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 1hnw_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAVQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.297 176.300 -0.005 0.000 0.893 8 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 8 R CB 0.000 30.296 30.300 -0.008 0.000 0.687 9 N N 1.223 119.919 118.700 -0.007 0.000 2.527 9 N HA -0.172 4.568 4.740 0.000 0.000 0.293 9 N C -1.247 174.262 175.510 -0.002 0.000 1.283 9 N CA 0.456 53.503 53.050 -0.005 0.000 0.702 9 N CB -0.145 38.340 38.487 -0.004 0.000 0.937 9 N HN 0.349 nan 8.380 nan 0.000 0.536 10 L N 2.207 123.429 121.223 -0.002 0.000 2.589 10 L HA 0.174 4.514 4.340 0.000 0.000 0.244 10 L C 1.443 178.316 176.870 0.005 0.000 1.159 10 L CA 0.251 55.092 54.840 0.002 0.000 1.074 10 L CB -0.211 41.849 42.059 0.003 0.000 1.391 10 L HN 0.432 nan 8.230 nan 0.000 0.423 11 S N 2.749 118.452 115.700 0.005 0.000 2.497 11 S HA -0.302 4.168 4.470 0.000 0.000 0.275 11 S C 1.595 176.203 174.600 0.013 0.000 1.108 11 S CA 1.815 60.020 58.200 0.008 0.000 1.042 11 S CB -0.108 63.096 63.200 0.007 0.000 0.819 11 S HN 0.781 nan 8.310 nan 0.000 0.487 12 A N -0.122 122.707 122.820 0.014 0.000 2.233 12 A HA 0.292 4.612 4.320 0.000 0.000 0.230 12 A C 1.287 178.890 177.584 0.031 0.000 1.347 12 A CA 0.159 52.208 52.037 0.020 0.000 1.087 12 A CB -0.447 18.563 19.000 0.018 0.000 0.871 12 A HN 0.404 nan 8.150 nan 0.000 0.519 13 L N -0.798 120.443 121.223 0.030 0.000 2.418 13 L HA 0.004 4.344 4.340 0.000 0.000 0.218 13 L C 2.291 179.203 176.870 0.070 0.000 1.125 13 L CA 1.244 56.110 54.840 0.044 0.000 0.835 13 L CB -0.283 41.786 42.059 0.016 0.000 0.953 13 L HN 0.526 nan 8.230 nan 0.000 0.454 14 K N -0.038 120.390 120.400 0.046 0.000 2.089 14 K HA -0.245 4.075 4.320 0.000 0.000 0.210 14 K C 2.277 178.906 176.600 0.048 0.000 1.048 14 K CA 1.343 57.655 56.287 0.041 0.000 0.926 14 K CB 0.043 32.558 32.500 0.025 0.000 0.714 14 K HN 0.134 nan 8.250 nan 0.000 0.448 15 R N -0.019 120.510 120.500 0.048 0.000 2.091 15 R HA -0.163 4.177 4.340 0.000 0.000 0.238 15 R C 2.345 178.669 176.300 0.040 0.000 1.136 15 R CA 1.444 57.566 56.100 0.036 0.000 0.959 15 R CB -1.046 29.275 30.300 0.035 0.000 0.856 15 R HN 0.532 nan 8.270 nan 0.000 0.437 16 H N 1.055 120.126 119.070 0.001 0.000 2.421 16 H HA -0.009 4.547 4.556 0.000 0.000 0.298 16 H C 1.884 177.212 175.328 -0.000 0.000 1.087 16 H CA 1.394 57.443 56.048 0.000 0.000 1.330 16 H CB 0.272 30.034 29.762 0.000 0.000 1.388 16 H HN 0.107 nan 8.280 nan 0.000 0.526 17 R N 0.201 120.776 120.500 0.124 0.000 2.070 17 R HA -0.139 4.201 4.340 0.000 0.000 0.233 17 R C 2.721 179.019 176.300 -0.002 0.000 1.137 17 R CA 1.854 57.998 56.100 0.074 0.000 0.945 17 R CB -0.081 30.255 30.300 0.060 0.000 0.845 17 R HN 0.567 nan 8.270 nan 0.000 0.430 18 Q N 0.385 120.178 119.800 -0.012 0.000 2.050 18 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 18 Q C 2.255 178.219 176.000 -0.061 0.000 0.980 18 Q CA 1.821 57.608 55.803 -0.027 0.000 0.840 18 Q CB -0.348 28.380 28.738 -0.016 0.000 0.898 18 Q HN 0.368 nan 8.270 nan 0.000 0.424 19 S N 1.800 117.440 115.700 -0.099 0.000 2.372 19 S HA -0.218 4.252 4.470 0.000 0.000 0.227 19 S C 2.054 176.567 174.600 -0.145 0.000 1.044 19 S CA 1.330 59.447 58.200 -0.138 0.000 1.050 19 S CB -0.839 62.231 63.200 -0.217 0.000 0.901 19 S HN 0.286 nan 8.310 nan 0.000 0.447 20 L N 1.278 122.395 121.223 -0.176 0.000 2.012 20 L HA -0.153 4.187 4.340 0.000 0.000 0.210 20 L C 2.868 179.701 176.870 -0.061 0.000 1.073 20 L CA 1.784 56.555 54.840 -0.115 0.000 0.748 20 L CB -0.509 41.504 42.059 -0.077 0.000 0.891 20 L HN 0.354 nan 8.230 nan 0.000 0.431 21 K N -0.109 120.263 120.400 -0.047 0.000 1.969 21 K HA -0.208 4.112 4.320 0.000 0.000 0.216 21 K C 2.156 178.734 176.600 -0.035 0.000 1.048 21 K CA 1.610 57.878 56.287 -0.031 0.000 0.948 21 K CB -0.330 32.156 32.500 -0.023 0.000 0.726 21 K HN 0.164 nan 8.250 nan 0.000 0.442 22 R N 0.746 121.222 120.500 -0.040 0.000 2.140 22 R HA -0.241 4.099 4.340 0.000 0.000 0.250 22 R C 2.471 178.746 176.300 -0.042 0.000 1.150 22 R CA 1.983 58.058 56.100 -0.040 0.000 0.966 22 R CB -0.419 29.855 30.300 -0.043 0.000 0.869 22 R HN 0.246 nan 8.270 nan 0.000 0.445 23 R N 0.794 121.265 120.500 -0.048 0.000 2.113 23 R HA -0.218 4.122 4.340 0.000 0.000 0.231 23 R C 2.199 178.479 176.300 -0.033 0.000 1.129 23 R CA 2.057 58.131 56.100 -0.043 0.000 0.915 23 R CB -0.647 29.622 30.300 -0.051 0.000 0.837 23 R HN 0.192 nan 8.270 nan 0.000 0.430 24 L N 1.285 122.491 121.223 -0.030 0.000 2.129 24 L HA -0.190 4.150 4.340 0.000 0.000 0.212 24 L C 2.482 179.338 176.870 -0.023 0.000 1.087 24 L CA 1.972 56.798 54.840 -0.022 0.000 0.757 24 L CB -0.548 41.500 42.059 -0.018 0.000 0.896 24 L HN 0.247 nan 8.230 nan 0.000 0.434 25 R N -0.652 119.832 120.500 -0.027 0.000 2.066 25 R HA -0.096 4.244 4.340 0.000 0.000 0.232 25 R C 2.131 178.412 176.300 -0.031 0.000 1.131 25 R CA 1.598 57.682 56.100 -0.028 0.000 0.955 25 R CB -0.195 30.086 30.300 -0.030 0.000 0.851 25 R HN 0.479 nan 8.270 nan 0.000 0.432 26 N N 0.696 119.374 118.700 -0.036 0.000 2.135 26 N HA -0.182 4.558 4.740 0.000 0.000 0.186 26 N C 1.453 176.946 175.510 -0.029 0.000 1.027 26 N CA 0.926 53.953 53.050 -0.038 0.000 0.849 26 N CB -0.265 38.197 38.487 -0.042 0.000 1.002 26 N HN 0.210 nan 8.380 nan 0.000 0.425 27 K N 1.351 121.736 120.400 -0.025 0.000 2.089 27 K HA -0.161 4.159 4.320 0.000 0.000 0.210 27 K C 1.820 178.410 176.600 -0.017 0.000 1.048 27 K CA 1.589 57.864 56.287 -0.019 0.000 0.926 27 K CB -0.073 32.416 32.500 -0.018 0.000 0.714 27 K HN 0.119 nan 8.250 nan 0.000 0.448 28 A N 1.228 124.037 122.820 -0.018 0.000 1.872 28 A HA -0.105 4.215 4.320 0.000 0.000 0.214 28 A C 1.980 179.554 177.584 -0.016 0.000 1.187 28 A CA 1.319 53.347 52.037 -0.015 0.000 0.614 28 A CB -0.287 18.704 19.000 -0.015 0.000 0.826 28 A HN 0.292 nan 8.150 nan 0.000 0.442 29 K N -0.022 120.366 120.400 -0.021 0.000 2.063 29 K HA -0.182 4.138 4.320 0.000 0.000 0.208 29 K C 2.095 178.684 176.600 -0.018 0.000 1.048 29 K CA 1.741 58.016 56.287 -0.021 0.000 0.928 29 K CB -0.191 32.291 32.500 -0.030 0.000 0.713 29 K HN 0.404 nan 8.250 nan 0.000 0.442 30 K N 0.473 120.862 120.400 -0.018 0.000 2.026 30 K HA -0.075 4.245 4.320 0.000 0.000 0.208 30 K C 2.332 178.926 176.600 -0.010 0.000 1.048 30 K CA 1.426 57.704 56.287 -0.014 0.000 0.929 30 K CB -0.045 32.446 32.500 -0.014 0.000 0.713 30 K HN -0.009 nan 8.250 nan 0.000 0.439 31 S N 0.894 116.588 115.700 -0.010 0.000 2.374 31 S HA -0.248 4.222 4.470 0.000 0.000 0.227 31 S C 2.041 176.637 174.600 -0.007 0.000 1.037 31 S CA 1.439 59.634 58.200 -0.008 0.000 1.024 31 S CB -0.354 62.841 63.200 -0.008 0.000 0.861 31 S HN 0.469 nan 8.310 nan 0.000 0.456 32 A N 1.578 124.393 122.820 -0.008 0.000 1.865 32 A HA -0.122 4.198 4.320 0.000 0.000 0.217 32 A C 2.072 179.653 177.584 -0.006 0.000 1.191 32 A CA 1.523 53.556 52.037 -0.007 0.000 0.623 32 A CB -0.845 18.150 19.000 -0.008 0.000 0.826 32 A HN 0.476 nan 8.150 nan 0.000 0.444 33 I N -0.461 120.105 120.570 -0.007 0.000 2.069 33 I HA -0.349 3.821 4.170 0.000 0.000 0.237 33 I C 2.551 178.666 176.117 -0.004 0.000 1.053 33 I CA 2.114 63.411 61.300 -0.005 0.000 1.311 33 I CB -0.499 37.497 38.000 -0.006 0.000 1.030 33 I HN 0.335 nan 8.210 nan 0.000 0.398 34 K N 0.080 120.478 120.400 -0.004 0.000 2.059 34 K HA -0.218 4.102 4.320 0.000 0.000 0.212 34 K C 2.101 178.699 176.600 -0.003 0.000 1.050 34 K CA 2.241 58.526 56.287 -0.003 0.000 0.927 34 K CB -0.488 32.010 32.500 -0.003 0.000 0.714 34 K HN 0.367 nan 8.250 nan 0.000 0.447 35 T N 1.834 116.387 114.554 -0.003 0.000 2.643 35 T HA -0.101 4.249 4.350 0.000 0.000 0.264 35 T C 1.845 176.543 174.700 -0.002 0.000 1.045 35 T CA 1.191 63.289 62.100 -0.003 0.000 1.155 35 T CB -0.242 68.624 68.868 -0.003 0.000 0.863 35 T HN 0.125 nan 8.240 nan 0.000 0.420 36 L N 0.931 122.152 121.223 -0.003 0.000 2.127 36 L HA -0.135 4.205 4.340 0.000 0.000 0.211 36 L C 2.830 179.700 176.870 -0.001 0.000 1.089 36 L CA 0.887 55.725 54.840 -0.002 0.000 0.757 36 L CB -0.680 41.377 42.059 -0.002 0.000 0.899 36 L HN 0.254 nan 8.230 nan 0.000 0.434 37 S N 0.086 115.785 115.700 -0.001 0.000 2.343 37 S HA -0.192 4.278 4.470 0.000 0.000 0.219 37 S C 1.940 176.540 174.600 -0.001 0.000 1.033 37 S CA 1.412 59.611 58.200 -0.001 0.000 1.014 37 S CB -0.122 63.078 63.200 -0.001 0.000 0.915 37 S HN 0.383 nan 8.310 nan 0.000 0.435 38 K N 1.255 121.654 120.400 -0.001 0.000 2.032 38 K HA -0.086 4.234 4.320 0.000 0.000 0.209 38 K C 2.251 178.851 176.600 -0.001 0.000 1.048 38 K CA 0.889 57.176 56.287 -0.001 0.000 0.927 38 K CB -0.156 32.344 32.500 -0.001 0.000 0.712 38 K HN 0.036 nan 8.250 nan 0.000 0.441 39 K N 0.953 121.353 120.400 -0.001 0.000 2.032 39 K HA -0.237 4.083 4.320 0.000 0.000 0.218 39 K C 2.101 178.701 176.600 -0.001 0.000 1.054 39 K CA 2.076 58.362 56.287 -0.001 0.000 0.941 39 K CB -0.436 32.063 32.500 -0.001 0.000 0.720 39 K HN 0.215 nan 8.250 nan 0.000 0.449 40 A N 0.434 123.254 122.820 -0.001 0.000 1.832 40 A HA -0.107 4.213 4.320 0.000 0.000 0.214 40 A C 2.440 180.024 177.584 -0.000 0.000 1.200 40 A CA 1.820 53.857 52.037 -0.000 0.000 0.610 40 A CB -0.994 18.006 19.000 -0.000 0.000 0.842 40 A HN 0.101 nan 8.150 nan 0.000 0.444 41 V N 0.404 120.318 119.914 -0.000 0.000 2.311 41 V HA -0.381 3.739 4.120 0.000 0.000 0.256 41 V C 2.835 178.929 176.094 -0.000 0.000 1.077 41 V CA 2.521 64.820 62.300 0.000 0.000 1.067 41 V CB -0.843 30.980 31.823 0.000 0.000 0.659 41 V HN 0.605 nan 8.190 nan 0.000 0.451 42 Q N -0.522 119.278 119.800 -0.000 0.000 1.975 42 Q HA -0.192 4.148 4.340 0.000 0.000 0.205 42 Q C 2.279 178.279 176.000 -0.000 0.000 0.990 42 Q CA 2.194 57.997 55.803 -0.000 0.000 0.845 42 Q CB -0.538 28.200 28.738 -0.000 0.000 0.913 42 Q HN 0.637 nan 8.270 nan 0.000 0.420 43 L N -0.024 121.199 121.223 -0.000 0.000 1.971 43 L HA -0.246 4.094 4.340 0.000 0.000 0.215 43 L C 2.572 179.442 176.870 -0.000 0.000 1.072 43 L CA 1.419 56.259 54.840 -0.000 0.000 0.758 43 L CB -1.043 41.016 42.059 -0.000 0.000 0.889 43 L HN 0.194 nan 8.230 nan 0.000 0.433 44 A N -0.373 122.447 122.820 -0.000 0.000 1.915 44 A HA -0.344 3.976 4.320 0.000 0.000 0.220 44 A C 2.313 179.897 177.584 0.000 0.000 1.198 44 A CA 2.334 54.371 52.037 0.000 0.000 0.647 44 A CB -0.829 18.171 19.000 0.000 0.000 0.825 44 A HN 0.545 nan 8.150 nan 0.000 0.456 45 Q N 0.671 120.471 119.800 0.000 0.000 2.077 45 Q HA -0.219 4.121 4.340 0.000 0.000 0.206 45 Q C 0.677 176.677 176.000 0.000 0.000 0.989 45 Q CA 2.204 58.007 55.803 0.000 0.000 0.853 45 Q CB -0.323 28.415 28.738 0.000 0.000 0.907 45 Q HN 0.861 nan 8.270 nan 0.000 0.418 46 E N -0.781 119.419 120.200 0.000 0.000 2.354 46 E HA 0.433 4.783 4.350 0.000 0.000 0.252 46 E C 0.802 177.402 176.600 -0.000 0.000 1.330 46 E CA 0.233 56.633 56.400 -0.000 0.000 1.658 46 E CB -0.037 29.663 29.700 -0.000 0.000 1.460 46 E HN 0.446 nan 8.360 nan 0.000 0.435 47 G N 2.270 111.070 108.800 0.000 0.000 5.155 47 G HA2 -0.441 3.519 3.960 0.000 0.000 0.239 47 G HA3 -0.441 3.519 3.960 0.000 0.000 0.239 47 G C 0.275 175.175 174.900 0.000 0.000 1.409 47 G CA -0.050 45.050 45.100 0.000 0.000 0.927 47 G HN 0.386 nan 8.290 nan 0.000 0.710 48 K N 2.248 122.648 120.400 -0.000 0.000 2.089 48 K HA 0.088 4.408 4.320 0.000 0.000 0.237 48 K C 1.716 178.316 176.600 -0.000 0.000 1.366 48 K CA 0.345 56.632 56.287 -0.000 0.000 1.409 48 K CB -0.328 32.172 32.500 -0.000 0.000 0.758 48 K HN 0.782 nan 8.250 nan 0.000 0.488 49 A N 3.509 126.329 122.820 0.000 0.000 1.832 49 A HA -0.202 4.118 4.320 0.000 0.000 0.214 49 A C 1.960 179.544 177.584 0.000 0.000 1.200 49 A CA 1.221 53.258 52.037 0.000 0.000 0.610 49 A CB -0.202 18.798 19.000 0.000 0.000 0.842 49 A HN 0.757 nan 8.150 nan 0.000 0.444 50 E N -0.201 119.999 120.200 0.000 0.000 2.028 50 E HA -0.296 4.054 4.350 0.000 0.000 0.217 50 E C 2.086 178.686 176.600 -0.000 0.000 1.039 50 E CA 1.893 58.293 56.400 0.000 0.000 0.882 50 E CB -0.362 29.337 29.700 -0.000 0.000 0.794 50 E HN 0.828 nan 8.360 nan 0.000 0.488 51 E N 0.582 120.782 120.200 -0.000 0.000 2.171 51 E HA -0.251 4.099 4.350 0.000 0.000 0.197 51 E C 2.027 178.627 176.600 -0.000 0.000 0.997 51 E CA 1.149 57.549 56.400 -0.000 0.000 0.810 51 E CB -0.313 29.387 29.700 -0.000 0.000 0.738 51 E HN 0.259 nan 8.360 nan 0.000 0.467 52 A N 2.047 124.867 122.820 -0.000 0.000 1.859 52 A HA -0.178 4.142 4.320 0.000 0.000 0.217 52 A C 2.351 179.935 177.584 0.000 0.000 1.198 52 A CA 1.734 53.771 52.037 -0.000 0.000 0.629 52 A CB -0.884 18.116 19.000 0.000 0.000 0.830 52 A HN 0.262 nan 8.150 nan 0.000 0.446 53 L N -0.961 120.262 121.223 0.000 0.000 2.017 53 L HA -0.217 4.123 4.340 0.000 0.000 0.208 53 L C 2.616 179.486 176.870 0.000 0.000 1.073 53 L CA 1.913 56.753 54.840 0.000 0.000 0.745 53 L CB -0.456 41.603 42.059 0.000 0.000 0.894 53 L HN 0.365 nan 8.230 nan 0.000 0.432 54 K N 0.143 120.543 120.400 0.000 0.000 2.077 54 K HA -0.247 4.073 4.320 0.000 0.000 0.213 54 K C 2.021 178.621 176.600 -0.000 0.000 1.051 54 K CA 1.836 58.123 56.287 -0.000 0.000 0.929 54 K CB -0.280 32.220 32.500 -0.000 0.000 0.715 54 K HN 0.256 nan 8.250 nan 0.000 0.451 55 I N 0.480 121.050 120.570 -0.000 0.000 2.233 55 I HA -0.279 3.891 4.170 0.000 0.000 0.243 55 I C 2.590 178.707 176.117 -0.000 0.000 1.093 55 I CA 0.829 62.128 61.300 -0.000 0.000 1.380 55 I CB -0.206 37.794 38.000 -0.001 0.000 1.067 55 I HN 0.316 nan 8.210 nan 0.000 0.413 56 M N 0.739 120.339 119.600 -0.000 0.000 2.108 56 M HA -0.321 4.159 4.480 0.000 0.000 0.257 56 M C 2.451 178.752 176.300 0.000 0.000 1.071 56 M CA 2.100 57.401 55.300 0.000 0.000 1.093 56 M CB -0.236 32.364 32.600 0.000 0.000 1.345 56 M HN 0.099 nan 8.290 nan 0.000 0.403 57 R N 0.343 120.843 120.500 0.000 0.000 2.073 57 R HA -0.107 4.233 4.340 0.000 0.000 0.234 57 R C 2.087 178.387 176.300 0.000 0.000 1.134 57 R CA 1.741 57.841 56.100 0.001 0.000 0.952 57 R CB -0.474 29.826 30.300 0.001 0.000 0.850 57 R HN 0.431 nan 8.270 nan 0.000 0.433 58 K N 0.029 120.429 120.400 -0.000 0.000 2.063 58 K HA -0.112 4.208 4.320 0.000 0.000 0.208 58 K C 2.145 178.745 176.600 -0.001 0.000 1.048 58 K CA 1.483 57.769 56.287 -0.001 0.000 0.928 58 K CB -0.264 32.235 32.500 -0.001 0.000 0.713 58 K HN 0.214 nan 8.250 nan 0.000 0.442 59 A N 1.777 124.596 122.820 -0.001 0.000 1.851 59 A HA -0.276 4.044 4.320 0.000 0.000 0.216 59 A C 2.136 179.720 177.584 0.000 0.000 1.195 59 A CA 1.931 53.967 52.037 -0.001 0.000 0.622 59 A CB -0.734 18.266 19.000 -0.000 0.000 0.831 59 A HN 0.462 nan 8.150 nan 0.000 0.444 60 E N -0.262 119.938 120.200 0.001 0.000 2.114 60 E HA -0.243 4.107 4.350 0.000 0.000 0.199 60 E C 2.110 178.711 176.600 0.002 0.000 1.008 60 E CA 1.693 58.094 56.400 0.002 0.000 0.810 60 E CB -0.224 29.478 29.700 0.002 0.000 0.739 60 E HN 0.570 nan 8.360 nan 0.000 0.456 61 S N 0.063 115.764 115.700 0.001 0.000 2.361 61 S HA -0.148 4.322 4.470 0.000 0.000 0.214 61 S C 2.026 176.626 174.600 0.000 0.000 1.034 61 S CA 1.457 59.657 58.200 0.001 0.000 1.025 61 S CB -0.554 62.646 63.200 0.000 0.000 0.996 61 S HN 0.425 nan 8.310 nan 0.000 0.422 62 L N 1.305 122.526 121.223 -0.002 0.000 2.151 62 L HA -0.211 4.129 4.340 0.000 0.000 0.215 62 L C 2.435 179.302 176.870 -0.005 0.000 1.084 62 L CA 1.495 56.332 54.840 -0.005 0.000 0.764 62 L CB -0.987 41.068 42.059 -0.006 0.000 0.891 62 L HN 0.451 nan 8.230 nan 0.000 0.435 63 I N -0.314 120.256 120.570 -0.001 0.000 2.133 63 I HA -0.285 3.885 4.170 0.000 0.000 0.238 63 I C 2.281 178.401 176.117 0.005 0.000 1.074 63 I CA 1.434 62.734 61.300 0.001 0.000 1.342 63 I CB -0.480 37.522 38.000 0.004 0.000 1.053 63 I HN 0.268 nan 8.210 nan 0.000 0.404 64 D N 1.134 121.539 120.400 0.008 0.000 2.182 64 D HA -0.166 4.474 4.640 0.000 0.000 0.201 64 D C 2.132 178.440 176.300 0.014 0.000 0.986 64 D CA 1.205 55.214 54.000 0.015 0.000 0.847 64 D CB 0.012 40.820 40.800 0.013 0.000 0.942 64 D HN 0.427 nan 8.370 nan 0.000 0.467 65 K N 0.659 121.062 120.400 0.004 0.000 2.062 65 K HA 0.012 4.332 4.320 0.000 0.000 0.205 65 K C 2.203 178.794 176.600 -0.016 0.000 1.051 65 K CA 0.859 57.145 56.287 -0.002 0.000 0.941 65 K CB -0.055 32.441 32.500 -0.006 0.000 0.719 65 K HN -0.035 nan 8.250 nan 0.000 0.440 66 A N 1.732 124.539 122.820 -0.021 0.000 2.076 66 A HA -0.097 4.223 4.320 0.000 0.000 0.220 66 A C 2.269 179.814 177.584 -0.065 0.000 1.160 66 A CA 1.750 53.760 52.037 -0.045 0.000 0.653 66 A CB -0.525 18.455 19.000 -0.033 0.000 0.801 66 A HN 0.351 nan 8.150 nan 0.000 0.455 67 A N -1.140 121.675 122.820 -0.007 0.000 2.169 67 A HA 0.153 4.473 4.320 0.000 0.000 0.212 67 A C 1.902 179.555 177.584 0.115 0.000 1.153 67 A CA 1.537 53.616 52.037 0.071 0.000 0.756 67 A CB -0.201 18.862 19.000 0.105 0.000 0.813 67 A HN 0.354 nan 8.150 nan 0.000 0.471 68 K N 0.585 121.003 120.400 0.030 0.000 1.978 68 K HA -0.008 4.312 4.320 0.000 0.000 0.214 68 K C 1.361 177.975 176.600 0.023 0.000 1.049 68 K CA 1.487 57.803 56.287 0.048 0.000 0.939 68 K CB -0.853 31.653 32.500 0.011 0.000 0.721 68 K HN 0.403 nan 8.250 nan 0.000 0.441 69 G N -1.305 107.418 108.800 -0.130 0.000 2.510 69 G HA2 0.169 4.129 3.960 0.000 0.000 0.280 69 G HA3 0.169 4.129 3.960 0.000 0.000 0.280 69 G C -0.032 174.391 174.900 -0.794 0.000 1.386 69 G CA 0.098 45.053 45.100 -0.241 0.000 1.047 69 G HN 0.301 nan 8.290 nan 0.000 0.527 70 S N -1.292 114.036 115.700 -0.620 0.000 2.763 70 S HA 0.081 4.551 4.470 0.000 0.000 0.237 70 S C 1.447 175.840 174.600 -0.345 0.000 0.966 70 S CA 0.545 58.322 58.200 -0.704 0.000 1.017 70 S CB -0.075 63.045 63.200 -0.135 0.000 0.780 70 S HN 0.431 nan 8.310 nan 0.000 0.476 71 T N 2.055 116.430 114.554 -0.298 0.000 2.735 71 T HA 0.170 4.520 4.350 0.000 0.000 0.256 71 T C 1.529 176.174 174.700 -0.091 0.000 1.042 71 T CA 0.769 62.784 62.100 -0.142 0.000 1.147 71 T CB -0.199 68.606 68.868 -0.106 0.000 0.865 71 T HN 0.323 nan 8.240 nan 0.000 0.421 72 L N -1.357 119.814 121.223 -0.086 0.000 2.356 72 L HA 0.241 4.581 4.340 0.000 0.000 0.193 72 L C 0.298 177.218 176.870 0.084 0.000 1.087 72 L CA 0.104 54.942 54.840 -0.003 0.000 0.817 72 L CB -0.084 41.979 42.059 0.006 0.000 1.035 72 L HN 0.351 nan 8.230 nan 0.000 0.482 73 H N 1.470 120.538 119.070 -0.004 0.000 3.674 73 H HA -0.171 4.385 4.556 -0.000 0.000 0.247 73 H C 0.032 175.359 175.328 -0.003 0.000 0.617 73 H CA 0.558 56.604 56.048 -0.003 0.000 0.743 73 H CB 0.035 29.795 29.762 -0.004 0.000 1.216 73 H HN 0.249 nan 8.280 nan 0.000 0.303 74 K N -0.074 120.373 120.400 0.078 0.000 2.376 74 K HA -0.195 4.125 4.320 0.000 0.000 0.463 74 K C 0.881 177.496 176.600 0.024 0.000 1.822 74 K CA 0.932 57.228 56.287 0.015 0.000 0.723 74 K CB -1.303 31.206 32.500 0.015 0.000 1.223 74 K HN 0.692 nan 8.250 nan 0.000 0.631 75 N N 1.301 120.010 118.700 0.015 0.000 2.398 75 N HA 0.120 4.860 4.740 0.000 0.000 0.188 75 N C 1.453 176.973 175.510 0.017 0.000 1.122 75 N CA 0.892 53.949 53.050 0.012 0.000 0.866 75 N CB 0.033 38.524 38.487 0.006 0.000 0.970 75 N HN 0.521 nan 8.380 nan 0.000 0.462 76 A N 1.502 124.337 122.820 0.026 0.000 1.877 76 A HA 0.027 4.347 4.320 0.000 0.000 0.216 76 A C 2.441 180.038 177.584 0.022 0.000 1.186 76 A CA 1.711 53.763 52.037 0.025 0.000 0.620 76 A CB -0.666 18.354 19.000 0.034 0.000 0.822 76 A HN 0.309 nan 8.150 nan 0.000 0.443 77 A N -0.038 122.799 122.820 0.029 0.000 1.858 77 A HA 0.144 4.464 4.320 0.000 0.000 0.216 77 A C 2.559 180.152 177.584 0.016 0.000 1.190 77 A CA 2.322 54.373 52.037 0.023 0.000 0.617 77 A CB -1.266 17.753 19.000 0.031 0.000 0.827 77 A HN 1.175 nan 8.150 nan 0.000 0.443 78 A N -0.012 122.818 122.820 0.016 0.000 1.896 78 A HA -0.282 4.038 4.320 0.000 0.000 0.220 78 A C 2.270 179.859 177.584 0.008 0.000 1.206 78 A CA 2.003 54.047 52.037 0.011 0.000 0.647 78 A CB -0.626 18.379 19.000 0.009 0.000 0.828 78 A HN 0.597 nan 8.150 nan 0.000 0.455 79 R N -1.242 119.263 120.500 0.008 0.000 2.096 79 R HA -0.134 4.206 4.340 0.000 0.000 0.229 79 R C 2.429 178.732 176.300 0.006 0.000 1.134 79 R CA 1.346 57.450 56.100 0.006 0.000 0.917 79 R CB -0.543 29.761 30.300 0.007 0.000 0.832 79 R HN 0.456 nan 8.270 nan 0.000 0.430 80 R N 1.377 121.881 120.500 0.007 0.000 2.227 80 R HA -0.269 4.071 4.340 0.000 0.000 0.246 80 R C 2.130 178.433 176.300 0.004 0.000 1.119 80 R CA 2.095 58.198 56.100 0.005 0.000 0.930 80 R CB -0.877 29.426 30.300 0.006 0.000 0.912 80 R HN 0.384 nan 8.270 nan 0.000 0.435 81 K N 0.623 121.026 120.400 0.005 0.000 1.987 81 K HA -0.166 4.154 4.320 0.000 0.000 0.216 81 K C 2.413 179.016 176.600 0.004 0.000 1.051 81 K CA 2.195 58.484 56.287 0.004 0.000 0.942 81 K CB -0.439 32.064 32.500 0.005 0.000 0.722 81 K HN 0.374 nan 8.250 nan 0.000 0.444 82 S N 1.285 116.987 115.700 0.004 0.000 2.374 82 S HA -0.212 4.258 4.470 0.000 0.000 0.227 82 S C 2.095 176.696 174.600 0.002 0.000 1.037 82 S CA 1.296 59.498 58.200 0.003 0.000 1.024 82 S CB -0.384 62.817 63.200 0.003 0.000 0.861 82 S HN 0.229 nan 8.310 nan 0.000 0.456 83 R N 0.343 120.844 120.500 0.003 0.000 2.096 83 R HA 0.079 4.419 4.340 0.000 0.000 0.235 83 R C 2.509 178.811 176.300 0.002 0.000 1.127 83 R CA 1.434 57.535 56.100 0.002 0.000 0.968 83 R CB -0.519 29.782 30.300 0.002 0.000 0.861 83 R HN 0.407 nan 8.270 nan 0.000 0.440 84 L N 0.450 121.675 121.223 0.002 0.000 2.023 84 L HA -0.143 4.197 4.340 0.000 0.000 0.205 84 L C 2.082 178.953 176.870 0.001 0.000 1.073 84 L CA 1.742 56.583 54.840 0.002 0.000 0.745 84 L CB -0.297 41.763 42.059 0.002 0.000 0.900 84 L HN 0.308 nan 8.230 nan 0.000 0.435 85 M N -0.745 118.856 119.600 0.002 0.000 2.159 85 M HA -0.253 4.227 4.480 0.000 0.000 0.263 85 M C 2.309 178.609 176.300 0.001 0.000 1.063 85 M CA 1.588 56.889 55.300 0.001 0.000 1.110 85 M CB -0.357 32.244 32.600 0.002 0.000 1.374 85 M HN 0.187 nan 8.290 nan 0.000 0.411 86 R N 0.699 121.199 120.500 0.001 0.000 2.088 86 R HA -0.152 4.188 4.340 0.000 0.000 0.232 86 R C 2.093 178.394 176.300 0.001 0.000 1.136 86 R CA 1.935 58.035 56.100 0.001 0.000 0.926 86 R CB -0.110 30.191 30.300 0.001 0.000 0.837 86 R HN 0.225 nan 8.270 nan 0.000 0.429 87 K N -0.416 119.985 120.400 0.001 0.000 2.000 87 K HA -0.221 4.099 4.320 0.000 0.000 0.218 87 K C 2.024 178.625 176.600 0.001 0.000 1.053 87 K CA 2.227 58.514 56.287 0.001 0.000 0.946 87 K CB -0.640 31.860 32.500 0.001 0.000 0.723 87 K HN 0.020 nan 8.250 nan 0.000 0.446 88 V N 1.385 121.299 119.914 0.001 0.000 2.250 88 V HA -0.333 3.787 4.120 0.000 0.000 0.250 88 V C 2.541 178.636 176.094 0.001 0.000 1.060 88 V CA 2.305 64.605 62.300 0.001 0.000 1.030 88 V CB -0.620 31.204 31.823 0.001 0.000 0.643 88 V HN 0.381 nan 8.190 nan 0.000 0.445 89 R N -0.153 120.347 120.500 0.001 0.000 2.080 89 R HA -0.227 4.113 4.340 0.000 0.000 0.236 89 R C 2.416 178.716 176.300 0.000 0.000 1.137 89 R CA 2.147 58.248 56.100 0.001 0.000 0.943 89 R CB -0.333 29.967 30.300 0.001 0.000 0.846 89 R HN 0.650 nan 8.270 nan 0.000 0.431 90 Q N 0.252 120.052 119.800 0.001 0.000 2.135 90 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 90 Q C 2.257 178.258 176.000 0.000 0.000 0.981 90 Q CA 1.618 57.421 55.803 0.000 0.000 0.856 90 Q CB -0.164 28.574 28.738 0.001 0.000 0.902 90 Q HN 0.384 nan 8.270 nan 0.000 0.425 91 L N 0.168 121.391 121.223 0.000 0.000 2.201 91 L HA -0.143 4.197 4.340 0.000 0.000 0.212 91 L C 1.964 178.834 176.870 0.000 0.000 1.105 91 L CA 0.778 55.618 54.840 0.000 0.000 0.775 91 L CB -0.125 41.934 42.059 0.000 0.000 0.913 91 L HN 0.207 nan 8.230 nan 0.000 0.440 92 L N -0.649 120.574 121.223 0.000 0.000 2.610 92 L HA -0.022 4.318 4.340 0.000 0.000 0.232 92 L C 0.719 177.589 176.870 0.000 0.000 1.149 92 L CA 0.082 54.923 54.840 0.000 0.000 0.872 92 L CB -0.179 41.881 42.059 0.000 0.000 0.992 92 L HN 0.141 nan 8.230 nan 0.000 0.447 93 E N 1.490 121.690 120.200 0.000 0.000 2.148 93 E HA 0.268 4.617 4.350 0.000 0.000 0.308 93 E C 0.411 177.011 176.600 0.000 0.000 1.278 93 E CA 0.055 56.455 56.400 0.000 0.000 1.368 93 E CB 0.505 30.206 29.700 0.000 0.000 1.229 93 E HN 0.226 nan 8.360 nan 0.000 0.494 94 A N 0.212 123.033 122.820 0.000 0.000 2.869 94 A HA 0.535 4.855 4.320 0.000 0.000 0.197 94 A C 0.762 178.346 177.584 0.000 0.000 0.953 94 A CA 0.177 52.215 52.037 0.000 0.000 1.218 94 A CB -0.035 18.965 19.000 0.000 0.000 1.249 94 A HN 0.361 nan 8.150 nan 0.000 0.512 95 A N -1.693 121.127 122.820 0.000 0.000 3.562 95 A HA 0.005 4.325 4.320 0.000 0.000 0.232 95 A C 2.342 179.926 177.584 0.000 0.000 1.178 95 A CA 1.507 53.544 52.037 0.000 0.000 1.500 95 A CB -2.130 16.870 19.000 0.000 0.000 1.009 95 A HN 2.236 nan 8.150 nan 0.000 0.862 96 G N 0.029 108.829 108.800 0.000 0.000 2.988 96 G HA2 0.322 4.282 3.960 0.000 0.000 0.204 96 G HA3 0.322 4.282 3.960 0.000 0.000 0.204 96 G C 1.360 176.260 174.900 0.000 0.000 1.378 96 G CA 2.910 48.010 45.100 0.000 0.000 0.781 96 G HN 2.658 nan 8.290 nan 0.000 0.738 97 A N -1.556 121.265 122.820 0.000 0.000 2.773 97 A HA 0.050 4.370 4.320 0.000 0.000 0.277 97 A C -1.565 176.020 177.584 0.000 0.000 1.374 97 A CA 0.408 52.445 52.037 0.000 0.000 0.725 97 A CB -2.170 16.830 19.000 0.000 0.000 1.108 97 A HN 0.871 nan 8.150 nan 0.000 0.392 98 P HA 0.086 nan 4.420 nan 0.000 0.247 98 P C 1.189 178.490 177.300 0.000 0.000 1.147 98 P CA 0.387 63.487 63.100 0.000 0.000 0.964 98 P CB 0.136 31.836 31.700 0.000 0.000 0.944 99 L N 3.997 125.220 121.223 0.000 0.000 1.909 99 L HA -0.132 4.208 4.340 0.000 0.000 0.216 99 L C 2.706 179.577 176.870 0.000 0.000 1.097 99 L CA 0.952 55.792 54.840 0.000 0.000 0.777 99 L CB -0.831 41.228 42.059 0.000 0.000 0.887 99 L HN 0.162 nan 8.230 nan 0.000 0.432 100 I N 0.575 121.145 120.570 0.000 0.000 2.227 100 I HA -0.294 3.876 4.170 0.000 0.000 0.250 100 I C 1.565 177.683 176.117 0.000 0.000 1.087 100 I CA 1.199 62.499 61.300 0.000 0.000 1.352 100 I CB -1.247 36.753 38.000 0.000 0.000 1.043 100 I HN 0.716 nan 8.210 nan 0.000 0.425 101 G N 1.073 109.873 108.800 0.000 0.000 2.473 101 G HA2 -0.283 3.677 3.960 0.000 0.000 0.307 101 G HA3 -0.283 3.677 3.960 0.000 0.000 0.307 101 G C 0.917 175.817 174.900 0.001 0.000 0.937 101 G CA 0.473 45.573 45.100 0.000 0.000 0.947 101 G HN 0.588 nan 8.290 nan 0.000 0.513 102 G N 0.642 109.443 108.800 0.001 0.000 2.800 102 G HA2 0.251 4.211 3.960 0.000 0.000 0.190 102 G HA3 0.251 4.211 3.960 0.000 0.000 0.190 102 G C 1.463 176.364 174.900 0.001 0.000 1.468 102 G CA 0.693 45.793 45.100 0.001 0.000 0.840 102 G HN 1.417 nan 8.290 nan 0.000 0.588 103 G N -0.130 108.671 108.800 0.001 0.000 2.991 103 G HA2 0.410 4.370 3.960 0.000 0.000 0.262 103 G HA3 0.410 4.370 3.960 0.000 0.000 0.262 103 G C -0.396 174.504 174.900 0.001 0.000 0.765 103 G CA -0.080 45.020 45.100 0.001 0.000 2.051 103 G HN 0.280 nan 8.290 nan 0.000 0.602 104 L N 0.646 121.870 121.223 0.001 0.000 2.753 104 L HA 0.140 4.480 4.340 0.000 0.000 0.259 104 L C -0.029 176.841 176.870 0.001 0.000 0.958 104 L CA -0.619 54.221 54.840 0.001 0.000 0.955 104 L CB 2.027 44.086 42.059 0.001 0.000 1.317 104 L HN 0.229 nan 8.230 nan 0.000 0.436 105 S N 2.768 118.468 115.700 0.001 0.000 2.498 105 S HA 0.577 5.047 4.470 0.000 0.000 0.314 105 S C 0.484 175.085 174.600 0.001 0.000 1.141 105 S CA -0.101 58.099 58.200 0.001 0.000 1.087 105 S CB 0.397 63.597 63.200 0.001 0.000 1.178 105 S HN 0.604 nan 8.310 nan 0.000 0.533 106 A N 0.000 122.820 122.820 0.001 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486