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 3jrg_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFEQRVNSDV LTVSTVNSQD QVTQKPLRDS VKQALKNYFA QLNGQDVNDL DATA SEQUENCE YELVLAEVEQ PLLDMVMQYT RGNQTRAALM MGINRGTLRK KLKKYGMN 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 0.000 175.976 176.300 -0.540 0.000 1.140 1 M CA 0.000 55.041 55.300 -0.431 0.000 0.988 1 M CB 0.000 32.500 32.600 -0.167 0.000 1.302 2 F N 0.676 120.626 119.950 -0.000 0.000 2.443 2 F HA 0.512 4.908 4.527 -0.219 0.000 0.335 2 F C 0.717 176.517 175.800 -0.001 0.000 1.104 2 F CA -0.670 57.330 58.000 -0.000 0.000 1.013 2 F CB 0.822 39.822 39.000 -0.000 0.000 1.136 2 F HN 0.324 nan 8.300 nan 0.000 0.470 3 E N 1.194 121.491 120.200 0.162 0.000 2.366 3 E HA 0.071 4.289 4.350 -0.220 0.000 0.266 3 E C -0.414 176.239 176.600 0.089 0.000 1.051 3 E CA -0.641 55.813 56.400 0.091 0.000 0.884 3 E CB 0.793 30.528 29.700 0.058 0.000 1.006 3 E HN 0.554 nan 8.360 nan 0.000 0.417 4 Q N 2.154 121.990 119.800 0.059 0.000 2.361 4 Q HA -0.010 4.198 4.340 -0.220 0.000 0.276 4 Q C -0.462 175.557 176.000 0.031 0.000 1.022 4 Q CA 0.372 56.201 55.803 0.044 0.000 0.898 4 Q CB 0.580 29.337 28.738 0.031 0.000 1.246 4 Q HN 0.315 nan 8.270 nan 0.000 0.410 5 R N 4.065 124.577 120.500 0.020 0.000 2.415 5 R HA 0.243 4.451 4.340 -0.220 0.000 0.292 5 R C -0.722 175.579 176.300 0.001 0.000 1.295 5 R CA -0.508 55.597 56.100 0.009 0.000 1.137 5 R CB 0.559 30.860 30.300 0.002 0.000 1.135 5 R HN 0.583 nan 8.270 nan 0.000 0.560 6 V N 1.172 121.087 119.914 0.003 0.000 3.178 6 V HA -0.017 3.971 4.120 -0.220 0.000 0.306 6 V C 0.914 177.005 176.094 -0.005 0.000 1.107 6 V CA 0.201 62.501 62.300 0.000 0.000 1.195 6 V CB 0.667 32.491 31.823 0.002 0.000 0.993 6 V HN 0.803 nan 8.190 nan 0.000 0.493 7 N N 1.254 119.950 118.700 -0.007 0.000 2.381 7 N HA -0.122 4.486 4.740 -0.220 0.000 0.182 7 N C 1.818 177.321 175.510 -0.012 0.000 1.025 7 N CA 1.097 54.140 53.050 -0.011 0.000 0.888 7 N CB -0.206 38.275 38.487 -0.010 0.000 0.965 7 N HN 0.814 nan 8.380 nan 0.000 0.438 8 S N 0.851 116.546 115.700 -0.008 0.000 2.383 8 S HA -0.133 4.205 4.470 -0.220 0.000 0.229 8 S C 0.842 175.436 174.600 -0.011 0.000 1.030 8 S CA 1.277 59.471 58.200 -0.009 0.000 1.002 8 S CB -0.107 63.090 63.200 -0.005 0.000 0.829 8 S HN 0.331 nan 8.310 nan 0.000 0.467 9 D N 0.154 120.548 120.400 -0.010 0.000 2.340 9 D HA 0.229 4.737 4.640 -0.220 0.000 0.217 9 D C 1.487 177.778 176.300 -0.015 0.000 1.081 9 D CA 0.001 53.995 54.000 -0.010 0.000 0.842 9 D CB 0.145 40.942 40.800 -0.005 0.000 0.934 9 D HN 0.184 nan 8.370 nan 0.000 0.511 10 V N 0.171 120.073 119.914 -0.019 0.000 2.323 10 V HA -0.053 3.935 4.120 -0.220 0.000 0.244 10 V C 1.056 177.131 176.094 -0.030 0.000 1.041 10 V CA 1.000 63.284 62.300 -0.026 0.000 1.025 10 V CB -0.114 31.691 31.823 -0.030 0.000 0.656 10 V HN 0.173 nan 8.190 nan 0.000 0.451 11 L N 1.868 123.073 121.223 -0.030 0.000 2.295 11 L HA 0.540 4.748 4.340 -0.220 0.000 0.281 11 L C -0.179 176.674 176.870 -0.027 0.000 1.018 11 L CA -0.055 54.765 54.840 -0.033 0.000 0.841 11 L CB 1.140 43.176 42.059 -0.039 0.000 1.218 11 L HN 0.288 nan 8.230 nan 0.000 0.424 12 T N 0.058 114.597 114.554 -0.024 0.000 2.903 12 T HA 0.688 4.906 4.350 -0.220 0.000 0.299 12 T C -0.913 173.775 174.700 -0.019 0.000 1.093 12 T CA -0.803 61.285 62.100 -0.019 0.000 1.002 12 T CB 2.558 71.417 68.868 -0.014 0.000 1.127 12 T HN 0.202 nan 8.240 nan 0.000 0.488 13 V N 1.488 121.392 119.914 -0.017 0.000 2.680 13 V HA 0.647 4.635 4.120 -0.220 0.000 0.309 13 V C -0.108 175.979 176.094 -0.012 0.000 1.052 13 V CA -0.576 61.714 62.300 -0.016 0.000 0.908 13 V CB 2.263 34.075 31.823 -0.019 0.000 1.001 13 V HN 1.201 nan 8.190 nan 0.000 0.431 14 S N 4.225 119.919 115.700 -0.010 0.000 2.549 14 S HA 0.498 4.836 4.470 -0.220 0.000 0.283 14 S C 0.132 174.727 174.600 -0.007 0.000 1.320 14 S CA 0.093 58.288 58.200 -0.008 0.000 1.058 14 S CB 0.719 63.915 63.200 -0.006 0.000 0.882 14 S HN 1.093 nan 8.310 nan 0.000 0.498 15 T N -1.099 113.452 114.554 -0.005 0.000 2.838 15 T HA 0.738 4.955 4.350 -0.220 0.000 0.292 15 T C -0.809 173.890 174.700 -0.003 0.000 1.113 15 T CA -0.821 61.276 62.100 -0.004 0.000 1.008 15 T CB 1.043 69.909 68.868 -0.004 0.000 1.259 15 T HN 0.284 nan 8.240 nan 0.000 0.520 16 V N 2.944 122.856 119.914 -0.002 0.000 2.540 16 V HA 0.556 4.544 4.120 -0.220 0.000 0.302 16 V C -0.389 175.705 176.094 -0.000 0.000 1.035 16 V CA -0.985 61.315 62.300 -0.001 0.000 0.873 16 V CB 1.634 33.456 31.823 -0.001 0.000 0.992 16 V HN 1.117 nan 8.190 nan 0.000 0.428 17 N N 2.382 121.083 118.700 0.000 0.000 2.478 17 N HA 0.186 4.794 4.740 -0.220 0.000 0.275 17 N C 1.066 176.577 175.510 0.001 0.000 1.221 17 N CA -0.218 52.833 53.050 0.001 0.000 0.979 17 N CB 0.806 39.294 38.487 0.001 0.000 1.202 17 N HN 0.498 nan 8.380 nan 0.000 0.564 18 S N -1.401 114.300 115.700 0.002 0.000 2.520 18 S HA -0.189 4.149 4.470 -0.220 0.000 0.249 18 S C 0.467 175.068 174.600 0.001 0.000 0.983 18 S CA 0.939 59.140 58.200 0.002 0.000 0.958 18 S CB -0.489 62.712 63.200 0.002 0.000 0.750 18 S HN 0.662 nan 8.310 nan 0.000 0.527 19 Q N 0.710 120.511 119.800 0.001 0.000 2.186 19 Q HA 0.298 4.506 4.340 -0.220 0.000 0.241 19 Q C -0.664 175.337 176.000 0.001 0.000 0.849 19 Q CA -0.131 55.672 55.803 0.001 0.000 1.053 19 Q CB 0.001 28.740 28.738 0.001 0.000 1.146 19 Q HN 0.193 nan 8.270 nan 0.000 0.475 20 D N 0.768 121.168 120.400 0.001 0.000 2.737 20 D HA -0.205 4.303 4.640 -0.220 0.000 0.233 20 D C -0.667 175.634 176.300 0.000 0.000 1.155 20 D CA 1.017 55.017 54.000 0.000 0.000 0.667 20 D CB -0.640 40.160 40.800 0.000 0.000 1.060 20 D HN 0.273 nan 8.370 nan 0.000 0.427 21 Q N -0.351 119.450 119.800 0.000 0.000 2.341 21 Q HA 0.511 4.719 4.340 -0.220 0.000 0.268 21 Q C -0.744 175.256 176.000 0.000 0.000 1.013 21 Q CA -0.741 55.062 55.803 0.001 0.000 0.798 21 Q CB 1.559 30.297 28.738 0.001 0.000 1.253 21 Q HN 0.028 nan 8.270 nan 0.000 0.457 22 V N 3.199 123.113 119.914 0.000 0.000 2.614 22 V HA 0.551 4.539 4.120 -0.220 0.000 0.291 22 V C 0.247 176.341 176.094 -0.000 0.000 1.049 22 V CA 0.097 62.397 62.300 -0.001 0.000 1.038 22 V CB 1.200 33.022 31.823 -0.001 0.000 0.980 22 V HN 0.875 nan 8.190 nan 0.000 0.481 23 T N 3.611 118.164 114.554 -0.001 0.000 3.012 23 T HA 0.320 4.538 4.350 -0.220 0.000 0.330 23 T C -0.948 173.751 174.700 -0.002 0.000 1.321 23 T CA -0.806 61.294 62.100 -0.001 0.000 1.067 23 T CB 1.808 70.676 68.868 -0.000 0.000 1.235 23 T HN 0.532 nan 8.240 nan 0.000 0.479 24 Q N 2.431 122.229 119.800 -0.002 0.000 2.394 24 Q HA 0.471 4.679 4.340 -0.220 0.000 0.248 24 Q C -0.102 175.895 176.000 -0.004 0.000 0.992 24 Q CA -0.061 55.739 55.803 -0.004 0.000 0.888 24 Q CB 1.260 29.995 28.738 -0.005 0.000 1.257 24 Q HN 0.859 nan 8.270 nan 0.000 0.462 25 K N -0.396 120.000 120.400 -0.007 0.000 2.532 25 K HA 0.600 4.788 4.320 -0.220 0.000 0.265 25 K C -2.917 173.677 176.600 -0.010 0.000 0.948 25 K CA -1.977 54.307 56.287 -0.006 0.000 0.842 25 K CB 1.647 34.144 32.500 -0.005 0.000 1.392 25 K HN 0.100 nan 8.250 nan 0.000 0.436 26 P HA -0.124 nan 4.420 nan 0.000 0.266 26 P C 0.474 177.764 177.300 -0.016 0.000 1.186 26 P CA -0.310 62.783 63.100 -0.012 0.000 0.767 26 P CB 0.364 32.058 31.700 -0.010 0.000 0.820 27 L N 4.399 125.609 121.223 -0.022 0.000 2.083 27 L HA -0.153 4.055 4.340 -0.220 0.000 0.209 27 L C 2.255 179.108 176.870 -0.028 0.000 1.083 27 L CA 1.673 56.496 54.840 -0.028 0.000 0.752 27 L CB -0.758 41.281 42.059 -0.035 0.000 0.899 27 L HN 0.256 nan 8.230 nan 0.000 0.433 28 R N -0.136 120.350 120.500 -0.023 0.000 2.159 28 R HA -0.249 3.959 4.340 -0.220 0.000 0.249 28 R C 1.869 178.159 176.300 -0.016 0.000 1.136 28 R CA 2.046 58.134 56.100 -0.020 0.000 0.951 28 R CB -0.955 29.338 30.300 -0.012 0.000 0.876 28 R HN 0.460 nan 8.270 nan 0.000 0.440 29 D N -0.149 120.244 120.400 -0.011 0.000 2.178 29 D HA -0.059 4.449 4.640 -0.220 0.000 0.202 29 D C 1.938 178.232 176.300 -0.010 0.000 0.974 29 D CA 1.117 55.114 54.000 -0.006 0.000 0.841 29 D CB -0.144 40.654 40.800 -0.003 0.000 0.953 29 D HN 0.152 nan 8.370 nan 0.000 0.478 30 S N 0.238 115.927 115.700 -0.018 0.000 2.356 30 S HA -0.101 4.237 4.470 -0.220 0.000 0.223 30 S C 2.395 176.976 174.600 -0.033 0.000 1.032 30 S CA 0.639 58.824 58.200 -0.024 0.000 1.005 30 S CB -0.307 62.875 63.200 -0.030 0.000 0.867 30 S HN 0.093 nan 8.310 nan 0.000 0.449 31 V N 2.352 122.242 119.914 -0.041 0.000 2.332 31 V HA -0.203 3.785 4.120 -0.220 0.000 0.248 31 V C 2.451 178.521 176.094 -0.040 0.000 1.055 31 V CA 1.760 64.026 62.300 -0.056 0.000 1.038 31 V CB -0.596 31.189 31.823 -0.063 0.000 0.651 31 V HN 0.438 nan 8.190 nan 0.000 0.450 32 K N -0.255 120.136 120.400 -0.014 0.000 2.026 32 K HA -0.261 3.927 4.320 -0.220 0.000 0.208 32 K C 2.333 178.945 176.600 0.020 0.000 1.048 32 K CA 1.965 58.260 56.287 0.013 0.000 0.929 32 K CB -0.140 32.373 32.500 0.021 0.000 0.713 32 K HN 0.519 nan 8.250 nan 0.000 0.439 33 Q N -0.187 119.617 119.800 0.007 0.000 2.046 33 Q HA -0.134 4.074 4.340 -0.220 0.000 0.200 33 Q C 1.945 177.945 176.000 -0.001 0.000 0.975 33 Q CA 1.419 57.228 55.803 0.011 0.000 0.836 33 Q CB -0.138 28.602 28.738 0.004 0.000 0.896 33 Q HN 0.425 nan 8.270 nan 0.000 0.428 34 A N 0.642 123.445 122.820 -0.027 0.000 1.940 34 A HA -0.191 3.997 4.320 -0.220 0.000 0.219 34 A C 2.000 179.540 177.584 -0.073 0.000 1.176 34 A CA 1.306 53.315 52.037 -0.048 0.000 0.631 34 A CB -0.619 18.336 19.000 -0.076 0.000 0.814 34 A HN 0.414 nan 8.150 nan 0.000 0.446 35 L N -0.884 120.275 121.223 -0.108 0.000 2.068 35 L HA -0.133 4.075 4.340 -0.220 0.000 0.204 35 L C 2.538 179.315 176.870 -0.155 0.000 1.076 35 L CA 1.691 56.385 54.840 -0.244 0.000 0.753 35 L CB -0.471 41.485 42.059 -0.172 0.000 0.910 35 L HN 0.465 nan 8.230 nan 0.000 0.439 36 K N 0.428 120.879 120.400 0.085 0.000 2.077 36 K HA -0.307 3.881 4.320 -0.220 0.000 0.213 36 K C 2.125 178.805 176.600 0.133 0.000 1.051 36 K CA 2.189 58.594 56.287 0.197 0.000 0.929 36 K CB -0.197 32.378 32.500 0.124 0.000 0.715 36 K HN 0.187 nan 8.250 nan 0.000 0.451 37 N N 0.016 118.749 118.700 0.055 0.000 2.106 37 N HA -0.204 4.404 4.740 -0.220 0.000 0.188 37 N C 1.754 177.279 175.510 0.024 0.000 1.029 37 N CA 1.512 54.585 53.050 0.038 0.000 0.848 37 N CB -0.440 38.061 38.487 0.023 0.000 1.007 37 N HN 0.387 nan 8.380 nan 0.000 0.423 38 Y N 0.185 120.383 120.300 -0.169 0.000 2.151 38 Y HA -0.242 4.178 4.550 -0.216 0.000 0.284 38 Y C 1.773 177.570 175.900 -0.172 0.000 1.166 38 Y CA 1.792 59.752 58.100 -0.234 0.000 1.163 38 Y CB -0.436 37.782 38.460 -0.403 0.000 0.974 38 Y HN -0.041 nan 8.280 nan 0.000 0.511 39 F N -0.064 119.889 119.950 0.006 0.000 2.206 39 F HA -0.061 4.335 4.527 -0.218 0.000 0.298 39 F C 2.620 178.362 175.800 -0.097 0.000 1.090 39 F CA 0.850 58.804 58.000 -0.076 0.000 1.323 39 F CB -1.453 37.564 39.000 0.028 0.000 1.028 39 F HN 0.152 nan 8.300 nan 0.000 0.492 40 A N -0.006 122.887 122.820 0.121 0.000 1.903 40 A HA -0.300 3.888 4.320 -0.220 0.000 0.219 40 A C 2.155 179.734 177.584 -0.009 0.000 1.191 40 A CA 2.118 54.185 52.037 0.049 0.000 0.638 40 A CB -1.003 18.020 19.000 0.038 0.000 0.823 40 A HN 0.487 nan 8.150 nan 0.000 0.451 41 Q N -1.260 118.503 119.800 -0.062 0.000 2.291 41 Q HA 0.015 4.223 4.340 -0.220 0.000 0.205 41 Q C -0.289 175.636 176.000 -0.124 0.000 0.970 41 Q CA 0.053 55.799 55.803 -0.094 0.000 0.876 41 Q CB -0.240 28.428 28.738 -0.118 0.000 0.935 41 Q HN 0.480 nan 8.270 nan 0.000 0.455 42 L N 2.747 123.873 121.223 -0.161 0.000 2.617 42 L HA -0.034 4.174 4.340 -0.220 0.000 0.282 42 L C -0.535 176.308 176.870 -0.046 0.000 1.174 42 L CA 0.699 55.468 54.840 -0.118 0.000 1.016 42 L CB -0.057 41.953 42.059 -0.083 0.000 1.337 42 L HN 0.040 nan 8.230 nan 0.000 0.460 43 N N 3.556 122.231 118.700 -0.042 0.000 2.844 43 N HA 0.428 5.036 4.740 -0.220 0.000 0.268 43 N C 0.378 175.877 175.510 -0.018 0.000 1.574 43 N CA -0.109 52.927 53.050 -0.023 0.000 0.838 43 N CB 1.774 40.249 38.487 -0.020 0.000 1.177 43 N HN 0.492 nan 8.380 nan 0.000 0.495 44 G N 1.008 109.800 108.800 -0.013 0.000 4.831 44 G HA2 0.008 3.836 3.960 -0.220 0.000 0.231 44 G HA3 0.008 3.836 3.960 -0.220 0.000 0.231 44 G C 0.131 175.028 174.900 -0.004 0.000 1.006 44 G CA -0.432 44.660 45.100 -0.012 0.000 0.792 44 G HN 0.220 nan 8.290 nan 0.000 0.546 45 Q N 0.669 120.465 119.800 -0.006 0.000 2.471 45 Q HA 0.187 4.395 4.340 -0.220 0.000 0.223 45 Q C -0.471 175.542 176.000 0.022 0.000 1.045 45 Q CA -0.207 55.600 55.803 0.007 0.000 0.956 45 Q CB 1.150 29.892 28.738 0.006 0.000 1.249 45 Q HN 0.439 nan 8.270 nan 0.000 0.549 46 D N -0.189 120.231 120.400 0.032 0.000 2.358 46 D HA 0.324 4.832 4.640 -0.220 0.000 0.244 46 D C -0.429 175.915 176.300 0.075 0.000 1.163 46 D CA -0.485 53.547 54.000 0.052 0.000 0.945 46 D CB 1.025 41.851 40.800 0.044 0.000 1.152 46 D HN 0.307 nan 8.370 nan 0.000 0.451 47 V N 1.099 121.076 119.914 0.105 0.000 2.914 47 V HA 0.304 4.292 4.120 -0.220 0.000 0.314 47 V C 0.290 176.449 176.094 0.107 0.000 1.084 47 V CA -0.881 61.499 62.300 0.134 0.000 0.963 47 V CB 1.726 33.681 31.823 0.222 0.000 1.025 47 V HN 0.834 nan 8.190 nan 0.000 0.432 48 N N 0.973 119.730 118.700 0.094 0.000 2.232 48 N HA 0.082 4.690 4.740 -0.220 0.000 0.240 48 N C -0.119 175.435 175.510 0.074 0.000 1.307 48 N CA 0.047 53.142 53.050 0.074 0.000 0.859 48 N CB 0.511 39.031 38.487 0.054 0.000 1.260 48 N HN 0.824 nan 8.380 nan 0.000 0.501 49 D N -0.750 119.702 120.400 0.087 0.000 2.615 49 D HA 0.012 4.520 4.640 -0.220 0.000 0.274 49 D C 0.986 177.330 176.300 0.074 0.000 1.512 49 D CA -0.374 53.673 54.000 0.079 0.000 0.803 49 D CB -0.366 40.472 40.800 0.064 0.000 1.182 49 D HN 0.005 nan 8.370 nan 0.000 0.473 50 L N 0.451 121.723 121.223 0.081 0.000 2.131 50 L HA -0.051 4.157 4.340 -0.220 0.000 0.210 50 L C 1.958 178.828 176.870 0.001 0.000 1.092 50 L CA 1.531 56.374 54.840 0.005 0.000 0.759 50 L CB -0.769 41.321 42.059 0.052 0.000 0.903 50 L HN 0.149 nan 8.230 nan 0.000 0.435 51 Y N 0.177 120.463 120.300 -0.023 0.000 2.114 51 Y HA -0.253 4.159 4.550 -0.229 0.000 0.284 51 Y C 2.668 178.554 175.900 -0.023 0.000 1.119 51 Y CA 1.977 60.064 58.100 -0.021 0.000 1.108 51 Y CB -0.081 38.379 38.460 -0.001 0.000 0.995 51 Y HN 0.294 nan 8.280 nan 0.000 0.491 52 E N 0.509 120.863 120.200 0.258 0.000 2.209 52 E HA -0.215 4.003 4.350 -0.220 0.000 0.196 52 E C 1.984 178.615 176.600 0.051 0.000 0.993 52 E CA 1.222 57.722 56.400 0.165 0.000 0.819 52 E CB -0.629 29.151 29.700 0.133 0.000 0.745 52 E HN 0.527 nan 8.360 nan 0.000 0.477 53 L N -0.610 120.614 121.223 0.001 0.000 1.994 53 L HA -0.151 4.057 4.340 -0.220 0.000 0.208 53 L C 2.275 179.074 176.870 -0.118 0.000 1.071 53 L CA 1.628 56.431 54.840 -0.061 0.000 0.745 53 L CB -0.676 41.313 42.059 -0.118 0.000 0.892 53 L HN 0.095 nan 8.230 nan 0.000 0.431 54 V N -0.564 119.237 119.914 -0.187 0.000 2.237 54 V HA -0.284 3.704 4.120 -0.220 0.000 0.245 54 V C 2.499 178.471 176.094 -0.203 0.000 1.046 54 V CA 1.797 63.958 62.300 -0.233 0.000 1.007 54 V CB -0.687 30.954 31.823 -0.303 0.000 0.638 54 V HN 0.532 nan 8.190 nan 0.000 0.445 55 L N 0.853 121.933 121.223 -0.238 0.000 2.034 55 L HA -0.256 3.952 4.340 -0.220 0.000 0.217 55 L C 2.418 179.262 176.870 -0.045 0.000 1.077 55 L CA 2.657 57.404 54.840 -0.154 0.000 0.769 55 L CB -0.847 41.174 42.059 -0.062 0.000 0.890 55 L HN 0.274 nan 8.230 nan 0.000 0.435 56 A N -1.260 121.569 122.820 0.015 0.000 1.933 56 A HA -0.240 3.948 4.320 -0.220 0.000 0.218 56 A C 2.235 179.762 177.584 -0.095 0.000 1.175 56 A CA 1.664 53.747 52.037 0.078 0.000 0.628 56 A CB -0.643 18.456 19.000 0.166 0.000 0.814 56 A HN 0.559 nan 8.150 nan 0.000 0.444 57 E N -0.491 119.647 120.200 -0.103 0.000 2.204 57 E HA -0.070 4.148 4.350 -0.220 0.000 0.194 57 E C 1.656 178.165 176.600 -0.151 0.000 0.989 57 E CA 1.309 57.633 56.400 -0.127 0.000 0.824 57 E CB -0.070 29.558 29.700 -0.120 0.000 0.756 57 E HN 0.293 nan 8.360 nan 0.000 0.477 58 V N 0.197 120.020 119.914 -0.150 0.000 2.685 58 V HA -0.042 3.946 4.120 -0.220 0.000 0.244 58 V C 1.953 177.954 176.094 -0.156 0.000 1.054 58 V CA 1.265 63.481 62.300 -0.140 0.000 1.076 58 V CB -0.238 31.509 31.823 -0.127 0.000 0.725 58 V HN 0.208 nan 8.190 nan 0.000 0.467 59 E N 0.071 120.166 120.200 -0.176 0.000 2.077 59 E HA -0.264 3.954 4.350 -0.220 0.000 0.193 59 E C 2.293 178.684 176.600 -0.347 0.000 0.989 59 E CA 1.386 57.671 56.400 -0.192 0.000 0.800 59 E CB -0.099 29.555 29.700 -0.077 0.000 0.746 59 E HN 0.633 nan 8.360 nan 0.000 0.452 60 Q N -0.138 119.314 119.800 -0.580 0.000 2.014 60 Q HA -0.174 4.034 4.340 -0.220 0.000 0.207 60 Q C -0.616 175.229 176.000 -0.257 0.000 0.993 60 Q CA 1.963 57.432 55.803 -0.556 0.000 0.850 60 Q CB -0.933 27.503 28.738 -0.504 0.000 0.916 60 Q HN 0.271 nan 8.270 nan 0.000 0.417 61 P HA -0.149 nan 4.420 nan 0.000 0.217 61 P C 1.268 178.513 177.300 -0.092 0.000 1.150 61 P CA 0.799 63.830 63.100 -0.115 0.000 0.832 61 P CB -0.049 31.591 31.700 -0.100 0.000 0.787 62 L N -0.638 120.525 121.223 -0.100 0.000 1.989 62 L HA -0.159 4.049 4.340 -0.220 0.000 0.211 62 L C 2.202 179.040 176.870 -0.053 0.000 1.071 62 L CA 1.873 56.669 54.840 -0.073 0.000 0.749 62 L CB -1.487 40.530 42.059 -0.070 0.000 0.890 62 L HN -0.140 nan 8.230 nan 0.000 0.431 63 L N -0.653 120.535 121.223 -0.058 0.000 1.994 63 L HA -0.234 3.974 4.340 -0.220 0.000 0.208 63 L C 2.471 179.332 176.870 -0.015 0.000 1.071 63 L CA 1.656 56.483 54.840 -0.021 0.000 0.745 63 L CB -1.050 41.007 42.059 -0.004 0.000 0.892 63 L HN 0.354 nan 8.230 nan 0.000 0.431 64 D N 0.059 120.437 120.400 -0.037 0.000 2.154 64 D HA -0.278 4.230 4.640 -0.220 0.000 0.190 64 D C 2.151 178.449 176.300 -0.003 0.000 1.003 64 D CA 1.952 55.939 54.000 -0.022 0.000 0.849 64 D CB 0.028 40.803 40.800 -0.042 0.000 0.942 64 D HN 0.079 nan 8.370 nan 0.000 0.446 65 M N -0.402 119.191 119.600 -0.013 0.000 2.099 65 M HA -0.079 4.269 4.480 -0.220 0.000 0.262 65 M C 2.244 178.565 176.300 0.035 0.000 1.067 65 M CA 0.764 56.066 55.300 0.004 0.000 1.124 65 M CB -0.402 32.185 32.600 -0.022 0.000 1.353 65 M HN -0.081 nan 8.290 nan 0.000 0.410 66 V N -0.044 119.880 119.914 0.016 0.000 2.332 66 V HA -0.309 3.679 4.120 -0.220 0.000 0.248 66 V C 2.436 178.588 176.094 0.098 0.000 1.055 66 V CA 1.403 63.730 62.300 0.045 0.000 1.038 66 V CB -0.660 31.170 31.823 0.012 0.000 0.651 66 V HN 0.445 nan 8.190 nan 0.000 0.450 67 M N -0.861 118.776 119.600 0.062 0.000 2.175 67 M HA -0.167 4.181 4.480 -0.220 0.000 0.264 67 M C 2.185 178.521 176.300 0.060 0.000 1.063 67 M CA 1.499 56.833 55.300 0.057 0.000 1.119 67 M CB -1.256 31.366 32.600 0.038 0.000 1.377 67 M HN 0.419 nan 8.290 nan 0.000 0.415 68 Q N -1.267 118.571 119.800 0.064 0.000 2.084 68 Q HA -0.221 3.987 4.340 -0.220 0.000 0.202 68 Q C 2.059 178.108 176.000 0.081 0.000 0.978 68 Q CA 1.688 57.526 55.803 0.058 0.000 0.844 68 Q CB -0.337 28.433 28.738 0.053 0.000 0.898 68 Q HN 0.518 nan 8.270 nan 0.000 0.426 69 Y N 1.235 121.530 120.300 -0.008 0.000 2.114 69 Y HA -0.204 4.212 4.550 -0.223 0.000 0.284 69 Y C 2.345 178.242 175.900 -0.006 0.000 1.143 69 Y CA 1.864 59.959 58.100 -0.008 0.000 1.135 69 Y CB -0.251 38.203 38.460 -0.009 0.000 0.980 69 Y HN 0.142 nan 8.280 nan 0.000 0.499 70 T N -1.561 113.067 114.554 0.124 0.000 3.284 70 T HA 0.067 4.285 4.350 -0.220 0.000 0.252 70 T C 0.696 175.386 174.700 -0.017 0.000 1.144 70 T CA 0.242 62.362 62.100 0.033 0.000 1.021 70 T CB -0.693 68.228 68.868 0.089 0.000 0.984 70 T HN 0.376 nan 8.240 nan 0.000 0.545 71 R N 0.533 121.015 120.500 -0.031 0.000 3.301 71 R HA -0.205 4.003 4.340 -0.220 0.000 0.249 71 R C 1.375 177.670 176.300 -0.008 0.000 0.964 71 R CA 0.468 56.552 56.100 -0.027 0.000 0.653 71 R CB -1.928 28.340 30.300 -0.052 0.000 1.043 71 R HN 0.878 nan 8.270 nan 0.000 0.454 72 G N -0.915 107.890 108.800 0.009 0.000 2.199 72 G HA2 -0.360 3.468 3.960 -0.220 0.000 0.254 72 G HA3 -0.360 3.468 3.960 -0.220 0.000 0.254 72 G C -0.031 174.878 174.900 0.015 0.000 0.982 72 G CA 0.069 45.176 45.100 0.013 0.000 0.632 72 G HN 0.475 nan 8.290 nan 0.000 0.529 73 N N 1.223 119.931 118.700 0.014 0.000 2.416 73 N HA 0.243 4.851 4.740 -0.220 0.000 0.265 73 N C 1.559 177.084 175.510 0.025 0.000 1.195 73 N CA 0.303 53.362 53.050 0.015 0.000 0.943 73 N CB 0.500 38.993 38.487 0.011 0.000 1.115 73 N HN 0.602 nan 8.380 nan 0.000 0.481 74 Q N 1.644 121.456 119.800 0.021 0.000 2.123 74 Q HA -0.084 4.124 4.340 -0.220 0.000 0.199 74 Q C 1.117 177.131 176.000 0.024 0.000 0.966 74 Q CA 1.455 57.272 55.803 0.024 0.000 0.845 74 Q CB 0.160 28.910 28.738 0.020 0.000 0.907 74 Q HN 0.640 nan 8.270 nan 0.000 0.439 75 T N 0.752 115.318 114.554 0.020 0.000 2.746 75 T HA -0.113 4.105 4.350 -0.220 0.000 0.267 75 T C 1.749 176.463 174.700 0.023 0.000 1.039 75 T CA 0.968 63.079 62.100 0.018 0.000 1.142 75 T CB -0.083 68.794 68.868 0.014 0.000 0.866 75 T HN 0.229 nan 8.240 nan 0.000 0.444 76 R N 0.854 121.371 120.500 0.029 0.000 2.066 76 R HA 0.084 4.292 4.340 -0.220 0.000 0.232 76 R C 2.911 179.241 176.300 0.050 0.000 1.131 76 R CA 1.216 57.340 56.100 0.041 0.000 0.955 76 R CB -0.574 29.756 30.300 0.049 0.000 0.851 76 R HN 0.370 nan 8.270 nan 0.000 0.432 77 A N 1.470 124.322 122.820 0.052 0.000 1.883 77 A HA -0.177 4.011 4.320 -0.220 0.000 0.217 77 A C 2.380 179.983 177.584 0.032 0.000 1.186 77 A CA 1.952 54.020 52.037 0.050 0.000 0.624 77 A CB -0.693 18.336 19.000 0.048 0.000 0.822 77 A HN 0.416 nan 8.150 nan 0.000 0.444 78 A N -0.951 121.886 122.820 0.028 0.000 1.972 78 A HA 0.017 4.204 4.320 -0.220 0.000 0.219 78 A C 2.176 179.770 177.584 0.017 0.000 1.169 78 A CA 1.443 53.493 52.037 0.021 0.000 0.635 78 A CB -0.482 18.530 19.000 0.020 0.000 0.810 78 A HN 0.551 nan 8.150 nan 0.000 0.446 79 L N -1.316 119.918 121.223 0.020 0.000 2.179 79 L HA -0.058 4.150 4.340 -0.220 0.000 0.208 79 L C 2.624 179.502 176.870 0.013 0.000 1.096 79 L CA 0.932 55.782 54.840 0.016 0.000 0.779 79 L CB -0.158 41.913 42.059 0.020 0.000 0.922 79 L HN 0.406 nan 8.230 nan 0.000 0.443 80 M N -1.311 118.299 119.600 0.016 0.000 2.099 80 M HA -0.220 4.128 4.480 -0.220 0.000 0.262 80 M C 2.102 178.394 176.300 -0.013 0.000 1.067 80 M CA 1.865 57.165 55.300 0.001 0.000 1.124 80 M CB -0.142 32.457 32.600 -0.001 0.000 1.353 80 M HN 0.263 nan 8.290 nan 0.000 0.410 81 M N -0.841 118.756 119.600 -0.006 0.000 2.558 81 M HA 0.113 4.460 4.480 -0.220 0.000 0.255 81 M C 1.124 177.422 176.300 -0.003 0.000 1.113 81 M CA 0.735 56.030 55.300 -0.009 0.000 1.097 81 M CB -0.015 32.585 32.600 -0.001 0.000 1.426 81 M HN 0.540 nan 8.290 nan 0.000 0.488 82 G N 2.673 111.474 108.800 0.001 0.000 2.160 82 G HA2 -0.239 3.588 3.960 -0.220 0.000 0.251 82 G HA3 -0.239 3.588 3.960 -0.220 0.000 0.251 82 G C 0.103 175.007 174.900 0.007 0.000 1.008 82 G CA 0.469 45.570 45.100 0.003 0.000 0.724 82 G HN 0.641 nan 8.290 nan 0.000 0.514 83 I N -2.872 117.704 120.570 0.010 0.000 2.648 83 I HA 0.549 4.587 4.170 -0.220 0.000 0.304 83 I C 0.246 176.371 176.117 0.014 0.000 1.009 83 I CA -1.341 59.967 61.300 0.014 0.000 1.114 83 I CB 1.656 39.667 38.000 0.019 0.000 1.293 83 I HN 0.065 nan 8.210 nan 0.000 0.449 84 N N 3.815 122.522 118.700 0.013 0.000 2.454 84 N HA -0.017 4.591 4.740 -0.220 0.000 0.254 84 N C 1.018 176.536 175.510 0.014 0.000 1.228 84 N CA -0.029 53.028 53.050 0.012 0.000 0.900 84 N CB 0.993 39.486 38.487 0.009 0.000 1.089 84 N HN 0.762 nan 8.380 nan 0.000 0.449 85 R N 2.785 123.293 120.500 0.013 0.000 2.185 85 R HA -0.167 4.041 4.340 -0.220 0.000 0.247 85 R C 1.760 178.068 176.300 0.014 0.000 1.159 85 R CA 2.088 58.197 56.100 0.015 0.000 0.988 85 R CB -0.490 29.818 30.300 0.013 0.000 0.871 85 R HN 0.780 nan 8.270 nan 0.000 0.458 86 G N -0.739 108.067 108.800 0.011 0.000 2.404 86 G HA2 -0.265 3.563 3.960 -0.220 0.000 0.215 86 G HA3 -0.265 3.563 3.960 -0.220 0.000 0.215 86 G C 1.435 176.341 174.900 0.010 0.000 1.174 86 G CA 1.118 46.223 45.100 0.009 0.000 0.780 86 G HN 0.539 nan 8.290 nan 0.000 0.537 87 T N -0.312 114.249 114.554 0.012 0.000 2.951 87 T HA -0.011 4.207 4.350 -0.220 0.000 0.268 87 T C 2.286 177.000 174.700 0.024 0.000 1.073 87 T CA 1.136 63.245 62.100 0.015 0.000 1.134 87 T CB -0.180 68.698 68.868 0.017 0.000 0.884 87 T HN 0.112 nan 8.240 nan 0.000 0.479 88 L N 1.848 123.087 121.223 0.026 0.000 1.976 88 L HA 0.097 4.305 4.340 -0.220 0.000 0.209 88 L C 2.710 179.602 176.870 0.036 0.000 1.071 88 L CA 1.935 56.796 54.840 0.036 0.000 0.746 88 L CB -1.013 41.065 42.059 0.031 0.000 0.890 88 L HN 0.212 nan 8.230 nan 0.000 0.432 89 R N -0.183 120.332 120.500 0.025 0.000 2.119 89 R HA -0.269 3.939 4.340 -0.220 0.000 0.246 89 R C 2.501 178.809 176.300 0.014 0.000 1.146 89 R CA 2.272 58.384 56.100 0.020 0.000 0.962 89 R CB -0.401 29.907 30.300 0.013 0.000 0.863 89 R HN 0.526 nan 8.270 nan 0.000 0.442 90 K N 0.622 121.026 120.400 0.007 0.000 2.026 90 K HA -0.176 4.012 4.320 -0.220 0.000 0.208 90 K C 1.927 178.513 176.600 -0.024 0.000 1.048 90 K CA 1.759 58.040 56.287 -0.011 0.000 0.929 90 K CB -0.008 32.485 32.500 -0.011 0.000 0.713 90 K HN 0.179 nan 8.250 nan 0.000 0.439 91 K N 0.646 121.050 120.400 0.008 0.000 2.032 91 K HA -0.139 4.049 4.320 -0.220 0.000 0.209 91 K C 2.235 178.877 176.600 0.070 0.000 1.048 91 K CA 1.536 57.843 56.287 0.033 0.000 0.927 91 K CB -0.223 32.359 32.500 0.137 0.000 0.712 91 K HN 0.169 nan 8.250 nan 0.000 0.441 92 L N 1.211 122.488 121.223 0.090 0.000 2.079 92 L HA -0.232 3.976 4.340 -0.220 0.000 0.210 92 L C 2.631 179.534 176.870 0.056 0.000 1.081 92 L CA 1.330 56.233 54.840 0.105 0.000 0.752 92 L CB -0.389 41.711 42.059 0.069 0.000 0.896 92 L HN 0.208 nan 8.230 nan 0.000 0.433 93 K N 0.863 121.264 120.400 0.001 0.000 1.985 93 K HA -0.275 3.913 4.320 -0.220 0.000 0.210 93 K C 2.225 178.774 176.600 -0.085 0.000 1.047 93 K CA 1.811 58.081 56.287 -0.029 0.000 0.932 93 K CB -0.107 32.371 32.500 -0.036 0.000 0.716 93 K HN 0.039 nan 8.250 nan 0.000 0.439 94 K N -0.493 119.792 120.400 -0.192 0.000 2.163 94 K HA -0.222 3.966 4.320 -0.220 0.000 0.210 94 K C 0.896 177.223 176.600 -0.454 0.000 1.048 94 K CA 1.975 58.019 56.287 -0.404 0.000 0.928 94 K CB -0.136 31.951 32.500 -0.688 0.000 0.716 94 K HN 0.287 nan 8.250 nan 0.000 0.459 95 Y N -0.506 119.794 120.300 0.001 0.000 2.607 95 Y HA 0.298 4.850 4.550 0.005 0.000 0.266 95 Y C 0.809 176.708 175.900 -0.000 0.000 1.178 95 Y CA -0.172 57.928 58.100 -0.001 0.000 1.226 95 Y CB 0.755 39.213 38.460 -0.003 0.000 1.144 95 Y HN 0.210 nan 8.280 nan 0.000 0.528 96 G N 1.603 110.452 108.800 0.083 0.000 2.371 96 G HA2 -0.318 3.509 3.960 -0.220 0.000 0.299 96 G HA3 -0.318 3.509 3.960 -0.220 0.000 0.299 96 G C 0.004 174.944 174.900 0.067 0.000 1.014 96 G CA 0.206 45.340 45.100 0.057 0.000 1.097 96 G HN 0.383 nan 8.290 nan 0.000 0.512 97 M N 1.097 120.743 119.600 0.076 0.000 2.808 97 M HA 0.333 4.681 4.480 -0.220 0.000 0.225 97 M C 0.180 176.507 176.300 0.045 0.000 1.103 97 M CA -0.408 54.931 55.300 0.064 0.000 0.982 97 M CB 0.341 32.991 32.600 0.084 0.000 1.314 97 M HN 0.617 nan 8.290 nan 0.000 0.505 98 N N 0.000 118.719 118.700 0.032 0.000 1.763 98 N HA 0.000 4.608 4.740 -0.220 0.000 0.220 98 N CA 0.000 53.064 53.050 0.023 0.000 0.885 98 N CB 0.000 38.500 38.487 0.021 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667