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 3mxg_1_I DATA FIRST_RESID 1 DATA SEQUENCE ADcAKGKIEF SKYNEDDTFT VKVDGKEYWT SRWNLQPLLL SAQLTGMTVT DATA SEQUENCE IKSSTcESGS GFAEVQFNND 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 1 A HA 0.000 nan 4.320 nan 0.000 0.000 1 A C 0.000 177.520 177.584 -0.107 0.000 0.000 1 A CA 0.000 51.993 52.037 -0.074 0.000 0.000 1 A CB 0.000 18.965 19.000 -0.058 0.000 0.000 2 D N 0.927 121.264 120.400 -0.104 0.000 2.338 2 D HA 0.407 5.046 4.640 -0.001 0.000 0.255 2 D C 0.823 177.036 176.300 -0.144 0.000 1.237 2 D CA -0.062 53.856 54.000 -0.136 0.000 0.883 2 D CB 0.767 41.499 40.800 -0.112 0.000 1.087 2 D HN 0.494 nan 8.370 nan 0.000 0.485 3 c N 2.130 120.596 118.600 -0.224 0.000 2.507 3 c HA 0.529 5.099 4.570 -0.001 0.000 0.280 3 c C 1.020 175.027 174.090 -0.137 0.000 1.345 3 c CA 0.082 56.285 56.329 -0.210 0.000 1.736 3 c CB -0.516 41.725 42.510 -0.447 0.000 2.060 3 c HN 0.725 nan 8.230 nan 0.000 0.498 4 A N -0.065 122.639 122.820 -0.194 0.000 2.577 4 A HA 0.638 4.957 4.320 -0.001 0.000 0.297 4 A C -1.203 176.301 177.584 -0.134 0.000 1.060 4 A CA -0.400 51.575 52.037 -0.103 0.000 0.697 4 A CB 0.870 19.869 19.000 -0.002 0.000 1.281 4 A HN 0.248 nan 8.150 nan 0.000 0.402 5 K N 1.252 121.596 120.400 -0.092 0.000 2.413 5 K HA 0.682 5.002 4.320 -0.001 0.000 0.257 5 K C 0.014 176.574 176.600 -0.067 0.000 0.946 5 K CA 0.271 56.502 56.287 -0.092 0.000 0.823 5 K CB 1.790 34.242 32.500 -0.079 0.000 1.109 5 K HN 1.786 nan 8.250 nan 0.000 0.427 6 G N 2.506 111.265 108.800 -0.068 0.000 2.333 6 G HA2 0.074 4.033 3.960 -0.001 0.000 0.288 6 G HA3 0.074 4.033 3.960 -0.001 0.000 0.288 6 G C -1.650 173.228 174.900 -0.037 0.000 1.286 6 G CA -0.930 44.143 45.100 -0.045 0.000 0.865 6 G HN 0.423 nan 8.290 nan 0.000 0.506 7 K N -0.404 119.983 120.400 -0.020 0.000 2.087 7 K HA 0.562 4.882 4.320 -0.001 0.000 0.255 7 K C -0.214 176.380 176.600 -0.010 0.000 0.988 7 K CA -0.576 55.710 56.287 -0.002 0.000 0.915 7 K CB 1.894 34.401 32.500 0.011 0.000 1.043 7 K HN 0.329 nan 8.250 nan 0.000 0.457 8 I N 2.930 123.508 120.570 0.013 0.000 2.436 8 I HA -0.064 4.105 4.170 -0.001 0.000 0.289 8 I C 1.406 177.525 176.117 0.003 0.000 1.083 8 I CA 0.289 61.589 61.300 0.001 0.000 1.372 8 I CB 0.539 38.573 38.000 0.056 0.000 1.408 8 I HN 0.652 nan 8.210 nan 0.000 0.516 9 E N 5.932 126.099 120.200 -0.056 0.000 2.028 9 E HA -0.094 4.256 4.350 -0.001 0.000 0.191 9 E C -0.226 176.430 176.600 0.093 0.000 0.988 9 E CA 1.255 57.646 56.400 -0.015 0.000 0.799 9 E CB 0.140 29.797 29.700 -0.073 0.000 0.755 9 E HN 0.583 nan 8.360 nan 0.000 0.447 10 F N -0.848 119.121 119.950 0.031 0.000 2.686 10 F HA 0.568 5.095 4.527 -0.001 0.000 0.311 10 F C -0.834 174.976 175.800 0.018 0.000 1.128 10 F CA -1.518 56.498 58.000 0.027 0.000 0.946 10 F CB 1.208 40.214 39.000 0.010 0.000 1.336 10 F HN -0.173 nan 8.300 nan 0.000 0.457 11 S N 1.097 117.035 115.700 0.397 0.000 2.634 11 S HA 0.809 5.279 4.470 -0.001 0.000 0.296 11 S C -1.510 173.121 174.600 0.051 0.000 1.104 11 S CA -0.857 57.436 58.200 0.155 0.000 0.920 11 S CB 2.291 65.572 63.200 0.136 0.000 1.111 11 S HN 1.060 nan 8.310 nan 0.000 0.493 12 K N 0.914 121.100 120.400 -0.357 0.000 2.588 12 K HA 0.287 4.606 4.320 -0.001 0.000 0.250 12 K C -2.256 174.138 176.600 -0.343 0.000 0.972 12 K CA -0.559 55.605 56.287 -0.206 0.000 0.821 12 K CB 1.496 33.977 32.500 -0.032 0.000 1.249 12 K HN 0.765 nan 8.250 nan 0.000 0.442 13 Y N 4.853 125.083 120.300 -0.116 0.000 2.436 13 Y HA 0.229 4.778 4.550 -0.001 0.000 0.343 13 Y C -0.198 175.734 175.900 0.053 0.000 1.008 13 Y CA -0.081 58.087 58.100 0.113 0.000 1.241 13 Y CB 0.490 39.101 38.460 0.251 0.000 1.153 13 Y HN 0.536 nan 8.280 nan 0.000 0.521 14 N N 4.563 123.151 118.700 -0.186 0.000 2.493 14 N HA -0.005 4.734 4.740 -0.001 0.000 0.275 14 N C 0.876 176.310 175.510 -0.127 0.000 1.186 14 N CA -0.217 52.756 53.050 -0.128 0.000 0.978 14 N CB 1.004 39.392 38.487 -0.165 0.000 1.184 14 N HN 0.811 nan 8.380 nan 0.000 0.487 15 E N 0.262 120.442 120.200 -0.034 0.000 2.160 15 E HA -0.220 4.130 4.350 -0.001 0.000 0.195 15 E C 0.011 176.593 176.600 -0.030 0.000 0.991 15 E CA 1.404 57.810 56.400 0.011 0.000 0.810 15 E CB 0.089 29.787 29.700 -0.004 0.000 0.742 15 E HN 0.580 nan 8.360 nan 0.000 0.466 16 D N -0.762 119.576 120.400 -0.104 0.000 2.328 16 D HA -0.060 4.579 4.640 -0.001 0.000 0.226 16 D C -0.123 176.113 176.300 -0.107 0.000 1.066 16 D CA 0.422 54.358 54.000 -0.106 0.000 0.861 16 D CB 0.135 40.843 40.800 -0.154 0.000 0.912 16 D HN 0.047 nan 8.370 nan 0.000 0.521 17 D N -0.722 119.571 120.400 -0.178 0.000 3.077 17 D HA -0.164 4.475 4.640 -0.001 0.000 0.212 17 D C 0.048 176.222 176.300 -0.210 0.000 1.125 17 D CA 1.471 55.318 54.000 -0.256 0.000 0.970 17 D CB -2.108 38.689 40.800 -0.005 0.000 1.110 17 D HN 0.570 nan 8.370 nan 0.000 0.419 18 T N -2.328 112.119 114.554 -0.179 0.000 2.816 18 T HA 0.561 4.910 4.350 -0.001 0.000 0.282 18 T C -0.084 174.650 174.700 0.056 0.000 0.993 18 T CA -0.698 61.408 62.100 0.009 0.000 0.994 18 T CB 1.699 70.537 68.868 -0.049 0.000 1.025 18 T HN 0.059 nan 8.240 nan 0.000 0.529 19 F N 0.600 120.604 119.950 0.090 0.000 2.536 19 F HA 0.494 5.021 4.527 -0.001 0.000 0.322 19 F C -0.406 175.564 175.800 0.284 0.000 1.144 19 F CA -0.502 57.583 58.000 0.142 0.000 0.924 19 F CB 1.984 41.091 39.000 0.179 0.000 1.181 19 F HN 0.739 nan 8.300 nan 0.000 0.438 20 T N 5.767 120.246 114.554 -0.125 0.000 2.824 20 T HA 0.631 4.980 4.350 -0.001 0.000 0.280 20 T C -0.684 173.988 174.700 -0.046 0.000 0.995 20 T CA -0.576 61.574 62.100 0.083 0.000 1.009 20 T CB 1.346 70.278 68.868 0.106 0.000 0.955 20 T HN 0.515 nan 8.240 nan 0.000 0.452 21 V N 0.728 120.706 119.914 0.107 0.000 2.769 21 V HA 0.746 4.865 4.120 -0.001 0.000 0.312 21 V C -0.580 175.401 176.094 -0.188 0.000 1.061 21 V CA -1.235 61.058 62.300 -0.012 0.000 0.931 21 V CB 1.885 33.767 31.823 0.098 0.000 1.010 21 V HN 0.783 nan 8.190 nan 0.000 0.433 22 K N 2.482 122.597 120.400 -0.474 0.000 2.265 22 K HA 0.785 5.105 4.320 -0.001 0.000 0.267 22 K C -1.622 174.803 176.600 -0.291 0.000 0.994 22 K CA -0.529 55.431 56.287 -0.545 0.000 0.860 22 K CB 1.761 33.584 32.500 -1.128 0.000 1.099 22 K HN 0.768 nan 8.250 nan 0.000 0.448 23 V N 3.587 123.410 119.914 -0.151 0.000 2.623 23 V HA 0.154 4.273 4.120 -0.001 0.000 0.304 23 V C -0.522 175.542 176.094 -0.050 0.000 1.054 23 V CA -0.842 61.407 62.300 -0.086 0.000 0.882 23 V CB 1.569 33.351 31.823 -0.068 0.000 1.002 23 V HN 1.007 nan 8.190 nan 0.000 0.424 24 D N 3.783 124.153 120.400 -0.051 0.000 2.697 24 D HA -0.168 4.472 4.640 -0.001 0.000 0.235 24 D C 1.313 177.593 176.300 -0.033 0.000 1.167 24 D CA 2.158 56.138 54.000 -0.033 0.000 0.656 24 D CB -1.000 39.786 40.800 -0.023 0.000 1.025 24 D HN 1.669 nan 8.370 nan 0.000 0.419 25 G N 0.103 108.870 108.800 -0.055 0.000 2.189 25 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.267 25 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.267 25 G C 0.228 175.075 174.900 -0.089 0.000 0.975 25 G CA 0.807 45.873 45.100 -0.057 0.000 0.644 25 G HN 0.597 nan 8.290 nan 0.000 0.537 26 K N 0.590 120.916 120.400 -0.125 0.000 2.471 26 K HA 0.425 4.745 4.320 -0.001 0.000 0.252 26 K C -0.519 175.836 176.600 -0.409 0.000 0.938 26 K CA -0.686 55.458 56.287 -0.238 0.000 0.796 26 K CB 2.094 34.498 32.500 -0.161 0.000 1.161 26 K HN 0.349 nan 8.250 nan 0.000 0.425 27 E N 2.216 122.135 120.200 -0.468 0.000 2.283 27 E HA 0.287 4.637 4.350 -0.001 0.000 0.278 27 E C -1.013 175.224 176.600 -0.605 0.000 1.027 27 E CA -0.403 55.770 56.400 -0.380 0.000 0.843 27 E CB 0.817 30.438 29.700 -0.131 0.000 1.062 27 E HN 0.342 nan 8.360 nan 0.000 0.401 28 Y N 1.287 121.614 120.300 0.046 0.000 2.553 28 Y HA 0.441 4.991 4.550 -0.000 0.000 0.347 28 Y C -0.585 175.535 175.900 0.366 0.000 1.019 28 Y CA -1.155 57.024 58.100 0.132 0.000 1.032 28 Y CB 1.401 39.850 38.460 -0.018 0.000 1.284 28 Y HN 0.529 nan 8.280 nan 0.000 0.466 29 W N 0.544 122.135 121.300 0.486 0.000 2.936 29 W HA 0.768 5.428 4.660 -0.000 0.000 0.338 29 W C -1.703 174.844 176.519 0.048 0.000 1.121 29 W CA -1.055 56.464 57.345 0.291 0.000 1.209 29 W CB 1.679 31.213 29.460 0.124 0.000 1.420 29 W HN 0.590 nan 8.180 nan 0.000 0.516 30 T N 0.301 114.955 114.554 0.167 0.000 2.916 30 T HA 0.360 4.709 4.350 -0.001 0.000 0.292 30 T C 0.423 175.266 174.700 0.238 0.000 1.055 30 T CA -0.094 61.845 62.100 -0.269 0.000 1.009 30 T CB 1.656 70.066 68.868 -0.764 0.000 1.118 30 T HN 0.520 nan 8.240 nan 0.000 0.497 31 S N 2.292 118.099 115.700 0.178 0.000 2.593 31 S HA 0.297 4.767 4.470 -0.001 0.000 0.236 31 S C 0.269 174.965 174.600 0.159 0.000 0.991 31 S CA -0.682 57.664 58.200 0.242 0.000 0.963 31 S CB 0.082 63.460 63.200 0.297 0.000 0.865 31 S HN 0.556 nan 8.310 nan 0.000 0.488 32 R N 2.081 122.572 120.500 -0.014 0.000 2.272 32 R HA 0.153 4.493 4.340 -0.001 0.000 0.334 32 R C 0.664 176.874 176.300 -0.151 0.000 1.117 32 R CA -0.472 55.515 56.100 -0.188 0.000 0.966 32 R CB -0.638 29.498 30.300 -0.272 0.000 1.049 32 R HN 0.751 nan 8.270 nan 0.000 0.477 33 W N 3.193 124.506 121.300 0.021 0.000 2.392 33 W HA -0.077 4.583 4.660 -0.000 0.000 0.279 33 W C 0.773 177.292 176.519 -0.001 0.000 1.225 33 W CA 0.349 57.710 57.345 0.028 0.000 1.233 33 W CB -0.464 29.026 29.460 0.051 0.000 1.122 33 W HN 0.300 nan 8.180 nan 0.000 0.561 34 N N 1.321 119.654 118.700 -0.612 0.000 2.348 34 N HA -0.143 4.597 4.740 -0.001 0.000 0.185 34 N C 1.622 177.041 175.510 -0.152 0.000 1.019 34 N CA 1.435 54.292 53.050 -0.321 0.000 0.880 34 N CB -0.557 37.681 38.487 -0.415 0.000 0.965 34 N HN 0.356 nan 8.380 nan 0.000 0.437 35 L N 0.638 121.782 121.223 -0.131 0.000 2.291 35 L HA -0.108 4.232 4.340 -0.001 0.000 0.214 35 L C 2.175 178.992 176.870 -0.087 0.000 1.120 35 L CA 0.600 55.425 54.840 -0.024 0.000 0.799 35 L CB -0.142 41.947 42.059 0.050 0.000 0.925 35 L HN 0.215 nan 8.230 nan 0.000 0.446 36 Q N 0.330 119.997 119.800 -0.222 0.000 1.975 36 Q HA -0.195 4.144 4.340 -0.001 0.000 0.205 36 Q C -0.527 175.257 176.000 -0.361 0.000 0.990 36 Q CA 1.867 57.320 55.803 -0.583 0.000 0.845 36 Q CB -1.216 27.249 28.738 -0.455 0.000 0.913 36 Q HN 0.406 nan 8.270 nan 0.000 0.420 37 P HA -0.154 nan 4.420 nan 0.000 0.218 37 P C 1.254 178.511 177.300 -0.072 0.000 1.149 37 P CA 1.267 64.315 63.100 -0.087 0.000 0.817 37 P CB -0.125 31.549 31.700 -0.044 0.000 0.785 38 L N -1.435 119.739 121.223 -0.081 0.000 2.093 38 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 38 L C 2.771 179.647 176.870 0.010 0.000 1.085 38 L CA 1.202 55.973 54.840 -0.115 0.000 0.755 38 L CB -1.056 40.912 42.059 -0.152 0.000 0.904 38 L HN -0.074 nan 8.230 nan 0.000 0.435 39 L N -0.677 120.614 121.223 0.114 0.000 2.095 39 L HA -0.157 4.182 4.340 -0.001 0.000 0.204 39 L C 2.526 179.543 176.870 0.245 0.000 1.080 39 L CA 0.545 55.551 54.840 0.277 0.000 0.759 39 L CB -0.262 42.013 42.059 0.361 0.000 0.914 39 L HN 0.176 nan 8.230 nan 0.000 0.439 40 L N -0.595 120.731 121.223 0.171 0.000 2.042 40 L HA -0.243 4.097 4.340 -0.001 0.000 0.210 40 L C 2.619 179.563 176.870 0.123 0.000 1.076 40 L CA 1.746 56.701 54.840 0.192 0.000 0.749 40 L CB -0.323 41.832 42.059 0.160 0.000 0.893 40 L HN 0.124 nan 8.230 nan 0.000 0.432 41 S N -0.377 115.361 115.700 0.063 0.000 2.359 41 S HA -0.195 4.275 4.470 -0.001 0.000 0.224 41 S C 2.088 176.720 174.600 0.053 0.000 1.035 41 S CA 1.160 59.378 58.200 0.030 0.000 1.018 41 S CB -0.652 62.528 63.200 -0.034 0.000 0.876 41 S HN 0.667 nan 8.310 nan 0.000 0.448 42 A N 1.017 123.891 122.820 0.090 0.000 1.972 42 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 42 A C 2.096 179.758 177.584 0.131 0.000 1.169 42 A CA 1.700 53.825 52.037 0.147 0.000 0.635 42 A CB -0.567 18.622 19.000 0.314 0.000 0.810 42 A HN 0.586 nan 8.150 nan 0.000 0.446 43 Q N -0.400 119.483 119.800 0.138 0.000 2.033 43 Q HA -0.044 4.295 4.340 -0.001 0.000 0.196 43 Q C 2.017 178.075 176.000 0.096 0.000 0.970 43 Q CA 1.070 56.947 55.803 0.124 0.000 0.828 43 Q CB -0.217 28.618 28.738 0.161 0.000 0.895 43 Q HN 0.646 nan 8.270 nan 0.000 0.440 44 L N 0.593 121.870 121.223 0.091 0.000 2.081 44 L HA -0.204 4.136 4.340 -0.001 0.000 0.212 44 L C 2.457 179.359 176.870 0.053 0.000 1.080 44 L CA 1.914 56.795 54.840 0.068 0.000 0.754 44 L CB -0.598 41.496 42.059 0.059 0.000 0.893 44 L HN 0.482 nan 8.230 nan 0.000 0.433 45 T N -4.639 109.946 114.554 0.052 0.000 3.022 45 T HA 0.250 4.600 4.350 -0.001 0.000 0.250 45 T C 1.333 176.059 174.700 0.044 0.000 1.060 45 T CA 0.375 62.499 62.100 0.040 0.000 1.013 45 T CB 0.623 69.510 68.868 0.032 0.000 0.982 45 T HN 0.429 nan 8.240 nan 0.000 0.508 46 G N 2.216 111.050 108.800 0.055 0.000 2.246 46 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.273 46 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.273 46 G C 0.030 174.960 174.900 0.050 0.000 1.055 46 G CA 0.159 45.289 45.100 0.050 0.000 0.851 46 G HN 0.589 nan 8.290 nan 0.000 0.500 47 M N 0.442 120.084 119.600 0.070 0.000 2.252 47 M HA 0.126 4.605 4.480 -0.001 0.000 0.329 47 M C 1.046 177.384 176.300 0.063 0.000 1.101 47 M CA 0.878 56.227 55.300 0.082 0.000 1.117 47 M CB 0.269 32.959 32.600 0.149 0.000 1.563 47 M HN 0.155 nan 8.290 nan 0.000 0.445 48 T N 3.375 117.953 114.554 0.040 0.000 2.761 48 T HA 0.388 4.738 4.350 -0.001 0.000 0.296 48 T C -0.335 174.352 174.700 -0.021 0.000 0.934 48 T CA -0.636 61.467 62.100 0.004 0.000 1.091 48 T CB 0.090 68.953 68.868 -0.008 0.000 0.896 48 T HN 0.520 nan 8.240 nan 0.000 0.515 49 V N 2.213 122.082 119.914 -0.075 0.000 2.769 49 V HA 0.846 4.965 4.120 -0.001 0.000 0.312 49 V C -0.173 175.783 176.094 -0.230 0.000 1.058 49 V CA -0.683 61.498 62.300 -0.198 0.000 0.952 49 V CB 2.153 33.835 31.823 -0.234 0.000 1.019 49 V HN 0.729 nan 8.190 nan 0.000 0.445 50 T N 6.122 120.492 114.554 -0.306 0.000 2.833 50 T HA 0.544 4.894 4.350 -0.001 0.000 0.297 50 T C -0.395 174.080 174.700 -0.374 0.000 1.015 50 T CA -0.192 61.740 62.100 -0.281 0.000 0.963 50 T CB 0.706 69.448 68.868 -0.210 0.000 0.955 50 T HN 0.591 nan 8.240 nan 0.000 0.449 51 I N 4.120 124.420 120.570 -0.450 0.000 2.379 51 I HA 0.268 4.438 4.170 -0.001 0.000 0.290 51 I C 0.562 176.388 176.117 -0.485 0.000 1.063 51 I CA -0.428 60.487 61.300 -0.642 0.000 1.351 51 I CB 0.073 37.500 38.000 -0.955 0.000 1.410 51 I HN 0.457 nan 8.210 nan 0.000 0.505 52 K N 4.530 124.725 120.400 -0.341 0.000 2.274 52 K HA 0.659 4.979 4.320 -0.001 0.000 0.262 52 K C -0.365 176.137 176.600 -0.164 0.000 0.961 52 K CA -0.495 55.660 56.287 -0.221 0.000 0.833 52 K CB 2.333 34.743 32.500 -0.150 0.000 1.102 52 K HN 0.539 nan 8.250 nan 0.000 0.436 53 S N 0.426 116.031 115.700 -0.159 0.000 2.588 53 S HA 0.199 4.669 4.470 -0.001 0.000 0.269 53 S C 0.270 174.822 174.600 -0.081 0.000 1.157 53 S CA -0.628 57.505 58.200 -0.112 0.000 0.824 53 S CB 1.743 64.857 63.200 -0.143 0.000 1.126 53 S HN 0.508 nan 8.310 nan 0.000 0.464 54 S N 0.908 116.574 115.700 -0.056 0.000 2.436 54 S HA 0.103 4.572 4.470 -0.001 0.000 0.228 54 S C 0.607 175.194 174.600 -0.021 0.000 1.014 54 S CA 1.194 59.372 58.200 -0.037 0.000 0.950 54 S CB -0.066 63.116 63.200 -0.029 0.000 0.784 54 S HN 0.903 nan 8.310 nan 0.000 0.504 55 T N -2.058 112.488 114.554 -0.013 0.000 2.879 55 T HA 0.419 4.768 4.350 -0.001 0.000 0.290 55 T C 0.123 174.857 174.700 0.057 0.000 0.993 55 T CA -0.725 61.388 62.100 0.021 0.000 0.975 55 T CB 1.281 70.170 68.868 0.036 0.000 0.981 55 T HN 0.017 nan 8.240 nan 0.000 0.439 56 c N 1.982 120.627 118.600 0.075 0.000 2.926 56 c HA 0.176 4.746 4.570 -0.001 0.000 0.272 56 c C 1.083 175.326 174.090 0.255 0.000 1.249 56 c CA -0.397 56.023 56.329 0.151 0.000 1.691 56 c CB -0.920 41.625 42.510 0.058 0.000 1.983 56 c HN 0.834 nan 8.230 nan 0.000 0.615 57 E N 1.679 121.964 120.200 0.141 0.000 2.384 57 E HA 0.071 4.420 4.350 -0.001 0.000 0.266 57 E C 0.107 176.703 176.600 -0.007 0.000 1.012 57 E CA 0.264 56.704 56.400 0.066 0.000 0.901 57 E CB 0.440 30.166 29.700 0.043 0.000 0.967 57 E HN 0.200 nan 8.360 nan 0.000 0.435 58 S N 1.459 117.081 115.700 -0.130 0.000 2.573 58 S HA 0.242 4.712 4.470 -0.001 0.000 0.297 58 S C 1.277 175.777 174.600 -0.166 0.000 1.280 58 S CA 1.087 59.096 58.200 -0.318 0.000 1.061 58 S CB -0.247 62.816 63.200 -0.229 0.000 0.812 58 S HN 0.834 nan 8.310 nan 0.000 0.500 59 G N 2.918 111.608 108.800 -0.183 0.000 2.194 59 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.236 59 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.236 59 G C 0.160 175.207 174.900 0.245 0.000 0.987 59 G CA 0.264 45.402 45.100 0.063 0.000 0.635 59 G HN 1.469 nan 8.290 nan 0.000 0.520 60 S N 0.020 115.804 115.700 0.140 0.000 2.669 60 S HA 0.729 5.199 4.470 -0.001 0.000 0.270 60 S C 0.823 175.309 174.600 -0.190 0.000 1.225 60 S CA 0.080 58.367 58.200 0.146 0.000 0.991 60 S CB 1.855 65.132 63.200 0.129 0.000 0.987 60 S HN 1.562 nan 8.310 nan 0.000 0.552 61 G N -0.201 108.200 108.800 -0.666 0.000 2.504 61 G HA2 0.607 4.567 3.960 -0.001 0.000 0.288 61 G HA3 0.607 4.567 3.960 -0.001 0.000 0.288 61 G C -0.821 173.773 174.900 -0.511 0.000 1.182 61 G CA -0.901 43.327 45.100 -1.453 0.000 0.894 61 G HN 0.862 nan 8.290 nan 0.000 0.521 62 F N -2.137 117.470 119.950 -0.571 0.000 2.626 62 F HA 0.756 5.282 4.527 -0.001 0.000 0.311 62 F C 0.085 175.734 175.800 -0.252 0.000 1.088 62 F CA -1.246 56.554 58.000 -0.333 0.000 0.949 62 F CB 1.954 40.773 39.000 -0.300 0.000 1.322 62 F HN 0.635 nan 8.300 nan 0.000 0.461 63 A N 0.725 123.416 122.820 -0.216 0.000 2.630 63 A HA 0.433 4.753 4.320 -0.001 0.000 0.287 63 A C -0.451 177.106 177.584 -0.045 0.000 1.040 63 A CA -0.053 51.832 52.037 -0.253 0.000 0.971 63 A CB -0.247 18.632 19.000 -0.202 0.000 1.241 63 A HN 0.789 nan 8.150 nan 0.000 0.558 64 E N -0.381 119.895 120.200 0.128 0.000 2.292 64 E HA 0.608 4.958 4.350 -0.001 0.000 0.272 64 E C -1.950 174.685 176.600 0.057 0.000 0.881 64 E CA -0.507 55.938 56.400 0.074 0.000 0.754 64 E CB 2.615 32.310 29.700 -0.008 0.000 1.201 64 E HN 0.248 nan 8.360 nan 0.000 0.425 65 V N 3.379 123.259 119.914 -0.055 0.000 3.000 65 V HA 0.347 4.466 4.120 -0.001 0.000 0.300 65 V C -1.876 173.982 176.094 -0.393 0.000 1.251 65 V CA -0.431 61.705 62.300 -0.273 0.000 0.972 65 V CB 2.107 33.729 31.823 -0.335 0.000 1.065 65 V HN 0.801 nan 8.190 nan 0.000 0.431 66 Q N 3.840 123.351 119.800 -0.482 0.000 2.337 66 Q HA 0.679 5.018 4.340 -0.001 0.000 0.266 66 Q C -1.900 173.765 176.000 -0.557 0.000 1.023 66 Q CA -0.590 54.985 55.803 -0.380 0.000 0.829 66 Q CB 1.923 30.548 28.738 -0.188 0.000 1.306 66 Q HN 0.690 nan 8.270 nan 0.000 0.449 67 F N 2.306 122.241 119.950 -0.025 0.000 2.436 67 F HA 0.486 5.012 4.527 -0.001 0.000 0.340 67 F C -0.269 175.519 175.800 -0.019 0.000 1.113 67 F CA -0.784 57.205 58.000 -0.020 0.000 1.022 67 F CB 1.496 40.489 39.000 -0.010 0.000 1.128 67 F HN 0.498 nan 8.300 nan 0.000 0.466 68 N N 1.423 120.207 118.700 0.140 0.000 2.265 68 N HA 0.435 5.175 4.740 -0.001 0.000 0.300 68 N C -0.621 174.934 175.510 0.075 0.000 1.148 68 N CA -0.974 52.124 53.050 0.080 0.000 0.772 68 N CB 1.375 39.880 38.487 0.030 0.000 1.434 68 N HN 0.474 nan 8.380 nan 0.000 0.481 69 N N 0.109 118.839 118.700 0.051 0.000 2.031 69 N HA 0.285 5.025 4.740 -0.001 0.000 0.226 69 N C -0.789 174.738 175.510 0.029 0.000 1.175 69 N CA 0.391 53.465 53.050 0.039 0.000 0.987 69 N CB 0.183 38.686 38.487 0.027 0.000 1.230 69 N HN 0.524 nan 8.380 nan 0.000 0.452 70 D N 0.000 120.412 120.400 0.020 0.000 6.856 70 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 70 D CA 0.000 54.009 54.000 0.015 0.000 0.868 70 D CB 0.000 40.809 40.800 0.016 0.000 0.688 70 D HN 0.000 nan 8.370 nan 0.000 0.683