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 1mkk_1_B DATA FIRST_RESID 13 DATA SEQUENCE MVVKFMDVYQ RSYcHPIETL VDIFQEYPDE IEYIFKPSCV PLMRcGGCAN DATA SEQUENCE DEGLEcVPTE ESNITMQIMR IKPHQGQHIG EMSFLQHNKc EARP 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 13 M HA 0.000 nan 4.480 nan 0.000 0.227 13 M C 0.000 176.311 176.300 0.018 0.000 1.140 13 M CA 0.000 55.308 55.300 0.014 0.000 0.988 13 M CB 0.000 32.607 32.600 0.012 0.000 1.302 14 V N 3.265 123.191 119.914 0.021 0.000 2.487 14 V HA 0.704 4.831 4.120 0.012 0.000 0.298 14 V C 0.295 176.408 176.094 0.032 0.000 1.028 14 V CA -1.239 61.078 62.300 0.028 0.000 0.860 14 V CB 1.610 33.452 31.823 0.031 0.000 0.991 14 V HN 1.002 nan 8.190 nan 0.000 0.427 15 V N 5.753 125.688 119.914 0.036 0.000 2.479 15 V HA 0.141 4.268 4.120 0.012 0.000 0.281 15 V C 0.778 176.906 176.094 0.056 0.000 1.031 15 V CA -0.481 61.840 62.300 0.035 0.000 1.038 15 V CB 0.497 32.337 31.823 0.029 0.000 0.981 15 V HN 0.991 nan 8.190 nan 0.000 0.478 16 K N 4.235 124.666 120.400 0.051 0.000 2.295 16 K HA 0.108 4.435 4.320 0.012 0.000 0.270 16 K C 0.905 177.570 176.600 0.109 0.000 1.011 16 K CA -0.336 56.001 56.287 0.083 0.000 0.953 16 K CB 0.576 33.115 32.500 0.064 0.000 0.956 16 K HN 0.394 nan 8.250 nan 0.000 0.477 17 F N 2.985 122.950 119.950 0.026 0.000 2.091 17 F HA -0.243 4.291 4.527 0.012 0.000 0.299 17 F C 1.859 177.699 175.800 0.066 0.000 1.103 17 F CA 1.794 59.817 58.000 0.039 0.000 1.228 17 F CB -0.120 38.888 39.000 0.013 0.000 0.984 17 F HN 0.541 nan 8.300 nan 0.000 0.477 18 M N 0.042 119.569 119.600 -0.122 0.000 2.213 18 M HA -0.177 4.310 4.480 0.012 0.000 0.263 18 M C 1.735 177.947 176.300 -0.146 0.000 1.062 18 M CA 1.383 56.562 55.300 -0.202 0.000 1.105 18 M CB -1.329 31.248 32.600 -0.037 0.000 1.385 18 M HN 0.138 nan 8.290 nan 0.000 0.417 19 D N 0.073 120.422 120.400 -0.085 0.000 2.117 19 D HA -0.075 4.572 4.640 0.012 0.000 0.198 19 D C 2.277 178.527 176.300 -0.083 0.000 0.982 19 D CA 0.931 54.891 54.000 -0.066 0.000 0.828 19 D CB -0.182 40.599 40.800 -0.032 0.000 0.967 19 D HN 0.111 nan 8.370 nan 0.000 0.464 20 V N 0.612 120.475 119.914 -0.086 0.000 2.255 20 V HA -0.290 3.837 4.120 0.012 0.000 0.247 20 V C 2.222 178.259 176.094 -0.095 0.000 1.051 20 V CA 1.537 63.800 62.300 -0.062 0.000 1.018 20 V CB -0.687 31.137 31.823 0.002 0.000 0.641 20 V HN 0.182 nan 8.190 nan 0.000 0.445 21 Y N 0.766 120.841 120.300 -0.376 0.000 2.165 21 Y HA -0.272 4.285 4.550 0.013 0.000 0.286 21 Y C 2.704 178.514 175.900 -0.150 0.000 1.155 21 Y CA 2.033 59.937 58.100 -0.326 0.000 1.164 21 Y CB -0.279 37.816 38.460 -0.608 0.000 0.978 21 Y HN 0.316 nan 8.280 nan 0.000 0.513 22 Q N -0.570 119.160 119.800 -0.116 0.000 2.119 22 Q HA -0.180 4.167 4.340 0.012 0.000 0.201 22 Q C 2.294 178.221 176.000 -0.121 0.000 0.972 22 Q CA 1.457 57.188 55.803 -0.120 0.000 0.847 22 Q CB -0.163 28.522 28.738 -0.088 0.000 0.903 22 Q HN 0.465 nan 8.270 nan 0.000 0.433 23 R N -0.261 120.161 120.500 -0.131 0.000 2.148 23 R HA -0.011 4.337 4.340 0.012 0.000 0.227 23 R C 2.101 178.327 176.300 -0.124 0.000 1.103 23 R CA 1.001 56.998 56.100 -0.171 0.000 0.983 23 R CB 0.060 30.291 30.300 -0.115 0.000 0.874 23 R HN 0.018 nan 8.270 nan 0.000 0.451 24 S N -0.372 115.285 115.700 -0.072 0.000 2.527 24 S HA -0.027 4.450 4.470 0.012 0.000 0.222 24 S C 0.057 174.658 174.600 0.003 0.000 0.985 24 S CA -0.146 58.045 58.200 -0.015 0.000 0.921 24 S CB -0.069 63.094 63.200 -0.060 0.000 0.772 24 S HN 0.266 nan 8.310 nan 0.000 0.529 25 Y N 1.769 121.983 120.300 -0.144 0.000 2.497 25 Y HA 0.085 4.643 4.550 0.013 0.000 0.334 25 Y C 0.519 176.472 175.900 0.088 0.000 1.199 25 Y CA -1.053 56.981 58.100 -0.109 0.000 1.425 25 Y CB 0.124 38.489 38.460 -0.160 0.000 1.291 25 Y HN 0.032 nan 8.280 nan 0.000 0.562 26 c N 8.125 126.249 118.600 -0.794 0.000 1.694 26 c HA -0.062 4.515 4.570 0.012 0.000 0.433 26 c C 0.061 174.088 174.090 -0.106 0.000 1.519 26 c CA 0.942 56.957 56.329 -0.523 0.000 1.542 26 c CB -2.665 39.411 42.510 -0.723 0.000 2.847 26 c HN 0.900 nan 8.230 nan 0.000 0.589 27 H N 1.720 120.719 119.070 -0.118 0.000 3.003 27 H HA 0.466 5.030 4.556 0.013 0.000 0.327 27 H C -3.429 171.896 175.328 -0.005 0.000 1.353 27 H CA -2.198 53.839 56.048 -0.019 0.000 1.142 27 H CB 0.802 30.576 29.762 0.019 0.000 1.864 27 H HN 0.150 nan 8.280 nan 0.000 0.529 28 P HA 0.321 nan 4.420 nan 0.000 0.271 28 P C -0.289 176.959 177.300 -0.087 0.000 1.216 28 P CA 0.081 63.168 63.100 -0.021 0.000 0.771 28 P CB 0.631 32.370 31.700 0.064 0.000 0.864 29 I N 0.948 121.432 120.570 -0.144 0.000 2.647 29 I HA 0.250 4.427 4.170 0.012 0.000 0.295 29 I C 0.530 176.600 176.117 -0.079 0.000 1.078 29 I CA -1.109 60.117 61.300 -0.123 0.000 1.048 29 I CB 2.180 40.053 38.000 -0.212 0.000 1.239 29 I HN 0.294 nan 8.210 nan 0.000 0.421 30 E N 4.023 124.194 120.200 -0.048 0.000 2.493 30 E HA 0.105 4.462 4.350 0.012 0.000 0.255 30 E C -1.133 175.427 176.600 -0.067 0.000 0.999 30 E CA 0.506 56.874 56.400 -0.053 0.000 0.934 30 E CB 0.576 30.255 29.700 -0.034 0.000 0.940 30 E HN 0.523 nan 8.360 nan 0.000 0.473 31 T N 5.511 120.014 114.554 -0.085 0.000 2.928 31 T HA 0.292 4.649 4.350 0.012 0.000 0.296 31 T C -0.238 174.406 174.700 -0.094 0.000 1.000 31 T CA -0.681 61.367 62.100 -0.087 0.000 0.989 31 T CB 0.707 69.514 68.868 -0.102 0.000 1.005 31 T HN 0.407 nan 8.240 nan 0.000 0.442 32 L N 3.199 124.376 121.223 -0.077 0.000 2.360 32 L HA 0.506 4.853 4.340 0.012 0.000 0.276 32 L C -0.409 176.411 176.870 -0.083 0.000 1.121 32 L CA -0.555 54.236 54.840 -0.083 0.000 0.845 32 L CB 0.595 42.620 42.059 -0.058 0.000 1.143 32 L HN 0.331 nan 8.230 nan 0.000 0.452 33 V N 2.392 122.239 119.914 -0.113 0.000 2.444 33 V HA 0.134 4.261 4.120 0.012 0.000 0.294 33 V C -0.233 175.810 176.094 -0.085 0.000 1.022 33 V CA -0.811 61.431 62.300 -0.097 0.000 0.850 33 V CB 1.996 33.745 31.823 -0.122 0.000 0.992 33 V HN 0.677 nan 8.190 nan 0.000 0.426 34 D N 3.121 123.510 120.400 -0.018 0.000 2.458 34 D HA 0.135 4.782 4.640 0.012 0.000 0.243 34 D C 1.139 177.475 176.300 0.060 0.000 1.146 34 D CA 0.266 54.290 54.000 0.041 0.000 0.877 34 D CB 0.858 41.718 40.800 0.100 0.000 1.176 34 D HN 0.466 nan 8.370 nan 0.000 0.461 35 I N 3.255 123.855 120.570 0.050 0.000 2.226 35 I HA -0.206 3.971 4.170 0.012 0.000 0.245 35 I C 1.906 178.108 176.117 0.141 0.000 1.100 35 I CA 0.595 61.912 61.300 0.028 0.000 1.374 35 I CB -0.329 37.479 38.000 -0.321 0.000 1.057 35 I HN 0.535 nan 8.210 nan 0.000 0.413 36 F N 1.831 121.864 119.950 0.139 0.000 2.202 36 F HA -0.289 4.240 4.527 0.003 0.000 0.301 36 F C 2.591 178.489 175.800 0.164 0.000 1.082 36 F CA 1.916 60.065 58.000 0.248 0.000 1.313 36 F CB -0.580 38.592 39.000 0.286 0.000 1.024 36 F HN 0.101 nan 8.300 nan 0.000 0.495 37 Q N -0.010 119.732 119.800 -0.096 0.000 2.124 37 Q HA -0.195 4.152 4.340 0.012 0.000 0.202 37 Q C 1.637 177.540 176.000 -0.162 0.000 0.977 37 Q CA 1.800 57.482 55.803 -0.202 0.000 0.850 37 Q CB -0.115 28.586 28.738 -0.063 0.000 0.901 37 Q HN 0.409 nan 8.270 nan 0.000 0.429 38 E N -0.719 119.467 120.200 -0.023 0.000 2.385 38 E HA -0.044 4.313 4.350 0.012 0.000 0.194 38 E C -0.200 176.237 176.600 -0.272 0.000 1.013 38 E CA 0.495 56.866 56.400 -0.049 0.000 0.866 38 E CB 0.376 30.201 29.700 0.208 0.000 0.832 38 E HN 0.384 nan 8.360 nan 0.000 0.500 39 Y N 0.872 121.100 120.300 -0.120 0.000 2.562 39 Y HA 0.207 4.762 4.550 0.009 0.000 0.363 39 Y C -1.653 174.229 175.900 -0.030 0.000 0.991 39 Y CA -1.989 56.066 58.100 -0.075 0.000 1.121 39 Y CB 1.295 39.709 38.460 -0.076 0.000 1.159 39 Y HN -0.038 nan 8.280 nan 0.000 0.651 40 P HA -0.114 nan 4.420 nan 0.000 0.225 40 P C 0.323 177.703 177.300 0.132 0.000 1.148 40 P CA 1.339 64.308 63.100 -0.219 0.000 0.779 40 P CB 0.543 32.099 31.700 -0.241 0.000 0.780 41 D N 0.223 120.716 120.400 0.155 0.000 2.328 41 D HA 0.009 4.656 4.640 0.012 0.000 0.226 41 D C 0.501 176.978 176.300 0.295 0.000 1.066 41 D CA 0.506 54.624 54.000 0.195 0.000 0.861 41 D CB 0.037 40.910 40.800 0.122 0.000 0.912 41 D HN 0.388 nan 8.370 nan 0.000 0.521 42 E N 0.592 121.054 120.200 0.435 0.000 3.269 42 E HA 0.162 4.519 4.350 0.012 0.000 0.221 42 E C 1.153 178.058 176.600 0.508 0.000 1.113 42 E CA -0.190 56.510 56.400 0.499 0.000 1.385 42 E CB 0.722 30.681 29.700 0.433 0.000 1.345 42 E HN 0.168 nan 8.360 nan 0.000 0.435 43 I N 1.422 122.213 120.570 0.369 0.000 2.493 43 I HA -0.225 3.952 4.170 0.012 0.000 0.254 43 I C 2.286 178.337 176.117 -0.110 0.000 1.160 43 I CA 1.350 62.665 61.300 0.026 0.000 1.445 43 I CB 0.241 38.302 38.000 0.102 0.000 1.086 43 I HN 0.251 nan 8.210 nan 0.000 0.433 44 E N -0.474 119.717 120.200 -0.014 0.000 2.481 44 E HA -0.126 4.231 4.350 0.012 0.000 0.195 44 E C -0.138 176.289 176.600 -0.289 0.000 1.047 44 E CA -0.063 56.239 56.400 -0.163 0.000 0.867 44 E CB -0.123 29.462 29.700 -0.192 0.000 0.858 44 E HN 0.408 nan 8.360 nan 0.000 0.513 45 Y N 0.585 120.705 120.300 -0.299 0.000 2.301 45 Y HA 0.295 4.850 4.550 0.008 0.000 0.325 45 Y C 0.247 175.762 175.900 -0.642 0.000 1.203 45 Y CA -0.949 56.840 58.100 -0.518 0.000 1.255 45 Y CB 0.810 38.789 38.460 -0.801 0.000 1.232 45 Y HN -0.039 nan 8.280 nan 0.000 0.501 46 I N 3.409 123.736 120.570 -0.405 0.000 2.359 46 I HA 0.250 4.427 4.170 0.012 0.000 0.294 46 I C -0.880 175.005 176.117 -0.386 0.000 0.987 46 I CA -1.046 60.059 61.300 -0.325 0.000 1.225 46 I CB 0.115 38.009 38.000 -0.177 0.000 1.366 46 I HN 0.264 nan 8.210 nan 0.000 0.466 47 F N 5.060 125.046 119.950 0.059 0.000 2.469 47 F HA 0.591 5.119 4.527 0.001 0.000 0.332 47 F C 0.301 176.118 175.800 0.029 0.000 1.103 47 F CA -0.814 57.215 58.000 0.049 0.000 0.979 47 F CB 1.360 40.392 39.000 0.054 0.000 1.137 47 F HN 0.190 nan 8.300 nan 0.000 0.463 48 K N 4.356 124.882 120.400 0.210 0.000 2.463 48 K HA 0.393 4.720 4.320 0.012 0.000 0.255 48 K C -2.695 173.963 176.600 0.097 0.000 0.942 48 K CA -1.882 54.475 56.287 0.117 0.000 0.814 48 K CB 2.112 34.655 32.500 0.072 0.000 1.122 48 K HN 0.267 nan 8.250 nan 0.000 0.425 49 P HA -0.019 nan 4.420 nan 0.000 0.273 49 P C 0.373 177.722 177.300 0.082 0.000 1.250 49 P CA -0.236 62.893 63.100 0.048 0.000 0.793 49 P CB 0.950 32.653 31.700 0.005 0.000 1.011 50 S N -0.751 114.999 115.700 0.083 0.000 2.496 50 S HA 0.042 4.519 4.470 0.012 0.000 0.224 50 S C 1.046 175.688 174.600 0.070 0.000 0.996 50 S CA 0.154 58.434 58.200 0.134 0.000 0.927 50 S CB -1.116 62.158 63.200 0.123 0.000 0.774 50 S HN 0.760 nan 8.310 nan 0.000 0.524 51 C N 0.439 119.736 119.300 -0.005 0.000 2.994 51 C HA 0.955 5.422 4.460 0.012 0.000 0.304 51 C C -0.589 174.314 174.990 -0.145 0.000 1.273 51 C CA -0.634 58.341 59.018 -0.071 0.000 1.537 51 C CB 1.207 28.921 27.740 -0.043 0.000 2.001 51 C HN 0.623 nan 8.230 nan 0.000 0.471 52 V N -2.025 117.741 119.914 -0.246 0.000 2.876 52 V HA 0.878 5.005 4.120 0.012 0.000 0.312 52 V C -3.012 172.936 176.094 -0.244 0.000 1.085 52 V CA -2.066 60.058 62.300 -0.294 0.000 0.945 52 V CB 1.731 33.227 31.823 -0.546 0.000 1.017 52 V HN 0.859 nan 8.190 nan 0.000 0.428 53 P HA 0.547 nan 4.420 nan 0.000 0.282 53 P C -1.041 176.168 177.300 -0.151 0.000 1.274 53 P CA -0.010 63.007 63.100 -0.138 0.000 0.770 53 P CB 0.842 32.486 31.700 -0.094 0.000 0.867 54 L N 3.277 124.413 121.223 -0.146 0.000 2.388 54 L HA 0.512 4.859 4.340 0.012 0.000 0.264 54 L C 0.313 177.109 176.870 -0.122 0.000 0.998 54 L CA -1.191 53.568 54.840 -0.135 0.000 0.817 54 L CB 1.914 43.877 42.059 -0.160 0.000 1.338 54 L HN 0.135 nan 8.230 nan 0.000 0.414 55 M N 3.251 122.791 119.600 -0.100 0.000 2.184 55 M HA 0.320 4.807 4.480 0.012 0.000 0.351 55 M C -0.458 175.742 176.300 -0.166 0.000 1.395 55 M CA 0.235 55.484 55.300 -0.086 0.000 1.117 55 M CB 0.072 32.655 32.600 -0.029 0.000 1.708 55 M HN 0.390 nan 8.290 nan 0.000 0.468 56 R N 1.586 121.989 120.500 -0.163 0.000 2.621 56 R HA 0.404 4.751 4.340 0.012 0.000 0.284 56 R C -1.151 175.152 176.300 0.003 0.000 0.998 56 R CA -0.560 55.404 56.100 -0.227 0.000 0.895 56 R CB 1.621 31.759 30.300 -0.270 0.000 1.195 56 R HN 0.705 nan 8.270 nan 0.000 0.450 57 c N 1.350 120.127 118.600 0.295 0.000 2.611 57 c HA 0.503 5.080 4.570 0.012 0.000 0.416 57 c C 1.206 175.262 174.090 -0.056 0.000 1.366 57 c CA 0.187 56.559 56.329 0.071 0.000 1.761 57 c CB -0.230 42.310 42.510 0.050 0.000 2.619 57 c HN 0.809 nan 8.230 nan 0.000 0.606 58 G N 1.450 110.143 108.800 -0.179 0.000 2.706 58 G HA2 0.738 4.705 3.960 0.012 0.000 0.297 58 G HA3 0.738 4.705 3.960 0.012 0.000 0.297 58 G C -0.777 173.994 174.900 -0.216 0.000 1.403 58 G CA 0.085 45.074 45.100 -0.184 0.000 0.954 58 G HN 1.149 nan 8.290 nan 0.000 0.500 59 G N -1.166 107.540 108.800 -0.157 0.000 2.708 59 G HA2 0.492 4.459 3.960 0.012 0.000 0.289 59 G HA3 0.492 4.459 3.960 0.012 0.000 0.289 59 G C -0.651 174.191 174.900 -0.097 0.000 1.416 59 G CA -0.508 44.502 45.100 -0.151 0.000 0.829 59 G HN 0.939 nan 8.290 nan 0.000 0.480 60 C N 0.910 120.162 119.300 -0.080 0.000 2.637 60 C HA 0.582 5.049 4.460 0.012 0.000 0.418 60 C C 1.466 176.434 174.990 -0.036 0.000 1.319 60 C CA -0.047 58.945 59.018 -0.044 0.000 1.949 60 C CB -0.278 27.447 27.740 -0.025 0.000 2.639 60 C HN 0.927 nan 8.230 nan 0.000 0.594 61 A N 3.965 126.772 122.820 -0.023 0.000 2.511 61 A HA 0.425 4.752 4.320 0.012 0.000 0.242 61 A C 0.233 177.814 177.584 -0.005 0.000 1.069 61 A CA 0.041 52.068 52.037 -0.016 0.000 0.763 61 A CB -0.055 18.939 19.000 -0.010 0.000 1.001 61 A HN 1.061 nan 8.150 nan 0.000 0.498 62 N N -0.007 118.690 118.700 -0.004 0.000 2.647 62 N HA 0.523 5.270 4.740 0.012 0.000 0.266 62 N C -1.210 174.304 175.510 0.007 0.000 1.373 62 N CA -0.852 52.202 53.050 0.007 0.000 0.807 62 N CB 1.345 39.837 38.487 0.008 0.000 1.513 62 N HN 0.208 nan 8.380 nan 0.000 0.505 63 D N -0.488 119.919 120.400 0.013 0.000 2.463 63 D HA 0.088 4.735 4.640 0.012 0.000 0.224 63 D C -0.306 176.001 176.300 0.012 0.000 1.174 63 D CA 0.271 54.278 54.000 0.011 0.000 0.829 63 D CB 0.230 41.038 40.800 0.013 0.000 0.993 63 D HN 0.641 nan 8.370 nan 0.000 0.497 64 E N -0.189 120.020 120.200 0.013 0.000 2.465 64 E HA 0.244 4.601 4.350 0.012 0.000 0.195 64 E C 1.037 177.643 176.600 0.010 0.000 1.028 64 E CA -0.232 56.177 56.400 0.016 0.000 0.899 64 E CB 0.697 30.411 29.700 0.024 0.000 1.032 64 E HN 0.176 nan 8.360 nan 0.000 0.468 65 G N 1.802 110.604 108.800 0.004 0.000 2.168 65 G HA2 -0.303 3.664 3.960 0.012 0.000 0.257 65 G HA3 -0.303 3.664 3.960 0.012 0.000 0.257 65 G C 0.151 175.048 174.900 -0.005 0.000 0.997 65 G CA 0.185 45.285 45.100 -0.000 0.000 0.708 65 G HN 0.215 nan 8.290 nan 0.000 0.520 66 L N 0.374 121.593 121.223 -0.007 0.000 2.334 66 L HA 0.652 4.999 4.340 0.012 0.000 0.277 66 L C 0.629 177.480 176.870 -0.031 0.000 1.075 66 L CA -0.724 54.106 54.840 -0.015 0.000 0.804 66 L CB 1.280 43.332 42.059 -0.012 0.000 1.174 66 L HN 0.551 nan 8.230 nan 0.000 0.438 67 E N 1.385 121.561 120.200 -0.040 0.000 2.312 67 E HA 0.429 4.786 4.350 0.012 0.000 0.267 67 E C -1.611 174.943 176.600 -0.076 0.000 0.894 67 E CA -0.927 55.442 56.400 -0.053 0.000 0.773 67 E CB 1.882 31.558 29.700 -0.041 0.000 1.241 67 E HN 0.362 nan 8.360 nan 0.000 0.432 68 c N 2.502 121.046 118.600 -0.094 0.000 2.303 68 c HA 0.524 5.101 4.570 0.012 0.000 0.341 68 c C 0.153 174.182 174.090 -0.103 0.000 1.244 68 c CA -0.435 55.819 56.329 -0.124 0.000 1.765 68 c CB -0.582 41.841 42.510 -0.145 0.000 2.379 68 c HN 0.510 nan 8.230 nan 0.000 0.530 69 V N 3.193 123.041 119.914 -0.110 0.000 2.864 69 V HA 0.781 4.908 4.120 0.012 0.000 0.314 69 V C -2.712 173.270 176.094 -0.186 0.000 1.073 69 V CA -2.415 59.806 62.300 -0.133 0.000 0.956 69 V CB 1.834 33.598 31.823 -0.099 0.000 1.023 69 V HN 0.639 nan 8.190 nan 0.000 0.435 70 P HA 0.289 nan 4.420 nan 0.000 0.279 70 P C 0.294 177.477 177.300 -0.196 0.000 1.239 70 P CA 0.129 63.001 63.100 -0.381 0.000 0.789 70 P CB 1.417 32.609 31.700 -0.847 0.000 0.933 71 T N -1.565 112.918 114.554 -0.118 0.000 3.003 71 T HA 0.224 4.582 4.350 0.012 0.000 0.261 71 T C 0.211 174.885 174.700 -0.043 0.000 1.003 71 T CA -0.048 62.014 62.100 -0.064 0.000 0.917 71 T CB 0.307 69.157 68.868 -0.031 0.000 1.084 71 T HN 0.505 nan 8.240 nan 0.000 0.522 72 E N 0.288 120.463 120.200 -0.042 0.000 2.335 72 E HA 0.438 4.795 4.350 0.012 0.000 0.280 72 E C -1.772 174.833 176.600 0.007 0.000 0.918 72 E CA -0.520 55.873 56.400 -0.011 0.000 0.765 72 E CB 1.964 31.668 29.700 0.006 0.000 1.218 72 E HN 0.378 nan 8.360 nan 0.000 0.425 73 E N 1.134 121.349 120.200 0.024 0.000 2.393 73 E HA 0.601 4.958 4.350 0.012 0.000 0.273 73 E C -1.339 175.292 176.600 0.052 0.000 0.918 73 E CA -0.864 55.577 56.400 0.069 0.000 0.773 73 E CB 2.185 31.930 29.700 0.075 0.000 1.275 73 E HN 0.534 nan 8.360 nan 0.000 0.451 74 S N 0.828 116.565 115.700 0.062 0.000 2.643 74 S HA 0.535 5.012 4.470 0.012 0.000 0.270 74 S C -1.165 173.461 174.600 0.044 0.000 1.166 74 S CA -1.130 57.095 58.200 0.042 0.000 0.815 74 S CB 1.308 64.530 63.200 0.037 0.000 1.139 74 S HN 0.403 nan 8.310 nan 0.000 0.472 75 N N 0.160 118.881 118.700 0.035 0.000 2.335 75 N HA 0.638 5.385 4.740 0.012 0.000 0.304 75 N C -1.387 174.154 175.510 0.051 0.000 1.135 75 N CA -0.491 52.583 53.050 0.040 0.000 0.817 75 N CB 2.065 40.563 38.487 0.018 0.000 1.294 75 N HN 0.790 nan 8.380 nan 0.000 0.497 76 I N 0.097 120.717 120.570 0.083 0.000 2.545 76 I HA 0.329 4.506 4.170 0.012 0.000 0.292 76 I C -0.790 175.404 176.117 0.128 0.000 1.040 76 I CA -0.321 61.034 61.300 0.092 0.000 1.068 76 I CB 1.699 39.752 38.000 0.088 0.000 1.251 76 I HN 0.287 nan 8.210 nan 0.000 0.424 77 T N 8.273 122.880 114.554 0.088 0.000 2.794 77 T HA 0.597 4.954 4.350 0.012 0.000 0.280 77 T C -0.426 174.334 174.700 0.100 0.000 0.987 77 T CA -0.441 61.706 62.100 0.077 0.000 0.993 77 T CB 1.126 70.010 68.868 0.026 0.000 0.939 77 T HN 0.458 nan 8.240 nan 0.000 0.449 78 M N 2.337 122.023 119.600 0.143 0.000 2.457 78 M HA 0.361 4.848 4.480 0.012 0.000 0.300 78 M C -0.387 175.965 176.300 0.085 0.000 1.141 78 M CA -0.857 54.516 55.300 0.122 0.000 0.901 78 M CB 2.594 35.293 32.600 0.166 0.000 1.687 78 M HN 0.406 nan 8.290 nan 0.000 0.449 79 Q N 2.872 122.704 119.800 0.054 0.000 2.293 79 Q HA 0.415 4.762 4.340 0.012 0.000 0.263 79 Q C -0.971 175.061 176.000 0.053 0.000 1.002 79 Q CA 0.126 55.954 55.803 0.042 0.000 0.910 79 Q CB 0.961 29.719 28.738 0.033 0.000 1.185 79 Q HN 0.391 nan 8.270 nan 0.000 0.401 80 I N 2.707 123.311 120.570 0.057 0.000 2.569 80 I HA 0.310 4.487 4.170 0.012 0.000 0.296 80 I C -0.052 176.131 176.117 0.110 0.000 1.028 80 I CA -0.894 60.454 61.300 0.080 0.000 1.082 80 I CB 1.654 39.694 38.000 0.067 0.000 1.264 80 I HN 0.681 nan 8.210 nan 0.000 0.429 81 M N 6.136 125.811 119.600 0.125 0.000 2.162 81 M HA 0.325 4.812 4.480 0.012 0.000 0.356 81 M C -0.673 175.737 176.300 0.183 0.000 1.303 81 M CA 0.101 55.480 55.300 0.131 0.000 1.116 81 M CB 0.348 33.006 32.600 0.096 0.000 1.632 81 M HN 0.480 nan 8.290 nan 0.000 0.469 82 R N 5.408 126.008 120.500 0.166 0.000 2.439 82 R HA 0.644 4.992 4.340 0.012 0.000 0.310 82 R C -1.644 174.708 176.300 0.087 0.000 0.955 82 R CA -0.529 55.667 56.100 0.160 0.000 0.853 82 R CB 1.565 31.964 30.300 0.164 0.000 1.171 82 R HN 0.647 nan 8.270 nan 0.000 0.449 83 I N 2.123 122.697 120.570 0.006 0.000 2.499 83 I HA 0.336 4.513 4.170 0.012 0.000 0.288 83 I C -0.339 175.631 176.117 -0.245 0.000 1.048 83 I CA -0.621 60.619 61.300 -0.099 0.000 1.062 83 I CB 2.060 40.007 38.000 -0.089 0.000 1.238 83 I HN 0.285 nan 8.210 nan 0.000 0.426 84 K N 6.004 126.209 120.400 -0.326 0.000 2.098 84 K HA 0.449 4.776 4.320 0.012 0.000 0.258 84 K C -1.677 174.747 176.600 -0.293 0.000 0.973 84 K CA -1.477 54.558 56.287 -0.420 0.000 0.898 84 K CB 0.920 33.149 32.500 -0.452 0.000 1.057 84 K HN 0.167 nan 8.250 nan 0.000 0.447 85 P HA -0.225 nan 4.420 nan 0.000 0.224 85 P C 0.086 177.068 177.300 -0.531 0.000 1.153 85 P CA 1.878 64.754 63.100 -0.373 0.000 0.947 85 P CB 0.078 31.620 31.700 -0.264 0.000 0.790 86 H N -3.569 115.442 119.070 -0.098 0.000 2.916 86 H HA 0.274 4.839 4.556 0.015 0.000 0.262 86 H C 0.535 175.829 175.328 -0.057 0.000 1.178 86 H CA -0.342 55.666 56.048 -0.067 0.000 1.090 86 H CB 0.113 29.843 29.762 -0.053 0.000 1.657 86 H HN 0.219 nan 8.280 nan 0.000 0.601 87 Q N 0.121 119.910 119.800 -0.019 0.000 2.199 87 Q HA 0.416 4.763 4.340 0.012 0.000 0.232 87 Q C 0.708 176.706 176.000 -0.003 0.000 0.969 87 Q CA -0.656 55.138 55.803 -0.016 0.000 0.925 87 Q CB 1.317 30.009 28.738 -0.077 0.000 1.198 87 Q HN 0.396 nan 8.270 nan 0.000 0.494 88 G N 0.193 109.029 108.800 0.061 0.000 2.599 88 G HA2 0.121 4.088 3.960 0.012 0.000 0.264 88 G HA3 0.121 4.088 3.960 0.012 0.000 0.264 88 G C -0.694 174.294 174.900 0.147 0.000 1.200 88 G CA -0.500 44.659 45.100 0.097 0.000 0.896 88 G HN 0.479 nan 8.290 nan 0.000 0.536 89 Q N 0.262 120.139 119.800 0.129 0.000 2.289 89 Q HA 0.159 4.506 4.340 0.012 0.000 0.273 89 Q C -0.282 175.891 176.000 0.289 0.000 1.029 89 Q CA 0.531 56.421 55.803 0.145 0.000 0.896 89 Q CB 0.575 29.363 28.738 0.085 0.000 1.182 89 Q HN 0.616 nan 8.270 nan 0.000 0.385 90 H N 1.575 120.673 119.070 0.047 0.000 2.573 90 H HA 0.438 5.002 4.556 0.012 0.000 0.351 90 H C -0.529 174.830 175.328 0.052 0.000 1.163 90 H CA -1.158 54.921 56.048 0.051 0.000 1.205 90 H CB 1.510 31.313 29.762 0.068 0.000 1.605 90 H HN 0.378 nan 8.280 nan 0.000 0.525 91 I N 2.045 122.705 120.570 0.150 0.000 2.362 91 I HA 0.317 4.494 4.170 0.012 0.000 0.289 91 I C 0.516 176.682 176.117 0.081 0.000 0.994 91 I CA -0.087 61.271 61.300 0.097 0.000 1.158 91 I CB 1.148 39.181 38.000 0.056 0.000 1.315 91 I HN 0.702 nan 8.210 nan 0.000 0.451 92 G N 4.892 113.733 108.800 0.069 0.000 2.620 92 G HA2 0.514 4.481 3.960 0.012 0.000 0.301 92 G HA3 0.514 4.481 3.960 0.012 0.000 0.301 92 G C -0.936 173.962 174.900 -0.003 0.000 1.347 92 G CA -0.539 44.581 45.100 0.034 0.000 0.971 92 G HN 0.534 nan 8.290 nan 0.000 0.488 93 E N 0.883 121.074 120.200 -0.015 0.000 2.324 93 E HA 0.284 4.641 4.350 0.012 0.000 0.271 93 E C -0.150 176.390 176.600 -0.100 0.000 1.028 93 E CA 0.528 56.909 56.400 -0.031 0.000 0.890 93 E CB 0.953 30.643 29.700 -0.017 0.000 1.004 93 E HN 0.298 nan 8.360 nan 0.000 0.431 94 M N 1.604 121.122 119.600 -0.138 0.000 2.395 94 M HA 0.293 4.780 4.480 0.012 0.000 0.307 94 M C -0.701 175.373 176.300 -0.377 0.000 1.091 94 M CA -0.639 54.443 55.300 -0.364 0.000 0.919 94 M CB 2.348 34.580 32.600 -0.614 0.000 1.662 94 M HN 0.266 nan 8.290 nan 0.000 0.440 95 S N 2.032 117.505 115.700 -0.378 0.000 2.489 95 S HA 0.788 5.265 4.470 0.012 0.000 0.291 95 S C -1.150 173.130 174.600 -0.534 0.000 1.151 95 S CA -0.456 57.577 58.200 -0.279 0.000 1.082 95 S CB 0.670 63.804 63.200 -0.109 0.000 1.019 95 S HN 0.406 nan 8.310 nan 0.000 0.492 96 F N 1.384 121.362 119.950 0.046 0.000 2.565 96 F HA 0.488 5.025 4.527 0.016 0.000 0.313 96 F C -0.341 175.446 175.800 -0.022 0.000 1.091 96 F CA -1.035 56.974 58.000 0.014 0.000 0.915 96 F CB 1.112 40.110 39.000 -0.004 0.000 1.208 96 F HN 0.308 nan 8.300 nan 0.000 0.453 97 L N 3.218 124.519 121.223 0.130 0.000 2.331 97 L HA 0.380 4.727 4.340 0.012 0.000 0.278 97 L C -0.553 176.323 176.870 0.010 0.000 1.106 97 L CA 0.305 55.179 54.840 0.057 0.000 0.824 97 L CB 0.531 42.610 42.059 0.034 0.000 1.142 97 L HN 0.596 nan 8.230 nan 0.000 0.443 98 Q N 3.529 123.341 119.800 0.020 0.000 2.387 98 Q HA 0.402 4.749 4.340 0.012 0.000 0.273 98 Q C -1.319 174.739 176.000 0.097 0.000 1.089 98 Q CA -0.771 55.014 55.803 -0.031 0.000 0.824 98 Q CB 2.102 30.841 28.738 0.002 0.000 1.367 98 Q HN 0.660 nan 8.270 nan 0.000 0.443 99 H N 0.756 119.822 119.070 -0.006 0.000 2.488 99 H HA 0.208 4.772 4.556 0.014 0.000 0.322 99 H C -0.091 175.236 175.328 -0.001 0.000 1.078 99 H CA -0.434 55.608 56.048 -0.009 0.000 1.260 99 H CB 1.159 30.907 29.762 -0.023 0.000 1.425 99 H HN 0.630 nan 8.280 nan 0.000 0.471 100 N N 1.535 120.309 118.700 0.124 0.000 2.414 100 N HA 0.056 4.804 4.740 0.012 0.000 0.177 100 N C -0.481 175.067 175.510 0.062 0.000 1.062 100 N CA 0.446 53.541 53.050 0.074 0.000 0.890 100 N CB 0.774 39.292 38.487 0.052 0.000 1.070 100 N HN 0.412 nan 8.380 nan 0.000 0.454 101 K N -0.334 120.095 120.400 0.047 0.000 2.532 101 K HA 0.588 4.915 4.320 0.012 0.000 0.265 101 K C -1.578 175.026 176.600 0.006 0.000 0.948 101 K CA -0.694 55.615 56.287 0.038 0.000 0.842 101 K CB 2.583 35.099 32.500 0.027 0.000 1.392 101 K HN -0.093 nan 8.250 nan 0.000 0.436 102 c N 0.621 119.236 118.600 0.024 0.000 3.090 102 c HA 0.565 5.142 4.570 0.012 0.000 0.305 102 c C -0.986 173.117 174.090 0.023 0.000 1.292 102 c CA -0.850 55.469 56.329 -0.017 0.000 1.482 102 c CB 1.894 44.384 42.510 -0.033 0.000 1.897 102 c HN 0.821 nan 8.230 nan 0.000 0.469 103 E N 0.196 120.385 120.200 -0.019 0.000 2.366 103 E HA 0.595 4.952 4.350 0.012 0.000 0.278 103 E C -1.068 175.499 176.600 -0.055 0.000 0.923 103 E CA -0.512 55.905 56.400 0.028 0.000 0.761 103 E CB 2.207 31.939 29.700 0.053 0.000 1.231 103 E HN 0.844 nan 8.360 nan 0.000 0.443 104 A N 2.725 125.511 122.820 -0.057 0.000 2.366 104 A HA 0.580 4.907 4.320 0.012 0.000 0.272 104 A C -0.222 177.355 177.584 -0.012 0.000 1.135 104 A CA 0.049 52.038 52.037 -0.079 0.000 0.804 104 A CB 0.351 19.300 19.000 -0.084 0.000 1.064 104 A HN 0.540 nan 8.150 nan 0.000 0.499 105 R N 1.964 122.449 120.500 -0.025 0.000 2.710 105 R HA 0.434 4.781 4.340 0.012 0.000 0.270 105 R C -2.983 173.309 176.300 -0.014 0.000 1.021 105 R CA -1.736 54.358 56.100 -0.011 0.000 0.889 105 R CB 1.901 32.191 30.300 -0.017 0.000 1.243 105 R HN 0.435 nan 8.270 nan 0.000 0.464 106 P HA 0.000 nan 4.420 nan 0.000 0.216 106 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 106 P CB 0.000 31.699 31.700 -0.001 0.000 0.726