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 3k7r_1_E DATA FIRST_RESID 2 DATA SEQUENCE AEIKHYQFNV VMTCSGCSGA VNKVLTKLEP DVSKIDISLE KQLVDVYTTL DATA SEQUENCE PYDFILEKIK KTGKEVRSGK QL 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 A HA 0.000 nan 4.320 nan 0.000 0.000 2 A C 0.000 177.595 177.584 0.019 0.000 0.000 2 A CA 0.000 52.045 52.037 0.013 0.000 0.000 2 A CB 0.000 19.007 19.000 0.011 0.000 0.000 3 E N 1.031 121.245 120.200 0.023 0.000 2.465 3 E HA 0.309 4.659 4.350 -0.000 0.000 0.260 3 E C -0.972 175.645 176.600 0.027 0.000 0.980 3 E CA 0.092 56.508 56.400 0.026 0.000 0.927 3 E CB 0.236 29.954 29.700 0.030 0.000 0.934 3 E HN 0.421 nan 8.360 nan 0.000 0.459 4 I N 4.650 125.235 120.570 0.024 0.000 2.336 4 I HA 0.225 4.395 4.170 -0.000 0.000 0.292 4 I C -0.086 176.028 176.117 -0.005 0.000 0.991 4 I CA -0.547 60.765 61.300 0.020 0.000 1.227 4 I CB 1.368 39.394 38.000 0.043 0.000 1.366 4 I HN 0.377 nan 8.210 nan 0.000 0.466 5 K N 3.785 124.125 120.400 -0.100 0.000 2.238 5 K HA 0.456 4.776 4.320 -0.000 0.000 0.239 5 K C -0.837 175.528 176.600 -0.392 0.000 0.987 5 K CA -0.737 55.422 56.287 -0.215 0.000 0.857 5 K CB 1.512 33.876 32.500 -0.226 0.000 1.154 5 K HN 0.506 nan 8.250 nan 0.000 0.439 6 H N 1.477 120.246 119.070 -0.502 0.000 2.638 6 H HA 0.315 4.871 4.556 -0.000 0.000 0.317 6 H C -1.245 173.847 175.328 -0.393 0.000 1.006 6 H CA -0.829 54.840 56.048 -0.633 0.000 1.222 6 H CB 0.511 29.948 29.762 -0.541 0.000 1.419 6 H HN 0.426 nan 8.280 nan 0.000 0.489 7 Y N 2.425 122.728 120.300 0.005 0.000 2.446 7 Y HA 0.256 4.806 4.550 0.000 0.000 0.338 7 Y C -0.066 175.712 175.900 -0.204 0.000 1.055 7 Y CA -1.082 56.941 58.100 -0.128 0.000 1.101 7 Y CB 1.756 40.250 38.460 0.057 0.000 1.221 7 Y HN 0.613 nan 8.280 nan 0.000 0.460 8 Q N 2.601 122.219 119.800 -0.303 0.000 2.304 8 Q HA 0.561 4.901 4.340 -0.000 0.000 0.270 8 Q C -2.205 173.524 176.000 -0.452 0.000 1.035 8 Q CA -0.511 55.164 55.803 -0.213 0.000 0.781 8 Q CB 1.215 29.860 28.738 -0.154 0.000 1.261 8 Q HN 0.634 nan 8.270 nan 0.000 0.444 9 F N 2.181 122.182 119.950 0.085 0.000 2.469 9 F HA 0.370 4.897 4.527 -0.001 0.000 0.332 9 F C 0.380 176.204 175.800 0.041 0.000 1.103 9 F CA -1.042 56.994 58.000 0.059 0.000 0.979 9 F CB 1.309 40.328 39.000 0.031 0.000 1.137 9 F HN 0.487 nan 8.300 nan 0.000 0.463 10 N N 2.664 121.471 118.700 0.178 0.000 2.437 10 N HA 0.360 5.100 4.740 -0.000 0.000 0.243 10 N C -1.515 174.066 175.510 0.119 0.000 1.041 10 N CA -0.082 53.037 53.050 0.115 0.000 0.940 10 N CB 0.750 39.278 38.487 0.068 0.000 1.133 10 N HN 0.357 nan 8.380 nan 0.000 0.506 11 V N 3.670 123.644 119.914 0.100 0.000 2.448 11 V HA 0.289 4.409 4.120 -0.000 0.000 0.295 11 V C 0.134 176.253 176.094 0.040 0.000 1.025 11 V CA -1.078 61.260 62.300 0.064 0.000 0.859 11 V CB 1.797 33.649 31.823 0.048 0.000 0.988 11 V HN 0.333 nan 8.190 nan 0.000 0.431 12 V N 6.643 126.573 119.914 0.026 0.000 2.400 12 V HA 0.193 4.313 4.120 -0.000 0.000 0.263 12 V C 0.204 176.305 176.094 0.011 0.000 1.026 12 V CA 0.646 62.957 62.300 0.018 0.000 1.077 12 V CB -0.513 31.317 31.823 0.013 0.000 1.054 12 V HN 0.801 nan 8.190 nan 0.000 0.477 13 M N 4.109 123.717 119.600 0.014 0.000 2.253 13 M HA 0.368 4.848 4.480 -0.000 0.000 0.314 13 M C 0.573 176.879 176.300 0.010 0.000 1.019 13 M CA -0.356 54.950 55.300 0.010 0.000 0.932 13 M CB 2.180 34.788 32.600 0.014 0.000 1.606 13 M HN 0.467 nan 8.290 nan 0.000 0.430 14 T N 0.019 114.577 114.554 0.006 0.000 3.038 14 T HA 0.127 4.476 4.350 -0.000 0.000 0.244 14 T C 0.505 175.209 174.700 0.006 0.000 1.016 14 T CA 0.195 62.298 62.100 0.006 0.000 1.098 14 T CB 0.253 69.123 68.868 0.004 0.000 0.954 14 T HN 0.883 nan 8.240 nan 0.000 0.469 15 C N 0.818 120.121 119.300 0.004 0.000 3.028 15 C HA 0.811 5.271 4.460 -0.000 0.000 0.338 15 C C 2.292 177.285 174.990 0.005 0.000 1.366 15 C CA -0.171 58.849 59.018 0.004 0.000 1.610 15 C CB 0.977 28.718 27.740 0.002 0.000 2.063 15 C HN 0.314 nan 8.230 nan 0.000 0.463 16 S N 0.393 116.096 115.700 0.005 0.000 2.481 16 S HA 0.059 4.529 4.470 -0.000 0.000 0.231 16 S C 1.639 176.240 174.600 0.002 0.000 0.996 16 S CA 1.513 59.716 58.200 0.005 0.000 0.942 16 S CB -1.072 62.131 63.200 0.005 0.000 0.768 16 S HN 1.519 nan 8.310 nan 0.000 0.520 17 G N 1.076 109.876 108.800 0.000 0.000 2.446 17 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 17 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 17 G C 1.570 176.467 174.900 -0.005 0.000 1.168 17 G CA 1.104 46.202 45.100 -0.003 0.000 0.771 17 G HN 0.646 nan 8.290 nan 0.000 0.551 18 C N 1.273 120.570 119.300 -0.004 0.000 2.413 18 C HA -0.069 4.390 4.460 -0.000 0.000 0.276 18 C C 3.539 178.526 174.990 -0.005 0.000 1.236 18 C CA 1.702 60.717 59.018 -0.006 0.000 1.735 18 C CB -0.957 26.781 27.740 -0.002 0.000 2.031 18 C HN 0.604 nan 8.230 nan 0.000 0.474 19 S N 1.037 116.738 115.700 0.002 0.000 2.414 19 S HA 0.028 4.498 4.470 -0.000 0.000 0.227 19 S C 1.990 176.591 174.600 0.003 0.000 1.022 19 S CA 1.379 59.583 58.200 0.006 0.000 0.958 19 S CB -0.828 62.381 63.200 0.014 0.000 0.797 19 S HN 0.583 nan 8.310 nan 0.000 0.493 20 G N 1.557 110.357 108.800 0.000 0.000 2.422 20 G HA2 0.060 4.020 3.960 -0.000 0.000 0.218 20 G HA3 0.060 4.020 3.960 -0.000 0.000 0.218 20 G C 1.654 176.549 174.900 -0.008 0.000 1.146 20 G CA 0.761 45.860 45.100 -0.002 0.000 0.769 20 G HN 0.764 nan 8.290 nan 0.000 0.547 21 A N 0.144 122.956 122.820 -0.013 0.000 1.902 21 A HA 0.086 4.406 4.320 -0.000 0.000 0.217 21 A C 2.600 180.164 177.584 -0.033 0.000 1.181 21 A CA 1.787 53.810 52.037 -0.023 0.000 0.623 21 A CB -0.592 18.393 19.000 -0.026 0.000 0.818 21 A HN 0.247 nan 8.150 nan 0.000 0.443 22 V N 0.765 120.660 119.914 -0.033 0.000 2.358 22 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 22 V C 2.456 178.532 176.094 -0.031 0.000 1.047 22 V CA 2.267 64.540 62.300 -0.045 0.000 1.035 22 V CB -1.077 30.724 31.823 -0.037 0.000 0.658 22 V HN 0.702 nan 8.190 nan 0.000 0.452 23 N N 0.633 119.327 118.700 -0.010 0.000 2.043 23 N HA -0.201 4.539 4.740 -0.000 0.000 0.193 23 N C 1.792 177.300 175.510 -0.004 0.000 1.037 23 N CA 1.722 54.773 53.050 0.001 0.000 0.851 23 N CB -0.236 38.256 38.487 0.009 0.000 1.027 23 N HN 0.449 nan 8.380 nan 0.000 0.422 24 K N -0.147 120.247 120.400 -0.011 0.000 2.113 24 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 24 K C 1.957 178.546 176.600 -0.019 0.000 1.047 24 K CA 1.689 57.969 56.287 -0.012 0.000 0.928 24 K CB -0.423 32.068 32.500 -0.015 0.000 0.716 24 K HN 0.330 nan 8.250 nan 0.000 0.446 25 V N -0.888 119.004 119.914 -0.036 0.000 2.548 25 V HA -0.134 3.986 4.120 -0.000 0.000 0.249 25 V C 1.880 177.951 176.094 -0.038 0.000 1.055 25 V CA 1.318 63.586 62.300 -0.053 0.000 1.065 25 V CB -0.579 31.186 31.823 -0.096 0.000 0.681 25 V HN 0.177 nan 8.190 nan 0.000 0.462 26 L N 1.392 122.602 121.223 -0.023 0.000 2.162 26 L HA -0.034 4.306 4.340 -0.000 0.000 0.205 26 L C 2.997 179.885 176.870 0.029 0.000 1.086 26 L CA 1.686 56.530 54.840 0.007 0.000 0.778 26 L CB -0.850 41.221 42.059 0.020 0.000 0.928 26 L HN 0.593 nan 8.230 nan 0.000 0.446 27 T N -2.913 111.653 114.554 0.020 0.000 2.904 27 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 27 T C 1.756 176.471 174.700 0.025 0.000 1.059 27 T CA 0.740 62.854 62.100 0.024 0.000 1.137 27 T CB -0.221 68.656 68.868 0.016 0.000 0.879 27 T HN 0.191 nan 8.240 nan 0.000 0.467 28 K N 0.796 121.208 120.400 0.019 0.000 2.360 28 K HA 0.062 4.382 4.320 -0.000 0.000 0.201 28 K C 1.389 178.018 176.600 0.049 0.000 1.046 28 K CA 0.909 57.211 56.287 0.025 0.000 0.940 28 K CB -0.333 32.176 32.500 0.014 0.000 0.748 28 K HN 0.454 nan 8.250 nan 0.000 0.465 29 L N 0.572 121.833 121.223 0.064 0.000 2.700 29 L HA 0.141 4.480 4.340 -0.000 0.000 0.234 29 L C -0.001 176.918 176.870 0.082 0.000 1.156 29 L CA -0.250 54.651 54.840 0.102 0.000 0.946 29 L CB 0.111 42.266 42.059 0.160 0.000 1.216 29 L HN 0.039 nan 8.230 nan 0.000 0.493 30 E N 1.962 122.196 120.200 0.057 0.000 2.383 30 E HA 0.061 4.411 4.350 -0.000 0.000 0.264 30 E C -1.361 175.261 176.600 0.037 0.000 1.050 30 E CA -1.332 55.095 56.400 0.044 0.000 0.896 30 E CB 0.747 30.466 29.700 0.032 0.000 0.982 30 E HN -0.010 nan 8.360 nan 0.000 0.424 31 P HA 0.024 nan 4.420 nan 0.000 0.257 31 P C -0.144 177.177 177.300 0.035 0.000 1.281 31 P CA 0.302 63.418 63.100 0.027 0.000 0.826 31 P CB 0.429 32.139 31.700 0.016 0.000 1.237 32 D N 0.299 120.725 120.400 0.044 0.000 2.144 32 D HA -0.059 4.581 4.640 -0.000 0.000 0.199 32 D C 0.695 177.041 176.300 0.075 0.000 0.984 32 D CA 0.915 54.946 54.000 0.052 0.000 0.834 32 D CB -0.071 40.759 40.800 0.050 0.000 0.955 32 D HN 0.088 nan 8.370 nan 0.000 0.465 33 V N 1.767 121.735 119.914 0.090 0.000 2.432 33 V HA 0.051 4.171 4.120 -0.000 0.000 0.271 33 V C 1.311 177.447 176.094 0.071 0.000 1.046 33 V CA 0.141 62.501 62.300 0.099 0.000 0.945 33 V CB 1.496 33.385 31.823 0.110 0.000 0.992 33 V HN 0.149 nan 8.190 nan 0.000 0.471 34 S N 3.291 119.032 115.700 0.068 0.000 2.505 34 S HA 0.268 4.738 4.470 -0.000 0.000 0.216 34 S C 0.381 174.980 174.600 -0.003 0.000 1.018 34 S CA -0.250 57.965 58.200 0.026 0.000 0.911 34 S CB 0.250 63.454 63.200 0.008 0.000 0.818 34 S HN 0.672 nan 8.310 nan 0.000 0.497 35 K N 0.360 120.785 120.400 0.041 0.000 2.543 35 K HA 0.623 4.943 4.320 -0.000 0.000 0.255 35 K C -2.210 174.477 176.600 0.145 0.000 0.934 35 K CA -0.737 55.550 56.287 0.001 0.000 0.810 35 K CB 1.562 33.905 32.500 -0.262 0.000 1.315 35 K HN 0.211 nan 8.250 nan 0.000 0.433 36 I N 2.892 123.522 120.570 0.100 0.000 2.498 36 I HA 0.339 4.508 4.170 -0.000 0.000 0.290 36 I C -1.206 174.979 176.117 0.112 0.000 1.032 36 I CA -0.745 60.634 61.300 0.132 0.000 1.073 36 I CB 2.087 40.140 38.000 0.088 0.000 1.251 36 I HN 0.511 nan 8.210 nan 0.000 0.426 37 D N 7.772 128.262 120.400 0.151 0.000 2.542 37 D HA 0.508 5.147 4.640 -0.000 0.000 0.252 37 D C -0.609 175.760 176.300 0.114 0.000 1.222 37 D CA -0.101 53.968 54.000 0.115 0.000 0.895 37 D CB 2.508 43.384 40.800 0.126 0.000 1.207 37 D HN 0.254 nan 8.370 nan 0.000 0.558 38 I N 1.015 121.635 120.570 0.084 0.000 2.378 38 I HA 0.192 4.361 4.170 -0.000 0.000 0.291 38 I C 0.281 176.436 176.117 0.063 0.000 0.992 38 I CA -0.568 60.779 61.300 0.078 0.000 1.154 38 I CB 1.894 39.930 38.000 0.060 0.000 1.315 38 I HN 0.105 nan 8.210 nan 0.000 0.448 39 S N 5.888 121.627 115.700 0.065 0.000 2.461 39 S HA 0.224 4.694 4.470 -0.000 0.000 0.322 39 S C 0.663 175.289 174.600 0.043 0.000 1.063 39 S CA -0.679 57.551 58.200 0.051 0.000 1.120 39 S CB 0.697 63.929 63.200 0.053 0.000 0.968 39 S HN 0.594 nan 8.310 nan 0.000 0.467 40 L N 5.928 127.171 121.223 0.034 0.000 2.046 40 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 40 L C 1.889 178.775 176.870 0.027 0.000 1.077 40 L CA 2.146 57.003 54.840 0.028 0.000 0.747 40 L CB -0.748 41.324 42.059 0.021 0.000 0.896 40 L HN 0.675 nan 8.230 nan 0.000 0.432 41 E N -0.091 120.125 120.200 0.026 0.000 2.077 41 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 41 E C 2.094 178.709 176.600 0.026 0.000 0.989 41 E CA 1.544 57.958 56.400 0.023 0.000 0.800 41 E CB -0.180 29.533 29.700 0.021 0.000 0.746 41 E HN 0.463 nan 8.360 nan 0.000 0.452 42 K N -0.060 120.360 120.400 0.032 0.000 2.400 42 K HA 0.073 4.393 4.320 -0.000 0.000 0.194 42 K C -0.196 176.427 176.600 0.039 0.000 1.033 42 K CA 0.154 56.462 56.287 0.034 0.000 1.021 42 K CB 0.512 33.036 32.500 0.039 0.000 0.808 42 K HN -0.071 nan 8.250 nan 0.000 0.505 43 Q N -0.113 119.712 119.800 0.041 0.000 2.481 43 Q HA -0.192 4.148 4.340 -0.000 0.000 0.283 43 Q C -0.908 175.130 176.000 0.064 0.000 1.292 43 Q CA 0.895 56.726 55.803 0.046 0.000 0.819 43 Q CB -2.271 26.491 28.738 0.039 0.000 1.202 43 Q HN 0.336 nan 8.270 nan 0.000 0.446 44 L N -0.363 120.904 121.223 0.073 0.000 2.354 44 L HA 0.735 5.074 4.340 -0.000 0.000 0.269 44 L C 0.134 177.075 176.870 0.119 0.000 1.005 44 L CA -1.128 53.770 54.840 0.097 0.000 0.819 44 L CB 2.299 44.408 42.059 0.084 0.000 1.311 44 L HN -0.143 nan 8.230 nan 0.000 0.423 45 V N 1.159 121.177 119.914 0.173 0.000 2.447 45 V HA 0.282 4.402 4.120 -0.000 0.000 0.292 45 V C -1.194 175.061 176.094 0.268 0.000 1.021 45 V CA -0.643 61.780 62.300 0.205 0.000 0.850 45 V CB 1.858 33.807 31.823 0.209 0.000 1.005 45 V HN 0.686 nan 8.190 nan 0.000 0.426 46 D N 3.348 123.884 120.400 0.227 0.000 2.193 46 D HA 0.652 5.292 4.640 -0.000 0.000 0.244 46 D C -0.633 175.798 176.300 0.218 0.000 1.064 46 D CA -0.151 53.993 54.000 0.240 0.000 0.845 46 D CB 2.259 43.217 40.800 0.262 0.000 1.148 46 D HN 0.317 nan 8.370 nan 0.000 0.464 47 V N 2.659 122.676 119.914 0.173 0.000 2.656 47 V HA 0.409 4.528 4.120 -0.000 0.000 0.307 47 V C -1.185 174.860 176.094 -0.081 0.000 1.051 47 V CA -0.874 61.531 62.300 0.175 0.000 0.893 47 V CB 1.101 33.108 31.823 0.305 0.000 0.999 47 V HN 0.441 nan 8.190 nan 0.000 0.426 48 Y N 1.888 122.173 120.300 -0.026 0.000 2.341 48 Y HA 0.779 5.329 4.550 -0.000 0.000 0.338 48 Y C 0.356 176.218 175.900 -0.064 0.000 0.965 48 Y CA -0.576 57.463 58.100 -0.102 0.000 1.108 48 Y CB 2.227 40.608 38.460 -0.132 0.000 1.180 48 Y HN 0.686 nan 8.280 nan 0.000 0.458 49 T N -0.312 114.250 114.554 0.013 0.000 2.886 49 T HA 0.249 4.599 4.350 -0.000 0.000 0.330 49 T C 0.507 175.215 174.700 0.014 0.000 1.488 49 T CA -0.082 62.045 62.100 0.044 0.000 1.054 49 T CB 0.977 69.913 68.868 0.113 0.000 1.348 49 T HN 0.669 nan 8.240 nan 0.000 0.489 50 T N 1.373 115.959 114.554 0.054 0.000 3.081 50 T HA 0.353 4.703 4.350 -0.000 0.000 0.255 50 T C 1.084 175.841 174.700 0.094 0.000 1.113 50 T CA 0.021 62.154 62.100 0.055 0.000 1.082 50 T CB -0.358 68.531 68.868 0.036 0.000 0.939 50 T HN 0.452 nan 8.240 nan 0.000 0.506 51 L N 1.862 123.167 121.223 0.136 0.000 2.452 51 L HA 0.352 4.692 4.340 -0.000 0.000 0.267 51 L C -2.270 174.784 176.870 0.307 0.000 1.188 51 L CA -2.337 52.596 54.840 0.155 0.000 0.821 51 L CB 0.040 42.210 42.059 0.186 0.000 1.102 51 L HN -0.044 nan 8.230 nan 0.000 0.470 52 P HA -0.020 nan 4.420 nan 0.000 0.271 52 P C 0.085 177.526 177.300 0.235 0.000 1.216 52 P CA -0.127 63.123 63.100 0.249 0.000 0.776 52 P CB 0.384 32.173 31.700 0.149 0.000 0.881 53 Y N 4.186 124.422 120.300 -0.107 0.000 2.062 53 Y HA -0.407 4.142 4.550 -0.001 0.000 0.273 53 Y C 2.099 177.934 175.900 -0.109 0.000 1.206 53 Y CA 2.664 60.447 58.100 -0.528 0.000 1.125 53 Y CB -0.535 37.553 38.460 -0.620 0.000 0.951 53 Y HN 0.509 nan 8.280 nan 0.000 0.501 54 D N -1.009 119.411 120.400 0.034 0.000 2.149 54 D HA -0.301 4.339 4.640 -0.000 0.000 0.198 54 D C 2.144 178.439 176.300 -0.009 0.000 0.990 54 D CA 1.734 55.740 54.000 0.010 0.000 0.839 54 D CB -1.144 39.718 40.800 0.103 0.000 0.948 54 D HN 0.484 nan 8.370 nan 0.000 0.460 55 F N 1.442 121.346 119.950 -0.077 0.000 2.113 55 F HA -0.108 4.419 4.527 0.000 0.000 0.297 55 F C 2.362 178.095 175.800 -0.111 0.000 1.103 55 F CA 0.931 58.895 58.000 -0.061 0.000 1.248 55 F CB -0.103 38.895 39.000 -0.004 0.000 0.999 55 F HN -0.175 nan 8.300 nan 0.000 0.475 56 I N 0.153 120.708 120.570 -0.025 0.000 2.179 56 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 56 I C 2.475 178.306 176.117 -0.476 0.000 1.088 56 I CA 1.108 62.297 61.300 -0.185 0.000 1.357 56 I CB -1.591 36.454 38.000 0.076 0.000 1.051 56 I HN 0.269 nan 8.210 nan 0.000 0.409 57 L N 1.138 122.043 121.223 -0.530 0.000 2.013 57 L HA -0.209 4.130 4.340 -0.000 0.000 0.212 57 L C 2.429 179.065 176.870 -0.390 0.000 1.073 57 L CA 1.998 56.509 54.840 -0.547 0.000 0.753 57 L CB -0.700 41.116 42.059 -0.404 0.000 0.890 57 L HN 0.149 nan 8.230 nan 0.000 0.432 58 E N -0.374 119.638 120.200 -0.314 0.000 2.152 58 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 58 E C 2.158 178.576 176.600 -0.305 0.000 0.983 58 E CA 0.571 56.817 56.400 -0.257 0.000 0.818 58 E CB -0.149 29.430 29.700 -0.202 0.000 0.758 58 E HN 0.430 nan 8.360 nan 0.000 0.467 59 K N 0.692 120.844 120.400 -0.413 0.000 2.026 59 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 59 K C 2.342 178.768 176.600 -0.289 0.000 1.048 59 K CA 0.776 56.836 56.287 -0.378 0.000 0.929 59 K CB -0.591 31.646 32.500 -0.438 0.000 0.713 59 K HN 0.207 nan 8.250 nan 0.000 0.439 60 I N 1.231 121.596 120.570 -0.342 0.000 2.142 60 I HA -0.299 3.871 4.170 -0.000 0.000 0.240 60 I C 2.273 178.258 176.117 -0.220 0.000 1.078 60 I CA 1.422 62.540 61.300 -0.303 0.000 1.343 60 I CB -0.300 37.432 38.000 -0.446 0.000 1.046 60 I HN 0.123 nan 8.210 nan 0.000 0.405 61 K N 0.902 121.170 120.400 -0.219 0.000 2.160 61 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 61 K C 1.819 178.350 176.600 -0.116 0.000 1.047 61 K CA 1.327 57.528 56.287 -0.143 0.000 0.930 61 K CB -0.160 32.266 32.500 -0.123 0.000 0.720 61 K HN 0.304 nan 8.250 nan 0.000 0.450 62 K N 0.410 120.730 120.400 -0.132 0.000 2.525 62 K HA -0.029 4.291 4.320 -0.000 0.000 0.192 62 K C 1.693 178.240 176.600 -0.089 0.000 1.029 62 K CA 1.080 57.304 56.287 -0.104 0.000 1.029 62 K CB 0.179 32.611 32.500 -0.113 0.000 0.814 62 K HN 0.304 nan 8.250 nan 0.000 0.503 63 T N -2.948 111.549 114.554 -0.094 0.000 3.023 63 T HA 0.032 4.381 4.350 -0.000 0.000 0.266 63 T C 1.568 176.234 174.700 -0.056 0.000 1.093 63 T CA 0.829 62.885 62.100 -0.073 0.000 1.129 63 T CB 0.029 68.853 68.868 -0.075 0.000 0.899 63 T HN 0.318 nan 8.240 nan 0.000 0.491 64 G N 1.144 109.909 108.800 -0.058 0.000 2.176 64 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.253 64 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.253 64 G C 0.014 174.892 174.900 -0.037 0.000 0.979 64 G CA -0.111 44.963 45.100 -0.044 0.000 0.641 64 G HN 0.563 nan 8.290 nan 0.000 0.530 65 K N 1.270 121.644 120.400 -0.043 0.000 2.298 65 K HA 0.316 4.636 4.320 -0.000 0.000 0.280 65 K C 0.559 177.141 176.600 -0.031 0.000 1.032 65 K CA -0.455 55.813 56.287 -0.033 0.000 0.958 65 K CB 1.162 33.642 32.500 -0.034 0.000 0.978 65 K HN 0.610 nan 8.250 nan 0.000 0.472 66 E N 2.281 122.472 120.200 -0.015 0.000 2.366 66 E HA 0.055 4.405 4.350 -0.000 0.000 0.266 66 E C -0.870 175.732 176.600 0.004 0.000 1.015 66 E CA -0.325 56.071 56.400 -0.007 0.000 0.906 66 E CB 0.628 30.328 29.700 0.001 0.000 0.979 66 E HN 0.113 nan 8.360 nan 0.000 0.443 67 V N 7.274 127.192 119.914 0.008 0.000 2.364 67 V HA 0.160 4.279 4.120 -0.000 0.000 0.272 67 V C 1.368 177.499 176.094 0.062 0.000 1.036 67 V CA -0.491 61.835 62.300 0.043 0.000 0.880 67 V CB 1.058 32.908 31.823 0.044 0.000 0.991 67 V HN 0.751 nan 8.190 nan 0.000 0.460 68 R N 2.572 123.113 120.500 0.069 0.000 2.093 68 R HA 0.085 4.424 4.340 -0.000 0.000 0.224 68 R C 0.742 177.080 176.300 0.064 0.000 1.101 68 R CA 1.156 57.288 56.100 0.053 0.000 0.979 68 R CB 0.245 30.571 30.300 0.043 0.000 0.877 68 R HN 0.807 nan 8.270 nan 0.000 0.441 69 S N -1.792 113.964 115.700 0.094 0.000 2.587 69 S HA 0.652 5.121 4.470 -0.000 0.000 0.269 69 S C -0.669 174.016 174.600 0.142 0.000 1.154 69 S CA -0.509 57.746 58.200 0.091 0.000 0.824 69 S CB 2.242 65.465 63.200 0.039 0.000 1.118 69 S HN 0.236 nan 8.310 nan 0.000 0.462 70 G N 0.242 109.107 108.800 0.108 0.000 2.690 70 G HA2 0.775 4.735 3.960 -0.000 0.000 0.293 70 G HA3 0.775 4.735 3.960 -0.000 0.000 0.293 70 G C -1.670 173.147 174.900 -0.138 0.000 1.399 70 G CA -0.941 44.143 45.100 -0.027 0.000 0.890 70 G HN 1.010 nan 8.290 nan 0.000 0.485 71 K N -0.555 119.671 120.400 -0.289 0.000 2.522 71 K HA 0.648 4.968 4.320 -0.000 0.000 0.275 71 K C -1.305 175.139 176.600 -0.260 0.000 1.006 71 K CA -0.996 55.113 56.287 -0.296 0.000 0.890 71 K CB 2.180 34.553 32.500 -0.213 0.000 1.475 71 K HN 0.501 nan 8.250 nan 0.000 0.441 72 Q N 1.530 121.192 119.800 -0.230 0.000 2.271 72 Q HA 0.398 4.738 4.340 -0.000 0.000 0.258 72 Q C -1.314 174.605 176.000 -0.135 0.000 0.936 72 Q CA -0.756 55.014 55.803 -0.056 0.000 0.909 72 Q CB 1.108 29.846 28.738 -0.000 0.000 1.253 72 Q HN 0.560 nan 8.270 nan 0.000 0.440 73 L N 0.000 121.103 121.223 -0.200 0.000 2.949 73 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 73 L CA 0.000 54.709 54.840 -0.218 0.000 0.813 73 L CB 0.000 41.808 42.059 -0.418 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502