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 2zjr_1_V DATA FIRST_RESID 1 DATA SEQUENCE MKPSEMRNLQ ATDFAKEIDA RKKELMELRF QAAAGQLAQP HRVRQLRREV DATA SEQUENCE AQLNTVKAEL ARKGEQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.267 176.300 -0.055 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 K N -0.948 119.431 120.400 -0.037 0.000 2.639 2 K HA 0.369 4.689 4.320 -0.000 0.000 0.155 2 K C -2.272 174.325 176.600 -0.005 0.000 2.086 2 K CA -0.177 56.092 56.287 -0.029 0.000 1.353 2 K CB -1.012 31.471 32.500 -0.028 0.000 2.331 2 K HN 0.215 nan 8.250 nan 0.000 0.554 3 P HA 0.134 nan 4.420 nan 0.000 0.000 3 P C 0.122 177.437 177.300 0.025 0.000 0.000 3 P CA -0.025 63.081 63.100 0.010 0.000 0.000 3 P CB 0.467 32.170 31.700 0.006 0.000 0.000 4 S N -0.642 115.074 115.700 0.026 0.000 2.693 4 S HA -0.105 4.365 4.470 -0.000 0.000 0.243 4 S C 0.624 175.248 174.600 0.040 0.000 0.973 4 S CA 0.867 59.088 58.200 0.035 0.000 0.969 4 S CB -0.975 62.239 63.200 0.024 0.000 0.771 4 S HN 0.461 nan 8.310 nan 0.000 0.542 5 E N -0.366 119.856 120.200 0.038 0.000 2.548 5 E HA 0.245 4.595 4.350 -0.000 0.000 0.206 5 E C 1.185 177.818 176.600 0.055 0.000 1.005 5 E CA -0.129 56.295 56.400 0.039 0.000 0.951 5 E CB 0.237 29.951 29.700 0.022 0.000 1.035 5 E HN 0.487 nan 8.360 nan 0.000 0.470 6 M N 0.682 120.327 119.600 0.074 0.000 2.940 6 M HA 0.032 4.512 4.480 -0.000 0.000 0.248 6 M C 1.827 178.296 176.300 0.283 0.000 1.379 6 M CA 1.014 56.367 55.300 0.088 0.000 1.262 6 M CB 0.367 32.973 32.600 0.010 0.000 1.201 6 M HN -0.078 nan 8.290 nan 0.000 0.553 7 R N 0.091 120.758 120.500 0.279 0.000 2.115 7 R HA 0.045 4.385 4.340 -0.000 0.000 0.230 7 R C 1.457 177.846 176.300 0.148 0.000 1.111 7 R CA 1.892 58.195 56.100 0.339 0.000 0.976 7 R CB -1.992 28.418 30.300 0.183 0.000 0.870 7 R HN 0.374 nan 8.270 nan 0.000 0.445 8 N N 0.227 118.994 118.700 0.112 0.000 2.200 8 N HA -0.188 4.552 4.740 -0.000 0.000 0.199 8 N C 0.128 175.658 175.510 0.033 0.000 0.987 8 N CA 1.662 54.746 53.050 0.057 0.000 0.908 8 N CB -0.158 38.364 38.487 0.058 0.000 1.035 8 N HN 0.291 nan 8.380 nan 0.000 0.481 9 L N -0.095 121.172 121.223 0.074 0.000 2.600 9 L HA 0.141 4.481 4.340 -0.000 0.000 0.221 9 L C 0.833 177.637 176.870 -0.110 0.000 1.197 9 L CA -0.712 54.146 54.840 0.030 0.000 0.838 9 L CB 0.142 42.283 42.059 0.137 0.000 1.474 9 L HN 0.109 nan 8.230 nan 0.000 0.514 10 Q N -0.032 119.718 119.800 -0.084 0.000 2.299 10 Q HA 0.173 4.513 4.340 -0.000 0.000 0.246 10 Q C 0.782 176.645 176.000 -0.228 0.000 0.935 10 Q CA 0.204 55.927 55.803 -0.133 0.000 0.887 10 Q CB 1.369 30.074 28.738 -0.056 0.000 1.223 10 Q HN 0.744 nan 8.270 nan 0.000 0.439 11 A N 2.496 125.151 122.820 -0.275 0.000 1.892 11 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 11 A C 2.038 179.586 177.584 -0.061 0.000 1.188 11 A CA 2.623 54.491 52.037 -0.281 0.000 0.631 11 A CB -1.044 17.850 19.000 -0.177 0.000 0.822 11 A HN 0.901 nan 8.150 nan 0.000 0.447 12 T N -1.940 112.595 114.554 -0.031 0.000 2.720 12 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 12 T C 1.493 176.230 174.700 0.063 0.000 1.037 12 T CA 1.574 63.685 62.100 0.019 0.000 1.144 12 T CB -0.606 68.265 68.868 0.004 0.000 0.864 12 T HN 0.480 nan 8.240 nan 0.000 0.444 13 D N 0.338 120.780 120.400 0.069 0.000 2.144 13 D HA -0.044 4.596 4.640 -0.000 0.000 0.199 13 D C 1.808 178.243 176.300 0.224 0.000 0.984 13 D CA 0.837 54.907 54.000 0.117 0.000 0.834 13 D CB -0.240 40.625 40.800 0.109 0.000 0.955 13 D HN 0.262 nan 8.370 nan 0.000 0.465 14 F N 1.842 121.788 119.950 -0.007 0.000 2.043 14 F HA -0.240 4.287 4.527 0.000 0.000 0.297 14 F C 2.607 178.402 175.800 -0.009 0.000 1.121 14 F CA 0.869 58.864 58.000 -0.008 0.000 1.199 14 F CB -1.227 37.769 39.000 -0.007 0.000 0.968 14 F HN -0.092 nan 8.300 nan 0.000 0.478 15 A N -0.211 122.727 122.820 0.197 0.000 1.873 15 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 15 A C 2.355 179.972 177.584 0.055 0.000 1.193 15 A CA 2.323 54.416 52.037 0.093 0.000 0.629 15 A CB -1.002 18.039 19.000 0.069 0.000 0.826 15 A HN 0.409 nan 8.150 nan 0.000 0.447 16 K N -0.521 119.915 120.400 0.060 0.000 2.103 16 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 16 K C 1.165 177.778 176.600 0.022 0.000 1.048 16 K CA 1.662 57.971 56.287 0.035 0.000 0.930 16 K CB -0.162 32.362 32.500 0.039 0.000 0.716 16 K HN 0.403 nan 8.250 nan 0.000 0.444 17 E N 0.352 120.570 120.200 0.030 0.000 2.511 17 E HA -0.015 4.335 4.350 -0.000 0.000 0.196 17 E C 1.547 178.123 176.600 -0.040 0.000 1.066 17 E CA 0.436 56.829 56.400 -0.011 0.000 0.871 17 E CB 0.176 29.859 29.700 -0.028 0.000 0.863 17 E HN 0.494 nan 8.360 nan 0.000 0.520 18 I N 0.692 121.250 120.570 -0.020 0.000 4.049 18 I HA -0.113 4.057 4.170 -0.000 0.000 0.237 18 I C 1.922 178.027 176.117 -0.021 0.000 1.076 18 I CA 0.299 61.581 61.300 -0.029 0.000 1.610 18 I CB -0.204 37.787 38.000 -0.015 0.000 1.544 18 I HN -0.056 nan 8.210 nan 0.000 0.458 19 D N 2.266 122.661 120.400 -0.008 0.000 2.421 19 D HA -0.194 4.446 4.640 -0.000 0.000 0.223 19 D C 1.401 177.690 176.300 -0.019 0.000 0.979 19 D CA 1.420 55.414 54.000 -0.011 0.000 0.959 19 D CB 0.289 41.088 40.800 -0.003 0.000 0.874 19 D HN 0.385 nan 8.370 nan 0.000 0.513 20 A N -0.061 122.747 122.820 -0.020 0.000 1.993 20 A HA 0.167 4.487 4.320 -0.000 0.000 0.207 20 A C 2.232 179.797 177.584 -0.032 0.000 1.224 20 A CA 0.038 52.061 52.037 -0.024 0.000 0.749 20 A CB 0.100 19.090 19.000 -0.017 0.000 0.884 20 A HN 0.008 nan 8.150 nan 0.000 0.467 21 R N 0.986 121.466 120.500 -0.034 0.000 2.062 21 R HA 0.038 4.378 4.340 -0.000 0.000 0.231 21 R C 1.534 177.809 176.300 -0.041 0.000 1.136 21 R CA 1.531 57.609 56.100 -0.038 0.000 0.948 21 R CB -0.506 29.769 30.300 -0.042 0.000 0.845 21 R HN 0.439 nan 8.270 nan 0.000 0.430 22 K N 0.840 121.216 120.400 -0.039 0.000 2.585 22 K HA -0.115 4.205 4.320 -0.000 0.000 0.194 22 K C 1.528 178.093 176.600 -0.058 0.000 1.037 22 K CA 0.671 56.933 56.287 -0.042 0.000 0.964 22 K CB 0.060 32.540 32.500 -0.034 0.000 0.787 22 K HN 0.134 nan 8.250 nan 0.000 0.488 23 K N 1.085 121.449 120.400 -0.060 0.000 2.308 23 K HA -0.050 4.270 4.320 -0.000 0.000 0.197 23 K C 1.596 178.142 176.600 -0.090 0.000 1.049 23 K CA 0.514 56.754 56.287 -0.078 0.000 0.991 23 K CB 0.410 32.874 32.500 -0.060 0.000 0.836 23 K HN 0.073 nan 8.250 nan 0.000 0.500 24 E N 0.538 120.699 120.200 -0.065 0.000 2.042 24 E HA -0.105 4.245 4.350 -0.000 0.000 0.189 24 E C 1.855 178.420 176.600 -0.058 0.000 0.974 24 E CA 0.252 56.618 56.400 -0.056 0.000 0.806 24 E CB 0.064 29.742 29.700 -0.036 0.000 0.769 24 E HN 0.138 nan 8.360 nan 0.000 0.451 25 L N 1.371 122.565 121.223 -0.048 0.000 2.357 25 L HA -0.194 4.146 4.340 -0.000 0.000 0.220 25 L C 2.034 178.873 176.870 -0.052 0.000 1.123 25 L CA 1.560 56.379 54.840 -0.036 0.000 0.782 25 L CB -0.359 41.682 42.059 -0.030 0.000 0.910 25 L HN 0.334 nan 8.230 nan 0.000 0.442 26 M N -1.874 117.660 119.600 -0.110 0.000 2.240 26 M HA -0.058 4.422 4.480 -0.000 0.000 0.257 26 M C 1.931 178.069 176.300 -0.270 0.000 1.107 26 M CA 1.106 56.283 55.300 -0.205 0.000 1.169 26 M CB -0.212 32.202 32.600 -0.310 0.000 1.307 26 M HN 0.025 nan 8.290 nan 0.000 0.447 27 E N 1.106 121.141 120.200 -0.275 0.000 2.187 27 E HA -0.211 4.139 4.350 -0.000 0.000 0.199 27 E C 2.089 178.679 176.600 -0.017 0.000 1.004 27 E CA 1.127 57.415 56.400 -0.186 0.000 0.813 27 E CB -0.508 29.125 29.700 -0.111 0.000 0.736 27 E HN 0.475 nan 8.360 nan 0.000 0.468 28 L N 0.211 121.426 121.223 -0.012 0.000 1.961 28 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 28 L C 2.623 179.543 176.870 0.084 0.000 1.075 28 L CA 1.375 56.237 54.840 0.036 0.000 0.749 28 L CB -1.140 40.932 42.059 0.023 0.000 0.890 28 L HN 0.140 nan 8.230 nan 0.000 0.433 29 R N -0.750 119.799 120.500 0.080 0.000 2.153 29 R HA -0.240 4.100 4.340 -0.000 0.000 0.252 29 R C 2.355 178.810 176.300 0.258 0.000 1.158 29 R CA 1.736 57.917 56.100 0.135 0.000 0.975 29 R CB -0.351 30.021 30.300 0.120 0.000 0.871 29 R HN 0.219 nan 8.270 nan 0.000 0.450 30 F N 0.342 120.294 119.950 0.004 0.000 2.022 30 F HA -0.250 4.277 4.527 -0.000 0.000 0.293 30 F C 2.749 178.551 175.800 0.003 0.000 1.142 30 F CA 1.112 59.114 58.000 0.003 0.000 1.177 30 F CB -0.373 38.629 39.000 0.003 0.000 0.982 30 F HN 0.130 nan 8.300 nan 0.000 0.473 31 Q N 0.463 120.398 119.800 0.225 0.000 2.045 31 Q HA -0.386 3.954 4.340 -0.000 0.000 0.215 31 Q C 2.285 178.328 176.000 0.071 0.000 1.026 31 Q CA 2.003 57.874 55.803 0.113 0.000 0.885 31 Q CB -0.902 27.886 28.738 0.083 0.000 0.984 31 Q HN 0.532 nan 8.270 nan 0.000 0.414 32 A N 1.155 124.018 122.820 0.071 0.000 1.870 32 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 32 A C 2.374 179.974 177.584 0.027 0.000 1.286 32 A CA 2.845 54.909 52.037 0.045 0.000 0.682 32 A CB -1.491 17.539 19.000 0.050 0.000 0.844 32 A HN 0.567 nan 8.150 nan 0.000 0.460 33 A N -1.000 121.834 122.820 0.024 0.000 1.997 33 A HA 0.058 4.378 4.320 -0.000 0.000 0.221 33 A C 2.325 179.892 177.584 -0.029 0.000 1.172 33 A CA 2.607 54.636 52.037 -0.013 0.000 0.645 33 A CB -0.936 18.037 19.000 -0.044 0.000 0.813 33 A HN 1.476 nan 8.150 nan 0.000 0.454 34 A N -1.469 121.341 122.820 -0.018 0.000 2.218 34 A HA 0.454 4.774 4.320 -0.000 0.000 0.209 34 A C 1.406 178.988 177.584 -0.004 0.000 1.168 34 A CA 1.028 53.053 52.037 -0.021 0.000 0.804 34 A CB -1.068 17.925 19.000 -0.010 0.000 0.834 34 A HN 2.136 nan 8.150 nan 0.000 0.482 35 G N -1.165 107.637 108.800 0.004 0.000 3.445 35 G HA2 0.110 4.070 3.960 -0.000 0.000 0.634 35 G HA3 0.110 4.070 3.960 -0.000 0.000 0.634 35 G C -0.168 174.738 174.900 0.009 0.000 0.909 35 G CA 0.531 45.634 45.100 0.004 0.000 0.740 35 G HN 1.184 nan 8.290 nan 0.000 0.441 36 Q N 0.273 120.080 119.800 0.011 0.000 4.431 36 Q HA -0.095 4.245 4.340 -0.000 0.000 0.223 36 Q C 0.557 176.565 176.000 0.013 0.000 0.873 36 Q CA 0.463 56.273 55.803 0.012 0.000 0.692 36 Q CB -1.259 27.489 28.738 0.017 0.000 0.810 36 Q HN 1.558 nan 8.270 nan 0.000 0.682 37 L N 1.727 122.960 121.223 0.017 0.000 2.704 37 L HA 0.397 4.737 4.340 -0.000 0.000 0.279 37 L C 0.573 177.443 176.870 0.000 0.000 1.147 37 L CA 1.007 55.858 54.840 0.018 0.000 0.994 37 L CB 0.114 42.187 42.059 0.024 0.000 1.332 37 L HN 0.410 nan 8.230 nan 0.000 0.471 38 A N 4.412 127.228 122.820 -0.006 0.000 2.348 38 A HA 0.164 4.484 4.320 -0.000 0.000 0.224 38 A C 1.005 178.551 177.584 -0.063 0.000 1.227 38 A CA -0.063 51.955 52.037 -0.030 0.000 0.885 38 A CB 0.154 19.140 19.000 -0.023 0.000 0.933 38 A HN 0.832 nan 8.150 nan 0.000 0.506 39 Q N -0.270 119.511 119.800 -0.032 0.000 2.354 39 Q HA 0.123 4.463 4.340 -0.000 0.000 0.372 39 Q C -1.890 174.125 176.000 0.025 0.000 0.923 39 Q CA -1.707 54.078 55.803 -0.029 0.000 1.123 39 Q CB 0.351 29.148 28.738 0.098 0.000 1.298 39 Q HN 0.272 nan 8.270 nan 0.000 0.419 40 P HA -0.308 nan 4.420 nan 0.000 0.220 40 P C 1.019 178.380 177.300 0.102 0.000 1.155 40 P CA 1.784 64.893 63.100 0.015 0.000 0.880 40 P CB -0.064 31.623 31.700 -0.022 0.000 0.790 41 H N -1.886 117.184 119.070 0.000 0.000 2.357 41 H HA -0.050 4.506 4.556 -0.000 0.000 0.301 41 H C 2.236 177.562 175.328 -0.004 0.000 1.082 41 H CA 0.716 56.763 56.048 -0.002 0.000 1.342 41 H CB -0.453 29.308 29.762 -0.003 0.000 1.389 41 H HN -0.138 nan 8.280 nan 0.000 0.511 42 R N 1.927 122.698 120.500 0.451 0.000 2.133 42 R HA -0.171 4.169 4.340 -0.000 0.000 0.245 42 R C 2.314 178.642 176.300 0.047 0.000 1.137 42 R CA 2.018 58.191 56.100 0.120 0.000 0.947 42 R CB -1.106 29.288 30.300 0.156 0.000 0.865 42 R HN 0.333 nan 8.270 nan 0.000 0.437 43 V N 1.023 120.981 119.914 0.073 0.000 2.227 43 V HA -0.405 3.715 4.120 -0.000 0.000 0.249 43 V C 2.394 178.499 176.094 0.019 0.000 1.046 43 V CA 2.697 65.019 62.300 0.038 0.000 1.015 43 V CB -0.687 31.162 31.823 0.043 0.000 0.648 43 V HN 0.456 nan 8.190 nan 0.000 0.460 44 R N -0.246 120.271 120.500 0.029 0.000 2.140 44 R HA -0.300 4.040 4.340 -0.000 0.000 0.250 44 R C 2.381 178.672 176.300 -0.014 0.000 1.150 44 R CA 2.281 58.388 56.100 0.012 0.000 0.966 44 R CB -0.590 29.726 30.300 0.027 0.000 0.869 44 R HN 0.742 nan 8.270 nan 0.000 0.445 45 Q N 1.288 121.067 119.800 -0.035 0.000 1.889 45 Q HA -0.179 4.161 4.340 -0.000 0.000 0.211 45 Q C 2.225 178.192 176.000 -0.054 0.000 0.988 45 Q CA 1.610 57.372 55.803 -0.069 0.000 0.861 45 Q CB -0.207 28.453 28.738 -0.130 0.000 0.922 45 Q HN 0.330 nan 8.270 nan 0.000 0.425 46 L N 0.627 121.820 121.223 -0.051 0.000 2.119 46 L HA -0.364 3.976 4.340 -0.000 0.000 0.226 46 L C 2.891 179.737 176.870 -0.040 0.000 1.093 46 L CA 2.015 56.829 54.840 -0.043 0.000 0.806 46 L CB -0.835 41.206 42.059 -0.030 0.000 0.902 46 L HN 0.324 nan 8.230 nan 0.000 0.444 47 R N -0.193 120.289 120.500 -0.030 0.000 2.096 47 R HA -0.211 4.129 4.340 -0.000 0.000 0.229 47 R C 2.284 178.563 176.300 -0.035 0.000 1.134 47 R CA 1.906 57.990 56.100 -0.027 0.000 0.917 47 R CB -0.801 29.490 30.300 -0.015 0.000 0.832 47 R HN 0.370 nan 8.270 nan 0.000 0.430 48 R N 1.384 121.863 120.500 -0.035 0.000 2.153 48 R HA -0.225 4.115 4.340 -0.000 0.000 0.252 48 R C 1.968 178.236 176.300 -0.053 0.000 1.158 48 R CA 2.073 58.149 56.100 -0.040 0.000 0.975 48 R CB -0.143 30.134 30.300 -0.039 0.000 0.871 48 R HN 0.391 nan 8.270 nan 0.000 0.450 49 E N -0.425 119.738 120.200 -0.061 0.000 2.017 49 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 49 E C 2.006 178.552 176.600 -0.091 0.000 0.997 49 E CA 1.763 58.117 56.400 -0.078 0.000 0.804 49 E CB -0.040 29.614 29.700 -0.076 0.000 0.757 49 E HN 0.188 nan 8.360 nan 0.000 0.448 50 V N 1.625 121.494 119.914 -0.076 0.000 2.370 50 V HA -0.359 3.761 4.120 -0.000 0.000 0.252 50 V C 2.322 178.370 176.094 -0.078 0.000 1.068 50 V CA 1.911 64.164 62.300 -0.077 0.000 1.061 50 V CB -0.971 30.821 31.823 -0.052 0.000 0.656 50 V HN 0.353 nan 8.190 nan 0.000 0.455 51 A N -0.337 122.445 122.820 -0.062 0.000 1.849 51 A HA -0.344 3.976 4.320 -0.000 0.000 0.217 51 A C 2.193 179.734 177.584 -0.071 0.000 1.202 51 A CA 2.367 54.372 52.037 -0.053 0.000 0.629 51 A CB -0.651 18.325 19.000 -0.041 0.000 0.834 51 A HN 0.644 nan 8.150 nan 0.000 0.447 52 Q N -0.364 119.383 119.800 -0.087 0.000 2.061 52 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 52 Q C 1.774 177.661 176.000 -0.189 0.000 0.984 52 Q CA 1.423 57.160 55.803 -0.110 0.000 0.846 52 Q CB -0.485 28.189 28.738 -0.107 0.000 0.902 52 Q HN 0.674 nan 8.270 nan 0.000 0.421 53 L N 1.131 122.212 121.223 -0.236 0.000 2.740 53 L HA -0.154 4.186 4.340 -0.000 0.000 0.242 53 L C 1.136 177.828 176.870 -0.297 0.000 1.175 53 L CA 0.336 54.944 54.840 -0.388 0.000 0.859 53 L CB -0.395 41.499 42.059 -0.275 0.000 0.992 53 L HN 0.304 nan 8.230 nan 0.000 0.454 54 N N -2.380 116.229 118.700 -0.152 0.000 2.441 54 N HA -0.004 4.736 4.740 -0.000 0.000 0.257 54 N C 1.662 177.175 175.510 0.006 0.000 1.058 54 N CA 0.950 53.978 53.050 -0.037 0.000 0.853 54 N CB 0.035 38.510 38.487 -0.020 0.000 1.694 54 N HN 0.051 nan 8.380 nan 0.000 0.542 55 T N 2.257 116.799 114.554 -0.019 0.000 2.653 55 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 55 T C 2.162 176.882 174.700 0.034 0.000 1.035 55 T CA 1.755 63.857 62.100 0.002 0.000 1.154 55 T CB -0.593 68.267 68.868 -0.014 0.000 0.862 55 T HN -0.073 nan 8.240 nan 0.000 0.441 56 V N 1.941 121.872 119.914 0.030 0.000 2.214 56 V HA -0.236 3.884 4.120 -0.000 0.000 0.244 56 V C 2.539 178.774 176.094 0.235 0.000 1.045 56 V CA 2.072 64.440 62.300 0.113 0.000 0.993 56 V CB -0.760 31.123 31.823 0.100 0.000 0.633 56 V HN 0.445 nan 8.190 nan 0.000 0.449 57 K N 0.217 120.881 120.400 0.441 0.000 2.163 57 K HA -0.324 3.996 4.320 -0.000 0.000 0.210 57 K C 2.000 178.709 176.600 0.181 0.000 1.048 57 K CA 2.100 58.667 56.287 0.467 0.000 0.928 57 K CB -0.380 32.444 32.500 0.540 0.000 0.716 57 K HN 0.489 nan 8.250 nan 0.000 0.459 58 A N 0.790 123.686 122.820 0.126 0.000 1.968 58 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 58 A C 1.673 179.290 177.584 0.054 0.000 1.169 58 A CA 1.328 53.406 52.037 0.069 0.000 0.638 58 A CB -0.261 18.768 19.000 0.048 0.000 0.812 58 A HN 0.488 nan 8.150 nan 0.000 0.446 59 E N 0.063 120.302 120.200 0.064 0.000 2.204 59 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 59 E C 1.775 178.398 176.600 0.038 0.000 0.989 59 E CA 0.807 57.235 56.400 0.047 0.000 0.824 59 E CB -0.252 29.479 29.700 0.052 0.000 0.756 59 E HN 0.631 nan 8.360 nan 0.000 0.477 60 L N 0.618 121.867 121.223 0.044 0.000 2.027 60 L HA -0.092 4.248 4.340 -0.000 0.000 0.206 60 L C 2.552 179.426 176.870 0.007 0.000 1.074 60 L CA 0.770 55.619 54.840 0.015 0.000 0.745 60 L CB -0.628 41.425 42.059 -0.010 0.000 0.898 60 L HN 0.111 nan 8.230 nan 0.000 0.433 61 A N -0.070 122.758 122.820 0.014 0.000 2.310 61 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 61 A C 2.211 179.799 177.584 0.007 0.000 1.197 61 A CA 1.692 53.735 52.037 0.009 0.000 0.690 61 A CB -0.502 18.508 19.000 0.017 0.000 0.779 61 A HN 0.490 nan 8.150 nan 0.000 0.496 62 R N -2.099 118.405 120.500 0.008 0.000 2.568 62 R HA 0.102 4.442 4.340 -0.000 0.000 0.254 62 R C -0.449 175.853 176.300 0.003 0.000 0.925 62 R CA -0.162 55.942 56.100 0.006 0.000 1.025 62 R CB 0.446 30.751 30.300 0.008 0.000 1.428 62 R HN 0.062 nan 8.270 nan 0.000 0.573 63 K N 1.030 121.432 120.400 0.003 0.000 2.299 63 K HA 0.356 4.676 4.320 -0.000 0.000 0.268 63 K C 0.229 176.826 176.600 -0.005 0.000 1.075 63 K CA -0.176 56.111 56.287 0.001 0.000 0.936 63 K CB 1.261 33.764 32.500 0.004 0.000 1.228 63 K HN 0.373 nan 8.250 nan 0.000 0.454 64 G N 2.038 110.834 108.800 -0.006 0.000 2.165 64 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.144 64 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.144 64 G C 0.301 175.196 174.900 -0.009 0.000 1.049 64 G CA 0.278 45.372 45.100 -0.010 0.000 0.741 64 G HN 0.585 nan 8.290 nan 0.000 0.493 65 E N -1.160 119.037 120.200 -0.006 0.000 1.338 65 E HA 0.068 4.418 4.350 -0.000 0.000 0.206 65 E C 0.522 177.121 176.600 -0.002 0.000 0.983 65 E CA 0.787 57.185 56.400 -0.005 0.000 1.002 65 E CB -0.360 29.337 29.700 -0.005 0.000 4.624 65 E HN 0.570 nan 8.360 nan 0.000 0.692 66 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 66 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 66 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 66 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 66 Q HN 0.000 nan 8.270 nan 0.000 0.481