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 3mgj_1_B DATA FIRST_RESID 2 DATA SEQUENCE FXREIELRGH IIDSLILPKV FDKILDXGGD YKVLEFEIGK RKTDPSYAKI DATA SEQUENCE LVIGRDERHV DEILNELRDL GAEIPEIEEV ELQPA 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.807 175.800 0.012 0.000 0.967 2 F CA 0.000 58.014 58.000 0.023 0.000 1.383 2 F CB 0.000 39.016 39.000 0.026 0.000 1.145 5 E N 2.040 122.224 120.200 -0.027 0.000 2.175 5 E HA 0.703 5.053 4.350 0.000 0.000 0.278 5 E C -0.228 176.380 176.600 0.013 0.000 0.969 5 E CA -0.613 55.788 56.400 0.002 0.000 0.796 5 E CB 0.971 30.668 29.700 -0.004 0.000 1.104 5 E HN 0.665 nan 8.360 nan 0.000 0.395 6 I N 0.454 121.041 120.570 0.029 0.000 2.957 6 I HA 0.618 4.788 4.170 0.000 0.000 0.310 6 I C -0.971 175.159 176.117 0.022 0.000 1.063 6 I CA -0.847 60.465 61.300 0.021 0.000 1.033 6 I CB 2.171 40.188 38.000 0.028 0.000 1.230 6 I HN 0.493 nan 8.210 nan 0.000 0.447 7 E N 4.235 124.435 120.200 -0.001 0.000 2.248 7 E HA 0.527 4.877 4.350 0.000 0.000 0.267 7 E C -1.961 174.634 176.600 -0.009 0.000 0.877 7 E CA -0.846 55.550 56.400 -0.007 0.000 0.759 7 E CB 2.352 32.002 29.700 -0.084 0.000 1.182 7 E HN 0.717 nan 8.360 nan 0.000 0.418 8 L N 4.358 125.588 121.223 0.011 0.000 2.287 8 L HA 0.559 4.899 4.340 0.000 0.000 0.287 8 L C 0.102 176.973 176.870 0.002 0.000 1.022 8 L CA -0.634 54.202 54.840 -0.007 0.000 0.814 8 L CB 1.489 43.535 42.059 -0.023 0.000 1.217 8 L HN 0.462 nan 8.230 nan 0.000 0.420 9 R N 1.567 122.064 120.500 -0.006 0.000 2.664 9 R HA 0.818 5.158 4.340 0.000 0.000 0.286 9 R C 0.063 176.366 176.300 0.006 0.000 0.967 9 R CA 0.249 56.356 56.100 0.012 0.000 0.933 9 R CB 2.067 32.361 30.300 -0.011 0.000 1.146 9 R HN 0.833 nan 8.270 nan 0.000 0.468 10 G N 1.010 109.819 108.800 0.015 0.000 2.225 10 G HA2 -0.202 3.758 3.960 0.000 0.000 0.203 10 G HA3 -0.202 3.758 3.960 0.000 0.000 0.203 10 G C -1.485 173.448 174.900 0.056 0.000 1.335 10 G CA -0.596 44.525 45.100 0.035 0.000 1.183 10 G HN 0.669 nan 8.290 nan 0.000 0.488 11 H N 1.930 120.989 119.070 -0.018 0.000 2.923 11 H HA 0.519 5.075 4.556 0.000 0.000 0.251 11 H C 1.608 176.927 175.328 -0.014 0.000 1.741 11 H CA -0.537 55.503 56.048 -0.014 0.000 1.387 11 H CB -0.404 29.352 29.762 -0.009 0.000 1.740 11 H HN 0.339 nan 8.280 nan 0.000 0.544 12 I N 3.579 123.996 120.570 -0.255 0.000 2.876 12 I HA -0.172 3.998 4.170 0.000 0.000 0.264 12 I C 1.566 177.530 176.117 -0.255 0.000 1.204 12 I CA 0.334 61.508 61.300 -0.210 0.000 1.485 12 I CB -0.575 37.336 38.000 -0.148 0.000 1.103 12 I HN 0.538 nan 8.210 nan 0.000 0.446 13 I N 1.067 121.397 120.570 -0.401 0.000 2.130 13 I HA -0.212 3.958 4.170 0.000 0.000 0.234 13 I C 1.680 177.665 176.117 -0.219 0.000 1.067 13 I CA 1.579 62.749 61.300 -0.217 0.000 1.339 13 I CB -1.101 36.841 38.000 -0.097 0.000 1.073 13 I HN 0.136 nan 8.210 nan 0.000 0.405 14 D N 0.843 121.068 120.400 -0.291 0.000 2.370 14 D HA 0.024 4.664 4.640 0.000 0.000 0.230 14 D C 0.529 176.843 176.300 0.023 0.000 1.143 14 D CA -0.015 53.983 54.000 -0.003 0.000 0.834 14 D CB 0.094 41.010 40.800 0.193 0.000 0.944 14 D HN 0.294 nan 8.370 nan 0.000 0.504 15 S N -1.409 114.231 115.700 -0.099 0.000 2.747 15 S HA 0.433 4.903 4.470 0.000 0.000 0.300 15 S C 0.703 175.270 174.600 -0.055 0.000 1.121 15 S CA -0.799 57.387 58.200 -0.024 0.000 0.995 15 S CB 1.218 64.419 63.200 0.001 0.000 1.113 15 S HN 0.084 nan 8.310 nan 0.000 0.547 16 L N 1.029 122.225 121.223 -0.045 0.000 2.700 16 L HA 0.335 4.675 4.340 0.000 0.000 0.234 16 L C 1.732 178.538 176.870 -0.107 0.000 1.156 16 L CA -0.045 54.754 54.840 -0.069 0.000 0.946 16 L CB -0.392 41.642 42.059 -0.042 0.000 1.216 16 L HN 0.699 nan 8.230 nan 0.000 0.493 17 I N 0.545 121.049 120.570 -0.109 0.000 2.113 17 I HA -0.340 3.830 4.170 0.000 0.000 0.242 17 I C 2.103 178.075 176.117 -0.242 0.000 1.064 17 I CA 2.018 63.237 61.300 -0.135 0.000 1.320 17 I CB -0.042 37.894 38.000 -0.108 0.000 1.028 17 I HN 0.208 nan 8.210 nan 0.000 0.406 18 L N 0.092 121.118 121.223 -0.329 0.000 2.044 18 L HA -0.078 4.262 4.340 0.000 0.000 0.205 18 L C -0.110 176.245 176.870 -0.858 0.000 1.075 18 L CA 1.350 55.778 54.840 -0.686 0.000 0.747 18 L CB -2.122 39.563 42.059 -0.624 0.000 0.903 18 L HN 0.208 nan 8.230 nan 0.000 0.435 19 P HA -0.174 nan 4.420 nan 0.000 0.215 19 P C 1.412 178.610 177.300 -0.169 0.000 1.153 19 P CA 1.412 64.370 63.100 -0.236 0.000 0.853 19 P CB 0.029 31.674 31.700 -0.092 0.000 0.788 20 K N -0.513 119.793 120.400 -0.157 0.000 2.032 20 K HA -0.112 4.208 4.320 0.000 0.000 0.209 20 K C 1.989 178.531 176.600 -0.098 0.000 1.048 20 K CA 1.419 57.650 56.287 -0.093 0.000 0.927 20 K CB -0.984 31.471 32.500 -0.076 0.000 0.712 20 K HN -0.054 nan 8.250 nan 0.000 0.441 21 V N 1.083 120.887 119.914 -0.183 0.000 2.287 21 V HA -0.268 3.852 4.120 0.000 0.000 0.248 21 V C 2.148 178.215 176.094 -0.045 0.000 1.053 21 V CA 1.775 63.989 62.300 -0.143 0.000 1.027 21 V CB -0.571 31.119 31.823 -0.221 0.000 0.646 21 V HN 0.175 nan 8.190 nan 0.000 0.447 22 F N 0.547 120.341 119.950 -0.259 0.000 2.134 22 F HA -0.130 4.397 4.527 0.000 0.000 0.299 22 F C 2.395 178.135 175.800 -0.100 0.000 1.097 22 F CA 1.142 58.903 58.000 -0.398 0.000 1.264 22 F CB -1.235 37.504 39.000 -0.436 0.000 1.001 22 F HN 0.256 nan 8.300 nan 0.000 0.479 23 D N 0.017 120.501 120.400 0.140 0.000 2.144 23 D HA -0.144 4.496 4.640 0.000 0.000 0.199 23 D C 2.242 178.595 176.300 0.089 0.000 0.984 23 D CA 1.053 55.119 54.000 0.110 0.000 0.834 23 D CB -0.157 40.683 40.800 0.066 0.000 0.955 23 D HN 0.076 nan 8.370 nan 0.000 0.465 24 K N 0.946 121.384 120.400 0.062 0.000 1.984 24 K HA -0.011 4.309 4.320 0.000 0.000 0.209 24 K C 2.181 178.828 176.600 0.079 0.000 1.046 24 K CA 0.636 56.956 56.287 0.055 0.000 0.934 24 K CB -0.656 31.862 32.500 0.030 0.000 0.717 24 K HN 0.099 nan 8.250 nan 0.000 0.438 25 I N 0.622 121.248 120.570 0.093 0.000 2.113 25 I HA -0.375 3.795 4.170 0.000 0.000 0.242 25 I C 2.179 178.383 176.117 0.144 0.000 1.064 25 I CA 1.571 62.944 61.300 0.121 0.000 1.320 25 I CB -0.418 37.686 38.000 0.172 0.000 1.028 25 I HN 0.123 nan 8.210 nan 0.000 0.406 26 L N -0.092 121.237 121.223 0.177 0.000 2.056 26 L HA -0.153 4.188 4.340 0.000 0.000 0.207 26 L C 1.336 178.274 176.870 0.115 0.000 1.078 26 L CA 0.599 55.532 54.840 0.155 0.000 0.749 26 L CB -0.709 41.453 42.059 0.172 0.000 0.901 26 L HN 0.287 nan 8.230 nan 0.000 0.433 30 G N -0.501 108.407 108.800 0.180 0.000 2.557 30 G HA2 0.574 4.534 3.960 0.000 0.000 0.302 30 G HA3 0.574 4.534 3.960 0.000 0.000 0.302 30 G C -1.408 173.551 174.900 0.098 0.000 1.311 30 G CA -0.174 44.992 45.100 0.111 0.000 1.030 30 G HN 0.102 nan 8.290 nan 0.000 0.509 31 D N -2.377 118.065 120.400 0.070 0.000 2.570 31 D HA 0.562 5.202 4.640 0.000 0.000 0.244 31 D C -1.383 174.951 176.300 0.057 0.000 1.178 31 D CA -0.466 53.542 54.000 0.014 0.000 0.881 31 D CB 1.995 42.744 40.800 -0.086 0.000 1.453 31 D HN 0.401 nan 8.370 nan 0.000 0.447 32 Y N -1.247 119.003 120.300 -0.083 0.000 2.605 32 Y HA 0.773 5.324 4.550 0.000 0.000 0.343 32 Y C -1.041 174.784 175.900 -0.125 0.000 1.036 32 Y CA -0.983 57.062 58.100 -0.092 0.000 1.065 32 Y CB 1.458 39.855 38.460 -0.105 0.000 1.288 32 Y HN -0.120 nan 8.280 nan 0.000 0.481 33 K N 1.855 122.278 120.400 0.040 0.000 2.507 33 K HA 0.416 4.736 4.320 0.000 0.000 0.251 33 K C -1.600 175.074 176.600 0.124 0.000 0.943 33 K CA -0.912 55.371 56.287 -0.006 0.000 0.794 33 K CB 2.828 35.306 32.500 -0.036 0.000 1.188 33 K HN 0.676 nan 8.250 nan 0.000 0.428 34 V N 5.440 125.442 119.914 0.148 0.000 2.370 34 V HA 0.088 4.208 4.120 0.000 0.000 0.257 34 V C 1.715 177.895 176.094 0.143 0.000 1.064 34 V CA 0.009 62.429 62.300 0.200 0.000 0.975 34 V CB -0.062 31.919 31.823 0.264 0.000 1.067 34 V HN 0.654 nan 8.190 nan 0.000 0.485 35 L N 3.106 124.409 121.223 0.134 0.000 2.162 35 L HA 0.247 4.587 4.340 0.000 0.000 0.205 35 L C 0.885 177.826 176.870 0.118 0.000 1.086 35 L CA 1.049 55.949 54.840 0.100 0.000 0.778 35 L CB 0.172 42.277 42.059 0.078 0.000 0.928 35 L HN 0.602 nan 8.230 nan 0.000 0.446 36 E N -1.159 119.139 120.200 0.162 0.000 2.340 36 E HA 0.428 4.778 4.350 0.000 0.000 0.273 36 E C -1.738 174.975 176.600 0.190 0.000 0.891 36 E CA -0.562 55.941 56.400 0.171 0.000 0.757 36 E CB 3.018 32.846 29.700 0.213 0.000 1.231 36 E HN -0.153 nan 8.360 nan 0.000 0.439 37 F N 1.992 121.903 119.950 -0.065 0.000 2.653 37 F HA 0.248 4.775 4.527 0.000 0.000 0.327 37 F C -1.272 174.357 175.800 -0.286 0.000 1.195 37 F CA -0.405 57.500 58.000 -0.159 0.000 0.993 37 F CB 1.382 40.346 39.000 -0.060 0.000 1.259 37 F HN 0.252 nan 8.300 nan 0.000 0.478 38 E N 6.738 126.511 120.200 -0.711 0.000 2.185 38 E HA 0.347 4.697 4.350 0.000 0.000 0.261 38 E C -1.026 175.320 176.600 -0.423 0.000 0.879 38 E CA -0.714 55.383 56.400 -0.505 0.000 0.756 38 E CB 1.540 30.785 29.700 -0.758 0.000 1.152 38 E HN 0.641 nan 8.360 nan 0.000 0.416 39 I N 2.072 122.595 120.570 -0.077 0.000 2.634 39 I HA 0.092 4.262 4.170 0.000 0.000 0.284 39 I C 1.286 177.373 176.117 -0.050 0.000 1.124 39 I CA 0.318 61.613 61.300 -0.007 0.000 1.417 39 I CB 0.874 38.940 38.000 0.110 0.000 1.396 39 I HN 0.545 nan 8.210 nan 0.000 0.571 40 G N 5.915 114.695 108.800 -0.033 0.000 2.138 40 G HA2 -0.068 3.892 3.960 0.000 0.000 0.256 40 G HA3 -0.068 3.892 3.960 0.000 0.000 0.256 40 G C 1.151 176.055 174.900 0.008 0.000 1.141 40 G CA -0.228 44.869 45.100 -0.006 0.000 0.967 40 G HN 0.899 nan 8.290 nan 0.000 0.435 41 K N 1.533 121.936 120.400 0.006 0.000 2.049 41 K HA -0.201 4.119 4.320 0.000 0.000 0.219 41 K C 1.311 177.919 176.600 0.014 0.000 1.056 41 K CA 1.677 57.970 56.287 0.010 0.000 0.946 41 K CB -0.575 31.932 32.500 0.012 0.000 0.723 41 K HN 0.609 nan 8.250 nan 0.000 0.453 42 R N 0.928 121.438 120.500 0.016 0.000 2.700 42 R HA 0.433 4.773 4.340 0.000 0.000 0.253 42 R C 0.866 177.181 176.300 0.024 0.000 1.091 42 R CA 0.175 56.286 56.100 0.018 0.000 1.104 42 R CB -0.367 29.942 30.300 0.015 0.000 1.202 42 R HN 0.461 nan 8.270 nan 0.000 0.532 43 K N 0.815 121.231 120.400 0.026 0.000 3.358 43 K HA 0.141 4.462 4.320 0.000 0.000 0.297 43 K C 1.093 177.712 176.600 0.033 0.000 1.064 43 K CA 1.029 57.337 56.287 0.035 0.000 1.144 43 K CB -1.213 31.306 32.500 0.032 0.000 1.289 43 K HN 1.070 nan 8.250 nan 0.000 0.372 44 T N -4.396 110.176 114.554 0.031 0.000 3.154 44 T HA 0.117 4.467 4.350 0.000 0.000 0.258 44 T C -0.004 174.713 174.700 0.028 0.000 0.899 44 T CA 0.345 62.459 62.100 0.023 0.000 0.908 44 T CB 0.107 68.983 68.868 0.014 0.000 1.260 44 T HN 0.405 nan 8.240 nan 0.000 0.521 45 D N 3.192 123.610 120.400 0.030 0.000 2.466 45 D HA 0.536 5.176 4.640 0.000 0.000 0.262 45 D C -2.639 173.684 176.300 0.038 0.000 1.177 45 D CA -1.460 52.557 54.000 0.029 0.000 1.035 45 D CB 0.440 41.254 40.800 0.024 0.000 1.105 45 D HN 0.228 nan 8.370 nan 0.000 0.551 46 P HA 0.212 nan 4.420 nan 0.000 0.293 46 P C -0.898 176.411 177.300 0.015 0.000 1.313 46 P CA -0.577 62.544 63.100 0.037 0.000 0.787 46 P CB 1.044 32.769 31.700 0.041 0.000 0.910 47 S N 3.284 118.962 115.700 -0.037 0.000 2.608 47 S HA 0.563 5.033 4.470 0.000 0.000 0.261 47 S C -0.149 174.369 174.600 -0.137 0.000 1.314 47 S CA -0.201 57.902 58.200 -0.163 0.000 0.992 47 S CB 0.009 63.069 63.200 -0.233 0.000 0.935 47 S HN 0.625 nan 8.310 nan 0.000 0.564 48 Y N -2.584 117.501 120.300 -0.359 0.000 2.609 48 Y HA 0.784 5.334 4.550 0.000 0.000 0.336 48 Y C -1.176 174.432 175.900 -0.488 0.000 1.129 48 Y CA -1.701 56.201 58.100 -0.329 0.000 1.040 48 Y CB 0.875 39.227 38.460 -0.179 0.000 1.310 48 Y HN 0.921 nan 8.280 nan 0.000 0.460 49 A N 2.836 125.665 122.820 0.014 0.000 2.381 49 A HA 0.669 4.989 4.320 0.000 0.000 0.299 49 A C -1.550 176.153 177.584 0.198 0.000 1.049 49 A CA -1.172 50.870 52.037 0.008 0.000 0.715 49 A CB 1.214 20.211 19.000 -0.005 0.000 1.222 49 A HN 0.640 nan 8.150 nan 0.000 0.428 50 K N 2.449 122.992 120.400 0.239 0.000 2.253 50 K HA 0.509 4.829 4.320 0.000 0.000 0.277 50 K C -1.252 175.445 176.600 0.161 0.000 1.053 50 K CA -0.148 56.240 56.287 0.168 0.000 0.892 50 K CB 1.166 33.762 32.500 0.159 0.000 1.102 50 K HN 0.573 nan 8.250 nan 0.000 0.469 51 I N 3.427 124.082 120.570 0.141 0.000 2.404 51 I HA 0.217 4.387 4.170 0.000 0.000 0.293 51 I C -0.494 175.695 176.117 0.119 0.000 0.992 51 I CA -0.862 60.539 61.300 0.168 0.000 1.149 51 I CB 1.308 39.429 38.000 0.202 0.000 1.315 51 I HN 0.371 nan 8.210 nan 0.000 0.446 52 L N 7.868 129.159 121.223 0.113 0.000 2.257 52 L HA 0.541 4.881 4.340 0.000 0.000 0.290 52 L C -0.647 176.272 176.870 0.081 0.000 1.044 52 L CA -0.193 54.685 54.840 0.063 0.000 0.810 52 L CB 0.965 43.044 42.059 0.032 0.000 1.193 52 L HN 0.358 nan 8.230 nan 0.000 0.425 53 V N 6.790 126.739 119.914 0.058 0.000 2.427 53 V HA 0.450 4.571 4.120 0.000 0.000 0.286 53 V C 0.022 176.128 176.094 0.021 0.000 1.034 53 V CA -0.351 61.989 62.300 0.067 0.000 0.893 53 V CB 1.423 33.283 31.823 0.062 0.000 0.982 53 V HN 0.579 nan 8.190 nan 0.000 0.452 54 I N 3.829 124.412 120.570 0.023 0.000 2.465 54 I HA 0.815 4.986 4.170 0.000 0.000 0.291 54 I C 0.568 176.701 176.117 0.027 0.000 1.014 54 I CA 0.104 61.409 61.300 0.009 0.000 1.093 54 I CB 1.994 39.992 38.000 -0.004 0.000 1.267 54 I HN 0.748 nan 8.210 nan 0.000 0.431 55 G N 4.016 112.855 108.800 0.065 0.000 2.798 55 G HA2 0.491 4.451 3.960 0.000 0.000 0.286 55 G HA3 0.491 4.451 3.960 0.000 0.000 0.286 55 G C 0.133 175.191 174.900 0.263 0.000 1.389 55 G CA -0.665 44.508 45.100 0.121 0.000 0.894 55 G HN 0.526 nan 8.290 nan 0.000 0.488 56 R N -0.568 120.213 120.500 0.468 0.000 2.066 56 R HA 0.120 4.460 4.340 0.000 0.000 0.232 56 R C 0.106 176.535 176.300 0.214 0.000 1.131 56 R CA 1.881 58.131 56.100 0.249 0.000 0.955 56 R CB -0.127 30.246 30.300 0.123 0.000 0.851 56 R HN 0.749 nan 8.270 nan 0.000 0.432 57 D N -2.777 117.777 120.400 0.256 0.000 2.639 57 D HA -0.006 4.634 4.640 0.000 0.000 0.271 57 D C -0.113 176.217 176.300 0.050 0.000 1.254 57 D CA -0.786 53.307 54.000 0.156 0.000 0.810 57 D CB 0.613 41.454 40.800 0.070 0.000 1.351 57 D HN -0.115 nan 8.370 nan 0.000 0.427 58 E N -0.311 119.718 120.200 -0.285 0.000 2.118 58 E HA -0.223 4.127 4.350 0.000 0.000 0.195 58 E C 1.503 177.916 176.600 -0.312 0.000 0.992 58 E CA 1.094 57.024 56.400 -0.782 0.000 0.804 58 E CB 0.142 29.138 29.700 -1.173 0.000 0.741 58 E HN 0.375 nan 8.360 nan 0.000 0.458 59 R N -0.711 119.700 120.500 -0.148 0.000 2.092 59 R HA -0.141 4.199 4.340 0.000 0.000 0.231 59 R C 2.505 178.830 176.300 0.042 0.000 1.119 59 R CA 1.377 57.445 56.100 -0.053 0.000 0.970 59 R CB -0.525 29.758 30.300 -0.030 0.000 0.864 59 R HN 0.308 nan 8.270 nan 0.000 0.440 60 H N 1.144 120.198 119.070 -0.028 0.000 2.253 60 H HA -0.093 4.464 4.556 0.000 0.000 0.296 60 H C 1.925 177.278 175.328 0.042 0.000 1.074 60 H CA 1.945 58.001 56.048 0.015 0.000 1.263 60 H CB -0.507 29.273 29.762 0.030 0.000 1.363 60 H HN -0.121 nan 8.280 nan 0.000 0.489 61 V N 1.244 121.091 119.914 -0.112 0.000 2.324 61 V HA -0.281 3.839 4.120 0.000 0.000 0.250 61 V C 2.139 178.224 176.094 -0.016 0.000 1.060 61 V CA 2.328 64.574 62.300 -0.089 0.000 1.042 61 V CB -0.489 31.456 31.823 0.204 0.000 0.650 61 V HN 0.533 nan 8.190 nan 0.000 0.450 62 D N -0.765 119.636 120.400 0.001 0.000 2.178 62 D HA -0.160 4.480 4.640 0.000 0.000 0.202 62 D C 2.167 178.472 176.300 0.008 0.000 0.974 62 D CA 1.050 55.055 54.000 0.008 0.000 0.841 62 D CB -0.139 40.647 40.800 -0.023 0.000 0.953 62 D HN 0.574 nan 8.370 nan 0.000 0.478 63 E N 0.583 120.791 120.200 0.013 0.000 2.110 63 E HA -0.146 4.205 4.350 0.000 0.000 0.193 63 E C 2.246 178.860 176.600 0.023 0.000 0.988 63 E CA 0.547 56.965 56.400 0.029 0.000 0.804 63 E CB 0.030 29.770 29.700 0.067 0.000 0.745 63 E HN 0.274 nan 8.360 nan 0.000 0.458 64 I N 0.507 121.076 120.570 -0.001 0.000 2.163 64 I HA -0.271 3.899 4.170 0.000 0.000 0.240 64 I C 2.331 178.455 176.117 0.011 0.000 1.081 64 I CA 0.357 61.656 61.300 -0.002 0.000 1.353 64 I CB -0.278 37.695 38.000 -0.045 0.000 1.054 64 I HN 0.160 nan 8.210 nan 0.000 0.407 65 L N 0.989 122.221 121.223 0.015 0.000 1.991 65 L HA -0.321 4.019 4.340 0.000 0.000 0.221 65 L C 2.140 179.021 176.870 0.018 0.000 1.079 65 L CA 2.120 56.974 54.840 0.024 0.000 0.778 65 L CB -1.464 40.616 42.059 0.035 0.000 0.893 65 L HN 0.288 nan 8.230 nan 0.000 0.437 66 N N -1.210 117.500 118.700 0.016 0.000 2.149 66 N HA -0.191 4.549 4.740 0.000 0.000 0.188 66 N C 1.676 177.193 175.510 0.012 0.000 1.019 66 N CA 1.124 54.182 53.050 0.013 0.000 0.857 66 N CB 0.023 38.517 38.487 0.012 0.000 0.997 66 N HN 0.361 nan 8.380 nan 0.000 0.426 67 E N 0.246 120.454 120.200 0.014 0.000 2.110 67 E HA -0.125 4.225 4.350 0.000 0.000 0.193 67 E C 1.797 178.402 176.600 0.009 0.000 0.988 67 E CA 0.654 57.062 56.400 0.014 0.000 0.804 67 E CB -0.153 29.559 29.700 0.020 0.000 0.745 67 E HN 0.294 nan 8.360 nan 0.000 0.458 68 L N 0.859 122.088 121.223 0.010 0.000 2.131 68 L HA -0.120 4.220 4.340 0.000 0.000 0.210 68 L C 2.335 179.204 176.870 -0.001 0.000 1.092 68 L CA 1.376 56.218 54.840 0.004 0.000 0.759 68 L CB -0.610 41.455 42.059 0.010 0.000 0.903 68 L HN 0.014 nan 8.230 nan 0.000 0.435 69 R N -0.610 119.892 120.500 0.003 0.000 2.081 69 R HA -0.149 4.191 4.340 0.000 0.000 0.235 69 R C 1.849 178.148 176.300 -0.001 0.000 1.131 69 R CA 1.318 57.418 56.100 0.001 0.000 0.960 69 R CB -0.296 30.006 30.300 0.003 0.000 0.856 69 R HN 0.383 nan 8.270 nan 0.000 0.436 70 D N 0.751 121.151 120.400 0.001 0.000 2.117 70 D HA -0.143 4.497 4.640 0.000 0.000 0.197 70 D C 1.987 178.285 176.300 -0.004 0.000 0.987 70 D CA 1.020 55.020 54.000 -0.000 0.000 0.829 70 D CB -0.087 40.715 40.800 0.003 0.000 0.961 70 D HN 0.182 nan 8.370 nan 0.000 0.460 71 L N 0.655 121.874 121.223 -0.007 0.000 2.017 71 L HA -0.109 4.231 4.340 0.000 0.000 0.208 71 L C 2.640 179.500 176.870 -0.016 0.000 1.073 71 L CA 1.394 56.226 54.840 -0.013 0.000 0.745 71 L CB -0.788 41.258 42.059 -0.021 0.000 0.894 71 L HN 0.085 nan 8.230 nan 0.000 0.432 72 G N -0.347 108.444 108.800 -0.015 0.000 2.505 72 G HA2 -0.336 3.624 3.960 0.000 0.000 0.220 72 G HA3 -0.336 3.624 3.960 0.000 0.000 0.220 72 G C 1.706 176.600 174.900 -0.009 0.000 1.145 72 G CA 1.077 46.168 45.100 -0.015 0.000 0.761 72 G HN 0.504 nan 8.290 nan 0.000 0.571 73 A N 1.798 124.614 122.820 -0.007 0.000 1.834 73 A HA -0.115 4.205 4.320 0.000 0.000 0.216 73 A C 2.237 179.818 177.584 -0.004 0.000 1.203 73 A CA 2.355 54.389 52.037 -0.005 0.000 0.621 73 A CB -0.833 18.165 19.000 -0.003 0.000 0.841 73 A HN 0.611 nan 8.150 nan 0.000 0.446 74 E N -0.304 119.893 120.200 -0.005 0.000 2.035 74 E HA -0.205 4.146 4.350 0.000 0.000 0.204 74 E C 0.854 177.452 176.600 -0.003 0.000 1.025 74 E CA 1.099 57.497 56.400 -0.004 0.000 0.835 74 E CB -0.808 28.890 29.700 -0.004 0.000 0.764 74 E HN 0.478 nan 8.360 nan 0.000 0.457 75 I N 3.251 123.817 120.570 -0.006 0.000 2.741 75 I HA -0.005 4.166 4.170 0.000 0.000 0.288 75 I C -2.442 173.678 176.117 0.005 0.000 1.192 75 I CA -2.073 59.226 61.300 -0.002 0.000 1.426 75 I CB 0.512 38.506 38.000 -0.010 0.000 1.367 75 I HN -0.015 nan 8.210 nan 0.000 0.563 76 P HA 0.276 nan 4.420 nan 0.000 0.284 76 P C -0.826 176.488 177.300 0.025 0.000 1.253 76 P CA -0.186 62.922 63.100 0.012 0.000 0.800 76 P CB 0.591 32.295 31.700 0.007 0.000 0.961 77 E N -0.638 119.573 120.200 0.018 0.000 3.547 77 E HA -0.210 4.140 4.350 0.000 0.000 0.309 77 E C -0.024 176.600 176.600 0.039 0.000 0.855 77 E CA 0.339 56.755 56.400 0.027 0.000 1.122 77 E CB -2.003 27.715 29.700 0.031 0.000 1.569 77 E HN 0.517 nan 8.360 nan 0.000 0.429 78 I N -1.141 119.442 120.570 0.022 0.000 2.436 78 I HA 0.377 4.547 4.170 0.000 0.000 0.289 78 I C -0.213 175.904 176.117 -0.001 0.000 1.010 78 I CA -0.619 60.687 61.300 0.010 0.000 1.098 78 I CB 1.305 39.304 38.000 -0.002 0.000 1.266 78 I HN -0.005 nan 8.210 nan 0.000 0.434 79 E N 4.986 125.184 120.200 -0.004 0.000 2.191 79 E HA 0.416 4.766 4.350 0.000 0.000 0.278 79 E C -1.053 175.537 176.600 -0.017 0.000 0.972 79 E CA -0.747 55.646 56.400 -0.010 0.000 0.804 79 E CB 1.692 31.385 29.700 -0.012 0.000 1.110 79 E HN 0.739 nan 8.360 nan 0.000 0.394 80 E N 2.548 122.738 120.200 -0.017 0.000 2.191 80 E HA 0.340 4.690 4.350 0.000 0.000 0.278 80 E C -1.273 175.312 176.600 -0.025 0.000 0.972 80 E CA -0.792 55.597 56.400 -0.019 0.000 0.804 80 E CB 1.246 30.939 29.700 -0.012 0.000 1.110 80 E HN 0.298 nan 8.360 nan 0.000 0.394 81 V N 4.092 123.985 119.914 -0.034 0.000 2.555 81 V HA 0.285 4.405 4.120 0.000 0.000 0.302 81 V C -0.322 175.751 176.094 -0.035 0.000 1.038 81 V CA -0.980 61.294 62.300 -0.044 0.000 0.887 81 V CB 1.623 33.400 31.823 -0.078 0.000 0.991 81 V HN 0.736 nan 8.190 nan 0.000 0.434 82 E N 4.147 124.330 120.200 -0.027 0.000 2.227 82 E HA 0.378 4.728 4.350 0.000 0.000 0.282 82 E C 0.222 176.808 176.600 -0.024 0.000 1.015 82 E CA -0.331 56.060 56.400 -0.016 0.000 0.823 82 E CB 2.314 32.012 29.700 -0.005 0.000 1.081 82 E HN 0.539 nan 8.360 nan 0.000 0.396 83 L N 0.581 121.792 121.223 -0.020 0.000 2.425 83 L HA 0.055 4.395 4.340 0.000 0.000 0.215 83 L C 1.368 178.229 176.870 -0.015 0.000 1.065 83 L CA 0.396 55.219 54.840 -0.027 0.000 0.842 83 L CB 0.046 42.087 42.059 -0.029 0.000 1.033 83 L HN 0.499 nan 8.230 nan 0.000 0.474 84 Q N 0.799 120.598 119.800 -0.003 0.000 2.852 84 Q HA 0.531 4.872 4.340 0.000 0.000 0.262 84 Q C -2.414 173.597 176.000 0.018 0.000 1.051 84 Q CA -1.379 54.428 55.803 0.006 0.000 0.894 84 Q CB -1.128 27.615 28.738 0.008 0.000 1.381 84 Q HN 0.003 nan 8.270 nan 0.000 0.501 85 P HA 0.543 nan 4.420 nan 0.000 0.268 85 P C -0.987 176.331 177.300 0.031 0.000 1.541 85 P CA 0.226 63.342 63.100 0.027 0.000 1.093 85 P CB 0.169 31.888 31.700 0.031 0.000 1.551 86 A N 0.000 122.833 122.820 0.022 0.000 2.254 86 A HA 0.000 4.320 4.320 0.000 0.000 0.244 86 A CA 0.000 52.049 52.037 0.020 0.000 0.836 86 A CB 0.000 19.009 19.000 0.015 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486