 5.081 4.340 -0.021 0.000 0.272 45 L C -1.514 175.367 176.870 0.018 0.000 0.980 45 L CA -0.167 54.707 54.840 0.057 0.000 0.831 45 L CB 1.206 43.356 42.059 0.151 0.000 1.253 45 L HN 0.605 nan 8.230 nan 0.000 0.406 46 I N 6.213 126.774 120.570 -0.014 0.000 2.436 46 I HA 0.509 4.666 4.170 -0.021 0.000 0.289 46 I C -0.817 175.261 176.117 -0.065 0.000 1.010 46 I CA -0.354 60.902 61.300 -0.073 0.000 1.098 46 I CB 1.846 39.806 38.000 -0.067 0.000 1.266 46 I HN 0.505 nan 8.210 nan 0.000 0.434 47 I N 6.054 126.553 120.570 -0.120 0.000 2.499 47 I HA 0.388 4.545 4.170 -0.021 0.000 0.288 47 I C -1.157 174.904 176.117 -0.092 0.000 1.048 47 I CA -0.402 60.908 61.300 0.017 0.000 1.062 47 I CB 1.797 39.903 38.000 0.176 0.000 1.238 47 I HN 0.310 nan 8.210 nan 0.000 0.426 48 F N 5.011 125.088 119.950 0.212 0.000 2.444 48 F HA 0.348 4.864 4.527 -0.019 0.000 0.342 48 F C 0.602 176.487 175.800 0.143 0.000 1.121 48 F CA -0.774 57.326 58.000 0.167 0.000 0.997 48 F CB 1.236 40.281 39.000 0.075 0.000 1.130 48 F HN 0.520 nan 8.300 nan 0.000 0.454 49 N N 0.148 118.992 118.700 0.240 0.000 2.322 49 N HA 0.062 4.789 4.740 -0.021 0.000 0.270 49 N C 1.028 176.521 175.510 -0.029 0.000 1.286 49 N CA 0.035 53.022 53.050 -0.104 0.000 0.948 49 N CB 0.036 38.178 38.487 -0.575 0.000 1.164 49 N HN 0.494 nan 8.380 nan 0.000 0.551 50 S N -1.511 114.118 115.700 -0.119 0.000 2.402 50 S HA -0.105 4.352 4.470 -0.021 0.000 0.229 50 S C 1.300 175.882 174.600 -0.030 0.000 1.021 50 S CA 0.847 59.018 58.200 -0.050 0.000 0.974 50 S CB -0.797 62.367 63.200 -0.060 0.000 0.800 50 S HN 0.527 nan 8.310 nan 0.000 0.484 51 S N 1.802 117.476 115.700 -0.043 0.000 2.603 51 S HA 0.201 4.658 4.470 -0.021 0.000 0.220 51 S C 0.583 175.192 174.600 0.015 0.000 0.967 51 S CA 0.393 58.584 58.200 -0.015 0.000 0.920 51 S CB -0.670 62.519 63.200 -0.017 0.000 0.773 51 S HN 0.692 nan 8.310 nan 0.000 0.529 52 N N 0.790 119.518 118.700 0.047 0.000 2.901 52 N HA -0.170 4.558 4.740 -0.021 0.000 0.248 52 N C -0.195 175.428 175.510 0.188 0.000 1.044 52 N CA 0.696 53.811 53.050 0.108 0.000 0.847 52 N CB -1.044 37.461 38.487 0.029 0.000 1.127 52 N HN 0.470 nan 8.380 nan 0.000 0.562 53 K N 0.612 121.090 120.400 0.129 0.000 2.185 53 K HA 0.369 4.677 4.320 -0.021 0.000 0.271 53 K C -0.356 176.206 176.600 -0.063 0.000 1.013 53 K CA -0.619 55.673 56.287 0.007 0.000 0.943 53 K CB 0.530 32.971 32.500 -0.098 0.000 0.998 53 K HN 0.171 nan 8.250 nan 0.000 0.468 54 L N 4.396 125.453 121.223 -0.277 0.000 2.292 54 L HA 0.460 4.787 4.340 -0.021 0.000 0.284 54 L C -1.620 174.842 176.870 -0.681 0.000 1.065 54 L CA 0.218 54.765 54.840 -0.489 0.000 0.806 54 L CB 0.388 42.229 42.059 -0.363 0.000 1.175 54 L HN 0.524 nan 8.230 nan 0.000 0.431 55 F N 3.329 123.168 119.950 -0.186 0.000 2.565 55 F HA 0.667 5.186 4.527 -0.013 0.000 0.313 55 F C -0.258 175.475 175.800 -0.113 0.000 1.091 55 F CA -0.460 57.499 58.000 -0.067 0.000 0.915 55 F CB 1.992 41.017 39.000 0.043 0.000 1.208 55 F HN 0.606 nan 8.300 nan 0.000 0.453 56 Q N 1.707 121.572 119.800 0.108 0.000 2.482 56 Q HA 0.612 4.939 4.340 -0.021 0.000 0.286 56 Q C -2.267 173.795 176.000 0.105 0.000 1.007 56 Q CA -1.160 54.671 55.803 0.047 0.000 0.801 56 Q CB 3.301 32.013 28.738 -0.043 0.000 1.455 56 Q HN 0.690 nan 8.270 nan 0.000 0.398 57 Y N 0.276 120.560 120.300 -0.026 0.000 2.479 57 Y HA 0.784 5.332 4.550 -0.003 0.000 0.338 57 Y C -2.159 173.727 175.900 -0.022 0.000 1.055 57 Y CA -0.323 57.761 58.100 -0.026 0.000 1.023 57 Y CB 2.256 40.694 38.460 -0.037 0.000 1.287 57 Y HN 1.045 nan 8.280 nan 0.000 0.447 58 A N 2.525 124.704 122.820 -1.069 0.000 2.520 58 A HA 0.507 4.814 4.320 -0.021 0.000 0.298 58 A C 0.072 177.095 177.584 -0.935 0.000 1.051 58 A CA -0.204 51.324 52.037 -0.849 0.000 0.690 58 A CB 0.969 19.759 19.000 -0.351 0.000 1.281 58 A HN 1.168 nan 8.150 nan 0.000 0.402 59 S N 0.278 115.634 115.700 -0.573 0.000 2.522 59 S HA 0.178 4.635 4.470 -0.021 0.000 0.227 59 S C 0.941 175.475 174.600 -0.111 0.000 0.986 59 S CA 1.342 59.422 58.200 -0.200 0.000 0.929 59 S CB -0.618 62.579 63.200 -0.005 0.000 0.769 59 S HN 1.861 nan 8.310 nan 0.000 0.529 60 T N -2.325 112.144 114.554 -0.143 0.000 2.598 60 T HA 0.581 4.918 4.350 -0.021 0.000 0.289 60 T C -0.794 173.848 174.700 -0.097 0.000 1.056 60 T CA -0.154 61.897 62.100 -0.081 0.000 1.088 60 T CB 0.413 69.252 68.868 -0.048 0.000 1.519 60 T HN 0.168 nan 8.240 nan 0.000 0.488 61 D N 0.267 120.631 120.400 -0.061 0.000 2.425 61 D HA 0.428 5.055 4.640 -0.021 0.000 0.247 61 D C 1.091 177.352 176.300 -0.064 0.000 1.147 61 D CA 0.103 54.069 54.000 -0.056 0.000 0.879 61 D CB 0.400 41.181 40.800 -0.031 0.000 1.179 61 D HN 0.754 nan 8.370 nan 0.000 0.456 62 M N 2.413 121.969 119.600 -0.075 0.000 2.080 62 M HA -0.062 4.405 4.480 -0.021 0.000 0.260 62 M C 2.192 178.470 176.300 -0.037 0.000 1.068 62 M CA 3.224 58.481 55.300 -0.071 0.000 1.109 62 M CB -0.744 31.814 32.600 -0.070 0.000 1.342 62 M HN 0.663 nan 8.290 nan 0.000 0.405 63 D N -0.879 119.508 120.400 -0.022 0.000 2.182 63 D HA -0.132 4.495 4.640 -0.021 0.000 0.201 63 D C 2.078 178.382 176.300 0.006 0.000 0.986 63 D CA 2.818 56.817 54.000 -0.002 0.000 0.847 63 D CB -0.989 39.812 40.800 0.000 0.000 0.942 63 D HN 0.689 nan 8.370 nan 0.000 0.467 64 K N 0.186 120.584 120.400 -0.003 0.000 2.025 64 K HA 0.133 4.441 4.320 -0.021 0.000 0.207 64 K C 2.603 179.213 176.600 0.017 0.000 1.049 64 K CA 1.374 57.665 56.287 0.006 0.000 0.933 64 K CB -1.169 31.329 32.500 -0.003 0.000 0.714 64 K HN 0.452 nan 8.250 nan 0.000 0.438 65 V N 1.574 121.488 119.914 0.000 0.000 2.332 65 V HA -0.236 3.871 4.120 -0.021 0.000 0.248 65 V C 2.593 178.717 176.094 0.051 0.000 1.055 65 V CA 1.852 64.158 62.300 0.010 0.000 1.038 65 V CB -0.554 31.251 31.823 -0.030 0.000 0.651 65 V HN 0.498 nan 8.190 nan 0.000 0.450 66 L N -0.394 120.854 121.223 0.042 0.000 2.141 66 L HA -0.161 4.166 4.340 -0.021 0.000 0.209 66 L C 2.840 179.792 176.870 0.136 0.000 1.094 66 L CA 1.517 56.411 54.840 0.090 0.000 0.763 66 L CB -0.909 41.179 42.059 0.049 0.000 0.908 66 L HN 0.460 nan 8.230 nan 0.000 0.437 67 L N -0.707 120.567 121.223 0.085 0.000 2.017 67 L HA -0.194 4.133 4.340 -0.021 0.000 0.208 67 L C 2.587 179.512 176.870 0.091 0.000 1.073 67 L CA 2.199 57.084 54.840 0.076 0.000 0.745 67 L CB -1.297 40.790 42.059 0.048 0.000 0.894 67 L HN 0.173 nan 8.230 nan 0.000 0.432 68 K N -1.702 118.755 120.400 0.095 0.000 2.063 68 K HA -0.211 4.096 4.320 -0.021 0.000 0.208 68 K C 2.181 178.869 176.600 0.147 0.000 1.048 68 K CA 1.839 58.191 56.287 0.109 0.000 0.928 68 K CB -0.415 32.139 32.500 0.091 0.000 0.713 68 K HN 0.723 nan 8.250 nan 0.000 0.442 69 Y N 2.012 122.329 120.300 0.028 0.000 2.049 69 Y HA -0.306 4.233 4.550 -0.019 0.000 0.277 69 Y C 2.573 178.519 175.900 0.077 0.000 1.143 69 Y CA 2.544 60.655 58.100 0.019 0.000 1.115 69 Y CB -0.910 37.546 38.460 -0.007 0.000 0.975 69 Y HN 0.196 nan 8.280 nan 0.000 0.487 70 T N -1.469 113.125 114.554 0.067 0.000 2.699 70 T HA -0.237 4.100 4.350 -0.021 0.000 0.268 70 T C 1.958 176.638 174.700 -0.033 0.000 1.036 70 T CA 2.164 64.253 62.100 -0.018 0.000 1.147 70 T CB -1.297 67.618 68.868 0.077 0.000 0.862 70 T HN 0.542 nan 8.240 nan 0.000 0.446 71 E N 0.785 120.998 120.200 0.021 0.000 2.047 71 E HA -0.104 4.233 4.350 -0.021 0.000 0.191 71 E C 1.808 178.420 176.600 0.020 0.000 0.987 71 E CA 1.292 57.703 56.400 0.019 0.000 0.799 71 E CB -1.503 28.218 29.700 0.036 0.000 0.752 71 E HN 0.817 nan 8.360 nan 0.000 0.449 72 Y N 1.981 122.223 120.300 -0.095 0.000 2.151 72 Y HA -0.185 4.354 4.550 -0.018 0.000 0.284 72 Y C 1.274 177.091 175.900 -0.138 0.000 1.166 72 Y CA 1.560 59.598 58.100 -0.102 0.000 1.163 72 Y CB 0.119 38.517 38.460 -0.103 0.000 0.974 72 Y HN 0.192 nan 8.280 nan 0.000 0.511 73 N N 0.000 118.713 118.700 0.021 0.000 1.763 73 N HA 0.000 4.727 4.740 -0.021 0.000 0.220 73 N CA 0.000 53.013 53.050 -0.061 0.000 0.885 73 N CB 0.000 38.358 38.487 -0.214 0.000 1.341 73 N HN 0.000 nan 8.380 nan 0.000 0.667